smiles,bde
NCCCC(=O)O,"[87.5990013819506, 82.3442410160198, 86.313862949985, 95.898435416006, None, 111.408575369012, 99.7325154059924, None, 93.3225109710177, None, 96.539749613992, None, 92.9729884580084, None, 113.009978337]"
CCOc1cccc(O)c1,"[89.0472921539323, 70.5596219959532, 102.375583313954, None, None, None, None, 112.91898953198, None, None, 101.574254321015, None, None, 94.9069711960124, None, 114.105609051016, 110.798009111984, 112.857493649992, 87.9140109000114, 114.323354674001]"
CC(C)(C)O,"[85.5577146050036, None, None, 96.4638210250054, 100.991925969005, None, None, None, None, None, None, None, None, 104.367924388989]"
C,"[103.833286721001, None, None, None]"
C[C@H](O)C(=O)O,"[None, None, None, None, 112.551896767015, 104.337803957029, None, None, None, 107.351102175019, None]"
O=c1cc(CO)occ1O,"[None, None, None, 109.679160565027, 83.2641692100157, None, None, None, 119.537326954963, None, 115.587785309019, 79.1069220850249, None, 104.647793403031, 114.458896618015, 93.1380233250555]"
O=C[C@H](O)[C@H](O)[C@H](O)CO,"[None, None, None, None, None, None, None, None, 98.248456620994, 92.4690987310322, None, 109.266887151998, None, 111.16321934999, None, 109.502203026974, 93.0118940160172, None, 109.217941449978]"
CO,"[93.3482388399974, 94.9565444069942, None, None, 101.922521815992]"
O=CCCCC(=O)O,"[None, 84.6992822929594, 82.6159524130115, 85.7346721429848, 95.4052133420029, None, 111.462541142983, 88.3959378120074, 92.297788774001, None, 98.5063628200206, None, 92.6774317190056, None, 114.041603132999]"
CN=C(N)N,"[81.9790307780144, None, 98.1091496230068, None, 87.9027157379864, None, None, None, None, None, None]"
C[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, 102.120187151028, None, None, None, 99.014017601023, None, 97.4948183120062, None, 98.7931344330099, None, 94.5718813900023, None]"
C=O,"[None, 87.3837657950036, None]"
Nc1ccccc1O,"[106.080396450017, None, None, None, None, None, 113.02001848101, None, 83.7919042790388, None, 111.271150898038, 111.822731309037, 111.169494440045, 111.064700437024, 76.5661381440192]"
CCNC(=O)O,"[None, None, 105.717696248005, None, 111.992158739037, None, None, None, None, None, 109.598211904017, 112.159703642006]"
NNCCc1ccccc1,"[66.53666179698, 67.3392458079868, 70.5903699369826, 100.909722289981, None, None, None, None, None, None, 79.7896518770133, None, 77.7069495059925, 89.6064026730188, None, 91.3816256339956, None, 110.809304273991, 110.935433582994, 111.319469091023, None, None]"
O=C(O)[C@@H]1C[C@H](O)CN1,"[None, 111.66522654997, None, None, None, None, None, None, None, None, None, 101.637005220999, None, None, 104.140138621993, 90.8018073180327, None, 93.1832039730128]"
NCCc1cnc[nH]1,"[90.3738461800431, 72.852539882014, 114.231738360018, None, None, None, None, None, 98.9675819349262, None, 92.4101128850028, None, 86.3038228060103, None, 115.285325970926, 114.919488223923, 96.3552619680298]"
C[C@H](N)Cc1ccccc1,"[None, None, None, 102.206155883989, None, None, None, None, None, None, 100.498703894984, None, None, None, 99.4206434329951, None, 88.763030577008, None, 110.575243417012, 110.838797196988, 111.263620789986, None, None]"
NCCc1ccccc1,"[87.0066328860194, 70.9179296350116, 101.407964436007, None, None, None, None, None, None, 98.3438379890029, None, 89.3547715640121, None, 88.2214903100198, None, 110.730865649047, 110.870172647016, 111.286838623034, None, None]"
C[C@H](N)CC1=CCCC=C1,"[None, None, None, 101.807060159998, None, None, None, None, None, None, 100.791750597993, None, None, None, 99.2744338360075, None, 86.3678287239914, None, 109.888121061999, 75.0783143049946, None, 75.3161402160005, None, 108.898539369, 109.746931536998]"
NCCc1ccc(O)cc1,"[86.9758849450257, 70.345641426994, 102.144660002002, None, None, None, 112.683046148005, None, None, None, 98.3275227550084, None, 89.2430749620087, None, 87.9014607200074, None, 110.623561610032, 111.630086046024, 87.0229481200139, None, None]"
CCOC(=O)[C@H](O)OCC,"[90.9122489019679, None, None, None, None, None, None, 87.401336046986, 88.7529904329976, 101.640142765992, None, None, 96.5265719249896, None, None, 108.706521614986, 94.6233371280151, None, 101.492678151007, None, None]"
CC(C)C(C)(N)N,"[86.3602986160104, None, 77.1246211540003, 80.6731845490298, 84.0027473030058, None, None, None, None, 94.6340047810238, None, None, None, 99.1388918920287, None, None, None, None, None, None]"
Nc1cccc(O)c1,"[105.846335593002, None, None, None, None, 112.565701965016, None, None, 92.6874718630159, None, 112.826745709034, 110.658074605016, 112.491655903024, 88.3212642410176, 112.755837191999]"
NC(=O)O,"[108.947485071001, None, 111.428028147999, None, None, 112.048634549001]"
CN1C=CC=C/C1=C/N=O,"[44.0517593089626, None, None, None, None, None, None, 64.1640502679777, None, None, 91.9978394719736, None, None, 111.837791524999, 115.007339484022, 111.372807356031, 113.040098769031, 78.8872939350087]"
C=Cc1ccccc1C=C,"[None, 112.076244945003, None, None, None, None, None, None, None, None, 109.453257325026, None, 99.6057585880271, 110.550770566002, 111.186437183002, None, None, None, None, None]"
NC1(C(=O)O)CC1,"[None, 96.9476304639966, None, 110.164852531013, None, None, None, 95.0412581219943, None, 110.649289479003, None, None, None, None]"
C=CC(=O)O,"[None, 105.548896327003, None, None, 110.46291930601, None, 112.181666457022, 113.182543311992]"
CCNC(C)(CC)CC,"[80.8137465649959, 81.9853058679629, 81.3841522459826, 81.8014457309991, 79.8467551959761, None, None, None, 100.349984262003, None, None, 88.8791197420002, None, 94.6647527220175, 99.4413512300141, None, None, None, None, None, None, None, None, None, None, None, None]"
c1ccc2cnncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.331391762029, None, 112.324738509018, 106.195230597048, None, None]"
O=C(O)CCC(=O)O,"[None, 109.824742652945, 92.8198762620027, 80.2069453619585, None, None, None, 113.510103009985, 91.0107678150045, None, None, None, None]"
NNC(=O)c1cccnc1,"[None, 81.6903766379942, None, 102.50861522201, None, None, None, None, None, None, 83.8019444230134, None, 77.9636006870222, 108.590432450029, 112.501696047034, 106.29500452801, 102.625959405035]"
C1CCc2nnnn2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 97.4126146329998, None, 98.0827942449842, None, 91.7612685790001, None, 95.7252429320153, None, 98.5546810130056, None]"
Nc1ccncc1N,"[108.536466676023, None, None, None, None, None, 107.174772145929, None, 88.1775646800237, None, 112.67677105802, 106.429918963026, 105.565211561034, 85.190621840003, None]"
N[C@@H]1C[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 94.5072479630228, None, None, 106.166992692012, None, None, 108.734132011023, 110.838169688025, 110.339300033001, None, None]"
O=C(O)c1cccnc1,"[None, 112.030436787976, 108.464303140991, None, None, None, None, None, None, 114.010227683007, 111.599338104994, 112.645395607993, 106.283709366003, 107.785965911991]"
CCN(CC)N=O,"[79.9095060959604, 68.5867336999762, None, None, 45.0438510379547, None, 101.126840404003, None, None, 85.9555553109979, None, None, None, None, None, None]"
C[C@](N)(CO)C(=O)O,"[None, None, None, 100.069487738998, None, None, 111.906817515003, 104.700504159005, None, None, 105.225729191999, None, 96.9639456980268, None, None, None]"
CCCC[C@H](O)/C=C/C=O,"[90.2696796859851, 87.3116022599628, 89.2870005919692, None, None, None, None, 97.2638950000186, None, 100.227620006991, None, None, 97.9422322290181, None, 96.7367874399939, None, 97.459677807988, None, None, 104.410595000988, 108.340056359019, 111.306918911019, 89.6214628890165]"
O=C(O)C1CCNCC1,"[None, None, 93.8376958600368, None, None, None, None, None, None, 113.084651908025, 88.5741503680212, None, None, None, None, 100.326766429026, None, None, None, None]"
OCCCCO,"[97.9616850080046, 87.2934044990088, 91.0007276710298, None, None, 102.582033775039, 92.4797663840409, None, 96.8384438980583, None, None, None, None, None, None]"
CN(C)CC(=O)NN,"[79.1897532730298, None, None, 83.5390181520352, None, 82.6190899580036, 81.03023717002, 92.7985409560208, None, None, None, None, None, 87.0097704310472, None, 84.3667025230143, 87.8054518430358, None]"
NC(=O)C1CCCCC1,"[100.528824327015, None, 85.6072878159854, None, None, None, None, None, None, 111.981491085992, None, 90.7051709319913, None, None, None, None, 97.708798881001, None, None, None, None, None]"
NCC(=O)O,"[83.1625127520227, 87.422043844005, None, None, 99.9239056510086, None, 78.129263063032, None, None]"
N=C(N)N=C(N)N,"[None, 99.2242331159916, 98.6983805739995, None, 101.908089108993, None, 93.5766521160181, 106.564833398007, None, None, None, None, None]"
N[C@H](CO)C(=O)O,"[None, None, 99.0874361539446, None, None, 111.785708278023, 104.929544944033, None, None, 96.1073959130135, None, 111.909327551032, None]"
OCC(O)CO,"[None, 87.3316825480905, 99.9170030520974, None, None, None, None, None, None, 105.765386932135, None, None, None]"
Cc1ccc(NN)cc1,"[None, None, None, None, 85.0186843740091, 58.6520112120187, None, None, None, None, None, None, None, 111.588042943023, 75.4667423760483, 79.2242662680139, None, None, None]"
CC(C)(CO)[C@H](O)C(=O)O,"[85.0845728190567, None, 85.1429311560521, 97.6391453820342, None, None, None, None, 110.776673806038, None, None, None, None, None, None, 95.7283804770787, None, 103.870937261066, None, 104.738154699017, None]"
CCNCCC(=O)OC,"[82.7395716859848, 83.7040530189752, 82.733924104999, 77.7000469070099, 93.7667873430018, None, None, 93.20014671597, 100.33868909996, None, None, 90.6405375050118, None, 94.0811693519928, 90.6700304280444, None, 92.8361914959971, None, 98.2108060810177, None, None]"
N#C/N=N/c1ccccc1,"[None, None, None, 77.0988932849939, None, None, None, None, None, None, 112.824863182039, 111.519644462017, 111.434303238018, None, None]"
C[C@H](N)C(=O)O,"[None, None, None, None, 110.559555692015, 100.780455436022, None, None, None, 100.321746356967, None, None]"
C[C@H](N)CC(C)(C)N,"[None, None, None, 81.3559143410182, 82.1942663650417, None, 86.270564829023, 100.779827927023, None, None, None, 100.050034960011, None, 99.2738063270091, None, None, None, None, None, None, None, 100.740294860016, None]"
N[C@H](CCC(=O)O)C(=O)O,"[None, None, 86.8428530368265, 95.3606602028657, None, 112.315325873863, None, None, 111.051522747915, 103.918627944875, None, None, 98.4436119199293, None, 91.3709579808798, None, 113.210153707887, None]"
O=C(CO)CO,"[None, 85.0952404719941, 89.8461111109844, None, None, 78.5020034090183, None, 105.548268818041, None, None, None]"
N[C@H](CC(=O)O)C(=O)O,"[None, None, 94.2938949029194, None, 114.364142758969, None, None, 110.69886269002, 108.192591743999, None, None, 95.8049365749567, None, 112.509853664014, None]"
NC(=O)CC[C@H](N)C(=O)O,"[104.899424512038, None, 90.4340870440337, None, None, None, None, None, 112.567584492011, 120.627310087994, None, 92.1685219200063, None, 96.773182962009, None, None, 100.580280065028, None, None]"
CC(C)=O,"[84.8649446690048, None, None, 95.0644759550071, None, None, None, None, None]"
CC(C)O,"[86.4098718269745, None, 95.8814926730131, None, None, None, 92.3028088460062, None, None, None, 103.797518708002]"
COc1ccnc(C)n1,"[84.7526205580031, 106.057806126038, None, None, None, None, 101.827767956982, None, None, 97.853125951029, None, None, 115.450988347008, 106.057806126038, 92.3925426330115, None, None]"
CC1(N)CC1,"[90.462324948998, 95.2872416499975, None, None, None, None, None, None, 95.4874170210093, None, None, None, None, None]"
CC(=O)/C(C)=N/O,"[None, None, 92.2381754190088, None, None, 64.3855609450248, 94.7369162570493, None, None, 89.2204846380301, None, None, None]"
O=C1CCO1,"[None, None, None, None, None, 99.1188116040437, None, 100.119688459014, None]"
N#CCCCCCC(=O)O,"[None, None, 83.1418049550036, 90.4227918819552, 89.2148370570087, 85.2401950509848, 95.825016863013, None, None, 92.2990437919978, None, 97.6629907240097, None, 95.8388220610139, None, 96.9714758060078, None, 91.0521834090069, None, 112.312815838012]"
C[C@H](O)CO,"[None, None, None, 97.7853549789861, 101.185198740999, None, None, None, 104.485268572014, 93.8458534769805, None, 103.047017944006]"
COC[C@H](O)COC(C)C,"[86.9407444410431, 86.6062821440314, None, None, None, 87.3316825479835, 88.0470428080322, 85.9417501129971, None, 95.609153767023, None, None, 95.6135463300119, None, None, 105.814960143045, 94.947131772018, None, 93.3589064930328, None, None, None, None, None, None]"
CC(=O)C(=O)O,"[None, None, 83.1279997570028, None, None, 93.218344477031, None, None, 114.918860715031]"
CN(/C=N/N)CC(=O)O,"[70.7773676190098, None, None, 68.7749864000002, 64.0718064449966, 86.9175266079947, None, 111.751195283003, 92.5381247210006, None, None, 100.949255357024, 81.864196631019, None, 92.376227399017, None, None]"
CN(C)N,"[62.3009760470088, None, 61.7970863200147, 89.2298972730064, None, None, None, None, None, 76.634536625007, None]"
O=C(O)CCCCC(=O)O,"[None, 111.894894843997, 95.2207256960049, 86.1256102499252, 89.2242496920206, None, None, None, None, 112.022906680031, 92.5676176439975, None, 98.2911272330289, None, None, None, None, None, None]"
CCCC(C)(CO)CO,"[89.057332298014, 86.3207655490032, 86.7091936200213, 87.903970756001, 85.3970723010168, None, None, None, 100.188086940019, None, None, 97.0681121920135, None, 96.3508694050409, None, 99.6898447940645, None, None, None, None, None, None, None, None]"
COC(=O)C(=O)C(C)C,"[None, None, None, 80.0795610350304, None, 83.3846509379969, 76.9332309089841, None, 98.0501637769952, None, None, 84.6923796940125, None, None, None, None, None, None]"
CC(C)N(C)N=O,"[80.3029542390014, None, 68.6708199059779, 68.7574161479732, 46.5228897509658, None, None, None, None, 87.1007592359958, None, None, None, 90.7321538189945, None, None]"
COC(=O)C1CCNCC1,"[92.6548413950269, None, None, 91.5629757350014, None, None, None, None, None, None, 97.4596778080236, None, None, 87.660497264045, None, None, None, None, 93.7216066950445, None, None, None, None]"
CNC(=O)CCC(=O)O,"[102.796641853032, 99.5135147649746, None, 88.7373027080373, 83.3112323850039, 96.004484436988, None, 112.686811201995, 93.631245399023, None, None, 111.560432547021, 91.9576788960393, None, 90.9925700540504, None, 111.746175211016]"
O=N[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, None, None, 86.805830006027, None, 94.293267394028, 93.8690713100289, None, 95.7559908730447, None]"
O=C(O)[C@@H]1CCCNC1,"[None, 104.756979969005, None, None, None, None, None, None, None, None, None, 90.819377570024, None, 91.313854662024, None, 88.2742010660294, None, 87.7395633980238, 84.7193625810157, None]"
O=C1C=c2ccccc2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 117.037958608032, 111.149414152024, 110.984379285013, 109.980364885015, 113.176268222008]"
O=C1NC[C@@H]2C=CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 107.870679626991, 92.992441236995, None, None, 110.506217427007, 110.091433977985, 110.029310586999, 110.587793597016, None]"
COC(CC#N)OC,"[None, 88.4812790360059, 80.7227577600116, None, None, None, None, None, None, None, 94.7632716350185, 94.6754203750262, None, None, None, None]"
NNC1CCCCC1,"[66.9232073410384, 67.051846685999, None, None, None, None, None, None, 79.6359121720447, None, 77.7609152800346, 91.6100389100253, None, None, None, None, 98.8376875720401, None, None, None, None, None]"
OCCc1ccccc1,"[96.9727308240046, 77.1340337890122, 103.154321983021, None, None, None, None, None, None, 103.936198197044, 93.8420884230257, None, 90.5677464610172, None, 111.096075887016, 110.985634303045, 111.35900215803, None, None]"
CCCC[C@H](N)C(=O)O,"[89.9483950780115, 87.2400662340008, 88.7511079060024, None, None, None, None, 110.356870285028, 100.222599935039, None, None, 97.6328702920144, None, 96.8691918390163, None, 97.1898489380272, None, None, 100.430932923013, None, None]"
Nc1ccncn1,"[110.001700191033, None, None, None, None, None, None, 102.43017659703, None, 113.498807848014, 105.74405162601, 106.27304171303]"
CCN(CC)CC,"[80.5746656359932, 75.8696031539586, None, None, None, None, 99.2135654630185, None, None, 91.1758026820158, None, None, None, None, None, None, None, None, None, None, None]"
CN1CC(=O)N=C1N,"[83.3011922409579, None, None, None, None, None, 115.71830718101, None, None, None, None, None, None, 106.406073621015, None]"
CNN,"[66.9282274130079, 66.9809381689997, 91.6263541440019, None, None, 77.7684453879977, 80.1253691919682, None]"
C=CC,"[None, 101.126212895005, 109.710536014992, None, 105.752836752006, 87.1691577170014, None, None]"
CCCC(=O)O,"[89.6390331410078, 85.0971229989894, 95.1416595620262, None, 112.045497004009, 100.252092857965, None, None, 97.7684122360289, None, 92.4471359160163, None, 111.756842864025]"
CCOCC,"[87.3228974220057, 85.7647925749801, None, None, 101.270539964997, None, None, 93.5848097329975, None, None, None, None, None, None]"
Nn1ccnn1,"[None, None, None, None, None, None, 87.2356736710475, None, 121.052761190025, 117.809167169011]"
CCCC[C@H](C)OC(C)=O,"[89.3045708439962, 87.6768124980038, 89.4055997929908, None, None, None, 101.824002902991, 94.1018771490119, None, 100.195617048036, None, None, 97.1158028760357, None, 97.4891707310205, None, 98.3770959660259, None, None, 101.727366517021, None, None, 97.2739351440289, None, None]"
CC(C)[C@H](O)C(=O)O,"[91.9043406309956, None, None, None, None, None, 113.385228719015, None, None, None, 97.5079960010443, None, None, None, None, 107.134611570031, None]"
CC(=O)C(N)=O,"[90.9191515010218, None, 80.2866390050069, None, None, 93.2277571120429, None, None, 120.624172543037, None]"
CC(C)C[C@H](N)C(=O)O,"[87.0806789480108, None, 86.7480991779944, None, None, None, None, 110.169872603001, None, None, None, None, None, None, None, 97.6510680530398, None, None, 100.257112930023, None, None]"
CC(C)[C@H](N)CO,"[87.4534192940328, None, None, None, None, 97.5757669730159, None, None, None, 94.7814693960439, None, None, None, None, 100.154201454034, None, 92.3316742600225, None, 105.355623555028]"
CN(C)N=O,"[70.3914495840211, None, 46.9188479300006, None, 90.5903367850315, None, None, None, None, None]"
CC(C)(N)C(=O)O,"[68.1412023099952, None, 78.7542620270235, 86.4920755060344, None, 109.559933855007, None, None, None, None, None, None, 100.486781224014, None, None]"
NC1CCCCC1,"[87.597118854991, None, None, None, None, None, None, 99.6082686240208, None, 90.6832081170111, None, None, None, None, 97.5688643740333, None, None, None, None, None]"
CCO,"[87.2513613959901, 94.8128448459825, 100.462935882003, None, None, 93.1882240449644, None, 102.238158842998]"
O=C(O)CCC(=O)C(=O)O,"[None, 113.292984895963, 95.5595805560055, 78.9971080099454, None, None, 84.366702522943, None, 110.198738016999, 113.215801289015, 95.2169606420144, None, 89.7024115499548, None, None]"
NCCC1CCCCC1,"[85.3769920129962, 80.3104843469824, 86.252994576996, None, None, None, None, None, None, 97.5989848059929, None, 89.9107445379995, None, 96.9306877210037, None, 95.0261979059967, None, None, None, None, 97.2569924010003, None, None, None, None, None]"
NC(=O)NC1CCCCC1,"[99.4564114460118, None, 95.5043597640379, None, None, None, None, None, None, None, 106.138754787012, None, 101.758741967013, 93.2001467160056, None, None, None, None, 96.5792826810349, None, None, None, None, None]"
CC[C@H](C)C(C)(CO)CO,"[None, None, None, None, 85.5715198029687, 83.4630895630129, None, None, None, 99.3290271190124, None, None, 96.9281776850101, None, None, 100.193734521005, None, None, 99.9333182860205, None, None, None, None, None, None, None, None]"
CC1=CN[C@H](O)N[C@@H]1O,"[106.520280259012, None, None, None, None, None, None, None, None, 85.3092210410246, None, None, 109.890003589029, 85.081435274029, None, None, 98.5860564630334, None, 106.724848193031]"
O=C(O)c1ccncn1,"[None, None, 98.894790891003, None, None, None, None, None, None, 112.453377854014, 113.283572261022, 106.210290813046, 107.747687863016]"
C[C@H](NN)c1ccccc1,"[None, None, 67.3367357720288, None, None, None, None, None, None, None, 99.8705673860362, None, None, None, 78.6124449930249, 79.5486884210153, None, 109.137620298039, 108.962545287017, 109.49404541003, None, None]"
O=C(O)C1CCCCC1,"[None, 110.920373367032, 93.5182937790228, None, None, None, None, None, None, 112.01537657205, 92.1766795370214, None, None, None, None, 97.6843260300628, None, None, None, None, None]"
CC[C@H](O)[C@H](C)C=O,"[89.0629798789641, None, None, None, None, None, None, 99.0096250379984, None, None, 96.1864620469922, None, None, 103.319984358995, None, 99.9772439160166, None, None, 88.1148137800038]"
CCCCCC=O,"[88.7856209010223, 87.6146891069823, 87.9886844710368, 81.9363601659795, 84.3315620189961, None, 100.110275824037, None, None, 96.6489361800374, None, 97.2595024370296, None, 97.6968762100311, None, 88.6902395329777, None, 88.9280654440193]"
NC(=O)[C@H](N)CCC(=O)O,"[101.883616257948, None, None, None, None, 85.1887393129364, 93.6601108129501, None, 110.715805432978, 116.395389391977, None, None, 103.237780680024, None, 95.7873663230011, None, 89.7682999950025, None, 110.576498434973]"
NCc1ccncc1,"[76.2461085539711, 93.7887501580177, None, None, None, None, None, None, 99.7764410360242, None, 77.0631252720128, None, 111.306291402021, 105.906576457028, None, None]"
O=Cc1ccc(CO)o1,"[None, 105.871435952974, None, None, None, 106.578638596007, 77.8368438689856, None, None, 90.3550209100193, 119.318326314017, 118.754823231977, 76.7813737310108, None, 103.486274244039]"
O=C1CC(=O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 91.2454561810183, None, 121.27301684904, None]"
CC/C=C/C(=O)O,"[74.4972409709992, 101.849730771997, None, 107.504841880023, None, 110.632974245008, 100.768532765016, None, None, 80.5972559600431, None, 106.542243074028, 112.031064296939, 113.285454788018]"
C=C(C)c1ccccc1N,"[None, None, 110.905940659997, None, None, None, None, None, 104.433185325002, None, 110.107749212015, None, 87.7728213750111, None, None, 110.631091718013, 111.95639072602, 110.828129544015, 111.525292043003, 93.3494938580209, None]"
N[C@@H]1CONC1=O,"[None, None, None, None, None, None, None, 99.5480277600302, None, None, 94.072384226015, None, 84.5944882900099]"
O=C1N=CNC2=NC=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 103.906705274012, 102.978619463001, 112.221827033028, None]"
CN(C)C=O,"[96.6608588510073, None, 96.338319225019, None, 92.6837068090076, None, None, None, None, None, 93.1298657080047]"
CN(C)CCO,"[79.2048134890274, None, 82.1515957530425, 80.4397512010484, 97.0543069940127, 92.2858661030311, None, None, None, None, None, 90.933584208021, None, 91.7286381110469, None, 105.514383332019]"
C1=NC2=NCNCC2=N1,"[None, None, None, None, None, None, None, None, None, None, 111.967058379029, 52.6869106580265, None, 94.8668106200424, 64.016585653029, None]"
NC1CCC(O)CC1,"[87.6297493230513, None, None, None, 96.6928618100335, None, None, None, 99.4902969320332, None, 90.7271337470429, None, None, None, None, 92.4860414740251, 103.797518708038, None, None, None, None]"
CC(=O)[C@H](C)O,"[87.6893626780078, None, None, None, None, 95.0042350910522, None, None, None, 100.907212254023, None, None, 105.257104642027]"
NCCCCCN,"[86.5171758660067, 81.0258446069955, 87.6492021019665, None, None, None, 100.070742756995, None, 90.4064766479964, None, 97.4665804070062, None, 94.2982874660153, None, None, None, None, None, None, None]"
NCCC[C@H](N)C(=O)O,"[90.6480676130285, 84.12824910301, 92.1773070459842, None, None, None, None, 112.170998804013, 102.430804106028, None, 90.8262801690066, None, 96.7273748050177, None, 98.6437872909946, None, None, 104.787100401001, None, None]"
Nc1ccncc1O,"[107.349847157022, None, None, None, None, None, 112.012239026915, None, 87.9554264940138, None, 112.558799366033, 106.389758387021, 103.217072883005, 77.3442493040165]"
NC(=O)C[C@H](N)C(=O)O,"[106.143774859035, None, 88.5459124630211, None, None, None, None, 111.732370013015, 116.453747729008, None, 91.4650843310345, None, None, 98.8427076440274, None, None]"
C[C@H](N)C(=O)NCC(=O)O,"[None, None, None, None, 99.4626865359959, 94.3666859469497, 85.718356909026, None, 110.110259248008, 100.865169151022, None, None, None, 101.980252643989, None, 110.230113466991, 81.2140973070552, None, None]"
CC(=O)c1ccc(O)cc1,"[None, None, 99.5160248010396, None, None, None, 114.110629123003, None, None, None, 95.6399017080524, None, None, 109.789602149069, 111.835908998039, 90.4742476200393, None, None]"
CCCO,"[89.551809390014, 85.5100239209991, 95.0450231760027, 99.056060704006, None, None, 97.1158028760001, None, 93.4944484370117, None, 103.203895194003]"
O=C1NCNC(=O)N1,"[None, None, None, None, None, None, None, None, 107.460916250027, None, None, None, 118.894130230018]"
O=c1[nH]nc2ccccn12,"[None, None, None, None, None, None, None, None, None, None, None, 86.9583146929987, 114.737510614025, 111.359629666993, 114.595066070993, 116.038964280021]"
CCCCO,"[87.9767617999956, 87.642299502984, 85.5740298389981, 94.7438188559784, 100.253347875997, None, None, 95.7403031479951, None, 97.2620124729876, None, 93.1512010140044, None, 103.486274243985]"
CCCCCO,"[89.4081098290201, 86.3013127700167, 87.9403662780162, 85.5068863759892, 94.8235124990091, 100.104000734018, None, None, 96.8271487360155, None, 95.903455488029, None, 97.2049091540248, None, 93.2265020940461, None, 102.090694228031]"
N[C@@H]1CCNC(=O)N1,"[None, None, None, None, None, None, None, None, 101.370941405029, None, None, 99.3610300780386, None, 89.5869498940323, None, 106.915610929048, 106.600601411023]"
C1CCCCC1,"[None, None, None, None, None, None, 97.4119871240014, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)O,"[None, 115.32046647498, None, 112.789722677985, None]"
NCCN,"[88.1116762349938, 75.7886544930025, None, 98.5195405090051, None, 90.5997494200078, None, None, None, None, None]"
CCC(=O)O,"[86.9407444410431, 95.0117651989975, None, 112.174763858039, 100.65244360006, None, None, 91.9087331940202, None, 113.510730519055]"
CC(C)[C@H](N)C(=O)O,"[87.3254074579993, None, None, None, None, None, 110.584656051988, None, None, None, 94.3691959830147, None, None, None, None, 99.5731281200381, None, None]"
C[C@H](O)[C@H](N)C(=O)O,"[None, None, None, None, None, None, 109.804034855997, 100.285350834988, None, None, None, 110.414601112989, None, 99.7438105680352, None, None]"
CC[C@H](C)[C@H](N)C(=O)O,"[90.799297282039, None, None, None, None, None, None, 110.755966009019, 99.4388411940205, None, None, 98.4511420280173, None, None, 99.4846493510475, None, None, None, 99.7444380770337, None, None]"
CCCC[C@H](CC)C(=O)O,"[88.9067301379662, 87.5626058599712, 88.1725446080007, None, None, 89.6195803620213, None, None, 110.742160810982, 100.16361408901, None, None, 96.5510447759992, None, 97.3109581750067, None, 98.1530752529851, None, None, 97.9252894859895, None, None, None, None, 112.488518357996]"
Cc1ncc(C)c(N)n1,"[101.351488625971, None, None, None, 106.536595493007, None, 109.422509383997, None, None, 92.4898065280156, None, None, 105.290990128013, 90.0883295850149, None, None, 100.553924687023, None]"
Cc1ncc(CO)c(N)n1,"[101.343958518026, None, None, None, 100.275310691013, 82.2187392160156, None, 108.254087626022, None, None, 92.4722362760243, None, None, 102.291497108024, 82.5607316210439, None, 100.460425846045, 99.1150465500176, None]"
NC1=NC=NC2=NC=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 107.321609252022, None, 105.742796608013, 111.373434864994, None]"
Cc1ncc(C=O)c(N)n1,"[102.115167079005, None, None, None, 107.25572080701, None, None, 116.534696390018, None, None, 92.4076028490091, None, None, 104.859891445031, 91.0572034810299, 109.580014143027, None]"
CN,"[86.2316592709963, 91.5899586219957, None, None, 98.4241591409963, None]"
C=C,"[None, 108.860261319999, None, None, None]"
C#CC,"[None, 126.707872297998, 131.723551734988, 91.1337595789971, None, None]"
CNC,"[82.6824683670041, None, 91.2649089600049, None, None, 92.966085859008, None, None, None]"
CC#CCO,"[126.610608402993, None, 119.471438509987, 82.1559883159957, None, None, None, None, None, None]"
CCC,"[89.0108966319886, None, 100.154201454007, None, None, 96.8578966770003, None, None, None, None]"
C#C,"[None, 131.788185162003, None]"
CCCCCOO,"[89.465213147983, 87.536250482002, 88.7492253790072, 87.074403857991, 70.0300044000062, 42.8350193580027, 100.179929323004, None, None, 97.203654136028, None, 97.2212243880193, None, 96.8942921990243, None, 94.9559168979245, None, None]"
Cc1nccc(N)n1,"[101.224731808042, None, None, None, None, 109.300772638055, None, None, 92.7175922950469, None, None, 105.282205002035, 113.891628482021, 102.039865999052, None]"
CC(C)(C)N,"[81.8077208210011, None, None, 86.3220205670001, 101.170138525001, None, None, None, None, None, None, None, None, 99.6132886960081, None]"
C[C@@H]1CO1,"[None, None, None, None, 98.7454437490055, None, None, None, 102.957284157001, None]"
CC(C)(C)OO,"[87.4835397260281, None, None, 71.4695100460101, 44.9114466390037, 100.892779547024, None, None, None, None, None, None, None, None, 81.7135944710426]"
CC(C)(C)CO,"[87.7445834700467, None, None, 83.4612070360176, 96.2040322990192, 99.7356529510558, None, None, None, None, None, None, None, None, 94.191610936035, None, 101.71983640904]"
C1CC1,"[None, None, None, 107.110766227993, None, None, None, None, None]"
C[C@@H]1CN1,"[None, None, None, None, 97.8022977220147, None, None, None, 103.615541097998, None, 93.1229631090043]"
CC(C)(C)C(=O)O,"[78.6388003710297, None, None, 90.8909135960217, None, 110.302277002023, 101.569861758026, None, None, None, None, None, None, None, None, 111.802651021016]"
N=C=O,"[None, None, 110.212543215036]"
CC(C)(O)C#N,"[76.6012786480018, None, 85.4165250800034, None, None, None, None, None, None, None, None, 105.934186852922]"
CCC(C)(C)C,"[89.022819303012, 83.841477489985, 86.2115789829935, None, None, 98.9870347140019, None, None, 97.3360585349969, None, 100.159849035001, None, None, None, None, None, None, None, None]"
C=NO,"[None, 62.5582547370013, 107.545002455993, None, 81.1193434480269]"
NC=O,"[102.650432256009, None, None, None, 92.845604131009]"
N[C@H](C(=O)O)[C@H](O)C(=O)O,"[None, None, None, 115.686931730983, None, None, None, None, 118.738507997983, 107.554415090969, None, None, None, None, 108.977605503015, None]"
CC#N,"[None, None, 95.8061915930071, None, None]"
CC=O,"[85.405229918014, None, 93.9349597550052, None, None, 88.376485033003]"
CC(=O)C(C)(C)C,"[83.1305097929965, None, 78.9757727039993, 76.3578051559744, None, None, 94.6553400870056, None, None, 99.7074150460201, None, None, None, None, None, None, None, None]"
CN(C)C,"[80.0092800270117, None, None, 91.5090099610306, None, None, None, None, None, None, None, None]"
CCC(C)(C)O,"[89.7369245450103, 83.4725021979891, 85.6819613870109, None, 96.7487101109995, 98.9757395520126, None, None, 97.0668571740166, None, None, None, None, None, None, None, 104.247442661043]"
C[C@H](N)O,"[None, None, None, 101.694108539998, None, None, None, 100.252092858, None, 104.508486405008]"
CCN,"[82.6385427369901, 86.4500324029801, 100.31986382999, None, None, 90.2935250279962, None, 98.403451343995, None]"
O=C(O)c1c[nH]ccc1=O,"[None, 119.049752461982, 117.797244498005, None, None, None, None, None, None, None, 116.782562444999, 114.964668871987, 100.694486702989, 112.635982973016, None]"
CC(C)N,"[82.6874884389736, None, 86.6909958589781, None, None, None, 89.5041187059739, None, None, None, 99.5442627059683, None]"
CC(C)C,"[87.6705374080197, None, None, 100.483016170024, None, None, 94.9979600010323, None, None, None, None, None, None]"
C1CO1,"[None, None, None, 103.281078800968, None, None, None]"
OC[C@H](O)C(O)[C@H](O)CO,"[98.2133161170114, None, None, None, None, None, None, None, 98.2290038419718, 105.533208602007, 93.3432187680368, None, None, 106.022665622056, None, 106.133107206062, None, 106.031450748034, 93.2139519140065, None, 105.595959501992]"
C[C@H](O)C(C)(C)CO,"[None, None, None, 87.602138927014, None, 84.0705182750131, 96.580537698996, 100.088313009022, None, None, None, 104.206027067005, None, None, None, None, None, None, 91.5190501050053, None, 103.351359809023]"
CC(C)(O)C(C)(C)O,"[None, None, 97.8349281900036, 80.5087771910168, None, None, None, None, None, None, None, None, None, 103.73414029902, None, None, None, None, None, None, None]"
COC(C)(C)OC,"[84.7601506660197, 89.5166688859957, 87.832434730039, None, None, None, 94.8624180570178, None, None, 101.417377071019, None, None, None, None, None, None, None, None]"
CCC(C)(O)CC,"[None, 83.6124367049568, 85.5426543890059, 97.4119871239657, None, None, None, None, None, None, None, 100.536981943995, None, None, 104.008361732005, None, None, None, None, None]"
CC1(C)NC(=O)NC1=O,"[73.0746780680238, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.591438121912, 121.74302109003]"
CCN(CO)[C@H](O)CO,"[85.8620564700199, 83.902973372008, 84.8235290750024, 94.9439942270259, None, None, None, 100.78108294502, 98.96883695303, None, None, 94.8674381290408, None, 94.5348583590244, None, 106.284964384036, None, 106.082906486046, 96.9683382610157, None, 103.701509831031]"
CCC(CO)(CO)CO,"[92.0580803359998, 87.1371547579752, 88.0144123400076, 97.8675586579926, None, None, None, None, 98.9751120430142, None, None, 99.2392933320249, None, 92.388777579021, None, 106.908080820996, None, None, None, None, None, None]"
CC[C@]1(C)CC(=O)NC1=O,"[90.9599395859901, None, None, None, None, None, None, None, None, None, None, None, None, 98.555308522004, None, 101.933816977999, None, None, 93.3953020150123, None, 123.929889955002]"
C#C[C@](C)(O)CC,"[None, None, None, None, None, 91.5102649789918, 131.336378682029, 101.632612658011, None, None, 105.87331848004, 98.5609561030254, None, 99.3760902940362, None, None]"
CCC(C)(CO)CO,"[88.1204613610252, 86.5353736269964, 88.2641609220191, 85.7202394359856, None, None, None, 100.026817127034, None, None, 96.2686657259987, None, 99.7256128070099, None, None, None, None, None, None, None, None]"
C=CC=C,"[None, 114.347827524993, None, None, None, None, None, None, None]"
CC(CO)(CO)CO,"[90.923544064082, 90.0720143511274, 99.2185855351129, None, None, None, None, 105.014258659105, None, None, 93.5728870621347, None, 107.432050836136, None, None, None, None, None, None]"
CC(C)CN,"[88.144934211999, None, 79.6346571539944, 87.0888365649902, None, None, None, 96.2077973530097, None, None, None, 90.8011798089986, None, 97.9033266710093, None]"
CCC(C)C,"[89.1069055089959, 85.46421576399, 87.3881583580014, None, 99.3396947720033, None, None, 97.1095277859981, None, 95.1617398499934, None, None, None, None, None, None]"
C=C(C)C=O,"[None, None, 95.1962528450132, None, 110.893390480011, None, 89.8291683680093, None, None, 90.3518833650094]"
O=C1CCCCC1,"[None, None, None, None, None, None, None, 89.5423967550378, None, 97.2300095140328, None, 97.9384671750276, None, None, None, None, None]"
CC[C@H](C)O,"[90.1310001969963, None, None, None, 99.0799060459815, None, None, 97.4929357849932, None, None, 100.801163232987, None, None, 103.498196914991]"
C#CC(=C)C,"[None, 133.767976057007, None, 91.6320017250055, 129.643986909004, 111.28244606001, None, 89.1822065890019, None, None]"
CC1=CC(=O)CC(C)(C)C1,"[100.83944128198, None, None, None, None, None, 86.2486020140071, None, None, None, 86.1444355200204, None, None, 112.019769135003, 91.8171168800018, None, None, None, None, None, None, None, 84.1928825300252, None]"
CCC(C)(CC)OC(N)=O,"[None, 85.5577146049679, 87.5588408060163, None, None, 93.180066427985, 99.1558346349859, 105.417119437015, None, None, None, None, None, None, 100.296645997031, None, None, None, None, None, None, None, 112.914596969026, None]"
CCC(C)=O,"[84.6904971669994, 83.6607548979775, 85.5671272399977, None, 100.363789460004, None, None, 89.6170703259919, None, 95.0638484459908, None, None]"
OCCOCCO,"[97.2582474189971, 85.4052299179962, 88.1185788339942, None, None, None, 105.185568615993, 93.9983381639879, None, 95.8927878350203, None, None, None, None, None, None]"
CCOC(C)(O)O,"[88.2848687190381, 90.1033898009769, 93.2195994949922, 90.2972900820223, 104.372944461012, None, 101.121192823018, None, None, 94.2926398850296, None, None, None, None, None, None]"
CCOc1ccc(C)cc1,"[88.5616001878388, 68.5484556509301, 101.892401383925, None, None, None, 103.239663206948, None, None, None, 101.534721254008, None, None, 94.4482621169577, None, 111.121803755987, 110.614148974985, 89.0905902749657, None, None, None, None]"
CC(C)C#N,"[81.5761699999971, None, None, None, None, None, None, 88.135521577005, None, None, None]"
C=C(O)C=O,"[None, None, None, None, None, None, 95.9705989510379, None]"
CCCCOCCO,"[89.0027390149735, 88.4348433699805, 86.1168251239831, 86.3966941379899, 88.9694810379861, 85.3154961310087, 97.6906011199756, 100.262760511009, None, None, 96.8208736460313, None, 98.2886171969996, None, 93.8835040170281, None, 95.5514229389904, None, 94.1119172929865, None, 104.615162935007]"
CC(C)CO,"[88.1643869910034, None, 84.4056080810053, 95.6097812760036, None, None, None, 96.0164071080114, None, None, None, 93.7536096539994, None, 102.117677115016]"
O=C1OC[C@@H]2CC=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 95.4510214990299, None, None, 80.8771249740143, None, 108.499443645009, 108.109133047031, 81.4745135420041, None, None]"
CCC1(CC)CCCCC1,"[86.5661215680258, 82.4044818800104, None, None, None, None, None, None, None, None, 98.9067135620442, None, None, 94.8009221750304, None, None, None, None, None, None, 96.7129420980185, None, 96.2498404560462, None, 97.0932125520214, None, None, None, None, None]"
CC(C)C=O,"[78.291787894014, None, 82.125240375002, None, None, None, None, 83.3419803260155, None, None, None, 88.343854565014]"
CCC[C@@H]1O[C@]1(CC)CO,"[88.8904149040431, 85.0651200399988, None, None, None, None, 88.1486992659895, None, 92.4910615460124, None, 99.1351268380382, None, None, 97.2362846040169, None, 94.9891748750188, None, None, 96.1086509310103, None, 99.4639415540285, None, None, 88.8828847960264, None, 103.63499387702]"
C#CC1(O)CCCCC1,"[None, 118.137354376002, 85.0977505079878, None, None, None, None, None, None, 131.261705111004, 105.032456420023, None, None, None, None, 97.6178100760167, None, None, None, None, None]"
C[C@H](N)CN,"[None, None, None, 88.6438038670058, 100.639265911004, None, None, None, 99.2349007690182, None, 92.0342349940065, None, 98.8314124820025, None]"
C[C@H](N)CO,"[None, None, None, 98.5107553830273, 101.178923651015, None, None, None, 99.610151151016, None, 92.9391029720227, None, 104.711799321012]"
C=CC(C)=O,"[None, 94.7933920669959, None, None, 108.491286027976, None, None, 94.7136984240188, None, None]"
C[C@H](O)C#N,"[None, None, None, None, 102.41762641699, None, None, None, 106.062198688992]"
C=CC(=C)C,"[None, 111.535959696012, None, None, 109.267514661014, None, None, 110.959278925005, None, 90.9204065190008, None, None]"
CC(=O)OO,"[None, None, 83.6268694120274, 49.9365387109793, 97.6673832870343, None, None, None]"
CNC(C)=O,"[97.0492869220075, 98.1593503430049, 89.1313783600232, None, 92.7426926550192, None, None, 106.598091375012, 97.4170071960065, None, None]"
CC(C)[C@H](C)N,"[87.4120037000125, None, None, None, None, None, None, None, 94.6823229740088, None, None, None, None, 99.8122090490052, None, None, 98.6563374709986, None]"
O=C(O)CO,"[None, 113.501317883972, 92.6968844979921, 92.1873471899945, None, 84.5624853310194, None, 107.487899136995]"
CC(C)C(C)C,"[86.4387372410086, None, 82.6404252640032, None, None, None, None, None, 94.586941606, None, None, None, None, None, None, None, None, None, None]"
COC(C)=O,"[93.1675162480167, 100.969963154007, 95.2941442490336, None, 98.2277488240463, None, None, 97.29778048604, None, None]"
CC(C)C(=O)O,"[81.6477060259592, None, 92.5977380759928, None, 111.101723468002, None, None, None, 87.6730474440133, None, None, None, 112.282067897018]"
CN(C)C(=O)O,"[None, None, 100.489291260008, None, 109.566208944991, 92.8462316400074, None, None, None, None, None, 109.676650528997]"
CCC(N)=O,"[None, 86.9683548369912, 101.650810419, None, 100.526941799984, None, None, 92.2067999689989, None, 112.012239027004, None]"
CC(C)(CO)[C@@H]1OC1=O,"[None, None, None, 96.7010194270129, None, None, None, None, None, None, None, None, None, None, None, 94.33091793404, None, 103.02756516502, None]"
C=C(C)C(N)=O,"[None, None, 94.9822722760006, 99.9427309210324, None, 108.315583508045, None, 88.6594915920197, None, None, None, None]"
C/N=C(/NC#N)N(C)N=O,"[82.3555361779913, None, 88.1593669189626, None, None, None, 88.577915421976, 45.4360441629633, None, 87.614689107018, None, None, 95.6442942710056, 96.0101320180094, None, None]"
C/N=C(/NC)N(C)C,"[77.0882256319851, None, 87.8286696759771, 78.9770277219961, 84.5637403490162, 80.5608604379923, None, 86.1657708260022, None, None, 94.9458767540211, 93.0627222449959, None, None, 89.9835355819941, None, None, None, None, None]"
CCOC(=O)C(C)(C)O,"[90.7785894850199, None, 101.39039418398, None, 88.9688535289877, 74.275102785025, None, 89.5649870790164, 101.579274393003, None, None, 96.4694686060268, None, None, None, None, None, None, None, 108.201376870012]"
C=COc1ccccc1,"[None, 83.0294808440376, 80.4403787100112, None, None, None, None, None, None, 113.382091174023, None, 106.941966307018, 111.27428844303, 110.921628385029, 112.005336428039, None, None]"
CC(=O)c1ccc(N)cc1,"[None, None, 100.374457113012, None, None, None, 107.973591103017, None, None, None, 95.7459507289987, None, None, 109.566208945027, 112.134603281998, 94.452654680018, None, None, None]"
COc1ccccc1N,"[57.5293976109995, 102.557560923994, None, None, None, None, None, 105.499323116022, None, 96.4155028320204, None, None, 110.427778802027, 111.845949142014, 111.526547061, 111.782570732995, None, None]"
O=C(O)C(O)C(=O)O,"[None, None, 75.8457578120188, 91.8597874920011, None, None, None, None, 83.3990836449961, 111.885482208985, None]"
CC1=C(O)C(=O)CC1,"[108.526426532012, None, 120.034314082993, None, None, None, None, None, 82.8631909589937, None, None, 89.9132545740289, 91.5698783340196, None, None, None]"
NN1CCOC1=O,"[76.3502750479934, None, None, None, None, None, None, 82.7734571720062, None, None, None, None, None]"
C=C(C)C(=O)OC,"[None, 103.688332142028, 102.14152245701, None, 100.001716767026, 93.5634744270514, 110.353105231037, None, 88.6638841550443, None, None, 97.939094684026, None, None]"
CCCOC(=O)CC(C)C,"[90.4253019180202, 88.1668970269793, 94.8705756739972, 101.444987466985, None, 93.7843575950288, 83.4894449410177, 88.5088894320076, None, 100.242680223024, None, None, 98.0344760520349, None, 96.3144738830257, None, None, None, 95.1429145800587, None, None, None, None, None, None]"
NC(=O)NNC(N)=O,"[102.529323019101, None, None, None, None, None, None, None, None, 94.6434174161071, None, None, None]"
O=C1CCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 90.4020840850075, None, 87.541270554025, None, 111.541607277033, 110.839424706022, 111.503329228023, 112.890124118017]"
Cc1c[nH]c2ccccc12,"[109.945224380997, None, None, None, None, None, None, None, None, None, None, 88.905475120005, None, None, 117.292727261995, 91.2705565409906, 111.917485168011, 111.205889961989, 111.398535225002, 111.357747139998]"
CCCCC(=N)N,"[89.6540933570411, 87.3517628360041, 83.862185287004, 94.7877444859923, None, 98.7912519060147, 98.6230794940469, None, None, 97.378729147014, None, 96.2096798800406, None, 91.6401593420206, None, 95.4221560850314, 102.256356604005, None]"
C=CC=O,"[None, 96.4556634080081, None, 110.144144733994, None, None, None]"
C1N=NNN1,"[None, None, None, None, None, 73.1298988600271, None, 71.1074373529969, 72.2946843810313]"
CN(C)C[C@@H]1CCCC1=O,"[79.8059671110078, None, 79.7909068950458, None, None, None, None, None, None, None, 91.6991451880143, None, None, None, None, None, 91.3979408680257, None, None, 97.8230055190337, None, 96.9407278650141, None, 89.8505036740089, None]"
NCCCNO,"[86.5987520360148, 80.976898905012, 83.7203682530054, 69.9854512610117, 63.3683688560248, 98.727873497032, None, 90.3788662520304, None, 94.6515750330151, None, 93.0369943760252, None, 84.1069137970282, 70.976287972007]"
Cc1c(N)cccc1CO,"[103.439211069015, None, 105.718951266002, None, None, None, None, 97.7207215519353, 85.533241753994, None, 89.1395359770205, None, None, 92.5299671040212, None, 111.664599040972, 111.028304915009, 111.745547702017, 84.2437107590038, None, 103.444231141002]"
CCC(CC)C(=O)OC,"[None, 81.1632690780052, None, None, 92.5381247210006, None, 100.465445917997, 93.6463056150206, None, None, None, None, None, 89.232407309, None, None, None, None, None, None, None, None]"
O=C1OCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.3378371090159, None, 111.978981050034, 111.265503317017, 111.833398962045, 113.452999691023]"
Cc1cccc(N)c1C,"[101.244184586921, None, None, None, None, 104.712426830011, None, 102.927791234022, None, 90.6650103560214, None, None, 111.607495722009, 110.803029184007, 111.731114995018, 91.1707826100285, None, 88.5264596840345, None, None]"
Cc1cccc(C)c1N,"[103.562830342024, None, None, None, None, None, None, None, None, 89.7934003550461, None, None, 110.785458932016, 111.798258458027, None, None, None, None, 91.1469372680174, None]"
Oc1cccc(O)c1O,"[114.122551794009, None, None, None, None, None, None, 116.009471356989, None, 80.7503681560133, 112.805410402981, 111.769393044029, None, None, 73.7749781120036]"
COC(=O)c1ccn(C)n1,"[92.9623208049997, None, None, 110.387618226022, None, None, None, 100.841951318009, None, None, 97.8462233520108, None, None, None, 118.335647220037, 93.7893776670161, None, None]"
CCCC1=NCCC1,"[89.7419446170333, 78.6312702629773, 99.1388918920287, None, None, None, None, None, 100.710174428021, None, None, 97.1390207090128, None, 87.5124051400266, None, 85.4497830570264, None, 95.8796101460179, None, 87.5927262920378, None]"
CCC(CC)C(=O)O,"[None, 80.8112365289666, None, None, 93.2760753049923, None, 110.784203913983, None, None, None, None, None, 88.6369012680054, None, None, None, None, None, 112.539346587011]"
Cc1cc(C)c(N)c(C)c1,"[102.756481276991, None, None, 103.400933020005, None, None, None, None, None, None, 88.2409430890063, None, None, 110.752200955028, 89.4884309810313, None, None, None, None, None, None, None, None]"
C=CN1CCCC1=O,"[None, 112.498558501935, None, None, None, None, None, None, 110.919118349035, None, 110.646151934011, None, None, 96.3220039910067, None, 92.8205037710367, None]"
NC(=O)c1ccccc1N,"[None, None, 104.138256095034, None, None, None, None, None, 111.697229509032, None, 110.083903870039, None, 107.644776387027, 112.603352505028, 110.627954173021, 111.945095564049, 98.4800074420514, None]"
O=C(O)[C@@H]1CCCO1,"[None, 110.405188478013, None, None, None, None, None, None, None, None, 97.2569924010716, None, 97.1929864830192, None, 93.7868676310224, None]"
CC(=O)c1ccc(C)cc1,"[85.256510285015, None, 98.0658515019913, None, None, None, 103.291118944997, None, None, None, 95.550795429992, None, None, 109.723713704021, 111.270523389004, 89.1213382159951, None, None, None, None]"
Cc1c(N)cc(N)cc1N,"[104.061699996977, None, 104.258110314016, None, None, 105.253339588036, None, None, None, None, 86.9338418419892, None, None, 90.9279366270353, None, 113.24843175704, 91.8635525460273, None, None, None, None]"
COC(=O)C(OC)OC,"[None, 98.218336188963, None, 84.5166771739924, 74.8109954709561, None, None, None, 98.4662022439793, None, None, None, None, None, None, None, None, None]"
CCc1ccc(C)cc1O,"[78.8044627470038, 102.06873141298, None, None, None, 102.782836655031, None, None, 112.729481813994, None, 99.0309603439802, None, None, 87.5613508420457, None, 110.718942978041, 111.791983368007, 89.5938524930149, None, None, 111.540979767999, 86.0214437560099]"
CCN1CC=CCC1,"[81.3427366520515, 80.1272517190527, None, None, None, None, None, None, 99.5317125260714, None, None, 90.4221643730638, None, 75.9656120310729, None, 109.396154006064, 108.515758879075, 85.0808077651019, None, 91.0653610980807, None]"
C[C@@H]1CC=CC[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, 100.469838481021, None, None, None, 84.0291026810106, None, 108.071482507019, 108.251577589993, 83.3294301459936, None, None, 86.4274420790193]"
Cc1ccccc1CO,"[102.697495430997, None, None, None, None, None, 98.5866839720318, 83.9199161150366, None, 89.8555237460319, None, None, 110.86452506603, 111.000067010045, 111.362767212021, 110.696980163061, 82.5607316210439, None, 104.635243223027]"
O=Cc1ccccc1O,"[None, 106.268021640971, None, None, None, None, None, 120.125302888013, None, None, 111.527802079032, 112.738266940008, 110.653682042028, 113.896021045045, 96.5692425370246]"
CCc1ccccc1O,"[79.2819970959752, 101.987155242971, None, None, None, None, None, 112.828000726995, None, 99.1313617840121, None, None, 87.9096183370225, None, 110.867662611022, 111.903679970046, 111.244168011035, 111.584905398031, 86.6037721080021]"
Cc1cc2ccccc2[nH]1,"[110.678154893001, None, None, None, None, None, None, None, None, None, None, 87.1817078970054, None, None, 118.069583403995, 111.362767211985, 111.305663892987, 111.236637902982, 111.850969214001, None]"
COc1ncnc(=O)[nH]1,"[85.9015895370271, 110.435308910008, None, None, None, None, None, None, None, 99.6421541100065, None, None, 105.127210279034, None]"
C1=CC(=C2C=CC=C2)C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 114.448856474041, 115.595942926034, None, None, None, None, None, None]"
c1ccc2c(c1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.107998558022, 111.070348018046, 110.658702114015, 110.753455973025, 86.3954391200287, None, 91.260516397016, None, 93.7655323250406, 76.7713335870362, None]"
c1ccc2c(c1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 111.960155780011, 110.838797197024, 111.513996881031, 110.42275873004, 84.9433832940208, None, 98.6889679390232, None, 88.3300493670311, None, 88.080928294018]"
c1ccc2c(c1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.084780725009, None, 110.63234673601, None, 85.6825888960093, None, 96.9219025949903, None, None, None, None, None]"
C1CCC2CCCCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.3146109880065, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1COCCN1,"[None, None, None, None, None, None, None, None, None, None, 98.4806349510499, None, None, None, 96.3853824000607, None, 96.3885199450528, None, 92.9817735840219, None, 96.4989615290593]"
Nc1cccc2occc12,"[106.806424363039, None, None, None, None, None, None, None, None, None, None, 90.0249511760322, None, 112.356741468008, 110.998184483014, 114.492154595038, 117.415719026041, 118.00306745002]"
N#Cc1ccccc1C#N,"[None, None, None, None, None, None, None, None, None, None, 113.575363945999, 112.213669416013, None, None]"
c1ccc2nccnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.225342741011, None, 113.227723960021, 105.563329034038, None, None]"
C[C@@H]1C=C(O)C=C[C@]1(C)O,"[None, None, None, 112.401922116001, None, None, None, None, None, None, 100.256485421025, None, None, None, 111.121803756023, 80.4629690340255, 110.767888680025, 110.045625821029, 100.972473190036, None, None, 104.325253777025]"
c1cnc2ncncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 106.834662268003, 105.254594605997, 107.410088021013, 106.203388213992]"
CN(C[C@H](O)CO)N=O,"[68.4957448949919, 68.5773210649999, None, None, None, 95.2734364519789, 41.0422261449633, None, 89.4809008730147, None, None, 84.3648199960191, None, None, 102.717575719018, 91.0515559000085, None, 103.036350290998]"
CCNCc1ccccn1,"[82.8368355810246, 84.2619085199936, 73.5308771109778, 90.9291916449964, None, None, None, None, None, None, 100.427795377913, None, None, 90.6838356260452, None, 92.7207298400389, 73.9487981050284, None, 112.144015916974, 110.064451091017, 112.437690129018, 105.711421157914]"
COc1ccncc1,"[76.5454303470001, 103.220837936996, None, None, None, None, None, None, 97.3799841650108, None, None, 114.325237201032, 105.661847947004, None, None]"
COc1cc(C)ccc1O,"[59.0009062159939, 103.246565806002, None, None, 102.947871521971, None, None, None, 115.442203220994, None, 96.8930371809918, None, None, 110.748435900967, 88.6858469700245, None, None, 111.638243663039, 113.168110605028, 85.9191597890184]"
OC[C@H](O)c1ccccc1,"[98.8577678599894, None, None, None, None, None, None, None, None, None, 103.880349896007, 94.0742667530102, None, None, 106.864782700034, 111.286838623034, 112.159076133008, 112.370546666009, None, None]"
C=C1C(=O)CC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 109.815330018004, None, 109.906318823024, None, 89.6013826010315, None, 96.3188664460146, None, None, None]"
COC(=O)[C@@H]1CCCNC1,"[None, 101.487030569986, None, None, None, None, None, None, None, None, 98.1392700549843, None, None, None, 98.2333964049963, None, 98.9682094439959, None, 90.8156125159978, None, 94.9609369699831, 91.3063245540073, None]"
C[C@H](C=O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 100.475486062007, None, None, None, 89.0849426940156, 111.068465491015, 111.094193360021, 111.390377608022, None, None]"
COC(=O)C1CCCCC1,"[92.7558703440216, 100.235150115007, None, 92.4138779389933, None, None, None, None, None, None, None, None, None, 88.9563033490194, None, None, None, None, 97.8587735320148, None, None, None, None, None]"
C[C@H](CO)C1CCCCC1,"[None, None, 94.1100347659913, None, None, None, None, None, None, None, 97.8851289100196, None, None, None, 92.9083550310289, None, 101.776939728003, 92.6266034900269, None, None, None, None, 97.4188897230196, None, None, None, None, None]"
CC[C@H](O)c1ccccc1,"[91.2385535820001, None, None, None, None, None, None, None, None, None, 100.240170186995, None, None, 98.3739584209982, None, None, 104.264385404001, 110.937943619023, 110.994419429023, 111.257345700002, None, None]"
Cc1ccc(C)c(CN)c1,"[102.703770521017, None, None, None, 101.426162197032, None, 93.2233645490184, 74.8204081060393, None, None, 89.4947060710512, None, None, 111.056542820009, 110.540102913029, None, None, None, 78.0075263170183, None, 99.0152726190198, None, None]"
O=C(OO)c1ccccc1,"[None, 83.2509915210133, 49.7897016049933, None, None, None, None, None, None, None, None, 112.189824074001, 111.717309797017, 111.237892921015, None, None]"
CCOOc1ccccc1,"[89.9226672089694, 70.1862541409684, 19.3630452129806, 82.9303344220025, None, None, None, None, None, None, 101.542251362025, None, None, 95.6650020680247, None, 112.273282771005, 110.806166728999, 112.133975773, None, None]"
CCOc1ccccc1N,"[88.6318811959824, 58.9155649919597, 102.794759325966, None, None, None, None, None, 107.965433486002, None, 101.576764356973, None, None, 94.5549386470094, None, 110.402050933021, 111.820848782006, 111.524037025006, 111.79072835001, None, None]"
Cc1ccc(CN)c(C)c1,"[102.690592832015, None, None, None, 93.6243428000404, 74.6597658020525, None, 101.170138525001, None, None, 89.4376027520527, None, None, 111.104233504031, 110.489902193049, 78.1964065260408, None, 99.0253127630301, None, 89.2292697640436, None, None, 110.55767316502]"
Cc1ccccc1NC=O,"[103.063333178001, None, None, None, None, None, None, 87.102641762991, None, None, 90.487425309006, None, None, 110.879585282028, 111.711662216032, 111.172631985001, 110.237016066009, 97.3373135530115, 92.3630497099789]"
CCC[C@H](O)[C@H](CC)CO,"[88.2672984669755, 88.581052966968, None, None, None, None, 88.1386591220149, None, 96.2285051499931, 99.962183700019, None, None, 96.3709496929902, None, 99.556812886008, None, None, 104.137001077001, None, 96.5704975550214, None, 100.547649597003, None, None, 91.4525341509949, None, 104.099350536989]"
OCCOCCOCCO,"[97.4383425021132, 85.4403704220858, 87.7508585601022, 85.9932058511169, 83.0301083531073, None, None, None, None, 105.017396204097, 94.146430288149, None, 95.9197707220949, None, 95.01804028916, None, None, None, None, None, None, None, None]"
CCC[C@@H]1CCCCC1=O,"[88.7485978700088, 87.7320332900071, None, None, None, None, None, None, None, None, 99.5875608270374, None, None, 96.630738419012, None, 98.3457205160338, None, None, 97.3285284270337, None, 97.6642457420065, None, 97.7690397450273, None, 90.3054476990374, None]"
CC(C)CCO,"[85.8940594290105, None, 85.6430558290378, 85.243960105011, 93.8684438010305, None, None, None, 93.4442477170314, None, None, None, 97.1741612130311, None, 92.7508502720342, None, 102.41197883604]"
C=CC[C@@H]1CCCCC1=O,"[None, 99.8837450750386, None, None, None, None, None, None, None, None, 109.642137534013, None, 105.590311921006, 85.5100239209813, None, None, 98.9594243179825, None, 98.4191390690268, None, 97.5757669730159, None, 89.9314523350543, None]"
CCC(=O)CNCN=O,"[84.549307642017, None, None, 76.4362437810261, 78.2252719400036, 52.9234815509286, 31.6565740319751, None, 100.479251115998, None, None, 89.2644102680262, None, 74.462727976015, None, 96.6803116299938, 59.5662918249933, None]"
Cc1ccc(O)cc1C,"[103.660721746027, None, None, None, 112.578879653982, None, None, 103.104748772003, None, 89.1219657250292, None, None, 110.710157852028, 111.930662857014, 86.6182048150013, 111.591180488015, 89.9954582529997, None, None]"
Cc1ccc(O)c(N)c1,"[102.887630658017, None, None, None, 112.722579215012, None, 105.898418840013, None, None, 88.8973175030256, None, None, 111.15129667902, 110.82624701702, 75.0074057879953, 83.0777990370226, None, 111.251070610017]"
O=CCC1CCOCC1,"[None, 84.4238058420129, None, None, None, None, None, None, None, 88.509516941006, None, None, 96.1393988720041, None, None, None, None, None, None, None, None]"
Nc1ccccc1N,"[106.719200612009, None, None, None, None, None, None, None, 84.7162250360236, None, 111.445598400026, 111.597455577999, None, None, None, None]"
C/C(N=O)=C(/C)NO,"[None, None, None, None, 101.382864075999, 86.4920755059988, 30.7165655499942, 90.3104677710247, None, None, 76.9012279499936, None, None, None, 69.8241814480265]"
Nc1ccc(O)c(N)c1,"[104.571864814009, None, None, None, 111.889247262976, None, 105.988780135999, None, None, 88.091595946991, None, 112.33791619802, 110.627954173021, 70.6575133999914, 82.231916905018, None, 112.325993527014]"
Cc1ccc(N)cc1C,"[103.478744135987, None, None, None, 105.36252615401, None, None, 102.713183155993, None, 88.3149891510334, None, None, 110.447231581014, 111.913092605022, 91.2109431860341, None, 111.49642662904, 90.0280887210243, None, None]"
COc1ccc(C(=O)O)o1,"[50.644368863047, 108.386492025009, None, None, None, 114.955256237046, None, 108.133605898005, None, None, 98.7830942891423, None, None, 119.489008762014, 140.428984092008, 109.25810202602]"
C=CC(=O)OCCCC,"[None, 104.231127427013, None, None, 95.2508461280002, 87.9987246150115, 88.5904656020156, 89.2437024710428, 110.784831423017, None, 112.035456860035, 95.6235864740222, None, 98.213316117047, None, 97.0329716880309, None, None, None, None]"
CC1(C)C=C(O)C=C(O)C1,"[65.6989372820262, None, None, None, 112.007846463997, None, None, None, None, None, None, None, None, None, None, None, 112.117033030007, 77.6843591820138, 114.248681103011, 73.1587642740255, 80.5878433250312, None]"
Cc1ccc(N)c(C)c1,"[102.906455927969, None, None, None, 105.963679776026, None, 103.756730622962, None, None, 88.3030664800278, None, None, 110.877075245999, 111.370297320037, 90.0807994770339, None, 89.3604191450335, None, None, 110.513120026026]"
Cc1ccc(C)c(N)c1,"[102.440844249967, None, None, None, 104.106880645041, None, 106.175777818026, None, None, 89.7074316220135, None, None, 111.882344664029, 110.46291930601, 89.3472414560311, None, None, 91.2912643380097, None, 111.532194642021]"
O=Cc1ccc(O)cc1O,"[None, 109.354738412025, None, None, None, 114.756335884014, None, None, 121.061546316003, None, 93.9230370840353, 111.584905398031, 113.704003291031, 94.0014757090157, 114.929528368004, 97.7859824880202]"
Cc1cc(C)c(C)cc1C,"[103.001209786979, None, None, None, None, None, None, None, None, None, 89.4878034720329, None, None, 110.483627103029, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)C(=O)OCC,"[None, 95.4623166611084, 98.7943894511138, None, 85.8338185650912, None, None, None, None, 101.63386767615, None, None, 95.8689424930092, None, None, None, None, None, None]"
Cc1cc(N)ccc1N,"[103.64628903892, None, None, 104.108135663003, None, None, None, 104.755724951008, None, 89.2593901960389, None, None, 111.329509234998, 86.3715937780176, None, 111.662089005014, 111.209655016015, 85.2050545470022, None]"
Cc1ccccc1C,"[102.953519103029, None, None, None, None, None, None, None, 89.8950568130391, None, None, 110.701372726014, 111.128706355005, None, None, None, None, None]"
Cc1cc2ccccc2o1,"[112.591429834022, None, None, None, None, None, None, None, None, None, None, 86.9394894230106, None, None, 118.476836745037, 111.793865895002, 111.478228868015, 111.417360495026, 113.340048071022]"
Cc1ncc(CN)c(N)n1,"[101.177668633018, None, None, None, 101.119937804985, 79.313372546003, None, 112.654808243005, None, None, 92.5876979320181, None, None, 105.040614037003, 83.5760411830131, None, 100.886504457004, None, 104.004596678014, None]"
CNOC,"[68.7818889990006, 54.9641408189842, 53.9425561669953, 94.5605862279952, None, None, 78.172561183994, 95.705790152993, None, None]"
C[C@@H]1OC(=O)[C@H](C)OC1=O,"[None, None, None, None, None, None, None, None, None, None, 102.502340132169, None, None, None, None, None, None, None]"
C1CNCCN1,"[None, None, None, None, None, None, 91.8754752169972, None, None, None, 93.7266267669962, None, None, None, None, None]"
C[C@H](C#N)CN,"[None, None, None, None, 89.0736475320085, 101.445614976019, None, None, None, 91.8259020060153, None, 100.757865112008, None]"
O=C1CCNC1,"[None, None, None, None, None, None, 90.7258787290104, None, 89.7934003550104, None, 92.7232398759613, 75.0582340170096, None]"
CC1C=CC=C1,"[70.8714939689862, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1CCCC1,"[85.6418008110053, None, None, None, None, None, 100.452895738011, None, None, 92.9353379179965, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCO1,"[None, None, None, None, None, None, 101.229751879993, None, None, None, 96.7311398590082, None, 96.2510954740074, None, 92.003487052995, None]"
c1ccc([C@@H]2CO2)cc1,"[None, None, None, None, None, None, None, None, None, None, 111.350217032017, 111.105488522028, 111.32448916301, None, 102.874452969014, None, None, None]"
CC(C)[C@@H]1CCCC[C@@H]1O,"[85.1724240790489, None, None, None, None, None, None, None, None, None, None, None, None, 93.7165866230215, None, None, None, None, 95.9116131050441, None, 97.2450697300304, None, 96.8396989160194, None, 97.8757162750433, None, None, 103.147419384038]"
C=CCOC(=O)C(=C)C,"[None, 98.0432611780127, 79.7105857430702, 99.7814611080472, None, 101.732386589044, None, None, 109.939576800047, None, 107.45589617804, 82.0907273800535, None, 110.045625821065, None, 88.6582365740585, None, None]"
CC1=CC=CC1,"[107.218697776014, None, None, None, None, None, 82.0122887550197, None, None, 114.180910131004, 113.70525830901, 114.624558994007, 79.8975834250083, None]"
COC(=O)CO,"[None, 103.244683278971, None, 92.0210573049863, 92.4163879749869, 98.7749366720202, None, None, 82.7866348610086, None, 107.542492420035]"
O=C1CCCO1,"[None, None, None, None, None, None, 93.9142519580575, None, 97.08191739005, None, 95.6254690010532, None]"
CCC(=O)CC,"[84.5976258349664, 84.2706936459714, None, None, None, 100.413990179984, None, None, 89.5995000739649, None, None, None, None, None, None]"
CC(=O)C(O)O,"[None, None, 81.2053121810061, 81.7430873940038, None, 94.3911587980305, None, None, None, None, None]"
CCCCC(=O)C(C)=O,"[89.4168949549979, 87.6479470839697, 81.4142726779779, None, None, 74.5957598839645, 85.3462440720024, None, 99.8473495529879, None, None, 97.1019976779993, None, 97.9246619769911, None, 87.6404169759887, None, 93.4693480770037, None, None]"
OC1CCCC1,"[93.8125954999932, None, None, None, None, None, 102.416371399029, 92.0605903720292, None, None, None, None, None, None, None, None]"
CC[C@H](C)CN,"[88.5057518869977, None, None, None, 86.4807803439916, 99.4288010499923, None, None, 96.3213764819905, None, None, 99.2236056069754, None, None, 90.0575816440033, None, 97.8248880459933, None]"
CC(C)N(CCO)C(C)C,"[79.3052149289523, None, 73.9588382490031, 77.8437464680038, 80.2941691129879, 97.8142203929846, None, None, None, None, None, None, 91.1795677360063, None, None, None, 94.8178649179876, None, 91.7261280750175, None, 105.905948947994, None, None, None, None, None, None, None]"
O=C(O)CCCC(=O)O,"[None, 111.321351617983, 95.3393248969195, 85.8250334390064, None, None, None, None, 116.00884384799, 93.004991416999, None, 98.289244705998, None, None, None, None]"
CCC(C)CC,"[None, 84.9703661809884, 86.9432544770011, None, None, None, None, None, None, None, 95.4767493679828, 99.1595996890121, None, None, None, None, None, None, None]"
CN1CCCC1,"[78.1932689809952, None, None, None, None, None, None, None, None, 89.5317291020112, None, 96.0245647249908, None, None, None, None, None]"
CC[C@H](N)CO,"[90.489935345071, None, None, None, 98.5383657790824, 99.6835697040803, None, None, 97.7219765700748, None, None, 100.200009611061, None, 93.007501453064, None, 105.131602842094]"
C=CC(=O)OC,"[None, 104.827260977006, None, None, 94.3058175739963, 110.818089400005, None, 111.000694519007, 97.8317906450115, None, None]"
CC(C)(C)[C@@H]1OC1(C)C,"[80.9524260540025, None, None, None, None, None, 89.8919192679757, None, None, 98.4938126400166, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C(C)=N/O,"[76.9275833279983, 96.6847041929471, 97.9798827689943, None, 63.3608387479725, 100.083292936999, None, None, 84.721872616938, None, 89.3673217440161, None, None, 82.7941649689896]"
CN(C)C(N)=O,"[86.017051193021, None, 90.0331087930116, 96.6294834010152, None, 90.9015812490305, None, None, None, None, None, None, None]"
CCC(C=O)CC,"[None, 76.8767550990553, 82.0599794390598, None, None, None, None, None, None, None, None, 84.2669285920879, 87.2827368460714, None, None, None, None, None]"
C=C(C)C(=O)OCCCC,"[None, 104.749449860989, 101.571744285022, None, 101.141273111003, 94.5348583590244, 88.1323840319951, 88.6369012680054, 89.2311522910032, 110.309179601006, None, 88.6463139030173, None, None, 96.0917081880174, None, 98.1976283920153, None, 97.0524244670174, None, 100.310451195031, None, None]"
C[C@H](CCN(C)C)N(C)C,"[None, None, 79.4777799040516, 79.1194722650288, 80.1159565570099, None, None, 78.0891024869907, None, None, None, None, None, 96.0258197430411, None, 91.7618960880342, None, 91.3835081610265, None, None, None, None, None, 89.9176471370178, None, None, None, None, None]"
CCC[C@H](C)C(=O)O,"[89.260017704966, 88.6118009079974, None, None, None, None, 110.859504994007, 99.7394180050107, None, None, 97.0825448990127, None, 98.3984312720077, None, None, 100.424030323994, None, None, 112.779055025012]"
CC(=O)N[C@H](CO)C(=O)O,"[91.1356421059746, None, 100.073252793024, None, None, 95.4353337739625, None, None, 110.105866684948, 97.4854056769943, None, None, 108.743544646035, None, 93.0087564710252, None, 107.132729043035, 110.902175606007]"
CC[C@H](O)[C@H](O)CC,"[88.2472181790262, None, None, None, None, None, 88.2641609219834, 99.0472755780103, None, None, 95.9404785190069, None, None, 103.396540457016, None, 103.400305511006, 95.9128681230053, None, 99.0968487890279, None, None]"
O=C(O)C[C@H](O)C(=O)O,"[None, 112.541229114006, 96.0145245809983, None, None, None, None, 111.515879408027, 110.321102272047, 96.0233097070475, None, None, 112.364271576025, None]"
C=C(C)C(=O)OCC(C)C,"[None, 104.750077369987, 101.563586668006, None, 99.5994834980073, 95.2276282949875, 86.7907697899937, 88.9563033489837, None, 110.32172978101, None, 88.6638841550086, None, None, 96.7775755249979, None, 95.8733350559981, None, None, None, None, None, None]"
C=C(C)C(=O)OCC,"[None, 104.792747981986, 101.605629771007, None, 99.9835190060007, 94.6942456450144, 89.9000768849908, 110.342437578029, None, 88.6770618440467, None, None, 96.1801869570437, None, 101.547898943046, None, None]"
Cc1ccc(=O)[nH]c1,"[106.506475061011, None, None, None, None, None, None, None, 88.7655406130016, None, None, 109.276927296008, 114.195970347037, None, 111.601220632025]"
C=CCN(C[C@H](C)O)N=O,"[None, 90.1535905209928, 54.2613307390108, 70.8878092029807, None, None, None, 43.2039946499628, None, 108.342566395013, None, 107.026052513019, 75.9756521750119, None, 87.7376808709928, None, None, 101.583039446993, None, None, 103.901685201989]"
CC(=O)N[C@H](C)C(=O)O,"[90.3663160719908, None, 97.577021990977, None, None, None, None, 110.225093395004, 97.4075945609768, None, None, 107.027307531016, None, 99.2461959310075, None, None, None]"
CCC(C)(C)C(=O)O,"[90.6160646539666, 76.8547922839681, 78.8935690249571, None, 91.4770070020044, None, 110.302277001987, 100.315471267019, None, None, 98.7799567440075, None, None, None, None, None, None, None, 111.941330509987]"
CC(C)COC(=O)C(C)C,"[88.9845412539838, None, 86.9959652330107, 94.7463288919899, 100.073880302022, None, 90.9749998020234, 81.7650502090196, None, None, None, None, 95.9047105060259, None, None, None, 96.7198446970367, None, 88.0439052630401, None, None, None, None, None, None]"
C[C@@H]1COCCN1N=O,"[None, None, None, None, None, None, 49.597056342016, None, None, 100.675033924038, None, None, None, 96.1902271010184, None, 95.8890227810298, None, 92.279591013047, None]"
CCOC(=O)[C@H](C)O,"[90.7691768500081, None, 102.339815301044, None, None, None, None, 101.590569555045, None, None, 96.5177867990475, None, None, 101.595589627033, None, None, 108.179414055032]"
C1CCNCC1,"[None, None, None, None, None, None, 97.1747887220117, None, None, None, 89.8894092319999, None, None, None, None, None, None]"
CC(=O)C1CCCCC1,"[84.0397703340194, None, 81.8943170629786, None, None, None, None, None, None, 95.477376876999, None, None, 86.6589929000054, None, None, None, None, 97.8819913649918, None, None, None, None, None]"
NC(=O)[C@@H]1CNCCN1,"[105.296637708998, None, None, None, None, None, None, None, None, 119.765740231029, None, None, 91.3508776930019, None, 94.6911081000223, 93.9481374440076, None, 97.2199693700224, None, 91.9319510269972]"
O=C1CC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 111.667736586, None, None, 91.0691261520355, None, 98.4875375500324, None, None, 112.304030712034, 91.9639539860235, None]"
NC(=O)[C@@H]1CCCNC1,"[101.776939728003, None, None, None, None, None, None, None, None, 119.51473663102, None, None, 97.8650486219989, None, 98.6575924889954, None, 90.7672943230128, None, 92.8932948149956, 88.656354046992, None]"
O=C(O)c1cnccn1,"[None, None, 100.620440640998, None, None, None, None, None, None, 112.521776335019, 107.268898496013, 107.071860670011, 108.148666114039]"
CC(=O)c1ccccc1N,"[None, None, 102.240668879009, None, None, None, None, None, 108.970075395034, None, 96.0935907150127, None, None, 108.761114898026, 112.651670698013, 110.509354972035, 111.985256140019, 99.2210955710352, None]"
C=C(C)c1ccccc1,"[None, 93.0062464350315, 110.325494835, None, None, None, None, None, None, 109.576249089001, None, 87.9736242550035, None, None, 109.760736734999, 110.835659651996, 111.316331545995, None, None]"
C[C@H](N)c1ccccc1,"[None, None, None, None, None, None, None, None, None, 100.473603535012, None, None, None, 99.217330517009, None, None, 110.754083481988, 111.377827428018, None, None]"
O=C[C@@H]1CCCO1,"[None, None, None, None, None, None, None, 88.243453125, None, 97.059327066, None, 97.5713744099913, None, 93.3105883000122, None]"
O=C(O)[C@@H]1CCCCN1,"[None, 108.973840448988, None, None, None, None, None, None, None, None, None, 100.171144197026, None, 97.594592243004, None, 99.0617082850096, None, 90.9317016810258, None, 92.9252977740218]"
O=C(O)N1CCCC1=O,"[None, 115.445340765986, 111.092310832955, None, None, None, None, None, None, 116.280555245018, None, None, 96.6351309820009, None, 92.588952950015, None]"
CC(C)C1CCCCC1,"[86.0785470749727, None, 83.2880145519912, None, None, None, None, None, None, None, None, None, 94.5524286110158, None, None, None, 95.0111376900347, None, None, None, None, 97.4910532580158, None, None, None, None, None]"
CC(=O)c1cccc(N)c1,"[None, None, 96.6627413780382, None, None, None, None, 105.980622519019, None, None, 95.4378438100275, None, None, 110.314827182027, 110.265253971009, 111.820221273007, 92.8079535910327, None, 110.528807751022]"
CC(=O)OC1CCCC1,"[94.0428913030181, None, 100.346219208012, 92.5142793789895, None, None, None, None, None, 97.2595024370296, None, None, 95.355640131021, None, None, None, None, None, None, None, None]"
CN1CCN(CCN)CC1,"[83.0319908800312, None, None, None, 83.5760411829774, 74.4840632819968, 87.0078879040162, None, None, None, 91.9451287159996, None, None, 91.7261280749105, None, 93.6168126920238, None, 91.5366203569966, None, 88.2101951480126, None, 99.7915012520218, None, None, None, None, None]"
CC(C)c1ccc(N)cc1,"[76.0164402599802, None, 99.1282242389843, None, None, None, 105.565839070032, None, None, None, None, None, None, 85.1322635030076, None, None, None, 109.714301069009, 111.580512835006, 91.4751244750092, None, None, None]"
CN(C)c1ccc(N)cc1,"[67.7841496889693, None, 93.608655074973, None, None, None, None, None, None, None, 88.8069562070041, None, None, None, None, None, 109.163348167009, 111.140629026011, 85.8670765420073, None, None, None]"
N[C@H]1CCCC[C@H]1N,"[None, None, None, None, None, None, None, None, 98.2779495440265, None, None, 98.6306096020279, None, 97.1754162310279, None, 96.2285051500288, None, 98.6381397100089, None, None, 98.2440640580051, None]"
OCC=C1CCCCC1,"[79.6823478379988, 96.1425364170318, None, None, None, None, None, None, None, 103.26790111202, 79.8247923810316, None, 107.221207812026, 84.913890371024, None, 97.7119364260288, None, 97.5600792480198, None, None, None, None, None]"
O=C1C=CC(=O)C1,"[None, None, None, None, None, None, None, 114.232365869088, None, 93.5038610720592, None]"
C=C1CC=C(C(C)C)CC1,"[None, None, None, None, 96.2617631269805, 75.3719885169665, None, None, None, None, 110.319219745016, None, 75.8702306629927, None, 107.272663550003, 84.356662379004, None, None, None, None, None, None, 85.0732776570139, None, 84.5725254749941, None]"
O=C(O)C1CCC(O)CC1,"[None, 110.88837040797, 93.3570239660376, None, None, None, 96.6144231850175, None, None, None, 111.540979767999, 88.9826587269885, None, None, None, None, 92.7809707039939, 104.72309448302, None, None, None, None]"
Cc1ccc(C(C)C)cc1,"[102.802289434018, None, None, None, 98.7385411500051, 76.6665395840154, None, None, None, None, 89.5235714850496, None, None, 110.735885721034, 109.80905492802, 85.5501844970226, None, None, None, None, None, None, None, None]"
C=CCC(CC=C)C(=O)O,"[None, None, 67.7508917118749, None, None, None, 93.2478373999922, None, 110.188697872989, None, None, None, None, None, 88.3746025059899, None, None, None, None, None, None]"
Cc1ccc(C(=O)O)cc1,"[103.306806670028, None, None, None, 109.199743688989, None, 111.647028789016, None, None, None, 89.2826080290159, None, None, 111.367159775045, None, 112.565701965051, None, None]"
Cc1cc(N)c(N)cc1C,"[103.020035057003, None, None, 106.406073621015, None, None, None, None, None, None, 88.3589147810295, None, None, 111.238520429978, None, None, None, None, None, None, None, None]"
Nc1cccc(C(=O)O)c1,"[106.606876501008, None, None, None, None, 108.260990225005, None, None, None, None, 93.9104869039957, None, 111.775668134013, 111.13309891803, 113.07649429101, 112.686811202031, 112.915224478025]"
Nc1ccc(C(=O)O)cn1,"[109.986012466001, None, None, None, 112.206139307996, None, 110.959906434003, None, None, None, 99.4250359960197, None, 112.524286371013, 111.449363454016, 113.204506127008, 107.470328885003]"
CCCC(CCC)C(=O)O,"[None, None, 80.7798610790101, None, None, None, 93.1518285230206, None, 110.731493158009, None, None, None, None, None, None, None, 88.1123037440458, None, None, None, None, None, None, None, 112.494793448016]"
Cc1cccc(C(=O)O)c1,"[103.296766525982, None, None, None, None, 108.330016215044, None, None, None, None, 90.2125763670222, None, None, 110.972456614043, 111.310056456011, 112.304030712034, 112.609627595012, 111.971450942018]"
CC(C)C1CCC(O)CC1,"[86.0860771829537, None, 83.4191639330168, None, None, None, 96.7135696069812, None, None, None, None, None, None, 94.5078754719856, None, None, None, 95.109656603, None, None, None, None, 92.3147315169939, None, None, None, None, None]"
CC1=CC=C(C(C)C)CC1,"[102.615919261025, None, None, None, None, 68.6381894379889, None, None, None, None, 80.5903533610249, None, None, 110.141634698001, 108.849593667017, 77.9824259570104, None, None, None, None, None, None, None, None, 76.506524789027, None]"
CC1=CC[C@H](C(C)C)C=C1,"[102.605251608016, None, None, None, None, 87.1465673930228, None, None, None, None, 86.1676533529974, None, None, 109.106244848011, 74.5637569250096, None, None, 94.2016510800096, None, None, None, None, None, None, 107.929037964022, 109.282574876994]"
CC(C)=C(O)[C@H](O)CO,"[100.409597616995, None, None, 112.816705565024, None, None, None, 98.9374615030022, 85.2527452310245, None, None, None, None, None, 75.0877269400421, None, 103.212052811018, 94.4444970630386, None, 106.072238833038]"
CC(C)=NO,"[98.8320399910187, None, None, 63.2033339890134, 88.2516107420151, None, None, None, None, None, None]"
N#CC1CCNCC1,"[None, None, None, None, None, None, None, None, 82.0919823980146, None, None, None, None, 92.5356146850069, None, None, None, None]"
Cc1cccc(CN)c1,"[102.514890311995, None, None, None, None, 93.8050653920122, 75.7089608500075, None, None, 89.7664174680072, None, None, 111.15129667902, 110.715177924015, 110.418366167015, 78.704688816006, None, 99.2179580260074, None, 110.047508347988]"
COc1cccc(C)c1,"[68.8816629300519, 101.805177633039, None, None, None, None, 102.460924538024, None, None, 96.5604574110467, None, None, 113.518260627036, 110.562065728045, 112.00094386505, 89.8530137100383, None, None, 113.148657826042]"
CNC1CCCCC1,"[82.7213739250307, 82.9027240260009, None, None, None, None, None, None, 90.5457836460013, None, None, 94.0554414830221, 89.5386317010116, None, None, None, None, 97.6228301480397, None, None, None, None, None]"
CN1CCC[C@@H]1CCO,"[78.2572748989585, None, None, None, None, None, 89.0184267400052, 98.2622618189948, None, 92.3473619850185, None, None, 91.0082577790108, None, 96.3765972740116, None, 99.339067262987, None, None, 100.74280489601, None, 90.585944222007, None, 106.860390137009]"
O=Cc1cccc(O)c1,"[None, 98.5182854910261, None, None, None, None, 113.034451188009, None, None, 90.2565019970183, 112.12832819205, 111.256718191003, 111.911837587026, 89.7645349410476, 112.790977696017]"
O=C[C@@H]1CCC=CO1,"[None, None, None, None, None, None, None, None, 89.1721664450094, None, 99.3641676230307, None, 84.0228275910265, None, 112.511108682011, 110.77981135103]"
N#Cc1ccccc1,"[None, None, None, None, None, None, None, None, 112.967307725036, 111.798258458063, 111.470071251035, None, None]"
COc1cc(N)cc(N)c1,"[88.5063793960496, 101.563586668006, None, None, 105.468575175028, None, None, None, None, None, 96.2925110680455, None, None, 115.05252013205, 92.7037870970461, None, 113.601719324039, None, None, None]"
C#Cc1cccnc1,"[None, 139.341510994972, None, None, None, None, None, None, 132.118882405015, 111.862264376008, 112.389999445031, 106.48451224596, 107.084410850015]"
N#C[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, None, None, 84.9145178799867, None, 108.609885229015, 108.447360397998, 84.3597999239961, None, 98.8828682199974, None]"
ONc1ccccc1,"[54.4182079890071, 85.5784224020226, None, None, None, None, None, None, 68.953198956014, 80.6926373280163, 111.799513476024, 110.700745217016, 112.041731950019, None, None]"
OCC1CCCCC1,"[95.223863240997, 85.0933579449989, None, None, None, None, None, None, 102.034845927029, 93.8602861840154, None, 96.3765972740116, None, None, None, None, 97.4759930420181, None, None, None, None, None]"
CC(=O)OC(CO)CO,"[97.1233329840167, None, 101.12244784105, 96.0459000310261, 87.2036707120213, None, None, None, 97.2846027970376, None, None, 95.2621412900431, None, None, None, None, None, None]"
C=CCN,"[None, 92.4069753399929, 73.0916208109989, 109.522283314995, None, 106.356500409998, 76.4575790869722, None, 99.9301807409927, None]"
OCCc1ncc[nH]1,"[97.7062888449717, 78.1675411120067, 111.388495080991, None, None, None, None, None, 103.437956051018, 91.9601889319973, None, None, None, 115.575862638013, 118.779923591985, 93.4404826630052]"
OC[C@@H]1CCCCO1,"[98.755483892998, None, None, None, None, None, None, None, 110.565203273001, 93.854638602994, None, None, 99.2901215610036, None, 97.6102799680001, None, 98.9010659809871, None, 95.0563183380277, None]"
CCN1CCOCC1,"[81.7393223400489, 79.4332267649858, None, None, None, None, None, None, 98.5314631800285, None, None, 89.9709854020258, None, 90.9555470230369, None, 94.498462837045, None, None, None, None, None]"
C=Cc1ccccn1,"[None, 111.399790243034, None, None, None, None, None, None, 109.513498189017, None, None, 111.990276212042, 110.382598154034, None, 105.426532072027]"
C=COC,"[None, 101.760624493991, 66.5994126969999, None, None, 108.732249483992, 98.330032791002, None, None]"
CCOCCO,"[87.8776153779962, 86.5491788249973, 87.8048243340373, 85.3211437120301, 97.660480688016, 101.338938446039, None, None, 93.9468824259751, None, 95.5533054660213, None, 94.0968570770245, None, 104.42628272602]"
CCC(CO)(CO)COC,"[88.3024389709581, 86.9658448009797, 84.3315620189961, None, None, None, 84.3572898880024, 84.8134889309921, 85.2797281179564, 99.3208695019973, None, None, 95.6329991089985, None, None, None, None, None, None, None, 94.5034829089966, None, 95.8087016290186, None, None]"
NCC1CCCCC1,"[86.7305289260031, 80.3500174139896, None, None, None, None, None, None, 97.8594010410132, None, 90.5595888440022, None, 96.5711250640198, None, None, None, None, 97.4797580960086, None, None, None, None, None]"
Nc1ccccc1CCO,"[106.083533995009, None, None, None, None, None, 104.049777326007, 76.6194764090272, 95.7509708010217, None, 94.4011989420409, None, 111.527174570034, 110.941081164015, 112.032946824041, 110.25333130004, 88.1047736360291, None, 92.8995699050155, None, 103.390265367032]"
CCN(CC)CCN,"[82.8368355809889, 76.3609427009665, None, None, 77.9880735379604, 74.1816039440113, 87.4622044200106, 99.2894940520052, None, None, 92.6416637059175, None, None, None, None, None, None, 94.2913848669971, None, 88.709692312, None, 100.585927646014, None]"
C=Cc1cccc(C)c1,"[None, 114.100588978993, None, None, None, None, 102.57701370298, None, None, 108.967565359004, None, 101.413612017028, 110.505589918009, 110.765378644031, 111.216557614998, 90.0720143510204, None, None, 110.132849572023]"
CCc1ccccc1,"[78.7417118469838, 100.720214571996, None, None, None, None, None, None, 100.188714449018, None, None, 86.9231741890161, None, 110.52943526002, 110.805539220036, 111.254835663972, None, None]"
CCOCCOCCO,"[87.7765864290016, 86.0452890979853, 85.5432818980044, 82.8098526940213, 86.2592696670158, 86.8554032170089, 85.3983273190136, 97.4916807670142, 101.382864076035, None, None, 93.9148794670203, None, 94.5769014620253, None, 94.8624180570178, None, 95.7603834360336, None, 94.1112897840238, None, 106.804541836043]"
C1N2CN3CN1CN(C2)C3,"[None, None, None, None, None, None, None, None, None, None, None, None, 100.026189618036, None, None, None, None, None, None, None, None, None, None, None]"
CCc1ccccn1,"[80.1052889040368, 97.9165043600117, None, None, None, None, None, None, 100.344336681053, None, None, 87.0298507190321, None, 111.693464455042, 110.183677801037, 112.470320596971, 105.546386291045]"
C(OC[C@@H]1CO1)[C@@H]1CO1,"[82.4063644070056, None, None, None, None, None, None, None, None, None, 94.2016510800096, None, None, None, None, 103.649426584019, None, None, None, None]"
NOc1ccccc1,"[40.4115796000217, 73.0690304870024, None, None, None, None, None, None, 83.988942105005, None, 113.007468301006, 110.595323704997, 111.991531230003, None, None]"
OCC1CCC(O)CC1,"[95.0425131399912, 85.0349996080392, None, None, None, 96.5090016729983, None, None, None, 102.064966359025, 93.6607383220199, None, 96.643288599016, None, None, None, None, 92.0838082050062, 103.424778362051, None, None, None, None]"
OCc1ccncc1,"[84.6534741359324, 98.4461219559943, None, None, None, None, None, None, 102.79915188899, 81.985933376997, None, 112.483498286009, 106.091691611988, None, None]"
CCNc1cccc(C)c1,"[81.5171841540391, 76.0716610519835, 101.185826250033, None, None, None, None, None, None, None, 100.720214572031, None, None, 89.6013826010315, None, 89.9157646099869, 111.851596723035, 110.305414547015, 112.064949783031, None, None, None, 111.573610236023]"
Cc1ccc(CN)cc1C,"[103.169382199019, None, None, None, 94.0717567169809, 75.5753014329882, None, None, 102.887003149018, None, 89.5995000740006, None, None, 110.574615908013, 110.312944654996, 79.0560938560105, None, 99.1332443110073, None, 109.972834776999, 89.8360709670097, None, None]"
C=CCN(CC=C)CC=C,"[None, 92.2162126039929, 67.3141454480145, None, None, None, None, None, None, 109.620802228031, None, 106.218448430025, 78.8559184850165, None, None, None, None, None, None, None, None, None, None, None]"
C=COC(CCC)OC=C,"[None, None, 69.7068372650017, 90.4152617739028, 90.0469139909768, 89.3572816000058, None, None, None, None, None, None, 97.5443915230238, 98.7015181190272, None, 97.1980065550066, None, 100.310451194996, None, None, None, None, None]"
CCCCCCC(=O)O,"[89.2750779209993, 87.0028678319932, 87.9522889489504, 88.1173238159974, 85.3305563470064, 95.1335019450111, None, 112.046124513008, 99.9766164070182, None, None, 97.1107828040128, None, 96.7524751650256, None, 97.2877403420297, None, 97.9867853680126, None, 92.168521920042, None, 113.021273499042]"
COc1ccc(N)c(N)c1,"[60.1881532439927, 100.62734323998, None, None, None, 105.932931834997, None, 106.808306889998, None, None, 95.7321455309978, None, None, 113.845192816031, 110.679409910998, 81.4701209790152, None, 82.9918303039899, None, 113.320595292]"
COC(=O)N(C)N=O,"[None, None, None, 78.0514519470144, 74.6139576449899, None, None, None, None, None, 94.3691959830147, None, None]"
CN1CC=C(CO)CC1,"[81.3251663999888, None, None, None, 97.5763944820143, 82.6460728450068, None, None, None, 91.6414143600174, None, None, 75.0117983510555, None, 109.782699550051, 81.8447438520325, None, 102.768403948032, 86.3289231660183, None, 90.9950800900441, None]"
CC(=O)OC[C@H](O)CO,"[97.9830203139507, None, 101.448752520975, 96.4977065109912, None, None, None, 98.8157247569886, 97.2093017170137, None, None, 97.7834724519909, None, None, 107.322864269983, 93.3996945780012, None, 106.306927199016]"
CN[C@H](C)CC1CCCC1,"[82.0863348170289, None, None, None, 83.7856291890189, None, None, None, None, None, 90.1661407010324, None, None, 92.7928933750351, None, 99.7105525910122, None, None, 96.8120885200178, None, 91.669024756019, None, None, None, None, None, None, None, None]"
O=C1CCC(CO)CC1,"[None, None, None, None, 85.4949637049837, 95.2207256960049, None, None, None, None, None, None, None, 97.3391960800068, 94.206671151997, None, 102.687455286987, None, None, None, None]"
C[C@H](O)CCO,"[None, None, None, 88.8740996700129, 96.2146999519923, 101.418004580017, None, None, None, 104.204772049008, 99.4237809780228, None, 91.8779852530265, None, 104.361649299005]"
NC(CO)CO,"[90.8087099170152, 81.9922084670169, None, None, None, 102.03861098102, None, 89.949650096044, None, None, None, None, None, None]"
CCCN(CCC)CCC,"[88.9713635649814, 80.875242447019, 77.7502476269902, None, None, None, None, None, None, 100.639265911022, None, None, 96.3395742430337, None, 90.7622742510255, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1C[C@H](O)CCN1,"[None, None, None, None, None, None, None, None, 93.8395783869964, None, None, 104.408084964994, 98.9412265569927, None, 89.8881542140209, None, 106.815836998015]"
CCCc1ccccc1,"[89.5110213049743, 77.2338077199743, 101.185826249997, None, None, None, None, None, None, 100.130356112022, None, None, 97.3235083550107, None, 87.8349447660326, None, 110.776046297004, 110.796754094023, 111.264875808018, None, None]"
OC1CCOCC1,"[None, None, None, None, None, None, None, 103.939335742036, 92.4647061680433, None, None, None, None, None, None, None, None]"
c1ncc2c(n1)CNC2,"[None, None, None, None, None, None, None, None, None, None, 107.373064989999, 105.177410999014, 75.9756521750119, None, 91.2040405870159, 77.4678685770254, None]"
O=C(O)c1cncc(O)c1,"[None, 111.670874130992, 108.080895142031, None, None, None, None, 113.142382735986, None, None, 114.104981542017, 108.902304423026, 105.070106960035, 90.1297451790173, 112.522403844018]"
C[C@](O)(CO)C(=O)O,"[None, None, None, 99.2374108050297, None, None, 111.158199278038, 102.500457605067, None, None, 106.417996292056, 95.9047105060259, None, 110.898410552052, None]"
OCC#CCO,"[None, 119.854218999984, None, None, None, 104.066092560002, 81.4218027860302, None, None, None, None]"
CC(C)OC(=O)CO,"[89.430072644036, None, None, 104.544254418007, None, 91.2140807310262, 92.6962569890294, None, None, None, 97.3078206300147, None, None, None, 82.842483162046, None, 107.737020210043]"
O=C(O)CC1CCCCC1,"[None, 111.431793201989, 95.3192446089702, 84.6792020050101, None, None, None, None, None, None, 112.828000726995, 92.4816489110005, None, 95.730890513001, None, None, None, None, 97.553804158, None, None, None, None, None]"
CCNC1=CCCCC1,"[79.6252445190003, 68.5227277819594, 97.0034787649983, None, None, None, None, None, None, 100.545767070008, None, None, 88.0765357309934, None, 83.1612577339902, 109.104989830014, 80.7886462049879, None, 97.5600792480198, None, 97.0568170300063, None, 84.6239812130068, None]"
C=C[C@]1(O)CC=CCC1,"[None, None, None, None, None, None, None, None, None, 109.701123380007, None, 107.117668827002, 104.895031949013, 85.3123585860167, None, 107.70376223302, 109.119422537013, 82.8431106710087, None, 99.3321646640045, None]"
O[C@@H]1CCNC1,"[None, None, None, None, None, None, 103.832031703022, None, 98.4856550230015, None, 92.4119954120337, None, 92.8205037710011, 90.2546194700231, None]"
Cc1ncc(O)cn1,"[102.913986035986, None, None, None, None, None, None, None, 91.5698783340196, None, None, 103.960671048018, None, None]"
CC(=O)CC1CCCCC1,"[84.7551305939967, None, 83.8992083180176, 82.3599287410158, None, None, None, None, None, None, 95.1171867110167, None, None, 90.2533644520262, None, 95.4497664810331, None, None, None, None, 97.5186636540174, None, None, None, None, None]"
CC(=O)Cc1ccccc1,"[85.5771673840258, None, 72.4929772249587, 95.5012222190101, None, None, None, None, None, None, 94.7852344499987, None, None, 86.4644651099971, None, 110.950493798992, 111.022029825025, 111.351472050014, None, None]"
CC(=O)N1CC(O)C1,"[88.5327347740187, None, 92.6899818990096, None, None, 98.3237577009822, None, None, 97.1164303849985, None, None, None, None, 95.8149767190027, 102.888258167015, None, None]"
OCCN1CCNCC1,"[97.1289805650025, 81.1789568030369, 83.3495104340143, None, None, None, None, None, None, 106.12620460708, 91.6652597020285, None, 91.367192927032, None, 92.8612918560408, None, 91.4782620200369, None, 94.8686931470377, None, None, None, None]"
N[C@@H]1CCNC1,"[None, None, None, None, None, None, 99.5881883360358, None, None, 97.617182567054, None, 90.9335842080567, None, 92.1070260380189, 90.5156632140417, None]"
CCO[C@@H]1CCC=CO1,"[88.6406663219602, 85.9850482339591, None, None, None, None, None, None, None, None, None, None, 94.5656063000181, None, None, 99.6854522310042, None, 82.9278243860089, None, 112.157193606013, 109.195351126]"
O=CNc1ccccc1,"[None, 88.9318304980098, None, None, None, None, None, None, None, 92.5174169240172, 99.3064367949981, 111.488269011989, 110.947983762998, 111.924387766994, None, None]"
O=c1nccc[nH]1,"[None, None, None, None, None, None, None, 102.016020657006, 116.621920141012, 110.029938095997, 102.666747490004]"
NC(=O)Cc1ccccc1,"[102.940341414026, None, 77.0800680149701, None, None, None, None, None, None, None, 114.125689339001, None, 88.9324580070083, None, 111.261738263026, 111.133726427028, 111.443088363996, None, None]"
CC[C@@H]1[C@H](C)CN[C@@H]1C,"[87.3316825479835, None, None, None, None, None, None, None, None, 99.4049557080347, None, None, 95.4378438100275, None, None, None, 99.7764410360242, None, None, 88.9726185830139, None, 91.6784373910309, None, 99.2781988900337, None, None]"
OCCc1ccccn1,"[98.4988327120039, 79.8680905019936, 101.721091427001, None, None, None, None, None, None, 105.131602842023, 92.6127982919904, None, 89.3692042710113, None, 112.007218954999, 110.380088118005, 112.794742750008, 106.421133837013]"
CN(C)Cc1ccccc1,"[81.4368630019922, None, 69.4771689710109, 93.7856126130256, None, None, None, None, None, None, 91.6520820130261, None, None, None, None, None, 83.114194559002, None, 110.961161452, 110.895273007024, 111.182044620013, None, None]"
CCCCc1ccccc1,"[89.2468400159992, 87.797294225985, 77.4935964459961, 101.080404738014, None, None, None, None, None, None, 99.9803814610443, None, None, 97.076897318027, None, 97.6014948420223, None, 87.5833136570259, None, 110.80804925603, 110.833777125037, 111.285583605037, None, None]"
O=C(O)c1ccc(=O)[nH]n1,"[None, 111.891757299005, 105.306677853009, None, None, None, None, None, None, None, 116.313185712971, 113.174385694977, 114.484624487022, 106.928161108981]"
C[C@H](O)c1ccc(N)cc1,"[None, None, None, None, None, None, 105.991917681026, None, None, None, 101.511503421031, None, None, None, 105.051281690011, 110.703255253009, 111.775668134013, 92.1823271180428, None, None, None]"
Oc1cccc2[nH]ccc12,"[113.11665486698, None, None, None, None, None, None, None, None, None, None, 82.3454960340166, 113.767381700014, 111.096703396015, 113.113517321988, 92.0392550660117, 117.542475844006, 117.534318226991]"
O=c1cccccc1O,"[None, None, None, None, None, None, None, None, None, 109.68794569104, 105.798017400016, 108.985135610995, 107.04989785503, 109.34093321406, 92.4471359160163]"
O=Nc1ccc(O)cc1,"[None, 56.625784650998, None, None, None, 114.590045999005, None, None, None, 113.339420562024, 111.71856481505, 82.0298590070288, None, None]"
Oc1ccc2cc[nH]c2c1,"[112.159703642006, None, None, None, None, None, None, None, None, None, None, 83.0439135510011, 111.967685888027, 111.465051179012, 118.058288242024, 117.378068485993, 91.3973133590273, 113.365775940029]"
O=C/C=C/c1ccccc1,"[None, 98.0953444250239, None, 117.038586116994, None, None, None, None, None, None, 89.5223164670171, 110.760986081006, 103.65946672803, 110.627954173021, 111.420498040018, 111.441833346035, None, None]"
CC[C@H](N)N(CC)CC,"[89.2669203039842, None, None, None, 75.7968121099997, 79.0661339999852, None, None, 99.8147190850346, None, None, 97.1741612130311, None, None, 98.7460712580217, None, 90.5545687720148, None, 99.328399610014, None, None, None, None, None, None, None]"
N#CO,"[None, None, 84.9596985279975]"
N#Cc1ccc(C=O)cc1,"[None, None, None, None, None, 97.7138189529884, None, None, None, None, 113.431664385005, 112.491655903024, 90.626732307011, None, None]"
CC[C@@H]1CC[C@H](C)NC1,"[88.1141862709697, None, None, None, None, None, None, None, None, 100.166124125003, None, None, 96.2121899159986, None, None, 98.3124625390107, None, 98.3231301920195, None, None, 100.847598899031, None, None, 94.5712538810039, 91.0132778510338, None]"
Cc1ccc(C#N)cc1,"[103.722845136977, None, None, None, None, None, None, None, None, 89.3798719240201, None, None, 111.627576009994, 112.767132354006, None, None]"
C[C@H](O)c1cccc(O)c1,"[None, None, None, None, None, None, None, 112.883849027997, None, None, 101.835298064998, None, None, None, 104.023421948003, 111.838419033997, 110.789223986006, 112.064949782996, 88.7291450910222, 111.994668774995]"
OC1CCC1,"[98.3538781329953, None, None, None, None, 101.516523493, 93.993945600999, None, None, 99.0661008479985, None, None, None]"
CCCC[C@H](CC)CN,"[88.4260582440027, 86.7863772269691, None, None, None, 87.8437298919748, None, 85.8733516319914, 100.049407451013, None, None, 96.2467029110185, None, 96.6570937970168, None, 96.1977572089994, None, None, 96.0741379360261, None, 99.3980531090165, None, None, 89.9684753660321, None, 98.0150232730126, None]"
O=CCCC1CCCCC1,"[None, 83.5446657330209, 81.6495885529901, 86.7411965790118, None, None, None, None, None, None, 88.3589147810295, 87.7357983440333, None, 97.5073684920102, None, 95.5388727590221, None, None, None, None, 97.607142423008, None, None, None, None, None]"
OCCCN1CCCCC1,"[99.6653719429836, 89.4696057110075, 85.1190858140053, None, None, None, None, None, None, None, None, 92.0097621430148, None, 101.191473831019, None, 91.8271570240121, None, 92.4207805380115, None, 98.6218244760144, None, 97.7928850870028, None, None, None, None, None]"
OC/C=C/c1ccccc1,"[77.0091594980064, 96.9645732070252, None, 114.998554358008, None, None, None, None, None, None, 103.507609550021, 75.8150098710251, None, 107.26576095102, 102.620939333048, 110.215053251029, 111.095448378018, 111.417360495026, None, None]"
C[C@]1(O)CC[C@H](O)O1,"[None, None, None, None, None, None, None, None, 101.991547806032, None, None, 105.200628832027, 100.215069827023, None, 100.322373866001, None, None, 104.40808496503]"
CCN(CC)CCNC,"[80.8840275730325, 74.927084635984, None, None, 75.6826054720383, 71.4619799380291, 81.5184391720002, 82.4496625280033, 99.2298806970487, None, None, 91.3082070810382, None, None, None, None, None, None, 92.8368190050312, None, 86.1482005740466, None, 92.9949512730243, 91.4230412280337, None, None]"
Cc1ccc(CC=O)cc1,"[103.117926461006, None, None, None, 94.3516257309877, 72.5061549140324, None, None, None, None, 89.696136460042, None, None, 111.004459573034, 110.776673806038, 81.7801104250173, None, 88.6438038670236, None, None]"
COc1ccc(C)cc1,"[67.2200190980025, 101.712933809986, None, None, None, 103.272293675008, None, None, None, 96.4029526519094, None, None, 112.964797689007, 110.662467168005, 89.1175731620046, None, None, None, None]"
Cc1ccc(CN)cc1,"[102.834919901936, None, None, None, 94.2029060980065, 75.5288657670341, None, None, None, 89.5016086700337, None, None, 110.760986081042, 110.017387916029, 78.9287095290111, None, 99.1878375940478, None, None, None]"
CC(C)C1=NCCO1,"[80.3625675940293, None, 105.304795326013, None, None, None, None, None, None, None, None, 86.4192844620042, None, None, None, 86.3251581120278, None, None, None]"
C=COC(=O)CC,"[None, 106.88862804201, 78.9657325600246, None, 95.0833012249952, 86.5127833030178, 113.189445910939, None, 111.48638648503, 91.4255512640273, None, 100.669386343017, None, None]"
Cc1cc(N)c(C)cc1N,"[103.85085697301, None, None, 104.696739105015, None, None, None, None, None, None, 89.0460371359712, None, None, 111.236637903018, 85.1379110840291, None, None, None, None, None, None, None]"
CC(=O)C[C@@H]1C=CCC1,"[85.4441354759693, None, 84.5599752949901, None, None, None, None, None, None, 95.0833012249952, None, None, 90.6593627749999, None, None, 112.145898444005, 112.115150503012, 83.7065630550046, None, 95.5501679209936, None]"
C[C@H](C#N)C(=O)O,"[None, None, None, None, None, 111.173259494035, None, None, None, None, 112.939069820036]"
O=C1CCCCCN1,"[None, None, None, None, None, None, None, None, 94.9333265740172, None, 96.6552112700215, None, 97.3379410620099, None, 98.1631153970311, None, 92.3661872550067, None, 106.761871224009]"
Cc1ccc(O)c(C#N)c1,"[104.30454597997, None, None, None, 116.508968520976, None, None, None, None, None, 89.9496500959726, None, None, 111.021402315991, 114.991024250027, None, 112.680536112011]"
C#C/C(C)=C/CO,"[None, 132.452717192993, 90.4861702910092, None, 97.2726801259964, 74.7400869539924, 127.35985414901, 88.2723185389985, None, None, 107.261368387996, None, None, 104.602612755003]"
C=C(C)CCC=C(C)C,"[None, 98.3614082409942, 96.8026758850059, 60.8307224600112, 98.4894200770277, None, 97.662990723974, None, 110.442211509026, None, 88.096616019014, None, None, 86.2385618700324, None, 82.1766961130148, None, 106.567970942999, 87.2676766300024, None, None, None, None, None]"
O=Nc1ccc(NO)cc1,"[None, 57.1008089639758, None, None, None, 87.9422488049757, 51.5398242059977, None, None, None, 113.059551548017, 111.687189365022, 82.231916905018, 70.4818108800069, None, None]"
CCC(=O)OCCC(C)C,"[86.714841201007, 93.2936455569836, None, 101.551036488002, 94.3434681140083, 88.0238249749838, 86.5792992569926, 87.1540975009681, None, 100.531334363009, None, None, 91.9231659010194, None, 95.4855344940141, None, 98.0602039210056, None, 94.0566965010189, None, None, None, None, None, None]"
C[C@H](O)c1ccccc1N,"[None, None, None, None, None, None, None, None, 106.475727120018, None, 100.617930605004, None, None, None, 103.783713510001, 109.446354726008, 112.240652303016, 109.892513625023, 111.595573051004, 90.8796184340146, None]"
CCN(C)C(=O)O,"[83.6049065970115, None, 93.7755724690153, 100.309196176999, None, 109.749441572992, None, None, None, None, None, 92.3737173630233, None, None, 109.866158247018]"
CCOC(=O)OCC,"[90.6763055179928, 94.3083276099186, 103.459918865963, None, None, None, None, 101.608139807001, None, None, 96.4669585700331, None, None, None, None, None, None]"
CCC[C@H](C)CO,"[88.4323333340225, 86.542276225979, None, None, None, 95.0726335720221, 99.2863565070131, None, None, 96.3508694050052, None, 96.1055133860183, None, None, 98.9318139220165, None, None, 93.9142519580219, None, 101.941347086016]"
CCOC(C)OCC,"[None, None, 87.2049257300181, 87.5902162559728, None, None, None, None, None, None, None, None, 93.0997452760094, None, None, None, None, None, None, None, None]"
CNCCN(C)CCNC,"[83.0087730469828, 81.4343529660342, 71.9420243230299, 76.1864951990146, 75.5345133480199, None, None, None, None, 91.4167661380495, None, None, 93.5647294450126, 86.0603493140187, None, 89.9716129110242, None, 91.76754366902, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CC(C)=O,"[93.5866922600285, 100.643658473975, None, 86.2115789829935, 78.0156839339621, 87.0900915829514, None, 98.6193144400207, None, None, 90.8425954030367, None, 94.4664598780188, None, None]"
C/C(CC(C)C)=N/O,"[None, 97.0894474980309, 75.1969135060162, 87.6498296110363, None, None, 62.6329283080268, 88.2654159400159, None, None, 86.8874061760351, None, 95.0531807930356, None, None, None, None, None, None, 82.0982574880344]"
C#C[C@H](O)CCC,"[None, None, None, None, 89.686096315996, 88.5867005479895, 131.439917667018, None, 105.173018436025, 98.5841739360025, None, 96.4406031920283, None, 100.233895097011, None, None]"
CCC[C@@H]1CCC(=O)O1,"[89.6038926370252, 89.3277886769732, None, None, None, None, None, None, None, 100.247072786013, None, None, 97.3511187510124, None, 98.5891940079898, None, None, 97.5086235100071, None, 93.8646787470043, None]"
CCOC(=O)CC,"[90.0745243869784, 95.3311672800115, 101.420514616011, None, 93.3206284439868, 86.69162336803, 101.442477431027, None, None, 96.0822955530412, None, 91.8848878519377, None, 100.503096458044, None, None]"
CC[C@H](C#N)C(=O)O,"[None, None, None, None, None, None, 111.069720509012, 101.300660397028, None, None, 98.9129886520283, None, None, 114.419363551044]"
CCCC(=O)OCC,"[89.4739982740321, 84.8323142009802, 93.4348350819838, None, 101.275560036985, 93.5615918999848, 90.036246337968, 100.196244557034, None, None, 97.6742858860168, None, 92.4032102860202, None, 96.0622152650206, None, 101.436202341007, None, None]"
CCOC(=O)CC(=O)O,"[90.7352913640223, 95.79175888599, None, None, 86.6188323239998, 88.0608480059973, None, None, 101.559194105018, None, None, 96.4098552510346, None, None, None, 113.052021440036]"
CCc1ccc(CC)cc1,"[78.4612153239786, 100.873954276928, None, None, None, None, None, None, None, None, 100.144161310023, None, None, 86.7512367230222, None, 110.392638298009, None, None, None, None, None, None, None, None]"
CC[C@H](C)OC(C)=O,"[90.9417418250004, None, None, None, 101.648927892005, 94.1363901439961, None, 100.356259352023, None, None, 98.1976283920153, None, None, 101.719836409004, None, None, 97.2657775270138, None, None]"
CCCN(C)CCC=N,"[88.727890073061, 80.134781826998, 78.218369341021, 77.2087073600376, 78.2899053670188, 70.5238539830078, 91.5246976859554, None, 100.658091181045, None, None, 96.6075205860349, None, 92.1773070460198, None, 92.4000727410281, None, None, 90.8231426240501, None, 86.4669751460265, None, 98.5088728560499, 88.7969160630294]"
CCCOC(=O)CCC,"[90.3826313060209, 88.15246431998, 93.651325687008, 102.098851845011, None, 93.4649555140148, 84.8392167999985, 89.4658406569814, 100.03246470802, None, None, 98.0056106380364, None, 96.271175762028, None, 92.4176429930551, None, 97.705661336009, None, 100.204402174014, None, None]"
CC[C@H](C)CC(=O)O,"[89.1119255809832, None, None, None, 94.8517504040091, None, 111.161964331993, 99.6446641460359, None, None, 97.0574445390047, None, None, 100.08894051802, None, None, 91.8635525460273, None, 112.85059105101]"
CC[C@H](C)CC(C)=O,"[88.9186528089718, None, None, None, 83.3990836449961, 84.4526712559756, None, None, None, None, 96.9595531350379, None, None, 99.8316618280275, None, None, 89.5129038320409, None, 95.0870662790214, None, None]"
CC[C@H](C)CC(C)C,"[88.4467660409861, None, None, None, 85.0883378729759, 86.7713170110071, None, None, None, None, 96.1632442140152, None, None, 99.1457944910113, None, None, 96.4468782820125, None, 94.6528300510119, None, None, None, None, None, None]"
CCCCOC=O,"[89.3403388570129, 88.6770618439753, 88.7881309370159, 95.6480593249961, 102.545638252988, None, 100.348729243935, None, None, 97.0938400610199, None, 98.1499377080287, None, 96.2592530910225, None, 98.131739947039]"
O=Nc1ccc(N=O)cc1,"[None, 52.0650492389914, None, None, None, None, None, None, None, None, 113.454882218018, None, None, None]"
CCCOC(C)OCCC,"[None, None, None, 90.0513065540013, 89.640288158969, None, None, None, None, None, None, None, None, None, None, None, 95.1215792740056, 101.966447446024, None, None, None, None, None, None, None, None, None]"
C[C@H](N)CC1CCCC1,"[None, None, None, 84.7940361520412, None, None, None, None, None, 100.721469590028, None, None, None, 99.0886911720485, None, 98.2528491840186, None, 92.3894050880194, None, None, None, None, None, None, None, None]"
CCCCCC(=O)CC,"[88.5716403320988, 87.5130326489893, 87.9296986250074, 82.8914288639937, 84.3196393479905, None, 84.0385153159869, 84.4576913279986, 100.149808891009, None, None, 96.4782537320403, None, 97.2419321850383, None, 97.6836985210287, None, 89.9546701680313, None, 89.4445053510352, None, 100.381987221029, None, None]"
CCCCCC(=O)OC,"[88.6726692809864, 87.5971188549554, 88.0821833119791, 85.0695126029521, 93.9908080559712, None, 101.291875270979, None, 100.141651273994, None, None, 96.5422596500214, None, 97.2946429410123, None, 97.8801088380322, None, 92.1490691410198, None, 98.1474276719994, None, None]"
NCC(=O)CCC(=O)O,"[85.1937593849951, 79.9302138929794, None, None, 81.9118873150056, 96.7280023139804, None, 113.258471900979, 105.509990768995, None, 74.1508560030176, None, 92.3153590259923, None, 94.704285788989, None, 113.752321484016]"
NCC(=O)OC(=O)CN,"[83.8954432640271, 84.1985301110109, None, None, None, None, None, None, 103.272921184007, None, 78.03513671302, None, None, None, None, None]"
C=CCOC[C@@H]1CO1,"[None, 96.0032294190268, 70.9091445089625, 82.3787540109683, None, None, None, None, 109.689200709001, None, 107.214932722006, 79.9320964200103, None, 93.9029567960147, None, None, 103.576635539989, None]"
C=CCC,"[None, 98.9889172409793, 75.8620730459954, 109.558051327994, None, 105.887123677988, 83.5754136739968, None, 100.396419927993, None, None]"
C[C@@H]1CO[C@H](C)CN1,"[None, None, None, None, None, None, None, None, 100.047524924018, None, None, None, 95.9950718020117, None, None, 100.448503175004, None, None, 91.9721116030029, None, 94.006495781003]"
CC(C)=CCC[C@H](C)C=O,"[98.5107553829738, None, None, 99.7469481129916, 74.5505792360072, None, None, None, None, 87.5632333690052, None, None, None, None, None, 106.269276659039, 83.7988068780214, None, 97.619692603012, None, None, 100.258995457019, None, None, 87.8167470050072]"
CC(C)=CCC/C=C/CO,"[98.1637429059938, None, None, 99.9766164070539, 60.1329324519894, 101.109270152048, None, 97.5399989600349, 81.1933895100005, 87.4509092580391, None, None, None, None, None, 106.52718285803, None, None, 85.0174293560479, None, 105.878966061026, 108.07336503405, 80.8338268530166, None, 104.152688802033]"
NN1CCN(N)CC1,"[61.0949037490219, None, None, None, None, None, None, None, 74.0234716760182, None, 86.6225973779902, None, None, None, None, None, None, None, None, None]"
CCCCC(=O)CC,"[89.232407309, 87.6755574799713, 83.0024979569987, 84.2838713349738, None, 84.1131888869767, 84.5656228760115, 99.4608040091077, None, None, 97.0223040350221, None, 97.7263691329923, None, 89.9232947180035, None, 89.4457603689964, None, 100.449758193001, None, None]"
CCC[C@H](O)[C@H](C)[C@H](C)O,"[87.8907930669986, 87.2149658739928, None, None, None, None, None, None, None, 99.3001617050139, None, None, 95.5351077049959, None, 97.8700686940219, None, None, 104.022166930006, None, 98.0351035609976, None, None, None, 100.402067509014, None, None, 103.32437692202]"
OCCCC[C@H](O)CO,"[94.6233371279794, None, 87.2934044989731, 87.7483485239659, None, None, None, 97.7803349069988, 102.371190751001, 91.7311481470048, None, 92.8198762620027, None, 91.8403347130145, None, 93.3206284439868, None, None, 103.533337418991, 93.9820229299934, None, 101.044009215998]"
C[C@@H]1CN[C@H](C)CN1,"[None, None, None, None, None, None, None, None, 100.085802973028, None, None, None, 93.8558936210265, None, 97.3504912420139, None, None, None, None, None, None, None]"
C/C=C/CO,"[101.758114458015, None, 97.5632167929941, 81.130011101, 87.0285957009818, None, None, 106.303789654006, 109.168995747995, 80.2935416040074, None, 103.331279521002]"
COC(=O)CCC(=O)O,"[97.4935632940451, 102.382485913008, None, 94.9584269340251, 83.2503640120149, 95.9423610460378, None, None, 98.4693397890427, None, None, 94.0805418430657, None, 93.9042118140115, None, 113.93429909402]"
C=C[C@@H]1CC[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 109.466435013993, None, 106.252961425009, None, 98.6726527049931, None, 95.7666585260177, None, None, None, 95.1309919090175, None]"
CCCOC(=O)CC,"[90.3719636530122, 88.1737996259618, 95.403958324006, 102.226863680973, None, 93.3338061329892, 86.681583223984, 100.161731562015, None, None, 97.9968255120229, None, 96.2718032710265, None, 91.8855153610075, None, 100.477996098001, None, None]"
C=C(C[C@@H]1CO1)C(=O)O,"[None, 101.620062478007, None, None, None, 103.899175165995, None, 110.888997917004, None, 110.78169387799, None, 86.4908204880019, None, None, 102.728870880989, None, 113.009978337]"
C[C@H](O)CO[C@H](C)CO,"[None, None, None, 88.3921727580169, None, None, None, 96.2724307800249, 100.825008575052, None, None, None, 105.437827234034, 95.1466796340492, None, None, 100.394537401033, None, None, 92.8462316400431, None, 103.428543416042]"
CN1CCN(C)CC1,"[83.3062123129809, None, None, None, None, None, None, None, 91.8955555050178, None, None, 91.9903093640282, None, None, None, None, None, None, None, None, None, None]"
C/C(=C\C[C@@H]1CO1)C(=O)O,"[None, None, 97.7928850870028, None, None, None, 102.960421702011, None, None, None, 88.0997535640061, None, None, 106.835917286, 78.5176911340144, None, None, 102.742676079026, None, 112.690576256021]"
CCCCCCC(=O)OC,"[89.2273872370127, 86.9281942610034, 87.8261596399835, 87.9460138589662, 85.0801802559965, 93.9782578760029, None, 101.310073032004, 93.7109390420358, 99.8498595889815, None, None, 97.0568170300063, None, 96.6790566120327, None, 97.1816913210121, None, 97.8863839279807, None, 92.1503241590523, None, 98.1116596590183, None, None]"
C=C=CC,"[None, None, None, None, None, 86.6602479180022, 88.7473428520297, None, None]"
C=CC(=O)OCC(C)C,"[None, 104.197869450026, None, None, 95.9185157039553, 86.6320100130022, 88.9732460920123, None, 110.776046297004, None, 112.010984009025, 96.2887460140194, None, 95.8607848760298, None, None, None, None, None, None]"
C=CC(=O)OCCOCC,"[None, 105.136622914046, None, None, 95.3085769559972, 84.8869074840207, 85.8940594290461, None, 88.466218820044, 110.816834382044, None, None, 99.2116829360233, None, 95.0920863510444, None, 94.5386234130149, None, 101.37470645902, None, None]"
CC[C@@H]1CO1,"[87.6862251330158, None, None, None, None, 100.323001375, None, None, None, None, None, 102.703143012001, None]"
CCN(C)CCN(C)C,"[81.0070193370073, 78.1970340350036, 78.1788362740138, 76.2015554149766, 70.6474732560524, 77.3574269930189, 79.067389017982, None, 99.5135147650103, None, None, 90.5620988799958, None, 91.3584078010185, None, None, 89.6183253440244, None, 90.038756374033, None, 91.3766055620082, None, None, None, None, None]"
CCN(C)CCN(C)CC,"[81.2749656801156, 78.1355381530875, 78.0734147621373, 76.3170170710774, 70.77611260112, None, None, None, None, 99.4250359961624, None, None, 90.8438504211405, None, 91.6702797741585, None, None, 89.8517586921128, None, None, None, None, None, None, None, None, None, None, None]"
O=C1C=CC(=O)C=C1,"[None, None, None, None, None, None, None, None, 111.837164016036, None, None, None]"
CN1CCC(O)CC1,"[82.0775496910154, None, None, None, None, None, None, None, 91.8390796950177, None, None, None, None, None, None, 92.6109157649952, 103.690842178022, None, None, None, None]"
C=CC(=O)OCCC#N,"[None, 106.50459253398, None, None, 95.4704742780164, 81.5215767169923, None, None, 111.021402316027, None, 111.593690524008, 99.5725006110397, None, 93.798790302028, None]"
CCCC(C)C,"[88.4028404110078, 87.3398401649807, 85.6706662250038, 87.2808543190048, None, 100.154828962996, None, None, 96.3552619680119, None, 97.3580213500128, None, 94.9352091009946, None, None, None, None, None, None]"
CNCC(=O)O,"[82.9880652499994, 78.4191722209778, 85.9028445549883, None, 109.463297469001, 93.8119679910304, None, None, 92.8161112080121, 76.3446274670077, None, None]"
CCCC(=N)N,"[89.0385070280259, 83.575413673979, 94.8661831110083, None, 99.0805335549977, 100.510626566025, None, None, 96.045272521992, None, 91.901830595002, None, 95.4296861930124, 102.236903825019, None]"
C#CCO,"[None, 119.468300965013, 82.2858826790066, 131.623150295001, 82.2607823189987, None, 104.184064252007]"
C/C=N/O,"[101.793254961997, None, 62.9761757309984, 87.1164469609918, None, None, 104.495308716006, 82.632267647006]"
CC(C)(C)C[C@]1(C)CO1,"[83.9092484619922, None, None, 81.3251663999888, None, None, None, None, None, 98.7096757360066, None, None, None, None, None, None, None, None, 96.0082494910141, None, 97.9052091980045, None, None, 102.568228577003, None]"
CC(C)(C)CC(C)(C)N,"[80.6198462839861, None, None, 80.1893751100028, 75.178088236028, 76.1921427799647, None, 80.8237867090062, 98.5126379100047, None, None, None, None, None, None, None, None, 96.5253169069928, None, None, None, None, None, None, None, 97.893286526999, None]"
N#CCC(N)=O,"[None, None, 80.3606850669984, 106.016390532, None, 94.1470577970048, None, 116.512733575002, None]"
CC(=O)OOC(C)(C)C,"[None, None, 77.1597616580185, 41.1294498959571, None, None, None, None, 97.5763944820143, None, None, 100.767277747019, None, None, None, None, None, None, None, None]"
C#C[C@](C)(O)CC(C)C,"[None, None, None, None, None, 86.7518642320206, 85.4171525890018, None, 131.267352692025, 101.933189469036, None, None, 106.257981497032, 97.8738337480124, None, 92.9315728640417, None, None, None, None, None, None]"
CCC#N,"[84.2882638979984, None, None, 101.76313453002, None, None, 91.4550441869885, None]"
CCCC(C)=O,"[89.2870005920049, 82.7834973160165, 83.7272708520236, 85.3744819770382, None, 100.069487739033, None, None, 97.4502651730474, None, 90.1705332640213, None, 95.0023525640212, None, None]"
N#CCc1ccc[nH]1,"[None, None, 102.363033133986, None, None, None, None, None, 76.5642556170239, None, 117.826109912003, 117.833012511022, 118.418478408006, 93.606145039015]"
C[C@H](O)[C@H](N)CO,"[None, None, None, None, None, 96.2994136669924, 100.302293578016, None, None, None, 102.887630658017, None, 101.737406660996, None, 90.9379767710099, None, 102.555050888]"
OC[C@H]1CCCC[C@H]1CO,"[97.1961240280113, None, None, None, None, None, None, None, 97.1961240280113, None, 103.590440738026, 91.2793416670398, None, None, 97.8562634960211, None, 97.9830203140221, None, 97.5644718110087, None, 98.1700179960137, None, None, 91.2598888880176, None, 103.757358132032]"
CCCN,"[89.3767343789923, 80.8652023029909, 86.6502077740097, 100.060075104004, None, None, 97.2224794059983, None, 90.3964365040039, None, 99.0648458300016, None]"
C#CCC,"[None, 124.322083080011, 79.57818134403, 131.562909431028, 87.7646637580317, None, 101.284972672032, None, None]"
C[C@H](O)CC(C)(C)O,"[None, None, None, 86.5090182489917, 83.5584709309861, None, 97.323508354975, 101.503345804016, None, None, None, 104.169004035992, 99.0579432310191, None, None, None, None, None, None, None, 105.046889126987]"
C[C@H](O)CC=O,"[None, None, None, 83.6588723710893, None, 100.976865753097, None, None, None, 104.395534785097, 89.1470660850728, None, 87.6410444850941]"
COc1ccc(O)cc1O,"[55.5176037570493, 102.81546712302, None, None, None, 112.192961619029, None, None, 116.21905936303, None, 96.5642224650729, None, None, 110.909705714023, 112.68304614804, 84.0579680950448, 114.220443198047, 86.0151686660257]"
COc1ccc(CN)cc1,"[67.9454195019902, 101.869183550948, None, None, None, 94.7965296120058, 75.2835097480115, None, None, None, 96.5209243440039, None, None, 112.991153067047, 110.026173042042, 79.5455508760232, None, 99.163992252001, None, None, None]"
C=CC#N,"[None, None, None, 111.610005757967, None, 104.906327110967]"
C=CC(=O)NC(C)(C)C,"[None, None, None, None, None, None, None, None, 109.372308664017, None, 108.331271233006, 108.10976055603, None, None, None, None, None, None, None, None, None]"
NCCC(=O)O,"[86.7863772270404, 78.4329774190143, 95.015530252988, None, 111.502074210026, 99.5612054489612, None, 90.9097388660455, None, 92.822386298032, None, 112.11577801201]"
CC(C)CCN,"[87.0210655930186, None, 85.459823201001, 80.5909808699876, 85.4654707820046, None, None, None, 94.67479286601, None, None, None, 97.2350295860023, None, 89.9119995559964, None, 98.1819406670014, None]"
C#C[C@H](O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 131.503923585034, None, 105.35876110002, 111.219695160061, 111.084780725045, 111.288721150029, None, None]"
O=CC=O,"[None, 71.4098966910001, None, None, None]"
C/C=C/C,"[101.491423132975, None, None, 86.6665230079864, None, None, 107.21430521299, None, None, None, None]"
COC[C@H](C)O,"[84.9132628619899, 88.2258828730087, None, None, None, 95.7239879140184, None, None, 95.7879938319995, None, None, 102.058691269005, None, None, 105.627334952019]"
C=CCO,"[None, 96.7549852009836, 81.1896244559922, 109.534205986, None, 107.527432203984, 80.042538003999, None, 103.39654045698]"
CC(C)=CC(C)(C)C,"[None, None, None, 91.9463837340678, 71.8510355180813, None, None, 87.4427516410597, None, None, None, None, None, 104.563079688067, 98.5527984860817, None, None, None, None, None, None, None, None]"
COC(C)(C)CC(C)=O,"[83.8540276699889, 84.9352256770057, 83.7040530190109, None, 77.7590327530037, 83.0702689289702, 84.8856524660239, None, 94.9408566819981, None, None, None, None, None, None, None, None, 91.5510530639958, None, 94.2600094170406, None, None]"
CC(C)=CC=O,"[None, None, None, 97.5927097160088, None, None, None, None, None, None, None, None, 86.6244799050212]"
COC=O,"[94.6145520020016, 101.34395851799, None, 98.5327181979897, None, None, 98.6393947280057]"
O=C(O)CN1CCCC1,"[None, 111.470071251, None, 73.9575832310062, None, None, None, None, None, None, 86.800809934004, None, 90.5257033580164, None, 96.1632442140152, None, None, None, None, None]"
CC(=O)O[C@H](C)CC(C)C,"[94.1363901439604, None, 101.909971635952, None, None, None, 87.4835397259924, 87.7539961049517, None, 97.2795827250146, None, None, None, None, None, None, 98.7372861319012, None, 94.7588790720296, None, None, None, None, None, None]"
O=C1CCCC(=O)O1,"[None, None, None, None, None, None, None, None, 91.8328046049979, None, None, None, None, None]"
C=Cc1cccc(C=C)c1,"[None, 114.027170426, None, None, None, None, None, None, None, None, 108.88285164404, None, 101.735524134036, None, 110.865152575029, None, None, None, None, 109.412469240022]"
CC(=O)OC(C)C,"[94.1746681931134, None, 101.957034811083, 94.8128448460717, 88.857156927127, None, 97.2651500181224, None, None, 97.0831724080111, None, None, None, None, None, None]"
CC(=O)CC(C)C,"[84.663514280014, None, 83.9895696140034, 81.3766221380016, 88.1963899500118, None, 95.1115391300309, None, None, 90.5062505790298, None, 96.2975311400328, None, None, None, None, None, None]"
C=C(C)O,"[None, None, 110.83001207101, 112.09444270601, None, 90.601631947003, None, None, None]"
CCCCC(=O)OOC,"[89.4332101889924, 88.0978710369752, 85.5056313579924, None, None, 79.0441711849693, 39.9942861150052, None, 99.4677066080189, None, None, 97.1346281459882, None, 97.9654500619951, None, 92.2745709409883, None, 98.3407004440108, None, None]"
C=C1C=CC(=O)O1,"[None, None, None, None, None, None, None, 113.801894695033, None, 116.252944849052, 118.458638984012]"
O=C1C=CN=CC1,"[None, None, None, None, None, None, None, None, 107.307176545023, 101.173276070029, 74.5279889120286, None]"
Nc1cc(N)cc(N)c1,"[105.522540948999, None, None, None, None, None, None, None, None, 93.2283846210057, None, 113.675137876997, None, None, None, None, None, None]"
Nc1cccc(N)c1,"[105.675025636042, None, None, None, None, None, None, None, 92.9968338000196, None, 112.878201447011, 110.405815987011, None, None, None, 112.689948747023]"
C=C[C@H](O)CO,"[None, None, None, None, 98.0438886869754, 109.308302746, None, 107.706272269014, None, 105.64114015002, 93.6820736280017, None, 103.322494395024]"
O=C1C=CC(=O)O1,"[None, None, None, None, None, None, None, 117.747043778025, None]"
NC1=N[C@H](O)C=CN1,"[105.257732151025, None, None, None, None, None, None, None, 98.6375122010105, None, None, 104.457030667014, 113.290474860005, 110.171755130031, 86.6150672700093]"
O=c1ccocc1,"[None, None, None, None, None, None, None, 115.230105179101, 111.468188724076, None, None]"
C=COC(C)=O,"[None, 105.741541589981, 78.3827766989983, 96.4067177060069, None, 113.226468942024, None, 111.567962655002, 97.005988800992, None, None]"
CCCCC(C)=O,"[89.217347093038, 87.6046489630077, 83.0746614920305, 83.6532247899965, 85.3889146840017, None, 99.4438612660435, None, None, 96.9984586930467, None, 97.7244866060328, None, 89.9264322630313, None, 95.0111376900347, None, None]"
CC(C)CC(=O)CC(C)C,"[87.8449849100073, None, 81.0402773139947, 83.4047312259462, None, None, None, None, None, None, None, None, 94.5656063000181, None, None, None, 90.2201064750032, None, None, None, None, None, None, None, None, None, None]"
Cc1cccc(N)c1,"[102.304047288027, None, None, None, None, 105.683183253021, None, None, 89.9465125510162, None, None, 112.048007040003, 110.516257571018, 112.024789207026, 92.5224369960045, None, 111.719819833011]"
C[C@@H]1CCC(=O)O1,"[None, None, None, None, None, None, None, 101.76627207503, None, None, None, 97.6046323870143, None, 93.9738653130497, None]"
C[C@H]1CNC[C@@H](C)N1,"[None, None, None, None, None, None, None, None, 100.701389302007, None, None, None, 91.7311481470048, None, 99.6252113670136, 91.4450040429069, None, None, 101.280580109008, None, None, 93.958177588018]"
Cc1cc(N)cc(N)c1,"[102.004725494998, None, None, 105.486145427019, None, None, None, None, None, 90.1153124720181, None, None, 112.762112282019, 92.7445751820144, None, 112.947854946014, None, None, None]"
Cc1cccc(O)c1,"[102.602741572022, None, None, None, None, 112.70124390903, None, None, 89.8806241060399, None, None, 112.031691806044, 110.742788320017, 112.008473973031, 88.3520121820469, 111.748057738047]"
C[C@H]1CCC[C@@H](C)N1,"[None, None, None, None, None, None, None, None, 100.744687423005, None, None, None, 99.0899461900096, None, 97.3962993990053, None, 99.0504131230024, None, None, 100.737784824023, None, None, 94.8668106200067]"
CC1CCCCC1,"[88.6532165019999, None, None, None, None, None, None, 100.392027365004, None, None, 95.5018497280086, None, None, None, None, 97.4810131140054, None, None, None, None, None]"
Cc1ccncc1,"[102.971716863983, None, None, None, None, None, None, 90.7873746109621, None, None, 112.116405521008, 105.874573498002, None, None]"
CC(C)OC(C)C,"[84.9383632219978, None, 85.6731762609974, None, None, None, None, None, None, 92.0875732590324, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)O[C@H](C)CO,"[None, None, 98.7234809340074, None, None, None, None, None, None, None, None, None, 94.034733686003, None, 105.437199725, None, None, None, None, None, None, None]"
C[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, 100.910977308049, None, None, None, 98.8822407110346, None, 98.5302081620317, None, 90.5677464610172, None, 94.3001699930463, 92.3235166430431, None]"
C[C@H](N)CN(C)C,"[None, None, None, 80.8306893080958, 79.0052656270675, None, 100.71519450008, None, None, None, 100.193107012078, None, 94.8423377691042, None, 92.4546660240686, None, None, None, None, None]"
C[C@@H]1COC(=O)O1,"[None, None, None, None, None, None, None, 102.398801147002, None, None, None, 96.1406538900009, None]"
C[C@@H]1CCN[C@H](C)C1,"[None, None, None, None, None, None, None, None, 100.472348517015, None, None, None, 99.1420294370208, None, 90.5809241500196, None, 94.7118158970057, None, 100.826263593013, None, None, 99.2963966510234, None]"
CC(C)CC(C)C,"[86.9350968600573, None, 85.7666751020111, None, None, None, None, None, None, 94.7080508430509, None, None, None, 97.845595843048, None, None, None, None, None, None, None, None]"
CC(C)NC(C)C,"[80.7453480840259, None, 81.8315661629944, None, None, None, None, None, None, 88.5565801160298, None, None, None, 93.5973599130372, None, None, None, None, None, None, None]"
C[C@H](O)CN(C)C,"[None, None, None, 82.8167552930039, 79.1502202059869, None, 101.450635048042, None, None, None, None, 94.0999946220523, None, 92.3617946920178, None, None, None, None, None]"
NC(=O)CC(N)=O,"[104.357884244943, None, None, None, None, None, None, None, 92.3530095660043, None, None, None]"
CC[C@H](C(=O)O)C(C)C,"[88.7900134640112, None, None, None, 110.519395115974, None, 87.5845686749871, None, 100.014266946994, None, None, 97.2601299459924, None, None, 112.248809919995, 94.1809432829906, None, None, None, None, None, None]"
CC[C@H](CC(C)C)C(=O)O,"[90.4704825660131, None, None, 86.3929290839994, 87.8023142980437, None, None, None, 110.804284202004, 100.462935882039, None, None, 97.840575771025, None, None, 98.4003137990386, None, 95.3280297350194, None, None, None, None, None, None, None]"
CC(C)CC(O)CC(C)C,"[None, None, None, 84.9722487079836, 94.9854098210283, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.6259759810285, 103.61303106204, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](C)O,"[86.3847714669843, None, 86.6558553550133, None, None, None, None, None, None, 93.8916616340075, None, None, None, 97.9918054400356, None, None, 100.958040483002, None, None, 103.966946138002]"
C[C@@H]1CC=CC(=O)O1,"[None, None, None, None, None, None, None, None, 101.996567878019, None, None, None, 84.1596245530378, None, 109.308930255034, 113.604229360033]"
CC(C)C[C@H](C)N,"[86.9551771480066, None, 86.4280695880177, None, None, None, None, None, None, 94.1558429230183, None, None, None, 98.2748119990345, None, None, 100.834421210028, None, None, 99.1451669820129, None]"
C[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, 100.893407056058, None, None, None, 96.4876663670522, None, 93.9060943410424, None, 108.191964235036]"
CC1=CC(=O)N=N1,"[113.975087179024, None, None, None, None, None, None, 83.1568651710013, None, None, 119.922617481025]"
Cc1cc(C)cc(N)c1,"[102.16976036201, None, None, None, None, None, 105.589684412043, None, None, 89.8762315430153, None, None, 111.979608559033, None, None, None, None, 92.29025866602, None, None]"
CN1CN(C)CN(C)C1,"[84.0052573389995, None, None, None, None, None, None, None, None, 91.7229905300254, None, None, 87.3869033400224, None, None, None, None, None, None, None, None, None, None, None]"
C=COCC,"[None, 101.868556042021, 67.8563132240011, 90.4171443010229, 115.74968263102, None, 108.396532169037, None, None, 101.470715336027, None, None]"
NCCNC(=O)O,"[None, None, None, 106.475727120018, None, 112.949737472973, 105.931049308002, None, 89.9132545739932, None, 91.656474576015, None, 110.863897556996, 112.754582174002]"
NCCCN,"[86.2912726260064, 80.9662312520033, None, None, 97.7797073980004, None, 90.1466879219924, None, 97.7414293490078, None, None, None, None, None]"
C=CCCC,"[None, 99.3390672630227, 74.238707262992, 89.6032651280089, 109.532950968021, None, 105.608509682013, 84.1382892470025, None, 97.3435886430135, None, 100.048779942014, None, None]"
C=COCC(C)C,"[None, 101.521543565041, 68.4267189049878, 87.3448602370215, 89.138280958988, None, 115.683794186026, None, 108.343821413045, 96.9476304640323, None, 96.0760204630214, None, None, None, None, None, None]"
CCNCCCCNCC,"[82.0894723619853, 81.8880419731015, 83.7097006000323, 81.407370079031, 88.6682767180332, None, None, None, None, 100.26464303804, None, None, 90.1090373820696, None, 92.7270049300231, 91.399823395021, None, 96.2391728030375, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCC(C)=O,"[None, 99.3196144840005, 69.6892670130104, 84.0240826090233, 85.819385857985, None, 109.686690672972, None, 105.774799567039, None, None, 90.383258815055, None, 95.0531807930356, None, None]"
C[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, 100.549532124034, None, None, None, 98.1831956850161, None, 97.1038802050302, None, 98.0489087590341, None, 89.7745750850223, None, 98.2566142379734]"
CCCCC(=O)O,"[89.4093648470526, 87.9660941470939, 85.3976998100866, 95.0770261350824, None, 112.069342346092, 99.6032485521048, None, None, 97.0925850430944, None, 98.032593525111, None, 92.2005248791039, None, 113.004958265119]"
COCCN,"[85.3192611849992, 86.8974463199919, 80.2213780689755, 88.6877294969841, 95.3619152209873, None, None, 94.4193967029949, None, 90.7490965620052, None, 100.543884542995, None]"
COCCO,"[85.2270173620181, 87.6316318500109, 85.4253102059812, 97.6416554179922, 95.7252429320153, None, None, 95.6474318160334, None, 94.1037596760071, None, 104.694229069021]"
CCN=C=O,"[83.5873363450202, 92.9817735840219, None, None, 101.676538288007, None, None, None, None]"
COCOC,"[84.2405732140118, 89.1125530899816, None, None, 95.9197707220235, None, None, 95.7635209810256, None, None, None, None]"
O[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, 101.673400743015, None, 97.9723526610134, None, 97.5650993200071, None, 90.7315263099961, None, 93.9933180920006, 91.435591408002, None]"
C=CCCCN,"[None, 99.1564621440022, 74.5160662409873, 81.3690920300028, 86.4563074929999, 109.583151688002, None, 105.695733432989, 83.9111309889875, None, 97.5650993199893, None, 90.1648856829999, None, 97.7721772900015, None]"
NNCCO,"[66.5868625169959, 69.422575688006, 80.9091279330048, 96.8114610109837, 78.5522041289986, None, 77.9654832139818, 91.7098128410231, None, 92.6937469530357, None, 101.702266157013]"
CCNCC,"[82.2162291800041, 82.6291301019782, None, None, 100.286605853002, None, None, 90.2188514570064, None, 93.0733898979868, None, None, None, None, None]"
C#CCC=C,"[None, 109.98350242999, 88.3664448889927, None, 131.620640258989, 77.3950775329951, None, 106.633231878994, 109.844822941001, None]"
C=COC=C,"[None, 79.0749191259986, None, None, 113.621799612007, None, 107.839931685998, None, None, None]"
C/C=C/CC,"[101.367176351003, None, 99.3823653839847, 75.3876762419982, 86.741196578994, None, None, 107.058682981008, 106.685942635004, 83.4837973599963, None, 100.308568668, None, None]"
C1CCOC1,"[None, None, None, None, None, 96.4857838399856, None, None, None, 92.1346364339849, None, None, None]"
c1cc[nH]c1,"[None, None, None, None, None, 117.584518947007, None, 118.026912792014, 96.0634702829996, None]"
CCCCOC(=O)CCC,"[89.0441546090116, 88.5641102240108, 88.3074590430167, 93.4411101720393, 102.472219700031, None, 93.4398551540425, 84.868709723031, 89.5116488140441, None, None, None, 96.8390714070924, None, 98.2013934460771, None, 96.0295847970673, None, 92.4214080470456, None, 97.7094263900351, None, 100.190596976013, None, None]"
CCCC#N,"[91.1507023220257, 82.8456207069845, None, None, 100.555807214, None, None, 98.3413279529914, None, 92.0122721789906, None]"
CN1CCNCC1,"[76.8378495410109, None, None, None, None, None, None, 87.8788703960287, None, None, 87.0957391640084, None, 87.4182787900145, None, 91.574898406007, None, None, None, None]"
CN1CCOCC1,"[77.5293644589771, None, None, None, None, None, None, 89.0052490510385, None, None, 88.0031171779647, None, 91.7537384710191, None, None, None, None, None]"
C1=CCNC1,"[None, None, None, None, None, 113.378326120015, None, 75.1749506910003, None, 89.9232947180035, None, None]"
CCC#C[C@H](C)O,"[None, 123.943695152967, None, None, None, None, 101.87294860501, None, None, 87.3009346070254, None, None, 102.003470477037, None, None, 105.189333670019]"
CC(C)OCCO,"[86.1042749439434, None, 86.5535713880218, 88.2999289350358, 84.9377357129994, 97.9535273910252, None, None, None, 93.5822996970395, None, None, None, 95.1887227370144, None, 93.9481374440433, None, 106.347087775021]"
CCCOC(C)=O,"[90.3694536169828, 88.2365505259818, 94.3196227719971, 101.706658719966, 94.7199735139851, None, 100.16361408901, None, None, 98.020043345, None, 96.3590270219132, None, 97.2375396220138, None, None]"
CCON=O,"[None, 60.9524592059892, 38.7467982229802, None, 101.224731808042, None, None, None, None]"
C[C@@H]1CNCCN1,"[None, None, None, None, None, None, None, 101.21971173609, None, None, None, 90.000478325094, None, 92.50047418106, 90.0381288650703, None, 89.8661913990763, None, 92.4985916541004]"
CNCCN,"[82.3812640469977, 84.1658996429863, 75.0670191430053, 87.8041968250211, 92.9911862189982, None, None, 92.7558703439859, 88.7360476899691, None, 90.4196543369988, None, 100.693231684992, None]"
CC(C)NCCO,"[82.2883927149825, None, 82.1892462929831, 85.7384371969753, 80.4228084579842, 97.7094263899995, None, None, None, 90.3575309460129, None, None, None, 93.6193227280174, 90.5351159929926, None, 92.6309960530158, None, 104.580649939951]"
C=NCC#N,"[None, 63.9971328740068, None, None, 97.5512941219885, None, 81.5529521670023, None]"
N#CCC#N,"[None, None, None, None, 87.8173745140056, None]"
CCCNN(C)C,"[89.2085619670246, 80.4968545199756, 64.4332516290114, 62.0104393799933, 63.5923895689942, None, 100.104000734018, None, None, 97.1452957989256, None, 90.7616467420271, None, 78.4392525089984, 92.8292888970145, None, None, None, None, None]"
CCOC=O,"[90.494955416987, 95.7465782379614, 101.327015774997, None, 101.527191145991, None, None, 98.902948508018, None, 98.1047570600001]"
CCCCC,"[89.1671463729864, 87.5588408059807, None, None, 100.092078062994, None, None, 97.0160289450023, None, 97.3291559359965, None, None, None, None, None, None]"
N#CC[C@H](O)[C@H](O)CC#N,"[None, None, None, None, None, None, None, None, None, 94.5436434850023, None, None, 109.143895388023, None, 109.209783832999, 94.5875691149984, None]"
C/C=C/C=C/C(=O)O,"[103.878467369012, None, 118.647519192998, None, 108.688951362994, None, None, 80.6574968240337, None, None, None, 108.949995107013, 109.34658079501, 112.310933311017, 112.767132354006]"
C1OCOCO1,"[None, None, None, None, None, None, 94.8906559619822, None, None, None, None, None]"
CCCCNC,"[89.1859716430102, 87.5318579190131, 80.5796857079983, 82.7753396989836, 82.385029101006, 100.188714449, None, None, 97.034226705992, None, 97.4063395429978, None, 90.1837109529881, None, 92.9221602289941, 91.346485130013, None, None]"
C1COCCN1,"[None, None, None, None, None, None, 90.8996987220352, None, 94.8530054219703, None, None, None, None, None, 93.1518285230206]"
CCCCCC(C)=O,"[88.5333622831241, 87.4766371270812, 87.8374548020976, 82.9422570930794, 83.6676574970671, 85.2929058071014, None, None, None, None, 96.455663408133, None, 97.2224794061231, None, 97.6554606161, None, 89.8605438181263, None, 94.8818708361114, None, None]"
CCCCCN,"[89.2863730830243, 87.3981985020117, 87.8581625990097, 80.9549360899961, 86.5215684290135, 100.136003693026, None, None, 97.0800348630191, None, 97.2381671310122, None, 97.4088495790271, None, 90.40020155803, None, 98.3162275930191, None]"
O=C(O)Cc1ccc[nH]1,"[None, 112.896399208001, 82.0210738810153, 106.562950871011, None, None, None, None, None, None, 74.3993495670323, None, None, None, None, None]"
CCCN=C=O,"[91.2310234740191, 82.3116105479952, 93.6795635920437, None, None, 100.440973067023, None, None, None, None, 91.1375246330055, None]"
COCCOC,"[83.9098759710263, 85.431585296001, 82.6121873589854, None, None, 95.4729843140101, None, None, 94.8875184170258, None, None, None, None, None, None]"
O/C=C/CCO,"[109.262494589009, None, 101.276187546019, 71.8284451940313, 95.6104087850198, 81.0816929080328, 107.846206776017, 106.811444435026, 84.2236304710189, None, 91.8899079240321, None, 103.783086001039]"
C[C@H](CO)N[C@H](C)CO,"[None, None, 96.9940661299864, None, None, None, None, None, 101.006986185021, None, None, None, 92.9704784220148, None, 105.028691366033, None, None, None, None, None, None, None, None]"
CC(C)OCCCO,"[86.1776934970078, None, 86.7236263270205, 87.5644883870021, 87.9096183369868, 89.3221410960231, 97.5619617750151, None, None, None, 93.5879472780253, None, None, None, 93.6764260470159, None, None, None, 92.1202037270213, None, 105.996310244015]"
C1=CCCCC1,"[None, None, None, None, None, None, 107.751452917007, None, 83.4078687710096, None, 97.3222533369961, None, None, None, None, None]"
CC(C)CCOC=O,"[87.262029048981, None, 86.6922508769927, 88.4724939099925, 94.7871169770296, 101.485775552025, None, None, None, None, 94.3892762710353, None, None, None, 98.0683615380206, None, 95.7377931120192, None, 98.1060120780326]"
CC(C)CCON=O,"[87.2576364859921, None, 86.9896901430265, None, 60.5928965490052, 39.505456603991, None, None, None, None, 93.5000960180331, None, None, None, 97.8255155550274, None, 94.7833519230034, None]"
CC(C)OCCC#N,"[86.402969227974, None, 87.6228467239974, 87.3837657949946, 79.7582764269855, None, None, None, None, None, 93.6751710290191, None, None, None, 94.0516764289959, None, 93.1060203659936, None]"
CCCOC=O,"[90.4736201110052, 88.611173398999, 95.8363120250202, 102.150307582988, None, 100.306686141005, None, None, 97.9773727330363, None, 96.5259444160269, None, 98.1348774920311]"
COCCCC(=O)O,"[86.7769645919929, 84.3773701759517, 84.769563300996, 84.8825149209962, 93.5195487970196, None, 109.429411983015, 97.0486594130269, None, None, 91.942618680006, None, 96.7342774040359, None, 90.5727665330046, None, 112.078754981032]"
CC(C)(O)CCC(C)(C)O,"[84.891300046974, None, 99.1100264779946, 84.908870299001, 91.1042666560181, None, None, None, None, None, None, None, None, None, None, 104.479620991028, 96.1682642860382, None, None, None, None, None, None, None, None, None, None]"
CC(C)(N)C(C)(C)CN,"[80.3832753910127, None, 84.5718979660313, 75.0607440530389, 85.0990055260203, None, 76.7248979210107, 86.463210092036, None, None, None, None, None, None, 99.729377861036, None, None, None, None, None, None, None, 91.0653610980093, None, 97.7972776500273, None]"
CC(C)(C)OOC(C)(C)C,"[86.471367709051, None, None, 67.858195751032, 38.9601512830123, None, None, None, None, 101.980880153059, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCNC,"[83.0884666899956, 82.3919317000421, 72.8788952600188, None, None, 91.4726144390512, None, None, 91.881750307017, 88.6381562860022, None, None, None, None, None, None, None]"
CC#CC(O)O,"[127.300868303016, None, 118.19885025799, None, None, 90.9423693339988, None, None, 84.5675054030067, None, None]"
N#CCCC#N,"[None, None, 73.1273888239978, None, None, 92.5776577880078, None, None, None]"
CCOCCN,"[87.4766371270099, 86.6037721080021, 87.0329882639885, 80.0795610350304, 88.6689042270316, 101.325133248038, None, None, 93.6532082140389, None, 94.3077001010273, None, 90.7277612559699, None, 100.47674108004, None]"
NCCCCN,"[86.5780442390314, 80.8783799920111, 87.8763603599994, None, None, 99.1997602650177, None, 90.7170936030325, None, 95.8331744800281, None, None, None, None, None, None, None]"
CC(=O)CCC(C)=O,"[87.1013867449942, None, 85.8846467939986, 80.4108857870143, None, None, None, 95.208175516001, None, None, 92.482903929033, None, None, None, None, None, None]"
CC(=O)CCC=C(C)C,"[None, None, 84.1489568999934, 68.101669242988, 98.9493841740078, None, 97.7144464619868, None, 95.0305904690213, None, None, 90.1422953590213, None, 83.1606302250274, None, 106.270531677036, 87.3492528000461, None, None, None, None, None]"
CC(=O)OOC(C)=O,"[None, None, None, 43.3075336350225, None, None, None, 97.9001891260172, None, None, None, None, None]"
NC(=O)CCC(N)=O,"[104.520409076032, None, 90.1102923999951, None, None, None, None, 113.873430721031, None, 91.9696015670092, None, None, None, None, None]"
CCC/C=N/O,"[89.881251614967, 74.1809764349416, 100.001089257992, None, 62.6147305469657, 100.438463030994, None, None, 97.4603053169864, None, 83.8828930839874, None, 103.264136057993, 82.406991916004]"
CC(=O)OCC(C)C,"[94.6421623980389, None, 100.493683823032, 94.7576240539971, 87.0053778680226, 88.9418706420201, None, 97.2162043160319, None, None, 96.7273748050534, None, 95.8432146240385, None, None, None, None, None, None]"
NC(=O)N(N)C(N)=O,"[107.281448675981, None, 87.3862758309883, None, None, None, None, 105.489282971976, None, 84.9659736179995, None, None, None]"
CC[C@H](N)CN,"[89.6038926370252, None, None, None, 88.3250292950081, 99.5266924540127, None, None, 97.7640196730043, None, None, 100.373829604014, None, 91.590586131003, None, 98.6575924890311, None]"
CC(=O)CCC(C)C,"[84.7168525450934, None, 82.8864087920777, 82.8531508150904, 85.7139643461085, 87.2607740310912, None, 95.0876937881268, None, None, 89.0247018300964, None, 97.6799334671096, None, 95.0625934281188, None, None, None, None, None, None]"
CCCCC#N,"[89.7093141490087, 89.4739982740143, 83.1424324640199, None, None, 99.4463713020193, None, None, 97.2864853239793, None, 98.6117843320041, None, 91.9106157209976, None]"
C1=CCOCC1,"[None, None, None, None, None, None, 107.977356157007, 109.605114503, 78.5628717820073, None, 94.9791347310442, None, 85.4096224810565, None]"
CCNCCO,"[83.2403238680046, 83.02006820899, 85.6694112070069, 81.2147248159823, 97.6767959220105, 100.481133642993, None, None, 90.96621467601, None, 93.2089318420191, 91.3533877289955, None, 92.5011016899871, None, 104.648420911994]"
CCCCCC,"[89.2367998719889, 87.4816571989615, 87.8468674370025, None, None, 100.138513728984, None, None, 97.0637196289889, None, 97.3071931209984, None, None, None, None, None, None, None, None]"
C=CCCCCCCCC,"[None, 99.270041272983, 74.3773867519808, 88.0338651189584, 87.5776660759688, 87.6353969039657, 87.7527410869905, 87.4760096179758, 89.1935017509556, 109.500320500015, None, 105.626079933987, 83.9770194339994, None, 97.4728554969903, None, 97.1634935599867, None, 97.2049091539891, None, 97.198634064005, None, 97.2582474189971, None, 97.0819173900143, None, 100.109020806005, None, None]"
CCCCC=O,"[89.3277886770089, 87.7282682359809, 82.0411541690003, 84.2895189159952, None, 99.6685094880113, None, None, 97.0448943590364, None, 97.8255155550274, None, 88.7040447310142, None, 88.996463925025]"
CCCCCCCN,"[89.2355448539921, 87.5218177750028, 87.8154919870104, 87.5356229730036, 87.777213938, 80.9976067019954, 86.5171758660424, 100.105883261049, None, None, 97.039246778015, None, 97.2902503780233, None, 97.3260183910401, None, 96.5127667270245, None, 97.4747380240213, None, 90.4334595350353, None, 98.3256402280131, None]"
CCOOC,"[88.3193817140223, 68.6294043120111, 36.0692173199989, 67.064396866003, 101.51966103801, None, None, 94.4193967030306, None, 96.1783044300128, None, None]"
CCCCCCCCC,"[89.2004043500095, 87.434594024009, 87.7000303310166, 87.576411057972, None, None, None, None, 100.139768747034, None, None, 96.9990862020451, None, 97.2494622930193, None, 97.1980065550422, None, 97.1741612130311, None, None, None, None, None, None, None, None, None, None]"
CNC/C=C/CNC,"[84.4783991250534, 69.2374605330097, 92.4214080470456, None, None, None, None, 91.4732419480496, None, None, 94.3830011810155, 77.0279847680302, None, 107.928410455024, None, None, None, None, None, None, None]"
COCCNCCOC,"[88.0897134199958, 86.4864279250487, 79.3604357209912, 86.4644651100328, None, None, None, None, 95.4127434500195, None, None, 94.8956760339339, None, 92.1948772980468, None, 97.460305317022, None, None, None, None, None, None, None]"
CCCCC[C@H](N)C(=O)O,"[89.3698317800454, 88.2654159400159, 87.5306029010163, 88.6764343350126, None, None, None, None, 110.697607672024, 100.218207372015, None, None, 96.4035801610148, None, 96.7349049130343, None, 96.778203034032, None, 97.2130667710399, None, None, 100.47046599002, None, None]"
CN(C)C/C=C/CN(C)C,"[80.8382194159698, None, 66.3145236108988, 92.6171908550507, None, None, None, None, None, 91.656474576015, None, None, None, None, None, 77.6391785340209, None, 107.871934645024, None, None, None, None, None, None, None, None, None]"
CN(C)CC#CCN(C)C,"[80.0707759090169, None, 67.60468211503, 114.967806417086, None, None, None, None, None, 91.7298931290437, None, None, None, None, None, 78.4059945320824, None, None, None, None, None, None, None, None, None]"
COCCCCO,"[84.6503365910116, 88.6042707999808, 87.3329375659803, 91.6533370309873, 88.177564679988, 97.850615914964, 96.8553866409085, None, None, 94.1966310080223, None, 96.8898996359997, None, 97.1848288660042, None, 92.4452533890211, None, 105.183058580035]"
CCCCN=C=O,"[89.4765083100258, 89.4363477339845, 82.4904506130073, 93.4931934190148, None, None, 100.200009611025, None, None, 97.2381671310122, None, 98.6801828130097, None, 90.9505269510496, None]"
C/C=C/CCCCC,"[101.380354040005, None, 99.6565868170058, 73.9067550019919, 88.0495528440258, 87.4371040600027, 89.2656652859874, 86.7160962189682, None, None, 107.04989785503, 106.429291454028, 83.8634403049652, None, 97.4596778080236, None, 97.2431872030352, None, 97.0869374619659, None, None, None, None]"
CCCCCCCCN,"[89.1577337380102, 87.4571843479876, 87.7169730740095, 87.645437047976, 87.5124051400266, 87.7307782719746, 80.9273256940302, 86.5046256860384, 100.08894051802, None, None, 96.9764958780308, None, 97.2080466990169, None, 97.1729061950343, None, 97.2168318250304, None, 96.4412307010267, None, 97.3580213500306, None, 90.3079577350311, None, 98.180058140024, None]"
CN(C)CCCCN(C)C,"[81.443138092012, None, 80.7020499629569, 81.8880419730302, 88.5151645219561, None, None, None, None, 91.3935483050011, None, None, None, None, None, 93.4467577529894, None, 98.5622111210222, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)OCCOC(C)=O,"[95.7848562870074, None, 101.876086150038, 94.4237892660195, 88.1813297340142, None, None, None, None, 97.2946429410479, None, None, 97.1572184700382, None, None, None, None, None, None]"
CCCCCCO,"[89.1796965530261, 87.6535946650268, 86.5203134110701, 87.7941566810286, 85.507513885059, 94.8009221750304, 100.080782901076, None, None, 97.0147739270768, None, 96.9413553740838, None, 95.8137217010772, None, 97.1810638120137, None, 93.2296396390739, None, 103.33880962909]"
CCCCCCN,"[89.2374273809873, 87.5575857879838, 87.642927012018, 87.7376808709928, 80.9812914680009, 86.5247059739877, 100.12094347701, None, None, 97.0555620120095, None, 97.3028005580273, None, 97.1691411410081, None, 97.406967052014, None, 90.3437257480121, None, 98.2867346700043, None]"
CCCCNCCCC,"[89.1514586479904, 87.5469181350108, 80.5909808700233, 82.4076194250025, None, None, None, None, 100.204402174014, None, None, 97.0241865620174, None, 97.4791305870458, None, 90.2470893620421, None, 92.9397304810211, None, None, None, None, None, None, None, None, None]"
N#CCCNCCC#N,"[None, None, 75.3399855580116, None, None, None, None, None, 92.1678944110079, None, 91.9250484280147, None, 92.5989930939896, None, None, None, None]"
CCCOCCC,"[90.2251265470262, 85.4303302780042, 86.6426776660109, None, None, None, 99.9515160470459, None, None, 98.1216998030287, None, 93.7052914610501, None, None, None, None, None, None, None, None]"
C1=CCC/C=C\CC1,"[None, None, None, None, None, None, None, None, 102.322245049017, None, 85.1065356340369, None, 85.1065356340369, None, 102.322245049017, None, None, None, None, None]"
C=COCOC=C,"[None, 97.6341253100112, 67.2614346920049, None, None, None, 112.802900367023, None, 108.924267238006, 95.6160563659342, None, None, None, None]"
C=CCOCCO,"[None, 96.1500665249771, 71.6947857770121, 87.7320332899714, 85.5413993710091, 97.7464494209773, 109.766384316021, None, 107.360514809995, 80.1190941020019, None, 95.715830297039, None, 94.0692466810229, None, 104.809690725015]"
CCNCCNCC,"[82.3323183450142, 83.1185871219909, 82.2149741620251, 72.9014855840331, None, None, None, 100.322373866037, None, None, 90.3073302260327, None, 91.8886529060352, 88.7856209010223, None, None, None, None, None, None, None, None, None]"
C[C@H](N)CCN,"[None, None, None, 81.3176362920078, 85.5922275999878, 100.513764111017, None, None, None, 98.6563374709986, None, 97.632242783016, None, 89.6164428169935, None, 97.908974251995, None]"
CCCC[C@H](O)CN,"[89.1633813189959, 87.6121790709887, 88.8326840760461, None, None, None, 90.6380274690181, 99.7268678250423, None, None, 97.044266850038, None, 97.4107321060402, None, 98.8696905310307, None, None, 105.369428753028, 93.2346597110255, None, 99.1683848150256, None]"
C1CCCNCC1,"[None, None, None, None, None, None, None, 95.8231343360178, None, None, None, 93.3356886600201, None, None, None, 91.9313235180345, None, None, None, None]"
CNCCCNC,"[82.1434381359917, 82.6893709660402, 80.4479088180635, None, None, None, 91.3841356700249, None, None, 92.6912369170421, 90.0312262660164, None, 97.6862085570224, None, None, None, None, None, None, None]"
CCCCCCC=O,"[89.2455849980381, 87.0907190919854, 87.893303103028, 87.9020882290058, 81.9966010300057, 84.3685850500096, None, 100.15545647203, None, None, 97.092585043023, None, 96.8635442580306, None, 97.2626399820217, None, 97.7489594570423, None, 88.7234975100365, None, 88.9958364160266]"
COCCCCCOC,"[85.5972476719751, 85.9787731440106, 86.1971462759586, 88.7404402530293, None, None, None, None, 95.2263732770264, None, None, 93.2967831020113, None, 97.8851289100196, None, 96.9363353020252, None, None, None, None, None, None, None, None]"
CCOCCCC(=O)O,"[89.6107952360434, 88.5088894320076, 84.9603260369424, 85.0751601840448, 85.3111035680198, 93.9588050969807, None, 109.824115144017, 101.685323414056, None, None, 95.1259718370301, None, 92.269550869001, None, 96.767535381059, None, 91.0001001620314, None, 112.457770417038]"
CCOCCCO,"[89.9829080730314, 86.9652172919813, 87.315367313989, 88.5390098640029, 89.2750779209993, 97.4132421419625, 101.418004580017, None, None, 94.2662845070248, None, 94.2913848669971, None, 99.4633140449944, None, 92.1697769380032, None, 106.120557025916]"
N#CCCCCC#N,"[None, None, 83.4116338250358, 91.4813995650647, None, None, None, 92.1578542670333, None, 99.5404976520135, None, None, None, None, None]"
COCCOCCO,"[84.6823395499665, 85.3293013290096, 82.8732311029683, 86.199656311988, 87.082561475006, 85.4340953319947, 97.4791305870102, 95.5834258980166, None, None, 94.6471824700262, None, 94.797784629967, None, 95.8024265390344, None, 94.0987396040198, None, 104.762000041028]"
C[C@H](CCO)NN,"[None, None, 85.1561088450188, 93.9255471199933, None, 63.9143016860019, 99.4796292790245, None, None, None, 96.7926357409956, None, 91.5397579020244, None, 102.007235531028, 76.6320265889955, 76.187122708013, None]"
C/C=C/C=C/CO,"[102.571366121995, None, 116.003196267004, None, 98.1794306310256, 75.7447288630242, 81.6502160620956, None, None, 106.928788618015, 108.234634847035, 100.012384420035, 108.429162637044, 75.21573877604, None, 103.491294316026]"
C=CCCCCCC,"[None, 99.2763163630028, 74.4175473279864, 88.0269625200115, 87.6943827500308, 87.5337404459727, 89.2593901960389, 109.574994070969, None, 105.563329034038, 84.019062537036, None, 97.533723870015, None, 97.1860838840367, None, 97.3128407020376, None, 97.092585043023, None, 100.125963549033, None, None]"
CCCCCCCC,"[89.1746764810031, 87.4665969829639, 87.708187947996, 87.5613508419743, None, None, None, 100.110275824037, None, None, 97.0084988370213, None, 97.2632674910201, None, 97.153453416012, None, None, None, None, None, None, None, None, None, None]"
CCN(C)CCN,"[82.7508668479919, 77.5092841709922, 77.4973614999866, 79.0943719050209, 74.0818300130136, 86.9332143330264, 99.204152827971, None, None, 92.1973873340405, None, 93.1430433970428, None, None, 91.4820270740274, None, 88.2597683590301, None, 100.52694180002, None]"
OCCCCCO,"[96.9369628109879, 87.8493774729962, 88.7843658829898, None, None, None, 103.148674401928, 91.1149343089198, None, 95.6656295770231, None, 94.2003960620485, None, None, None, None, None, None]"
O=CCCCC=O,"[None, 85.342479018012, 83.1028993970305, None, None, None, 89.1144356170125, 88.8195063870437, None, 98.1254648570192, None, None, None, None]"
CCCCCCOCCO,"[None, 87.6981478039856, 87.581431129995, 88.6218410520078, 86.085449673991, 86.488937960971, 88.85715692702, 85.3412239999081, 97.700641263986, 100.131611130019, None, None, 97.0856824440048, None, 97.0078713280229, None, 97.003478765034, None, 98.2490841300281, None, 93.9249196110306, None, 95.5689931910174, None, 94.1238399639921, None, 104.762000041028]"
CCCCCCCOC=O,"[89.2863730830064, None, 88.0049997048886, 87.7747039019707, 88.8665695619606, 88.7360476899691, 95.6957500090184, 102.507360204014, None, 100.124081021967, None, None, 97.0787798450222, None, 97.3222533370139, None, 97.3693165120021, None, 97.3247633730076, None, 98.0978544610175, None, 96.2799608879702, None, 98.1185622579652]"
CCCCCCCCCN,"[89.1796965530261, 87.4182787900145, 87.6912452050031, 87.5858236929839, 87.6611247730078, 87.5048750320099, 87.6994028220181, 80.953681072035, 86.5347461180337, 100.028072144995, None, None, 96.9959486570173, None, 97.2287544960359, None, 97.1879664110319, None, 97.1967515370454, None, 97.2212243880193, None, 96.4211504130418, None, 97.3530012780433, None, 90.4027115940415, None, 98.2045309910336, None]"
COCCCOCCCO,"[86.0371314810059, 85.4027198820025, 87.0122804669695, 89.4018347390003, 86.9501570759836, 88.7322826359786, 88.7297725999849, None, 97.4170071959887, 95.4817694399879, None, None, 91.2649089600049, None, None, None, 94.0962295679191, None, 94.2512242910272, None, 99.5172798190008, None, 92.1653843750143, None, 106.494552389899]"
C=CCCCCC(=O)O,"[None, 98.9136161609911, 74.7626772779711, 88.6839644430293, 85.4177800980359, 95.3016743570146, None, 111.468816233003, 109.519145770038, None, 105.457907522019, 83.5095252290383, None, 97.8066902850392, None, 98.0997369880128, None, 92.4214080470099, None, 112.00910148203]"
C[C@H](N)CCCCCCN,"[None, None, None, 88.2880062640302, 87.0712663130346, 87.9591915480043, 87.7458384880079, 80.9110104600357, 86.4550524750209, 100.824381066018, None, None, None, 98.9368339940395, None, 98.7234809340431, None, 96.6382685270286, None, 97.3592763680274, None, 96.4079727240394, None, 97.5343513790491, None, 90.3286655320501, None, 98.2691644180487, None]"
C[C@H](N)CCCCN,"[None, None, None, 88.0137848310448, 86.963334764986, 81.2279025050204, 86.3395908190271, 100.484898697019, None, None, None, 100.740294860016, None, 97.6648732510406, None, 93.8753464000131, None, 94.4501446440243, None, 90.1360202690371, None, 100.45226822903, None]"
C[C@H](O)CCCCCCO,"[None, None, None, 90.9498994419798, 89.2029143860031, 88.8740996699772, 90.2677971589898, 87.9604465660011, 97.2375396219781, 100.848226407993, None, None, None, 103.04576292601, 97.9987080390182, None, 95.0261979059967, None, 95.3311672800115, None, 95.2433160200193, None, 95.6944949910216, None, 92.1333814160237, None, 104.499701279013]"
CCOC(=O)C(C)(C)N,"[None, None, 99.0253127629944, None, 85.0205669010043, 69.0636405400205, None, 79.224893777048, 101.503345804052, None, None, 96.1682642860382, None, None, None, None, None, None, None, 101.329525811027, None]"
CCNCC#CCNCC,"[None, 81.7801104249816, 70.1404459839771, 114.801516532006, None, None, None, None, None, 100.21820737205, None, None, 90.226381565023, None, 92.9654583499918, 78.1575009679964, None, None, None, None, None, None, None, None, None]"
CCNC/C=C/CNCC,"[82.3693413759921, 84.5838206370012, 69.1088211880135, 92.4653336770417, None, None, None, None, None, 100.388262311013, None, None, 90.3399606940216, None, 93.9562950610227, 77.0756754520168, None, 107.928410455024, None, None, None, None, None, None, None, None, None]"
COCCc1ccccn1,"[84.4332184769891, 86.3747313230097, 77.1409363879947, 99.6070136059883, None, None, None, None, None, None, 95.2715539250193, None, None, 94.0686191719888, None, 88.5471674810179, None, 112.611510121971, 110.262116426017, 112.414472296005, 105.702636032008]"
CNC(=O)c1cccnc1,"[None, 98.073381610008, None, 100.735902296992, None, None, None, None, None, None, 92.5299671040212, None, None, None, 108.389629570037, 112.401294607038, 106.244803808066, 102.197998267046]"
CC(=O)C(C)(C)O,"[86.2667997750325, None, 80.0387729499907, None, None, 88.3269118220033, 94.653457560046, None, None, None, None, None, None, None, None, 105.371311280024]"
C=CC(C)(C)O,"[None, 94.4206517209918, 70.5640145590134, None, 82.2425845579911, 108.554036928049, None, 107.243798136005, None, None, None, None, None, None, 104.810318234013]"
CC(N)(CO)CO,"[83.4687371439986, 91.1877253530214, 82.5726542920138, None, None, None, 102.311577395973, None, None, 102.560070960023, None, None, None, None, None, None, None]"
C#CC(C)(C)O,"[None, 117.267626901987, 73.6425737129811, None, 83.707190564003, 131.35206640699, None, None, None, None, None, None, None]"
CCC(N)(CO)CO,"[90.0375013559648, 80.3644501210245, 89.8122256250342, 81.8133684020047, None, None, None, None, None, None, 97.3354310260163, None, 102.035473436028, None, None, None, None, None, None, None]"
CCC(C)(CC)C(O)O,"[None, 84.6346488660156, 86.3684562330255, None, None, 85.4253102060168, None, None, None, None, None, None, None, 98.7761916900884, None, None, None, None, None, None, None, 94.3020525200415, None, None]"
C=C(C)C,"[None, 98.6676326330058, None, 110.598461250006, None, 88.9424981510007, None, None, None, None, None]"
C=C(C)OC,"[None, 103.193855049992, 100.84885391701, None, 117.804774606004, None, 91.537247865995, None, None, 97.408222069993, None, None]"
C[C@@H]1C[C@H](O)CC(C)(C)C1,"[None, None, None, None, None, None, 85.4303302780042, None, None, None, 100.520666710036, None, None, None, 97.8386932440298, None, None, 103.362027462032, 97.9892954040419, None, None, None, None, None, None, None, 97.9158768510133, None]"
CC[C@H](C)C(=O)O,"[90.3380781670977, None, None, None, None, 110.878957773101, 100.1560839811, None, None, 98.1110321501269, None, None, 100.411480144097, None, None, 112.797880295107]"
Cc1cc(N)c(C)nn1,"[101.53221121805, None, None, 108.604865157028, None, 101.158215853996, None, None, None, 92.0172922510315, None, None, 111.455011035038, None, None, 91.8215094430264, None, None]"
NC1C(=O)NC(=O)NC1=O,"[78.6469579880447, None, None, None, None, None, None, None, None, None, 103.099728700016, None, 63.2340819300071, None, None]"
CC1(C)CN(O)CCN1O,"[83.6469497000481, None, None, None, 68.2227784800033, None, None, None, 68.8458949170352, None, None, None, None, None, None, None, 94.2079261700295, None, 70.9731504270506, 93.6914862630492, None, 92.3046913730193, None, 70.9819355530284]"
Cc1occc(=O)c1O,"[117.346693036001, None, None, None, None, None, None, 119.342171656028, None, 86.2272667080253, None, None, 111.502074210026, 115.79925584202, 91.1889803710182]"
Nc1ncnc(N)c1N,"[107.346082103032, None, None, None, None, None, None, 105.713303685016, None, 89.2198571290317, None, 107.197362470015, None, None, 81.6458234990353, None]"
CC(=O)[C@@H]1C=CC=C[C@@H]1O,"[86.6483252469966, None, None, None, None, None, None, None, None, None, 95.7917588860257, None, None, None, 110.023663006013, 110.310434619038, 109.637744971024, 110.279686678044, None, 106.511495133034]"
Cc1cc(C)c(N)cn1,"[100.015521964991, None, None, 104.156453856023, None, None, None, None, None, 89.6315030330268, None, None, None, 90.2132038760206, None, None, None, None, 105.002335988028]"
c1ccc2cnccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.017637262036, 111.38724006303, 111.822103800038, 104.849851301021, 107.43142332703, 112.468438070011, 111.913092605022]"
O=C1CCCC1,"[None, None, None, None, None, None, 90.1642581740372, None, 97.0637196290246, None, None, None, None, None]"
c1ccc2[nH]ccc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.384102518003, 111.247305556027, 111.922505239999, 94.2744421240042, 117.200483439014, 118.136726867004, 111.437440783011]"
c1ncc2[nH]cnc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.632853716021, 104.593200119991, 105.037476492011, 114.342807453023]"
C[C@@H]1CN(C)CCN1C,"[None, None, None, 83.5126627739947, None, None, None, 81.6169580850012, None, 99.9383383580078, None, None, None, 91.6985176790159, None, 91.8547674200138, None, None, 91.9978394720449, None, 91.9928194000219, None, 91.9313235180345, None, None]"
NCC(=O)NC1CC1,"[85.9411226039987, 82.2714499719896, None, None, 107.53621732998, None, None, None, 98.6500623810145, None, 85.0475497880075, None, 100.756610094011, 100.499331404018, None, None, None, None]"
CC1(C)CCCNC1,"[87.8336897480001, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7037788090137, None, 98.0884418260056, None, 90.4114967200194, None, 94.320877789994, 91.1174443450205, None]"
COc1cc(C)ccc1N,"[56.5071854500121, 102.465944609975, None, None, 102.890768202973, None, None, None, 107.611518410004, None, 96.3916574899022, None, None, 110.400795914988, 87.8807529229883, None, None, 111.493916593011, 111.729232467987, None, None]"
CC(C)N(CCN)C(C)C,"[80.2194955419981, None, 73.195159796005, 75.8168923980203, 73.7975684360179, 87.5676259320298, None, None, None, None, None, None, 92.7069246420381, None, None, None, 93.6011249670277, None, 88.6689042270673, None, 100.056937559029, None, None, None, None, None, None, None, None]"
CC(C)N(CCO)CCO,"[78.5377714219637, None, 75.6286396980319, 79.1326499540313, 78.8044627470394, 96.6414060720207, None, None, None, None, None, None, None, None, None, None, 94.5913341690245, None, 92.1321263980269, None, 102.690592832015, None, None, None, None, None]"
Cc1cccc(N(C)C)c1,"[None, None, None, None, None, 94.8894009440567, 73.0822081760405, None, None, None, None, None, None, 112.113267976016, 110.257723863028, 109.715556087042, 89.3968146670486, None, None, None, None, None, None]"
C1=CC2C=CC1C2,"[None, None, None, None, None, None, None, None, None, None, 107.816713853021, None, None, None, 103.274176202004, None]"
C[C@H](O)Oc1ccccc1,"[None, None, None, 101.54789894301, None, None, None, None, None, None, 102.215568519001, None, None, None, 104.77706025699, 110.528807751022, 110.905940659997, 111.951998162996, None, None]"
C[C@H](O)Nc1ccccc1,"[None, None, None, 102.521165401979, None, None, None, None, None, None, 102.170387871008, None, None, None, 106.221585975017, 93.1336307619952, 111.695346982001, 110.713922906018, None, None, None]"
CC(=O)Oc1ccccc1,"[None, None, 80.1259967010202, 104.895659457976, None, None, None, None, None, None, 97.2130667710042, None, None, 111.500819192029, 111.277425988022, 111.780688206036, None, None]"
CC(=O)C1CCC(C)CC1,"[83.7002879649847, None, 81.5717774370082, None, None, None, 88.7316551269802, None, None, None, 95.1341294540096, None, None, 86.4205394800367, None, None, None, None, 95.5256950700197, 100.50874403903, None, None, None, None, None, None]"
CCOC(C)(OC)OCC,"[None, None, 91.2448286719843, 88.2145877110015, 91.1789402270079, 88.0947334920188, None, None, None, None, None, None, None, None, 101.868556042021, None, None, 95.2426885110208, None, None, None, None, None, None, None]"
CNCC(OC)OC,"[82.9843001960089, 83.1894956389189, 79.595124087005, 88.2327854719913, None, None, None, 91.51716757801, None, None, 96.4964514929943, 88.0922234560251, None, 94.1746681930064, None, None, None, None, None, None]"
O=CCc1ccccc1,"[None, 72.5983987369779, 93.9368422820005, None, None, None, None, None, None, 88.653844011034, 82.4634677260041, None, 111.481993922005, 111.111763612012, 111.412967932001, None, None]"
CC(=O)CCC(=O)O,"[84.290773933992, None, 82.5425338599829, 79.0303659870041, 93.6048900210182, None, 110.078256288982, 94.9126187769981, None, None, 89.7218643290127, None, 91.3226397880018, None, 112.706263981017]"
C=COC(=O)CCC,"[None, 105.158585729026, 78.8603110480054, None, 95.2370409299994, 84.6930072029752, 89.6798212260118, 113.211408726026, None, 111.503329228023, 91.9539138420131, None, 97.7815899250313, None, None, None, None]"
NCCCN1CCOCC1,"[86.4876829430098, 80.1341543179996, 81.0233345710018, 80.2307907040053, None, None, None, None, None, None, 98.1085221139906, None, 90.3512558559931, None, 96.3245140270004, None, 90.6524601760174, None, 91.476379493006, None, 95.5100073450236, None, None, None, None, None]"
CC(=O)OCCC(C)C,"[94.6697727940048, None, 101.020791383021, 93.2490924180247, 88.0765357310291, 86.5667490770242, 87.1923755499785, None, 97.2607574550621, None, None, 95.5514229390261, None, 98.0576938850119, None, 94.1100347660269, None, None, None, None, None, None]"
C/C=C/C=O,"[103.756103114, None, 98.6519449079919, None, 84.6867321130089, None, None, None, 111.625693482999, 89.2775879570108]"
O=C1CCC(=O)N1,"[None, None, None, None, None, None, None, 93.659483304023, None, None, None, 123.948087715992]"
O=Cc1ccc(O)cc1,"[None, 101.377844004047, None, None, None, 114.267506373035, None, None, None, None, 111.696602000034, 112.00094386505, 90.8833834880407, None, None]"
CC(=O)CC(C)(C)O,"[87.3291725119898, None, 86.3784963770002, 81.143816298983, 87.1402923030386, None, 99.6434091280034, 95.0261979060324, None, None, 93.9299396830179, None, None, None, None, None, None, None, 107.136494097026]"
C[C@H](O)CNCCN,"[None, None, None, 85.6022677439981, 83.7172307080133, 75.5815765230081, 87.4032185740169, 101.409846963002, None, None, None, 105.98438757301, 93.5954773860063, None, 92.6460562690135, 90.4654624939901, None, 92.1973873340048, None, 98.6312371109906, None]"
CC(=O)CC(C)=O,"[86.1281202859546, None, 77.3718596999824, None, None, None, 94.9182663580195, None, None, 90.6819530990143, None, None, None, None]"
C=CCOC[C@H](O)CO,"[None, 96.3069437749734, 71.9664971740038, 88.4505310949766, None, None, None, 98.7943894510068, 109.718693632034, None, 107.411970548008, 80.3280545990094, None, 95.8457246600321, None, None, 105.973719920037, 94.2612644350375, None, 107.551277546013]"
C[C@H]1COC[C@@H](C)N1,"[None, None, None, None, None, None, None, None, 100.626715731018, None, None, None, 95.870197511006, None, 95.8733350559981, None, None, 100.617303096006, None, None, 94.3767260910313]"
CCNCCN(C)C,"[82.3756164660119, 83.4574419819558, 81.5429120229741, 72.076938758046, 78.6475854970075, 77.8393539049792, None, 100.410852634992, None, None, 90.3443532570105, None, 93.9343322460068, 86.4010867010145, None, 90.1002522560204, None, 91.6771823729984, None, None, None, None, None]"
CCN(CC)CCN(C)C,"[81.0358847510058, 77.0261022409993, None, None, 75.078941813993, 70.7309319530557, 77.8701018460086, 79.0629964549931, None, 99.242430877017, None, None, 90.9147589380329, None, None, None, None, None, None, 89.2418199440476, None, 90.0845645310601, None, 91.6658872110269, None, None, None, None, None]"
CN(C)N(C)C(=O)CN,"[68.4361315400353, None, None, 75.5251007130436, None, None, 79.8630704300419, 84.7306577430585, 92.6278585080594, None, None, None, None, None, 92.7019045700151, None, None, 78.8810188450602, None, 103.835169248014, None]"
CCCC(=O)CCC,"[89.3114734430144, 82.6115598499869, 84.1269940850132, None, None, None, None, 100.067605212038, None, None, 97.4257923220378, None, 90.0613466980117, None, None, None, None, None, None, None, None]"
NC(=O)COCCO,"[102.973599391014, None, 84.6647692979752, None, 86.9752574359916, 85.3468715810009, 96.8528766049862, 114.261231283015, None, 88.0175498849996, None, 96.3471043510147, None, 93.5051160900204, None, 106.754968625026]"
CCCCCC[C@H](C)O,"[89.1596162650055, 87.4251813889614, 87.670537407984, 86.5008606319409, 88.4768864729813, None, None, None, 100.045014887988, None, None, 96.9746133509998, None, 96.6470536530065, None, 97.1565909610041, None, 95.9768740409863, None, 97.6529505799994, None, None, 100.789240562, None, None, 103.572870485999]"
CCCCC[C@H](C)N,"[89.2386823989842, 87.9384837509852, 87.1358997400141, 88.2811036649763, None, None, None, 100.085175464029, None, None, 97.0794073540206, None, 97.1045077140286, None, 96.6225808020326, None, 97.7910025600075, None, None, 100.707664392027, None, None, 98.9914272770087, None]"
CCCCCC(C)C,"[89.1884816789682, 87.551310697964, 86.9426269680027, 87.4879322889813, 85.6003852170029, 87.3505078179716, None, 100.126591058032, None, None, 97.059327066, None, 97.3322934810242, None, 96.4795087500371, None, 97.3486087150187, None, 94.9741146590212, None, None, None, None, None, None]"
CCCCCC(=O)OCC,"[88.6256061060339, 87.5996288910204, 88.0206874300274, 84.9873089240169, 93.3714566730012, None, 101.190218812986, None, 90.0249511759965, 100.097098135035, None, None, 96.4820187860664, None, 97.2576199100344, None, 97.8468508610449, None, 92.1264788170412, None, 96.047782558057, None, 101.415494543988, None, None]"
CCCC[C@H](C=O)CC,"[89.310845934016, 86.8648158519851, 87.454674311994, None, None, None, None, 88.847116782974, 99.8304068100306, None, None, 97.6736583770184, None, 96.4644485340038, None, 97.1892214290287, None, None, 87.2758342470175, 97.0116363820134, None, 99.4438612660078, None, None]"
C1COCCO1,"[None, None, None, None, None, None, 95.6593544870033, None, None, None, None, None, None, None]"
CC(C)CC(C)(C)CO,"[84.9891914510122, None, 82.2538797200339, 83.0752890009932, 83.6456946820512, None, 80.405865715027, 94.1796882649937, None, None, None, 92.2883761390248, None, None, None, 94.2123187330184, None, None, None, None, None, None, None, 92.6818242820302, None, 101.680930851031]"
C1CCNC1,"[None, None, None, None, None, 95.658726977987, None, None, None, 88.8929249400011, None, 90.1962611329921, None, None]"
CCCC=O,"[89.4037172660134, 81.7430873939859, 84.3566623790219, None, 100.173026724004, None, None, 97.5105060370023, None, 88.9437531689976, None, 88.9751286190075]"
CCC[C@H](C)C=O,"[88.8232714409986, 87.9711142190099, None, None, None, None, 99.6597243620335, None, None, 96.6834491750572, None, 97.7803349070344, None, None, 99.9615561910205, None, None, 87.7019128580475]"
CCCCOC(C)=O,"[89.1596162650055, 88.5352448099767, 88.3758575239867, 94.0937195319611, 102.064338849955, 94.6791854289811, None, 100.282213289996, None, None, 97.0078713279872, None, 98.2007659370074, None, 96.0459000309904, None, 97.2513448200146, None, None]"
C=CC(=C)CCC=C(C)C,"[None, 111.236010393984, None, None, 62.8149059179597, 98.5848014450009, None, 97.8092003209972, None, 108.127330808021, None, 99.6170537499986, 110.801146657012, None, 88.276711102023, None, 82.6918810019982, None, 106.48890480902, 87.2833643549985, None, None, None, None, None]"
C=CC(=O)NN,"[None, 101.14629318299, None, None, None, 109.694848290023, None, 109.532323459041, 79.5292356420287, 83.0489336230241, None]"
CCCCCCCCC=O,"[89.2236221829865, 87.5055025409727, 87.7389358889897, 87.1923755499785, 87.7765864290016, 87.9089908279884, 81.9564404540001, 84.3623099599898, None, 100.128473584991, None, None, 97.0800348630191, None, 97.0913300250262, None, 97.259502436994, None, 96.7606327820051, None, 97.191103956024, None, 97.7175840070145, None, 88.6801993890388, None, 88.9224178629979]"
CCCCCCCCCC,"[89.2537426149818, 87.4841672349908, 87.6918727140015, 87.592098782968, 87.6153166159808, None, None, None, None, 100.006736839013, None, None, 97.0147739270055, None, 97.2274994780034, None, 97.1685136320097, None, 97.2507173110161, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCCCC=O,"[89.2286422550095, 87.4885597979798, 87.3072096969739, 87.7445834699754, 87.9002057020105, 81.9715006699978, 84.3196393479905, None, 100.116550914022, None, None, 97.1208229480231, None, 97.317860774025, None, 96.7706729260154, None, 97.2042816450264, None, 97.7357817680043, None, 88.6638841550086, None, 88.905475120005]"
CCCCCCCC#N,"[89.027211865983, 87.6793225339975, 87.1390372850418, 88.1800747159817, 89.6999015140325, 83.126744739006, None, None, 100.210677264034, None, None, 96.8252662090202, None, 96.7054119900375, None, 96.2975311400328, None, 97.4816406230395, None, 98.6017441880294, None, None, None]"
CC(C)(N)CO,"[84.2386906870165, None, 90.4755026380361, 81.6778264580258, 99.4319385950379, None, None, None, None, None, None, 100.068232721001, None, 92.8870197249758, None, 104.559942143039]"
O=C(NO)NO,"[None, 79.4451494359913, None, None, None, None, None, None, None]"
C=CCCCCCCC,"[None, 99.2386658229908, 74.4037421299855, 88.0363751549878, 87.5569582789854, 87.761526213004, 87.5136601579877, 89.2104444939841, 109.507223098997, None, 105.586546867015, 84.0240826090233, None, 97.4998383839936, None, 97.1703961590049, None, 97.2620124730233, None, 97.2889953600265, None, 97.0436393410039, None, 100.097725643998, None, None]"
C=CCNCC=C,"[None, 92.0580803360355, 70.6311580219866, None, None, None, 109.591309305035, None, 107.044250274045, 76.7681960420441, None, 94.7224835500144, None, None, None, None, None]"
CC1(C)CC(=O)CC(=O)C1,"[87.6284943050188, None, None, None, None, None, None, None, None, None, 101.428044724028, None, None, None, None, None, 91.3163646980177, None, 88.7040447310142, None, None, None]"
CCOC(C)(C)OCC,"[86.6834657510506, 85.999480940994, 89.4037172660312, 87.6655173359967, None, None, None, None, 101.067227049047, None, None, 93.0602122090379, None, 101.488913097052, None, None, None, None, None, None, None, None, None, None]"
O=C(O)C1(O)CCCCC1,"[None, 108.400297222974, 86.8641883430223, 89.9201571729758, None, None, None, None, None, None, None, 104.289485764009, None, None, None, None, 96.2172099880216, None, None, None, None, None]"
C=C(C)C#N,"[None, 97.8248880459933, None, None, 111.687816874003, None, 89.210444494002, None, None]"
CC(C)(CO)CO,"[88.7812283379977, None, 86.4029692280097, 96.785733142013, None, None, 99.5361050890246, None, None, None, None, None, 92.7703030509138, None, 103.144909348009, None, None, None]"
CCC1(C)OCCO1,"[91.3998233949853, 85.3230262389897, 87.1371547579752, None, None, None, None, None, 99.8774699850188, None, None, 98.3632907679894, None, 102.11328455201, None, None, None, None, None, None]"
CN1C(=O)OC(C)(C)C1=O,"[112.595822397011, None, None, None, None, 79.8524027769975, None, None, None, None, 95.6242139831277, None, None, None, None, None, None, None, None]"
CC(=O)N(C)C,"[85.8388386370429, None, 92.018547269064, 90.1736708090848, None, 98.063341466069, None, None, 90.908483848013, None, None, None, None, None]"
CCC1=CC(=O)NC1=O,"[75.2866472930393, 110.886487880975, None, None, None, None, None, None, None, 100.881484385016, None, None, 81.2410801940228, None, 117.383716067015, None]"
O=C1CCOCC1,"[None, None, None, None, None, None, None, 86.6483252470323, None, 91.0446533010259, None, None, None, None, None]"
CN(C)c1ccccc1N,"[66.2216522789905, None, 96.1419089079977, None, None, None, None, None, 104.608260336024, None, 91.2818517029978, None, None, None, None, None, 110.005465244988, 111.613143302995, 111.150669169986, 111.432420711023, 91.7374232370247, None]"
O=C1C=CC=CC1=O,"[None, None, None, None, None, None, None, None, 112.223709559987, 109.427529455984, None, None]"
Nc1nccnc1N,"[106.667744874032, None, None, None, None, None, None, None, 86.9558046570051, None, 108.597335049012, None, None, None]"
CC[C@H](N)CC(=O)O,"[89.5649870789807, None, None, None, 94.9810172580038, None, None, 99.0096250379984, None, None, 97.5280762889936, None, None, 99.6151712230033, None, 92.5550674639935, None, 112.899536752993]"
O=C1OC(=O)C(O)=C1O,"[None, None, None, None, None, 119.84166881998, None, None, None, 85.7384371970467, None]"
CC[C@H](C)c1ccccc1,"[89.483410909044, None, None, None, None, None, None, None, None, None, 100.255230403028, None, None, 96.9652007160236, None, None, 99.8140915760361, None, None, 109.950871962018, 110.794244058029, 111.265503317017, None, None]"
CCc1ccccc1CC,"[78.276100169018, 99.5492827779913, None, None, None, None, None, None, None, None, 99.6992574290407, None, None, 86.909368991051, None, 110.521277643041, 111.053405275017, None, None, None, None, None, None, None]"
COc1ccccc1C=O,"[69.7106023189922, 101.84094564602, None, None, None, None, None, 97.8650486220346, None, None, 97.1151753670017, None, None, 110.835032143033, 110.672507312051, 112.278930352026, 112.90706686101, 90.4315770080043]"
C#C[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, 131.419837379033, None, 100.114668387026, None, 98.8822407110346, None, 99.3842479110156, None, 90.9034637760257, None, 95.6555894330128]"
Cc1ccc2n[nH]nc2c1,"[103.186952451046, None, None, None, None, None, None, None, None, None, None, 89.0723925140473, None, None, 111.052150257056, 112.762739791053, 104.18845681505, 113.016880936054]"
C=C(CO)CO,"[None, 96.9382178289847, 83.3156249479928, None, None, 109.836665323986, None, 77.731422357002, None, 103.459918865998, None, None, None]"
O=C1CCNN1,"[None, None, None, None, None, None, 95.2853591230201, None, 93.2365422380208, None, 75.6838604900352, 78.9123942950166]"
O=C1CC=NN1,"[None, None, None, None, None, None, 77.2507504630385, None, 110.962416470033, 102.370563242038]"
CC[C@H](C)CO,"[88.3055765159858, None, None, None, 95.0851837519905, 99.3654226410275, None, None, 96.0063669640189, None, None, 99.0253127630301, None, None, 93.9067218500409, None, 103.589813229027]"
CC1=CC(=O)C(C)=CC1=O,"[106.73928090003, None, None, None, None, None, None, None, None, None, 85.4635882550272, None, None, 111.901169934017, None, None, None, None]"
Nc1cccc(O)c1N,"[104.638380768019, None, None, None, None, 111.113646139008, None, 105.494303043999, None, 85.1366560659966, None, 110.543867967019, 111.569217672999, 109.913221422007, 76.3816504980212, 80.5872158159971, None]"
Cc1cc(C)c(N)cc1C,"[103.27794125603, None, None, 103.96004353902, None, 105.870180935013, None, None, 102.848725099972, None, 88.2170977470309, None, None, 110.400168406026, 89.1671463730221, None, None, 89.9697303840289, None, 111.289348659028, 89.6716636090324, None, None]"
C=C(C#N)C(=O)OC,"[None, None, None, 97.70126877302, None, 100.874581785998, 96.3408292610305, 113.101594651018, None, None, None, None]"
CCCC[C@](C)(O)C(=O)O,"[None, 89.6321305419896, 92.5174169239815, None, None, None, None, None, 112.168488767984, 100.162986580011, None, None, 97.1264705290088, None, 99.0987313160231, None, 100.463563391002, None, 104.145786203015, None, None, 106.938828762025, None]"
C=C(C)[C@@H]1CC=C(C)CC1,"[None, 97.9773727330363, None, None, None, None, 100.992553477986, None, None, None, 109.433177037041, None, 88.1581119010371, None, None, None, 83.2396963590418, None, 108.021281787039, 88.1455617210331, None, None, 85.3048284780357, None, 97.4107321060402, None]"
Cc1ccc(N)c(C)c1C,"[101.380354040005, None, None, None, 104.113155735026, None, 101.046519251992, None, 99.9879115690253, None, 88.9675985110265, None, None, 110.536337859003, 111.635106118011, 89.7431996350302, None, 88.4122530460019, None, None, 89.478390837021, None, None]"
NC(=O)N(N)CC(=O)O,"[106.112399409043, None, 81.0114118999962, 77.5143042430151, 71.9313566700212, None, None, 111.782570732995, 116.309420659016, None, 83.1543551350433, None, 82.6109323410242, None, None]"
CCN(CCO)CCO,"[78.1204779370185, 76.9746465029865, 79.2374439570164, 80.1893751100028, 96.1833245020002, None, None, None, 99.8661748230117, None, None, 87.7307782719746, None, 90.2960350640255, None, 91.8899079239964, None, 101.228496862032, None, None, None, None, None]"
O=Cc1ccc(O)c(O)c1,"[None, 100.779200418025, None, None, None, 115.258343083995, None, 113.722828561019, None, None, 90.1454329040134, 111.286838623034, 111.930035348015, 80.5188173350272, 81.8698442120048, 112.584527235004]"
N#CCC1CCCCC1,"[None, None, 82.9347269849914, None, None, None, None, None, None, 92.1565992490008, None, 96.7430625300137, None, None, None, None, 97.6818159939978, None, None, None, None, None]"
CC(=O)N(N)C#N,"[94.6898530820255, None, 70.9273422700235, None, None, None, 99.4859043690087, None, None, 89.6465632490245, None]"
C=CCC(=O)OCCCC,"[None, 95.4968296559856, 78.9676150869842, None, 101.78446983602, 93.6739160109509, 88.4869266168847, 88.5785429309744, 89.2430749620087, 109.641510025015, None, 107.80290865502, 80.6681644770068, None, 96.143791434993, None, 98.1957458650201, None, 97.0505419400222, None, 100.292253434006, None, None]"
O=C(O)CCC1CCCC1,"[None, 111.456266052999, 94.8210024629797, 85.6104253610132, 84.5110295930423, None, None, None, None, None, 111.588042943023, 91.906850667025, None, 98.0878143170072, None, 93.2283846210057, None, None, None, None, None, None, None, None]"
CCN1CCNC[C@@H]1N,"[81.3904273360024, 81.5724049460067, None, None, None, None, None, None, None, 99.4363311580268, None, None, 91.0816763320395, None, 91.4581817320163, None, 92.3787374350463, None, 94.9326990650187, 92.1145561460356, None, None, 99.8404469540409, None]"
O=N[C@@H]1CNCCN1N=O,"[None, None, None, None, None, None, None, 46.2756512050193, None, None, None, 83.1643952790536, None, 93.6042625120198, 89.6973914780388, None, 106.813326962057, None]"
O=C(CO)CCO,"[None, 84.0429078790114, 89.0887077480061, 87.9133833910129, 81.0609851109781, 95.6530793969834, 78.6733133660139, None, 106.156952548002, 91.3577802920201, None, 93.699643879993, None, 105.228866737027]"
O=CCCC[C@H](O)C=O,"[None, 85.1190858139696, 83.2145959989982, 90.1391578139935, None, None, None, None, None, 86.9514120940161, None, 95.2527286549955, None, 97.5123885639975, None, None, 107.578887942015, 89.7582598510278]"
CC1(C)CNCCO1,"[85.9750080899844, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.0078796160196, None, 93.7423144919922, 91.5811734959911, None, 94.4300643560037, None]"
CCOC(=O)CC(C)=O,"[90.6154371450395, 94.7526039820097, 100.660601217003, None, 85.7108268010094, 78.0520794560128, None, None, 101.536603781003, None, None, 96.3985600890275, None, 90.8036898450279, None, 94.4689699140124, None, None]"
CCOC(C)=O,"[90.1115474179919, 94.2211038589605, 100.874581785998, 94.681067956012, None, 101.414239526027, None, None, 96.1124159850365, None, 97.2218518970177, None, None]"
N#C[C@@H]1CC[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.8191116479878, None, 96.1795594480097, None, None, None, 96.5184143080102, None]"
CCCCC(=O)OCCC,"[89.3453589289645, 87.776586428966, 85.1234783769942, 93.3840068529695, None, 102.106381952991, 94.8831258540012, 88.1819572429769, 90.3838863239821, 99.524182418019, None, None, 97.0436393410039, None, 97.9478798100038, None, 92.1773070460198, None, 96.3213764820083, None, 98.0325935250039, None, 100.002971785023, None, None]"
NC(=O)N=C(N)N,"[None, None, 99.2254881340241, None, 106.923768546028, None, 112.813568020032, None, 105.507480733001, None, None, None]"
COC(C)(C)C[C@H](C)O,"[84.1200914859593, 84.9709936899868, 84.4915768140201, None, 85.4799034890217, None, None, None, 94.9446217360243, None, None, None, None, None, None, None, None, 98.9625618630102, None, None, 101.397296782998, None, None, 106.542870583026]"
CC(=O)CC(=O)O,"[None, None, 77.8669643010165, 86.9677273280106, None, 110.980614230987, 94.4777550400259, None, None, 91.1218369080451, None, 112.497930993044]"
CC(=O)C=C(C)C,"[82.2896477329793, None, 96.2291326589915, None, 96.727374804982, None, 94.7676641980074, None, None, None, 85.1830917319507, None, None, None, None, None]"
Nc1cccc(N)n1,"[107.094450994025, None, None, None, None, None, None, None, 95.8237618450162, None, 113.586659108042, 110.080766325047, None, None, None]"
CCc1cccc(CC)c1,"[78.6977862170234, 100.562082304002, None, None, None, None, None, None, None, None, 100.159849035019, None, None, 86.9194091350256, None, 110.821854454031, 110.651799514925, None, None, None, None, None, None, 110.018015425027]"
CCCCCCC,"[89.1809515709872, 87.4490267309726, 87.6673998629919, None, None, None, 100.058820086025, None, None, 97.0461493769976, None, 97.2331470589892, None, 97.1628660509883, None, None, None, None, None, None, None, None]"
CC(C)(O)/C=C/C(C)(C)O,"[72.8657175709807, None, 83.519565373013, 94.9314440470219, None, None, None, None, None, None, None, None, None, None, None, 105.872690971006, 107.47409393903, None, None, None, None, None, None, None, None]"
CCCNCCC,"[89.2926481730263, 80.4171608769985, 83.3796308660096, None, None, None, 100.125963549033, None, None, 97.2274994780391, None, 90.2759547760405, None, 92.8179937350074, None, None, None, None, None, None, None]"
C1=CCCC1,"[None, None, None, None, None, 112.257595046009, None, 83.6325169929953, None, 95.0889488059988, None, None, None]"
CCCCCC(=O)O,"[88.7304001089833, 87.7063054209294, 88.2365505260174, 85.3029459510048, 95.1291093820222, None, 112.010984008989, 100.172399215023, None, None, 96.5949704060309, None, 97.3203708100186, None, 97.9780002420348, None, 92.1829546270413, None, None]"
CCCCCCOC(C)=O,"[89.3597916359994, 87.7489760329643, 87.7696838299834, 88.7536179419604, 88.3758575239867, 94.21733880497, 101.983390189017, 94.6892255730271, None, 100.17365423302, None, None, 97.1402757269026, None, 97.4527752090054, None, 97.2205968789852, None, 98.215826153005, None, 96.1670092680057, None, 97.2858578149988, None, None]"
O=C(O)CNCC(=O)O,"[None, 114.079881182045, 89.181579080057, 79.4564445979985, None, None, None, None, None, 82.0775496910154, None, 98.5496609410182, None, None, None]"
CC1Oc2ccccc2O1,"[87.7125805110205, None, None, None, None, None, None, None, None, None, None, 103.458663848037, None, None, 91.5993712570165, None, None, None, None]"
CCCCOCCCC,"[88.973873600975, 88.3965653209701, 85.5564595870068, 86.7769645919572, None, None, None, None, 100.227620007027, None, None, 96.8396989160194, None, 98.306814958025, None, 93.4473852620235, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/C=O,"[103.488156770998, None, 118.367022669993, None, 99.6339964930271, None, 80.2684412440172, None, None, 106.919375983003, 109.079889470006, 107.849971830008, 111.978353541036, None]"
NCCOC(N)=O,"[88.2290204180008, None, 94.1056422030023, 100.481133643029, 106.701630360018, None, None, None, 90.5225658130243, None, 98.6644950880137, None, 112.856866141029, None]"
O=C1CCCCN1,"[None, None, None, None, None, None, None, 92.4188980110163, None, 97.3316659720258, None, 98.0376135970269, None, 89.6741736450261, None, 107.551905055011]"
CC(=O)NCCO,"[91.2109431859985, None, 98.4335717759903, 100.211932281995, 82.6937635289934, 98.3080699759862, 97.4458726100228, None, None, 107.151554313023, 93.3338061330249, None, 91.0967365480014, None, 103.749828024016]"
CNCCN(C)C,"[83.3557855239628, 81.6803364939838, 72.0399157270325, 78.6356628260376, 77.8418639409729, None, 91.4437490250171, None, None, 93.8508735490392, 86.3006852610183, None, 90.7447039990342, None, 91.6928700980302, None, None, None, None, None]"
C1CCOCC1,"[None, None, None, None, None, None, None, None, None, None, 88.0746532040338, None, None, None, None, None]"
CCCCCCCCCO,"[89.1978943140515, 87.5255828289933, 87.7477210150032, 87.624729250957, 87.8537700360208, 86.4788978169964, 87.8525150180239, 85.5765398750274, 94.9075987050108, 100.22762000692, None, None, 97.1063902410238, None, 97.2463247479202, None, 97.3040555759885, None, 97.0543069940483, None, 97.0091263460197, None, 95.8814926730131, None, 97.2136942800383, None, 93.2472098910295, None, None]"
NNCC(=O)O,"[64.7852841780144, 60.1636803930188, 83.7630388650403, None, 109.922634056983, 77.3291890880188, None, 77.1421914060272, 76.0208328229691, None, None]"
CC(C)[C@H](O)C(C)(C)CO,"[85.979400653009, None, None, None, None, 84.3321895280301, None, 80.943640927989, 95.9153781589989, None, None, None, 91.4970872900251, None, None, None, None, 103.717825065025, None, None, None, None, None, None, 90.8833834880051, None, 103.599853373002]"
CC(=O)[C@H](N)[C@@H](C)O,"[85.5445369160012, None, None, None, None, None, None, 94.6942456450144, None, None, None, 101.803295106008, None, None, 100.717077027039, None, None, 106.963301613035]"
CC(C)C[C@](C)(N)C(=O)O,"[87.3994535199907, None, 86.8039474789961, None, None, None, None, None, 109.767639333982, None, None, None, 94.7457013829915, None, None, None, 97.8763437840061, None, 101.259872311989, None, None, 99.9157480339935, None, None]"
CC(=O)N1C(=O)CCC1=O,"[89.03913453706, None, 105.538228673995, None, None, None, None, None, None, None, 95.2615137810446, None, None, 92.9083550310646, None, None, None]"
OCC1(O)CNC1,"[96.8302862810075, 88.6092908720038, 101.911854162983, None, None, None, None, 102.433314142022, None, None, 101.573626812017, None, None, 92.8700769820186, None, None]"
CC(C)CCCCC(=O)O,"[87.3015621159525, None, 85.0406471889893, 87.6592422459055, 87.2789717920095, 85.3192611849636, 95.0274529239935, None, 112.007218954999, None, None, None, 94.9728596409887, None, None, None, 96.577400154004, None, 96.4870388580181, None, 97.9610574990062, None, 92.1434215599984, None, 112.93530476601]"
OC[C@H](O)[C@H](O)CO,"[98.017533309042, None, None, None, None, None, 97.9943154760292, 104.990413317022, 93.5841822240348, None, None, 106.494552390041, None, 106.500827480026, 93.6243428000404, None, 104.940212597042]"
O=C(O)CC(=O)C(=O)O,"[None, 113.363893413069, 83.839594963061, None, None, None, None, None, 113.889118446027, 96.4707236240593, None, None]"
O=C(O)C[C@@H]1CC(=O)N1,"[None, 112.620295247985, 94.2035336070049, None, None, None, None, None, None, 113.082769380994, 93.4003220869996, None, None, 99.8718224039974, None, 111.871049501986]"
COC(O)O,"[None, 94.7463288919899, 105.808057543991, None, 96.5560648480222, None, None, 96.298786157994, None, None]"
CC[C@H](O)[C@H](C)CO,"[90.3161153519748, None, None, None, None, None, 96.278705870009, 99.3353022089965, None, None, 98.3363078810219, None, None, 104.693601560023, None, 99.1363818559994, None, None, 91.8999480680067, None, 103.525179802012]"
COc1cccc(O)c1,"[69.2286754069962, 102.193605703985, None, None, None, None, 112.947854946014, None, None, 96.8861345819736, None, None, 114.184675184994, 110.835659652032, 112.87882895601, 87.9918220159933, 114.365397777037]"
CC[C@](C)(O)CC(=O)O,"[90.3776112339979, None, None, None, None, 94.9854098209927, None, 111.160081804997, 99.3886404740045, None, None, 97.4000644529958, None, 99.6622343980272, None, None, 106.276179258022, 93.1788114100238, None, 109.827880198008]"
C[C@](O)(CCO)CC(=O)O,"[None, None, None, 89.957180204025, 97.3599038770258, None, None, None, 111.116783684035, 100.410852635028, None, None, 108.717816777028, 99.6038760610675, None, 93.4348350820195, None, 107.309059072018, 93.1041378390697, None, 111.023284843057]"
CC[C@H](C(=O)O)N(O)O,"[90.1667682099952, None, None, None, 109.455139852022, None, 54.8819371400491, None, 100.082665428, None, None, 97.5920822070104, None, None, None, 70.2239046810517, None]"
COc1ccc(O)cc1,"[63.7166363510016, 101.109270152012, None, None, None, 112.037966895992, None, None, None, 96.1168085480254, None, None, 113.124812484031, 111.540352259, 82.9667299440176, None, None]"
CC1(O)C=CC(C)(O)C=C1,"[62.7791379049786, 73.3796474419673, None, None, None, None, None, None, None, None, 101.921894306994, None, None, 104.81157325201, None, None, None, None, None, None, None, None]"
C[C@H](O)CC(=O)O,"[None, None, None, 98.2208462249924, None, 114.488389541012, 101.690970995006, None, None, None, 109.31834289001, 96.5905778430064, None, 112.449612800023]"
C1CN1,"[None, None, None, 104.288858254992, None, None, None, 92.4803938930037]"
CC(C)/C=N/O,"[73.6651640370311, None, 97.8255155549917, None, 62.4440480990043, None, None, None, 80.1536070970218, None, None, None, 104.829143503966, 82.4484075100422]"
N#CCCN,"[None, None, 76.2875241479914, 88.4040954290225, 92.1936222799965, None, 91.5428954469986, None, None, None]"
CC1=C(O)C=C[C@](C)(O)C1,"[102.558188432992, None, 111.146904115995, None, None, None, None, None, None, None, 78.5139260800239, None, None, 76.4851894830095, 109.329638052017, 110.442211509026, 101.99217531503, None, None, 105.563329034038, 75.1297700430073, None]"
C[C@H](CCO)CC(=O)O,"[None, None, 85.8677040510057, 94.827905061998, None, 95.3637977480004, None, None, 100.33304151901, None, None, None, 97.3981819260005, None, 94.3070725919932, None, 102.27894692802, 88.1154412890022, None, 109.088674596019]"
CON(C)C(N)=O,"[52.419591823988, 58.0514850990011, 74.5756795959795, 74.9923455719976, 101.701011139016, None, 97.1352556550223, None, None, 93.8659337650012, None, None, 112.421374895023, None]"
CCNC(=O)NC,"[None, None, 95.7415581660098, None, 95.7873663230368, 91.2454561810183, 100.926665032974, None, None, 91.1368971240427, None, 100.838186264054, 100.543884543048, 93.1888515540342, None, None]"
C=C1C[C@@H]1C[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, None, 110.351222704006, None, 106.715435558019, None, 97.8468508610092, None, None, 96.30882630204, None, None, 99.9684587900388, None, None]"
Nc1ccnc(N)n1,"[None, None, None, None, None, 112.499186011041, None, None, 102.08316412005, None, 115.080758037015, 105.272164858024, 106.176405327024, None]"
NCCCO,"[89.3215135870069, 85.1755616240232, 89.6453082310098, 98.7203433890154, 99.4024456719875, None, 91.1613699750166, None, 99.4444887750241, None, 91.6069013650153, None, 105.03057389301]"
C1CC12COC2,"[None, None, None, None, None, None, None, 106.72108313904, None, None, None, 93.5013510360299, None, None, None]"
C1=NO1,"[None, None, None, 93.878483945023]"
C1CC2(C1)CC2,"[None, None, None, None, None, None, None, 98.4549070820078, None, 96.4606834800133, None, None, None, 106.48576726401, None, None, None]"
C1CC2(C1)CO2,"[None, None, None, None, None, None, None, 99.3252620650219, None, None, None, None, None, 103.520159730025, None]"
C1=CN1,"[None, None, None, None, None, 68.9456688479973]"
C1C2CC12,"[None, None, None, None, None, None, None, 112.432670056995, None, None, None]"
C1CC12CC2,"[None, None, None, None, None, None, 105.78734974699, None, None, None, None, None, None, None]"
C1=NC1,"[None, None, None, 99.7318878970118, 102.530578037008, None]"
C1=NN1,"[None, None, None, 98.4040788529756, 71.4475472309407]"
C1=CO1,"[None, None, None, 80.1912576369981, None]"
C1CC12CO2,"[None, None, None, None, None, None, None, None, None, None, 103.153066965006, None]"
C1CC2CCC1C21CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.810447050997, None]"
C1CC2CCC1C21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.36403051805, None, None, None, None, None, 106.684687617025, None, None, None]"
C1C[C@@H]2CC23C[C@H]13,"[None, None, None, None, None, None, None, None, None, 98.801292050025, None, 98.8238823740036, None, None, 99.2543535480226, None, 99.2756888540044, None, None]"
C1CC2(C1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 98.2101785720193, None, None, None, None, None, None, None, None, None]"
C1OCC12COC2,"[None, None, None, None, None, None, None, None, 93.5628469180173, None, None, None, None, None, None, None]"
C1NCC12CNC2,"[None, None, None, None, None, None, None, None, 91.5811734959911, None, 93.2478373999922, None, None, None, None, None, None, None]"
C1NCC12COC2,"[None, None, None, None, None, None, None, None, 91.7844864120129, None, 93.6161851830253, None, None, None, None, None, None]"
C1CCC2(C1)COC2,"[None, None, None, None, None, None, None, None, None, 94.7758218149868, None, None, None, 94.1250949819889, None, None, None, None, None, None, None]"
C1C[C@]2(CCOC2)CN1,"[None, None, None, None, None, None, None, None, None, None, 88.9054751200407, None, 96.0766479720198, None, 96.3351816800091, None, 91.9664640220171, None, 91.9790142020211, None, 88.6720417720237, None, 90.5395085560172]"
C1CCC2(C1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8181142639948, None, 88.5559526069957, None, 90.1460604130118, 88.5979957099966, None]"
C1CCC2(C1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 94.4507721529871, None, None, None, 95.2056654800073, None, None, None, None, None, None, None, None, None, None, None]"
C1CC2(C1)OCCO2,"[None, None, None, None, None, None, None, None, None, 99.5455177240365, None, None, None, None, None, None, None, None, None]"
C1CCC2(C1)CCC2,"[None, None, None, None, None, None, None, None, None, 94.7256210950065, None, None, None, 94.2976599570169, None, None, None, 98.6124118410382, None, 98.3162275930369, None, None, None]"
C1CCC2(CC1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 97.9121117970228, None, None, None, None, None, None, None, None, None, 96.0214271800165, None, 95.1253443280317, None, 88.6902395330134, None, 90.9706072390345]"
C1CCC2(CC1)CNCO2,"[None, None, None, None, None, None, None, None, None, None, None, 98.1336224739986, None, None, None, None, None, None, None, None, None, 94.0491663930023, None, 91.9005755770051, 92.7175922950112, None]"
C1CC2(CN1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, 90.1686507370261, None, 97.1114103130112, None, 88.6017607640228, None, 90.7767069580247, None, None, None, None]"
C1CCC2(CC1)COCO2,"[None, None, None, None, None, None, None, None, None, None, None, 98.2013934460058, None, None, None, None, None, None, None, None, None, 93.732901857016, None, 91.861670019032, None]"
C1CCC2(CC1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.8424582980203, None, None, None, None, None, None, None, None, None, 96.0113870360062, None, 88.8615494900089, None, 90.7020333869992, None, None]"
C1COC2(C1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, 96.8246387000218, None, 93.4022046140305, None, 98.4837724960419, None, None, None, None, None]"
C1CNC[C@]2(C1)CCOC2,"[None, None, None, None, None, None, None, None, None, None, None, 98.6048817330215, None, 90.6725404640023, None, 95.1247168189977, 90.96621467601, None, 98.3952937270156, None, 97.2243619330114, None, 92.5054942530116, None, 92.1390289970095, None]"
C1CCC2(C1)CCNCC2,"[None, None, None, None, None, None, None, None, None, None, None, 94.3704510010115, None, None, None, 94.9998425279919, None, None, None, 98.6224519850128, None, 89.5957350200101, None, 94.1583529590119, None, None, None, None]"
C1CCC2(C1)CCCNC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8719512210172, None, 98.6224519850128, None, 90.5056230700314, None, 94.591961678023, 90.8658132360138, None]"
C1NNCC12CNNC2,"[None, None, None, None, None, None, None, None, None, None, 93.5672394810062, None, None, None, None, None, None, None, None, None, None, None]"
C1CCC2(C1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.9436160640346, None, 94.9552893890331, None, 88.7485978700444, None, 90.299800118016]"
C1CCC2(CC1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 97.4941908030435, None, None, None, None, None, None, None, None, None, 96.9281776850458, None, 96.2567430550288, None, 91.9344610630266, None]"
C1CC2(CCN1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.219848841035, 95.7152027880406, None, None, None, 90.8896585780249, 88.3488746370192, None]"
C1CCC2(C1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, 95.0243153790015, None, None, None, 96.4443682460188, None, None, None, 93.3752217270273, None, None, None]"
C1CCC2(CC1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.3530012780076, None, 96.5635949560031, None, 97.1365106730191, None, None, None, None, None, 94.9741146590212, None, 94.4262993020132, None, None, None, None, None]"
C1CN[C@]2(C1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, 95.8476071869917, None, 90.1422953590213, None, 94.0868169330142, 96.7129420980185, None, 96.5096291819967, None, 96.1168085480254, None, 91.8968105230146, None]"
C1CCC2(CC1)COCN2,"[None, None, None, None, None, None, None, None, None, None, None, 98.1254648570192, None, None, None, None, None, None, None, None, None, 92.9422405170147, None, 92.4985916539934, None, 91.9363435900218]"
C1CCC2(CC1)NCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 97.4226547770101, None, 96.8942921990243, None, 98.2315138780368, None, None, None, None, None, 90.6060245100276, 89.3980696850098, None, None, None, None]"
C1CC[C@]2(CCCO2)OC1,"[None, None, None, None, None, None, None, None, None, None, None, 98.6306096019922, None, 98.0238083989905, None, 99.5863058090049, None, 98.5841739360025, None, 96.6890967560073, None, 93.2089318420191, None, 95.5074973089943, None]"
C1CCC2(C1)CNCCN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.8733433439947, None, 92.6240934539976, 90.4290669720107, None, 90.7522341070152, None, 93.8835040170281]"
C1CCC2(CCCC2)NC1,"[None, None, None, None, None, None, None, None, None, None, None, 97.6046323870143, None, 96.5849302620206, None, 97.95164486403, None, None, None, None, None, None, None, None, None, 94.3114651550177, 89.516041377033, None]"
C1CCC2(CC1)NCCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.0637279170212, 92.6774317190056, None, 92.3730898539892, None]"
C1CCC2(CC1)OCOO2,"[None, None, None, None, None, None, None, None, None, None, None, 97.8092003209972, None, None, None, None, None, None, None, None, None, 94.7155809509962, None]"
C1CCC2(CC1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 97.6887185930161, None, 97.7514694930003, None, 99.2072903729987, None, None, None, None, None, 93.6212052550127, None, None, None]"
Cc1cc(N)nc(N)n1,"[99.8718224039974, None, None, None, None, None, 112.032319315007, None, None, 92.7746956140097, None, None, 114.801516532006, None, None, None, None]"
C1CC2(CCC13CO3)CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.234007338037, None, None, None]"
NC1=CC(=O)C(N)=CC1=O,"[118.736625471023, None, None, None, None, None, None, None, None, None, 95.5859359340103, None, 114.046623205022, None, None, None]"
C1CCC2(CC1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 97.530586325023, None, 96.9921836030268, None, 97.5199186720142, None, None, None, None, None, 98.9575417910229, None, 97.898306599022, None, None, None]"
C1CCC2(CC1)CC2,"[None, None, None, None, None, None, None, None, None, 97.4816406230038, None, 97.8587735320148, None, 96.7141971160153, None, None, None, None, None, 107.256348316009, None, None, None]"
C1CNC[C@]2(C1)CO2,"[None, None, None, None, None, None, None, None, None, 99.1357543470366, None, 90.9229165550479, None, 94.5273282510435, 89.5292190660354, None, 96.9162550140402, None, 103.176284798037, None]"
C1C[C@@H]2C[C@H]12,"[None, None, None, None, None, None, 98.5295806529976, None, 98.5295806529976, None, None, 108.141763515002, None, None]"
C1CCC2(CC1)CCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.902192182036, None, 93.6143026560301, None]"
C1CC2(CCO1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7399249850217, None]"
C1C[C@]2(CO1)CO2,"[None, None, None, None, None, None, None, None, 93.4881733470275, None, 96.4086002330021, None, 90.715838585, None, 102.319107504025, None]"
C1CCC2(C1)CC2,"[None, None, None, None, None, None, None, None, 95.0839287339936, None, None, None, 93.2403072920113, None, None, None, 106.699747833023, None, None, None]"
C1CCC2(CC1)NO2,"[None, None, None, None, None, None, None, None, None, 97.8292806090179, None, None, None, None, None, None, None, None, None, 79.5336282050176]"
C1CC2(CCN1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.1968803539938, 102.514262802996, None]"
C1COC[C@]2(C1)CO2,"[None, None, None, None, None, None, None, None, None, 99.0077425110031, None, 95.0331005050149, None, 93.7943977390034, None, 96.9080973970251, None, 103.353869845017, None]"
C1CCC2(C1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.201135812038, None]"
C1CCCC2(CC1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.586426338028, None]"
C1CCC2(CC1)CN2,"[None, None, None, None, None, None, None, None, None, 97.6134175130635, None, None, None, None, None, None, None, None, None, 104.340313993059, None, 93.1041378390697]"
C1CCCC2(CCC1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, 94.9207763940132, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.049906143027, None]"
C1CCCC2(CC1)NN2,"[None, None, None, None, None, None, None, None, None, None, 94.7030307710279, None, None, None, 94.9766246950505, None, 93.8565211300249, None, None, None, None, None, 84.7865060440245, None]"
C1CCC2(CC1)COC2,"[None, None, None, None, None, None, None, None, None, None, 97.6498130350073, None, 97.1346281460239, None, 97.5977297880318, None, None, None, None, None, 94.6051393670253, None, None, None]"
C1CC2(CC2)CN1,"[None, None, None, None, None, None, None, None, 89.5279640480385, None, 94.1953759900255, None, None, None, None, None, 87.9064807920304, None, 90.6154371450395]"
C1C[C@@H]2NC[C@H]12,"[None, None, None, None, None, None, None, 97.2538548560082, None, 97.1440407810001, None, None, 92.3812474710043, 92.1252237990087, None, None]"
C1[C@@H]2O[C@@H]2[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, None, 97.710681408032, None, None, None, None, None]"
C[C@@H]1CC[C@H](O)C1,"[None, None, None, None, None, None, None, 100.184321885993, None, None, None, 95.7239879139828, None, 95.4246661209894, None, None, 102.213685992006, 95.690102427997, None]"
COC(C)(OC)N(C)C,"[None, 87.9573090210091, 84.775210882053, None, None, 80.2929140950268, 81.2065671990029, None, None, None, None, 99.5467727419977, None, None, None, None, None, 89.8059505350501, None, None, None, None, None]"
O=C1NCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 112.383096846013, 89.9810255460361, None, 97.2889953600265, None, 97.9943154760292, None, None, 109.002705863022]"
Cn1cnc(CC=O)c1,"[82.6899984749672, None, None, None, None, None, None, None, None, 94.1376451619929, None, None, 115.71454212702, None, None, 88.4731214189909, 119.368527033997]"
C1CC2CCC1[C@@H]1CC[C@@H]21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.065972031014, None, None, None, None, None, None, 102.620939333012, None, None, None, None]"
C1=CC2=NN=CC2=N1,"[None, None, None, None, None, None, None, None, None, 114.91948822403, 118.511349740021, 111.203379926031]"
C1=CC2=CN=CC2=C1,"[None, None, None, None, None, None, None, None, None, 114.804654076999, 115.253323012007, 112.909576897003, 109.142640370026, 113.24215666702]"
C1=CC2=CN=NC2=C1,"[None, None, None, None, None, None, None, None, None, 114.579378345997, 115.544487188021, 116.243532214004, 114.686054876013]"
c1cc2occc2[nH]1,"[None, None, None, None, None, None, None, None, None, 117.888860812023, 118.954371094008, 117.693705513017, 118.417850899008, 90.0331087930116]"
c1cc2cocc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 118.021265211046, 118.975078891027, 83.8973257910223]"
C1=NC=C2C=NC=C12,"[None, None, None, None, None, None, None, None, None, 109.827252689045, 112.68304614804, None, None]"
C1=NN=C2N=NC=C12,"[None, None, None, None, None, None, None, None, None, 112.375566737996, 116.798877678993]"
c1noc2cocc12,"[None, None, None, None, None, None, None, None, None, 114.832891982034, 120.676883299047, 118.52201739303]"
C1=CC2=NC=CC2=C1,"[None, None, None, None, None, None, None, None, None, 114.121296776047, 116.209646728018, 114.308921967037, 116.916849371016, 112.478478214022]"
C1=CC2=CC=CC2=C1,"[None, None, None, None, None, None, None, None, None, 114.441953875023, 115.086405618001, 113.156815443021, None, None, None]"
C1=Cc2cccn2C1,"[None, None, None, None, None, None, None, None, None, 115.886479593049, 115.663713898041, 117.931531424023, 117.152165246029, 118.015617630024, 72.9247034170458, None]"
c1cn2[nH]ccc2n1,"[None, None, None, None, None, None, None, None, None, 114.531060153012, 119.866141671025, 72.7151154110399, 117.80540211502, 119.937677697023]"
C1=Cc2cncn2C1,"[None, None, None, None, None, None, None, None, None, 115.580255201002, 116.064064640029, 115.731484870013, 115.491776432012, 73.5992755920191, None]"
c1cn2cc[nH]c2n1,"[None, None, None, None, None, None, None, None, None, 115.110878469046, 120.36877638004, 120.385091614035, None, 87.3429777100263]"
C1=Cc2nccn2C1,"[None, None, None, None, None, None, None, None, None, 115.924757642024, 116.881708867034, 115.293483588013, 119.263105522014, 78.1606385130241, None]"
C1=Cn2cccc2C1,"[None, None, None, None, None, None, None, None, None, 116.808917823039, 116.71353645503, 118.555902879051, 117.194208349029, 117.723825945048, 71.9131589090315, None]"
C1=NC2=CN=NC2=N1,"[None, None, None, None, None, None, None, None, None, 112.954757544996, 117.548123424992]"
c1nc2nncn2[nH]1,"[None, None, None, None, None, None, None, None, None, 114.733118051001, 118.547745262001, 79.2863896589998]"
C1=NC2=NC=NC2=N1,"[None, None, None, None, None, None, None, None, None, 112.347956341995, None]"
c1cc2[nH]ccn2c1,"[None, None, None, None, None, None, None, None, None, 116.738636815038, 119.195334550042, 75.0908644850342, None, None, 119.434415479045]"
c1cnc2cnncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.617157703028, 105.758484333009, 107.892014933009, 106.204015723026, 111.712917234028]"
C1=NOCc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, 107.155319367014, 79.2456015739958, None, 106.908708329995, 112.763994809014, 111.314449019]"
c1cc2ccncc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.330394378, 112.932167221018, None, None, 105.165488328008, None]"
c1ccc2ncncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.596200560002, 110.914098277012, 113.628702211007, 106.985891937014, 104.305173489005, 111.773785607017]"
c1ncc2cnncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 107.725097539038, 105.212551503032, 106.670882419024, 108.178786546034]"
c1ccc2nnncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.532194642021, 111.357119631035, 114.154554753035, 104.394907276028, 112.359879013]"
c1cc2ncncc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.416363111033, 114.633344120039, 107.000952153011, 104.605122791032, 105.202511359022]"
C1=Cc2ccccc2CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 114.477721888039, 111.570472691031, 111.118038702032, 111.464423670014, 111.169494440045, 79.1652804220202, None]"
C1=CC2=COC=CC2=CO1,"[None, None, None, None, None, None, None, None, None, None, None, 111.845949142014, 113.929906531031, 113.837035199016, None, None, None]"
c1nncc2cnncc12,"[None, None, None, None, None, None, None, None, None, None, None, 107.315334162002, None, None, None]"
C1=NOCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 108.634985589023, 79.0328760230335, None, 111.127451337008, 112.528051425004, 106.952006451028]"
C1=CNC2=COC=CC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 100.641775947015, 57.664939555014, 96.8227561729909, 111.294996240013, None, None]"
C1=Cc2ncccc2CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 115.981233451989, 106.165110165017, 112.652298207011, 110.567713308995, 78.5484390750081, None]"
c1cnc2ccncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.607745068016, 104.908837147014, 114.238013450002, 107.486016609999, 104.843576211001, 111.177024548026]"
c1ccc2nnccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.214675088038, 111.335784325018, 113.743536358038, 109.509733135026, 111.078505635025, 111.921877731036]"
c1cc2cncnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.781573349002, 112.613392649002, 104.587552539005, 107.56257270802, 106.897413168023]"
c1cnc2cnccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.236259740027, 105.414609401021, 106.635114406043, 107.512999497038, 112.25696753701, 111.261738263026]"
C1=Cc2cnccc2CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 114.898780427011, 106.204643232024, 106.347087775021, 112.275165298, 78.1637760580162, None]"
C1=c2ccccc2=NCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.564575764038, 111.841556579025, 109.810937455015, None, 55.8024928430435, None]"
C1=c2ccccc2=COO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.271150898038, 110.909078205025, None, None, None]"
C1=Cc2ccncc2CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 114.972826489038, 112.730736832027, 106.111144391011, 105.878338552028, 80.1385468810242, None]"
c1cc2cnncc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.472838920997, 113.351970741992, 106.562323362013, 106.625701770996, 105.775427076002]"
C1CC2C3CCCC2C3C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 92.961693296037, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
c1cc2cnccc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.701252196991, 112.838668380004, 105.215689048024, None, None, None]"
C1=NCOc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 72.6693072540129, None, 113.699610728006, 110.940453655017, 112.244417357006, 111.584277888997]"
C1=COC2=NCN=CC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, 115.311681349003, 111.171376967005, 54.1508891550043, None, 100.844461354003, 111.043365131007]"
c1cc2nccnc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 109.861138175031, 112.826118200036, 106.116791972032, 105.663730474035]"
c1cnc2ncncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.954757544996, 104.572492323007, 106.857880101016, 104.388004677009, 111.131843899997]"
c1cc2c(cn1)OCOC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.147789259033, 111.887992245014, 106.988401973007, 94.9389741550029, None, 82.8688385400151, None]"
c1ncc2ncncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 108.011241643029, 106.271159186035, None, None]"
c1nnc2ncncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 110.253958809038, 108.080267633033, 106.290611965021]"
C1=Cc2cncnc2OC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.283073569008, 106.242293772001, 107.122061389991, 73.106053518016, None]"
c1cnc2ncnnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.910204406002, 105.020533749018, 108.820728253018, 113.248431757004]"
c1ncc2nnncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 108.141136006022, 106.928161109017, 106.385993332994]"
C1=NCc2ccccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, 106.904943276004, 76.6634020390233, None, 111.186437183002, 111.821476291004, 111.47195377803, 113.445469583006]"
c1cnc2ncccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.650415680016, 104.375454497005, None, None, 110.775418788006, None]"
c1cnc2cnnnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.604607523024, 106.146284895029, 106.246686335025, 113.659450152036]"
c1cc2cncnc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 109.96216712399, 110.950493798992, 104.58567001201, 107.531824766991]"
c1cnc2cnncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 106.510240115037, None, 107.833029087015, None]"
c1ccc2nncnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.153179206015, 111.604985686016, 113.723456070017, 108.972585431027, 113.692080620025]"
C1=Cc2cccnc2OC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.782321387024, 111.013244699011, 113.317457747008, 106.47070704803, 71.8096199240075, None]"
c1ccc2c(c1)COCO2,"[None, None, None, None, None, None, None, None, None, None, None, 111.964548343035, 111.195222309016, 113.29863247702, 110.90719567803, 83.005007993028, None, 94.6597326500302, None]"
c1cnc2cccnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.105110359001, 105.303540308016, 112.743287012031, None, None, None]"
c1cc2nccnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.629716171029, 114.062310930018, 105.602862101046, 106.19460308805, 106.581776141035]"
C1=COc2ccccc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.351093887022, None, 113.203251109011, 111.33892187001, 111.835908998039, 110.915353295009, 73.7812532020234, None]"
c1ncc2cncnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 106.98965699104, 104.747567334029, None, None]"
C1=CCN2COC=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.539097241004, None, None, None, None, None, None]"
C1COC2=C(O1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 95.5256950700197, None, None, None, None, None, None, None]"
C1=Nc2cncnc2OC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.612145919002, 107.528687221999, 73.7950584000242, None]"
C1=COc2ccccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 113.356363305017, 112.023534189029, None, None]"
c1ncc2nncnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 107.53433480302, 106.606876501043, 108.997685791035]"
C1=COC2=CC=COC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, 113.948731801019, 113.466177379989, 114.688564912006, None, None, None]"
C1=CC2=CCC=CN2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.718942978005, 112.292108041029, 112.142133390015, 65.4065180880154, None, 110.822481963029, None, None, 114.797751478016]"
C1=CC2=NCC=CN2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.327377361995, 114.087411290026, 68.6068139879968, None, 110.661839659007, None, None, 114.962786345027]"
CCCCCCN=C=O,"[89.293275681989, 87.6077865079998, 88.02759002901, 89.5957350200101, 82.4314647670136, 93.55782684603, None, None, None, None, None, 97.0863099530389, None, 97.3479812060203, None, 97.4163796870259, None, 98.8489827340116, None, 90.9680972030409, None]"
C1=CC2=NCC=CC2=C1,"[None, None, None, None, None, None, None, None, None, None, 113.858998014032, 116.978345253039, 51.8554612330212, None, 109.917613985031, 109.599466922014, 114.404303335011]"
c1ccc2cocc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.046502676034, None, 111.390377608022, 118.256581086022, None, None]"
C1=c2ccncc2=CC1,"[None, None, None, None, None, None, None, None, None, None, 115.430280550024, 111.64953882501, 108.27918798603, 102.803544452015, 115.16358922502, 56.6565325920274, None]"
C1=CC2=NCN=CC2=C1,"[None, None, None, None, None, None, None, None, None, None, 114.393635682002, 117.054273842026, 51.635833083005, None, 100.771670310008, 114.259976265018]"
C1=Cc2cccnc2C1,"[None, None, None, None, None, None, None, None, None, None, 114.005835120018, 114.004580102021, 110.596578723029, 112.23500472203, 106.840309849025, 81.2668080630291, None]"
C1=CC2=NC=NCC2=C1,"[None, None, None, None, None, None, None, None, None, None, 114.165849915006, 117.549378442989, None, 47.6392282620009, None, 114.049760750014]"
C1=NCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, 107.642266351033, 78.8352106880331, None, 111.279936024016, 111.156316751007, 111.422380567013, 111.601848141023]"
C1=CC2=NC=CCC2=C1,"[None, None, None, None, None, None, None, None, None, None, 114.061055912021, 117.123927341028, 108.757977353034, 110.669997276022, 47.9661604510316, None, 113.811934839008]"
c1cc2c[nH]cc2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.68179941804, 111.917485168047, 119.032809719024, 82.6636430970338, 118.839536947013, 103.483764208045]"
C1=c2ccccc2=CC1,"[None, None, None, None, None, None, None, None, None, None, 115.101465833998, 110.837542179027, 110.457899234022, None, None, None, 79.6591300050218, None]"
C1=CC2=CCN=CC2=C1,"[None, None, None, None, None, None, None, None, None, None, 114.475839361044, 116.028924136047, 108.752957281047, 54.3140414950204, None, 101.517778511015, 115.097073271045]"
c1cc2cocc2cn1,"[None, None, None, None, None, None, None, None, None, None, 108.239654919023, 112.380586810019, 118.835771893023, 118.350079927036, 103.599853373038]"
c1cc2cnc[nH]c-2c1,"[None, None, None, None, None, None, None, None, None, None, 114.074861109986, 117.077491675003, 107.178537199991, 108.404062277, 75.0695291790168, 117.166597952992]"
C1=NCc2cnccc21,"[None, None, None, None, None, None, None, None, None, None, 108.16623636603, 78.8333281610022, None, 105.943599488006, 106.497062425999, 112.718186652023]"
C1=Cc2ncncc2C1,"[None, None, None, None, None, None, None, None, None, None, 114.115021686028, 115.925385151023, 107.048015327999, 105.12658277, 81.5554622030138, None]"
c1cc2cn[nH]cc-2c1,"[None, None, None, None, None, None, None, None, None, None, 114.250563630006, 116.276790190991, 108.101602939015, 85.6581160449998, 111.662716514013, 116.470690472001]"
C1=Cc2cnccc2C1,"[None, None, None, None, None, None, None, None, None, None, 114.421246078039, 114.64087422802, 105.912851547012, 106.11365442704, 112.078754981032, 79.967864433027, None]"
C1=NCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, 108.11980070004, 79.425069148042, None, 112.408197206021, 106.321359906015, 106.015763023037]"
c1c[nH]c2cccc-2c1,"[None, None, None, None, None, None, None, None, None, None, 114.166477424005, 113.399661426015, 72.9472937409887, 117.028545972984, 113.780559389016, 116.850960926004, 110.412091076995]"
C1=Cc2ncccc2C1,"[None, None, None, None, None, None, None, None, None, None, 113.996422485042, 115.464793545008, 106.423016364008, 112.416354823036, 110.165480040012, 81.2209999060378, None]"
c1ccc2c[nH]cc2c1,"[None, None, None, None, None, None, None, None, None, None, 110.938571128022, None, 110.955513871015, 118.678894643026, 80.7089525620465, None, None]"
C1=CC2=CC=NCC2=C1,"[None, None, None, None, None, None, None, None, None, None, 114.111884141035, 116.505203467021, 110.97747668603, 101.655830491023, 49.5305403880056, None, 114.836029527026]"
c1cc2cnncc2o1,"[None, None, None, None, None, None, None, None, None, None, 118.132961813049, 119.370409561028, 107.548140001021, 108.066462435032]"
C1=NCC2=CC=NC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 53.9293784780285, None, 115.683794186026, 108.95125012501]"
C1=NCN=C2N=NC=C12,"[None, None, None, None, None, None, None, None, None, None, 102.25447407701, 54.05990035002, None, 116.903044173015]"
c1ccc2nocc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.596200560002, 110.887742899007, 113.325615363987, 117.350458089992, 111.765000481004]"
C1=NCC2=CN=NC2=N1,"[None, None, None, None, None, None, None, None, None, None, 99.1539521080264, 50.8451717430037, None, 116.881708866998]"
c1nncc2[nH]ncc12,"[None, None, None, None, None, None, None, None, None, None, 107.007854751994, 106.555420762995, 106.416741274024, 116.181408823018]"
C1=NCc2ncncc21,"[None, None, None, None, None, None, None, None, None, None, 107.67175927403, 80.7095800710092, None, 107.604615811021, 105.383233951029]"
c1cc2occc2cn1,"[None, None, None, None, None, None, None, None, None, None, 106.73300581001, 114.532942680007, 117.821717349015, 118.934918315022, 105.898418840013]"
c1ccc2[nH]ncc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.743037666024, 111.174514512032, 112.443337710039, 100.907839763021, 115.237635287047, 111.727977450026]"
C1=NCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, 108.757349844036, 80.1178390840408, None, 110.344947614022, 112.466555543052, 106.943848834048]"
c1cc2nocc2cn1,"[None, None, None, None, None, None, None, None, None, None, 108.136743442997, 114.268761391032, 117.388108630004, 104.160846419012]"
c1cc2cnncc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, 117.781556773009, 118.783061137013, 106.817092016012, 106.223468502012, 99.572500611004]"
c1ccc2oncc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.052399603027, 111.308173929016, 114.029680462029, 115.154804099042, 112.23123966804]"
c1cnc2c(c1)CN=N2,"[None, None, None, None, None, None, None, None, None, None, 112.892006645012, 107.322864269983, 110.499314827989, 83.0552087130083, None]"
c1cnc2cocc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.369291648012, 104.657206038008, 119.081127912009, 117.790969408021, 110.349340177011]"
C1=c2ccccc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 115.146646482027, 110.757221027016, 110.835659652032, 110.048763366021, 112.548759222023, 62.3518042760231, None]"
c1ncc2cocc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.169124565015, 102.834919902007, 117.876938141018, 119.588155184013]"
C1=c2cccnc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 114.756963393012, 109.710536015019, 112.19672667302, 102.520537893016, 63.0125712529957, None]"
c1cc2[nH]ccc2cn1,"[None, None, None, None, None, None, None, None, None, None, 106.653312167033, 112.966052707004, 95.3242646810289, 117.532435700032, 118.406555737036, 105.282832511033]"
c1cc2[nH]ncc2cn1,"[None, None, None, None, None, None, None, None, None, None, 106.924396055026, 113.520143154031, 103.089061047007, 115.516249283021, 105.324875613998]"
C1=c2cnccc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 115.256460557035, 102.947871522007, 108.026301859026, 113.29863247702, 61.2015802790379, None]"
COc1cc(O)ccc1N,"[54.8216962759872, 102.994307187997, None, None, 111.853479249995, None, None, None, 106.753713606993, None, 97.0354817240245, None, None, 112.201746745043, 77.5048916080032, 112.44082767401, 111.851596722999, None, None]"
c1cnc2[nH]ccc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.688693729026, 106.849722484036, 99.331537155006, 117.22997636201, 117.885095758033, 110.792361531034]"
C1=CC2=CC=NC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 110.129712026995, 109.930164164999, 115.939817858022, 108.469323213014, 58.2667206860284, None]"
c1cc2c(cn1)CN=N2,"[None, None, None, None, None, None, None, None, None, None, 106.769401332025, 114.35410261503, 106.183935435005, 81.2686905900244, None]"
c1cc2c(cn1)N=NC2,"[None, None, None, None, None, None, None, None, None, None, 106.615034118023, 112.370546666009, 107.36490737302, 82.2632923550102, None]"
c1cnc2c[nH]cc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.199864218012, 104.654696002014, 119.558034752018, 82.8537783240174, 118.250933505001, 109.917613984995]"
c1cnc2[nH]ncc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.093437034039, 106.662097293046, 106.52341780404, 114.831009455039, 110.998184483014]"
c1cc2cc[nH]c2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.157201894045, 112.465928034053, 118.45361891206, 117.234996434033, 96.9093524150576, 104.699876650042]"
c1ncc2cn[nH]c2n1,"[None, None, None, None, None, None, None, None, None, None, 107.651678986009, 105.119052662019, 115.173001859996, 108.381471953021]"
C1=c2cncnc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 114.817204257038, 102.061201305034, 105.904066421034, 61.9909866010067, None]"
C1=Nc2ccccc2C1,"[None, None, None, None, None, None, None, None, None, None, 107.867542082035, 113.016253427019, 111.163219350025, 111.370297320037, 111.015754735041, 83.5132902830288, None]"
c1ncc2cc[nH]c2n1,"[None, None, None, None, None, None, None, None, None, None, 107.495429245011, 105.066969415007, 118.175632425013, 117.624679523013, 100.270918128024]"
c1cc2cn[nH]c2nn1,"[None, None, None, None, None, None, None, None, None, None, 109.580641652026, 111.485758976031, 115.501189067023, 113.72659361501]"
c1coc2cccc-2c1,"[None, None, None, None, None, None, None, None, None, None, 114.597576107022, 112.515501245, 117.778419228017, 113.860253032029, 116.818330458015, 110.627954173021]"
C1=Nc2ncccc2C1,"[None, None, None, None, None, None, None, None, None, None, 107.627833643998, 106.613151591027, 112.720069179018, 110.258978881025, 84.655356662999, None]"
C1=Nc2ccncc2C1,"[None, None, None, None, None, None, None, None, None, None, 108.138625970028, 114.058545876027, 106.183935435005, 105.776682094035, 83.2396963590062, None]"
c1ncc2c(n1)N=NC2,"[None, None, None, None, None, None, None, None, None, None, 108.15996127601, 105.767896968021, 83.0991343430044, None]"
c1ncc2[nH]ncc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.116663155012, 104.339686484024, 104.268777967025, 116.517753647025]"
c1cnc2cn[nH]c2c1,"[None, None, None, None, None, None, None, None, None, None, 112.440200165011, 106.564205889008, 116.005078794035, 103.002464805012, 111.46191363402]"
c1cnc2ccoc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.570722037003, 106.769401332025, 119.433160461012, 117.220563726999, 112.657945788032]"
c1ncc2ccoc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.003711535012, 105.880848588021, 118.781178610018, 117.910196118005]"
c1cnc2cc[nH]c2c1,"[None, None, None, None, None, None, None, None, None, None, 112.455260381045, 106.111144391046, 119.022142066016, 117.127064886021, 96.5554373390237, 110.986261812044]"
c1cnc2c[nH]cc2n1,"[None, None, None, None, None, None, None, None, None, None, 105.42151200004, None, 119.103718236024, 84.7582681390245, None]"
C1=NCC2=NN=CC2=N1,"[None, None, None, None, None, None, None, None, None, None, 102.601486554026, 55.3349986380467, None, 112.890751627051]"
c1cnc2[nH]ncc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.714429885993, 107.548140001021, 107.999946481022, 115.568332529997]"
C1=NCC2=NC=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, 102.57136612203, 64.8197971730343, None, 112.609000086013, 111.977726032002]"
c1ncc2c(n1)CN=N2,"[None, None, None, None, None, None, None, None, None, None, 108.056422291022, 106.694727761035, 84.0234551000249, None]"
c1cnc2occc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.950992491042, 107.390007733028, 117.298374843016, 118.420360935037, 111.342059415037]"
C1=Nc2cccnc2C1,"[None, None, None, None, None, None, None, None, None, None, 107.59081061302, 112.223082050989, 112.291480531994, 107.243798136005, 86.0860771829894, None]"
c1ccc2c(c1)=NCN=2,"[None, None, None, None, None, None, None, None, None, None, 110.433426383013, None, 112.492910921021, None, None, None]"
C1=c2ncccc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 116.337031055018, 103.838306793042, 111.194594800017, 111.596200560038, 64.1703253580332, None]"
c1ncc2[nH]ccc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.404440440027, 104.072367650022, 99.0033499480142, 117.238133979025, 119.322718877042]"
c1cnc2oncc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.49629781202, 107.139004133019, 114.741275668016, 111.630086046024]"
c1cc2ncoc2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.088803413004, 114.34406247102, 116.606859925014, 106.751831079998]"
c1cnc2[nH]cnc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.558807653994, 108.507601262024, 108.76738998801, 113.671372823006]"
c1cc2ocnc2cn1,"[None, None, None, None, None, None, None, None, None, None, 106.731123283015, 114.543610333016, 116.852843453035, 107.125826444017]"
c1cnc2ocnc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.992408085044, 107.962923450044, 116.062182113034, 112.868788812035]"
c1cc2n[nH]nc2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.850599339006, 113.845820324994, 106.299397090999, 105.46543763]"
NNC1=NC(=O)NC(=O)C1,"[82.366203831, 92.8324264420423, None, None, None, None, None, None, None, None, 84.937108204001, None, 77.7069495060638, 119.05100748005, 90.1918685700032, None]"
c1ccc2onnc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.263870136029, 111.432420711023, 114.222325725006, 113.858370505033]"
c1nc2cnncc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, 115.119663595024, 108.082150160028, 106.639506969032, None]"
c1ncc2c(n1)=NCN=2,"[None, None, None, None, None, None, None, None, None, None, 106.707905450002, 103.25346840502, 66.8974794720321, None]"
c1cnc2n[nH]nc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.603980014026, 105.683810762019, 108.278560477032, 112.152173534025]"
CC(=O)N1CCC(N)CC1,"[85.836956110012, None, 93.3218834620193, None, None, None, 87.3994535200264, None, None, None, 98.3174826110337, None, None, None, None, None, None, 89.2066794400293, 99.4978270400142, None, None, None, None, None]"
c1ccc2ocnc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.64577377102, 111.569845181997, 113.578501490991, 116.302518059998, 113.372051030013]"
c1ncc2nnoc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.373314336006, 107.117668827038]"
C1=NCC2=NC=NC2=N1,"[None, None, None, None, None, None, None, None, None, None, 106.233508646023, 61.9709063130217, None, 112.461535470993]"
c1ccn2ncnc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.80516105701, 114.207265509009, 115.825611220025, 115.775410500009, 114.55992556701]"
c1cc2cnccn2c1,"[None, None, None, None, None, None, None, None, None, None, 117.334142855997, 118.488759416007, 105.270909839992, 109.789602148998, 114.50344975701, 119.061675132987]"
c1cnc2cncn2c1,"[None, None, None, None, None, None, None, None, None, None, 114.911330607015, 105.792997327994, 116.579249529013, 115.818081112008, 112.658573296995]"
c1ncn2nccc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.332526251038, 109.27818231404, 115.242027850036, 120.900276503018]"
c1ccn2nncc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.197981691017, 113.965674544012, 116.421744770018, 118.025030265036, 113.257844392016]"
c1ncn2cncc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.650045805021, 106.665234838039, 116.044611861043, 117.127064886021]"
c1cc2nncn2cn1,"[None, None, None, None, None, None, None, None, None, None, 109.825997671013, 115.759095266014, 118.683287206015, 108.328133688013]"
c1ccn2cnnc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.968313397026, 114.025915408039, 114.051643277009, 118.459894002008, 114.664719570031]"
c1cc2ncnn2cn1,"[None, None, None, None, None, None, None, None, None, None, 109.088674596019, 115.544487188021, 116.10987279702, 110.501824864019]"
c1cnn2nnnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 110.222583359117, 114.586280945122]"
c1cc2cnncn2n1,"[None, None, None, None, None, None, None, None, None, None, 116.045239370005, 120.341793493001, 107.423265710015, 111.874187047014]"
c1cnc2nccn2c1,"[None, None, None, None, None, None, None, None, None, None, 115.18931709399, 105.488027954014, 114.490272068008, 119.579370058, 112.099462778016]"
c1cnc2nncn2c1,"[None, None, None, None, None, None, None, None, None, None, 115.479226252043, 105.65933791101, 117.90831359101, 112.552524276013]"
c1ccn2ccnc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.827123872025, 113.815699892999, 113.569088856015, 119.879319360027, 114.532315171008, 114.207265509009]"
c1ccn2cccc2c1,"[None, None, None, None, None, None, None, None, None, None, 111.989021194009, 113.532693334, 113.704630799994, 118.895385248015, 117.051763805997, 118.326234584989, 112.522403844018]"
c1cc2ccnn2cn1,"[None, None, None, None, None, None, None, None, None, None, 109.209783832999, 113.933044075988, 120.064434514988, 115.315446402993, 110.301649492989]"
c1cnn2cnnc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.42162424103, 109.551776238027, 119.744404925011, 114.198480383031]"
c1cnc2cccn2c1,"[None, None, None, None, None, None, None, None, None, None, 114.814694221009, 105.586546867015, 119.205374694017, 117.031683518012, 118.601711036007, 112.31344334701]"
c1cc2nccn2cn1,"[None, None, None, None, None, None, None, None, None, None, 109.318342890117, 115.284698462106, 114.949608656132, 120.328615804106, 108.093445322107]"
c1cn2cnnc2cn1,"[None, None, None, None, None, None, None, None, None, None, 110.49115721101, 114.763238483032, 119.106855781016, 107.132729043035]"
c1cn2cncc2cn1,"[None, None, None, None, None, None, None, None, None, None, 110.120299392019, 114.953373710015, 117.001563086016, 115.71830718101, 105.341190847993]"
c1ccn2nnnc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.172881331009, 114.349710052006, 116.352091271015, 115.046872551029]"
c1cnc2ccnn2c1,"[None, None, None, None, None, None, None, None, None, None, 115.174256877993, 105.860140791002, 120.590287057016, 115.12091861302, 114.820969310993]"
c1cn2ccnc2cn1,"[None, None, None, None, None, None, None, None, None, None, 109.863648211025, 114.199735401028, 120.147265703029, 114.819086783998, 106.922513528031]"
c1cnn2cccc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.50257290204, 108.575372234031, 120.149775739022, 117.252566686025, 118.004949977016, 111.988393685011]"
c1cc2ccncn2c1,"[None, None, None, None, None, None, None, None, None, None, 117.148400192002, 118.570963095013, 113.63372228303, 109.544873639009, 107.814203817027, 119.305776134013]"
C1=Cc2cocc2C=CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.400795915024, 117.972947018025, None, None, None]"
c1cnn2ccnc2n1,"[None, None, None, None, None, None, None, None, None, None, 106.576756069012, 110.258978881025, 120.848820765005, 114.544865351012]"
c1cncc2cccc-2c1,"[None, None, None, None, None, None, None, None, None, None, None, 108.832650924024, 100.471721008017, 100.935450159023, 116.250434813022, 114.432541240011, 116.147523336997, 107.271408532006]"
c1ccc2ncnc-2cc1,"[None, None, None, None, None, None, None, None, None, None, None, 106.932553672041, 107.714429886029, 109.512870680019, 112.328503563044, None, None]"
c1cn2nnnc2nn1,"[None, None, None, None, None, None, None, None, None, None, 113.36703095799, 114.613263832018]"
c1cnc2ncnn2c1,"[None, None, None, None, None, None, None, None, None, None, 115.543232170024, 105.988152627, 115.740897505025, 114.682917331021]"
c1cnc2nnnn2c1,"[None, None, None, None, None, None, None, None, None, None, None, 106.483257227999, None]"
c1ccc2nnnc-2cc1,"[None, None, None, None, None, None, None, None, None, None, None, 106.589933758015, 108.316211017008, 109.828507707006, None, None]"
C1=CC=C2OCC=C2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 108.296130729023, 106.463804449012, 110.97371163204, 62.1014281850132, None, 116.605604907017, 108.004966553009, 106.300652109032]"
c1cnn2cnnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 110.52567020603, None]"
c1ccc2cccc-2cc1,"[None, None, None, None, None, None, None, None, None, None, None, 106.296887055005, 107.890759915012, 106.854115047025, 116.155680954012, 114.066703493007, None, None, None]"
C1=CC=C2COC=C2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 106.956399014017, 106.796384219028, 108.180669073029, 58.4154403190096, None, 115.168609297007, None, 107.179164709025]"
c1ccc2cccc-2nc1,"[None, None, None, None, None, None, None, None, None, None, None, 107.210540159017, 107.873189663021, 107.442090980003, 115.723327252998, 113.716553470999, 117.361125743, 102.114539570007]"
c1ccc2ccnc-2cc1,"[None, None, None, None, None, None, None, None, None, None, None, 106.672137437021, 107.750825408009, 106.916238438011, 117.32912278401, 111.057797838042, 109.394898988031, 107.701879706025]"
C1CC[C@H]2O[C@H]2[C@H]2O[C@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.5466522130103, None, 96.5548098299897, None, 93.2603875799962, None, None, None, None, None, 93.2503474359859, None]"
C12C3C4C1C1C2C3C41,"[None, None, None, None, None, None, None, None, None, None, None, None, 103.529572365037, None, None, None, None, None, None, None]"
C1C[C@H]2O[C@H]2[C@H]2O[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, 95.383250526987, None, 95.375720419006, None, None, None, None, None]"
C1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 96.5121392180261, None, 92.9177676660408, None, None, None, None, None, 91.9677190400139, None]"
C1C[C@@H]2C[C@@H]3CC[C@@H]3C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.5339732160222, None, 98.0652239929929, None, None, 94.0228110149975, None, None, None, None, None, None, None, None, None, None]"
C1C[C@@H]2CC3=C(O3)[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.4791305870102, None, 93.7536096540351, None, None, 80.2998166940094, None, None, 96.0873156250285, None]"
C1C[C@H]2CC[C@H]2C1,"[None, None, None, None, None, None, None, None, 97.4370874840093, None, 96.3816173459989, None, None, 97.419517232018, None, 97.4301848849911, None, None, 96.3816173459989, None]"
C1C2CC1[C@@H]1O[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, 102.268279275046, None, None, 102.564463523012, None, None, 96.4537808810307, None]"
C1CC[C@@H]2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 97.1509433800184, None, 97.1496883619859, None, 95.2966542849916, None, None, 100.150436400007, None, 100.162359071013, None, None, 95.2659063439979, None]"
C1CN[C@@H]2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 98.7278734969963, None, 91.5240701769926, None, 93.4323250459902, None, 101.240419533002, None, 99.9646937360126, None, None, 95.3236371719948, None]"
C1CCN2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 93.2446998550002, None, 93.8038103740153, None, 87.9623290929964, None, 90.8237701330129, None, 98.4731048429975, None, None, 95.0299629600229, None]"
C1CC[C@@H]2OC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 95.7365380940224, None, 94.0203009790395, None, 95.1968803540295, None, None, 94.1897284090397, None, None, 92.9416130080163, None]"
C1CC[C@@H]2NC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 96.344594315021, None, 95.7836012690106, None, 95.1303644000191, None, None, 93.3965570330091, 92.5469098470141, None, None, 94.9232864300068, None]"
C1CN2CCC1N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.815836998015, 94.2185938230382]"
C1C[C@@H]2CN[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, 95.5777783169952, None, 97.2689150720059, None, None, 90.2232440199953, None, 91.1670175560023, None, 98.5327181979897, None, 100.405832563005, None]"
C1C[C@@H]2CNN(C1)C2,"[None, None, None, None, None, None, None, None, None, 96.5177867990118, None, 97.1032526960318, None, None, 92.7577528710168, None, 86.3565335620199, 98.768661582036, None, 98.3526231150163, None]"
C1C[C@@H]2CO[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, 95.9837766400046, None, 97.4301848850267, None, None, 93.2390522740144, None, None, 98.2892447060337, None, 101.035851599019, None]"
C1CN2C[C@@H]1CO2,"[None, None, None, None, None, None, None, None, 98.7002631009947, None, 97.8455958430124, None, 103.906705274012, None, None, 94.6446724339969, None]"
C1CN2CCC1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.286468748004, 103.421013308025, None]"
C1CC2CCC1N2,"[None, None, None, None, None, None, None, None, None, None, None, None, 105.27404738502, None, None, None, None, None, 94.5505460840205]"
C1CC2CCC1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, 105.592821957, None, None, None, None, None]"
C1CN2CCN1C2,"[None, None, None, None, None, None, None, None, 97.9974530210213, None, None, None, None, None, None, None, 104.434440342999, None]"
C1CC2CCC1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, 105.792369818995, None, None, None, None, None, 103.413483200009, None]"
C1C[C@@H]2CON(C1)C2,"[None, None, None, None, None, None, None, None, None, 96.2755683250169, None, 97.0888199890325, None, None, 93.8653062560028, None, 97.9196419050038, None, 98.6550824530375, None]"
C1CN2CCN(C1)C2,"[None, None, None, None, None, None, None, None, None, 96.4443682460188, None, 97.6648732510406, None, 95.5928385330285, None, None, None, None, None, None, None]"
C1CC2NCC1CN2,"[None, None, None, None, None, None, None, None, None, None, None, 97.0618371020293, None, 97.0618371020293, None, None, None, 101.707913738034, None, None, None]"
C1CN2CNCN1C2,"[None, None, None, None, None, None, None, None, None, 95.0023525640212, None, None, None, 91.6778098819968, None, 94.9621919880156, None, None, 99.7858536710004, None]"
C1NCC2CNCC1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.3742077670053, None, None, None, None, None, None, 98.813842230029, None]"
C1C[C@H]2CC[C@@H](C1)N2,"[None, None, None, None, None, None, None, None, None, 95.8469796780289, None, 97.5418814870301, None, None, 96.6043830410429, None, 96.5485347400412, None, None, 97.5845520990294, None, 92.9020799410448]"
C1CN2CCC1CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.544512052011, 93.157476104042, None]"
C1CC2CCC1CN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 98.3858810920037, None, None, None, None, 101.121192823018, 89.7682999950025, None, 91.1507023220079]"
C1CN2CCC1NC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5895721710167, 91.2485937260461, 91.9840342740441, None]"
C1CC2CCC1CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.29025866602, None]"
C1CC2CCCC(C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6363860000334, None, None, None, None, None, None, None, None, None, 99.2047803370407, None]"
C1CC2CCCC(C1)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.4227835940298, None, None, None, None, None, None, None, None, None, 93.9782578760029]"
C1C[C@@H]2CCN[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 92.5789128060403, None, 95.5746407720388, None, None, 96.1450464530255, None, 85.6386632660132, None, 93.4279324830369, None, 95.5250675610213, None, 100.492428805036, None]"
C1C[C@H]2COC[C@@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, 95.903455488029, None, 96.7838506150178, None, None, 94.1050146940396, None, 94.0905819870404, None, None, 96.7531026740241, None, 93.5484142110181]"
C1CC2CCCN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8788538199997, None, None, None, None, None, None, None, None, 99.148304527005, None]"
C1C2CC3CC1CC(C2)C3,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.8910258370125, None, 98.813842230029, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1C2CC3CC1OC(O2)O3,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.065215704996]"
C1C2CC3OC1OC(C2)O3,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.8006645410266, None, None, None, None, None, None, None]"
C1OCC2COCC1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.5637154850262, None, None, None, None, None]"
C1CC2CCCC(C1)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8137217010059, None, None, None, None, None, None, None, None, None]"
C1C2CN3CC1CN(C2)C3,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.8324181540456, None, 100.560827286041, None, None, None, None, None, None, None, None, None, 100.515019129014, None]"
C1C2CN3CN1CN(C2)C3,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.4982052030055, None, 101.707286229, None, None, 100.441600576021, None, None, None, None, None, None, None]"
C1NCN2CNCN1C2,"[None, None, None, None, None, None, None, None, None, None, 90.0199311040092, None, 92.6140533100229, None, None, None, None, None, None, None, 100.058820086025, None]"
C1NC[C@@H]2COC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 90.2000261870182, None, 94.6666352490128, None, None, None, 91.6338842520364, None, None, None, None]"
C1CN2CCCN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, 94.7965296120058, None, 94.3051900649979, None, None, None, None, None, None, None, None, None, 100.335551555004, None]"
C1CO[C@@H]2CCC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 96.1324962730215, None, 95.0751436080158, None, None, 98.8853782560267, None, 97.2689150720416, None, 96.2115624070359, None, None, 96.6476811620405, None]"
C1CC[C@@H]2CCC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, None, 94.1376451620286, None, 94.1796882650294, None, 93.2120693870112, None, None, 95.5903284969992, None, 95.9003179430013, None, 95.5633456100317, None, None, 93.2377972560176, None, 94.655967596004]"
C1CC2CCCC(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.1111692550363, None, None, None, None, None, None, None, None, None, 93.3381986960495, None, None, None]"
C1CCCNOONCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 83.078426546021, None, None, None, None, None]"
C1CC2CCC(CC2)N1,"[None, None, None, None, None, None, None, None, None, None, 88.1279914690418, None, 96.9350802840283, None, 95.9793840770157, None, None, None, None, 92.4195255200147, None, None, None, None, 92.8474866580399]"
C1CN2CCC(CC2)N1,"[None, None, None, None, None, None, None, None, None, None, 87.9234235350233, None, 92.6667640660325, None, None, None, None, None, 92.6115432740293, None, None, None, None, 92.6259759810285]"
C1CC2CCN(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, 95.1655049040017, None, 95.3970557249878, None, 95.7723061070035, None, None, None, None, 92.2256252390049, None, None, None, None, None]"
C1CC2C3CCC1CCC23,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.2622701070271, None, None, None, None, None]"
C1NN2CNN1COC2,"[None, None, None, None, None, None, None, None, None, None, 89.4765083100258, None, 87.9309536430043, None, None, None, 94.7268761130034, None, None, None]"
C1CN2CCN(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, 95.4805144219911, None, 92.2789635040129, None, 92.5632250810086, None, None, None, None, None, None, None, None, None]"
C1CN2CCCN(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 94.1809432830263, None, 89.0203092670361, None, None, None, None, None, None, None, None, None, 94.7657816710121, None, None, None]"
C1CN2CCC1CNC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9350802839926, 89.7036665679873, None, 94.3830011810155, 90.646812594996, None]"
C1CC[C@@H]2C[C@H](C1)CO2,"[None, None, None, None, None, None, None, None, None, None, 96.5723800820166, None, 95.2433160200193, None, 97.36617896701, None, None, 98.0840492630167, None, None, 96.3659296210028, None, 92.4647061680076, None]"
C1C[C@@H]2CC[C@H](CN1)N2,"[None, None, None, None, None, None, None, None, None, None, 89.7883802830231, None, 95.4874170210093, None, None, 95.294771758032, None, 94.3830011810155, None, None, 88.3582872720311, None, 94.1175648740079, 92.8399565500233]"
C1CN[C@@H]2CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 95.2401784750272, None, 86.8874061759994, None, 92.2538631440049, None, 93.8766014180099, None, 93.3494938580209, None, None, 94.8630455660163, None, 96.9852810040086, None]"
C1CC[C@@H]2CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 94.8454753140249, None, 94.7946470850106, None, 94.8498678770138, None, None, 93.2980381200438, None, 93.2955280840145, None, None, 94.812844846036, None, 97.0492869220253, None]"
C1CC[C@@H]2CC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, 95.3085769560328, None, 95.3048119020423, None, 94.371706019044, None, None, 94.6942456450144, None, 94.6904805910239, None, None, 94.3660584380226, None]"
C1C[C@@H]2OC[C@H](CO1)O2,"[None, None, None, None, None, None, None, None, None, None, 95.3757204190417, None, 97.7897475420464, None, None, 93.7642773070438, None, None, 93.7881226490193, None]"
C1CC[C@@H]2CC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, 94.7488389280192, None, 94.7739392880272, None, 94.7896270130233, None, None, 93.6086550750087, None, 93.638775507004, None, None, 94.8304150980273, None, 92.1528341950103]"
C1OC2CC1C2,"[None, None, None, None, None, None, None, 95.7798362150201, None, 107.386242679037, None, None, 108.318093544039, None, None]"
C1OC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, 92.9071000130321, None, 92.898942396017, None, None, 108.064579908037, None, None]"
C1NC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, 91.0076302699946, None, 92.6153083280019, 90.9944525809922, None, None, 105.929166781006, None, None]"
C1CC2CC1C2,"[None, None, None, None, None, None, None, None, None, None, None, 106.93067114501, None, None, None, None, None]"
C1C[C@@H]2CN2C1,"[None, None, None, None, None, None, None, 92.9811460750057, None, 92.6391536699952, None, None, 103.907332782992, None, 92.3718348359924, None]"
C1CC2[C@@H]3CC1C[C@H]23,"[None, None, None, None, None, None, None, None, None, None, 95.4303137020108, None, 91.3577802920201, None, None, None, 96.9369628110236, None, None, 96.9388453380188, None, None]"
C1C[C@H]2C[C@H]2C1,"[None, None, None, None, None, None, None, 95.8118391739928, None, 95.6480593249961, None, None, 105.775427076002, None, None, 95.6618645229969, None]"
C1C[C@@H]2O[C@@H]2CN1,"[None, None, None, None, None, None, None, None, 91.8654350730225, None, 97.7859824880202, None, None, None, 85.5928551090219, None, 93.6074000570118]"
C1C[C@@H]2O[C@@H]2CO1,"[None, None, None, None, None, None, None, None, 98.0463987230048, None, 97.8273980820226, None, None, None, 90.4177718100035, None]"
C1CN[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, 96.7938907590281, None, 89.716216748027, None, 89.8517586920058, None, 105.663730474035, None, None, 92.9196501930361, None]"
C1OOC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, 93.2227370400199, None, 93.2497199270232, None, None, 107.796633565, None, None]"
C1CCN2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, 96.2448203840232, None, 96.7505926380304, None, 91.4707319120203, None, 102.082536611016, None, None, 94.0391262490276, None]"
C1CC2CN(C1)C2,"[None, None, None, None, None, None, None, None, 92.5199269600109, None, None, None, 101.911854163019, None, None, 95.3462274960091, None, None, None]"
C1CC[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, 95.7352830760256, None, 95.7453232200002, None, 94.386766235006, None, None, 106.621936717005, None, None, 94.3679409650178, None]"
C1C[C@@H]2C[C@@H]2CN1,"[None, None, None, None, None, None, None, None, None, None, 93.7354118930453, None, None, 106.695982779032, None, None, 87.3981985020295, None, 94.0880719510467]"
C1CC2CC(C1)C2,"[None, None, None, None, None, None, None, None, 92.6008756210205, None, 95.9524011900125, None, 101.778822255034, None, None, None, None, None, None, None]"
C1CN[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, 99.455156428015, None, 91.5893311130062, None, 95.3920356530005, None, None, 96.3213764820083, None]"
C1CC[C@H]2C[C@H]2CC1,"[None, None, None, None, None, None, None, None, None, 96.8384438980226, None, 96.901822307041, None, 95.5018497280442, None, None, None, None, None, 95.4855344940141, None, 96.9005672890441, None]"
C1C[C@@H]2C[C@@H]2CC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.2346597109898, None, 91.6803199179905, None, None, 106.829642196016, None, None, None, None, None, None, None, None, None, None]"
C1C[C@@H]2C[C@@H]2CO1,"[None, None, None, None, None, None, None, None, 93.7573747080256, None, 94.1953759900255, None, None, 107.634108734018, None, None, 92.690609408008, None]"
C1CO[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, 98.4316892490307, None, 94.9728596410244, None, None, 106.968321685022, None, None, 94.0366162130339, None]"
C1C[C@@H]2C[C@@H]3O[C@@H]3C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 100.889642001996, None, 100.857011534007, None, None, 93.2698002150081, None, None, None, 93.2817228860137, None, None]"
C1CO[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, 97.6993862460248, None, 96.0164071080292, None, None, None, 96.0710003910341, None]"
C1CCC[C@H]2C[C@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 92.6084057290372, None, 91.9407361530107, None, 92.8493691850352, None, 91.2442011630215, None, None, 107.180419727022, None, None, 91.2586338700207, None, 92.8462316400431, None, 91.9237934100178, None]"
c1occ2cc3c(cc12)O3,"[None, None, None, None, None, None, None, None, None, None, None, None, 118.255953577024, None, 113.71843599803, None]"
C1NCC2CC1C2,"[None, None, None, None, None, None, None, None, 88.2177252560293, None, 91.1977654969247, None, None, 102.360523098028, None, None, None, None, None]"
C1OCO1,"[None, None, None, None, 93.5866922599928, None, None, None]"
C1CCC1,"[None, None, None, None, 98.5346007250028, None, None, None, None, None, None, None]"
C1=COC1,"[None, None, None, None, 118.110998997998, 112.429532511985, 92.0185472689926, None]"
C1CC2C3C(C1)C23,"[None, None, None, None, None, None, None, None, None, 95.621703947027, None, None, None, None, None, None, None, None, None]"
C1=CCN=C1,"[None, None, None, None, None, 115.351841925008, 115.130331248015, 79.1119421570122, None, 108.092817813001]"
C1=CN=C1,"[None, None, None, None, 108.939327453986, 96.8961747260017, None]"
C1=NCO1,"[None, None, None, None, 110.909705714005, 95.208175516001, None]"
C1=CN=CC1,"[None, None, None, None, None, 116.413587153003, 114.209775545002, 108.476225811996, 77.9391278359948, None]"
C1CON1,"[None, None, None, None, 94.9283065019942, None, 94.0786593159991, None, 75.4887051909929]"
c1cnon1,"[None, None, None, None, None, 118.570335586051, None]"
c1nnco1,"[None, None, None, None, None, 119.839158784022, None]"
c1cn[nH]c1,"[None, None, None, None, None, 119.266243067024, 115.568332530014, 110.54073042201, 118.336902238016]"
C1=NCN=C1,"[None, None, None, None, None, 109.879963445019, 78.0847099240018, None, None]"
C1=NC=NC1,"[None, None, None, None, None, 109.583779196982, 112.047379530987, 78.8552909759824, None]"
c1cocn1,"[None, None, None, None, None, 117.35485065298, 119.807783333994, 117.454624584014]"
c1nn[nH]n1,"[None, None, None, None, None, 120.031176538001, 116.033316699]"
c1ncon1,"[None, None, None, None, None, 117.625934541045, 117.915843699027]"
c1cnoc1,"[None, None, None, None, None, 120.479217963993, 115.814316058, 117.541220825974]"
C1=CN=NC1,"[None, None, None, None, None, 117.565693677001, 116.867276159999, 81.918789914006, None]"
c1conn1,"[None, None, None, None, None, 120.744654271018, None]"
c1cn[nH]n1,"[None, None, None, None, None, 118.107861453005, None, None]"
c1ccnnc1,"[None, None, None, None, None, None, 110.953003835021, None, 107.812948798994, None]"
C1=CON=CC1,"[None, None, None, None, None, None, 112.456515399006, None, 103.675781961988, 71.7336913349852, None]"
C1=CNON=C1,"[None, None, None, None, None, None, 112.467810561013, 99.2932591060313, 62.0731902800132, None]"
c1cncnc1,"[None, None, None, None, None, None, 113.503200411003, 105.468575175028, 107.145279223004, None]"
c1cnnnc1,"[None, None, None, None, None, None, 111.564825110046, 106.894275623031, None]"
C1=COOC=C1,"[None, None, None, None, None, None, 113.554656149016, None, None, None]"
C1=CCON=C1,"[None, None, None, None, None, None, 111.466933706007, 109.942714345039, 68.3809107480321, None, 107.041112729017]"
C=CCC=C,"[None, 85.7152193639983, None, None, 109.622684754991, None, 106.040863382992, 74.7200066660075, None, None, None, None]"
C1=COC=CC1,"[None, None, None, None, None, None, 111.805788566008, 111.621928429008, None, None, 73.1851196520304, None]"
C1=COCN=C1,"[None, None, None, None, None, None, 115.515621774023, None, 72.487957153007, None, None]"
C1=COCN=N1,"[None, None, None, None, None, None, 114.802144041005, 107.598340721001, 67.9454195019902, None]"
C1=COC=NC1,"[None, None, None, None, None, None, 111.984001122022, None, 106.642644514024, 75.6920181070146, None]"
C1=COCOC1,"[None, None, None, None, None, None, 113.772401772037, 109.713046051048, 94.8636730750147, None, 80.2847564780474, None]"
c1ncncn1,"[None, None, None, None, None, None, 106.62005419001, None, None]"
c1cnncn1,"[None, None, None, None, None, None, 105.084539667034, 108.62620046301, 109.020276115049]"
c1cnnnn1,"[None, None, None, None, None, None, 106.433684017017, None]"
c1nnnnn1,"[None, None, None, None, None, None, 109.389251407045]"
c1nncnn1,"[None, None, None, None, None, None, 111.278053497021, None]"
C1=COCOC=C1,"[None, None, None, None, None, None, None, 110.348712668013, 108.976350485018, 97.9817652960253, None, None, None]"
C1=CC=NCN=C1,"[None, None, None, None, None, None, None, 107.472211412034, None, 97.5255662530356, None, None, None]"
C1=CCC=NN=C1,"[None, None, None, None, None, None, None, 107.868797100032, 108.032576949046, 84.1702922060465, None, 103.008112386033, 100.845088863037]"
C1=CC=NOC=C1,"[None, None, None, None, None, None, None, 107.369927445007, 109.770776879009, None, 105.499323116022, 111.199614872005]"
C1=CCN=NC=C1,"[None, None, None, None, None, None, None, 108.728484430001, 109.189076036016, 79.6428147710273, None, 108.217064595009, 106.595581339]"
C1=NCOCO1,"[None, None, None, None, None, None, 106.037725838018, 83.2252636520426, None, 94.8316701160241, None]"
C1=CC=NCC=C1,"[None, None, None, None, None, None, None, 106.384110805999, 107.89138742401, 97.2569924010003, 74.5568543259914, None, None, 107.662346639018]"
C1CCCCCC1,"[None, None, None, None, None, None, None, 95.7930139040225, None, None, None, None, None, None, None, None, None, None, None, None, None]"
c1ccoccoc1,"[None, None, None, None, None, None, None, None, 105.019906240019, None, 109.543618621012, 107.674896819022, None, None]"
C1=CN=CC=NC1,"[None, None, None, None, None, None, None, 109.481495229991, 105.22133662901, 98.6958705380058, 96.6847041930184, 74.2437273349972, None]"
C1CCCCCCC1,"[None, None, None, None, None, None, None, None, 93.8226356440035, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1=CC=C/N=N\C=C1,"[None, None, None, None, None, None, None, None, 105.124072734042, None, 102.534970600051, 79.7959269670331, None, None]"
c1ccco[nH]cc1,"[None, None, None, None, None, None, None, None, 103.087178520012, 103.970083682995, 106.055923599007, None, 73.3972176939942, 101.259244803026, 103.431053452]"
C1=CC=C/N=C\C=C1,"[None, None, None, None, None, None, None, None, 103.874074806023, 102.913358527023, 100.747197458999, 87.3523903450025, 87.3574104170255, 104.64214582201, 101.429299742024]"
C1=COCC=C/N=C\1,"[None, None, None, None, None, None, None, None, 105.78860476504, 106.679667545038, 83.9199161150366, None, 110.082021343044, 99.9144930160324, 97.1760437400263]"
C1=C/N=C\C=N/C=C1,"[None, None, None, None, None, None, None, None, 104.87055909804, 93.55782684603, 92.9416130080163, None, None, None]"
C1=CC=COCC=C1,"[None, None, None, None, None, None, None, None, 104.717446901998, 102.910848491029, 102.267651766012, 106.650174622005, 80.4661065790175, None, 108.320603579997, 101.260499820987]"
C1=C/C=N\C=N/C=C1,"[None, None, None, None, None, None, None, None, 102.639137094002, 106.43619405301, 92.5864429140213, 78.7184940140068, 103.983888881031, 106.129969660999]"
C1=CC=NCOC=C1,"[None, None, None, None, None, None, None, None, 103.245310788005, 105.891516240994, 96.0044844370236, 74.5524617630024, None, 106.546635637017, 104.86428400802]"
C1=C\N=C/C=C\N=C/1,"[None, None, None, None, None, None, None, None, 107.095078503023, 92.7075521510366, 92.715709768016, None, None, None]"
C1=CC=CCOC=CC=C1,"[None, None, None, None, None, None, None, None, None, None, 85.2916507889976, 91.2059231140111, 89.7331594910198, 102.211175956012, 81.4036050250048, None, 103.827639139997, 92.1597367939929, 88.8659420529978, 88.6212135430093]"
c1ccc[nH]cncc1,"[None, None, None, None, None, None, None, None, None, 89.2656652860231, 93.8414609140273, 102.511752767002, 104.929544944033, None, 105.068224433004, 101.485148043026, 97.9892954040062]"
C1CCCCCCCC1,"[None, None, None, None, None, None, None, None, None, 94.5016003820371, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1=CC=NCN=CC=C1,"[None, None, None, None, None, None, None, None, None, 91.4343363900408, 100.680681505024, 77.4258254740245, 64.0718064450323, None, None, None, None]"
C1CCCCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 94.772056761032, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
c1cccocncc1,"[None, None, None, None, None, None, None, None, None, 92.5594600270181, 101.084797301003, 92.8079535909971, 107.726980065997, 100.592830244996, 103.909215310006, 95.6348816359937]"
c1cccn[nH]ccc1,"[None, None, None, None, None, None, None, None, None, 102.775306547015, 96.3834998729941, 101.734269116004, 92.2607657430231, 81.876746811023, 105.095834829006, 99.0209202000055, 98.6588475069923]"
c1ccccoccc1,"[None, None, None, None, None, None, None, None, None, 86.9275667520407, None, 98.2453190760376, 90.4284394630479, 105.430297126017, None, None, None]"
c1ccccncccc1,"[None, None, None, None, None, None, None, None, None, None, None, 16.7375475570104, 34.2350085129927, 103.030702710012, 91.5604656990078, None, None, None, None]"
C1=N\C=N/C=N\C=N/1,"[None, None, None, None, None, None, None, None, 102.062456322995, None, None, None]"
C1=CC=COC/C=N\C=C1,"[None, None, None, None, None, None, None, None, None, None, 89.2035418950015, 90.2765822850033, 91.2015305509865, 104.650303438989, 78.0527069650113, None, 91.9758766569933, 88.9901888350052, 89.873721506986]"
C1=CC=COCN=CC=C1,"[None, None, None, None, None, None, None, None, None, None, 92.5136518700267, 93.4498952980171, 93.7084290060421, 105.014886168032, 69.6873844860152, None, 82.5437888780154, 89.8724664890248, 86.3094703870318]"
c1ccncccncc1,"[None, None, None, None, None, None, None, None, None, None, None, 105.022416276013, 43.8440538299877, 41.5185054760093, 111.869166974991, None, None, None]"
C=C(C)C(=O)OCCO,"[None, 105.038731510007, 102.451511902941, None, 100.098353152996, 96.0647253010142, 87.2287710719936, 97.2682875630075, 110.503707391014, None, 88.7511079060024, None, None, 97.9303095580125, None, 94.7563690360002, None, 105.818725197]"
CC(=O)OC#COC(C)=O,"[98.9098511070363, None, 57.9630063300462, 110.979359213026, None, None, None, None, None, 97.0411293050459, None, None, None, None, None]"
C1O[C@@H]1[C@@H]1CO1,"[None, None, None, None, None, None, None, 101.034596581022, None, None, None, None, None]"
O=CC(=O)O,"[None, 80.5828232530082, None, None, None, None]"
C=CC[C@H](C(N)=O)C(C)C,"[None, 98.4680847710102, None, None, None, None, None, 87.071893822033, None, 109.576876598035, None, 105.353741028068, 83.2786019170506, None, None, 112.176646385035, None, 93.7831025770676, None, None, None, None, None, None]"
C=CCC(C)(C)C#N,"[None, 100.488036242011, 63.7781322330246, 79.2355614300211, None, None, None, 109.713673560011, None, 105.373821316017, 86.9106240090121, None, None, None, None, None, None, None]"
C=CCC1CCCCC1,"[None, 99.6088961330192, 73.9130300920117, None, None, None, None, None, None, 109.558678837046, None, 105.579016759034, 84.488439269028, None, 95.9505186630172, None, None, None, None, 97.523056217042, None, None, None, None, None]"
CCCCCCCC(N)=O,"[88.7918959910421, None, 86.5579639510107, 87.62974932298, 87.9422488049757, None, 86.993455197017, 101.384119094032, None, None, None, None, 96.623208311031, None, 97.2563648920376, None, 94.7889995039892, None, 97.2180868430272, None, 98.0576938850476, None, 92.3825024890368, None, None, None]"
C#C[C@](C)(CC)OC(N)=O,"[None, None, None, None, 92.2513531080112, None, 99.140774419024, 105.644905204011, None, 131.620012750027, 102.53936316304, None, None, 99.1112814960271, None, 100.663738762031, None, None, 113.569088856015, None]"
O=C(O)/C=C/C(=O)O,"[None, None, 104.617672971, None, None, None, None, 114.560553076044, None, None, None]"
NCC[C@H](N)C(=O)O,"[85.7177294000276, 81.4437656010104, None, None, None, None, 109.546128657006, 96.6294834010152, None, 87.2005331670292, None, 94.0265760690236, None, None, 97.7533520200312, None, None]"
N[C@H](CCCCO)C(=O)O,"[None, None, 88.1832122609381, 88.2955363719398, 86.9363518780185, 95.6154288569358, None, None, 110.933551055999, 101.534721253972, None, None, 93.1254731450158, None, 93.7241167310025, None, 93.4116172490068, None, 91.7888789749661, None, 102.546265761987, None]"
N[C@@H]1CC1=O,"[None, None, None, None, None, 91.8754752169972, None, None, None, None]"
CCC(C)(C)NC,"[89.0880802390077, 78.662018203971, 81.9062397339842, None, 80.9329732750159, 81.9093772790119, 98.808822158006, None, None, 96.3960500529625, None, None, None, None, None, None, None, 94.5850590790047, 90.1661407010324, None, None]"
CC(=O)/C=N/O,"[88.5013593239909, None, 93.8527560759988, None, 64.1182421109864, 94.7557415270375, None, None, None, 80.6072961040178]"
NCCCCN=C(N)N,"[88.8872773590153, 83.4122613339985, 91.3665654179979, 80.0663833459923, 85.2006619840133, None, None, None, 98.2980298320115, None, 90.9649596580131, None, 96.9852810040086, None, 99.3961705820212, None, 87.6102965439934, None, 100.581535082989, None, None, None]"
CNNC,"[62.0744452979743, 61.1225141450057, None, 88.7743257389973, None, None, 73.2453605160031, None, None, None, None]"
C#CCC(C)(CO)CO,"[None, 123.635588233996, 77.3065987640045, 89.3114734429787, 85.594110126983, None, None, None, 131.639465529013, 86.1695358799927, None, 101.295012816007, None, None, None, None, None, None, None, None]"
C1CC2(CCOCC2)CN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8049365750281, None, None, None, None, None, None, None, None, None, 88.2949088630128, None, 90.6411650140459]"
C1C2CC1C2,"[None, None, None, None, None, None, 105.095834829006, None, 103.687704632994, None, None, None, None, None]"
CN(C)C(=N)N,"[None, None, 93.4674655500085, None, 101.322623212008, 89.7896353010199, None, None, None, None, None, 96.8114610110194, 101.119937805021, None]"
C=C(CCCC)C(=O)O,"[None, 103.404070564997, 76.2435985179774, None, 89.0065040690353, 103.360144935001, None, None, 110.278431660012, None, 85.530731718036, None, 97.267660054009, None, 96.8365613710274, None, 100.178046796009, None, None, 112.667985932007]"
O=C1N=CN=C2NN=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.201634504016, 101.113662715037, 114.380457993035, None]"
O=C1CCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 90.0701318240252, None, 87.4590668750186, None, 110.607873885, 112.145898444005, 106.602483938019]"
C=CN1C(=O)CC[C@@H]1C,"[None, 112.144643425973, None, None, None, None, None, None, None, 111.018264771034, None, 109.703633416036, 93.0953527130205, None, 97.272680126032, None, None, 100.52694180002, None, None]"
c1cnc2nccnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.472830633036, 104.962802921021, 105.09646233804, 106.203388214027, 112.786585133029]"
CCCCOCO,"[88.9418706419845, 88.3890352130248, 86.3784963770002, None, 91.0634785710141, 99.0127625830261, 100.261505493012, None, None, 96.790753213929, None, 98.3369353900203, None, 94.0761492800411, None, 95.8388220610139, None, 102.802289434018]"
C1=NCOc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 72.0054027320483, None, 113.202623600048, 112.028554261016, 107.651678986045]"
CNC(=O)C(C)C,"[97.0310891609999, 97.9096017609934, None, 85.6342707030243, None, None, 92.7106896960286, None, None, 106.616916645018, 89.437602752017, None, None, None, None, None, None]"
CC1=CC(=O)C(=O)C=C1,"[103.471841536968, None, None, None, None, None, None, None, None, 83.0012429390018, None, None, 112.293363059025, 112.002198883011, 109.054161601]"
C1C[C@@H]2CC[C@@H]2CN1,"[None, None, None, None, None, None, None, None, None, 91.1212093990467, None, 96.5654774830341, None, None, 99.9088454350466, None, 100.173026724022, None, None, 88.5728953500243, None, 93.9594326060505]"
C1C[C@@H]2CC[C@@H]2N1,"[None, None, None, None, None, None, None, None, 88.9098676829939, None, 96.0747654450246, None, None, 95.2527286549955, None, 95.6298615640064, None, None, 90.2194789660048]"
c1cc2[nH]cnc2nn1,"[None, None, None, None, None, None, None, None, None, None, 108.461165595999, 111.199614872005, 108.532074112998, 114.311432002995]"
COC(=O)Cn1cnnn1,"[96.4299355390909, 103.051410506995, None, 86.7104486380181, 95.8639224210218, None, None, None, None, None, 99.1809349950652, None, None, 87.3975709930668, None, 119.866769180059]"
NC(=O)c1ccc(N)nc1,"[98.953149228034, None, 102.679925179042, None, None, None, 109.147660442013, None, None, None, None, None, 108.352606539023, 112.419492368028, 98.3519956060179, None, 102.213058483008]"
CCCN(CCC)C(=N)N,"[88.8433517290549, 77.7546401900148, None, None, None, None, 92.8713320000154, None, 100.463563391037, 99.24745094904, None, None, 96.3527519320718, None, 90.2928975190334, None, None, None, None, None, None, None, None, 97.2350295860201, 100.308568668072, None]"
C1CN2CCC1CN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.665621289026, 91.0841863680331, None, 91.9332060450297]"
C=CCOCCOC(C)=O,"[None, 95.7823462509068, 71.744986497028, 85.7277695439666, 85.4460180030002, 94.1991410439803, 100.490546278005, 95.7654035080209, None, 109.677278037996, None, 107.149671785993, 79.7363136120053, None, 95.1824476469946, None, 99.4626865359959, None, 97.3228808460123, None, None]"
C#CO,"[None, 125.225068530996, 125.944821353998, 71.8698607879981]"
CC(=O)CCCCC(C)=O,"[88.3413445289669, None, 86.9972202510075, 86.9702373640043, 91.8610425099979, None, None, None, None, 98.1926083199923, None, None, 89.678566208015, None, 96.9890460579991, None, None, None, None, None, None, None, None]"
Nc1cccc2c1CCC2,"[106.178915363018, None, None, None, None, None, None, None, None, None, None, 92.236920401012, None, 111.809553619998, 110.649289479003, 112.107620394995, 86.5491788249973, None, 95.32551969899, None, 87.0938566370132, None]"
CO[C@@H]1C=C[C@H](OC)O1,"[84.6340213569815, None, None, None, None, None, 84.6597492259879, None, None, 96.2592530910225, None, None, None, 115.517504301018, 115.50871917504, None, 96.2774508520122, None, None]"
O=c1cccn[nH]1,"[None, None, None, None, None, None, None, 113.993912449012, 110.621051574003, 110.123436937011, 102.282084473012]"
CC[C@H](C)N,"[89.9025869210023, None, None, None, 99.5354775799905, None, None, 97.5525491400032, None, None, 100.666876307005, None, None, 99.0020949299996, None]"
C1C2C3C1C23,"[None, None, None, None, None, None, None, 102.199880794005, None, None, None, None, None]"
C1=C\C=N\C=C/CO\C=C/1,"[None, None, None, None, None, None, None, None, None, None, 92.147814123023, None, 79.9465291270096, 91.308834590001, 110.124691955008, 76.1099391009939, None, 103.508864568018, 94.2637744709955]"
NC(=O)CCCCC(=O)O,"[102.344835372925, None, 88.1512093018762, None, 90.0726418598761, 86.973374908925, 95.5809158618803, None, 112.36113403089, 113.122302447894, None, 91.7098128408804, None, 96.7938907588854, None, 96.9714758059364, None, 90.2684246678812, None, 111.745547701875]"
C1=CN=CCN=C1,"[None, None, None, None, None, None, None, 109.04600398402, 105.794879855024, 101.799530052017, 81.1350311730052, None, 99.5059846570293]"
CCC(=O)[C@H](C)CO,"[84.4928318320169, 84.2192379079586, None, None, None, None, 95.7735611250003, 100.329903974018, None, None, 89.396814667013, None, None, 98.1744105590026, None, None, 91.2956569009986, None, 103.044507908013]"
CCON,"[None, 57.6712146449803, 56.4369044419934, 101.282462636003, None, None, 94.3120926639983, None, 82.2626648459939, None]"
CCCCN(C)CCO,"[89.9182746459805, 87.2086907840086, 81.0333747150121, 78.7304166850124, 78.6281327180209, 81.5404019870161, 81.0848304530249, 97.2463247480272, 100.238287660035, None, None, 97.6962487010327, None, 97.0229315440205, None, 92.3454794580233, None, 91.8359421500256, None, None, 91.9852892920409, None, 91.4456315520123, None, 105.872690971042]"
CCN1CCC[C@@H]1CO,"[81.7757178619927, 79.2750944969926, None, None, None, None, None, 98.124209838951, None, 99.9684587900388, None, None, 90.4755026380361, None, 90.8633032000201, None, 96.1393988720397, None, 96.3056887570479, None, None, 92.6033856570499, None, 106.458156868026]"
c1ncn2ncnc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.463675631992, 109.578131615996, 116.162583552994]"
c1nnn2c1CNCC2,"[None, None, None, None, None, None, None, None, None, None, 117.733238580024, 79.5825739070011, None, 95.4516490080283, 91.9168908109996, None, 93.7222342040073, None]"
CCC[C@H](O)CCC(C)C,"[87.9566815120463, 88.0275900289029, None, None, None, 88.0602204969989, 84.3503872890199, 87.2450863059881, None, 99.9897940960206, None, None, 95.7453232200359, None, 97.5299588160245, None, None, 103.464938938021, 97.1007426600381, None, 95.6919849550279, None, 94.9163838310243, None, None, None, None, None, None]"
NCCC=O,"[86.5498063340135, 75.077686796014, 84.2292780520046, None, 99.4476263199983, None, 90.6185746900137, None, 89.2619002320147, None, 88.4304508070094]"
CN(N)CCC#N,"[66.810883230001, 65.6311663100189, 67.9855800780314, 77.4396306719897, None, None, 93.0520545920228, None, None, 80.8080989840102, None, 93.7598847440192, None, 96.389774963014, None]"
C[C@H](CC(=O)O)N=C(N)N,"[None, None, 99.0240577449976, None, 113.683923002975, None, None, 101.000083586002, None, 102.591446410015, None, None, None, 92.1810721000103, None, 110.832522107004, None, None, None, None]"
C[C@H](CC#N)NN,"[None, None, None, None, None, 67.0631418480775, 100.93105759607, None, None, None, 91.9545413510829, None, 77.7853881310798, 79.2211287230219, None]"
NC[C@H](O)CC(=O)O,"[88.9048476110066, None, None, None, 95.8927878349846, None, 111.709152180002, 103.099728700016, None, 93.0037363990022, None, None, 106.876077862006, 93.3344336420233, None, 114.204127964017]"
N#CCCNN,"[None, None, 75.1956584880193, 67.9724023890291, None, 92.3272816969979, None, 90.8815009610098, None, 77.6379235160241, 79.3698483560031, None]"
NC(N)=NCCC(=O)O,"[None, None, None, 84.7507380310435, 76.962723831981, 97.8474783700076, None, None, None, None, None, None, 88.1028911090339, None, 92.1704044470016, None, 111.172004476039]"
Cc1ccc(N)c(C)n1,"[99.9188855789856, None, None, None, None, None, 99.090573699008, None, None, 89.4990986340401, None, None, None, 110.964298997028, None, None, 90.2608945600429, None, None]"
CCC(=O)OC,"[86.7713170109715, 93.9374697909989, None, 101.519661037975, 94.2813447229868, 100.562082304002, None, None, 91.8955555050178, None, 98.1944908469876, None, None]"
N#CN(CO)C(=N)N,"[None, None, None, None, None, None, 111.335156816019, None, None, 109.588799269005, 105.710793649023, 112.401922116001, None]"
Cc1ncc(CCN)[nH]1,"[108.987645646918, None, None, None, 113.742908849004, 71.9087663460069, 90.1868484980158, None, None, 89.0730200230101, None, None, 115.337409218009, 85.575912366029, None, 92.3737173630233, None, 98.8439626620243, None, 92.9347104089981]"
C1CCC([C@@H]2CO2)CC1,"[None, None, None, None, None, None, None, None, None, None, 97.4753655330197, None, None, None, None, None, 92.3574021289932, None, 102.947244013009, None, None, None, None, None]"
NC(=O)N(N=O)C1CC1,"[None, None, 72.8588149719981, 39.4715711180052, None, None, None, None, None, 116.709143892006, None, None, None, None, None, None]"
Cc1cc(N)cc(C)n1,"[99.0648458300016, None, None, None, None, None, None, None, None, None, None, None, 112.882594010036, None, None, None, None, None, None]"
CCC/C(C)=N/NC(N)=O,"[None, 72.9504312859808, 100.885249439007, 95.7340280579931, None, None, 86.1475730650125, 105.068224433004, None, 100.560199777007, None, None, 96.7537301830225, None, 82.9843001960089, None, 87.2858743910278, None, None, 94.8492403680154, 114.251191139005, None]"
Oc1cncc(O)c1,"[113.420996731996, None, None, None, None, None, None, None, 88.4555511669996, 106.254216443006, None, None, 113.616152031003]"
N#Cc1ccc(=O)[nH]c1O,"[None, None, None, None, None, None, None, None, 121.242268908011, None, 111.599965614028, 115.853849125025, 93.9995931820204, 80.434103620027]"
C=CC(=O)N[C@H](C)C(=O)O,"[None, 100.341199135989, None, None, None, None, None, None, 110.291609348979, 110.720197996038, None, 108.893519297013, 107.278938640023, None, 99.3578925329752, None, None, None]"
CCCCOCC(C)(C)O,"[88.9312029890114, 88.4442560048854, 86.1067849800084, 85.6606260809935, 89.5361216649823, 83.6594998800164, 85.8149932950317, None, 99.135754347001, 100.270290618919, None, None, 96.7643978360312, None, 98.197628392051, None, 93.8853865439877, None, 95.9015729610338, None, None, None, None, None, None, None, 105.370683771025]"
O=C(O)Nc1ccccc1,"[None, 110.850092359031, 94.9791347310085, None, None, None, None, None, None, None, None, 100.011756911036, 111.618163375018, 110.912843259051, 111.968313397026, None, None]"
C#CC(C)(C)OCCO,"[None, 117.547495915993, 73.458713575946, None, 73.3796474420029, None, 84.9270680599907, 97.5964747699993, 131.320063447999, None, None, None, None, None, None, 94.9822722760006, None, 93.5735145709904, None, None]"
CCOC(=O)CN,"[None, None, None, None, 87.0882090559918, 84.2706936460071, 101.496443204998, None, None, 96.2015222630256, None, 80.0952487600265, None, 101.521543565006, None]"
CN(C(=N)N)C(=O)C(=O)O,"[94.9534068619665, None, None, 96.8767219469617, None, None, None, None, 110.243291156029, 96.2172099879859, None, None, 101.444359957986, 104.751332387984, None, None]"
C[C@H](N)CCCC(C)(C)O,"[None, None, None, 87.0737763489926, 87.4678520009964, 83.9795294699931, 81.086085470986, None, 96.4638210250054, 100.720214571996, None, None, None, 96.9746133509998, None, 94.1809432830263, None, 91.3075795720042, None, 92.2664133240089, None, None, None, None, None, None, None, 106.031450747998]"
N#CCC(=O)O,"[None, None, 80.7252677960053, None, 108.861516337987, 87.1942580770094, None, 111.248560574024]"
NCCCCCC(N)=O,"[None, 80.2866390050069, 88.2616508859897, 88.332559402989, None, 87.5117776309925, 101.661478072009, None, 97.7514694930003, None, 89.2876281010033, None, 92.7000220430199, None, 92.8663119280281, None, 92.1559717400024, None, 90.1140574540213, None, 111.134981445025, None]"
CC(=O)[C@@H]1C[C@H](C)OC1=O,"[88.9770111460028, None, None, None, None, None, None, None, None, None, 94.6885980640287, None, None, None, 97.9993355480166, None, None, 101.529701182021, None, None]"
C=CCNCCC(=O)OC,"[None, 92.3856400341002, 70.2232771721246, 84.1382892470916, 77.817391090106, 93.7774549961175, None, 101.507110858113, 93.2748202871381, 109.590681796107, None, 107.103863629108, 77.0731654161302, None, 94.9251689571091, 90.8030623361009, None, 92.9083550311003, None, 98.2503391481319, None, None]"
C=CCCC=C,"[None, 99.4978270399964, 61.0064249799956, None, None, 109.576876598, None, 105.863905844975, 84.1577420260069, None, None, None, None, None, None]"
CC(=O)[C@H](N)CC(=O)O,"[85.259020320973, None, None, None, None, 94.6333772719897, None, 111.397280207005, 93.5364915400125, None, None, None, 102.873197951017, None, None, None, 112.219316996998]"
O=Cc1c(O)cccc1O,"[None, 107.922762873967, None, 113.557793694008, None, None, None, None, None, None, None, 87.6253567600267, 113.393386335995, 110.526297714992, None, None]"
C[C@@H]1OC[C@H](CO)O1,"[None, None, None, None, None, 97.954154899988, None, None, 103.091571083001, None, None, None, 93.6657583940072, None, None, None, None, 103.727865209]"
On1cccc2ccnc1-2,"[52.6009419249939, None, None, None, None, None, None, None, None, None, None, 88.0846933480085, 116.861628579013, 114.226090778997, 111.270523389004, 117.98926225202, 113.118537394011]"
CCC[C@H](C)CC(=O)O,"[88.6877294969841, 87.3247799489652, None, None, None, 94.815354881994, None, 111.147531624993, 100.125963548998, None, None, 96.4048351790116, None, 97.24695225699, None, None, 100.023679582006, None, None, 91.8139793350097, None, 112.851218560008]"
C1=CC2=NC=NCC2=N1,"[None, None, None, None, None, None, None, None, None, None, 113.757341556003, 118.906052901023, None, 54.6453662470043, None]"
c1cn2ncnc2cn1,"[None, None, None, None, None, None, None, None, None, None, 110.211288197039, 116.460022819028, 116.33828607305, 107.426403255043]"
CCCC[C@@H]1CO1,"[88.9745011100091, 87.6673998629919, 86.1739284430173, None, None, None, None, 99.9584186460285, None, None, 96.9225301040243, None, 97.4000644530314, None, 96.0433899950324, None, None, 102.797896871029, None]"
O=C1CCOCCO1,"[None, None, None, None, None, None, None, None, 99.1363818560351, None, 96.7888706870408, None, 96.3690671660306, None, 95.8990629250401, None]"
CC(C)COC[C@@H]1CO1,"[89.1244757610228, None, 84.8323142010159, 86.5077632309948, 82.2783525710078, None, None, None, None, None, None, None, 96.1400263810025, None, None, None, 94.4752450039966, None, 93.8445984590194, None, None, 103.562830342024, None]"
Cc1cc(C(=O)O)n[nH]1,"[112.931539711984, None, None, 111.886737226982, None, None, None, None, None, 90.6443025590023, None, None, 120.914709210017, 112.98550548599, 108.315583508009]"
C[C@H]1NC[C@H](C(=O)O)[C@@H]1O,"[None, None, None, None, None, None, 112.72508925097, None, None, None, 103.825756612967, None, None, None, 98.7372861319726, 90.1805734080317, None, None, 112.160958659967, None, 102.084419138011]"
COC(CN(C)C)OC,"[None, 88.4141355729971, 79.3391004150451, 80.0161826259407, 83.0395209880122, None, None, None, None, None, None, 93.9205270480417, 92.7634004520382, None, 92.5782852970419, None, None, None, None, None, None, None, None]"
O=CNCc1ccccc1,"[None, 100.447248157043, None, 94.8341801520178, None, None, None, None, None, None, 93.8044378830137, 108.83014088803, 82.5444163870138, None, 110.979359213026, None, None, None, None]"
C=CCOc1ccncc1,"[None, 97.5067409829761, 62.7151319869976, 103.02317260196, None, None, None, None, None, None, 109.866158247018, None, 107.718822449018, 81.8353312170206, None, None, 105.671888091014, None, None]"
C1=C\C=N/C/C=C\N=C/1,"[None, None, None, None, None, None, None, None, None, 91.7242455480223, 100.18369437703, 78.0558445100033, 71.6828631060065, None, 106.189583016027, 85.2696879740174, None]"
CCC(=O)[C@H](N)CC(C)C,"[84.0617331489996, 83.4103788070033, None, None, None, None, 87.1428023390323, 88.1010085820029, None, 100.363789460039, None, None, 88.9519107860305, None, None, 101.018908856026, None, 98.07087157405, None, 95.6850823560453, None, None, None, None, None, None]"
CCCCNCCCN,"[89.0868252210466, 87.505502540937, 80.5489377670224, 81.9150248599977, 82.228779360026, 80.5068946640216, 80.9248156580365, 86.3408458370239, 100.17992932304, None, None, 97.0066163100261, None, 97.4094770880434, None, 90.5413910830481, None, 92.2061724600183, 89.9515326230392, None, 97.6698933230279, None, 90.3192528970382, None, 97.8562634960211, None]"
C[C@@H]1COCCN1,"[None, None, None, None, None, None, None, 100.644913492007, None, None, None, 95.825016863013, None, 95.8664324570155, None, 91.7229905299898, None, 99.3127118850179]"
COC1CCNCC1,"[84.3390921270127, 85.9254348790026, None, None, None, None, None, None, 94.681067956012, None, None, 94.3892762709996, None, None, None, None, 94.3748435640004, None, None, None, None]"
C1O[C@@H]1C[C@@H]1CO1,"[None, None, None, None, None, None, None, None, 103.331907030001, None, None, 94.9722321319903, None, None, None, None]"
CCOC(=O)[C@H](N)CC,"[90.2144588939818, None, 100.45164071996, None, None, None, None, 90.3073302259613, 101.509620894, None, None, 96.1638717230136, None, None, 100.956157956006, None, 98.3733309119997, None, 100.052544996005, None, None]"
COC(=O)[C@@H]1CCCO1,"[None, 99.6346240019899, None, None, None, None, None, None, None, 98.2716744540067, None, None, None, 96.9407278650141, None, 96.8660542939886, None, 93.3714566729655, None]"
CC(=O)C(C)=O,"[None, None, 74.1069303729859, None, None, 93.4392276450084, None, None, None, None, None]"
C[C@@H]1ONC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, 101.13437051202, None, None, None, 84.2989315510428, None, 99.2261156430225, None]"
CC[C@H](O)CN(C)C,"[90.680070572019, None, None, None, 82.6661531329918, 79.1452001339639, None, 100.281585780997, None, None, 98.7805842530059, None, None, 106.429291453992, 94.0058682720046, None, 92.3517545480074, None, None, None, None, None]"
CCC/C=C/C(=O)CC,"[89.8561512549947, 71.0283712189825, 99.6823146860122, None, 96.8108335019853, None, 82.7533768839856, 84.0811859280218, 99.9759888980198, None, None, 97.4659528980078, None, 79.9496666720017, None, 104.902562056994, 107.063075543997, 88.8006811170199, None, 100.440345558024, None, None]"
C=C(C=O)CCCCC,"[None, 94.9960774740014, None, None, 77.0066494619771, 88.0106472860171, 87.2519889050063, 89.2951582089843, 110.634229263005, None, 90.1360202690371, 86.1300028130212, None, 97.0066163100261, None, 96.5880678070127, None, 97.1107828040128, None, 100.154201454034, None, None]"
OCCC(O)CCO,"[None, None, 87.2557539590325, 96.9451204280386, None, None, None, None, None, None, None, None, 91.8654350730225, None, None, None, None, None, None]"
CCCC[C@H](N)CCC,"[89.0134066680179, 86.6684055349816, 87.9460138590019, None, None, None, 87.6667723539935, 88.345109582993, 100.142278783028, None, None, 97.3297834450305, None, 96.4475057910109, None, 98.0595764120072, None, None, 99.1344993290041, None, 98.1367600190263, None, 96.296276122036, None, 99.8573896970338, None, None]"
O=C1NC[C@H](C(=O)O)N1,"[None, None, None, None, None, None, 111.804533548011, None, None, 107.094450994025, 91.3333074410462, None, None, None, 104.901307039033]"
Cc1c[nH]c(=O)n(C)c1=O,"[110.862015030037, None, None, None, None, None, 110.55390811103, None, None, None, 89.1476935939999, None, None, 112.004081410042, 98.3883911280687, 95.1642498859335, None, None]"
C=CC(=O)OC(C)(C)C,"[None, 102.422018979979, None, None, 94.1483128149659, 87.7979217350191, None, None, 110.692587600001, None, 111.854734268027, 102.214941010003, None, None, None, None, None, None, None, None]"
NCc1nn[nH]n1,"[79.1640254039877, 105.977484973991, None, None, None, None, None, None, None, 79.7407061749942, None, None]"
CCCCON,"[89.0767850770006, 88.2491007059857, None, 57.3894631039604, 57.472294292001, 100.280330763, None, None, 96.8535041140203, None, 98.0758916460016, None, 94.1916109359993, None, 82.1817161850021, None]"
C1=Cc2ccccc2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.103107303019, 110.221955850012, 111.247933065025, 111.214675088002, 111.153179206015, 110.948611271996, 83.4160263880247, None, 78.5591067280168, None]"
C=C(CC(N)=O)C(N)=O,"[None, None, 77.2639281519696, 104.376709515002, None, 97.3956718900069, None, None, 107.930292982019, None, 88.1367765950196, None, 115.928522696015, None, 113.798757150006, None]"
Nc1cccnc1N,"[106.827759669021, None, None, None, None, None, 106.718573103011, None, 84.4332184770248, None, 111.166356895053, 112.826118200036, 107.190459871032, 87.3624304890129, None]"
N[C@]12N=CN=CC1=NC=N2,"[None, None, None, None, None, None, None, None, None, None, None, 102.048023616032, None, 105.808057544027, 101.24732213202, 111.260483245029]"
C1=NC2=CCC=NC2=N1,"[None, None, None, None, None, None, None, None, None, None, 112.111385449021, 110.374440537019, 68.4944898770307, None, 102.195488231016]"
c1ncc2onnc2n1,"[None, None, None, None, None, None, None, None, None, None, 109.259357044017, 107.175399654999]"
c1cn2ncnc2nn1,"[None, None, None, None, None, None, None, None, None, None, 112.502951065031, 113.943711729032, 116.34644369003]"
CC[C@@H]1C[C@@H]1CO,"[86.6702880620125, None, None, None, None, 92.551302410003, None, 99.9138655070339, None, None, 95.1027540040174, None, None, 107.240033082014, None, None, 91.7593860520406, None, 103.036977800032]"
c1cc2c(cn1)=NCN=2,"[None, None, None, None, None, None, None, None, None, None, 108.397787187016, 113.055158984993, 104.222342301, 65.6619142510126, None]"
O[C@@H]1CCOC1,"[None, None, None, None, None, None, 103.043252890016, None, 98.6023716970278, None, 91.2310234740191, None, 90.9323291900242, None]"
CC[C@](C)(O)CC(C)C,"[89.4915685260234, None, None, None, None, 84.8636896509723, 85.4767659439583, None, 99.0184101640119, None, None, 97.2990355040012, None, 100.264015529006, None, None, 102.817977159014, 96.0258197430055, None, 92.8223862979963, None, None, None, None, None, None]"
CCc1c[nH]c(=O)[nH]c1=O,"[77.920930075023, 109.124442609, None, None, None, None, None, None, None, None, None, None, None, 85.3600492700389, None, 111.866656939033, 98.667005124043, 122.983606383037]"
N#CC(C#N)C#N,"[None, None, None, None, None, None, 79.3234126900847]"
CCCCN(O)CCCC,"[89.1652638459912, 88.0056272139941, 84.1564870079744, 67.9642447719426, 63.0182188339814, None, None, None, None, 100.213187299992, None, None, 97.0706222279715, None, 97.706288845043, None, 95.1184417290135, None, 71.2122313560176, None, None, None, None, None, None, None, None, None]"
Cc1ccc(C)c(C=O)c1,"[103.343202192043, None, None, None, 102.121442168989, None, 97.497955857034, None, None, None, 90.1134299450228, None, None, 110.771026225052, 111.068465491015, 89.8668189080391, None, None, 88.2409430890063, 110.273411588025]"
O=C(O)[C@@H]1CNC[C@H](O)C1,"[None, 109.540481075949, None, None, None, None, None, None, None, None, 114.771396100011, None, 91.8045666999978, None, 97.716328988982, 90.2753272670065, None, None, 108.743544646035, 97.7175840069789, None]"
C1C[C@@H]2CN(C1)CCN2,"[None, None, None, None, None, None, None, None, None, None, 93.5283339230331, None, 95.4729843140458, None, None, 99.9741063710245, None, 94.1596079770444, None, 91.0408882470354, None, 86.3910465570398, None, 92.5989930940253]"
CCCc1ccco1,"[89.7764576119819, 73.6940294509939, 110.130967045027, None, None, None, None, None, 99.7312603880313, None, None, 97.4490101550149, None, 84.2895189160309, None, 117.792851935016, 118.070210913029, 117.295237298024]"
CCCCN(C=O)N=O,"[89.0592148249736, 89.2688028309795, 90.327410513982, 79.4802899399739, 77.6241183180233, None, None, None, None, None, None, 96.7204722059994, None, 97.9679600979888, None, 98.7736816540234, None, None]"
CN(N)c1ccccn1,"[58.6676989369791, 62.442165572009, 82.8964489360167, None, None, None, None, None, None, 90.8576556190343, None, None, 78.3187707810172, None, 110.764751135032, 110.067588636009, 113.600464306043, 105.44974990504]"
CN1C[C@H](C(=O)O)CC1=O,"[102.990542134006, None, None, None, None, 111.88924726294, None, None, None, None, 92.5613425540133, None, None, 92.0524327550141, None, None, 112.64037553597, 95.7986614849726, None]"
CCC[C@@H]1CCCCN1,"[87.7646637579961, 88.0947334919831, None, None, None, None, None, None, None, 100.048779942014, None, None, 95.6737871940025, None, 97.2946429410123, None, None, 98.5276981260024, None, 97.3216258280155, None, 98.3463480249965, None, 90.3970640130201, None, 93.6111651110023]"
COc1ccc(N=N)cc1,"[68.8527975160178, None, None, None, None, 67.7653244189812, None, None, None, None, 96.8566416590123, None, None, 113.587914126003, 112.918362023017, 64.9095309600574, None, None]"
C#CCCC(=O)O,"[None, 124.546731302014, 75.2609194239972, 95.8689424930092, None, None, 131.757437221001, 88.7843658830254, None, 93.847108495013, None, 114.53796275203]"
C=CC(=O)OCCC(C)C,"[None, 104.19786944999, None, None, 94.3823736719814, 87.6755574799713, 86.5981245270164, 87.1936305679753, None, 110.753455973025, None, 112.019141626004, 95.0136477260284, None, 98.0551838490182, None, 94.1313700720087, None, None, None, None, None, None]"
CCN(C(C)C)C(C)C,"[79.8178897819777, 73.3256816679965, 72.4076360009958, 78.1204779369828, None, None, None, None, 98.9462466290157, None, None, 92.2720609050303, None, 90.4585598950076, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C/C(C)=C/C=C/C(=C)C,"[None, 112.360506521999, 99.7971488329719, None, 117.086276800981, None, 113.857115487001, None, None, 109.211666359994, None, 107.103863629001, 85.1761891330038, None, None, 96.5171592900134, 105.227611718994, 108.511366316015, 111.013244699011, None, 91.1180718540189, None, None]"
C#CC#C,"[None, 161.389039710023, None, None, None]"
Cc1cc(N)nc(C)n1,"[99.9747338799873, None, None, 109.229236612021, None, None, 100.850736443987, None, None, 92.4822764200346, None, None, 113.696473183014, None, None, 92.8675669460249, None, None]"
Nc1ccnc(N)c1,"[107.829264033132, None, None, None, None, 106.972714248118, None, None, 98.3871361101076, None, 114.102471506095, 105.617922317114, 97.2300095141041, None, 113.220193852111]"
Cn1c(=O)cn[nH]c1=O,"[111.438695801043, None, None, None, None, None, None, None, None, 94.8498678770138, None, None, 111.878579610038, None]"
CN1CC(=O)NC1=O,"[94.3955513610551, None, None, None, None, None, None, None, None, None, None, 82.4327197850461, None, 120.125930397011]"
C[C@H](NC(N)=O)C(=O)O,"[None, None, 95.2157056239463, 100.780455436022, None, None, None, 110.141634698001, 98.7172058439876, None, None, None, 101.252969713006, 106.645782059016, None, None]"
CCCCN=C(N)N,"[88.9945813980298, 88.4373534060098, 77.5971354309844, 82.4515450549986, None, 98.1706455050121, None, 99.827896774037, None, None, 97.0015962380387, None, 98.5521709770476, None, 86.5259609920202, None, 96.9802609320213, None, None, None]"
Nc1cccnc1,"[106.753086097995, None, None, None, None, None, None, 92.8324264420066, None, 111.233500358026, 111.732997522013, 107.264505933024, 105.321110560008]"
CCOCOCC,"[87.9033432470026, 85.4309577869669, 89.0165442129743, None, None, None, 101.207789065013, None, None, 94.0993671130182, None, 95.6637470499922, None, None, None, None, None, None]"
CCCN=C(N)N,"[90.2244990380278, 77.4107652579555, 82.6303851200107, None, 98.1348774919954, None, 99.9515160470102, None, None, 98.3149725750044, None, 86.823400257947, None, 97.0775248269184, None, None, None]"
O[C@@H]1CC/C=C\CCC1,"[None, None, None, None, None, None, None, None, None, 100.852618971018, None, 94.8166099000265, None, 83.7147206720196, None, 103.968201155999, 104.038482164, 83.6318894840147, None, 93.1574761040064, None, 93.0250717050196, None]"
NC(N)=NCCCC(=O)O,"[101.037734126014, None, None, 86.3176280039398, 81.6282532470083, 89.9000768850265, 98.5283256350008, None, 113.673882859, 101.620062478042, None, None, None, 88.0169223760369, None, 96.8215011550297, None, 93.3407087320075, None, 113.021273499042]"
OC(O)(O)O,"[None, None, None, None, 112.182921474983, None, None, None]"
CC(C)(C)C(=O)NC(N)=O,"[78.4875707019834, None, None, 84.8869074840207, None, None, 105.921009163991, 107.966060995, None, 99.581913246016, None, None, None, None, None, None, None, None, 114.430031204017, 115.632338448013, None]"
CC(C)(C)C,"[86.7167237280023, None, None, None, 101.06785455801, None, None, None, None, None, None, None, None, None, None, None]"
OCO,"[100.202519647001, None, None, 95.1993903899875, None, None]"
C1NN1,"[None, None, None, 103.754220586987, None, 84.2819888079964, None]"
CC12CCC(CC1)C2(C)C,"[98.7441887309908, None, None, None, None, None, None, 89.2932756820247, None, None, None, 99.0811610640318, None, None, None, None, None, None, 105.772917040044, None, None, None, None, None, None, None, None, None, None]"
CC(C)C(C)(C)C,"[85.865194015012, None, 80.2176130150029, 84.8367067640048, None, None, None, None, None, 94.8216299720495, None, None, None, 99.8109540310084, None, None, None, None, None, None, None, None]"
CCNC1CCCC1,"[81.9953460120089, 82.1779511309759, 79.8699730289888, None, None, None, None, None, 100.341826645024, None, None, 90.3349406219986, None, 92.9610657870029, 88.2315304539944, None, None, None, None, None, None, None, None]"
C[C@H](O)C(C)(C)C,"[None, None, None, 85.3556567070857, None, None, 99.4005631450814, None, None, None, 103.072745813084, 99.4739816980744, None, None, None, None, None, None, None, None]"
CC[C@](C)(N)C(=O)O,"[90.6022594560371, None, None, None, None, None, 109.651550169025, None, None, None, 97.9165043600117, None, 100.995063514015, None, None, 100.065722685043, None, None]"
Nn1cnnc1,"[71.7104735020081, None, None, None, None, None, 87.9629566020305, None, 117.486627542969, None]"
CC1=CCC=CC1,"[101.411101980999, None, None, None, None, None, None, 88.4950842340068, None, None, 108.749819736019, 74.7062014680067, None, 108.583529851011, 108.383981989015, 76.1563747670193, None]"
Nc1ccc(N)c(N)n1,"[105.882103606018, None, None, None, 105.682555744023, None, 107.602105775027, None, None, 89.5461618090283, None, 113.256589374019, 110.819971927, 79.3711033739999, None, 83.6657749700005, None]"
C=C[C@H](C)CC(C)(C)C,"[None, None, None, None, 83.355158015, 83.9519190739915, None, None, 109.350345849037, None, 105.744051626046, None, None, None, None, 96.6068930770365, None, 99.1702673420208, None, None, None, None, None, None, None, None]"
CC(C)(CO)[C@H](N)C(=O)O,"[85.4773934529924, None, 84.1357792109553, 97.1183129119937, None, None, None, None, 110.912215749981, None, None, None, None, None, None, 94.3390755510194, None, 106.782579020992, None, 101.48765807902, None, None]"
CC(=O)CC(C)(C)C(=O)O,"[85.5457919340337, None, 85.2540002489857, 72.5224701480269, 78.8822738630213, None, 92.3680697820019, None, None, 95.1309919090175, None, None, 92.0568253180387, None, None, None, None, None, None, None, 113.481865105021]"
CC1=C[C@H](O)CC(C)(C)C1,"[100.485526206017, None, None, None, None, None, 85.6863539499998, None, None, None, 88.2597683590301, None, None, 109.688573200039, None, 103.506354532024, 98.3187376290306, None, None, None, None, None, None, None, None, None]"
CC(C)(CO)C(=O)C(=O)O,"[74.5072811150095, None, 70.9700128819515, None, None, None, 82.7627895189975, None, 109.424391911028, None, None, None, None, None, None, 95.9473811180251, None, 108.656320895041, None]"
NC(=O)C(=O)O,"[None, None, 89.9672203481066, None, 115.85635916109, 119.347191728122, None, None]"
NC(=O)C(N)=O,"[110.63673929907, None, 87.2281435630665, None, None, None, None, None, None]"
CC#CC(=O)OCC,"[128.700840882049, None, 122.318446843004, None, None, 94.2142012599423, None, 90.2671696500271, None, None, 95.907848051018, None, 101.551036488038, None, None]"
C#CC(=O)O,"[None, 118.420360935001, None, None, 129.263716455019, 109.990405029026]"
CC1=CC(C)(C)CC(=O)C1,"[100.850108934989, None, None, 72.1754576710469, None, None, None, None, None, None, 88.6532165020355, None, None, 108.988900665022, None, None, None, None, None, None, 89.8046955170176, None, 80.2646761900267, None]"
CCC[C@@H]1OC[C@H](C)O1,"[88.8483718009709, 90.168023227992, None, None, None, None, None, None, None, 100.20189213802, None, None, 96.5529273030301, None, 99.3760902940362, None, None, 93.8489910220083, None, None, None, None, None]"
C[C@H](O)[C@H](C)C(=O)O,"[None, None, None, None, None, None, 110.805539220001, 100.709546919023, None, None, None, 105.31232543403, None, 100.577770029034, None, None, None]"
CC1=C(C)[C@H](C)CC1,"[104.397417311986, None, 104.735017153989, None, None, None, None, None, 86.245464469015, None, None, 85.849506290016, None, None, None, 99.9383383580435, None, None, 95.2922617220383, None, 84.0981286710147, None]"
O[C@H]1COC[C@H]1O,"[None, None, None, None, None, None, None, 103.357634899007, None, 92.6378986519984, None, 92.6567239220222, None, None, 103.346339737]"
O=C(O)[C@H](O)CO,"[None, 112.518011280993, None, None, None, 98.3005398680052, None, None, 105.995055226018, 95.9367134650164, None, 104.394279767029]"
O=C1CCC[C@@H]1O,"[None, None, None, None, None, None, None, 87.454674311994, None, 94.6396523620096, None, 96.6294834010152, None, None, 102.50861522201]"
NCCCC1OCCO1,"[86.9332143330264, 81.0484349310098, 90.8526355470114, 86.7769645920642, None, None, None, None, None, 98.4555345910419, None, 89.5053737240242, None, 96.9325702480347, None, 97.9227794500315, None, 93.0319743040379, None, None, None, None]"
CC[C@H](C)[C@H](N)CO,"[87.6642623179999, None, None, None, None, None, 97.0197939989928, 99.3905230010355, None, None, 95.4177635220069, None, None, 98.4837724960063, None, None, None, 99.2179580260074, None, 91.6759273550016, None, 104.873069134033]"
CN1CCC[C@@H]1C(=O)O,"[81.7995632040395, None, None, None, None, None, None, None, None, 92.8543892570225, None, None, 92.021057305022, None, 99.6371340380192, None, 99.6879622670336, None, None, None]"
N[C@H](CN(O)N=O)C(=O)O,"[None, None, 74.5060260969413, 48.2328517760003, 37.7503139309992, None, None, None, 108.43857527202, 97.3599038770258, None, None, 81.5159291360066, None, 76.3076044360298, 112.834903326049]"
N#CC=C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 83.1775729680203, None, 98.0231808900277, None, 97.7100538990335, None, None, None, None, None]"
O=c1[nH]cc(CO)c(=O)[nH]1,"[None, None, None, None, 107.547512491987, 83.905483407966, None, None, None, None, 101.100485025999, 113.830132599962, 81.2636705180014, None, 102.956029139022, None]"
OCC1CCCCCC1,"[96.0358598870158, 83.1813380220108, None, None, None, None, None, None, None, 101.877968677033, 93.1122954560134, None, 92.4276831370298, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1C=CC=C1C(=O)O,"[None, None, None, None, None, 114.968433926013, None, None, None, 109.979737376017, None, 115.779803062998, 115.10711341502, 115.147901499988, 113.897903572005]"
Oc1cccc2occc12,"[112.912714442031, None, None, None, None, None, None, None, None, None, None, 83.7912767700404, 111.773785607017, 111.288093641031, 114.558670549049, 117.636602194018, 118.05577820603]"
NCCCNCCO,"[85.550812006021, 81.1444438080171, 81.5849551260106, 82.878251175027, 85.0626100040052, 81.2630430090387, 97.7546070379567, 97.6378903640374, None, 90.2201064750389, None, 97.7508419840376, None, 90.8564006010375, None, 92.9830286020188, 91.4820270740274, None, 92.5638525900427, None, 105.55266138103]"
O=C1CNc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 76.6012786480018, None, 89.6616234650221, 112.684301166001, 110.54763302101, 112.314698365007, 112.667985932007]"
O=C1C=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 116.414842171035, 113.105359705008, 111.866656939033, 111.168239422012, 111.595573051039, 112.669240950039]"
Cc1nccc2cc[nH]c12,"[99.1639922519653, None, None, None, None, None, None, None, None, None, None, 90.601631947003, None, None, 107.038602692988, 112.720069179018, 118.347569891007, 117.230603871009, None]"
NC(N)=NC=O,"[108.831395906027, None, None, 98.0984819700159, None, None, None, None, None, None]"
O=c1c(O)cocc1O,"[None, None, 126.254810800018, None, None, None, None, None, None, 91.8227644609876, 114.79210389703, None, None]"
Cc1cccc(O)c1O,"[104.145786203015, None, None, None, None, 113.932416566989, None, 114.690447439002, None, 90.7578816879652, None, None, 111.719819833047, 111.829006399021, 111.958273253015, 79.1000194860066, 77.7207547039933]"
O=C(O)[C@H](O)[C@H](O)CO,"[None, 111.697857017995, None, None, None, None, None, 96.222857569043, None, None, 103.022545092997, None, 106.325752469004, 94.1012496400491, None, 107.833656596049]"
CCc1c[nH]cc1C,"[78.0583545459613, None, None, None, None, None, 108.596707539977, None, 99.3773453119974, None, None, 86.486427925013, None, 117.698725585004, 93.5898298049492, 117.731356053029, 89.4068548110233, None, None]"
O=C1C(=O)C(=O)C(O)C1=O,"[None, None, None, None, None, None, 78.7448493920116, None, None, None, 64.0071730179814, 103.985771407991]"
Cc1cc(O)c(C)c(O)c1,"[102.836174920004, None, None, 112.639748027007, None, 105.577134232003, None, None, None, None, 89.957180204025, None, None, 112.521776335055, 87.1082893440124, 90.6399099959777, None, None, None, None]"
CC[C@H](C)[C@H](O)C(=O)O,"[90.9549195139671, None, None, None, None, None, None, 113.252196810994, 99.4062107259959, None, None, 98.3770959659902, None, None, 101.687205941015, None, None, None, 106.831524723011, None]"
O=C(CO)[C@H](O)[C@H](O)CO,"[None, 85.540771861975, 91.0026101980251, None, None, None, None, None, 98.1850782120113, 77.9171650209611, None, 106.520907768011, None, 104.043502235988, None, 107.541237402003, 95.4943196200276, None, 105.002335987992]"
Cc1ccc(C)c(C)c1C,"[101.158215854031, None, None, None, None, None, 99.9634387179801, None, None, None, 90.0299712480195, None, None, 110.67062478502, None, None, None, None, 88.821388914039, None, None, None, None, None]"
C=C(C(=C)C(=O)O)C(=O)O,"[None, 115.660576353049, None, None, None, None, None, None, None, 111.656441424028, None, None, None, 114.431286222014, None]"
CC(C)[C@@H]1CC[C@H](C)[C@@H]1C,"[87.0762863850219, None, None, None, None, None, None, None, None, None, None, None, None, 95.2878691590138, None, None, None, None, 95.3004193390178, None, 94.9559168979958, None, None, 99.5950909350184, None, None, None, 98.7994095229941, None, None]"
N#CN1CCCC1,"[None, None, None, None, None, None, None, 91.8641800550257, None, 96.9771233869578, None, None, None, None, None]"
CCc1c[nH]c(C)c1C,"[None, 106.832152231974, None, None, None, 110.055665965039, None, 108.368294264019, None, 99.4087207620252, None, None, None, None, 117.77339915603, 89.392422104024, 85.3876596660049, None, None, None, None, None]"
CN1C2CCCC1CCC2,"[77.201177252021, None, None, None, None, None, None, None, None, None, None, 87.0888365650259, None, None, 94.3886487620369, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OC[C@@H]1OC[C@H](O)[C@@H]1O,"[99.7915012519862, None, None, None, None, None, None, None, None, 103.618051134027, 94.7218560410517, None, None, 93.5954773860063, None, None, 107.120178863031, None, 106.659587257017]"
O=NC1=C(NO)CCCC1,"[None, 61.4274835190026, None, 90.3776112339979, 37.92350641499, None, None, None, None, None, 64.3259475900327, 68.3846758020226, 71.4594699020355, None, 97.8066902850036, None, 97.2720526170336, None, 87.6586147370141, None]"
C1=NC(=C2N=CC=N2)N=C1,"[None, None, None, None, None, None, None, None, None, None, None, 111.154434224012, None, None, None]"
C1CCN2CCCCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.2753272670065, None, None]"
c1ccc2c(c1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 111.829633908019, 111.045247658038, 113.020645990008, 110.601598795016, 86.1877336410181, None, 98.7586214380257, None, 93.7881226490193, None]"
c1ccc2c(c1)CCOC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.16510187702, 111.210910034012, 110.838169688025, 110.919745858033, 87.6360244130355, None, 94.9684670780354, None, 81.2417077030212, None]"
C1CCC2=C(C1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.4176347049871, None, None, None, 84.7225001260078, None, None, None, None, None, None, None, None, None, None, None]"
C1=CCC2=C(C1)CC=CC2,"[None, None, None, None, None, None, None, None, None, None, None, 108.535211658026, None, 75.7484939170147, None, None, None, None, None, None, None, None, None]"
c1ccc2c(c1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 111.811436147029, None, 113.022528517039, None, 95.2094305340335, None, None, None]"
CC(C)(C)NCCO,"[82.064372002013, None, None, 81.2235099419958, 85.210702127988, 80.7208752329807, 98.3432104800044, 100.09270557201, None, None, None, None, None, None, None, None, 94.4890502019974, 91.2674189959986, None, 92.6699016110246, None, 104.657833547006]"
N#CN=C=N,"[None, None, None, None, 94.7143259329994]"
O=C(NO)c1ccccc1,"[None, 79.8423626330229, None, 102.413861363, None, None, None, None, None, None, 82.6799583310283, 77.7910357120299, None, 111.498309156, 111.314449019, None, None]"
C=C(C#N)c1ccccc1,"[None, None, None, 109.556796310015, None, None, None, None, None, None, 110.796126585025, None, None, 111.299388803038, 111.519016953019, None, None]"
CC[C@H](O)[C@@H]1CCCCN1,"[88.918025300009, None, None, None, None, None, None, None, None, None, 100.153573945035, None, None, 96.4732336600173, None, None, 105.65933791101, None, 97.8951690540299, None, 96.9106074330188, None, 99.0027224390158, None, 91.0415157560339, None, 93.1468084510333]"
COC(=O)C1=CCCNC1,"[93.6732885020238, 99.6553317990089, None, 107.243798136005, None, None, None, None, None, None, 97.8255155549917, None, None, 108.699619016003, 81.478906104993, None, 90.5043680519989, None, 94.5888241329952, 74.2688276950408, None]"
O=c1occcc1O,"[None, None, None, None, None, None, 119.576232513008, None, 113.22395890603, 114.857992342042, 113.325615364023, 86.704173548034]"
C[C@H](O)C[C@@H]1CCCN1C,"[None, None, None, None, None, None, None, None, 79.5606110919852, None, 101.255479749, None, None, None, 108.215809577012, None, None, None, 95.1931153000033, None, 96.3734597290195, None, 91.0139053599966, None, 92.3686972910003, None, None]"
NOCC[C@H](N)C(=O)O,"[58.3018611900467, 57.0305279560106, None, None, None, None, None, 110.679409910998, 90.4943279080242, None, 93.3457288040304, None, 96.0565676840348, None, None, 101.77003712902, None, None]"
O=c1ccocc1O,"[None, None, None, None, None, None, 119.439435551032, None, 124.366008710043, 120.458510167028, 121.399146158043, 93.129238199042]"
C1CC[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 96.8202461370329, None, 96.8296587720091, None, 96.5071191460387, None, None, 94.4520271710196, None, 94.4231617570211, None, 94.4771275310275, None, None, 96.509001673034, None]"
Cc1ccc(N)c(N)c1,"[102.728870880954, None, None, None, 106.488277300022, None, 106.714180539986, None, None, 88.6005057460259, None, None, 111.559805038023, 111.311311474008, 83.5948664530012, None, 84.1972750930141, None, 111.391005117021]"
Cc1ccc(O)cc1O,"[104.729369573004, None, None, None, 112.882594009893, None, None, 113.755459029008, None, 89.7337869999826, None, None, 110.932296038002, 112.708774017011, 86.3653186879978, 113.420369222962, 86.0026184859861]"
c1cc2c(cn1)CNC2,"[None, None, None, None, None, None, None, None, None, None, 106.111771900009, 112.081265017026, 105.722716320028, 78.4511751800397, None, 90.9862949640306, 76.7688235510068, None]"
Cc1cc(C)c(O)cc1C,"[103.341947173975, None, None, 103.987026425987, None, 113.095947069997, None, None, 103.119808988037, None, 88.9832862359869, None, None, 110.667487240028, 89.8617988359804, None, None, 84.3365820910191, 111.392260135018, 89.5279640480385, None, None]"
c1ccc2c(c1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 111.055915311046, None, 110.944218709043, None, 87.0279681920369, None, 95.5897009880365, None, None, None]"
c1ccc2c(c1)CCO2,"[None, None, None, None, None, None, None, None, None, None, 111.899287407022, 111.010107154019, 113.42978185801, 111.166984404016, 84.9986040860241, None, None, None]"
c1ccc2c(c1)CCN2,"[None, None, None, None, None, None, None, None, None, None, 111.847831669009, 110.811814310021, 112.084402562018, 110.963043979031, 84.3014415870008, None, 89.2882556100017, None, 85.4058574270303]"
O=C(CO)[C@H](O)CO,"[None, 87.7972942260207, 91.4117460660265, None, None, None, 98.6130393500009, 79.9766495590405, None, 109.487142811048, None, 107.019149914037, 95.0381205770379, None, 111.536587205046]"
c1ccc2c(c1)COC2,"[None, None, None, None, None, None, None, None, None, None, 111.352099559012, None, 111.280563533014, None, 81.5924852339916, None, None, None]"
c1ccc2c(c1)CNC2,"[None, None, None, None, None, None, None, None, None, None, 111.174514511997, None, 110.936061091992, None, 78.2064466700155, None, 90.6480676129928, None, None]"
N[C@H](CCC=O)C(=O)O,"[None, None, 83.8239072379223, 84.9107528259962, None, None, None, 110.424641256999, 99.4432337570094, None, None, 95.8419596060059, None, 87.6366519219982, None, 89.5800472950141, None]"
O=C1CCCCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 96.2667831990035, None, 98.3494855700243, None, 99.1301067660152, None, 95.7792087060217, None, 95.543265322011, None, 98.2792045620234, None, None, 110.321102272011]"
CCC[C@H](O)[C@H](C=O)CC,"[87.9987246150115, 88.256003305004, None, None, None, None, None, None, 85.9072371180129, None, None, None, 95.6668845950199, None, 97.4778755690133, None, None, 103.438583560017, None, 87.7803514830278, 93.582927206038, None, 99.6082686240208, None, None]"
O=C1NC2NC(=O)NC2N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.5164112520276, None, None, None, None]"
CCCC(=O)[C@H](O)CCC,"[89.6773111899825, 82.7433367399753, 87.5092675949631, None, None, None, None, 89.0786676039601, 90.1297451789817, 100.365044478001, None, None, 97.8763437840061, None, 89.7124516940008, None, None, 106.414231237994, 96.8535041139846, None, 97.9742351880086, None, 100.123453513004, None, None]"
O=C1NCC(=O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 108.097210376026, 73.7335625180368, None, None]"
OC12CCC(CC1)C2,"[106.059061143999, None, None, None, None, None, None, None, None, 102.00033293201, None, None, None, None, 105.805547508033, None, None, None, None, 103.459291357036, None]"
C/C=C(\C)C=O,"[103.148674402035, None, 104.413732546016, 97.1170578939969, None, None, None, None, 106.566088416039, None, None, None, 89.932079844017]"
O=CC(O)C=O,"[None, 61.3490448939866, 87.1679026989689, None, None, None, 72.2131082109876, 109.510988152988, None]"
O=C1C=CCO1,"[None, None, None, None, None, None, 117.836777565012, 114.64714931804, 78.2334295570187, None]"
O=C1COC=N1,"[None, None, None, None, None, None, 87.1070343260513, None, 111.479483886047]"
O=C(O)C[C@H](CO)C(=O)O,"[None, 112.172881331009, 97.5224287080435, None, None, 95.7961514490503, None, None, 111.962665815969, 115.282188426006, 96.0063669640189, None, None, 95.5325976690023, None, 115.002319411999, 115.509346684003]"
C=C1C=CC=C1,"[None, None, None, None, None, None, 110.335534978993, None, 115.871419376998, 114.327747237008, None, None]"
CC1OCCO1,"[88.2346679990222, None, None, None, None, None, 102.993679679034, None, None, 92.2896311570573, None, None, None, None]"
O=C1CN=CO1,"[None, None, None, None, None, None, 80.3475073780673, None, 112.396274535087]"
O=C1C[C@H](C(=O)O)CO1,"[None, None, None, None, None, 112.237514758024, None, None, None, 95.3619152210408, None, None, 113.90606118902, 96.8277762450139, None]"
O=Cc1ccoc1,"[None, 105.947992050995, None, None, None, None, None, 89.6691535730388, 120.045609245, 118.561550460001, 117.983614670998]"
O=C(O)C1=CCCNC1,"[None, 110.477979522007, 108.485638446972, None, None, None, None, None, None, 113.070219201026, 108.204514415005, 81.4374905109906, None, 90.5332334659974, None, 101.409219454004, 74.2048217770241, None]"
C[C@H](CC(=O)O)C(=O)O,"[None, None, 96.3922849990076, None, 112.751444628975, None, None, 112.152801042988, 100.944235285001, None, None, None, None, None, 115.323604020008, 116.59430974501]"
C=C(CCC(C)=O)C(C)C,"[None, 95.4629441699998, 70.1837441049748, 82.9761425789939, None, None, 93.3990670690028, 74.6447055859836, None, 109.834782796991, None, 85.137283574995, None, 88.6996521679896, None, 95.0456506849833, None, None, 83.0677588930122, None, None, None, None, None, None]"
NC(=O)[C@H](N)CC(=O)O,"[104.908837147014, None, None, None, None, 96.0176621260261, None, 112.798507803998, 120.980597655029, None, None, 104.656578529009, None, 92.7652829790335, None, 112.541229114006]"
COC(=O)[C@@H]1CC[C@H](N)C1,"[93.1160605100039, 100.001089257992, None, None, None, None, None, None, None, None, 98.1286024020112, None, None, None, 95.7534808370153, None, 96.352124423002, None, None, 99.4444887750062, None, 97.1051352229913, None]"
CC(C)C[C@H](O)C(=O)O,"[89.0479196630378, None, 90.439107116021, None, None, None, None, 113.485002650013, None, None, None, 96.3998151070243, None, None, None, 101.266774911007, None, None, 106.985891937014, None]"
C/C(=C/C(=O)O)C(=O)O,"[None, None, 101.448752521011, None, 95.570875717977, 98.6105293139716, None, None, 86.7524917409833, None, None, 107.545002455993, 113.473707488006, 116.000686231011]"
N[C@H](CC=O)C(=O)O,"[None, None, 83.484424868959, None, None, None, 110.553908110994, 100.83755875502, None, None, 88.3055765160215, None, 91.2693015230295, None]"
C=C(C)[C@@H]1C=C[C@H](C)CC1,"[None, 97.2413046759686, None, None, None, None, None, None, None, None, 110.344947614022, None, 87.8481224549994, None, None, None, 107.617793500023, 107.505469389022, None, 100.060075104021, None, None, 97.3617864040211, None, 95.8137217010059, None]"
CN1CCC=C(C(=O)O)C1,"[88.6199585250482, None, None, None, None, 108.418494983999, None, 110.559555692015, None, None, 91.970229076079, None, None, 90.6342624150633, None, 81.8729817570682, None, 109.23802173807, 112.924637113072, 75.2910398560639, None]"
C=C1[C@@H](C(=O)O)[C@H]1C(=O)O,"[None, None, None, None, 111.316959055029, None, None, None, 110.04060574897, None, 108.074620052011, None, None, 112.744542029992, None, 112.742659502997]"
C=C(C)[C@@H]1C=C(C)CCC1,"[None, 97.8242605369235, None, None, None, 100.472976026013, None, None, None, None, 110.280941696006, None, 87.8249046220223, None, None, None, 108.359509138041, 88.0451602810369, None, None, 84.9025952090168, None, 96.4374656470006, None, 96.6219532929985, None]"
Cc1cc(N)ccc1O,"[103.860269608022, None, None, 104.519781566926, None, None, None, 112.301520676005, None, 90.2401867630238, None, None, 111.63761615404, 88.5245771570393, None, 112.000316356016, 111.35272706801, 77.7163621410401]"
O=C(O)c1cc(=O)cco1,"[None, 112.125818155985, 103.634366368022, None, None, None, None, None, None, None, 114.160202333985, 116.699731256994, 115.591550363009, 111.805788566008]"
O=Cc1cccnc1,"[None, 99.2681587459877, None, None, None, None, None, None, 90.5489211909934, 111.848459178007, 112.560054383994, 106.342067702998, 106.133107206027]"
C1=CC2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, 112.173508840007, None, 106.569853469994, None, None, None, None, None]"
CC(C)[C@@H]1C=CC(=O)CC1,"[88.1110487260133, None, None, None, None, None, None, None, None, None, None, None, None, 94.7337787120216, None, None, None, None, 105.69385090603, 111.622555938043, 90.3675710900232, None, 97.2042816450264, None]"
O=C(O)c1ccc(=O)oc1,"[None, None, 112.594567379014, None, None, None, None, None, None, None, 114.524157553993, 111.307546419982, 114.448856474041, 110.061313545989]"
C=CCc1ccc(O)cc1,"[None, 88.218352764992, 88.3789950690145, None, None, None, 112.785957623995, None, None, None, 109.649040132996, None, 105.756601806014, 77.4703786130191, None, 110.863897556996, 111.58929796102, 87.3046996610159, None, None]"
OC1C[C@@H]2CC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, 103.478116627024, None, 99.3949155640244, None, None, 96.6872142290121, None, 96.6947443370287, None, None, 99.404955707999, None, 93.8590311660186]"
Cn1cnc(CCN)c1,"[79.7444712289847, None, None, None, None, None, None, None, None, 93.6481881420159, None, None, 115.168609297007, 88.4706113829972, None, 91.483909600987, None, 99.6942373569821, None, 118.98198149001]"
OCCc1ccc(O)cc1,"[97.0260690890126, 76.6458317869963, 103.975103755018, None, None, None, 112.839295889003, None, None, None, 105.055674253036, 93.7354118930097, None, 90.0048708880116, None, 110.815579364011, 111.773158098019, 87.8343172570342, None, None]"
CC(C)C[C@H](N)CO,"[87.0405183719695, None, 87.0593436419933, None, None, None, 98.808822158006, None, None, None, 94.7362887480153, None, None, None, 99.1646197609994, None, None, 100.16361408901, None, 93.144298415004, None, 104.845458738032]"
O=C1CCC(=O)NN1,"[None, None, None, None, None, None, None, None, None, None, None, None, 84.6290012849942, None]"
O=C(O)[C@@H]1C=COC1=O,"[None, 110.600343776984, None, None, None, None, None, None, None, 112.691831274018, None, 117.785321826999, 115.881459520991]"
O=C1CCCCCO1,"[None, None, None, None, None, None, None, None, 93.74545203702, None, 100.449758193001, None, 97.4257923220378, None, 97.9177593780085, None, 94.9170113400227, None]"
OC1CCCCCC1,"[95.0092551630038, None, None, None, None, None, None, None, 102.666119981041, 89.891291759013, None, None, None, None, None, None, None, None, None, None, None, None]"
C=c1ccc(=C)cc1,"[None, None, None, None, None, None, None, None, 111.483248940002, None, 110.654937060024, None, None, None, None, None]"
O=C1COC(=O)CO1,"[None, None, None, None, None, None, None, None, 88.4279407709979, None, None, None]"
CCCCC(=O)CCCC,"[89.273195394004, 87.6460645569745, 82.9052340619945, 84.0611056399655, None, None, None, None, None, 99.4739816980031, None, None, 97.0505419400222, None, 97.6943661740018, None, 89.7595148690246, None, None, None, None, None, None, None, None, None, None]"
C=C/C(C)=C/CCC(=C)C,"[None, 111.049640220991, 99.1018688610508, None, 99.3685601860196, 56.1269149960091, 96.9149999960077, None, 98.4699672980054, 109.222334013039, None, 107.056800454049, 89.6522108300459, None, None, 106.836544795034, 77.3944500240324, None, 86.3351982560381, None, 110.467311869034, None, 88.0922234560251, None, None]"
N=C=NC(=N)N,"[None, None, 88.7893859549771, None, None, None, 98.4448669379975, 101.595589626997, None]"
O=C1CCCCCCC1,"[None, None, None, None, None, None, None, None, None, 93.0940976950237, None, 94.6446724339969, None, 95.1203242560087, None, 90.68760068, None, None, None, None, None, None, None]"
O=C1CCCCCC1,"[None, None, None, None, None, None, None, None, 88.9123777190233, None, 96.1042583680214, None, 96.7775755250336, None, None, None, None, None, None, None]"
C=C1C=CC(=O)C=C1,"[None, None, None, None, None, None, None, None, 111.497681647037, None, 109.608879557026, 112.688066220028, None, None]"
CC#CC,"[125.929133628984, None, None, 90.2219890019985, None, None, None, None, None]"
C[C@@H]1C=CCC(C)(C)C1,"[None, None, None, None, None, 86.567376585987, None, None, None, 100.892779547024, None, None, None, 108.110388065028, 107.471583903036, 84.0567130770123, None, None, None, None, None, None, None, 98.1398975640184, None]"
O=C(O)CCO,"[None, 114.699860074013, 97.7659022000352, 85.6530959730125, 97.7564895650233, 112.554406803008, 96.3452218240194, None, 96.7229822420288, None, 108.983253084036]"
CC(C)(C=O)CCC(=O)O,"[75.0256035490206, None, 78.6965311990266, None, 70.7918003260447, 82.4672327799946, None, None, None, None, None, None, None, None, None, 85.9944608690423, 95.8463521690305, None, 89.6660160280467, None, 112.445847746033]"
CC(=O)CCN1CC1,"[85.1611289170061, None, 84.1960200750172, 79.6515998970051, 79.3296877800332, None, None, None, 94.9854098210283, None, None, 90.9699797300004, None, 94.6986382080033, None, 104.73689968102, None, None, None]"
CC1=CCCC(C)(C)C1,"[100.492428804964, None, None, None, None, 86.747471668996, None, None, None, 88.0520628800195, None, None, 108.347586467, 83.0006154300034, None, 97.8374382259973, None, None, None, None, None, None, None, 85.8501337990144, None]"
CC(C)CC(=O)O,"[88.5390098640385, None, 83.7147206720196, 95.4284311750156, None, 111.359002157995, None, None, None, 95.1661324130358, None, None, None, None, None, 112.943462383025]"
N=C1CCC(N)=N1,"[None, None, None, None, 117.548123425028, None, None, 96.3201214640115, None, None, None, None, 108.591687468026, None]"
CC1=CC(C)(C)CCC1,"[100.331786500978, None, None, 71.7531441140074, None, None, None, None, None, 88.2465906699921, None, None, 108.208906977993, None, None, None, None, None, None, 97.6259676929962, None, 96.4286805210228, None, 84.8216465480072, None]"
C=NN=C,"[None, 53.2215483259965, None, 104.970333029002, None, None, None]"
CCCNCCCO,"[89.5223164670171, 82.0549593670011, 83.7674314279936, 86.1011373990227, 84.777720918011, 89.6114227450062, 98.8364325540076, 99.8316618280275, None, None, 97.312840702002, None, 91.643924396011, None, 92.9378479540258, 90.9003262310336, None, 99.409975780022, None, 91.6169415090078, None, 105.398921676025]"
C[C@@H]1C[C@H](O)O[C@H](C)O1,"[None, None, None, None, None, None, None, None, None, 101.692226013038, None, None, None, 100.977493262024, None, None, 103.480626663018, None, 102.967951810028, None, None]"
C1COC1,"[None, None, None, None, 100.113413368994, None, 93.9456274079961, None, None, None]"
CN[C@H](C)CCC=C(C)C,"[81.8685891940079, None, None, None, 72.2708390389845, 97.3925343449791, None, 98.129229910974, None, 90.2257540560246, None, None, 92.6805692639977, None, None, None, None, 96.2918835590114, None, 82.5350037520019, None, 106.123694571015, 86.7788471190238, None, None, None, None, None]"
CN[C@H](C)CCCC(C)C,"[81.7851304970046, None, None, None, 86.2768399190071, 85.9913233240146, 85.3782470310287, 86.4468948580058, None, 90.1115474180276, None, None, 92.5199269600109, None, 99.5555578680112, None, None, 95.380740491029, None, 94.8536329310044, None, 97.0913300250262, None, 94.9188938670179, None, None, None, None, None, None]"
C1CNC1,"[None, None, None, None, 100.004226803038, None, 93.6663859030591, None, 92.977381021033, None, None]"
C[C@]1(O)CCOC(=O)C1,"[None, None, None, None, None, None, None, None, None, 101.296267834004, None, None, 105.922891690987, 99.1363818559994, None, 95.2012729170184, None, 93.1650062119873, None]"
CCN=C(N)N,"[78.7643021709625, 82.0104062279709, None, 98.2302588600043, None, 100.747824968033, None, None, 86.2768399190071, None, 98.5954690980096, None, None, None]"
C[C@@H]1CC=CC(C)(C)C1,"[None, None, None, None, None, 71.7305537899931, None, None, None, 100.472348517015, None, None, None, 83.6394195919957, None, 107.46781884901, 108.059559836014, None, None, None, None, None, None, 97.7627646550075, None]"
C1CNNC1,"[None, None, None, None, None, 95.6944949909859, None, 88.9594408939936, None, 70.9963682599919, None, None, None]"
O=C1CCCCO1,"[None, None, None, None, None, None, None, 90.5959843660173, None, 95.8275268990067, None, 96.7556127100177, None, 94.2280064580144, None]"
N=N/C=N/N,"[None, None, None, 65.7209000970064, 61.2775088680246, 98.4235316320157, None, None]"
C1CNCN1,"[None, None, None, None, None, 92.9698509130164, None, None, None, 90.5213107950096, 91.2285134380076, None, None]"
C1=NOCC1,"[None, None, None, None, None, None, None, None, 81.6577461700052, None]"
Cc1cc(O)cc(O)c1,"[102.753343731999, None, None, 113.014370899989, None, None, None, None, None, 90.2790923210326, None, None, 112.853101087039, 88.36267983502, 113.798757150006, None, None]"
O=C1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, 89.3453589290002, None, 96.8942921990243, None, None, None, 87.2946595170056, None]"
N#CNC#N,"[None, None, None, None, 89.3986971940082]"
O=C1CCCNN1,"[None, None, None, None, None, None, None, 87.827414658016, None, 92.2375479100104, None, 89.7808501750064, None, 73.7875282920075, 79.0002455550088]"
C1COCN1,"[None, None, None, None, None, 93.6889762270199, None, None, None, 92.4885515100188, None, 91.6225890900114]"
Nc1ccncc1,"[108.097210376026, None, None, None, None, None, None, 98.0319660160412, None, 112.963542670939, 105.762876896034, None, None]"
O[C@H]1CCC[C@@H](O)C1,"[None, None, None, None, None, None, None, None, 103.86717220704, None, 98.8075671400092, None, 97.4094770880077, None, 98.0112582190221, None, None, 105.467320157031, 100.228875025023, None]"
CC(C)=CCC(=O)O,"[98.0652239930286, None, None, 95.8883952720314, 79.6152043750257, None, 111.537214714008, 87.2501063780111, None, None, None, None, None, 108.346331449039, 78.1800912920107, None, None]"
C=C/C=C/C,"[None, 115.233870232985, None, None, 110.189325382005, None, 106.999697134997, 108.249067553999, 106.947613888003, 81.6853565660068, None, None]"
C1CNOC1,"[None, None, None, None, None, 95.7189678420133, None, 92.2469605450045, None, 75.7635541330123, 92.5073767800069, None]"
C1=NCCO1,"[None, None, None, None, None, 112.219944505997, 85.9536727839848, None, None, None]"
CC(C)=CC(=O)C=C(C)C,"[96.8691918389807, None, None, 93.3645540739829, None, None, None, None, None, 84.8498844530072, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)CCCC=O,"[85.7811078089746, None, 84.9804063249987, 84.4106281530104, 83.253501557007, 85.5062588670265, None, 95.036238050007, None, None, 90.1065273460403, None, 97.4006919620299, None, 88.6927495690071, None, 88.9368505700328]"
C1CNCNC1,"[None, None, None, None, None, None, 98.6500623810145, None, 90.6744229910333, None, None, 90.9279366269996, None, None, None, None]"
CCCOCOCCC,"[90.1441778859809, 86.0371314808989, 85.49245366899, 89.837953494005, None, None, None, None, 99.9138655070339, None, None, 98.0269459440182, None, 93.9324497190116, None, 95.6813173020192, None, None, None, None, None, None, None, None]"
C1CNCCNC1,"[None, None, None, None, None, None, None, 98.1988834100121, None, 91.8566499470447, None, 92.8255238430241, 92.4050928130154, None, None, None, None, None, None]"
C1CCOCOC1,"[None, None, None, None, None, None, None, 97.183573848043, None, None, None, 96.1908546100168, None, 95.0086276540054, None, None, None]"
C1CCNNC1,"[None, None, None, None, None, None, 98.0319660160412, None, None, None, 97.5136435820301, None, 80.8664573210055, None, None, None]"
C1CCOOCC1,"[None, None, None, None, None, None, None, None, None, 95.830036935036, None, None, None, None, None, None, None]"
CCC/C=C/C=O,"[89.9822805640329, 71.7487515509828, 101.961427374001, None, 98.4668297530134, None, 100.074507811021, None, None, 97.5456465410563, None, 80.4704991419708, None, 106.611269064032, 111.488896521023, 89.2870005920405]"
O=C(O)/C=C/C=C/C(=O)O,"[None, None, 107.177909691064, None, 118.276661374007, None, None, None, None, 113.596699252052, 113.660705170033, None, None, None, None]"
O=C(O)/C=C/CC(=O)O,"[None, 112.989898049015, 106.324497451007, None, 97.1101552950143, 77.8286862520418, None, 111.434930747017, 113.227096451022, 111.663344023047, None, 80.31989698203, None, 112.88510404603]"
C1COCOC1,"[None, None, None, None, None, None, 103.007484876999, None, 99.0472755780103, None, None, None, None, None]"
C1=NCCCC1,"[None, None, None, None, None, None, 98.1681354690006, 83.777471571986, None, 97.6573431429883, None, 97.0392467779972, None, 85.8990795009978, None]"
O=C(O)C#CCC(=O)O,"[None, 107.012874823981, 122.992391508979, None, 119.741267379984, 79.6729352029869, None, 111.407947860014, 112.378076774026, 85.1109281970259, None, 115.984370997016]"
O=C(O)CCNCC(=O)O,"[None, 112.773407443991, 94.2455767099701, 79.6108118119654, 82.4986082299511, 78.5120435529573, 85.7974230429691, None, 110.995046937986, 112.994290612004, 93.621205254977, None, 92.6849618269866, None, 92.4803938930037, 76.7700785690036, None, None]"
CC(C)=CC#N,"[101.670263198005, None, None, None, None, None, None, None, None, None, None, 106.899295695]"
NCNC1CCCC1,"[81.4506682000287, 77.8217836530236, 78.8226605080292, None, None, None, None, None, None, None, 89.3679492530145, None, 92.1741695010278, 88.162504464026, None, None, None, None, None, None, None, None]"
C=COC(=O)CCOCC,"[None, None, 79.0040106089993, None, 95.6455492890025, 82.2971778409959, 85.7258870169714, 87.6328868679721, None, 113.218311325009, None, 111.704132108015, 92.9962062910212, None, 94.1282325270166, None, 93.9682177320283, None, 101.394159238006, None, None]"
C=C[C@H](O)CC(=O)O,"[None, None, None, None, 97.2626399820217, None, 113.37958113803, 111.610633267037, None, 109.18719350902, None, 110.056293474038, 95.2012729170184, None, 112.406942188024]"
C1=CC[C@@H]2CCCC2=C1,"[None, None, None, None, None, None, None, None, None, None, 109.644020061008, 109.413096749021, 77.0988932850295, None, None, 97.0423843230071, None, 96.6596038330104, None, 77.2814984040322, None, 109.960912106029]"
O[C@H]1OCCO[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 95.1673874310326, None, 95.6926124640263, None, None, None]"
C[C@H](O)[C@H](C)O,"[None, None, None, None, None, 100.382614730028, None, None, None, 103.939335742036, None, None, None, None, None]"
C1CCC2(C1)NN2,"[None, None, None, None, None, None, None, None, 96.1023758410262, None, None, None, 94.3328004609996, None, None, None, 84.1094238330219, None]"
CC=C(C)C,"[100.622323168011, None, 98.3689383490108, None, 85.4479005299955, None, None, 106.283081857005, None, None, None, None, None, None]"
C=C(C)C(=C)C,"[None, None, 107.592065630999, None, None, 109.507850607996, None, 90.6970133150119, None, None, None, None, None, None, None]"
C=C(C)CO,"[None, 100.678798977993, 94.5329758320114, 83.1995357830006, 110.338045015004, None, 88.664511664007, None, None, 81.3138712380173, None, 103.01124993099]"
C=C1C(C)=CCCC1(C)C,"[None, None, 100.490546277969, None, None, None, None, 75.7823794030005, None, None, 108.779312659016, None, 89.7940278640089, None, None, 108.124193262993, 79.7865143319855, None, 97.974862697007, None, None, None, None, None, None, None]"
CC1=C(C)C(C)(C)CC=C1,"[99.5028471120016, None, 99.2443134040122, None, 64.9967547110155, None, None, None, None, None, 85.7660475930126, None, None, 78.5358888950041, None, None, None, None, None, None, None, None, 76.2028104330091, None, 109.098714739994, 109.477730176]"
CC1(C)C[C@@]2(C)C=C[C@@H]1C2,"[85.3958172829843, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.0570663760135, None, 99.83856442701, None, None, 112.436435111021, 111.879207119001, None, 103.449878722024, None]"
NNC(=O)C(N)=O,"[None, 90.6386549780166, None, 89.1338883959991, None, None, 83.7762165540427, None, 86.1977737850284, 120.066317042019, None]"
C#C[C@](C)(O)C1CCC1,"[None, None, None, None, None, None, None, None, None, 131.291825543035, 101.829650484048, None, None, 105.152310639042, 98.6839478670359, None, None, 98.7579939290273, None, None, None]"
C[C@H](O)C(=O)ON,"[None, None, None, None, 71.3515383540226, None, 101.682185869028, None, None, None, 107.889504897015, 90.8745983620272, None]"
NC[C@H](N)C(=O)O,"[88.3921727580169, None, None, None, None, 112.005963937002, 103.072745813049, None, 91.5328553030061, None, None, 100.948627848025, None, None]"
CC(C)(C)N(C#N)CC#N,"[83.9970997219844, None, None, 78.8333281610379, None, None, 64.1220071650125, None, None, 100.412107653024, None, None, None, None, None, None, None, None, 85.0375096440329, None]"
CC1=C(O)COC1=O,"[113.062061584011, None, None, None, None, None, None, None, 89.3704592890438, None, None, 83.6494597360061, None, None]"
CC(C(=O)O)C(=O)O,"[86.5535713879862, 83.1323923199917, None, None, None, None, None, 101.300032887994, None, None, 90.3951814859892, None, None]"
CCc1c(C)c[nH]c1C,"[None, None, None, 108.819473235021, None, None, None, 110.242036137997, None, 99.6647444340208, None, None, 88.4718664010297, None, 89.1307508510426, None, None, 117.860622907023, 89.6748011540245, 85.5821874560488, None, None]"
CC(=O)[C@@H]1CCOC1=O,"[89.3968146669773, None, None, None, None, None, None, None, None, 94.7507214550145, None, None, None, 98.4680847710102, None, 96.5943428969969, None]"
CC1(C)COCOC1,"[91.0415157559269, None, None, None, None, None, None, None, 100.995691023013, None, None, None, None, None, 95.4729843140458, None, 94.5066204540244, None, None, None]"
CCc1c(C)[nH]c(C)c1C,"[None, 106.701630359911, None, 110.078256289018, None, None, 109.946479398994, None, 108.49505108202, None, 99.5455177240008, None, None, 88.3695824340026, None, 84.7112049640006, None, None, 85.6141904150037, 84.6660243160077, None, None, 88.2484731969873, None, None]"
NC(=O)Cc1ccncc1,"[102.765266403004, None, 76.9595862869176, None, None, None, None, None, None, None, 113.800639677001, None, 87.2676766300024, None, 112.447730272992, 106.750576062001, None, None]"
CCCCc1ccccn1,"[89.2016593680063, 87.8575350900113, 78.7617921350045, 98.1813131580208, None, None, None, None, None, None, 100.31107870403, None, None, 97.0618371020293, None, 97.546274050019, None, 87.2400662340364, None, 111.687189365022, 110.184305310035, 112.464673016021, 105.562074016041]"
Cc1n[nH]c(C)c1CN,"[108.479990866022, None, None, None, 110.777301315001, None, None, 75.3694784810085, None, 91.0364956840109, None, None, 103.476861608991, 88.770560684989, None, None, 82.4640952350025, None, 98.7774467080139, None]"
CN1CC(=O)N(C)CC1=O,"[95.1159316929842, None, None, None, None, None, None, None, None, None, 93.3513763850519, None, None, 83.6413021190266, None, None, None, None, None, None]"
O=c1cc(O)cco1,"[None, None, None, 115.884597066019, None, None, None, None, 116.113637851011, 91.1161893270237, 117.550633461021, 110.314827182027]"
CC(=O)CC(=O)NCC#N,"[87.5619783510084, None, 81.2887708780094, 85.1385385929205, None, 100.695114211988, 90.2847399019827, None, None, 94.8021771930272, None, None, 90.5244483400195, None, 111.864774412002, 82.9215492960247, None]"
C=CCCCCCCC=O,"[None, 99.2079178820328, 74.340991230037, 87.5506831890013, 87.655477192022, 87.8688302520184, 81.9338501300215, 84.2706936460071, None, 109.54675616604, None, 105.801782454043, 83.8847756110183, None, 97.1245880020136, None, 96.6025005140476, None, 97.2030266270295, None, 97.6598531790176, None, 88.6293711600244, None, 88.9650884750329]"
CC1[C@@H](C)CCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.4852768600103, None, None, 97.5148986000269, None, 97.2513448200146, None, 97.5155261090253, None, None, 99.5059846570293, None, None]"
CC(=O)[C@H](C)[C@H](C)C(=O)O,"[85.1774441510006, None, None, None, None, None, None, None, 111.350217032017, 94.4018264510036, None, None, None, 100.552669669026, None, None, None, 100.327393938024, None, None, 112.826118200036]"
CCOc1ccnc(N)c1,"[89.3547715640121, 78.185111363998, 103.325004431054, None, None, None, None, 106.932553672041, None, None, 101.628220095022, None, None, 95.0487882300467, None, 113.128577538021, 106.072866342036, 97.0718772459326, None, 114.671622169049]"
Cc1cccc(O)c1C,"[101.976487589998, None, None, None, None, 112.227474614013, None, 103.453016267052, None, 90.1027622920498, None, None, 111.686561856059, 111.098585923046, 111.685934347025, 86.2536220860301, 89.744454653027, None, None]"
CC1=C(C)C(=O)C=CC1=O,"[104.516644022006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.905562497006, None]"
OC[C@@H]1CCN2CCC[C@H]12,"[94.1602354860072, None, None, None, None, None, None, None, None, None, None, 103.022545092997, 92.8656844190297, None, None, 96.7675353810233, None, 90.0105184689973, None, 89.2807255020207, None, 96.6263458560231, None, 96.4142478140235, None, None]"
Cc1ccc(O)c(C)c1C,"[101.807060159998, None, None, None, 111.975843505007, None, 101.787607380976, None, 100.880856875982, None, 89.3591641270367, None, None, 110.817461891042, 111.598083086997, 84.4589463459955, 89.8938017950066, None, None, 88.9694810380218, None, None]"
O=C(O)/C(O)=C(/O)C(=O)O,"[None, None, None, 122.793471156018, None, None, None, None, None, None, 89.7915178280152, None, None]"
COC(=O)[C@H](C)C=O,"[93.752982145001, 100.125336039999, None, None, None, None, None, 98.5935865710144, None, None, None, 101.10613260702, None, None, 89.0686274600211]"
NC1=NC(=O)[C@H](N)C(=O)N1,"[111.032697478034, None, None, None, None, None, None, None, None, None, 104.969078011005, None, None, 102.551913343044, None, None]"
Cc1cc(O)cc(O)c1C,"[102.071868957972, None, None, 112.812940510998, None, None, 112.500441029002, None, 104.000831624024, None, 90.266542140993, None, None, 112.474085650961, 86.3163729860143, 113.397151390021, 85.5119064480122, 88.7661681220001, None, None]"
Cc1ccccc1C(C)C,"[101.391649201977, None, None, None, None, None, 97.398809434999, 75.8746232259816, None, None, 89.8040680079835, None, None, 110.502452373017, 111.131843899997, None, 109.162720658011, 89.4237975540162, None, None, None, None, None, None]"
Cc1ccccc1C(N)=O,"[103.950630903972, None, None, None, None, None, 98.7611314740194, None, None, None, 91.0754012420196, None, None, 111.069720508976, 111.047130185033, 111.604358177017, 109.020276114907, 111.092310833026, None]"
C[C@H](O)[C@H](O)[C@H](O)CC=O,"[None, None, None, None, None, None, None, 87.2519889050063, None, 100.240170187031, None, None, None, 111.253580645975, None, 109.84733297703, None, 111.580512835006, 92.5067492710085, None, 92.5977380759928]"
Cc1cc(C)c(O)c(C)c1,"[102.850607627039, None, None, 103.444858650036, None, None, None, None, None, None, 88.9525382950289, None, None, 110.996929465017, 89.9791430190409, None, None, 82.3511436150024, None, None, None, None]"
C[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, 99.9082179260125, None, None, 112.457770417003, 112.263242626994, None, 97.9648225529967, None, 97.9434872470149, None, 104.249325188003, None]"
Cc1ccccc1C#N,"[105.99442771702, None, None, None, None, None, None, None, None, 90.0098909600346, None, None, 111.594318033043, 111.225342741047, 112.086912598047, 112.694341310047]"
Nc1ccccc1C=O,"[112.013494045019, None, None, None, None, None, 105.095834829006, None, None, 99.1301067660152, None, 112.192961618994, 110.451624144003, 112.819215601018, 111.183927147009, None]"
Cc1ccccc1C=O,"[101.960799865038, None, None, None, None, None, 97.4126146330354, None, None, 90.3926714500312, None, None, 111.236637903018, 110.928530984011, 111.594945542041, 110.284079241033, None]"
C#C[C@](C)(O)C(=C)C,"[None, None, None, None, None, None, 100.631108294007, 131.276137818003, 102.560698469022, None, None, 107.272663550003, 111.321979127017, None, 88.4329608429139, None, None]"
COC(C)(OC)OC,"[88.3771125420192, 91.4632018040393, 88.4649638020115, None, None, None, None, 95.4039583240417, None, None, 101.941347086016, None, None, None, None, None, None, None, None]"
CC(=O)Nc1ncn[nH]1,"[92.4822764200346, None, 88.894807467032, 123.916712266, None, None, None, None, None, 96.9288051940085, None, None, 100.400812491017, None, 107.266388460019]"
Oc1ccc(O)c(O)c1,"[112.409452224018, None, None, None, 113.341930598018, None, 114.416226006016, None, None, 82.0009935930303, 112.766504845044, 111.749940265042, 74.6183502080501, 78.5415364760255, 113.810052312048]"
CC(C)N1CCOC1=O,"[83.7925317880015, None, 92.571382697988, None, None, None, None, None, None, None, None, None, 93.5973599130015, None, None, None, None, None, 94.9584269340251, None]"
O=C1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 90.5646089160252, None, 97.5851796080278, None, 97.7935125960368, None, 98.547778414023, None, None, 106.34771528402]"
c1cc2c(cn1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 105.934814362028, 112.043614477014, 105.691968378999, 87.3398401649985, None, 95.654334415016, None, 87.4126312090288, None]"
c1cnc2c(c1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 112.206139307996, 106.423643873006, 110.114651810997, 86.397321647024, None, 95.5074973089943, None, 87.5349954640052, None]"
O=C[C@H](O)[C@H](O)CO,"[None, None, None, None, None, None, 97.8236330279965, 91.3100896079978, None, 105.033083929022, None, 108.011869152027, 91.9639539860235, None, 103.507609550021]"
N[C@H](CCCO)C(=O)O,"[None, None, 91.4826545829545, 87.8876555220066, 98.131739947039, None, None, 112.50734362802, 100.184949395027, None, None, 95.7039076260335, None, 97.1019976780349, None, 90.3110952800232, None, 104.56747225102, None]"
CN1CCCC[C@@H]1CCO,"[76.42055605603, None, None, None, None, None, None, 84.5963708170052, 94.7714292519979, None, 89.3478689650295, None, None, 88.4555511670352, None, 95.3694453290218, None, 97.8273980820226, None, 93.7630222890113, None, None, 96.2316426950208, None, 93.1919890990262, None, 103.45552630301]"
CC1=NCCN1,"[105.412726874026, None, None, None, None, None, None, None, None, None, None, 90.0575816440212, None, 90.0525615720338]"
O=c1cn[nH]o1,"[None, None, None, None, None, None, 117.418229062034, 78.6733133660495]"
COC(C)OC,"[None, 87.2657941029715, 87.7558786320182, None, None, None, None, None, 93.1769288830286, 99.9326907769507, None, None, None, None, None]"
C=C(O)O,"[None, None, None, 114.661582025003, None, 71.7650667849773, None]"
N#Cc1ccco1,"[None, None, None, None, None, None, None, 119.513481613024, 119.212904801998, 118.523899920025]"
NC1(c2ccccc2)CC1,"[86.3897915390073, 101.601864716981, None, None, None, None, None, None, None, None, None, 95.3650527660329, None, 109.029688750026, 110.807421747032, 111.23601039402, None, None, None, None, None, None]"
C[C@@H]1CCCCN1C(=O)O,"[None, None, None, None, None, None, 104.263757894966, None, 109.253081953997, None, 99.8021689050306, None, None, None, 97.9936879669952, None, 97.305310594021, None, 98.481889969011, None, 91.9896818550298, None, 112.441455183008]"
CC(=O)O[C@H](C)C(=O)O,"[96.7104320620248, None, 102.465317100977, None, None, None, None, 112.980485414003, 97.4640703710125, None, None, None, 101.92942441501, None, None, 114.030307971027]"
Cc1cccc(C(C)C)c1,"[102.446491830953, None, None, None, None, 98.3413279530092, 76.7863938029625, None, None, None, 89.8649363810082, None, None, 111.15506173301, None, 111.129961373002, 85.6330156850275, None, None, None, None, None, None, 109.896278679014]"
CCc1ccncc1,"[79.6515998969338, 101.005731166988, None, None, None, None, None, None, 100.308568668036, None, None, 87.2438312880269, None, 111.618163375018, 105.88147609702, None, None]"
CCOc1cccc(N)c1,"[88.4781414909782, 70.0532222329833, 101.722973953996, None, None, None, None, 105.547013800008, None, None, 101.585549483022, None, None, 94.3622933840321, None, 114.149534681047, 110.149792315016, 112.790977696017, 92.2212326760159, None, 113.826367546007]"
Cc1ccc([C@H](C)O)cc1,"[102.884493113024, None, None, None, None, None, None, None, None, None, 89.5938524930149, None, None, 110.872055174011, 110.823736981026, None, None, None, None, 104.347216592005, None, None]"
Cc1cccc(NN)c1,"[None, None, None, None, None, 85.2169772180078, 59.916441847001, None, None, None, None, None, 112.14401591701, 110.444094036022, 112.109502922026, 76.060365890012, 80.1034063770059, None, 111.805788566008]"
CC[C@@H]1CCCNC1,"[89.3616741630303, None, None, None, None, None, None, None, 99.9295532319943, None, None, 96.8660542940243, None, None, 97.4822681320023, None, 98.6990080829979, None, 90.6317523789983, None, 94.402453960002, 90.3349406219986, None]"
CC(=O)NCC(=O)O,"[91.8095867719495, None, 98.5778988459826, 92.8989423959814, 87.4935798700027, None, 111.964548343, 98.8734555850211, None, None, None, 90.0469139910124, None, None]"
C#Cc1ccccc1,"[None, 138.514454132991, None, None, None, None, None, None, 129.804629213009, 112.350466378024, 111.261110754028, 111.348334505022, None, None]"
CO/C=C/C=C(C#N)C#N,"[63.2692224340254, 107.125198934947, None, None, None, None, None, None, None, None, None, None, 109.207901306039, 116.288085352999, 110.34745764998]"
CC(C)CC1CCCCC1,"[86.9194091349543, None, 85.553322041979, 86.6269899409792, None, None, None, None, None, None, None, None, None, 94.7569965449986, None, None, None, 97.6378903640017, None, 94.7538590000066, None, None, None, None, 97.5324688519825, None, None, None, None, None]"
COCc1ccccc1,"[84.2474758129943, 74.3353436489799, 98.1493101989946, None, None, None, None, None, None, 96.0433899949968, None, None, 82.6718007140132, None, 110.953003834985, 110.944846218006, 111.247933065025, None, None]"
C/C=C/[C@@H]1CCCCN1,"[101.751839368031, None, None, None, None, None, None, None, None, 86.9727474000336, None, None, 106.264884096015, 107.742040282031, None, 99.9119829800387, None, 97.4050845250188, None, 98.9418540660268, None, 90.5690014790141, None, 95.2960267760288]"
O/C=C(\O)c1ccccc1,"[None, None, 105.863905844993, None, None, None, None, None, None, None, 66.3333488809939, 111.385985044998, 69.394337783006, None, 110.940453655017, 111.524664534004, None, None]"
O=CCC[C@@H]1CCCCN1,"[None, 83.6776976410061, 83.367708195004, None, None, None, None, None, None, None, 88.7586380140191, 87.954171476017, None, 98.5923315530175, None, None, 98.2879896880012, None, 97.1867113930351, None, 97.9365846480323, None, 91.1186993630173, None, 95.9417335370037]"
CCCCC(=O)OCC,"[89.3359462939883, 87.7834890279842, 85.1153207599791, 93.3526314029774, None, 101.281835127004, 94.7921370489813, 90.0644842430037, 99.5317125260357, None, None, 96.8735844020052, None, 97.9315645760093, None, 92.163501848019, None, 96.057822701996, None, 101.436202341007, None, None]"
C/C=C/c1ccc(C)cc1,"[100.990043442028, None, 115.283443444003, None, None, None, 103.018152530044, None, None, None, 82.5770468550384, None, None, 105.558308962051, 102.728870881025, 109.81909507203, 110.725845577024, 88.3576597630327, None, None, None, None]"
O=C1CCCCCCO1,"[None, None, None, None, None, None, None, None, None, 97.3530012780076, None, 99.4520188830229, None, 97.2664050360122, None, 96.0484100670198, None, 98.3965487450125, None, 95.69512250002, None]"
O=c1cccccc1,"[None, None, None, None, None, None, None, None, None, 105.608509682031, 107.762120570016, None, None, None]"
CCOC(=O)NCC(C)C,"[89.8254033140723, 93.3570239660376, 100.751590022023, None, 103.293628981026, None, None, 88.5785429310101, None, 101.406081909047, None, None, 95.9266733210774, None, 107.232502974069, None, None, 95.6687671220509, None, None, None, None, None, None]"
CC(=O)C[C@@H]1CCCCN1,"[84.6628867709799, None, 84.2939114789841, None, None, None, None, None, None, None, 95.4629441700355, None, None, 90.3876513780082, None, None, 98.9795046060031, None, 98.5314631800285, None, 98.9205187600093, None, 90.8764808890225, None, 94.9452492450227]"
CCCCc1cccnc1,"[89.3359462939883, 87.7960392080239, 77.6460811330035, 102.558815941991, None, None, None, None, None, None, 100.144788819057, None, None, 97.1032526960318, None, 97.6554606160287, None, 87.8412198560168, None, 110.140379680039, 111.931290366048, 106.237901209047, 105.47798781004]"
CCCC(=O)OCC(C)C,"[89.5085112689806, 84.8448643809842, 93.4141272850004, None, 100.912859835009, 94.1163098559754, 86.9482745489884, 88.9544208220241, None, 100.193107012007, None, None, 97.6975037189939, None, 92.4483909340131, None, 96.7079220259955, None, 95.8714525290028, None, None, None, None, None, None]"
CCOCc1ccccc1,"[88.1945074229809, 85.5683822579767, 74.5072811150095, 98.0438886870111, None, None, None, None, None, None, 101.236026970013, None, None, 94.260009417005, None, 82.4791554510002, None, 110.912215750017, 110.924138421058, 111.255463173006, None, None]"
C=C(C)C1=CC=C(C)CC1,"[None, 81.5742874730019, None, None, None, None, 102.751461205039, None, None, None, 106.995304572026, None, 88.0953610010172, None, None, 106.447489215018, 110.332397434018, 78.5747944530129, None, None, 74.7501270980028, None, 76.179592600032, None]"
C[C@@H]1OC=C[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.891146366, None, None, None, 109.570601508015, 113.259099410013, None, 106.365285536011, None, 106.807679381]"
Cc1cc(C=O)[nH]c1C,"[108.898539368964, None, None, 111.645146262021, None, None, None, 110.905313150963, None, 89.8975668489971, None, None, 117.60773678002, 91.6144314730142, 98.2974023230131, 84.7325402700181, None, None]"
CCOC(=O)CCC(C)=O,"[90.3650610539583, 97.5581967209889, 102.355503026005, None, 94.9452492449871, 81.8127408930063, 85.4246826970184, 86.952667112013, None, 101.466950282001, None, None, 96.2140724429939, None, 94.8981860699989, None, 91.9062231580265, None, 95.4096059050274, None, None]"
C=C(C(=O)O)c1ccco1,"[None, None, None, None, 125.102704276002, None, None, None, None, None, 110.447231581014, None, 111.175769530029, 117.562556132027, 118.52201739303, 116.552266642009]"
C[C@@H]1CCCC1=O,"[None, None, None, None, None, None, None, 100.646796019038, None, None, None, 97.8117103570266, None, 97.0423843230428, None, 90.026206194029, None]"
CC(C)CC(C)(C)C,"[84.4758890889884, None, 83.4869349049883, 81.9482828369851, 83.5622359850123, None, None, None, None, None, 91.9457562249981, None, None, None, 95.644921780004, None, 98.9443641019848, None, None, None, None, None, None, None, None]"
CC(=O)OC(C)(C)C,"[92.8625468739663, None, 100.115923404987, 92.9836561109815, 87.9265610798727, None, None, 97.2996630129996, None, None, 102.181683033015, None, None, None, None, None, None, None, None]"
COC1CC1,"[73.2158675929884, 93.588574786988, None, None, None, 95.6179388930008, None, None, 101.78195979999, None, None, None, None]"
CCOC,"[87.4691070189932, 85.6336431939902, 84.4846742150018, 101.293757797992, None, None, 93.6299903809905, None, 95.2125680790077, None, None]"
CC1CCC(N)CC1,"[88.6940045870396, None, None, None, 87.5500556800028, None, None, None, 100.567729885024, None, None, 95.5495404119595, None, None, None, None, 89.4363477340202, 99.3484798979989, None, None, None, None, None]"
CC(C)(C)ON=O,"[86.2774674280055, None, None, 61.729942856988, 40.003071240983, None, 102.281456964013, None, None, None, None, None, None, None, None]"
CCCCC[C@H](C)NC,"[89.1834616070166, 87.2890119359842, 86.2730748650166, 87.0480484799862, None, None, None, 81.7914055869888, 100.055682541033, None, None, 96.2128174250327, None, 97.1647485780192, None, 95.7271254590462, None, 96.5868127890515, None, None, 99.5725006110397, None, None, 92.6140533100229, 90.1523355030316, None, None]"
CCC(=O)C[C@H](C)CC,"[84.6208436680148, 83.1857305849641, None, 84.0228275909908, None, None, None, 88.9061026289678, 100.334924046005, None, None, 89.6220903980149, None, 89.5781647680188, None, None, 99.8335443550227, None, None, 96.9470029549982, None, 99.4633140449944, None, None]"
O=C1C=CC(=O)N1,"[None, None, None, None, None, None, None, 116.723576599005, None, None]"
CC(C)=CC(=O)O,"[None, None, None, 107.537472348012, None, 108.854613739004, 86.2435819420198, None, None, None, None, None, None, 112.086912598012]"
C[C@](O)(CC=O)CC(=O)O,"[None, None, None, 87.0191830660234, None, None, 97.8694411850235, None, 110.998811992048, 101.272422492064, None, None, 111.106116031062, 89.7720650490643, None, 87.403846083051, 93.656345759031, None, 114.08176370904]"
O=C1C=C(O)CO1,"[None, None, None, 119.328366458027, None, None, None, 119.377312160046, 88.8935524490351, 83.8866581380136, None]"
CCCC(N)=O,"[89.5103937959759, None, 87.09511165501, 101.518406020014, None, 100.122826004006, None, None, 97.9667050799919, None, 92.6529588680317, None, None, None]"
CC(C)ON=O,"[None, None, 62.1560214680181, 40.4410725229829, None, None, None, None, 94.0309686320482, None, None, None]"
C[C@H](N)CC(=O)O,"[None, None, None, 95.4780043860331, None, 111.355237104004, 100.778572909027, None, None, None, 99.9006878180315, None, 92.9278078100155, None, 113.104104687012]"
NC(=O)NC(=O)CC(=O)O,"[107.039230201986, None, None, None, None, 84.3290519830381, 89.7281394190325, None, None, 119.537954464033, None, 119.482106163031, 92.203662423989, None, 113.503200411003]"
CN(C)C[C@H](O)CC(=O)O,"[81.8453713609595, None, 80.8331993439468, None, None, None, 95.9950718019761, None, 111.653931387963, 93.013149034014, None, None, None, None, None, 94.4997178549705, None, None, 102.389388511955, 93.3494938579496, None, 114.414343478985]"
O=C(O)CC(=O)CC(=O)O,"[None, 111.714172252025, 88.2729460479969, None, None, None, None, None, None, 117.706883202019, 91.4795170380338, None, None, None, None]"
CC(=O)OCCO,"[95.6367641629533, None, 101.099230008002, 95.7013975900041, 87.5500556800028, 97.2444422209963, 97.2839752880035, None, None, 97.7935125960012, None, 94.8197474450186, None, 105.468575175028]"
CC(=O)OC(C)OC(C)=O,"[None, None, None, 93.8584036570202, 91.8641800550613, None, None, None, None, None, None, None, 97.7157014800549, 101.168255998042, None, None, None, None, None]"
CC(C)COC=O,"[88.9343405340392, None, 87.4151412449868, 96.3094538110027, 100.972473190036, None, None, None, None, 95.761010945032, None, None, None, 96.9495129910276, None, 98.0922068800318]"
O=CCC=O,"[None, 74.3372261760108, None, None, None, 87.6818325700268, None, None]"
CCNCC(=O)O,"[84.9094978079994, 83.2553840839666, 78.4474101259778, 86.1055299620116, None, 109.598211903981, 100.643030965012, None, None, 92.1691494290048, None, 92.9102375580242, 76.5485678920279, None, None]"
O=C1NCOCN1,"[None, None, None, None, None, None, None, 104.877461697022, 90.6537151940142, None, None, None, None]"
C=CCCCC,"[None, 99.2210955709817, 74.4859458090099, 87.87698786898, 89.152713666005, 108.853986229988, None, 105.809940071004, 83.9757644160026, None, 97.5500391040095, None, 97.0179114719976, None, 100.135376183992, None, None]"
CC(C)CCC#N,"[88.1436791939665, None, 88.1781921890221, 83.5158003189868, None, None, None, None, None, 95.649941852027, None, None, None, None, None, 91.6320017250055, None]"
C[C@H](N)[C@H](C)O,"[None, None, None, None, None, 101.187708777028, None, None, None, 99.5881883360358, None, None, 100.125963549033, None, None, 105.576506723005]"
CC(C)CON=O,"[88.7586380139477, None, None, 62.2796407409556, 39.1565615999801, None, None, None, None, None, None, None, None, 96.1406538900009, None]"
CC(=O)CC(=O)OC(C)C,"[None, None, 78.1581284769948, 85.2671779380237, None, 101.805805142001, 95.4070958690338, 89.2060519309952, None, 94.4746174950339, None, None, 90.8764808890225, None, 97.1936139920176, None, None, None, None, None, None]"
NC(=O)C#CC(N)=O,"[None, None, 117.560673604996, None, None, None, None, None, None, None, None]"
C1=COCCO1,"[None, None, None, None, None, None, 113.020018481046, None, 95.1799376110366, None, None, None]"
CC(C)CCC[C@H](C)N,"[87.3768631961191, None, 86.0829396381043, 86.9495295670922, 87.5494281711114, None, None, None, None, None, None, 94.9885473661274, None, None, None, 97.0405017961189, None, 95.8187417731002, None, 97.0304616521085, None, None, 100.714566991117, None, None, 99.0522956501047, None]"
NNC(=O)CCC(=O)O,"[87.5877062200148, 84.2518683759832, None, 91.6313742160071, None, 96.9325702480347, None, 113.177523240005, 89.5122763229711, None, 85.0186843740091, 93.7818475589994, None, 92.718847313008, None, 112.714421597997]"
CC(C)COC(N)=O,"[88.9864237810147, None, None, 93.9399798269926, 99.8272692650386, 106.751831080034, None, None, None, None, None, None, None, None, 96.7355324220328, None, None, None]"
CCCCC[C@H](C)O,"[89.1721664450094, 87.4440066589852, 86.6395401209831, 88.4687288560019, None, None, None, 100.076390338016, None, None, 97.0122638910118, None, 97.2582474189971, None, 95.9247907940108, None, 97.6140450220262, None, None, 100.799908215008, None, None, 103.643151494]"
CC/C=C/CCO,"[75.8934484960054, 99.7400455139734, None, 101.827140448019, 73.9895861899968, 97.2042816449907, 100.505606494002, None, None, 83.6952678929974, None, 106.577383578011, 106.597463865996, 85.963712928013, None, 93.4279324830013, None, 105.533208602007]"
N#CCCCC#N,"[None, None, 84.0115324290193, None, None, None, 93.2007742250041, None, None, None, None, None]"
C1=CC=CCC=C1,"[None, None, None, None, None, None, None, None, None, None, None, 73.9004799120077, None, None, None]"
CC(C)(C)C(=O)C(C)(C)O,"[74.3460113020243, None, None, 75.9994975169873, None, 73.9262077810141, 66.2316924229652, None, 87.9045982649994, 98.8565128420283, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.426789706031]"
OC1CCC(O)CC1,"[96.6878417380105, None, None, None, None, None, None, None, None, 92.5299671040212, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@H](C)O,"[None, 102.286477036001, None, None, None, None, 98.7366586230098, None, None, None, 101.694736048996, None, None, 108.293620692994]"
COC(=O)C(C)C,"[93.0639772630284, 100.457915810016, None, 91.5347378300014, 81.6458234990353, None, 98.1260923660176, None, None, 87.9623290930321, None, None, None, None, None, None]"
C=C1CCOC1=O,"[None, None, None, None, None, None, None, 110.634856772111, None, 81.9426352561063, None, None, None]"
CN=O,"[39.7068869929818, None, 68.3413776809892, None, None]"
CCN=O,"[58.7373524359995, 39.2726507649723, None, 99.8668023319922, None, None, 66.0001416019969, None]"
C/C=C/CCCC(=O)O,"[101.537231290002, None, 100.505606493931, 75.0676466519858, 86.2768399190071, 95.7089276980208, None, 111.642008716993, 86.7242538360189, None, None, 106.470079538996, 106.579266105006, 84.7319127610197, None, 98.0758916460016, None, 92.629741035019, None, 112.506088609988]"
NCC(=O)c1ccccc1,"[82.5174335000106, 77.8399814140133, None, None, None, None, None, None, None, None, 101.608139807001, None, 72.9849442810007, None, 109.585034215015, 111.412967932001, 111.173259494, None, None]"
OCC1=CCN2CCC[C@H]12,"[81.5366369330256, 102.091949246028, None, None, None, None, None, None, None, None, None, 103.437956051018, 79.9264488390246, None, 112.91334195103, 75.8840358610292, None, 91.6138039640158, None, 97.8895214730441, None, 96.5679875190277, None, None]"
C[C@H](N)[C@]1(C)CCCO1,"[None, None, None, None, None, None, None, None, None, 99.6327414750303, None, None, None, 99.5310850170373, None, 100.147298855015, None, None, 97.2406771670415, None, 96.3722047110227, None, 92.0380000480149, None]"
CC[C@]1(C)NC(=O)NC1=O,"[91.569878333984, None, None, None, None, None, None, None, None, None, 100.604125407003, None, None, 98.3149725750044, None, 101.837808101028, None, None, 107.395655314014, 121.475702256028]"
COC(=O)C(=O)OC,"[94.3691959830503, 98.7937619420797, None, 86.5654940590988, None, None, None, None, None, None, None, None, None]"
O=C1Cc2ccccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, 81.9031021890278, None, 111.742410157025, 111.984001122022, 111.413595441035, 113.978852233015]"
CC1=CC(=O)C=CC1=O,"[106.692845234004, None, None, None, None, None, None, None, None, 85.7214944540181, None, None, 111.929407839017, 111.891129790007, 111.794493404001]"
CN1CC=CC1,"[76.6577544580019, None, None, None, None, None, 89.8912917589773, None, None, 75.3544182650109, None, 113.789344515012, None, None, None]"
C=C1CC[C@@H]2[C@H](C1)C2(C)C,"[None, None, None, None, None, None, None, 94.4990903460077, None, None, None, 110.365027902007, None, 83.9575666550129, None, 94.6553400870056, None, None, None, 82.4101294609961, None, None, None, None, None, None, None]"
CC1=C[C@@H]2[C@H](CC1)C2(C)C,"[101.166373470975, None, None, None, None, None, None, 96.0245647249729, None, None, None, 86.2178540730134, None, None, 107.475348956991, None, None, 91.3828806519924, None, 81.3402266159865, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@@H]2[C@H](C1)C2(C)C,"[None, None, None, None, None, None, None, 92.7395551100271, None, None, None, 100.538236962027, None, None, None, 95.9712264600006, None, 92.4640786590092, None, None, None, 92.3178690620217, None, None, None, None, None, None, None]"
NNCc1ccccc1,"[67.7276738790406, 56.295714917011, 93.8025553560185, None, None, None, None, None, None, 80.0350078960359, None, 78.3940718610412, 80.1354093360321, None, 110.895273007024, 110.969946578014, 111.196477327048, None, None]"
O=N/C=C(/C=N/O)NO,"[None, 56.7625816129737, None, None, None, 60.6073292560045, None, 32.5068487270042, None, None, 79.3478855410229, None, None]"
C=C1C=C[C@H](C(C)C)CC1,"[None, None, None, None, None, 87.8010592800468, None, None, None, None, 110.884605354051, None, 109.409959204029, 107.080018287026, None, 94.673537848031, None, None, None, None, None, None, 97.183573848043, None, 86.6784456790276, None]"
NOCc1cccc(O)c1,"[54.9377854409794, 45.5715861070134, None, None, None, None, None, 112.614647666999, None, None, 82.4000893170215, None, 82.2369369770054, None, 111.760607918015, 110.755338500021, 112.066832310027, 88.4342158610177, 112.029809279013]"
Nc1ccc(C=O)cc1,"[108.37017679105, None, None, None, 102.475984754021, None, None, None, None, 94.9188938670179, None, 112.28144038802, 111.392260135018, None, None, None]"
OC[C@@H]1CO1,"[93.7266267670319, None, None, None, None, 104.463933266032, 90.3129778070541, None, None, 103.473096555037, None]"
COC(=O)CC(C)C,"[93.7222342039716, 100.712056954981, None, 94.3622933839964, 83.5534508589988, 88.517047048987, None, 98.1618603789986, None, None, 92.7815982129923, None, 95.1378945080001, None, None, None, None, None, None]"
CC(C)=CCO,"[97.2300095140328, None, None, 96.466331060999, 79.6836028559957, 87.58958874701, None, None, None, None, None, 107.556297618036, None, None, 103.737277844012]"
NCC(=O)NCC(=O)O,"[86.5096457580257, 84.8040762959802, None, None, 94.5907066599904, 85.7202394359499, None, 110.143517224996, 101.599982190022, None, 85.4654707820225, None, None, 81.1758192580092, None, None]"
C=CO,"[None, 109.809054928002, 110.304787037999, None, None, 83.222126106997]"
C=CCOCC=C,"[None, 95.7497157830248, 70.7717200379884, None, None, None, 109.671002948012, None, 106.64829209501, 79.693643000006, None, None, None, None, None, None]"
CCCOC,"[90.2132038760028, 85.5583421139842, 85.6963940940101, 85.2809831360067, 99.9490060110166, None, None, 98.102874532987, None, 93.7492170910105, None, 95.2119405700093, None, None]"
C=CCOC(=O)OCC,"[None, 99.2167030080106, 79.7218809049347, 103.655074165005, None, 103.983888881031, 94.7877444859923, None, 110.488019666018, None, 108.006221571041, 82.9548072730121, None, 96.5566923570206, None, 101.622572514036, None, None]"
CC/C=C/C=O,"[73.350154519006, 101.589314536977, None, 98.4699672980054, None, 100.753472549019, None, None, 79.886288263019, None, 106.696610288031, 111.485131467033, 89.3127284610112]"
O=N/C=C/NO,"[None, 59.3021105359825, None, 90.8852660150003, 32.5965825139917, None, None, 59.4138071380216, 71.671567944035]"
C=CCNC(N)=O,"[None, 93.7887501580177, None, 96.7141971159796, 99.4752367159999, None, 109.844195432002, None, 107.357377265003, None, None, 102.738283516001, 107.492919209018, None]"
NC(=O)/C=C/C(=O)O,"[None, None, 98.6293545840311, None, 104.799650581005, None, None, None, None, None, 114.007090138015, 115.69257931204]"
CC(C)(O)CO,"[None, None, 99.1250866939922, 83.935603839997, 97.7615096370106, None, None, None, None, None, None, 104.049777326007, 93.9268021379902, None, 102.628469440993]"
CC1(C)CO1,"[95.4510214989942, None, None, None, None, None, None, None, None, None, None, 102.747068641997, None]"
CC(C)(O)O,"[89.094982838026, None, 101.549153961007, None, 102.016020657041, None, None, None, None, None, None, None]"
C=CC(C)(C)C,"[None, 95.9367134649986, 72.8525398819961, None, None, 108.664478512003, None, 105.847590610998, 100.950510374985, None, None, None, None, None, None, None, None]"
CCC(C)(C)C(C)C,"[88.0169223759655, 82.2124641259958, 84.589468217987, None, 79.9634718700025, 85.218232235969, None, None, None, None, 96.2868634870241, None, None, None, None, None, None, None, 93.9293121740195, None, None, None, None, None, None]"
C=C(C)C(C)(C)CC,"[None, 96.763142817963, 91.9482662609917, 74.3460113019886, None, 72.1409446759914, 89.2644102679906, 109.518518261004, None, 88.5496775170116, None, None, None, None, None, None, None, None, 96.6520737249938, None, 99.0152726190198, None, None]"
O=C(O)C(O)(O)C(=O)O,"[None, 113.911081260972, None, 86.3615536339716, None, None, None, None, None, None, None, None]"
C=CC(C)(C)C(C)C,"[None, 94.5430159760038, 71.2749822560019, None, 66.8397486439995, 85.5476744609933, None, 108.41661245704, None, 104.457658176012, None, None, None, None, None, None, 94.2499692730303, None, None, None, None, None, None]"
CC[C@](C)(O)C(C)=O,"[90.5796691319871, None, None, None, None, 86.7888872629984, None, 100.571494939014, None, None, 97.2011441000343, None, 100.59345775403, None, None, 105.371938789022, 94.5712538810396, None, None]"
CC1CN(C(C)C)C1,"[92.0919658219856, None, None, 81.4004674800127, 83.2108309450077, None, None, None, None, None, None, 98.7341485870162, None, None, 90.1586105930514, None, None, None, None, None, None, None, None]"
CC1(C)CCC(=O)CC1=O,"[76.189632743971, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.2921329050186, None, 89.143301031011, None, 88.0294725560052, None]"
CCC(C)(C)CC,"[88.5446574450243, 83.7661764099967, 86.4989781049813, None, None, None, 99.0529231590317, None, None, 96.8679368210195, None, 100.247700295047, None, None, None, None, None, None, None, None, None, None]"
CC[C@](C)(O)[C@H](O)C(=O)O,"[89.3936771220209, None, None, None, None, None, None, None, 113.080259345001, 98.8069396310107, None, None, 96.9564155900458, None, 102.572621139991, None, None, 107.164104493027, None, 105.296637709034, None]"
O=C(O)OO,"[None, None, 84.2619085199936, 47.2689979519726, 115.627945885024, 95.4604341340061]"
CC(C)C(N)=O,"[82.1095526499703, None, 84.7181075629832, 100.741549878013, None, None, None, None, 89.0629798789997, None, None, None, 112.055537148019, None]"
C=CC(C)C,"[None, 97.3530012779898, 74.0924976660045, None, 109.430667001012, None, 105.87206346199, 81.596250288, None, None, None, None, None, None]"
CCCCCCNCCO,"[89.2895106280342, None, 86.8378329650175, 87.8512600000271, 81.5353819150288, 83.0470510960289, 85.5050038490297, 81.2517478470315, 97.7357817680399, None, None, None, 97.0825448990484, None, 97.3686890030393, None, 96.2297601680613, None, 97.4113596150743, None, 91.0214354680845, None, 93.0740174070744, 91.3477401480098, None, 92.5450273200188, None, 104.745057298035]"
CC(C)=C(C)C,"[95.5715032270111, None, None, None, None, 84.8643171600243, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)CC,"[None, 98.3758409479934, 96.1042583679858, 77.2093348690004, 110.422131220988, None, 88.2829861919894, None, None, 85.5319867359972, None, 99.6936098480015, None, None]"
CCCC(C)(C)CC,"[88.0577104610053, 86.7192337639603, 83.9142685339795, 86.1776934969721, None, 83.4812873239669, 88.5415198999965, None, None, None, 96.0270747610023, None, 96.8673093120211, None, None, None, None, None, None, None, 96.8647992759917, None, 99.0786510280025, None, None]"
O=C(O)C(O)O,"[None, None, 88.4072329739789, 85.2759630640015, None, None, None, None, None]"
C[C@H](N)[C@H](C)N,"[None, None, None, None, None, 99.6547042900105, None, None, None, 99.0811610639961, None, None, None, None, None, None, None]"
CC(=O)C(C)C,"[84.1313866480377, None, 80.8840275729968, 78.9933429560263, None, 94.5762739530269, None, None, 85.5934826180203, None, None, None, None, None, None]"
CCC(=O)C(C)(C)C,"[84.0171800100051, 81.6621387329941, None, 79.4137739859992, 76.3891806060022, None, None, 100.383869748024, None, None, 89.1928742420285, None, 99.7456930950305, None, None, None, None, None, None, None, None]"
C=C[C@H](C)C(C)(C)C,"[None, None, None, None, 85.1642664620339, None, None, 109.291987512041, None, 104.895659458048, None, 99.3171044480425, None, None, 99.7525956940487, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(C)(C)C,"[87.1603725909879, None, None, None, 83.2867595339944, None, None, 98.935578976007, None, None, 95.3104594830281, None, None, 98.1599778520034, None, None, 99.9289257230316, None, None, None, None, None, None, None, None]"
CC[C@H](O)C(=O)O,"[94.2242414040239, None, None, None, None, 113.527673262012, 102.358640570997, None, None, 101.195866394007, None, None, 107.676779346017, None]"
CC[C@H](C)C(C)C,"[None, None, None, None, 85.9392400770034, None, 99.5009645850063, None, None, 96.3370642070044, None, None, 98.84961024301, None, None, 93.7548646720319, None, None, None, None, None, None]"
CC[C@H](C)C(C)=O,"[89.1759314989999, None, None, None, 84.0535755320202, None, 100.212559791029, None, None, 97.0304616520015, None, None, 99.8680573500069, None, None, 94.6948731540128, None, None]"
CC(=O)[C@H](C)[C@H](C)O,"[86.1958912579975, None, None, None, None, None, None, 94.3999439240084, None, None, None, 98.8276474279941, None, None, None, 100.550159632997, None, None, 106.007605405987]"
CC[C@H](O)C(C)C,"[89.2060519310309, None, None, None, 87.4126312089931, None, 99.2719238000139, None, None, 96.6476811620049, None, None, 103.080275920958, 94.313347682013, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)O,"[87.7401909070222, None, None, None, None, None, 99.4520188830229, None, None, 95.8319194620313, None, None, 98.7956444690393, None, None, None, 100.104628243016, None, None, 103.205777721034]"
C[C@H](N)[C@H](O)C(=O)O,"[None, None, None, None, None, None, 113.203251109011, 100.794260634023, None, None, None, 102.403821219025, None, None, 104.06923010503, None]"
C/C=C(/C)C(C)=O,"[97.3335484989854, None, None, 90.9323291900242, 80.7974313310014, None, 83.017558173032, None, None, 104.163356455042, 87.6140615980196, None, None, 94.5587037010356, None, None]"
CC(=O)[C@H](C)C(C)C,"[83.5371356250043, None, None, None, None, 86.7575118130063, None, 94.693618136016, None, None, None, 99.8642922960164, None, None, 93.7065464790112, None, None, None, None, None, None]"
CC(C)C(C)C(C)C,"[None, None, 81.255512901022, 85.3318113650389, None, None, None, None, None, None, None, None, None, None, 94.02406603303, 97.9930604580324, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](C)C(C)C,"[None, 97.5858071170262, None, None, None, 86.5134108120162, None, 110.494922265036, None, 88.1756821530284, None, None, None, 99.1909751390042, None, None, 94.2060436430342, None, None, None, None, None, None]"
C#C[C@H](O)C(C)C,"[None, None, None, None, 89.5141588499664, None, 131.405404672033, None, 105.043124072961, 97.0681121920135, None, None, None, None, None, None]"
C/C=C(/C)C(=O)O,"[100.521294218998, None, None, 103.006857368001, None, 108.128585826018, 83.7341734510419, None, None, None, 88.4135080640344, None, None, 110.297256930036]"
CC(C)C(=O)C(C)C,"[78.8283080890149, None, 80.4372411650191, None, None, None, None, None, None, None, 86.004501013017, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C(C)C(C)C,"[None, None, None, 94.7563690360002, 90.6894832069952, 73.2629307679766, None, 84.8806323940009, None, None, None, None, None, 85.355656706943, None, None, 86.9250567160113, None, None, None, None, None, None]"
O=C(O)[C@@H]1NCC[C@@H]1O,"[None, 112.62594282897, None, None, None, None, None, None, None, None, None, 94.2192213320009, 91.2366710550048, None, 99.4946894949865, None, None, 105.881476096984]"
COc1cc(OC)ncn1,"[84.153349463018, 106.570480979028, None, None, None, None, None, None, None, None, None, None, None, 116.997170523027, None, None, None, 106.437449071007]"
C[C@@H]1CCN2CC[C@H](O)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.4639415540285, None, None, None, 96.5497897580023, None, 88.0125298130123, None, 87.4960899060321, None, 97.8299081180163, None, None, 99.4106032890204, None]"
CN[C@H](CC(=O)O)C(=O)O,"[90.0224411400029, None, None, 92.7878733030121, None, 108.527681550009, None, None, 108.485638447044, 94.3070725920288, None, None, 99.1301067659796, None, 91.6784373910309, None, 110.570223344989, None]"
CNC(=O)NN,"[None, 97.7728047990178, None, 79.6170869020209, None, None, None, None, 101.159470872028, 87.1133094160354, 82.8694660490135, None]"
CN[C@H](CC(C)C)C(=O)O,"[84.4056080809874, None, None, 87.5506831890013, 86.536628645029, None, None, None, 110.617286520012, 93.912996940025, None, None, 95.4918095840339, None, 97.5029759290213, None, 93.7197241680136, None, None, None, None, None, None, None]"
CN(C)Cc1cccn1C,"[81.4374905110263, None, 66.9395225750329, None, None, None, None, None, 81.8459988699936, None, 91.4487690969687, None, None, None, None, None, 85.8501337989787, None, 117.319710148998, 117.472822345004, None, 92.7433201640176, None, None]"
Cc1cccc(C)c1O,"[103.561575324027, None, None, None, None, None, None, None, None, 90.2935250280319, None, None, 111.028304915009, 111.75056777404, None, None, None, None, 84.2775962450253]"
CC(=O)c1ccccc1C,"[None, None, 95.2652788350351, None, None, None, None, None, 99.6252113670136, None, 94.8203749540527, None, None, 108.730994466031, 111.64012619007, 110.932296038037, 110.877075246034, 92.2488430720176, None, None]"
COc1ccccc1C,"[67.0317663978714, 102.370563242002, None, None, None, None, None, 102.94285145002, None, 96.5886953160111, None, None, 110.494294756002, 111.001322028006, 111.866656938997, 110.848837340999, 89.7463371800223, None, None]"
CCc1ccccc1N,"[77.7948007660204, 101.183316213968, None, None, None, None, None, 105.084539666999, None, 98.5346007250206, None, None, 86.5366286449933, None, 110.390755771014, 111.889247263011, 110.893390480029, 111.418615513022, 90.9091113570114, None]"
CC(C)OCO,"[86.3025677880135, None, None, 90.348118311001, 98.5891940080254, None, None, None, 93.8226356440391, None, None, None, 94.7431913470335, None, 102.961676719972]"
C[C@H](CN)c1ccccc1,"[None, None, 86.6050271260346, None, None, None, None, None, None, None, 99.8216216840171, None, None, None, 88.6601191010181, None, 97.9196419050394, None, 109.948361926025, 110.804911711038, 111.268640862044, None, None]"
CC(C)=CO,"[99.6791771410022, None, None, 109.869923301009, 85.6148179240021, None, None, None, None, None, 107.271408532006, 76.3929456600106]"
COCCC(=O)O,"[88.2258828730444, 85.5734023300353, 82.8669560130198, 95.5928385329929, None, 112.184804002014, None, None, None, 94.2305164940438, None, 93.5484142110538, None, 112.789095169022]"
C#CC(O)(C(C)C)C(C)C,"[None, 119.323973895003, 84.7363053240086, 70.7321869710169, None, None, None, None, None, None, 105.144153022027, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1CCCC[C@H]1C,"[None, None, None, None, None, None, None, None, 98.761131473948, None, None, None, 96.7543576920209, None, 96.8051859209996, None, 96.7901257050019, None, 96.7593777640082, None, None, 98.7981545049973, None, None]"
C[C@@H]1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 98.9970748580301, None, None, None, 98.0909518619993, None, 97.3467261880234, None, 96.6206982750017, None, 98.0708715740143, None, None, 103.043880399014]"
Cc1cccc(O)c(=O)c1,"[97.8644211130005, None, None, None, None, None, None, None, None, None, 89.8467386200184, None, None, 108.332526251002, 106.603111447017, 109.564326417996, 92.9177676660052, None]"
CC[C@H](C)[C@H](C)CC,"[87.7954116989898, None, None, None, None, None, 87.7941566809929, 99.3591475510433, None, None, 95.953656208045, None, None, 98.887260783022, None, None, None, 98.9374615030379, None, None, 95.9454985910299, None, 99.3716977310117, None, None]"
C[C@@H]1CCCN[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.1828175220248, None, None, None, 97.6153000400231, None, 98.2183361890344, None, 90.4949554170227, None, 94.6603601590286, None, 100.174909251017, None, None]"
Cc1ccncc1C,"[103.314964287043, None, None, None, None, None, 104.568727269017, None, 90.900953740032, None, None, 111.894894844033, 106.097966702044, 105.791114801034, 90.0243236670338, None, None]"
C[C@@H]1CC(=O)[C@H](C)CC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.962433046026, None, None, None, 89.6346405780189, None, None, None, None, None, None, None]"
C[C@@H]1CCCCC1=O,"[None, None, None, None, None, None, None, None, 100.644285983045, None, None, None, 97.4490101550149, None, 97.7840999610249, None, 97.2751901620257, None, 90.1561005570221, None]"
CCC[C@H](C)C(C)C,"[88.5584626429894, None, None, None, None, 85.9348475140502, None, None, None, None, 96.194619664043, None, 96.2385452940391, None, None, 98.7561114020321, None, None, 93.7027814250207, None, None, None, None, None, None]"
Nn1cncn1,"[82.4276997130231, None, None, None, None, None, 86.9168990990319, None, 118.09405625504, 116.05339698702]"
C#C[C@H](C)CO,"[None, None, None, None, 98.3783509839871, 131.542829143007, None, 101.783214817987, None, None, 94.9075987050108, None, 105.028063856999]"
CCC(O)CC,"[None, 85.1077906519981, 96.4286805210228, None, None, None, None, None, None, None, 93.0928426770269, 103.166872163025, None, None, None, None, None]"
OC1[C@@H](O)CC[C@H]1O,"[None, None, None, None, None, None, None, None, 107.401930404033, None, None, 105.469830193025, 96.3402017520321, None, 98.6161768950287, None, None, 105.489282972047]"
CCCCCC(=O)C(C)=O,"[88.9462632050091, 87.6855976239817, 87.8901655580002, 81.291280914003, None, None, 74.5091636420048, 85.3180061670381, None, 100.134121166049, None, None, 96.8108335020567, None, 97.3203708100186, None, 97.8474783700076, None, 87.58958874701, None, 93.4097347220115, None, None]"
CC(C)(N)c1ccccc1,"[69.0542279050086, None, 75.160517984001, 90.8294177139986, None, None, None, None, None, None, None, None, None, None, None, None, 98.8307849730219, None, 108.627455481007, 110.720825505001, 111.378454937017, None, None]"
NC(=O)NC[C@H](N)C(=O)O,"[104.189084323977, None, 102.612781716033, None, None, None, None, None, 112.336033670953, 108.415357439007, None, 111.171376966969, 94.2091811879906, None, None, 110.316082199988, None, None]"
C=C(C)C(=O)OC(C)(C)C,"[None, 104.517271531004, 99.7111801000106, None, 99.1489320360034, 93.3808693080131, 87.7966667169866, None, None, 110.233878521053, None, 88.6218410520434, None, None, 102.257611622038, None, None, None, None, None, None, None, None]"
CC(=O)c1cccc(C)c1,"[None, None, 97.2482072749868, None, None, None, None, 103.186952450974, None, None, 95.454159044022, None, None, 110.172382638994, 111.166356895017, 111.008224627024, 90.1498254670023, None, None, 109.901926259999]"
CCCCOC(=O)C(N)=O,"[89.3867745231097, 88.8169963511214, None, None, 103.639386440152, None, 85.6217205231274, 105.105874973159, None, 100.360651915154, None, None, 97.1515708891238, None, 98.0225533811363, None, 95.8043090661724, None, 118.629948941114, None]"
O=C1CC(C(=O)O)=CO1,"[None, None, None, 115.024909735978, None, None, None, None, None, 79.0774291619923, None, 114.825361874018, 117.420111588994]"
CC(C)COC(=O)[C@H](C)O,"[88.9600684030099, None, 87.7778414470341, None, 102.073751485038, None, None, None, None, None, None, None, 95.8036815570313, None, None, None, 97.1860838840367, None, None, 101.631985149048, None, None, 108.132978389042]"
OCC1CCNCC1,"[95.8369395340186, 85.5978751810449, None, None, None, None, None, None, 102.669885035031, 93.6450505970595, None, 97.1390207090485, None, None, None, None, 96.5416321410586, None, None, None, None]"
OCc1ccccn1,"[87.5525657159965, 97.8022977220147, None, None, None, None, None, None, 104.184691761023, 78.4141521490261, None, 112.335406162026, 110.644896916014, 112.94534491002, None]"
CC(C)C1=CC[C@H](C)C=C1,"[74.9057493300379, None, 98.2748119990345, None, None, None, None, None, None, None, None, None, None, 83.6325169930488, None, None, None, 108.419122493033, 75.8884284240181, None, None, 100.652443600024, None, None, 108.665106021019, 108.346331449039]"
Cc1ccc([C@H](C)N)cc1,"[102.880728058998, None, None, None, None, None, None, None, None, None, 89.5348666470211, None, None, 110.661839659007, None, None, 100.390144838009, None, None, 99.0711209200215, None, None, None]"
CC(=O)NCCCCN,"[89.0284668839799, None, 101.35588118896, 99.8166016119585, 84.4520437469772, 90.9913150359466, 82.8650734859533, 88.9550483309869, 97.2557373829678, None, None, 107.442090979968, 90.6198297079927, None, 96.8051859209639, None, 96.1111609669683, None, 90.4855427819751, None, 98.9042035259792, None]"
C=C1C[C@H](C(=O)O)CC1=O,"[None, None, None, None, None, 110.823109472028, None, None, None, None, 110.157322423032, None, 82.7257664880196, None, None, 111.311938983042, 90.8432229120351, None]"
CC1=CCC(=C(C)C)CC1,"[100.765395220024, None, None, None, None, 95.7622659630288, None, None, None, None, 87.8801254140256, None, None, 108.276677950036, 74.6032899920168, None, 85.284748190015, None, None, None, None, None, 81.3885448090428, None, 86.0465441160179, None]"
C=C(C)C1=CC[C@H](C)CC1,"[None, 89.6754286629873, 107.888877387981, None, None, None, None, None, None, None, 107.393772787018, None, 88.3896627219876, None, None, 104.592572610992, 79.6986630719933, None, None, 100.622950676991, None, None, 97.5901996800151, None, 84.533619917021, None]"
Cc1cccc(CO)c1,"[102.694357886005, None, None, None, None, 98.5132654190388, 84.1671546610188, None, None, 89.7890077920215, None, None, 111.181417111015, 110.830012071046, 111.331391762029, 82.7220014340291, None, 102.703770521017, 110.979359213061]"
CCc1cccc(N)c1,"[78.8778812999967, 100.405205054006, None, None, None, None, 105.66561300103, None, None, 100.19185199401, None, None, 87.1930030590126, None, 111.694719473003, 110.505589918045, 111.981491086028, 92.5707551890252, None, 111.296878767009]"
NCCc1cccc(O)c1,"[86.8886611940319, 71.0396663810253, 101.44310493999, None, None, None, None, 112.799762821995, None, None, 97.9403497020228, None, 89.4074823200217, None, 88.2051750760253, None, 111.863519394041, 110.83252210704, 112.071852382014, 88.5521875530409, 111.615653339024]"
CCCC[C@H](O)CCC,"[89.1608712830023, 86.2147165279856, 88.2654159399802, None, None, None, 88.0595929879648, 87.9591915479686, 100.123453513004, None, None, 97.0191664899944, None, 95.8645499300202, None, 97.4283023579958, None, None, 103.493176843021, 97.528703797992, None, 95.7421856750082, None, 100.075762829018, None, None]"
CC(C)=C/N=C/C(C)C,"[101.258617294027, None, None, 91.8616700189963, None, 88.525204666002, 69.8662245510274, None, None, None, None, None, None, None, None, 96.7141971160153, 76.1475896410415, None, None, None, None, None, None]"
CCCC(O)CCC,"[None, None, 85.0600999680115, 96.1481839979819, None, None, None, None, None, None, None, None, None, None, 92.7778331590375, 103.554672725009, None, None, None, None, None, None, None]"
CCCC[C@H](C)CC,"[89.0974928740196, None, 86.7173512370007, None, None, None, None, 100.051917487006, None, None, 96.9626906799943, None, 96.2523504920042, None, 96.2153274609907, None, None, 98.9682094439959, None, None, 96.0622152649849, None, 99.1652472699978, None, None]"
CCc1ccc(N)cc1,"[77.3699771729872, 101.315093103956, None, None, None, 105.513755822949, None, None, None, 100.106510770011, None, None, 86.0503091700083, None, 110.349340177011, 111.571727708993, 91.4500241150012, None, None, None]"
CCCCC[C@H](O)CC,"[89.2562526509755, 87.4007085379875, 86.4839178889837, 88.2202352919516, None, None, None, 89.848621146978, 100.085802972992, None, None, 96.8196186279988, None, 97.2438147119979, None, 95.837567043017, None, 97.4734830059888, None, None, 103.482509190013, 97.3084481390131, None, 98.9349514670086, None, None]"
CC[C@H](C)CCO,"[87.9686041829805, None, None, None, 84.2305330700014, None, 98.0771466640341, None, None, 95.7497157830248, None, None, 98.626217039039, None, None, 95.3280297350194, None, 91.9394811350139, None, 102.111402025014]"
N[C@H](CO)CC(=O)O,"[None, None, 98.3174826109981, None, 95.64429427097, None, 111.815828709983, 101.660223054012, None, None, 93.1229631089865, None, 107.625323608004, 93.5164112519919, None, None]"
C=CCNc1ccccc1,"[None, 90.7415664539707, 62.3536868030184, 102.246943968993, None, None, None, None, None, None, 109.76261926203, None, 107.393772787018, None, None, 90.4610699310012, 111.623183447005, 110.481117067, 112.142760899013, None, None]"
CCCC(=O)CC,"[89.3428488929709, 82.6962735649871, 84.3428571810032, None, 84.0836959639798, 84.5417775339647, 100.069487738998, None, None, 97.4421075559966, None, 90.1705332640213, None, 89.4639581300218, None, 100.411480144026, None, None]"
CC1CCC(O)CC1,"[88.7718157030215, None, None, None, 96.6909792830026, None, None, None, 100.387634802015, None, None, 95.649941852027, None, None, None, None, 92.3643047280471, None, None, None, None, None]"
CNCCc1ccccc1,"[82.3316908359445, 83.1869856029966, 70.3224235939813, 101.226614335037, None, None, None, None, None, None, 91.5234426679942, None, None, 92.8600368380083, 88.950655767998, None, 88.0652405690219, None, 110.764123625998, 110.860760012004, 111.263620790021, None, None]"
NC[C@@H]1CC[C@H](CO)O1,"[88.8483718010065, None, None, None, None, None, 98.1066395869953, None, None, 96.2172099880216, None, 90.1435503770181, None, None, 96.9043323429989, None, 97.173533703997, None, None, 93.1932441170231, None, None]"
CCCCn1cccc1,"[90.0186760859767, 89.0717650049776, 82.8700935580119, 83.0715239469671, None, None, None, None, None, 100.17365423302, None, None, 97.8242605370306, None, 97.8173579380123, None, 92.1183212000261, None, 117.732611071025, 117.324730221021, None, None]"
CC1CCC(C)CC1,"[88.6419213400641, None, None, None, None, None, None, None, 100.352494298068, None, None, 95.4899270570743, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](N)CCN,"[88.3645623619796, 87.6943827499952, None, None, None, 81.095498105998, 85.5696372760092, 100.426540360024, None, None, 96.2881185050209, None, 98.1110321500199, None, None, 98.7918794150131, None, 97.6441654540215, None, 89.8919192680114, None, 97.8920315090378, None]"
CCCC(C)CCC,"[None, None, 84.8869074840207, 86.5334910999655, None, None, None, None, None, None, None, None, None, None, 94.8021771930272, 98.9224012870046, None, None, None, None, None, None, None, None, None]"
C/C=C/C(=O)OCC(C)C,"[104.168376526958, None, 106.174522799993, None, 99.6804321590169, 95.3418349329845, 86.445639840009, 88.9801486909949, None, 85.3864046480081, None, None, 108.147411096006, 111.940703000988, 96.2303876769883, None, 95.9047105059902, None, None, None, None, None, None]"
O=C(O)OOC(=O)O,"[None, None, 89.4093648470526, 38.687184867988, None, None, None, 115.181159477047, None]"
CC[C@H](N)CCN,"[89.5442792819973, None, None, None, 81.0647501650042, 85.6330156850275, 99.3842479110156, None, None, 98.0037281110055, None, None, 98.8602778960188, None, 97.6548331070303, None, 89.7168442570254, None, 97.9554099180205, None]"
C#CCC(C)(C)O,"[None, 127.110733076033, 76.1024089930129, 86.5021156499734, None, 98.7724266360265, 131.680881123016, 90.5388810470188, None, None, None, None, None, None, None, None]"
CCCCC(C)(C)C,"[89.2487225429945, 86.2216191270039, 87.4007085380232, 83.8276722919841, 85.902844555024, None, None, 100.050034960011, None, None, 97.1095277860159, None, 95.9040829970274, None, 97.3103306660083, None, 100.075762829018, None, None, None, None, None, None, None, None]"
CNCCC(=O)O,"[83.5283504989195, 82.9460221470342, 77.8167635810006, 94.8134723550344, None, None, 91.9124982480107, None, None, 93.1668887390183, 90.6254772890142, None, 92.8826271620226, None, 112.435807602022]"
CCCC(C)(C)O,"[87.906480791959, 87.8374548019906, 83.5465482599805, 85.3600492699676, None, 96.3897749629783, 100.040622324999, None, None, 95.7453232200002, None, 97.3109581749354, None, None, None, None, None, None, None, 104.151433784]"
CCCC(C)(C)C,"[87.9466413680003, 87.1522149739729, 83.9443889660105, 85.8815092489708, None, None, 100.143533800989, None, None, 95.9881692029935, None, 97.3919068360164, None, 100.111530841999, None, None, None, None, None, None, None, None]"
CC(C)CC=O,"[88.0765357310291, None, 80.1561171330155, 84.4388660580105, None, None, None, None, 94.7839794320375, None, None, None, 89.8768590520137, None, 88.0840658390101]"
CC1(C)CCCCC1,"[85.8313085290262, None, None, None, None, None, None, None, 99.2687862550218, None, None, None, None, None, 97.6404004000311, None, 96.6056380589683, None, 97.2224794060161, None, None, None, None, None]"
CC1(O)CCCCC1,"[85.8287984929969, 97.0750147909961, None, None, None, None, None, None, 100.909722290017, None, None, 105.045006600027, None, None, None, None, 98.3237577010179, None, None, None, None, None]"
CCC(C)(C)OC(N)=O,"[None, 85.9950883779694, 87.9215410079567, None, 92.8110911359892, 99.6892172849947, None, None, 99.4808842969857, None, None, 98.5578185579976, None, None, None, None, None, None, None, 112.837413362007, None]"
CCCCOC(=O)CC,"[89.1828340979825, 88.5628552059783, 88.3382069839748, 95.203155443978, 102.609644170969, None, 93.3181184079931, 86.7204887819928, None, None, None, 96.9846534950102, None, 98.1932358290264, None, 96.0245647249729, None, 91.8930454690241, None, 100.53321689004, None, None]"
CC(=O)CCO,"[88.314361642035, None, 86.6370300849895, 83.6249868849965, 97.6899736110129, 94.9684670780354, None, None, 93.9324497190116, None, 93.4862908200323, None, 106.91874847404]"
COc1cccc(C=O)c1,"[70.3952146380116, 102.239413861012, None, None, None, None, 98.4774974060221, None, None, None, 96.8880171090401, None, None, 112.401922116037, 110.959278925041, 111.942585528019, 90.210693840027, 114.021522845014]"
C/C=C/C(=O)OCCCC,"[104.174024108015, None, 106.204643232024, None, 101.244184586992, 94.671027811966, 87.8092168970262, 88.55030502601, 89.2079344579905, 85.3788745400271, None, None, 108.124820772027, 111.984001122022, 95.5426378130126, None, 98.2384164770193, None, 97.0135189090443, None, 100.287860871017, None, None]"
CCCCC(C)C,"[89.2499775609913, 86.6677780259832, 87.5782935850029, 85.5439094069671, 87.2789717919739, None, 100.056937558994, None, None, 97.0812898810159, None, 96.511511708992, None, 97.2689150720059, None, 94.9465042630196, None, None, None, None, None, None]"
CCCCNC(=O)OCC,"[89.1960117869849, None, None, None, 103.621188679019, None, 100.755982584977, 93.3388262049765, 89.8329334220176, 100.302293578016, None, None, 96.765652854028, None, 97.8543809690258, None, 92.3787374350463, None, 107.529942240031, 95.9178881949213, None, 101.425534688034, None, None]"
Nc1cncnc1,"[107.917115293017, None, None, None, None, None, None, 93.5942223680451, None, 104.851106319017, 108.434810218029, None]"
C=C=CCC,"[None, None, None, 77.6699264750324, None, None, None, 85.6738037699958, None, 100.502468948992, None, None]"
CC(=O)NC(=O)NC(N)=O,"[None, None, 109.260612062013, 107.052407890953, None, None, None, 108.464930649953, None, None, None, None, 116.791347570976, None, None, None]"
C[C@H](N)CCCN,"[None, None, None, 89.0949828379903, 81.0465524039789, 87.6341418860046, 101.031459035995, None, None, None, 100.477996098001, None, 96.2686657259987, None, 96.0622152650206, None, 91.5058724160029, None, 100.466700935994, None]"
C=CCCC(=O)O,"[None, 99.4193884149983, 71.7506340780138, 95.1862127009851, None, 112.238142266986, 109.709280997022, None, 105.992545190025, 85.0569624230194, None, 92.6542138859215, None, 112.312188329014]"
CC1=CCC(=O)O1,"[111.896777370992, None, None, None, None, None, None, 88.3934277759424, None, None, 117.304649933036, 75.7064508140495, None]"
C[C@@H]1CCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.468583463025, None, None, None, 97.906464216037, None, 97.358648859029, None, 98.0903243530365, None, None, 103.521414748022, 98.8784756570441, None]"
CC1=CCCCC1,"[100.61542056901, None, None, None, None, None, None, 88.0658680780203, None, None, 108.102857957012, 83.1035269060289, None, 97.3348035170179, None, 97.3028005579917, None, 85.0852003280195, None]"
C[C@@H]1C=CC(=O)O1,"[None, None, None, None, None, None, None, 102.124579714017, None, None, None, 114.480859433031, 117.497295196013]"
C[C@H]1CCC[C@@H](C)C1,"[None, None, None, None, None, None, None, None, 100.389517329046, None, None, None, 97.710681408032, None, 97.3373135530472, None, 97.7113089170304, None, None, 100.423402815032, None, None, 97.8644211130362, None]"
C[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, 100.848226408029, None, None, None, 107.892642442043, 107.605870829018, 83.2566391020347, None, 97.2620124730233, None, 97.6836985210287, None]"
C[C@@H]1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, 100.910349799015, None, None, None, 98.1028745330049, None, 97.4841506589975, None, 89.5700071510037, None, 90.2257540560246, None]"
C[C@H](N)C[C@H](C)N,"[None, None, None, None, None, None, 100.28660585302, None, None, None, 99.0240577450333, None, 97.6090249500033, None, None, None, None, None, None, None]"
Cc1cncc(C#N)c1,"[105.341818357027, None, None, None, None, None, None, None, None, 90.5056230700314, None, None, 106.270531677001, 107.748942881013, 112.300265658008]"
CCC(=O)O[C@H](C)CC,"[86.7380590339841, 92.767165505993, None, 102.155327655011, None, None, None, 90.9743722929894, 100.500586422051, None, None, 91.9344610630266, None, None, 101.754349404024, None, None, 98.2290038420431, None, 100.310451195031, None, None]"
CC=C=CC,"[None, None, None, None, 88.6431763580074, None, None, None, None, None, None, None]"
C[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, 100.745942441002, None, None, None, 83.8201421840032, None, 107.75019789901, 107.94409818002, 83.3545305060016, None, 97.5029759289856, None]"
CCCCNC(N)=O,"[88.5653652420433, 88.4317058249884, 83.2566391019991, None, 95.8808651640147, 99.5982284800104, None, 100.21820737205, None, None, 96.3722047110227, None, 98.4247866500125, None, 91.6853399900492, None, None, 107.189832362034, None]"
C/C=C/CCC,"[101.351488626025, None, 99.7419280410043, 73.7737230939889, 89.5248265030108, 86.6941334040058, None, None, 107.052407891006, 106.375325680004, 84.0096499020062, None, 97.3021730490111, None, 100.055682541015, None, None]"
CCCCNC(=O)O,"[88.9512832769964, None, None, None, 105.869553426014, None, 112.067459818989, 100.334924046005, None, None, 97.0994876420056, None, 97.9001891260172, None, 92.6975120070262, None, None, 112.075617436004]"
CC(C)CCC(C)C,"[87.495462396998, None, 84.9289505870216, 87.5086400860004, None, None, None, None, None, None, 95.1309919090175, None, None, None, 96.5736351000135, None, None, None, None, None, None, None, None, None, None]"
C=C=CCCC,"[None, None, None, 76.0390305840124, 89.7017840409921, None, None, None, 86.1814585509983, None, 97.4195172320002, None, 99.9006878179959, None, None]"
C=C/C=C/CC,"[None, 115.083268073009, None, None, 70.3801544220139, 110.214425742013, None, 107.040485220001, 108.10348546601, 107.054917927018, 78.0401567850251, None, 100.46732844501, None, None]"
c1ncnnn1,"[None, None, None, None, None, None, 107.804163673017, None]"
NC(=O)/N=C/C(=O)O,"[None, None, 81.4186652409668, None, 94.9835272940331, None, None, 116.359621378996, None, 102.275809383027, 116.416097188996]"
C/C=C/CCCC,"[100.65809118101, None, 99.6095236419819, 74.0065289330253, 87.7841165370183, 89.1451835580062, 86.7060560750292, None, None, 107.051152873027, 106.379718243046, 83.838967454027, None, 97.5218011990451, None, 97.0066163100261, None, 100.143533801025, None, None]"
CC(C)CNC(N)=O,"[89.1276133060149, None, 81.896827099008, None, 95.5677381730206, 99.6082686240208, None, None, None, None, 96.1588516510263, None, None, None, None, None, 102.427039052038, 107.127708971048, None]"
CC/C=C/CCC,"[75.4391319799753, 99.2662762189925, None, 99.6415266010081, 73.872242006972, 89.5254540120092, 100.336806573036, None, None, 83.4812873240026, None, 106.537850511003, 106.14753991299, 84.0441628970083, None, 97.2413046760042, None, 99.6735295599987, None, None]"
CCCN(CCC)C(C)=O,"[89.7450821620254, 79.7124682700298, 90.7057984410254, None, None, None, 92.1597367939929, 86.0226987740067, None, 99.5699905750461, None, None, 97.2607574550621, None, 91.2184732940508, None, None, None, None, None, None, None, None, 97.5098785280396, None, None]"
C/C=N/N=C/C,"[100.205657192011, None, 56.519108120982, None, None, 87.2074357660118, None, None, None, None, None, None, None]"
CCC/C=C/CCC,"[89.5536919170449, 73.8258063409822, 99.6264663850105, None, None, None, None, 99.6910998120256, None, None, 97.2030266270295, None, 84.0309852080059, None, 106.239783736007, None, None, None, None, None, None, None, None]"
C=CCCC#N,"[None, 100.555807214036, 69.1238814040111, None, None, 109.839802869014, None, 106.496434917001, 85.6844714230046, None, 92.1760520280052, None]"
C=CC/C=C/C,"[None, 85.3638143239938, 86.2316592709785, None, 101.554801541993, 109.603859485003, None, 106.578011086991, 74.3089882709929, None, 107.434560872004, 107.070605651996, 86.8384604739803, None, None]"
CC(=O)COC(C)=O,"[88.0878308929649, None, 82.0097787189725, 87.1490774289808, 100.547649596968, 97.1641210690208, None, 95.3914081439664, None, None, 87.9937045429885, None, 97.5079960010086, None, None]"
CC=C=CCC,"[None, None, None, None, 77.5544648190208, 88.5967406920176, None, None, None, None, 85.5966201630124, None, 100.412735162023, None, None]"
C=CCOCCC(C)C,"[None, 95.5627181009976, 70.9417749770228, 84.605155942983, 85.3933072469906, 86.3941841019962, 86.9570596750376, None, 109.617037174041, None, 107.019149914037, 79.4031063330261, None, 92.9811460750235, None, 98.0614589390381, None, 94.0968570770245, None, None, None, None, None, None]"
C/C=C/C=C/C,"[102.224981154013, None, 115.853849124989, None, None, 81.3985849530175, None, None, 106.965811649011, None, None, None, None, None, None]"
C1=CCCC=C1,"[None, None, None, None, None, None, 109.854235576013, 109.093067159008, 74.7564021880047, None, None, None, None, None]"
C1CCCOCC1,"[None, None, None, None, None, None, None, 95.5733857540063, None, None, None, 94.7889995039892, None, 92.2093100050104, None, None, None, None, None]"
CC/C=C/CC,"[75.4981178259869, 99.2938866149763, None, None, None, 100.321118847987, None, None, 83.5145453010078, None, 106.554793253996, None, None, None, None, None, None]"
CNO,"[70.2490050410062, 64.3359877340073, 94.6672627580112, None, None, 79.1031570309987, 71.8886860580041]"
CC(C)(O)C(C)(C)C(=O)O,"[85.1799541870299, None, 96.514649253984, 70.6537483460009, 78.8609385570038, None, 89.325906149978, None, 111.005087081996, None, None, None, None, None, None, 104.975353101025, None, None, None, None, None, None, None]"
CC(C)C(C)(C)O,"[86.5347461180337, None, 80.7873911870268, 84.7250101620371, None, 96.3125913560305, None, None, None, 94.5348583590244, None, None, None, None, None, None, None, None, None, 104.027187002029]"
Cc1ccno1,"[112.77968253401, None, None, None, None, None, 90.0236961580354, None, None, 120.157305847039, 115.245792904026]"
CC(C)(C)OC(=O)CC#N,"[88.6143109440268, None, None, 96.1927371370121, 101.709796264994, None, 81.5767975090312, None, None, 102.31722497703, None, None, None, None, None, None, None, None, 90.4836602550155, None]"
CCC(C)(C)N,"[89.7293944370115, 79.5367657499919, 81.6564911520084, None, 86.4211669889994, 99.024685253996, None, None, 97.353628787006, None, None, None, None, None, None, None, 99.5900708630132, None]"
C#C[C@H](N)CCC(=O)O,"[None, None, None, None, 85.7723226830325, 93.1248456360174, None, 109.828507707006, 131.164441216035, None, 101.093582427016, None, 96.5504172670364, None, 91.2191008030135, None, 111.309428947013]"
CC1CC1,"[98.0056106380007, None, None, None, None, None, None, 104.218577246991, None, None, None, None]"
CC(C)(O)C(=O)O,"[71.2122313560176, None, 86.3094703869961, 87.655477192022, None, 109.140130333997, None, None, None, None, None, None, 104.55743210701, None]"
CC(C)(C)C(C)(C)C,"[84.0102774110225, None, None, 76.7336830470242, None, None, None, 99.7431830590368, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(O)(C(=O)O)C(=O)O,"[74.3918194590157, 86.694133403988, 70.3594466249949, None, None, None, None, None, 102.579523739045, None, None, 109.155818058993, None, None]"
OCC1CC1,"[None, 95.4466289359875, None, None, None, 103.602363408996, 92.9905587099997, None, 105.750954224993, None, None, None, None]"
C1CN2CCOC2O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.7823462510138]"
CCC(C)(C(=O)O)C(=O)O,"[89.2920206639922, 78.0545894919708, 80.0801885439931, 78.8559184850165, None, None, None, None, None, 98.8332950090155, None, None, 96.719844697001, None, 99.3359297180306, None, None, None, None]"
CC[C@](C)(O)C(C)C,"[88.986423780979, None, None, None, None, 86.3144904590191, None, 98.9776220790078, None, None, 96.4700961150252, None, 99.8486045710203, None, None, 104.113155735026, 94.5969817500103, None, None, None, None, None, None]"
CC(C)(CC(=O)O)C(=O)O,"[80.4127683140095, None, 74.3610715180219, 96.1933646460461, None, 111.741782648027, 90.7371738910532, None, 112.071852381978, None, None, None, None, None, None, 95.1127941480634, None, 115.335526691014, 114.834147000067]"
CC(C)(C=O)CO,"[76.0026350620508, None, 81.2893983870434, None, 70.895339311033, 94.6741653569938, None, None, None, None, None, None, 87.954171476017, 91.6188240360387, None, 102.39817363804]"
CCCC(O)(CC)CC,"[88.1066561629173, 87.592098782968, 83.7410760499888, 96.7185896790042, 83.3570405419953, None, None, None, 100.221344917007, None, None, 96.0352323780174, None, 96.6276008740199, None, 103.75986816799, None, None, None, None, None, None, None, None, None, None]"
CCC(O)(CC)CC,"[89.3767343789923, 83.5521958410019, 97.0210490170253, None, None, None, None, 99.0610807759398, None, None, 96.3395742430337, None, 103.832031703022, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)[C@](C)(O)C(=O)O,"[89.5944800019419, None, None, None, None, None, None, None, 111.438068292009, 98.905458543976, None, None, 96.3056887569766, None, None, 105.948619559957, 102.148425055992, None, None, 105.853865700982, None]"
CCCC(O)(CC)CCC,"[None, None, 83.5045051570153, 96.4142478139878, 83.2139684899998, 89.1188281800014, None, None, None, None, None, None, None, None, None, None, 103.793753654012, 96.382244855033, None, 99.037235434, None, None, None, None, None, None, None, None, None]"
CCC(O)(CC)C(C)C,"[None, 81.6608837149616, 95.5018497280086, None, None, 79.7664340440006, 84.7068124010117, None, None, None, None, None, None, 103.06772574099, None, None, None, None, None, 93.2277571120073, None, None, None, None, None, None]"
CCC(O)(CC)CC(C)C,"[None, 82.4440149469819, 95.1849576829882, None, None, 82.7307865599713, 84.9126353529914, 85.5087689030202, None, None, None, None, None, None, 102.974226900012, None, None, None, None, None, 95.7453232200002, None, 93.1461809419992, None, None, None, None, None, None]"
CCC[C@](C)(O)CC,"[88.0991260551147, 87.6215917060719, None, None, None, None, 89.4714882380741, 100.233895097118, None, None, 96.0986107871427, None, 96.9488854821005, None, 100.562709813108, None, None, 104.517271531111, 96.6991369001246, None, 99.1250866940992, None, None]"
C=C[C@H](C)O,"[None, None, None, None, 109.46078743299, None, 107.651678985991, None, 101.588687027997, None, None, 104.563079687995]"
COC(C)C,"[84.6861046039927, 85.3443615449894, 85.4937086869868, None, 94.5354858679872, None, None, 93.0890776230007, None, None, None, None, None, None]"
CCCC(C)(C)C(=O)OC,"[89.3704592890082, 88.8075837160025, 77.3040887280109, 78.8640761019959, None, 90.1410403409888, None, 99.5750106469977, 92.6473112870103, 100.129728603024, None, None, 97.2864853240329, None, 98.7667790550051, None, None, None, None, None, None, None, 98.1091496230247, None, None]"
CC1CCC1,"[90.152335502996, None, None, None, None, None, None, None, 96.4700961150074, None, None, 98.688340430007, None, None, None]"
O=c1[nH]c1=O,"[None, None, None, None, None, 71.5824616659746]"
O=C(O)C1(C(=O)O)CC1,"[None, 107.819851398013, None, None, None, None, None, None, None, 108.864026373909, None, 108.605492666027, None, None, None]"
NCC(N)=O,"[None, 82.4226796410001, None, None, 98.699635592032, None, 84.8348242370096, None, 114.978474070023, None]"
C[C@H](O)C(N)=O,"[None, None, None, 103.17502978004, None, 100.640520929018, None, None, None, 103.374577642036, 114.159574825022, None]"
CCCC(C)(O)CCC,"[None, None, 83.4844248689947, 85.1360285570338, 96.7750654890043, None, None, None, None, None, None, None, None, None, None, 100.210677263998, None, None, 104.065465051003, None, None, None, None, None, None, None]"
CCC(O)O,"[91.2730665769843, 88.6463139029816, 101.633867676007, None, 99.3698152040164, None, None, 98.3984312720434, None, 94.9276789930314, None, None]"
C[C@H](O)C=O,"[None, None, None, None, 101.268029929039, None, None, None, 106.114909445037, 90.4309494990416]"
NC(=O)CO,"[103.542122545005, None, 85.2182322360046, None, None, None, None, None, 102.588308865023]"
C=C=C(C)C,"[None, None, 78.5427914940045, None, None, None, 89.9082345020059, None, None, None, None, None]"
CC(C)[C@H](C)O,"[87.3298000209882, None, None, None, None, None, None, None, 94.3221328080265, None, None, None, None, 99.8034239230274, None, None, 103.30994421502]"
C#CC(C)C,"[None, 122.251930889012, 77.8475115220121, None, 131.423602433005, 85.1128107240033, None, None, None, None, None, None]"
CCCC[C@](C)(O)CC,"[89.371714307005, 86.4067342820002, 87.9027157380042, None, None, None, None, 89.485920945002, 100.086430482026, None, None, 97.1220779660199, None, 96.1017483320278, None, 96.8384438980226, None, 100.163614089045, None, None, 103.997066570033, 96.6702714860192, None, 99.1175565860469, None, None]"
CC(C)=C=O,"[None, None, None, None, 89.2945307000037, None, None, None, None, None]"
CC(C)(CO)[C@@H]1OOC1=O,"[87.772193865977, None, 83.5114077559622, 96.7593777639726, None, None, None, None, None, None, None, None, None, None, None, None, 94.3007975019733, None, 103.269156130016, None]"
CN(C)C(=O)C(N)=O,"[None, None, 97.7012687729844, None, 80.8890476449841, 104.113783244024, None, 91.3684479450288, None, None, None, None, None, 117.750808832015, None]"
CC(C)C(O)C(C)C,"[None, None, 82.1754410949823, 96.1105334580056, None, None, None, None, None, None, None, None, None, None, 93.6149301650285, 102.612154206927, None, None, None, None, None, None, None]"
C=C[C@H](O)C(=O)O,"[None, None, None, None, None, 109.138247807001, 108.348213976034, None, 107.550650037015, None, 106.585541195026, None]"
CN[C@H](C)C(=O)O,"[84.5718979659956, None, None, None, None, 110.332397434018, 94.4953252920172, None, None, 94.9157563220259, None, 101.701011139016, None, None, None]"
CCC(=O)C(C)=O,"[83.0062630110248, None, None, 74.7501270980028, None, None, 100.383242239026, None, None, 87.2049257300181, None, 93.4329525550242, None, None]"
COC(=O)C(=O)O,"[94.9465042631266, None, None, 86.6997809851164, None, 108.508856280092, None, None, None, 112.658573297102]"
COC(=O)C(C)=O,"[94.0460288480102, None, None, 80.4102582780159, 86.9627072559876, None, None, None, None, 93.3921644700202, None, None]"
Cc1cccn1C,"[None, None, None, None, None, None, None, 86.3439833820516, None, None, 117.331632820039, 117.430779242038, 117.652289919014, 92.1892297170254, None, None]"
CC(=O)C(O)C(C)=O,"[None, None, 64.4727846960186, 90.839457858009, None, None, None, None, None, None, 74.3027131810266, 107.386242679002, None, None, None]"
C/C(=N/O)C(C)C,"[98.268536908979, None, None, 93.9443723900172, 75.533258330023, None, None, None, None, 81.9238099860112, 87.0787964210156, None, None, None, None, None, None]"
C[C@@H]1NC(=O)[C@H](C)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 102.12959978604, None, None, None, 108.368921773017, None, None, None, None, None]"
CC(C)N(N=O)C(C)C,"[77.2789883680029, None, 66.0515973399919, 44.6353426789874, None, None, None, None, None, None, None, 89.5618495339887, None, None, None, None, None, None, None, None, None, None]"
CC(C)C(C(=O)O)C(=O)O,"[87.6328868680434, None, 82.5921070710004, None, None, None, None, None, None, None, None, None, 94.9414841909966, None, None, None, 91.0333581390188, None, None]"
C=C(CO)c1ccccn1,"[None, None, 85.1096731789933, 111.571727708993, None, None, None, None, None, None, 108.682048764012, None, 76.0327554940104, None, 105.777309602997, 110.882095318022, 110.455389197993, 112.865651267007, 106.384110805999]"
N#Cc1ccc(C#N)o1,"[None, None, None, None, None, None, None, None, None, 120.293475300016, None]"
CCOC(=O)[C@@H]1OC1(C)C,"[90.3299205500113, 94.4570472430069, 99.7099250820138, None, None, None, None, 95.2307658400509, None, None, 101.504600822048, None, None, 96.2084248620438, None, None, None, None, None, None, None, None]"
Cc1cccc(C)c1NN,"[None, None, None, None, None, None, None, None, 54.3767923950047, None, 90.0726418600188, None, None, 110.727728104019, 111.426145621003, None, None, None, None, 77.0599877269851, 80.0419104950184, None]"
CCOCCC(C)=O,"[87.8788703960287, 87.447144204013, 85.6436833380362, 80.6982849090377, 84.4463961659915, 85.8287984929969, None, 101.396669274036, None, None, 94.1803157740278, None, 93.4266774650401, None, 91.0672436250402, None, 94.7990396480352, None, None]"
NC(=O)c1cnc(N)nc1,"[None, None, None, None, None, None, 115.656811299023, None, None, None, None, None, 102.358013062034, 108.018144242047, None, None]"
C[C@H](O)[C@@H]1CCC(=O)O1,"[None, None, None, None, None, None, None, None, None, 101.805805142001, None, None, None, 105.52191344, None, 97.3573938410322, None, 93.0771549520308, None]"
CC(C)NC(=O)NO,"[None, None, None, 98.1944908469876, None, 77.802330874037, 67.3154004660113, None, None, None, 91.5523080820283, None, None, None, None, 86.2605246850127, None]"
CC(=O)C[C@H](N)C(=O)O,"[89.5009811610353, None, 84.6792020050101, None, None, None, None, 111.606868213011, 97.0003412200062, None, None, 90.1567280659849, None, None, 99.7908737430234, None, None]"
CCNCCCC(C)=O,"[82.4465249830469, 84.094991125987, 83.7975518599888, 81.7719528080379, 84.169037188014, 84.7789759360079, 85.2257623440213, None, 100.348729244006, None, None, 90.3951814860249, None, 92.4552935330314, 88.9732460920479, None, 96.9131174690124, None, 90.6744229910333, None, 94.8335526430194, None, None]"
CC1(C)NC1(C)C,"[91.7876239570049, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(O)cccc1O,"[105.46732015696, None, 112.648533152985, None, None, None, None, None, None, 91.1469372680174, None, None, 87.6234742329958, 112.562564419988, 111.163219350025, None, None]"
Cc1c(O)ccc(O)c1C,"[102.526185474037, None, 111.41547796803, None, None, None, None, None, None, None, 89.6371506140482, None, None, 80.9919591210097, 111.773785607017, None, None, None, None, None]"
CN1C(=O)CCNC1=O,"[105.960542230999, None, None, None, None, None, None, None, None, 95.7635209810613, None, None, 93.7517271270398, None, None, None, 107.704389742054]"
Nc1cccc(N)c1N,"[105.631727515044, None, None, None, None, None, None, 106.837172304032, None, 85.0663750580313, None, 112.081265017026, 111.467561215042, None, None, None, 83.1311373020306, None]"
C[C@H](C(=O)O)[C@H](O)C(=O)O,"[None, None, None, 113.248431757004, None, None, None, None, 112.964170180008, 102.930928779014, None, None, None, 112.662338351057, None, 112.704381454022, None]"
C[C@H](C(=O)O)[C@H](C)C(=O)O,"[None, None, None, None, None, None, None, None, None, 100.157338998954, None, None, None, 114.172752513953, None, None, None, None, None]"
Cc1cc(O)c(O)c(O)c1,"[102.994307188033, None, None, 113.956261909, None, 115.671244005986, None, None, None, None, 89.181579080057, None, None, 112.730109323029, 79.6233619920051, None, None, None]"
Cc1ccccc1N(C)C,"[99.3409497900179, None, None, None, None, None, 93.2440723460017, 70.2490050409884, None, None, 89.13577092303, None, None, 110.349340177047, 111.454383526039, 110.749063410036, 109.777679478028, 90.7076809680206, None, None, None, None, None]"
CC(=O)n1cccc1,"[90.8137299890026, None, 86.9878076159599, None, None, None, None, None, 97.2287544960003, None, None, 117.161577881005, 117.456507111009, None, None]"
O=C(O)[C@@H]1CCCC[C@@H]1O,"[None, 109.489025337972, None, None, None, None, None, None, None, None, None, None, 95.837567043017, None, 97.0932125519858, None, 99.0987313159874, None, 96.5453971950134, None, None, 112.198609200015]"
Nc1ccncc1C(=O)O,"[114.357240159987, None, None, None, None, None, 114.340924925921, None, None, None, 103.635621386019, None, 113.290474860005, 106.156325039004, 105.830647868005, 113.546498532]"
CC/C(=N/O)C(=O)O,"[76.2511286259941, 95.3732103829767, None, 62.6461059969935, 93.5101361620077, None, None, None, None, None, 82.738944177022, None, 77.3862924070173, None]"
CCC(CC)[C@H](C)O,"[None, 84.257515956969, None, None, None, None, None, None, None, None, None, None, 93.8734638730178, None, None, None, None, None, None, 99.8316618280275, None, None, 103.577890558022]"
CC/C(=N/O)C(C)=O,"[77.4264529829873, None, None, 58.8866995780326, 85.9888132880209, None, None, 100.484898697055, None, None, 85.32741880205, None, 76.8171417440275, 93.684583664031, None, None]"
CCOC(=O)C(=O)C(=O)O,"[91.8434722579709, None, None, None, None, None, 77.7351874109925, None, 97.1772987579875, 101.817727812971, None, None, 97.0574445390047, None, None]"
COC(=O)C(C)C(=O)OC,"[None, None, None, 82.9504147100232, 85.943632640028, None, None, None, None, None, None, None, 90.5577063170069, 101.155078309003, None, None, None, None, None]"
NC(=O)c1ccco1,"[103.409718146018, None, 109.103107303019, None, None, None, None, None, None, None, 119.665338791033, 118.682659697017, 117.91458868103]"
O=C(O)c1ccc[nH]c1=O,"[None, None, 114.482741960027, None, None, None, None, None, None, None, 115.57335260202, 118.287956536014, 115.538839607035, 112.565074456017, 100.991298460025]"
Nc1cc(N)c(O)c(N)c1,"[105.107757500011, None, None, 106.687197653019, None, 113.628702210971, None, None, None, None, 88.9933263799973, None, 113.569716365013, 83.3400977990024, None, 66.0961504789864, None, None, None]"
CCC(CC)C(C)C,"[None, 83.4706196709939, None, None, 81.5535796759828, 84.6095485060076, None, None, None, None, None, None, 93.9531575160306, None, None, None, None, None, 92.2319003290247, None, None, None, None, None, None]"
N#Cc1ccccc1O,"[None, None, None, None, None, None, None, 116.733616743015, None, 112.754582174038, 112.829255745028, 111.216557615033, 114.029680462029, 93.1242181270547]"
CCN(CC)[C@H](C)CO,"[80.8545346499999, 76.7186228309909, None, None, None, None, None, 98.4090989250164, 99.5047296390325, None, None, 90.2063012770024, None, None, None, None, None, None, None, 102.123952205018, None, None, 91.5780359510347, None, 105.060066816025]"
CNc1ccccc1O,"[67.1861336120167, 101.667125652995, None, None, None, None, None, None, None, None, None, None, 80.976898905012, 110.66058464101, 111.488896521023, 111.610633267001, None, 74.4451577240237]"
COC(=O)c1ccco1,"[94.6120419660079, 100.321118848004, None, 113.11477234002, None, None, None, None, None, None, None, None, 119.408687610038, 118.782433628015, 117.792851935016]"
CC[C@@H]1CCCC[C@@H]1C,"[87.7119530019865, None, None, None, None, None, None, None, None, 99.2963966510234, None, None, 95.8570198220393, None, None, 97.5544316670341, None, 97.2011441000343, None, 96.8509940780266, None, 97.5983572970302, None, None, 98.7410511860344, None, None]"
Cc1ccccc1NO,"[103.988908953018, None, None, None, None, None, 86.045289098021, 53.2033505650068, None, 89.7965379000025, None, None, 110.806794237998, 111.77692315201, 110.937316110025, 112.154683570019, 80.3939430440214, 69.5330172720126]"
Cc1ccccc1N=O,"[104.93079996203, None, None, None, None, None, 53.7725012279966, None, None, 89.1853441340118, None, None, 111.540352259036, 110.982496758018, 111.439323310041, 112.98362295903]"
C=Cc1ccccc1C,"[None, 113.576618964031, None, None, None, None, None, 101.263637366015, None, 109.275044769013, None, 99.8140915760361, 110.184305310035, 111.19333978202, 111.131216391035, 110.799264130017, 90.0425214280235, None, None]"
C1=CCc2ccccc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 108.609885229015, None, 76.0252253860294, None, 110.762868608037, 111.17137696704, None, None, None, None]"
C=Cc1ccccc1OC,"[None, 113.458647272044, None, None, None, None, None, 100.57337746601, 66.0296345250116, None, 108.963172796015, None, None, 110.167990076041, 111.904307479045, 110.953631344019, 110.486137139022, 96.6608588510429, None, None]"
CCc1ccncc1CC,"[79.1897532730298, 100.168634160997, None, None, None, None, None, 101.095464953976, 78.4147796579889, None, 99.8824900570061, None, None, 87.1779428430149, None, 111.712917234028, 106.149422440021, 105.439082252031, 87.2068082570134, None, 99.7745585090289, None, None]"
OCc1ccccc1CO,"[84.9534234379955, 99.4037006900022, None, None, None, None, None, None, None, None, 104.363531826, 80.9216781130088, None, 110.787341459011, 111.232872849028, None, None, None, None, None]"
COc1ccccc1CO,"[67.498005585014, 102.766521421001, None, None, None, None, None, 99.2279981700178, 84.4231783330144, None, 97.652950580035, None, None, 111.648283807013, 111.929407839017, 112.782820079002, 111.038345059019, 80.8250417270031, None, None]"
N#CC(=O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 112.084402562018, 112.007218955034, 111.353354577044, None, None]"
CNC(=O)c1ccccc1,"[None, 97.8487333880044, None, 100.609772988025, None, None, None, None, None, None, 92.3605396740566, None, None, None, 108.863398865017, 111.289976167991, 111.23977544801, None, None]"
NNC(=O)c1ccccc1,"[None, 81.5956227790194, None, 102.512380276001, None, None, None, None, None, None, 87.8054518430358, None, 78.582952070028, 109.115657483023, 111.360884685025, 111.283701078006, None, None]"
NC[C@H](O)c1ccccc1,"[91.1450547410221, None, None, None, None, None, None, None, None, None, 99.4363311580268, None, 92.4973366360322, None, None, 104.413105037017, 110.40456096905, 110.902175606042, 111.191457255025, None, None]"
Cc1ccc(C)c(NN)c1,"[None, None, None, None, 104.000204115025, None, 85.5181815379964, 58.4938789439899, None, None, None, None, None, 111.992158739001, None, 89.4714882380028, None, None, 75.8865458969872, 79.7601589540164, None, 110.536965368037]"
C/C(=N/O)c1ccccc1,"[None, None, 60.7830317759889, 107.410715530011, None, None, None, None, None, None, 88.0959885100156, None, None, 78.4442725810214, 109.884983517006, 111.10486101303, 111.192712273022, None, None]"
CCN(C)c1ccccc1,"[80.053833166024, 72.9887093349912, 72.9993769879999, 94.6678902670096, None, None, None, None, None, None, 100.319863830008, None, None, 89.8843891600304, None, 89.4200325000257, None, None, 108.960035251023, 110.323612308005, 112.264497645027, None, None]"
Cc1ccc(O)c(C=O)c1,"[104.032834582979, None, None, None, 119.832256185004, None, 106.315712324994, None, None, None, 89.7551223060357, None, None, 110.484882121026, 113.680785458018, 94.1269775090555, 92.0944758580149, 111.490779048054]"
CCOC(=O)[C@@H]1CCCO1,"[90.2301466189779, None, 99.6139162049708, None, None, None, None, None, None, None, 101.468205299998, None, None, 96.1073959130135, None, None, 96.9401003560156, None, 96.9049598519974, None, 93.34761133099, None]"
NN(N=O)c1ccccc1,"[54.8317364200332, 26.3465928740053, None, 84.4796541430145, None, None, None, None, None, None, None, None, 111.791355859044, 111.140001517048, 111.957645744017, None, None]"
CCOc1ccccc1C,"[88.7435777980214, 68.3564378968799, 102.546265761987, None, None, None, None, None, 105.347465937977, None, 101.572999303018, None, None, 94.595099223015, None, 110.425268766033, 110.95739639801, 111.859754340014, 110.81808940004, 89.7250018740048, None, None]"
Cc1ccccc1N=C=O,"[105.065086888012, None, None, None, None, None, 109.413724258019, None, None, None, 89.9007043940249, None, None, 111.242912993002, 111.681541784001, 111.515879408027, 112.339171216017]"
CCNc1ccccc1O,"[None, 67.2746123810073, 101.516523493018, None, None, None, None, None, None, None, 100.663738762067, None, None, 88.5572076250283, None, 81.0867129800201, 110.593441178001, 111.495171611043, 111.596828069036, None, 74.5668944700373]"
CCOC(=O)c1ccoc1,"[None, 95.5890734789667, 100.833166192031, None, 113.889745954954, None, None, None, None, None, 101.51589598402, None, None, 95.9034554879934, None, 119.453240748962, 118.444833786011, 118.489386925005]"
Cc1ccc2[nH]ccc2c1,"[102.501712622992, None, None, None, None, None, None, None, None, None, None, 89.5731446959958, None, None, 111.176397038992, 111.767510516998, 94.095602058992, 117.163460408, 118.080878566002, 111.463168652017]"
CCOC(=O)N(CC)N=O,"[91.1607424661252, 94.7758218150581, None, None, 77.3957050420649, 74.2506299341581, 84.757013121099, 47.2639778800923, None, 101.695363558137, None, None, 96.7273748051247, None, None, None, 101.497070714139, None, None]"
CC1=CC2=NC=N[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 84.3277969650056, None, None, 112.297755622014, 111.311311474008, None, 111.060935382998, 110.701372726014]"
Cc1nc2ccccc2[nH]1,"[109.489025338043, None, None, None, None, None, None, None, None, None, None, 90.6292423430403, None, None, 112.833020799018, 111.367787284044, 111.374062374028, 111.933172893043, None]"
O=C1C=C(O)C(=O)C=C1O,"[None, None, None, 123.970678040042, None, None, None, None, None, None, 115.924130133026, 97.9215244320347, None, None]"
Cc1cc(O)c(C)cc1O,"[104.335293921, None, None, 112.408197205985, None, None, None, None, None, None, 90.2954075550271, None, None, 111.515251899028, 80.6706745130004, None, None, None, None, None]"
Cc1cc(C)c(O)cc1O,"[104.24430511598, None, None, None, None, 113.249686775001, None, None, None, None, 89.2292697640079, None, None, 110.764751134997, None, None, None, 83.5848263089909, 113.025038553033, None]"
CC1=CC(=O)C(=O)C=C1O,"[105.248319516013, None, None, None, None, None, None, None, 115.258970592993, None, 83.5051326660137, None, None, 112.540601605043, 113.296122441026, 84.6076659790124]"
NCCCOCC(=O)O,"[93.6281078540309, None, 94.7638991440169, 94.2129462420168, 85.2226247990292, 95.9273008300402, None, 116.392879356019, 105.154193166037, None, 96.9488854820291, None, 99.103123879012, None, 93.720351677012, None, 92.1440490690325, None, None]"
CN1CCC(=O)NC1=O,"[94.8693206560004, None, None, None, None, None, None, None, None, 93.6927412810104, None, None, None, None, 93.4831532749688, None, 119.210394766004]"
CNC(=O)C(=O)NC,"[103.673271925995, None, None, 90.2357942000349, None, None, None, 91.60815638303, None, None, 114.642756755051, None, None, None, None]"
COC(=O)[C@H](O)CO,"[None, 104.575629868035, None, None, None, None, 97.9780002420348, 98.9876622230538, None, None, None, 108.754212299043, 93.6130476380689, None, 104.891266895059]"
O=C1Cc2ccccc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 81.4425105830136, None, 111.220950178022, 111.227852777005, None, None, None, None]"
CCOC(=O)C(=O)OC,"[None, 95.6580994689708, 98.9336964490117, None, 86.1877336410181, None, 98.6306096019922, 94.1495678330341, 101.650810419036, None, None, 95.862667403025, None, None, None, None]"
CC[C@H](C)[C@H](O)CC,"[None, None, None, None, None, None, 88.7498528880056, 99.123204166997, None, None, 95.4027033060092, None, None, 98.6456698179899, None, None, None, 102.637254567007, 96.5723800820166, None, 98.9945648220007, None, None]"
CCC[C@](C)(O)[C@H](C)CC,"[87.8788703959574, 87.1898655139848, None, None, None, None, None, None, 87.9296986249717, 100.028699653994, None, None, 95.9404785190069, None, 96.638268526993, None, 99.8900201650228, None, None, 103.803793798022, None, 98.9939373130023, None, None, 95.8808651640147, None, 99.0535506679945, None, None]"
Cc1ccc(NN)c(C)c1,"[None, None, None, None, 85.3343214010326, 57.3116519880499, None, 103.63499387702, None, None, None, None, None, 110.831894598041, 110.457899234022, 75.1950309790209, 80.2019252900425, None, 89.5474168270251, None, None, 110.537592876928]"
CCOC(=O)N(C)N=O,"[None, None, None, None, 77.7477375909608, 74.5945048660033, None, None, 101.722973954032, None, None, 96.7888706870408, None, 94.270677069978, None, None]"
CCOC(=O)[C@H](O)CO,"[91.0829313500363, None, 104.691719032992, None, None, None, None, 97.9472523010054, 101.669008180026, None, None, 96.6445436170128, None, None, 108.776175114024, 93.5816721880411, None, 105.031828911025]"
Cc1cc(O)ccc1N=O,"[105.143525512992, None, None, 114.576868310003, None, None, None, 56.6239021240028, None, None, 89.96533782104, None, None, 112.376821756029, 80.0419104950184, 111.950115636036, 113.068964183029]"
Nc1ccc(O)cc1N,"[105.925401727052, None, None, None, 111.625693482999, None, None, 107.176654673031, None, 81.7612851550292, None, 111.237892921015, 112.091305161036, 79.7607864630148, 112.423257422018, 83.6626374250441, None]"
O=C1CCCN1,"[None, None, None, None, None, None, None, None, 96.4092277420362, None, None, None, 108.218947121968]"
CCCC(C(=O)O)C(=O)O,"[89.5787922769815, 88.8998275389836, 85.2966708610206, 83.7103281090307, None, None, None, None, None, 99.5812857370532, None, None, 96.9708482970094, None, 98.1781756130287, None, 90.5771590960291, None, None]"
CCN(N)CC,"[78.9663600689874, 61.3000991920032, 60.6863953899832, None, None, 98.9380890120006, None, None, 88.2170977469952, None, 76.7073276690194, None, None, None, None, None, None]"
C#C[C@H](O)CO,"[None, None, None, None, 97.913994324018, 131.653898236012, None, 108.134233407039, 94.1282325270166, None, 103.982633863034]"
C[C@@H]1CC=CC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 109.489652847006, None, 99.0761409920088, None, None, None, 82.8186378199992, None, 107.886367352023, 108.256597662016, 83.5158003190225, None, None, 111.235382885021]"
C=C[C@H](O)CC,"[None, None, None, None, 90.8601656549923, 109.472082595015, None, 107.460916249991, None, 104.295133344994, 98.1398975640184, None, 99.3716977310117, None, None]"
CCN(C)CC,"[81.1513464070175, 77.6523562229876, 77.6824766550008, None, None, 99.3610300780029, None, None, 90.6066520190082, None, 91.5573281540157, None, None, None, None, None, None, None]"
COC(=O)OC,"[93.3087057730169, 103.771163329997, None, None, None, 98.6739077230256, None, None, None, None, None]"
CC1=CC(=O)OC1=O,"[113.852722924048, None, None, None, None, None, None, None, 87.2312811080586, None, None, None]"
Cc1ncc[nH]1,"[109.763246770993, None, None, None, None, None, 89.7538672880389, None, None, 115.678774114003, 118.942448423039, None]"
NCC(O)CN,"[None, 78.6049148850082, 101.098602499003, None, None, None, None, None, None, 91.8685726180146, 105.680673216956, None, None, None, None]"
NC[C@H](O)CO,"[90.467345021021, None, None, None, 97.525566253, 98.9343239580102, None, 90.7271337470072, None, None, 106.102986774031, 93.593594859011, None, 104.582532467018]"
CC(C)OC(=O)[C@H](C)O,"[89.4645856390202, None, None, 103.624326224011, None, None, None, None, None, None, None, 97.3310384629917, None, None, None, None, 101.567351721997, None, None, 108.265382788029]"
COC(=O)CN,"[None, None, None, 87.6259842689895, 84.2713211550055, None, None, None, 80.0155551170136, None, 101.593707100002, None]"
CC(=O)O[C@H](C)C(C)(C)C,"[94.059834046011, None, 101.025811454973, None, None, None, 86.579926765991, None, None, 97.3385685710084, None, None, None, 100.725234644019, None, None, 100.162986580011, None, None, None, None, None, None, None, None]"
C[C@@H]1NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 101.673400743015, None, None, None, 107.686191980993, 121.541590701004]"
CCC(N)CC,"[None, 80.6756945849878, 86.6997809849916, None, None, None, None, None, None, None, 90.027461212008, 99.3773453119974, None, None, None, None, None, None]"
Cc1cc[nH]c1,"[108.602982629997, None, None, None, None, None, 90.0036158699969, None, None, None, 117.705000674988, 94.1426652340159, 118.080251056986]"
C1=C[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, 110.00672026302, 110.009230299049, None, 93.3438462770352, None, 94.4438695540401, None, 94.4055915050298, None, 93.3181184080288, None, None]"
CCn1cccc1,"[83.5754136740147, 82.168538495964, None, None, None, None, None, 100.92038994299, None, None, 90.7829820480089, None, 117.81544225903, 117.430151733004, None, None]"
C/C(=N\NC(N)=O)C(C)C,"[None, None, None, 87.2118283290007, 105.424649545032, None, None, 72.8186543960282, None, 87.0530685520092, None, None, 95.0211778340094, 114.615773868012, None, 82.2049340180148, None, None, None, None, None, None]"
CCOC(=O)C(=O)O,"[None, 96.2761958339797, None, None, 86.3628086519684, None, 108.386492024973, 101.684695905022, None, None, 95.8821201819046, None, 112.479733232019]"
C[C@H](CCC(=O)O)C(=O)O,"[None, None, 87.1183294880584, 95.8187417730646, None, 112.095697724061, None, None, 111.418615512987, 101.830277993011, None, None, None, 98.0068656560332, None, 93.5101361620434, None, 115.140371392007, 116.31820578503]"
CCOC(=O)C(C)=O,"[None, 95.3462274960091, None, None, 80.0437930220137, 86.8108500779787, None, 101.643907820018, None, None, 95.72336040502, None, 93.4398551540425, None, None]"
CCOC(=O)[C@H](C)N,"[90.233911673004, None, 100.616675586972, None, None, None, None, 101.470087826993, None, None, 96.146928979985, None, None, 101.115545241996, None, None, 101.109270152012, None]"
CCOC(=O)C(N)=O,"[None, None, 102.46029702899, None, 85.6342707030243, 105.177410999014, None, 101.706658720038, None, None, 95.9950718020474, None, 118.695209877056, None]"
C/C=C/C(=O)OC,"[104.241167570988, None, 106.834662268003, None, 100.164869107007, 93.7598847439836, 85.3958172830556, None, None, None, 112.070597364017, 97.6761684130477, None, None]"
CC(C)OC(=O)C(C)C,"[88.902337575013, None, 94.836062679013, 101.571744284986, None, 90.5420185920108, 81.7970531679745, None, None, None, None, 97.064347138023, None, None, None, 88.1286189780402, None, None, None, None, None, None]"
CCC[C@H](O)C(=O)O,"[91.3822531429583, 92.4176429929838, None, None, None, None, 113.587914126003, 100.238915168998, None, None, 98.8734555850211, None, 101.389766675017, None, None, 107.536844839014, None]"
CCC[C@H](O)C(C)C,"[88.3193817140223, 87.4232988620018, None, None, None, 87.4973449240289, None, 100.666248798025, None, None, 96.067862846042, None, 96.9382178290204, None, None, 103.053293034026, 94.3233878260233, None, None, None, None, None, None]"
CCC[C@H](O)[C@H](C)O,"[87.9447588410051, 87.7150905469785, None, None, None, None, None, None, None, None, 95.6160563660056, None, 98.2873621790028, None, None, 103.941218269032, None, 100.364416969002, None, None, 103.801911271027]"
C[C@]1(N)CC=CO1,"[None, None, None, None, None, None, None, 101.829650484012, None, None, 102.218078555031, None, 82.3800090290008, None, 116.724831617002, 112.426394967011]"
CO/N=C(\C)C(C)=O,"[None, 55.2032217480227, None, 101.37847151301, 92.4690987310322, 88.3871526859939, None, 97.1120378220453, None, None, 88.742950289023, None, None, 94.7237385680113, None, None]"
CCC(C#N)CC,"[None, 81.2084497259981, None, None, None, None, None, None, None, None, None, 90.0475415000465, None, None, None, None, None]"
CCC(CC)CN,"[None, 85.6499584279847, None, None, 78.9971080099811, 85.8551538710017, None, None, None, None, None, 95.2031554440136, None, None, None, None, None, 89.9440025150226, None, 97.9961980029532, None]"
CCC(CC)CC,"[87.7019128580118, 84.655356662999, None, None, None, None, 99.2989066870171, None, None, 95.5583255380443, None, 94.7883719950264, None, None, None, None, None, None, None, None, None, None]"
CC(C)(O)c1ccccc1,"[None, None, 86.3314332019763, 95.6085262579889, None, None, None, None, None, None, None, None, None, None, None, None, 104.307683524998, 109.320852926004, 110.829384562012, 111.308801438014, None, None]"
N=C(N)c1ccccc1,"[None, 98.8878882920204, 108.495051081984, None, None, None, None, None, None, 96.0283297789991, 102.446491831025, None, 111.272405915999, 111.252325628014, 111.326371690006, None, None]"
CC(C)[C@@H]1OCC(C)(C)O1,"[89.6089127089768, None, None, None, None, None, 86.029601373025, None, None, None, None, None, None, 96.3728322200211, None, None, None, None, 93.8483635130099, None, None, None, None, None, None, None]"
NC(=O)c1cccc(O)c1,"[100.998201059007, None, 99.455156428015, None, None, None, None, 112.930284694022, None, None, None, None, 109.344070759017, 111.21781263303, 111.982118595026, 89.0422720820164, 110.523160170036]"
CC(C)c1cccc(O)c1,"[76.8566748110347, None, 98.603626714989, None, None, None, None, 112.807292929976, None, None, None, None, None, 85.7196119270229, None, None, None, 111.89991491602, 110.791106513002, 112.016004081012, 88.7423227800246, 110.876447737]"
C[C@]1(NN)C=CC=CC1,"[None, None, 67.4885929500021, None, None, None, None, None, None, 100.403322527011, None, None, 79.6334021360154, 80.3631951030277, None, 110.159832459026, 109.590054287002, 110.230113467027, 108.668243566011, 73.8590643180053, None]"
O=C(O)[C@]1(O)CCCN1,"[None, 113.390876300001, None, None, None, None, None, None, None, None, 106.203388213992, 99.3447148440084, None, 96.4449957550172, None, 93.6205777460142, None, 99.8341718639854]"
CC(C)C1=CC[C@H](C)CC1,"[75.2464867169623, None, 96.1450464529898, None, None, None, None, None, None, None, None, None, None, 84.2556334300094, None, None, None, 106.806424363003, 83.3175074750237, None, None, 100.412735162023, None, None, 97.7966501409933, None, 84.3861553020009, None]"
NC(=O)c1ccc(O)cc1,"[None, None, 101.692226013038, None, None, None, 113.888490936993, None, None, None, None, None, 108.859633811027, 112.029181770015, 90.3751011980399, None, None]"
CCCN(CCC)C(N)=O,"[89.9414924789576, 79.7049381619775, 86.7888872629984, None, None, None, 90.3085852439582, 96.9476304639966, None, 99.5957184440168, None, None, 97.6222026390056, None, 90.6668928830166, None, None, None, None, None, None, None, None, 106.564205889008, None]"
CCCC(CC)CC,"[88.3363244569795, 85.9091196449724, 84.8360792550064, 84.5260898089686, None, None, None, 100.015521965027, None, None, 96.1469289800207, None, 95.4892995480046, None, 94.4777550400259, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc(C(N)=O)cc1,"[103.234643134997, None, None, None, 100.40771509, 100.374457113012, None, None, None, None, 89.4300726439647, None, None, 111.225970250045, 108.744799664032, 110.616031501909, None, None, None]"
CCc1cccc(O)c1,"[78.8421132870157, 100.734019769961, None, None, None, None, 112.713794088998, None, None, 100.049407451013, None, None, 86.834067911027, None, 111.608750740006, 110.752828463991, 112.024161697992, 88.464336293013, 111.337039343014]"
CC[C@@H]1C[C@H](C)O1,"[89.9546701680313, None, None, None, None, None, None, 100.085802973028, None, None, 97.8669311490298, None, None, 100.957412974039, None, None, 100.684446559015, None, None]"
C=Cc1cccc(O)c1,"[None, 114.205382982013, None, None, None, None, 112.780310043009, None, None, 108.816963199028, None, 101.677793306039, 111.354609595041, 110.970574087012, None, 89.3008057900413, 111.170749458006]"
OCc1cccc(O)c1,"[84.2920289520245, 98.6224519850128, None, None, None, None, 112.902046789022, None, None, 102.317852485993, 82.2927852780427, None, 111.825868854029, 110.791106513037, 112.07185238205, 88.7580105050206, 111.997178811024]"
Cc1cccc(C=O)c1,"[103.322494394989, None, None, None, None, 98.9048310350133, None, None, None, 90.0757794050466, None, None, 110.990026866034, 111.229735304036, 111.938820474029, None, 111.642008717029]"
CCc1cccc(C)c1,"[78.6362903350003, 100.543884543013, None, None, None, None, 102.425156525007, None, None, 100.158594017022, None, None, 86.8359504380223, None, 110.846327305041, 110.648034461042, 111.172631985037, 89.7306494550619, None, None, 110.438446455036]"
CC1=CC[C@](C)(C=O)O1,"[109.956519543004, None, None, None, None, None, None, None, None, 88.2120776750435, None, None, 116.891749011044, 81.7343022680616, None, 100.916624889035, None, None, 88.8238989500326]"
Cc1cccc(N=O)c1,"[103.696489759043, None, None, None, None, 54.1038259800161, None, None, None, 90.1918685700388, None, None, 111.188319710033, 111.575492763019, 113.673882859036, 113.341303089019]"
CCC(CC)OC(C)=O,"[None, 87.3442327278804, None, None, 95.0751436079801, 101.041499179969, 93.8207531170082, None, None, None, None, None, None, 97.401946979991, None, None, None, None, None, 97.3366860440131, None, None]"
Cc1cccc(C#N)c1,"[103.784968527998, None, None, None, None, None, None, None, None, 90.3769837249995, None, None, 111.29625125801, 111.604985686016, 113.25407933799, None]"
Cc1cccc(NO)c1,"[102.352365481013, None, None, None, None, 85.4340953319947, 54.1678318979972, None, None, 89.7990479360318, None, None, 111.868539466028, 110.531317787015, 112.019141626004, 80.4905794300271, 68.8032243050003, None]"
O/N=C/c1ccco1,"[64.3661081659313, None, 121.998417252992, None, None, None, None, None, 90.3889063960051, 105.953639632016, 119.084892966036, 118.451736385029, 118.117901597016]"
CCCc1cccc(O)c1,"[89.3478689649939, 77.310363817995, 101.175786105987, None, None, None, None, 112.681163621009, None, None, None, None, None, 97.2664050360479, None, 87.7929016630318, None, 111.781943223997, 110.747180883005, 111.975215996008, 88.4298232980288, 111.525292043003]"
CCOc1cccc(C)c1,"[88.6990246590269, 70.1900191950303, 101.964564919064, None, None, None, None, 102.409468800011, None, None, 101.533466236047, None, None, 94.5919616780586, None, None, 110.522532661038, 111.955135708059, 89.8323059130549, None, None, 110.643641898053]"
CCN(CC)C[C@H](O)CO,"[82.2770975529753, 76.2385784459901, None, None, 80.3418597970102, None, None, None, 97.746449421013, 99.5122597470135, None, None, 92.3046913730193, None, None, None, None, None, None, None, None, None, 104.160846419012, 93.679563592008, None, 107.159711930003]"
Cc1cccc(N=C=O)c1,"[103.028820183017, None, None, None, None, 108.606747684059, None, None, None, None, 90.1121749269903, None, None, 111.742410157025, None, 112.80415538502, None]"
CCCN(CCC)N=O,"[None, 78.0326266769906, 68.7925566519915, None, None, None, 44.997415371965, None, 100.346219208012, None, None, 96.7135696070169, None, 86.6527178100212, None, None, None, None, None, None, None, None]"
C[C@H](O)C1CCNCC1,"[None, None, None, None, None, None, None, None, None, 99.9791264430119, None, None, None, 104.342196520018, 94.5103855080149, None, None, None, None, 94.3899037799981, None, None, None, None]"
CCCc1ccccn1,"[89.310845934016, 78.2415871739981, 98.0263184350198, None, None, None, None, None, None, 99.8247592290449, None, None, 97.1220779660199, None, 87.2011606760276, None, 111.406692842017, 110.194972963044, 112.43894514705, 105.291617637047]"
CCN(CC)CCCO,"[83.1167045949957, 77.6234908089892, None, None, 80.0086525179954, 84.3792527030183, 89.8065780440128, 99.6854522310042, 99.3723252400101, None, None, 94.8310426070257, None, None, None, None, None, None, 94.3453506410392, None, 98.2854796520075, None, 91.7142054040119, None, 108.047637165008]"
O=CNNc1ccccc1,"[None, 78.5289862960215, None, 84.2292780520046, None, None, None, None, None, None, 94.7984121390011, 75.2245239020178, 82.0511943130106, 112.016004081012, 111.07034801801, 112.555661821005, None, None]"
CCc1ccc(C)cc1,"[78.4398800180325, 100.925410014977, None, None, None, 102.750206186935, None, None, None, 100.138513729037, None, None, 86.7004084940435, None, 110.387618226022, 110.731493158009, 89.5072562510195, None, None, None, None]"
CC(C)CN(N)C(N)=O,"[87.1497049380149, None, None, 76.2787390219957, 73.9142851100442, 78.372736554988, 100.375084622011, None, None, None, None, 94.219848841035, None, None, None, 93.5220588330133, None, 79.8561678310237, None, 111.040855095013, None]"
ONCc1ccccc1,"[64.8925882169932, 59.4263573179542, 96.6533287429906, None, None, None, None, None, None, 71.7324363169884, None, 82.9949678490177, None, 111.084153216011, 111.045247658002, 111.169494440009, None, None]"
NC(=O)Oc1ccccc1,"[None, None, 79.8304399620173, 104.448873049998, None, None, None, None, None, None, 113.640624882013, None, 111.857871813019, 111.246050537994, 111.740527629994, None, None]"
CC(=O)OC1CCCCC1,"[94.1357626350333, None, 101.340820973034, 95.502477237007, None, None, None, None, None, None, 97.2651500180154, None, None, 97.3391960800425, None, None, None, None, 97.7144464620225, None, None, None, None, None]"
C=Cc1ccc(C)cc1,"[None, 114.683544840019, None, None, None, 103.093453610032, None, None, None, 108.974467958022, None, 101.567979231031, 110.043115785035, 110.787341459047, 88.4417459690344, None, None, None, None]"
CCC#Cc1ccccc1,"[76.2806215490266, 122.379942724992, None, 138.330593996027, None, None, None, None, None, None, 101.245439605025, None, None, 84.6020183980266, None, 112.162841187034, 111.081015671019, 111.322606636015, None, None]"
CCOc1ccc(O)cc1,"[88.2911438090223, 65.0607606289609, 101.304425450983, None, None, None, 112.021024153, None, None, None, 101.493933169004, None, None, 94.2367915839923, None, 113.068964182993, 111.531567133023, 82.7941649690253, None, None]"
C/N=C/c1ccccc1,"[77.4747711760079, None, 104.974098082992, None, None, None, None, None, None, 83.4223014780088, None, None, 97.3040555760242, 111.349589523018, 111.231617831031, 111.140629026011, None, None]"
CC1=C(C=O)CC=CC1,"[99.1947401929947, None, 96.6922343010351, None, None, None, None, None, None, 86.4111268450248, None, None, None, 77.0399074390001, None, 108.842063559, 109.165230694005, None, None]"
CCNc1ccc(C)cc1,"[81.3992124620159, 74.7971902729553, 100.977493261952, None, None, None, None, None, None, None, 100.669386343017, None, None, 89.5003536520012, None, 88.737930217, 111.351472050014, None, None, None, None, None, None]"
CCNNc1ccccc1,"[83.4480293469796, 64.3472828959788, 56.1545253919751, 82.5437888779797, None, None, None, None, None, None, 99.5153972920055, None, None, 91.1808227539675, None, 75.0990221020136, 73.628768514909, 111.49015153902, 110.659329622978, 112.048007039967, None, None]"
N#CNCc1ccccc1,"[None, None, 68.6388169469873, None, None, None, None, None, None, None, 92.5776577880078, 83.1932606930164, None, 111.300643820999, 111.306918911019, 111.408575369012, None, None]"
N#CNc1ccccc1,"[None, None, 96.0333498509864, None, None, None, None, None, None, 84.9992315950225, 112.165978732026, 111.323861654048, 112.263870136029, None, None]"
CCCNc1ccccc1,"[89.6421706859999, 79.6315196089845, 76.3439999580093, 101.813335250018, None, None, None, None, None, None, 99.1125365140239, None, None, 97.6560881250271, None, 89.8021854810239, None, 89.7795951570453, 111.551647421043, 110.421503712043, 112.155938588051, None, None]"
CCCOc1ccccc1,"[90.4974654529807, 86.8190076949937, 70.6932814130081, 102.849980118005, None, None, None, None, None, None, 100.149181382046, None, None, 98.2578692560059, None, 94.7852344500344, None, 110.405188478013, 110.657447096018, 112.076872454037, None, None]"
CCCN[C@H](C)CC,"[89.2625277409953, 79.2123435969727, 82.056841894032, None, None, None, 88.7667956310341, None, None, None, 97.166003596016, None, 89.4539179860471, None, 91.9972119630465, None, 99.5643429940246, None, None, 96.4525258630339, None, 98.8050571040155, None, None]"
CNc1ccc(N)cc1,"[70.0118066390165, 99.9816364789698, None, None, None, None, None, None, None, 90.2414417810207, None, None, 84.4407485850057, 111.312566492005, 111.299388803002, None, None, None, None]"
CCOC(=O)COC(C)=O,"[90.7315263100674, 96.4192678859752, 103.127966605016, None, 90.8564006009662, 88.336951965978, 102.747068641979, 96.9564155899745, None, 101.541623853026, None, None, 96.483901313026, None, 91.7480908901404, None, 97.5374889240055, None, None]"
CCCCC(O)CCCC,"[None, None, None, 84.9860539059844, 96.1808144660065, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.8217587890336, 103.276058729035, None, None, None, None, None, None, None, None, None]"
CCCC(=O)OC,"[89.5380041919775, 84.9170279159804, 94.0566965010189, None, 101.379726531007, 92.5167894150188, 100.196244556999, None, None, 97.7276241510249, None, 92.4521559880393, None, 98.1612328700002, None, None]"
CCNC(=O)OCC,"[None, None, 103.477489117954, None, 100.688839122003, 93.4310700279577, 89.8473661289812, None, None, None, None, None, 107.332904413994, 95.9404785190069, None, 101.406081909012, None, None]"
CCOC(=O)CO,"[90.8463604570272, None, 103.336927101988, None, 91.5956062029904, 92.5280845769903, 101.613159879024, None, None, 96.5604574110111, None, 82.8437381800071, None, 107.710037323005]"
CCC(CC)=NNC(N)=O,"[74.404369638984, None, None, None, None, None, 86.1067849799728, 104.187829306015, None, 99.5574403950064, None, None, 82.2896477330149, None, None, None, None, None, None, 94.8354351700146, 114.163967388011, None]"
CCOC(=O)C#N,"[None, 99.8730774219586, None, None, None, None, 101.910599145022, None, None, 96.516531781015, None]"
OCc1ccc(O)cc1,"[83.8741079579739, 99.6001110070057, None, None, None, None, None, None, None, 102.766521420966, 83.1323923199917, None, 110.937943619023, 111.623810956004, None, None, None]"
C/C=N/C(C)/N=C/C,"[None, None, 63.4486900080003, 69.1445892009945, None, None, None, None, None, None, None, 80.7497406470148, 102.337305265015, None, None, None, None, None, None]"
Cc1ccc(N=O)cc1,"[103.635621385983, None, None, None, 55.0406969169693, None, None, None, None, 88.0564554430084, None, None, 111.660833987017, 113.190700929007, None, None]"
CNC(=O)NC(C)=O,"[None, 102.406331254983, None, 107.535589821017, None, 90.5464111550354, None, 92.9008249230123, None, None, None, 115.819963639039, 97.1892214290287, None, None]"
CCC[C@H](O)CC,"[87.9284436070463, 88.0564554430441, None, None, None, 89.8605438180906, 99.9885390780951, None, None, 95.7666585260891, None, 97.5261937620697, None, None, 103.547142617064, 97.2958979590804, None, 98.96318937208, None, None]"
C/C=C/C(=O)OCC,"[104.155198838027, None, 106.218448429989, None, 100.066350194006, 94.810334809971, 89.5568294620013, 85.3757369949993, None, None, None, 111.985883649017, 98.5364832520159, None, 101.44122241303, None, None]"
CCOC(=O)CCO,"[None, 91.7060477869612, 101.276815054981, None, 93.4059696679854, 82.7351791229958, 94.9383466460045, 101.470087827029, None, None, 96.1419089080334, None, 93.5841822240348, None, 93.9155069760187, None, None]"
C#CC(=O)OCC,"[None, 120.636095213972, None, None, 95.7177128239629, None, 132.034168690015, 96.032722341988, None, 101.640142766027, None, None]"
CCNC(=O)NCC,"[83.8590477420119, 91.0854413859943, 95.38827059901, None, None, None, None, 100.408342599034, None, None, 91.7512284350255, None, 100.520039201002, None, None, None, None, None, None]"
CC(C)/C=C/C(N)=O,"[None, None, 98.5458958870278, None, 99.5392426340167, None, None, None, None, None, None, None, None, None, 108.641888188042, 109.25810202602, None, None]"
CCCNC(=O)NC(N)=O,"[None, None, 100.691976666996, 99.8159741029957, None, None, 102.712555646995, 101.877968677033, None, 100.311706212993, None, None, 97.9208969230363, None, 92.2739434320255, None, 103.909215310006, 112.250064937992, 110.098964086001, None]"
N#Cc1ccc(C#N)cc1,"[None, None, None, None, None, None, None, None, None, None, 113.727848633006, None, None, None]"
NC(=O)/C=C/c1ccco1,"[None, None, 102.207410902022, None, 126.638218798977, None, None, None, None, None, None, None, None, None, 118.655676810014, 118.663834426993, 117.740768688005]"
O=Cc1ccc(C=O)cc1,"[None, 97.7997876860567, None, None, None, None, None, None, None, None, None, 112.283322915051, None, None, None, None]"
CCC/C(C)=N/O,"[89.5022361790322, 75.5163155870301, 97.2469522570257, 97.8110828480281, None, 63.0947749320021, 100.558317249976, None, None, 96.9087249060235, None, 85.5702647850432, None, 89.4043447750296, None, None, 82.6209724850345]"
CN(C)C[C@H](O)CO,"[78.5396539489946, None, 82.6021472150107, None, None, None, 97.8343006809695, 92.5751477520141, None, None, None, None, None, 95.41650850401, None, None, 106.335792613014, 93.8508735490035, None, 107.210540159017]"
Cc1ccc(NO)cc1,"[103.182559887985, None, None, None, 85.4290752600073, 53.0966740349907, None, None, None, 88.8019361350168, None, None, 110.64866197004, 111.585532907029, 79.8178897820133, None, None, None]"
CCCOC(=O)OCCC,"[90.4842877639783, 88.745460324981, 94.30832760999, 104.266267930996, None, None, None, None, None, 100.109648315039, None, None, 98.0351035609976, None, 96.6445436169058, None, None, None, None, None, None, None, None]"
CC[C@H](O)CC(C)C,"[90.0676217879958, None, None, None, 86.3853989759827, 86.2762124100087, None, 98.9682094439959, None, None, 98.1756655769994, None, None, 103.471841537004, 97.7866099970186, None, 93.7831025769963, None, None, None, None, None, None]"
CC(=O)/C=C/c1ccco1,"[None, None, 98.8847507470283, None, 125.929133628984, None, None, None, None, None, 94.5097579990521, None, None, 111.240402957009, None, 118.633086486035, 118.736625471059, 117.757711431033]"
CC(C)[C@H](C)CCCCO,"[85.8902943749843, None, None, None, None, 85.3136136039778, 87.1616276089848, 85.5470469519948, 94.8009221749948, None, None, None, 93.6287353629937, None, None, None, None, 98.755483892998, None, None, 95.6587269780049, None, 94.2254964219851, None, 95.9542837170077, None, 93.1342582709936, None, 103.348222263995]"
CCCNC(=O)OCC,"[None, None, None, 104.418752618003, None, 100.747197458999, None, 89.8366984760081, 100.159221526021, None, None, 97.619692603012, None, 92.6648815390373, None, None, 95.9178881950283, None, 101.470087827029, None, None]"
C[C@H](C#N)CC#N,"[None, None, None, None, None, None, 103.964436102009, None, None, None, None, None]"
CCOC(=O)OC,"[90.7559991610413, 94.5605862279952, 103.874074806023, None, 103.35637988101, 93.055819645942, 101.589314537013, None, None, 96.4738611690157, None, 98.5935865710144, None, None]"
CNc1ccc(C)cc1,"[74.8555486099863, 101.274932527986, None, None, None, None, None, None, None, 90.6273598160451, None, None, 88.7799733200365, 111.378454937052, 110.45476168903, None, None, None, None, None]"
CCC(=O)CC(C)C,"[84.6785744961187, 83.4003386630643, None, 84.6327663390917, 81.3170087830808, 88.2158427291054, None, 100.386379784018, None, None, 89.6271104701092, None, None, None, 94.8856358901019, None, None, None, None, None, None]"
COCC(O)COC,"[None, None, 83.1882406209934, 99.2336457508965, None, None, None, None, None, None, None, None, 92.470353749029, 106.309437235009, None, None, None, None, None]"
CC(=O)OCc1ccco1,"[94.8429652779956, None, 100.466073426995, 77.7596602619664, 108.11352561002, None, None, None, None, None, 97.2777001980194, None, None, 84.1464468639997, None, 118.439186205025, 118.49377948803, 117.866270488009]"
O/N=C/C=C/c1ccco1,"[64.7300633859755, None, 117.345438018004, None, 127.096927877996, None, None, None, None, None, 89.4689782020091, 104.813455779005, 111.510859336004, 105.695733432989, 118.470561655017, 118.575983167001, 117.860622906988]"
C=CC(=O)NCCC,"[None, 99.1539521080264, None, None, None, 81.2530028649927, None, 109.347835813007, None, 108.456773033045, 107.436443399018, 91.0283380670315, None, 97.5261937619984, None, 99.8128365580393, None, None]"
CCC(=O)CC=O,"[84.5580927679948, None, None, 75.8087347809696, 76.7757261499894, None, 100.55894475901, None, None, 88.963205948002, None, 88.5841905119958, None, 88.4599437300241]"
CCCC[C@H](C)CO,"[88.4329608430209, 86.7487266869928, 86.8321853839961, None, None, None, None, 100.048779942014, None, None, 96.2504679650446, None, 96.5673600100293, None, 96.0979832780373, None, None, 99.026567781027, None, None, 93.9481374440433, None, None]"
CCCCC(=O)OC,"[89.2838630469771, 87.7954116989898, 85.1479512280037, 93.9224095750013, None, 101.333918374016, 93.6952513170397, 99.529202490042, None, None, 97.0398742870491, None, 97.9020716530124, None, 92.1321263980269, None, 98.1373875280247, None, None]"
CC(C)(C)CCO,"[84.22488548898, None, None, 83.7511161940348, 84.8906725380112, 93.2465823820311, 99.9609286820221, None, None, None, None, None, None, None, None, 97.7615096370106, None, 91.8146068440082, None, 103.08027592103]"
CC[C@H](C)COC(C)=O,"[89.1376534499896, None, None, None, 94.2355365659954, 101.968329972983, 94.5612137369936, None, 99.6277214030073, None, None, 96.8202461370329, None, None, 100.262133002011, None, None, 96.5686150280261, None, 97.2883678510281, None, None]"
CCCCCOC(=O)CC,"[None, 87.4772646359726, 88.8308015489796, 88.240943088935, 95.2527286549955, 101.183943723002, None, 93.3055682279535, 86.7537467589802, 100.206284700902, None, None, 97.1703961589693, None, 97.2406771670058, None, 98.1555852890144, None, 96.0697453729659, None, 91.8905354329948, None, 100.547649597003, None, None]"
CCNO,"[85.8890393570053, 70.6405706569807, 64.4884724209969, 100.826891101994, None, None, 93.6212052549948, None, 79.7526288459998, 72.1917729050057]"
NNC=O,"[None, 83.4480293470152, None, 84.10001119801, None, 80.976898905012, 95.5470303760015]"
CCNN,"[82.6310126290092, 67.1026749149955, 66.9163047420024, 100.141651274012, None, None, 90.5238208310033, None, 77.9742683400131, 80.2508709920081, None]"
CN=C=O,"[92.9353379180322, None, None, 92.7106896960108, None, None]"
CC/C(C)=N/NC(N)=O,"[74.3717391709593, 100.333041518974, None, None, None, None, 104.379219550996, None, None, None, None, 82.2664299000022, None, 86.7694344840119, None, None, 95.2106855519946, 114.233620887013, None]"
N#CC[C@@H]1CO1,"[None, None, None, None, None, None, 90.5934743299523, None, None, 103.84646440995, None]"
C=C[C@H](O)CC#N,"[None, None, None, None, None, None, 109.929536656037, None, 108.206396942035, None, 107.509861952046, 93.7059189700128, None]"
CCCCCC[C@H](O)CC,"[89.1112980719848, 87.4515367670019, 87.5695084590251, 86.2875075719802, 88.1706620810054, None, None, None, 89.7764576120175, None, None, None, 96.9840259860474, None, 96.544769686015, None, 97.1509433800184, None, 95.7817187420154, None, 97.3661789670457, None, None, 103.550907671018, 97.219341861024, None, 98.8684355130338, None, None]"
COC(=O)/C=C/C(=O)OC,"[96.3019237029861, None, None, 105.147918075981, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C(CCC(C)C)=N/O,"[97.6372628550033, 96.025192234007, 76.7123477409711, 86.2241291629975, 87.4910698340091, None, None, 63.0841072789934, 88.598623218995, None, None, 85.8884118480247, None, 97.2124392620058, None, 94.7601340900264, None, None, None, None, None, None, 82.5500639679995]"
C=CCC(C)(C)O,"[None, 101.260499821023, 71.8692332789997, 84.9320881320493, None, 97.9045816890418, 110.518767607047, None, 105.225729192035, 86.2009113300561, None, None, None, None, None, None, None, 105.67188809105]"
CCCCOC(CO)CO,"[88.0947334920188, 88.5019868329893, 85.4158975709693, 86.4594450380098, 89.3535165459796, 85.0011141219821, None, None, None, 100.355004334026, None, None, 95.7691685620114, None, 97.9127393060212, None, 93.101627802969, None, 98.5954690980453, None, None, None, None, None, None]"
CCOCCOC(=O)CO,"[87.8205120589977, 90.0494240269348, 86.0145411569916, 85.9756355990185, None, 102.584543810961, None, 92.4760013300148, 92.5343596670101, 101.426162197032, None, None, 93.9029567961217, None, 93.0351118490299, None, 99.1238316761381, None, 82.8035776040372, None, 108.311818454126]"
C#CC=O,"[None, 113.399661425997, None, 131.604952533993, None]"
CCNC,"[82.2375644860038, 82.8249129099833, 82.5858319809984, 100.333041519028, None, None, 90.186848497998, None, 92.9999713449938, 91.3427200760046, None, None]"
Cc1ccc(C)[nH]1,"[110.235761047977, None, None, None, None, None, None, 86.0910972550124, None, None, 117.384971085011, None, None, None, None, None]"
COCC(C)C,"[84.2085702550212, 86.2749573919762, 84.4677314719733, 89.1652638459912, None, 95.2533561640296, None, None, 94.1834533189842, None, 96.202149772024, None, None, None, None, None, None]"
NC(=O)NC(=O)O,"[100.842578827008, None, None, None, None, 105.835667939993, 111.139374008014, None, 110.66058464101, None]"
CC(C)OC=O,"[91.7022827330064, None, 96.392912508006, 102.464062083016, None, None, None, None, 97.1697686500422, None, None, None, 97.652950580035]"
CC(=O)CC(C)(C)N,"[83.0024979569987, None, 83.0112830830121, 73.8483966649965, 79.4219316029786, None, 85.956182820032, 94.2079261700295, None, None, 90.5056230700314, None, None, None, None, None, None, None, 98.4034513440307, None]"
C=CC[C@H](C)O,"[None, 101.754976913023, None, None, None, 109.724968722018, None, 105.886496169007, 86.3351982560025, None, None, 101.502718295017, None, None, 105.656200366018]"
CC(=O)CNCC(C)=O,"[84.7231276349705, None, 74.7432244989845, 77.7113420689814, None, None, None, None, 95.1648773950033, None, None, 73.0671479600072, None, 94.7362887480153, None, None, None, None, None]"
CC(C)(O)CC(=O)O,"[85.9505352390106, None, 95.6549619240144, 80.6248663560091, 94.9603094610204, None, 111.167611913014, None, None, None, None, None, None, 105.905948948029, 93.611165111038, None, 109.335913142037]"
CC(=O)CC=O,"[None, None, 74.8561761189847, 76.5259775680136, None, 94.6816954650461, None, None, None, None, 88.2534932690103]"
COCC(=O)O,"[85.7145918549642, 78.9883228840033, 88.8948074669963, None, 109.656570241012, 96.9488854820291, None, None, 85.3336938919985, None, None]"
CC(C)=CC(C)C,"[97.9409772109856, None, None, 96.7104320619891, 76.1105666099923, None, 87.2488513600142, None, None, None, None, None, 106.438076580006, 83.9425064390152, None, None, None, None, None, None]"
CCC[C@H](C)N,"[88.5829354940168, 88.1198338520089, None, None, None, 100.528824327015, None, None, 96.4939414570185, None, 97.8273980820226, None, None, 100.710174428021, None, None, 98.9989573850253, None]"
CNCC(C)C,"[81.90310218901, 83.2811119529908, 79.0510737840054, 88.021314939008, None, 91.3107171169962, None, None, 92.4546660239973, 90.501230506989, None, 96.0490375760003, None, None, None, None, None, None]"
C/C=C/C(C)=O,"[101.678420814966, None, 96.5648499739643, 84.2192379079943, None, 84.2204929260268, None, None, 105.045006599991, None, 94.6365148169818, None, None]"
CC(C)CC#N,"[89.7494747249965, None, 82.1007675239924, None, None, None, None, None, 96.3358091890075, None, None, None, 92.9384754629886, None]"
CCNC(C)=O,"[83.7228782890704, 97.1992615730391, 98.0702440650516, 89.088080239079, None, 100.945490303069, None, None, 91.5184225960782, None, None, 97.4452451010957, None, None]"
CCNC(N)=O,"[84.6810845320053, None, 95.8482346959901, 99.6421541100065, None, 100.999456077004, None, None, None, None, 102.449629376017, 107.292743838024, None]"
CC(=O)NCO,"[90.702660895962, None, None, 100.515646637941, 94.6007468039651, None, None, None, None, 95.2238632409614, None, 105.791742309961]"
CCC(C)(C)CC(=O)O,"[89.7306494550262, 83.0840741270067, 85.5671272400512, None, 81.3301864720118, 94.1796882650294, None, 110.280314187007, 98.8169797750211, None, None, 97.8361832080004, None, None, None, None, None, None, None, 92.3486170030154, None, 111.211537543046]"
CC(C)CC(C)(C)O,"[85.2709429920142, None, 85.2100746189896, 82.5883420170099, 83.7655489009626, None, 95.1084015850032, None, None, None, 92.5952280400348, None, None, None, 96.5441421770166, None, None, None, None, None, None, None, 102.750833696005]"
CC(=O)NC(C)=O,"[89.0422720820164, None, 103.199502631014, None, None, None, 97.1515708890168, None, None, 113.931161549028, None, None, None]"
CCOC(C)C,"[86.584946838014, 85.905354590982, 85.4146425530081, 85.3876596660049, None, 101.209044083046, None, None, 93.0175415970386, None, 93.0206791420307, None, None, None, None, None, None]"
CC1=CC(=O)[C@H](C)O1,"[109.021531133011, None, None, None, None, None, None, None, 90.7290162740381, None, None, 118.735370453026, None, 101.608767316035, None, None]"
CCC(C)(C)NC(N)=O,"[None, None, 84.6384139200061, None, None, 95.3079494469987, 98.1173072400041, None, 99.1219491490002, None, None, 98.1386425459859, None, None, None, None, None, None, None, 103.542750054003, 107.014757351012, None]"
C/C=C/C(N)=O,"[102.456531975035, None, 99.9565361189975, 100.387007293016, None, 85.5501844970226, None, None, 108.434810218029, 109.526048369021, None, None]"
C[C@H](O)C[C@H](C)O,"[None, None, None, None, None, None, 101.470087827029, None, None, None, 103.880977405041, 98.9782495880419, None, None, None, None, None, None]"
Cc1c[nH]c(C)c1,"[108.54148674801, None, None, None, 110.173637656991, None, None, 89.6095402180109, None, None, 117.987379724953, None, 86.7449616330023, None, None, None]"
C=CCC(=O)O,"[None, 95.5796608440261, 80.5238374070145, None, 111.212165052009, 109.708025979025, None, 107.908330167039, 80.6719295310329, None, 111.844066615018]"
CCCCC(C)(C)O,"[89.2022868770047, 86.2379343609627, 88.1424241760054, 83.4863073959543, 85.4303302779685, None, 96.4675860789959, 100.169261669996, None, None, 97.0292066340047, None, 95.8199967909901, None, 97.1973790459725, None, None, None, None, None, None, None, 104.179044180002]"
C[C@@H]1CC(=O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 100.962433046026, None, None, None, 93.973865313014, None, 119.339661620034, 107.969198540028]"
COC(C)(C)CC(C)(C)C,"[81.6376658819846, 79.3466305229904, 79.4840549940001, None, 78.6325252810098, 79.792161913007, 81.5014964289717, None, None, 93.9493924620045, None, None, None, None, None, None, None, None, 94.7124434060041, None, 98.4592996449967, None, None, None, None, None, None, None, None]"
Nc1cc(N)cc(O)c1,"[106.129342152036, None, None, None, None, None, 112.767759863005, None, None, 93.136768307023, None, 113.695218165053, None, None, 113.769264227044, 108.284835567051, None]"
CC1=CC=CC(=O)[C@@H]1C=O,"[104.317723669009, None, None, None, None, None, None, None, None, None, 81.8654516490159, None, None, 111.566707637005, 108.649418296023, 113.203878618009, None, 89.9264322629956]"
Cc1cccc(C(O)O)c1,"[102.710045611001, None, None, None, None, 100.115295896025, 89.3271611680105, None, None, None, 89.8812516150383, None, None, 111.113018630045, 110.835032143033, 111.731114995054, 83.8816380660262, None, None, 111.38473002693]"
CCCCC(N)=O,"[89.2223671649897, 87.7797239739937, None, 86.9727473999979, 101.484520534028, None, 98.9286763770244, None, None, 96.998458693011, None, 98.1461726540382, None, 92.3649322370098, None, None, None]"
CC(C)CCCO,"[87.1409198119657, None, 84.4620838909875, 87.7703113390175, 84.7915261160119, 94.9352091009767, None, None, None, 95.1209517650072, None, None, None, 95.834429498025, None, 95.9831491310062, None, 93.2239920580168, None, 103.202640176006]"
O=c1cc(O)cc[nH]1,"[None, None, None, 114.591928525929, None, None, None, None, 115.760350284011, 91.942618680006, 117.180403150993, 113.115399849019, 99.572500611004]"
N#C/C=C/c1ccccc1,"[None, None, None, 118.146767010979, None, None, None, None, None, None, 104.774550221032, 105.494303043999, 110.216308269026, 111.365904757013, 111.522782007009, None, None]"
O=C(CO)OC(=O)CO,"[None, 90.9279366269996, 90.80682739002, None, None, None, None, None, 80.6581243330321, None, 107.67552432802, None, None, None]"
CCC[C@H](C)OC(C)=O,"[89.3754793609955, 89.1307508509713, None, None, None, 101.853495826024, 94.1018771489762, None, 100.173026724022, None, None, 97.267660054009, None, 98.4574171180015, None, None, 101.710423774028, None, None, 97.3046830850226, None, None]"
O=c1cc(O)cc(O)[nH]1,"[None, None, None, 117.951611712008, None, None, 118.122294160005, None, None, 116.473828016993, None, 118.19069264101, 77.2319251930147, 90.7390564180128]"
O=c1cccc(O)[nH]1,"[None, None, None, None, None, 116.369661522935, None, None, None, 112.841178416033, None, 74.3347161400172, 88.0181773940337]"
CC1CCNCC1,"[88.5283422109941, None, None, None, None, None, None, 100.375712131009, None, None, 95.3499925500353, None, None, None, None, 93.8194980990114, None, None, None, None]"
C=Cc1cccc(OC)c1,"[None, 114.017757790988, None, None, None, None, 101.83843560999, 69.7846483810193, None, None, 109.054789109998, None, 101.557311577987, 111.265503317017, None, 113.428526840013, 96.5579473749817, None, None, 112.642885571999]"
CN1CCCCC1,"[None, None, None, None, None, None, None, 88.9926988710345, None, None, None, None, 97.583924590031, None, None, None, None, None, None, None]"
Nc1ccc2[nH]ccc2c1,"[103.93180563402, None, None, None, None, None, None, None, None, None, None, 89.098120383018, None, 111.883599682026, 111.724839905034, 91.6633771750333, 116.997798032026, 118.016872648021, 112.338543707018]"
CCc1ccnc(CC)c1,"[79.5932415600098, 100.75472756698, None, None, None, None, 97.761509636975, 80.102151359009, None, None, 100.302293578016, None, None, 87.2388112160039, None, 111.968940906024, 105.470457702023, 87.1082893440124, None, 100.278448236005, None, None, 111.206517471023]"
N#Cc1cccc(C#N)c1,"[None, None, None, None, None, None, None, None, None, None, 113.432919403002, 112.523658862015, None, 114.921370751025]"
C=CCC[C@H](C)O,"[None, 98.3024223949647, 75.3964613680117, None, None, None, 109.505968081, None, 105.210041467003, 82.5864594900146, None, 97.4057120340172, None, None, 100.730882225004, None, None, 103.846464410021]"
CC1OCCCO1,"[None, None, None, None, None, None, None, 102.959794193013, None, None, 94.022183505999, None, None, 100.141023764995, None, None, None]"
COCCC(C)C,"[84.5373849710114, 84.5681329120052, 85.340596490981, 86.3527685079938, 86.940116932009, None, 95.2012729170184, None, None, 92.8951773419552, None, None, None, 94.1583529590119, None, None, None, None, None, None]"
CCCC(=O)CC(C)C,"[89.2851180649026, 82.7471017940014, 83.4423817659938, None, 84.4156482249978, 81.2310400500124, 88.1982724770071, None, None, None, None, 97.3988094350346, None, 90.1705332640213, None, 90.3631785270343, None, 94.8417102600344, None, None, None, None, None, None]"
C=C/C=C/C(=O)O,"[None, 116.978345253004, None, None, None, None, 110.793616549031, None, 108.134233407004, 109.797759766013, 112.272027753008, 113.028803606988]"
C[C@H](O)CCCO,"[None, None, None, 91.0816763320038, 86.8190076949937, 97.1584734879994, 101.264264875013, None, None, None, 103.838306793006, 96.6941168279946, None, 96.4694686059198, None, 92.2789635040129, None, 103.955650975995]"
CC(C)C/C=N/O,"[88.2911438089866, None, 72.8588149719981, 100.348101735008, None, 62.6611662129911, None, None, None, 95.5583255380443, None, None, None, 84.3227768930182, None, None, 82.3925592090405]"
CC(CC(=O)O)CC(=O)O,"[86.4199119709669, 82.0850797989964, None, None, None, None, None, None, None, 99.1621097249701, None, None, 92.9980888179807, None, None, None, None, None, None]"
CCOC(=O)NC(N)=O,"[None, None, 102.427039052038, None, None, None, 107.427658273004, None, 101.676538288042, None, None, 96.6608588510429, None, 118.094056255005, None, None]"
C#CCOC(C)=O,"[None, 120.369403889003, 79.7350585939728, 100.861404096996, 95.6819448110176, None, 132.009695839006, 86.1092950160021, None, 97.3216258280155, None, None]"
CCOCC(=O)O,"[89.3039433349978, 87.2394387249667, 79.3642007749817, 88.9933263799973, None, 109.686690673008, None, None, None, 94.947131772018, None, 84.5530726960075, None, None]"
C#CCOC,"[None, 117.897645937983, 71.3182803769996, 84.6421789739966, None, 81.2348051039851, None, 95.7578733999864, None, None]"
CCC[C@H](C)CC(C)=O,"[None, 87.1653926629753, None, None, None, 83.3965736090025, 84.4721240350335, None, 100.100235680027, None, None, 96.5704975550214, None, 97.2042816450264, None, None, 99.8360543910164, None, None, 89.4827834000099, None, 95.1203242560087, None, None]"
CCOCC(C)C,"[87.3781182140446, 85.5031213219987, 86.420539480001, 84.3359545820206, 89.1489486119967, None, 101.26551989301, None, None, 93.6281078540309, None, 94.1188198920048, None, 96.214699952028, None, None, None, None, None, None]"
CC(=O)OC[C@H](C)O,"[95.124716819069, None, 100.256485421025, 95.7666585260177, None, None, None, 97.2563648920732, None, None, 97.863166095075, None, None, 101.458792665057, None, None, 105.967444830052]"
CCCCC=C(C)C,"[89.1828340980182, 87.8769878689978, 72.7734737479996, 98.7259909700011, None, 98.1882157569677, None, 99.5712455930429, None, None, 97.0273241070451, None, 97.2105567350105, None, 86.0597218050202, None, 106.328890014032, 87.1817078970411, None, None, None, None, None]"
C#CCCC,"[None, 124.795224865993, 78.0778073249836, 90.6148096360054, 131.554124304997, 88.3275393310017, None, 98.3011673770036, None, 100.286605853002, None, None]"
CC(C)CCCCO,"[87.2551264500341, None, 85.7409472330047, 86.2768399190071, 87.0053778680226, 85.545791933998, 94.7444463649947, None, None, None, 94.9132462859965, None, None, None, 96.9294327030426, None, 94.8097073009369, None, 95.9417335369324, None, 93.1173155280364, None, 103.426033380013]"
CC(C)CC[C@H](C)O,"[87.2582639949905, None, 84.4689864900058, 88.332559402989, None, None, None, None, None, None, 94.9188938670179, None, None, None, 95.8545097860099, None, 96.3332991530139, None, None, 100.774180345931, None, None, 103.670134381038]"
NCCCCC(=O)O,"[85.9812831800043, 81.1456988259425, 88.2139602020031, 85.18560176798, 95.1447971070183, None, 110.649289479003, 97.0041062739967, None, 90.9323291900242, None, 97.0223040350221, None, 93.451150316014, None, 89.5850673670014, None, 111.63134106402]"
CCNC=O,"[83.7818641350285, None, 99.7551057300246, None, 100.985023370005, None, None, 93.1957541530167, None, 108.358254120027, 93.744197019041]"
CCCNO,"[89.7852427379954, 84.0171800099872, 70.7422271150094, 65.0513479940025, 100.765395219989, None, None, 97.6002398239898, None, 93.7956527570003, None, 79.7632964989907, 72.2495037330027]"
CCCNC(N)=O,"[90.2320291459731, 83.0834466179726, None, 96.6853317020168, 99.5963459530152, None, 99.5354775800262, None, None, 98.1612328700002, None, 93.0351118489943, None, 102.603996590019, 107.176027163997, None]"
CCCNC(=O)O,"[None, None, None, 106.681550071997, None, 112.073107400011, 99.9289257230316, None, None, 97.6786784490057, None, 93.015031561045, None, None, None]"
CCOC#N,"[None, 68.472527061997, None, None, 102.241296388008, None, None, None, None]"
C=CCCN,"[None, 99.404955707999, 67.7665794369958, 86.9426269680027, 109.564953927012, None, 105.816842670005, 84.2851263530063, None, 90.4924453810112, None, 98.409726433997, None]"
NC(=O)/C=C/C(N)=O,"[None, None, 98.5640936480175, None, None, None, None, 115.403297663021, None, None, None, None, None]"
C/C=C/C#N,"[105.346210919998, None, None, None, 84.9396182399947, None, None, 107.250700735005, 105.87206346199]"
C=CCCO,"[None, 101.259244803008, 74.0906151389914, 97.0166564540007, 109.741283955995, None, 105.972464902004, 86.1011373990049, None, 93.4480127710041, None, 104.187201796999]"
CC#CCC,"[125.774138906001, None, 123.548991991983, 78.6720583479992, 90.1598656109948, None, None, 87.295287026004, None, 101.78823489001, None, None]"
C=C(C)CCC(=C)C,"[None, 98.4549070820078, 96.0113870360062, 63.8019775750001, None, None, None, 110.62858168202, None, 88.21521522, None, None, 85.2383125240253, None, None, None, None, None, None, None, None]"
O=CN1CCCCC1,"[None, None, None, None, None, None, None, None, 92.8305439150114, 92.1158111640324, None, 101.11240769704, None, 100.369437041025, None, None, None, None, None]"
CCCNC,"[89.2788429750255, 80.3531549589817, 82.914019188008, 83.1361573740001, 100.102745716003, None, None, 97.1703961590049, None, 90.2175964389917, None, 92.8757245630043, 91.3169922069982, None, None]"
CC(C)CCNC(N)=O,"[86.8164976590357, None, 86.7229988180221, 83.2171060349919, None, 96.2103073890034, 99.6157987320374, None, None, None, None, 94.2016510800453, None, None, None, 97.8368107170345, None, 91.187097844023, None, 102.132109822034, 107.23375799203, None]"
CCCCOC,"[88.9318304980098, 88.3658173799764, 85.6844714230046, 85.4573131649717, 85.6254855769752, 100.213187299992, None, None, 96.8001658490122, None, 98.2685369090146, None, 93.4831532750045, None, 95.1830751560287, None, None]"
COCC(C)(C)C(=O)O,"[86.0666244040028, 86.3728487960144, 74.4470402510189, 79.445149436027, None, 91.106149183049, None, 109.995425101013, None, None, None, 94.3095826280225, None, None, None, None, None, None, None, 112.135230791032]"
CCCCOCC,"[88.8992000299852, 88.3225192589787, 85.5181815379964, 85.5683822579767, 86.8855236489685, 87.2733242110238, 100.188714448946, None, None, 96.7531026739527, None, 98.2246112790185, None, 93.3896544340266, None, 93.5446491569919, None, 101.256734766996, None, None]"
CCCC/C=N\O,"[89.5361216650179, 88.3965653210058, 74.7915426920409, 99.617681258997, None, 62.3367440600255, 100.051917487042, None, None, 97.3925343450505, None, 97.4534027180395, None, 83.9293287500485, None, 104.344706556047, 81.2140973070196]"
C/C=C/C=C/CC,"[102.301537252034, None, 115.75470270299, None, 100.141023764995, 70.1448385470373, 81.4249403310223, None, None, 106.986519446012, 107.881974789034, 107.683681945035, 107.115158791008, 77.9962311550112, None, 100.422147796999, None, None]"
CCCCCCC(C)(C)O,"[89.1608712830023, 87.5073850679679, 87.6837150969864, 86.3276681479501, 88.0137848309735, 83.4812873240026, 85.3544016889819, None, 96.4198953950093, 100.039994816037, None, None, 97.0260690890126, None, 96.9871635310038, None, 97.173533703997, None, 94.7977846300383, None, 97.17855377602, None, None, None, None, None, None, None, 104.086172848022]"
O=CNNC=O,"[None, 79.5687687090002, None, None, None, 95.9147506500362, 95.025570397034, None, None]"
CCCCCC#N,"[88.575405386018, 88.0081372499877, 89.7463371800223, 83.0495611319868, None, None, 100.258995457019, None, None, 96.2153274610264, None, 97.4992108749595, None, 98.5276981260024, None, 91.9093607030186, None]"
CCCOCC,"[90.2069287860008, 85.4290752600073, 85.8444862180286, 86.5780442389957, 87.3392126560358, 99.9533985740055, None, None, 98.089069335004, None, 93.6902312450524, None, 93.5935948590467, None, 101.30379794202, None, None]"
CCCCCCC[C@H](C)O,"[89.196639296019, 87.4810296899988, 87.7201106190015, 87.6002563999831, 86.5774167299973, 88.5302247379894, None, None, None, 100.159849035019, None, None, 97.0599545750341, None, 97.3153507380313, None, 96.9413553740125, None, 97.2293820050344, None, 95.9668338970117, None, 97.6824435030319, None, None, 100.786103017043, None, None, 103.68770463303]"
C#C/C=C/C#C,"[None, 139.316410634999, None, None, None, None, None, None, None]"
CC(=O)OCOC(C)=O,"[96.3433392969885, None, 95.6066437309937, 92.5462823380157, None, None, None, None, 97.2488347840209, None, None, 96.5529273030301, None, None, None, None]"
CCOCCC(C)C,"[87.3272899849946, 85.8331910559858, 84.7149700180268, 85.2100746189896, 86.3452384000128, 86.9288217699305, None, 101.286855199027, None, None, 93.5885747870237, None, 92.8286613880161, None, 98.0602039210412, None, 94.1012496400134, None, None, None, None, None, None]"
C1=CCC=CC1,"[None, None, None, None, None, None, 108.353234048004, None, 75.1285150249927, None, None, None, None, None]"
CCOCCOC(N)=O,"[87.8110994239858, None, 85.5909725819553, None, 93.1035103299999, 99.2487059670012, 107.464053795019, None, 101.337055919008, None, None, 93.9010742690195, None, 94.8693206560004, None, 98.976367061011, None, 113.420369223034, None]"
N#CCCCO,"[None, None, 84.7049298740165, 88.968226020025, 96.765025344994, 92.6686465929921, None, 100.279075745004, None, 94.3735885460036, None, 104.22861739102]"
C1=CCCCCC1,"[None, None, None, None, None, None, None, 104.445107996008, None, 82.5958721250265, None, 96.2981586490313, None, 96.1544590880017, None, None, None, None, None]"
C[C@H](N)CCCC(=O)O,"[None, None, None, 88.5233221390425, 84.4445136389962, 95.2916342130043, None, 110.589676124011, 100.120943477046, None, None, None, 97.9290545400513, None, 97.0254415800499, None, 92.8970598690218, None, 89.4168949550336, None, 111.033324987032]"
CCOOCC,"[88.2622783950595, 68.3181598480478, 36.1740113230553, None, None, 101.513385948062, None, None, 94.3924138160631, None, None, None, None, None, None]"
CCCCCOC,"[89.3553990729748, 87.2438312880269, 88.6513339750046, 85.6047777799918, 85.5244566280162, 84.2173553810347, 100.142278783028, None, None, 97.1729061950343, None, 97.0580720480388, None, 98.2371614590225, None, 93.51766627006, None, None, None, None]"
CCCCCC(N)=O,"[88.0621030240298, 87.5255828289933, 88.0564554430084, None, 87.0311057369933, 101.432437287017, None, None, None, None, None, None, 97.2714251080352, None, 98.0853042810135, None, 92.3643047280471, None, None, None]"
C#CCCCCC,"[None, 124.685410790985, 78.1863663819948, 89.1150631260109, 87.6435545209808, 89.082432658022, 131.515846256004, 88.1932524050197, None, 98.494440149015, None, 97.3762191110203, None, 96.932570247999, None, 100.156711490027, None, None]"
C#CCOCC,"[None, 117.894508393009, 71.592501809985, 86.0653693859703, 88.0112747949798, None, 81.2975560040229, None, 93.9895530380101, None, 100.200009611025, None, None]"
C=C(C#N)C(=O)OCC,"[None, None, None, 97.3969269080037, None, 101.08793484603, 97.7031513000153, None, 113.05453147603, None, 96.0440175040308, None, 101.749956841035, None, None]"
COCCOC=O,"[85.3725994500072, 85.5696372759735, 85.5426543889703, 95.4491389719633, 100.656836163013, None, 96.3151013919885, None, None, 93.1085304020229, None, 99.5637154849906, None, 98.8991834539919]"
COCOCOC,"[86.861678306993, 89.1150631260109, 88.4411184600003, None, None, None, 96.0320948330253, None, None, 97.9880403860094, None, None, None, None, None, None]"
CC(C)COCC(C)C,"[89.1784415349936, None, 84.4463961660272, 86.2140890189872, None, None, None, None, None, None, None, 96.2830984329979, None, None, None, 94.2380466020248, None, None, None, None, None, None, None, None, None, None]"
CCCCCOC(C)=O,"[89.4313276619615, 87.4785196539694, 88.8276640039875, 88.3030664799565, 94.1677655939882, 100.663111252997, 94.691108099951, None, 100.211932281995, None, None, 97.1634935599867, None, 97.2544823650067, None, 98.1442901270073, None, 96.1011208229937, None, 97.3090756480115, None, None]"
C/C=C/CCC(=O)O,"[101.685323413984, None, 99.9797539520103, 71.4431546680053, 95.2652788349995, None, None, 86.90748646402, None, None, 107.134611569995, 106.800776782017, 84.8254116019976, None, 92.5594600270181, None, 113.436684456992]"
CC(=O)OCCCC(C)C,"[94.6835779920057, None, 101.783214817987, 94.2876198129709, 87.5958638369942, 88.6657666820038, 85.647448391991, 87.4854222529877, None, 97.2651500180154, None, None, 95.9498911539831, None, 97.2902503779877, None, 97.4075945610124, None, 95.1717799939858, None, None, None, None, None, None]"
O=COCCO,"[None, 101.124957877079, 96.8001658490836, 87.5067575590408, 96.9306877210394, 98.63374714702, 98.0589489030801, None, None, None, 105.307932871077]"
C#CCCCCCC,"[None, 124.709883641959, 78.2340570659814, 89.0159167039759, 87.9096183369868, 87.3749806689812, 89.2794704840239, 131.510826184017, 88.2032925489944, None, 98.4982052030055, None, 97.2883678509924, None, 97.1490608529874, None, 97.0775248269897, None, 99.9797539520103, None, None]"
O=COCCOC=O,"[None, 102.212430974009, 95.680062283951, 88.5659927509704, None, None, None, 99.4256635050181, 97.6234576570025, None, None, None, None]"
CCCCCC/C=N/O,"[89.2731953940397, 87.4929523610043, 88.0853208570069, 88.3062040249843, 74.3610715180219, 99.9395933760047, None, 62.5852376240045, 100.106510770047, None, None, 96.8208736460313, None, 97.2500898020534, None, 97.4421075560323, None, 97.5663543380396, None, 83.75299872103, None, 103.289863927035, 82.4402498930271]"
CCCCCCOC=O,"[None, 87.7577611589065, 87.8926755939939, 88.8377041479978, 88.7304001089833, 95.7139477700081, 102.406958764053, None, 100.182439359034, None, None, 97.1132928400421, None, 97.4138696509966, None, 97.3034280670257, None, 98.0947169160254, None, 96.2636456540471, None, 98.0840492630524]"
CCCCCCCOC,"[89.2405649260151, 87.5406430449909, 87.8970681569828, 87.393805939005, 88.582935493999, 85.659998571995, 85.5326142450313, 85.6148179240378, 100.122198495043, None, None, 97.1201954390247, None, 97.3373135530472, None, 97.0254415800142, None, 97.0398742870134, None, 98.2829696160139, None, 93.5465316840228, None, 95.2508461280359, None, None]"
CCCCCCC#N,"[89.3779893969892, 86.8641883429867, 88.2704360120032, 89.6434257040324, 83.0934867620186, None, None, 99.8956677460085, None, None, 97.1440407810001, None, 96.3452218240194, None, 97.4439900829562, None, 98.5709962470357, None, None, None]"
OCC1C[C@@H]2CC[C@H](C1)N2,"[95.5796608439905, None, None, None, None, None, None, None, None, None, None, 103.823874086007, 93.8044378830137, None, None, 97.9673325889904, None, None, 96.7512201469931, None, 96.8202461369972, None, None, 97.9723526610134, None, 93.3269035340066]"
OCCCCCCCCO,"[94.8090797920455, 85.5752848570306, 87.8656927070263, 86.468857672986, 88.0495528440258, None, None, None, None, None, 87.5801761120338, None, 97.3009180310321, None, 92.2601382340247, None, 92.2607657430231, None, None, None, None, None, None, None, None, None, None]"
CCOCCOCC,"[87.5877062200148, 85.0029966489773, 85.6625086080244, 82.4427599290207, None, None, None, 101.289365235021, None, None, 93.7812200500367, None, 94.8429652780313, None, None, None, None, None, None, None, None]"
OCCCCCCCO,"[98.1210722939946, 88.8082112250009, 91.1186993629817, 89.927059771994, None, None, None, None, 102.564463523012, 92.502984217018, None, 97.0599545749984, None, 95.6681396130168, None, 95.7365380940224, None, None, None, None, None, None, None, None]"
CC(C)(C)C=O,"[74.9057493300379, None, None, 81.0164319720192, None, 100.292880943004, None, None, None, None, None, None, None, None, 88.1424241760411]"
CC(C)(C)C#N,"[79.3365903790157, None, None, None, None, 102.089439209999, None, None, None, None, None, None, None, None]"
O=CC(O)O,"[None, 79.9088785870333, 79.35918070303, None, None, 70.8507861720385, None, None]"
C[C@@H]1CCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, 110.836914670029, None, 100.784847999046, None, None, None, 95.4836519670188, None, 95.000470037026, None, 95.8388220610139, None, None, 111.049640221027]"
CC(=O)C#N,"[None, None, None, None, 94.1840808280005, None, None]"
CNC(=O)N(C)C,"[None, 92.6648815390729, None, 89.8166181880588, 84.2801062810546, None, 93.1819489550159, None, None, None, 90.5878267490735, None, None, None, None, None]"
CN(C)C(=O)N(C)C,"[None, None, 85.1397936110243, None, None, None, None, 91.6320017250411, None, None, None, None, None, None, None, None, None, None, None]"
N[C@H](O)CC(=O)O,"[None, None, None, 99.0027224390158, None, 113.533320842998, 106.491414845014, None, None, 111.614398321027, 97.4791305870458, None, 112.647278135024]"
Oc1cc(O)c(O)c(O)c1,"[112.363644067026, None, None, 114.371045358023, None, 115.261480629058, None, None, None, None, 83.3965736090381, 115.08264056401, 79.9509216900341, 69.3604522970202, None, None]"
O=C(O)c1ccc[nH]1,"[None, 112.133348264037, 119.25055534201, None, None, None, None, None, 113.882215847045, 120.02992152004, 119.360996926016, 119.18215686104, 100.397047437027]"
NC(=O)[C@H](O)[C@H](O)C(=O)O,"[105.375703843048, None, None, None, None, None, None, None, 109.724341212984, 116.24980730406, None, None, 112.450240309022, None, 106.544125601023, None]"
Cc1ccc(O)c(C)c1O,"[104.367296879955, None, None, None, 112.638493008974, None, 105.322365577969, None, 113.237136594997, None, 89.7337870000183, None, None, 111.139374008014, 112.400039589041, 86.1343953760101, 91.1563499030293, None, None, 85.3732269590057]"
CCN(CC)C(N)=O,"[81.2297850320513, 86.2209916180055, None, None, 90.0638567340053, 97.2224794060161, None, 100.735274788029, None, None, 90.087074567018, None, None, None, None, None, None, 106.667744874032, None]"
NCc1cnc(N)nc1N,"[78.9230619480254, 101.95138722999, None, None, None, 112.094442706028, None, None, 113.089671980012, None, 100.808693341022, None, 84.8806323940009, None, 105.066341906009, 105.648042749003, None, 104.057307434024, None]"
CC(=O)OC(C)(C)C#N,"[95.3581501670147, None, 99.4764917339611, 79.7306660310195, 81.1475813530091, None, None, None, 97.3266459000385, None, None, None, None, None, None, None, None]"
O=C(O)C1=CCCCC1,"[None, None, 106.892393096036, None, None, None, None, None, None, 112.431415039034, 108.583529851046, 80.3851579180436, None, 98.0714990830127, None, 97.3429611340329, None, 85.0914754180393, None]"
Nc1ccc(N)c(O)c1,"[105.880848588021, None, None, None, 106.574246033019, None, 115.282815934933, None, None, 87.4314564790169, None, 112.564446947019, 110.877075245999, 79.7036831440163, None, 75.4692524120063, 114.575613292006]"
CC[C@H](CC(=O)O)C(=O)O,"[89.8323059130549, None, None, 95.3462274960448, None, 112.765249827011, None, None, 111.893639826, 99.6766671050264, None, None, 96.9532780450537, None, None, 93.755492181066, None, 114.973453998072, 115.82561122006]"
O=C/C(O)=C/O,"[None, None, 117.893880884011, None, None, 92.4546660239973, 84.8505119620056, 113.806914767021, 79.3974587520047]"
C[C@@H]1CC[C@@H]1C(=O)O,"[None, None, None, None, None, None, 111.291858695021, None, 99.12822423902, None, None, None, 99.1420294370208, None, 99.8994328000347, None, None, 111.194594800017]"
CCCC[C@H](O)C(=O)O,"[89.3441039110034, 89.6572309019619, 92.6661365569984, None, None, None, None, 113.572226401007, 100.14541632802, None, None, 97.1063902410238, None, 99.0133900920246, None, 101.256734766996, None, None, 107.509234443012, None]"
C1=CC2=NCCN2N1,"[None, None, None, None, None, None, None, None, None, 114.657189462014, 119.440690569029, 83.5509408230408, None, 94.0102608350291, None, 63.5773293530323]"
CC(=O)CC[C@H](N)C(N)=O,"[87.3172498410199, None, 85.5087689029488, 86.1908711860102, None, None, None, 103.801283761993, None, 95.3763479280044, None, None, 89.7852427379954, None, 98.1900982839987, None, None, 105.337425794002, None, 115.174256877993, None]"
Cc1cc(C(=O)O)c(C)o1,"[None, None, None, 116.761227139017, None, 110.309179601006, None, 113.860880540991, None, None, None, None, None, 118.915465536, 112.521148826021, 84.8410993270294, None, None]"
CCCCC[C@H](O)C(=O)O,"[89.2819805199819, 87.6504571199634, 89.9370999159687, 92.5807953329999, None, None, None, None, 113.562813765995, 100.113413368994, None, None, 96.7694179080185, None, 97.3473536970219, None, 98.943109083988, None, 101.270539964997, None, None, 107.556925126999, None]"
NNCc1cccc(O)c1,"[67.9611072270576, 56.7682291940308, 94.1884733910072, None, None, None, None, 113.250314283999, None, None, 80.2433408840449, None, 78.207701688048, 80.4435162550389, None, 112.046752022042, 110.888370408041, 112.440200165047, 107.755845480032, 112.340426234049]"
C=Cc1ccc(OC)cc1,"[None, 115.346194344022, None, None, None, 102.196743249013, 65.8702472390217, None, None, None, 108.993293228011, None, 101.70979626503, 110.002327700031, 113.22019385204, 96.5297094700174, None, None, None, None]"
CCC(=O)O[C@@H]1CCCO1,"[86.7173512370364, 92.607150710969, None, 99.3811103660236, None, None, None, None, None, None, 100.522549237031, None, None, 91.8472373120328, None, None, 97.7577445829845, None, 96.9388453380188, None, 95.7114377340145, None]"
CC(C)(C)/C=N/O,"[71.5611263599928, None, None, 96.5604574110111, None, 61.9752988760106, 101.052166833014, None, None, None, None, None, None, None, None, 103.445486159035, 82.11018015904]"
CCN1C(=O)C[C@H](O)C1=O,"[86.2768399189715, 115.424005460004, None, None, None, None, None, None, None, None, 102.088811701, None, None, 94.8128448459646, None, 96.2310151860224, None, None, 107.284586221009]"
CCC(=O)OC(C)C,"[86.7374315249857, 92.8167387169749, None, 102.505477676983, 95.9254183030093, 88.8295465309827, None, 100.499331404018, None, None, 91.9187733379948, None, 97.0618371019936, None, None, None, None, None, None]"
C=CC1=CC=C(C)NN1,"[None, 110.867035101988, None, None, None, 96.225367605001, None, None, None, 110.51939511601, None, None, 111.104861012994, 112.314698365007, None, None, None, None, 59.5537416449893]"
CCNNCC(=O)O,"[82.7031761639696, 63.8860637809662, 63.2955778119589, 59.8687511629787, 85.3675793780199, None, 110.542612948987, 99.9220231240133, None, None, 90.2006536960166, None, 75.2220138660241, 76.4870720100048, 77.3618195560078, None, None]"
C/C=C/c1ccccc1,"[101.070364594003, None, 114.909448079984, None, None, None, None, None, None, 82.7232564519903, None, None, 105.535091129003, 102.771541492989, 109.918241493994, 110.791106513002, 111.353982086007, None, None]"
CCCC(=O)OC(C)C,"[89.6302480149943, 85.0381371529956, 93.090960149996, None, 102.52053789298, 94.3158577180067, 88.9694810380218, None, 100.368809532027, None, None, 97.828025591021, None, 92.6096607469983, None, 97.092585043023, None, None, None, None, None, None]"
O=CCCCCCCC=O,"[None, 84.6076659790124, 82.2275243419934, 87.7332883079683, 88.1618769549919, None, None, None, None, 88.5339897920155, 88.2007825130007, None, 97.3348035170179, None, 95.7911313769916, None, None, None, None, None, None, None, None]"
O=C(O)CC(O)CC(=O)O,"[None, None, None, 85.7666751019754, 99.2643936919972, None, None, None, None, None, None, None, 93.4241674289751, 108.026301858991, None, None, None]"
CC(=O)NC(=O)NC(C)=O,"[92.285238593997, None, None, 105.755974297016, None, None, None, None, None, 96.5893228250452, None, None, 116.453747729044, None, None, None, None]"
CCOC(=O)C=C(C)C,"[89.346613946997, 93.902956795979, 98.0959719340223, None, 105.841943030013, None, None, None, 101.424279670037, None, None, 95.4215285759973, None, None, 86.2329142890467, None, None, None, None, None]"
O=CCC(=O)C=O,"[None, 74.3372261760108, None, None, None, None, 88.9450081870122, 88.7511079060024, None, None]"
O=C[C@H](O)C(O)(CO)CO,"[None, None, None, None, 98.2202187159939, 83.8282998009469, None, None, None, 89.6635059919817, None, 106.935691216962, 109.639627497984, None, None, None, None, None, None]"
O[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 108.336291305064, None, 93.3356886600558, None, None, None, None, None, None, None]"
CC(=O)N(C(C)=O)C(C)=O,"[None, None, 93.9832779479903, None, None, None, None, None, None, 95.2527286549955, None, None, None, None, None, None, None, None]"
Oc1ccc(O)c(O)c1O,"[113.458019762974, None, None, None, None, None, 116.489515742025, None, None, None, 75.2126012310122, 112.524286371049, None, None, 74.2355697180535, None]"
C1CC2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 85.02621448199, None, None, None, None, None, None, None, None]"
CC(C)c1ccccc1N,"[75.9342365810094, None, 98.4279241950046, None, None, None, None, None, 104.790237946028, None, None, None, None, 88.1041461270307, None, None, None, 109.033453804016, 111.789473332014, 110.915353295009, 111.329509235033, None, None]"
CCCc1ccccc1O,"[88.416018100028, 77.7364424289893, 102.415116380997, None, None, None, None, None, 113.036961224003, None, 100.107765788044, None, None, 95.8457246600321, None, 88.2811036650476, None, 110.836914670029, 111.907445024037, 111.234755376023, 111.569845182033, 86.5529438790234]"
O=C1C=CC(=O)C(CO)=C1,"[None, None, None, None, None, None, 102.115794588003, 79.5361382410113, None, None, 111.924387766994, 111.881717154995, 73.3677247709974, None, 103.412228182012, 111.971450942018]"
Cc1cc(=O)c(O)co1,"[116.188938931035, None, None, None, None, 119.497793888028, None, None, None, 91.3822531430296, None, None, 115.409572753041, 92.7383000919946, 114.481486941994]"
OC[C@@H]1CC2CCN1CC2,"[98.0564388669794, None, None, None, None, None, None, None, None, None, None, 105.851983174023, 91.4393564619925, None, None, 97.5569417029921, None, 100.015521964991, None, None, None, None, None, None, None, None]"
CCCOC(=O)C(C)C,"[90.3380781669907, 88.1148137799681, 94.1960034989882, 101.17453108799, None, 90.9404868070036, 81.6451959899656, None, 99.6013660250025, None, None, 97.9503898459975, None, 96.2159549699891, None, 87.9654666380241, None, None, None, None, None, None]"
Cn1cncc1CCN,"[81.0126669179931, None, None, None, None, None, 70.0337694539967, 88.1411691580086, None, 95.2012729170184, None, None, 115.105858397023, 114.994789304018, 87.3630579980113, None, 91.4324538630099, None, 99.0868086450175, None]"
CC(C)c1ccccn1,"[77.5726625800105, None, 96.3063162660107, None, None, None, None, None, None, None, None, None, 85.345616563004, None, None, None, 111.721074851008, 110.161087477023, 112.480360741017, 105.504970697007]"
CCN(N)c1ccccc1,"[81.7606576459951, 60.5263805949948, 58.3018611900467, 80.614198703036, None, None, None, None, None, None, 100.616048078009, None, None, 90.6731679730364, None, 78.5967572680288, None, 109.392388952037, 110.446604072015, 112.27140024401, None, None]"
CCCC1CCC(O)CC1,"[88.2936538450159, 87.0969941819696, 86.6244799050212, None, None, None, 96.8114610109837, None, None, None, None, None, None, 96.2247400960026, None, 97.2425596940011, None, 95.4453739180085, None, None, None, None, 92.4427433530274, 103.494431861018, None, None, None, None]"
CCOC(CN)OCC,"[None, None, 88.2095676389785, 80.6286314099996, None, None, None, None, None, None, None, None, None, 94.8887734350226, 89.285745574008, None, 102.538108145043, None, None, None, None, None, None]"
NOCC(=O)O,"[56.4343944060175, 49.7934666590195, None, None, 110.62858168202, 83.160002716029, None, 85.1968969300228, None, 112.365526594022]"
CCC/C=C(/C=O)CC,"[89.9791430189695, 70.1724489429676, 101.452517574966, None, 96.5428871589484, None, 102.300909742964, 78.0922400320185, 100.196244556999, None, None, 97.0649746469857, None, 79.1941458360187, None, 106.468197012001, None, 89.1520861569888, None, 100.386379784018, None, None]"
NCCCCCCCN,"[86.4858004160503, 80.9737613600199, 87.7715663570143, 87.6052764720418, None, None, None, None, 98.588566499027, None, 90.3474908020383, None, 97.3875142730275, None, 96.4493883180418, None, 97.3172332650266, None, None, None, None, None, None, None, None, None]"
CC(C)=CCCCCCO,"[98.78121176204, None, None, 99.2725513090123, 73.4022377660529, 87.3724706330232, 88.3438545650319, 85.5206915740614, None, 87.2959145350381, None, None, None, None, None, 106.302534636062, 83.2108309450434, None, 93.514528725068, None, 92.8104636270621, None, 97.1151753670373, None, 93.7580022170597, None, 103.944983323058]"
N#CCCCCCC#N,"[None, None, 82.419542096008, 90.157355575019, None, None, None, None, 92.5061217620101, None, 97.5456465409849, None, 98.9255388319967, None, None, None, None, None]"
N#CC(=O)CCC(=O)C#N,"[None, None, None, None, 75.3418680850069, None, None, None, None, 91.2335335100128, None, None, None]"
Cc1cc(O)cc(C)c1O,"[103.603618427028, None, None, 111.830261417018, None, None, None, None, 112.840550906999, None, 90.2684246680239, None, None, 111.890502281008, 82.4408774020255, None, None, None, None, 78.9713801410104]"
c1ncc2c(n1)=NCON=2,"[None, None, None, None, None, None, None, None, None, None, None, 106.177660345021, 104.118175807013, 49.3322475440068, None]"
CN(C)C(=N)N=C(N)N,"[80.2653036990252, None, 89.3252786409796, None, 96.6545837610231, None, 101.655202982025, None, 90.00549839701, None, None, None, None, None, 92.8110911359892, 100.978748280021, None, None, None]"
C1OC2OCC1O2,"[None, None, None, None, None, None, None, None, None, None, 109.741283956013, None, None, 109.706770961028]"
C1CC2CCOC(O1)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7325236940248, None, None, None, None, 97.0329716880309]"
Nc1ccc(N=O)cc1,"[109.209783833035, None, None, None, 58.2409928169864, None, None, None, None, 90.9128764110376, None, 112.505461101025, 113.036961224039, None, None]"
C1CO[C@@H]2OC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, 98.7046556640193, None, 94.0297136140157, None, None, 94.909481232006, None, None, 96.8522490960234, None]"
C1=CC12CC2,"[None, None, None, None, None, None, 108.487520973986, None, 104.806553179987, None, None, None]"
C1CC2(C1)CNC2,"[None, None, None, None, None, None, None, None, None, None, 97.9290545400157, None, None, None, 92.0505502280188, None, 93.1606136490341, None, None]"
C=C[C@](C)(O)CC#N,"[None, None, None, None, None, None, None, 109.356620939021, None, 108.089052759011, 101.610022333996, None, None, 107.339807013012, 93.8835040169925, None]"
C1CCC2(CC1)CNC2,"[None, None, None, None, None, None, None, None, None, None, 97.5983572970302, None, 97.0078713280229, None, 97.4421075560323, None, None, None, None, None, 93.9845329660228, None, 93.002481381041, None, None]"
C=NNc1ccccc1,"[None, 54.4627611280017, None, None, None, None, None, None, None, None, None, 83.928073732016, 111.726722432029, 110.931668529003, 112.15405606102, None, None]"
C[C@H]1CCC[C@@H](C)N1C,"[None, None, None, None, None, None, None, 77.0248472230025, None, 99.3949155640244, None, None, None, 98.768661582036, None, 97.4678354250387, None, 98.7868593430258, None, None, 99.3886404740402, None, None, 91.7524834530223, None, None]"
N[C@@H]1CCCCNC1=O,"[None, None, None, None, None, None, None, None, None, 99.2863565070488, None, None, 97.637262855039, None, 97.231892041028, None, 98.3124625390464, None, 92.6404086880277, None, 107.810438763036]"
C1=NCc2cncnc21,"[None, None, None, None, None, None, None, None, None, None, 109.278182314005, 80.147332007002, None, 105.314207961025, 107.710664832003]"
CC[C@@H]1N[C@@H]1OC=O,"[86.5479238070361, None, None, None, None, None, None, None, 100.733392261034, None, None, 94.7645266530153, None, None, 95.7980339760098, None, 98.4298067220355]"
C[C@@H]1CCCCN1C,"[None, None, None, None, None, None, 84.2920289519175, None, 99.8335443550227, None, None, None, 98.7341485870162, None, 97.5914546980119, None, 98.7454437490233, None, 90.8181225519915, None, 91.7380507459161, None, None]"
N#CC(C#N)=CN,"[None, None, None, None, None, 121.030798375081, 111.695346982073, 97.5914546980833, None]"
COC=C(C#N)C#N,"[67.4992606029752, 108.500698663006, None, None, None, None, None, None, None, None, 109.330893070014]"
O=C(O)c1cccc(=O)o1,"[None, 112.346701323998, 103.132359168005, None, None, None, None, None, None, None, 113.858998014032, 116.599329817033, 110.61038392103, 114.807791621991]"
COc1cc(C)oc(=O)c1,"[72.1848703059875, 105.824372778021, None, None, 106.421133837013, None, None, None, None, None, 98.4517695370157, None, None, 117.057411387018, 88.869707106917, None, None, 115.193709657015]"
C/C=C(C)/C=C/C=C(C)C,"[101.433064796051, None, None, 113.652547553018, None, 115.462911018013, None, 98.5258155990428, None, None, None, None, 106.551028200042, 89.6559758840364, None, None, 108.060814854046, 104.950880250015, 95.6606095050358, 81.5102815550208, None, None, None, None, None]"
CN(C)CCc1cnc[nH]1,"[78.897334079019, None, 82.48543054102, 71.1055548260373, 113.026293570994, None, None, None, None, None, 90.7999247910374, None, None, None, None, None, 92.3599121650225, None, 84.9735037260161, None, 115.327996583033, 114.963413854026, 97.3824942010401]"
C/C(CN(C)C)=N\O,"[99.8529971339736, 89.7613973960199, 67.678100668023, 80.4686166149755, None, None, 63.4204521030003, 89.5028636880306, None, None, 82.6096773230274, None, 91.7656611420247, None, None, None, None, None, 82.551318986032]"
CC#Cc1ccccc1,"[124.733728984006, None, 138.459233340988, None, None, None, None, None, None, 87.8041968250033, None, None, None, None, 111.29625125801, None, None]"
C[C@@H]1CCNCCN1,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.6751627410224, None, 93.0922151680284, None, 92.7533603080279, 92.4822764200346, None, 87.2714416840285, None, 92.9428680260131]"
CC(C)=CC1CCNCC1,"[97.9629400260371, None, None, 98.1725280320073, None, None, None, None, None, None, 87.3561553990287, None, None, None, None, None, 106.470079539032, 85.0444122430154, None, None, None, None, 94.3760985820329, None, None, None, None]"
CCN(CC)C/C(C)=N/O,"[81.1017731959821, 77.9121449489738, None, None, 65.1002936960038, 89.5624770430227, 98.5998616610342, None, 63.3250707349914, 99.2123104450217, None, None, 90.6273598160094, None, None, None, None, None, None, 83.1279997570028, None, 89.4852934360036, None, None, 82.6517204260282]"
CC1(O)CCCC1,"[85.6844714230403, 94.7300136580311, None, None, None, None, None, 100.538236962098, None, None, 103.074628340079, None, None, None, None, None, None, None, None]"
CNCCc1cnc[nH]1,"[82.8738586118954, 86.4726227270122, 72.1754576710113, 113.96881208904, None, None, None, None, None, 92.9108650670226, None, None, 93.1681437570151, 92.1139286370372, None, 86.1431805020236, None, 115.338664236041, 114.93956851205, 97.5004658930277]"
NC(N)=NN=O,"[None, None, None, 42.6982223959914, None, None, None, None, None]"
C/C=C/C(C)C,"[101.238537006007, None, 97.7451944029805, 73.9996263339893, None, 86.8485006179728, None, None, 106.957654031996, 106.873567825994, 81.7273996689899, None, None, None, None, None, None]"
C=C1CC(=O)O1,"[None, None, None, None, None, None, 112.841805924996, None, 93.3702016549687, None]"
Cc1cc(C)oc(=O)c1,"[103.721590119016, None, None, 106.010115442016, None, None, None, None, None, 89.8197557330509, None, None, 115.231360197027, 87.5820586390291, None, None, 114.93329342203]"
CC1=C[C@H](O)CC(=O)O1,"[105.200628832027, None, None, None, None, None, None, None, None, 89.3415938750097, None, None, 112.297755622014, None, 104.100605555022, 91.3207572610066, None]"
CC1=CC=C[C@H](C)C(=O)N1,"[103.103493754007, None, None, None, None, None, None, None, None, None, 87.1220945420132, None, None, 111.820848782006, 108.094072830998, 110.171127620997, None, 102.270789311004, None, None, 92.5876979320181]"
C#CC(O)(CCC)CCC,"[None, 118.155552137028, 84.7206175990125, 72.733940681028, None, None, None, None, None, 131.658290799037, 105.814332634047, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCc1cncc(C)c1,"[89.4896859990282, None, 102.428294069999, None, None, None, None, 103.894782602971, None, None, 100.218834881013, None, None, 97.414497159995, None, 88.1424241760054, None, 105.646160222008, 105.843825557008, 89.9352173890091, None, None, 110.092061487019]"
C[C@H](O)[C@H](C)CO,"[None, None, None, None, None, 96.2460754019844, 101.139390584007, None, None, None, 104.748822352026, None, 99.1370093649978, None, None, 91.7198529849977, None, 103.821991559012]"
CC(=O)C(C)=C(C)C,"[79.0372685860224, None, 89.009014105029, None, None, None, None, 94.4545372070132, None, None, 85.9580653470272, None, None, 83.2654242280126, None, None, None, None, None]"
NC(=O)N(O)C=O,"[108.129213335016, None, 81.0710252550241, None, 85.4479005300311, None, 116.305655605026, None, 82.9046065530318, 96.8742119110393]"
CC(=O)[C@H](C)C(C)(C)O,"[86.9187816260272, None, None, None, None, 85.6185829780283, None, 97.3053105939853, 94.7507214550145, None, None, None, 98.9142436700252, None, None, None, None, None, None, None, None, 106.639506969032]"
CN(N=O)C(N)=O,"[None, 49.5876437070041, None, 77.0763029610152, None, None, None, None, None, None, None]"
CCC(CC)C(N)=O,"[None, 80.8921851900119, None, None, 85.104653107006, 100.132238639018, None, None, None, None, None, None, 89.9283147900265, None, None, None, None, None, None, None]"
C/C=C(\C#N)C(=O)OCC,"[108.343193903975, None, None, None, 100.024934600003, None, None, 98.4178840509943, None, 83.9525465830256, None, None, 109.534205986, 96.0182896350245, None, 101.677793306003, None, None]"
C=C(OC(C)=O)C(=O)OC,"[None, 104.155826346989, 78.0470593839899, 97.1019976780349, None, 103.808813870009, None, 101.109897660975, 94.9490142990489, 112.645395608028, None, 97.3216258280511, None, None, 98.4454944470672, None, None]"
CN(CCC#N)C(N)=O,"[88.443628495994, 87.8311797120421, 75.2408391360123, None, None, 89.9967132709965, 98.8740830940196, None, 90.3644335450312, None, None, None, None, 92.3166140440248, None, 108.281698021988, None]"
CC[C@H](C)C[C@H](N)CC,"[88.1380316130165, None, None, None, None, None, None, 89.5210614490203, 98.6500623810501, None, None, 95.8978079070433, None, None, None, None, None, 96.062842774019, None, None, 98.8458451890195, None, 97.8600285500473, None, 99.042255506023, None, None]"
C=CCNC(=O)[C@H](C)O,"[None, 92.5029842169823, 85.3368314370262, 101.19084632202, None, None, None, None, 109.435059564037, None, 107.525549677042, 77.9843084840413, None, 109.118167519016, None, 101.620689987041, None, None, 103.425405871014]"
CCN(C)C(=O)OC,"[None, None, None, 98.4197665779895, None, 98.2792045619877, 89.8216382599748, 100.791750597993, None, None, None, None, 92.044275137999, None, None, 97.9723526610134, None, None]"
CC(C)C[C@H](N)C(N)=O,"[87.1415473209998, None, 86.7656694300214, None, None, None, 102.613409225031, None, None, None, None, 94.7965296120058, None, None, None, 97.3875142730275, None, None, 99.2505884940321, None, 114.857364833008, None]"
CCCCC[C@H](O)C(N)=O,"[None, 88.1781921889864, 86.0716444759902, 88.2202352919516, None, None, None, 103.522669766018, None, 100.121570986009, None, None, 96.6577213060152, None, 97.9453697740101, None, 95.2608862720106, None, 97.4326949210204, None, None, 102.956656648021, 113.986382340996, None]"
CC(=O)CCC(C)=C(C)C,"[85.4736283990019, None, 83.6482047179735, 67.7822671620097, 94.1627455220008, 95.8231343359821, None, None, None, 95.0155302530236, None, None, 89.3334362579946, None, 84.7802309540047, None, 85.0770427110044, None, None, 85.1586188810125, None, None, None, None, None]"
CCC/C=C(/C=O)CCC,"[None, 70.1304058400024, 101.482638006997, None, 96.3954225440354, None, 102.809819541999, 76.6276340260066, 89.7519847610437, 100.128473585027, None, None, 97.0373642510198, None, 79.1972833810107, None, 106.475099611019, 89.9590627310202, 89.655348375038, None, 97.5657268290412, None, 98.7630140010146, None, None]"
C/C=C/CN(CC)CC,"[101.497698222959, None, 91.7606410700017, 63.0608894459807, 77.6366684979916, 80.661889386987, None, None, 86.7380590340198, None, None, 106.40419109402, 106.043373419003, 81.4161552050088, None, 90.4836602550155, None, 99.0736309560151, None, None, None, None, None, None, None]"
CC(C)OC=C(C#N)C#N,"[None, None, 70.9593452290141, 111.302526347994, None, None, None, None, None, None, None, None, 96.0082494910141, None, None, None, 108.425397583018]"
C=CC[C@H](O)CC,"[None, 101.638887747995, None, None, None, 90.7365463819834, 109.695475799021, None, 105.874573498037, 86.1149425970235, None, None, 105.661220438041, 98.6425322730335, None, 100.69260417603, None, None]"
CC(/C=N/N)=N\N,"[None, None, None, 66.5912550800205, None, None, 88.6952596050364, None, None, None, 84.7821134810356, None, None, None]"
O=CN(O)CC(=O)O,"[None, 81.3703470480174, None, 67.9240841960084, 84.4137656980382, None, 110.541357931026, 94.8260225350384, 76.0817011960295, 82.3385934350341, None, None]"
C#CC(=O)CCC,"[None, 114.719312853, None, None, 82.459702671978, 89.4746257830305, 131.224054571027, 89.1696564090158, None, 97.5619617750151, None, 100.232640079014, None, None]"
CC[C@H](C)NC(N)=O,"[89.7745750849866, None, None, None, 95.9329484109902, 98.9876622230182, None, 99.5517928140207, None, None, 97.4916807670142, None, None, 100.459798337011, None, None, 102.648549729014, 107.14276918701, None]"
C/C=C/C=C/C(=O)OC,"[103.444231140967, None, 118.756078249974, None, 107.720704976013, None, None, 93.6437955789556, 80.690127291987, None, None, 107.112648755015, 108.814453162998, None, 112.124563137988, None, None, None]"
C=CC(=O)OC(C)C,"[None, 103.730375245029, None, None, 95.9737364959943, 91.36970296299, None, 110.726473086022, None, 111.959528271012, 96.9507680090244, None, None, None, None, None, None]"
C#CC=C,"[None, 136.654517456996, None, 130.144739091006, 99.145166981995, 111.200242381003, None]"
CC(C)(C)CC(C)(C)O,"[80.8281792719951, None, None, 80.7704484439982, 79.6873679100218, 80.4152783499675, None, 91.724873056985, 98.5546810130056, None, None, None, None, None, None, None, None, 96.2002672449931, None, None, None, None, None, None, None, 102.590191392018]"
C/C=C/C(C)(C)C,"[100.277820727007, None, 96.1343787999811, 72.7891614729956, None, None, 87.0706388040362, None, None, 105.370683771025, 106.522162786007, 100.902192182, None, None, None, None, None, None, None, None]"
COOC,"[67.3693662399999, 35.9581482269939, None, 96.2291326590094, None, None, None, None, None]"
C=CC#CC(C)(C)O,"[None, 136.534035728997, None, 115.939817857986, 69.1107037150087, None, 79.7595314449823, 111.192084764024, None, None, None, None, None, None, None, None, None]"
CC[C@](C)(O)CC(C)=O,"[90.3230179510287, None, None, None, None, 85.7208669449484, 86.6389126119847, None, None, None, None, 99.153324599028, None, 101.524681109998, None, None, 106.39415095001, 92.7602629070105, None, 94.7846069410003, None, None]"
CCC(C)(C)OOC(C)=O,"[89.5417692460037, None, None, None, None, 41.0384610910442, 77.2589080799822, None, None, 99.6785496320217, None, None, 97.211811753043, None, None, None, None, None, None, None, 97.5851796080278, None, None]"
CC/C=C/C(C)(C)C,"[75.8495228660093, 98.2264938060138, None, 96.0678628460063, 72.8061042159885, None, None, 100.359396897015, None, None, 83.9337213130018, None, 105.473595247015, 106.392268423014, 100.887131966002, None, None, None, None, None, None, None, None]"
CC(C)NC(N)=O,"[None, None, None, 96.4167578500172, 99.5831682640485, None, None, None, None, None, None, None, None, 102.853117663032, 107.201755033039, None]"
C[C@H](NC(=O)CN)C(=O)O,"[None, None, None, None, 84.3321895278875, 86.0157961749171, None, None, 110.164852530871, 101.471342844918, None, None, None, 107.515509532925, 84.970366180917, None, 98.9217737779348, None, None]"
CN(C)/C=C/C=O,"[None, None, 104.251835223997, None, 104.317723669044, None, 90.2169689300468, None, None, None, None, None, 106.613779100026, 113.153050389031, None]"
CC(C)/C=C/C(C)C,"[74.1314032240311, None, 97.4860331860284, None, None, None, None, None, None, None, 81.7895230600292, None, None, None, 106.59809137503, None, None, None, None, None, None, None, None]"
CCC/C=C/C(C)C,"[89.5605945159918, 73.9676233749809, 99.5009645850063, None, 97.6171825670183, 73.9851936270079, None, 99.6722745420375, None, None, 97.2180868429559, None, 84.1771948050291, None, 106.02266562202, 106.715435558019, 81.6790814760227, None, None, None, None, None, None]"
O=CCCC(=O)O,"[None, 81.9533029090081, 76.7713335870005, 92.502984217018, None, 109.291987512006, 86.6727980980062, 88.4856715990305, None, 90.6712854460055, None, 112.175391367038]"
CC(C)(C)/C=C/C(C)(C)C,"[73.1349189320144, None, None, 94.9239139390053, None, None, None, None, None, 100.864541642024, None, None, None, None, None, None, None, None, 105.169880890997, None, None, None, None, None, None, None, None, None, None]"
C=COC=O,"[None, 106.634486897009, 78.202681616025, None, 113.227723960021, None, 111.90995506003, 99.1978777380225]"
CC/C=C/C(C)C,"[75.5702813610009, 99.1301067660152, None, 97.6215751300072, 73.9952337710182, None, 100.33304151901, None, None, 83.6224768490385, None, 106.429291454028, 106.706022923007, 81.6872390930378, None, None, None, None, None, None]"
CC(C)NCCC#N,"[82.3385934349984, None, None, 84.2920289520602, 74.7131040670249, None, None, None, None, None, 90.3430982390494, None, None, None, 93.2440723460374, 90.1109199090292, None, 92.086945750034, None]"
C=CCNC(C)=O,"[None, 92.911492576021, 83.2610316650237, 99.0171551459794, 89.0021115060107, None, 109.354738412025, None, 107.278311131024, 78.2955529480402, None, 107.231875465035, 97.4314399030236, None, None]"
C/C=C/CN(C)C,"[101.608139807001, None, 92.3034363550224, 65.9788062959973, 80.4930894660208, None, 86.8052024969216, None, None, 106.429291453956, 107.920880347007, 78.1010251579963, None, 91.5184225960069, None, None, None, None, None]"
CNCCC#N,"[None, 84.3698400680064, 75.4774100289857, None, None, 92.3774824170138, None, None, 92.8029335190098, 90.971234748033, None, 92.0643554260197, None]"
C=COCCCOC=C,"[None, 103.245310788005, 67.6642954699865, 89.660995955988, None, None, None, None, 115.742152523021, None, 108.579137288022, 96.1463014710223, None, 99.9810089700071, None, None, None, None, None, None]"
CCCCNCCC#N,"[88.2804761559779, 87.6887351689737, 81.6928866739878, None, 84.0730283110424, 75.5596137079922, None, None, 100.194989539002, None, None, 96.0477825580213, None, 97.4672079160046, None, 91.0490458640148, None, 92.7219848580001, 90.956802040998, None, 92.0561978090046, None]"
O=CNCCO,"[None, 99.7808335990131, None, 82.4151495330191, 98.0100032009896, 95.5294601240102, 109.051024056007, 92.9855386380124, None, 91.3584078010185, None, 103.848974446015]"
CC(C)C(=O)NCCO,"[82.0863348171359, None, 87.781606501096, None, 98.2515941661287, 100.261505493119, 82.7295315421171, 98.3852535831123, None, None, None, 89.1156906351164, None, None, None, 107.245053154144, 93.3827518351153, None, 91.040260738144, None, 103.653191638117]"
CN(C)CCC(=O)O,"[79.1577503140035, None, 79.2205012140591, 77.0085319890437, 94.1326250900056, None, None, 91.8020566640398, None, None, None, None, None, 90.8269076780406, None, 92.1578542670333, None, 112.342936270043]"
C#CCCCC,"[None, 124.669095556973, 78.3168882539863, 88.8803747599792, 89.3823819599959, 131.360851532985, 88.1938799139825, None, 98.5540535039893, None, 97.1333731279914, None, 99.9910491139996, None, None]"
CC(C)/N=N/C(C)C,"[75.119729898997, None, 52.3191903840275, None, None, None, None, None, None, None, 80.4987370470422, None, None, None, None, None, None, None, None, None, None]"
CCCCCC[C@H](C)N,"[89.191619223996, 87.5149151759846, 88.1882323329967, 87.0204380839845, 88.3124791150041, None, None, None, 100.093960590007, None, None, 97.0599545750341, None, 97.3222533370139, None, 96.5849302620206, None, 96.6746640490081, None, 97.7684122360289, None, None, 100.690721649034, None, None, 99.0159001280182, None]"
Cc1cocn1,"[111.126823827974, None, None, None, None, None, 91.2517312710025, None, None, 119.731854745007, 116.923124461036]"
CC1=CCCC1,"[105.511245787009, None, None, None, None, None, 87.0612261690064, None, None, 112.485380813004, 83.6381645739989, None, 95.1309919090175, None, 84.963463581988, None]"
C[C@@H]1CC=CCN1C,"[None, None, None, None, None, None, 79.3685933380419, None, 100.366927005031, None, None, None, 85.2025445110086, None, 108.407827331026, 109.568091472022, 75.4736449750309, None, 91.6269816530181, None, None]"
CC1=CCNCC1,"[101.048401779023, None, None, None, None, None, None, 88.1022636000354, None, None, 108.605492666027, 75.2119737220495, None, 93.6632483579778, 90.6744229910333, None, 85.796795534042, None]"
CC1=CCCNC1,"[102.425784034005, None, None, None, None, None, None, 88.0401402090139, None, None, 107.558807653994, 83.9268187140192, None, 90.8438504209979, None, 93.5766521160181, 76.8755000810228, None]"
Cc1cncnc1C,"[None, None, None, None, None, None, 100.075762828982, None, 90.3970640129488, None, None, 105.520030913005, 107.073743197006, 91.8899079239964, None, None]"
C1=CCNCC1,"[None, None, None, None, None, None, 107.979866193001, 109.334658123987, 74.6729434910014, None, 93.6456781060044, 90.6430475410055, None, 84.1658996429863, None]"
C1=C2CCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, 112.175391367002, 83.7097005999966, None, 95.7352830760256, None, 96.4468782820125, None, None, 96.7173346610074, None, 84.442631112001, None]"
CC12CC1(C#N)C2,"[107.849971830008, None, None, None, None, None, None, None, 94.6854605190366, None, None, None, None, None, None]"
C1=NNCCC1,"[None, None, None, None, None, None, 103.799401235033, 90.2150864030159, 88.5816804760021, None, 98.1373875280247, None, 80.0732859450106, None]"
C1=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, 113.063944111006, None, 111.493916593011, 110.843189760013, None, None]"
CNC(=O)c1ccncc1,"[None, None, None, 99.2085453909955, None, None, None, None, None, None, 92.4251731010004, None, None, None, 110.174265165989, 106.269904168002, None, None]"
C1CC2CCCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.0019744010657, None, None, None, None, None, None, None, None, None]"
C1=C[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, 112.715676615994, 112.098835268999, None, 107.27078102299, None, None, 82.8882913190017, None]"
CC[C@@H]1C=CCC1,"[89.6446807219936, None, None, None, None, None, None, 99.5103772200182, None, None, 97.4628153530157, None, None, 111.605613195014, 111.936937946998, 83.7975518599888, None, 95.5413827950158, None]"
C1=C(C2CC2)CCC1,"[None, 112.550641749018, None, None, None, None, None, None, None, 112.223709560023, 93.5496692290149, None, None, None, None, 84.0680082390194, None, 95.1447971070183, None, 83.205183364022, None]"
CN1CC=CCC1,"[81.0773003450439, None, None, None, None, None, None, 91.4625742950409, None, None, 75.6123244640374, None, 109.488397828973, 108.422260038025, 84.9320881320493, None, 90.8080824080168, None]"
CC1(C)CNCO1,"[85.4071124449915, None, None, None, None, None, None, None, None, None, None, None, None, 94.1219574370325, None, 91.7938990470248, 92.5782852970062, None]"
CO[C@@H]1C=NC=NC1=O,"[88.3727199789947, None, None, None, None, None, None, None, None, 96.8516215869894, None, None, None, 105.338680811999, 104.802160616998]"
C1CCC2=C(C1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 97.3159782470297, None, None, None, 83.9983547400169, None, None, None, 84.4426311120367, None, 95.1956253360326, None, None, None]"
COc1cncnc1N,"[60.7491462899674, 103.373950133001, None, None, None, None, None, 111.254835664044, None, 97.239422149009, None, None, 104.831653540031, None, 99.8536246430077, None]"
CO[C@H]1CC[C@@H]2C[C@H]12,"[84.3026966049976, None, None, None, None, None, None, None, None, 94.4677148960156, None, None, None, 97.145923307924, None, 96.2605081090193, None, None, 105.651807803029, None, None]"
C1=CC2(CC1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, 111.502701719024, 112.789722678021, 97.2607574550265, None, 85.149833754999, None, None, None, None, None]"
C#C[C@H](O)c1ccco1,"[None, None, None, None, None, None, None, None, None, 131.49953102201, None, 106.332655068022, 118.622418833026, 118.464286565033, 118.016872648021]"
C1=C[C@@H]2C=CC[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, 109.500320500015, 109.392388952002, None, 112.453377854014, 111.948233109005, 84.9094978079994, None, None, 108.798765438002, 109.879335935985]"
C=CC1CCCCC1,"[None, 98.3494855699886, None, None, None, None, None, None, 109.406194150003, None, 105.990035153995, 82.6354051919981, None, None, None, None, 97.6956211919986, None, None, None, None, None]"
Cn1ccc(=O)cc1,"[77.711342069017, None, None, None, None, None, None, None, 92.2469605450223, None, None, 110.464174324042, 114.419991060042, None, None]"
COc1cncnc1,"[70.8520411900353, 102.94661650401, None, None, None, None, None, None, 97.2808377430471, None, None, 106.289984456059, 108.382726971054, None]"
CC1(C)C=CCCC1,"[71.8416228830337, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.854991902031, 107.458406214033, 83.1085469780163, None, 96.4167578500172, None, 97.6341253100112, None]"
Cc1ccnc(N)c1,"[102.81546712302, None, None, None, None, 107.196107452018, None, None, 91.2291409470239, None, None, 113.414721642048, 105.840060503053, 96.8629167490322, None, 112.224337069021]"
C=Cc1ccccc1O,"[None, 115.071345401967, None, None, None, None, None, 112.067459818989, None, 109.280064841, None, 99.4451162840046, 110.998811992012, 112.588919798028, 111.736762576004, None, 86.0979998540306]"
Cc1cnc(C)c(C)c1,"[104.067347577963, None, None, None, 99.5756381559605, None, None, None, None, 89.7281394190325, None, None, 105.817470179003, 90.7490965620231, None, None, None, None, None, 110.22258335901]"
CC1(C)OCCCO1,"[84.8266666199945, None, None, None, None, None, None, None, 99.658469344001, None, None, None, None, None, 93.3871443979972, None, 99.2229780979948, None, None, None]"
C[C@@H]1CCCN(C)C1,"[None, None, None, None, None, 81.5272242980494, None, None, 100.774807855036, None, None, None, 97.8738337480481, None, 98.6362571830493, None, 90.8363203130169, None, 91.592468658034, None, None, 90.6951307880167, None]"
CC1=CCN(C)CC1,"[101.434947322975, None, None, None, 81.0390222959622, None, None, None, 88.1129312530085, None, None, 109.839175360015, 76.0986439390224, None, 91.4744969660108, None, None, 90.7992972820033, None, 86.5021156500091, None]"
CC1=CCCN(C)C1,"[102.444609303922, None, None, None, None, 80.8733599200238, None, None, 88.1210888699522, None, None, 108.777430132021, 84.5681329120052, None, 90.8796184340146, None, 91.4682218760266, None, None, 77.6203532639971, None]"
COC(=O)C1CC(=O)C1,"[93.3620440379893, 101.514013456918, None, 94.1326250900412, None, None, None, None, None, 98.4166290330331, None, None, 93.2553675080446, None, None, None, None]"
CCC1=CCNCC1,"[76.6094362650169, 98.725363460967, None, None, None, None, None, None, 99.8021689050306, None, None, 85.3738544680041, None, 108.715934249997, 75.0036407340047, None, 93.5766521160181, 90.9931975630132, None, 85.3092210410246, None]"
C[C@@H]1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 99.4626865359959, None, None, None, 97.2839752880035, None, None, None, None, None, 99.6867072490011, None, None, None, None]"
OCCN1C=NCC1,"[95.9116131049728, None, 75.9229414190379, None, None, None, None, None, 104.335921430034, 91.2335335100128, None, 88.6594915920197, None, 108.577254761027, 84.1113063600171, None, 87.4352215330074, None]"
CC1=NCCN1CCO,"[103.887880003988, None, None, None, None, 76.2115955590226, None, 95.1818201379962, None, 92.9485156069989, None, None, 84.2644185560229, None, 86.9168990990319, None, 87.6479470840054, None, 90.9680972030052, None, 103.858387081027]"
C=C(C)C1(C(=C)C)CC1,"[None, 98.2070410269915, 94.0108883440276, None, None, None, None, None, None, 109.880590954018, None, 88.9820312180258, None, None, None, None, None, None, None, 107.702507215024, None, None, None]"
C/C=C/C(=O)OC[C@@H]1CO1,"[104.232382444974, None, 106.981499373989, None, 99.5731281199668, 91.0051202339831, None, None, None, None, 85.3845221210128, None, None, 108.146783587008, None, 97.7426843670225, None, None, 103.695234741011, None]"
CC[C@@H]1CCC(=O)O1,"[91.0935990029737, None, None, None, None, None, None, None, 100.539491980024, None, None, 98.3156000840028, None, None, 97.500465892992, None, 93.8734638730178, None]"
CN1CCC(N)=NC1=O,"[92.241940473035, None, None, None, 108.525171514015, None, None, None, None, 92.2431954910318, None, None, None, None, 91.5686233160228, None, 104.560569652037, None]"
O=c1ccn(O)c(=O)[nH]1,"[None, None, None, None, 64.1188696199848, None, None, None, None, 118.256581086022, 114.336532363039, 82.2796075890046, 111.041482604012]"
C[C@@H]1CCOC(C)(C)O1,"[None, None, None, None, None, 84.7043023650181, None, None, None, 101.702893666011, None, None, None, 99.5216723819897, None, 93.3130983360058, None, None, None, None, None, None, None]"
c1ccc(N2CC2)cc1,"[None, None, None, 94.8611630389853, None, None, None, None, None, None, 111.842811597022, 110.758476045013, None, 103.254723423017, None, None, None, None, None]"
O=NC=C1C=CNC=C1,"[None, 65.8890725089742, None, None, None, None, None, None, None, 115.028674790004, 114.054780822001, 113.04825638601, 58.392849995031, None, None]"
CC1OCCCCCO1,"[None, None, None, None, None, None, None, None, None, 101.368431369035, None, None, 94.1489403240357, None, None, None, None, 95.7352830760256, None, None, None, None, None]"
NCc1ccc(O)cc1,"[75.3004524910044, 94.7764493240209, None, None, None, 112.777800006944, None, None, None, 99.1539521080264, None, 79.6271270460312, None, 110.304159529018, 111.643263735026, 87.4283189340248, None, None]"
OC1CCCCCCC1,"[91.2831067209946, None, None, None, None, None, None, None, None, 102.808564524038, 88.0370026640219, None, None, None, None, None, None, 92.9315728640417, None, None, None, None, None, None, None]"
C=CC[C@@H]1CNCCO1,"[None, 100.899682146042, None, None, None, None, None, None, None, 109.29261502104, None, 106.189583016027, 86.1601232450165, None, None, 91.2485937260461, None, 93.8069479190431, 92.0938483490165, None, 95.9404785190426, None]"
CC(C)C1CCNCC1,"[87.0430284079632, None, 84.1326416659989, None, None, None, None, None, None, None, None, None, 94.8504953860123, None, None, None, 95.3343048250035, None, None, None, None, 94.2618919440002, None, None, None, None]"
C1=CC=C[C@@H]2C[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, 102.296517180047, 102.292124617022, 99.9182580700228, 104.28509320102, None, 108.272912896046, None, None, 104.300780926051, 99.9289257230316]"
CCC1=NCC(C)(C)O1,"[82.837463090023, None, None, None, None, 86.6652679899895, None, None, None, 101.101112535033, None, None, 89.7011565320293, None, 87.0938566370132, None, None, None, None, None, None, None]"
CNc1cccc(C)c1,"[76.1042915199724, 101.457537647025, None, None, None, None, None, None, None, 90.7196036390262, None, None, 89.9339623710122, 111.801396003019, 110.30729707401, 112.061184729005, None, None, None, 111.54662734902]"
COc1cc(N)ncn1,"[84.1815873679823, 106.279944312013, None, None, 110.373185519058, None, None, None, None, 97.6943661740375, None, None, 115.570215057028, 102.032963399999, None, 106.058433635037]"
CC(=O)[C@@H]1C(=O)CNC1=O,"[88.5892105840545, None, None, None, None, None, None, None, None, None, 95.3161070640495, None, None, None, 82.6661531330274, None, 111.933800402041]"
C1=CC2(CCC1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.413853075003, 106.972086739013, 96.9200200680307, None, 96.716707152009, None, 82.8970764450151, None, None, None, None, None, None, None, None, None]"
Cc1cc(C)c(C)c(O)c1,"[102.679925179006, None, None, 101.876086150038, None, 103.614286080001, None, 112.221827033028, None, None, 89.5016086699267, None, None, 111.633223591016, 89.9929482170417, None, None, 89.2587626870405, None, None, 85.6932565490181, 111.696602000034]"
C[C@@H]1CN2CCC1[C@H](C)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9476304640323, None, 96.271175762028, None, 100.317981303012, None, None, None, None, None, None]"
CN1CCC2(CCCC2)C1,"[78.2723351149918, None, None, None, None, None, None, None, None, None, None, 90.5765315870307, None, None, 89.1502036300292, None, 96.3081987930416, None, None, None, None, None, None, None, None, None, 89.2041694040356, None]"
C1=CC2(CC1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.651421352005, 110.818089400005, 95.3619152210052, None, 83.7642938830015, None, None, None, None, None, 97.414497159995, None, None, None, None, None]"
O[C@@H]1CCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 103.100983718013, None, 95.5608355740023, None, 87.2124558379991, None, 111.131843899997, 110.981241739985, 111.240402957009, 110.737768247994]"
CNc1cc(=O)n(C)cn1,"[84.1163264319688, 108.404689785999, None, None, None, None, 92.8550167660209, None, None, None, 91.6508269949936, None, None, 96.8660542939886, None, 94.6716553210001, None, None, None]"
CCCc1c(CCC)c1=O,"[89.7237468560436, 79.6258720279988, 89.6509558120134, None, None, None, None, None, None, None, 100.23013004302, None, None, 96.9833984770133, None, 88.2704360120389, None, None, None, None, None, None, None, None]"
Cc1ccc2cn[nH]c2c1,"[102.955401630024, None, None, None, None, None, None, None, None, None, None, 89.4846659270052, None, None, 111.619418393015, 111.544117313027, 115.151666554014, 100.558317250012, 112.499186011005]"
O=Nc1ccc(O)cc1O,"[None, 63.2089815699992, None, None, None, 115.474833689019, None, None, 121.310667389016, None, 113.438566984023, 113.792482060021, 94.2411841470168, 114.957138764042, 89.6986464960356]"
CCC[C@@H]1CCCC(=O)O1,"[89.1363984320284, 89.270057849012, None, None, None, None, None, None, None, None, 100.176164269049, None, None, 97.2657775270495, None, 98.6092742960461, None, None, 96.7894981960392, None, 95.6819448110176, None, 90.5231933220227, None]"
C[C@H](O)Cc1ccccc1,"[None, None, None, 103.655701674004, None, None, None, None, None, None, 101.456910138026, None, None, None, 105.267144786001, 90.459187404006, None, 110.848209832, 110.942963691011, 111.317586564028, None, None]"
COc1cnc(C)nc1N,"[59.3730190529819, 103.257860968009, None, None, None, None, None, None, 110.669369767024, None, 97.0348542150261, None, None, 104.484013554052, 92.1189487090602, None, None, 99.0284503080222, None]"
Cc1ncc(CO)c(C)n1,"[101.748074313969, None, None, None, 100.363789460004, 82.9736325430002, None, 98.9544042459595, None, None, 92.1202037269857, None, None, 105.156075692996, 81.9520478910112, None, 104.408712473993, 92.0618453899903, None, None]"
CCc1cc(C)cc(O)c1,"[78.7348092479656, 100.582162591952, None, None, 102.460924537988, None, None, 112.644768098994, None, None, 100.021169546013, None, None, 86.7757095740317, None, None, 89.8567787639931, None, None, 112.019769135038, 88.0890859109974, 111.61753586602]"
CC1=NC(=O)[C@H](CO)C=N1,"[101.916246726044, None, None, None, None, None, 97.4615603349832, None, None, None, 91.3320524230137, None, None, None, 94.1646280489961, None, 103.346967245998, 101.84094564602]"
CCC1=C(C)[C@H](O)C(=O)O1,"[75.7346887190139, 110.05880350996, None, 110.680664928959, None, None, None, None, None, None, 101.089189863991, None, None, 83.5057601750122, None, 86.8987013380065, None, None, None, 106.961419086004]"
NNc1cccccc1=O,"[58.532156993036, None, None, None, None, None, None, None, None, None, 78.2729626240259, None, 73.542799782019, 106.332655068022, 106.198368142004, 109.176525856012, 105.392019077007, 109.179663401004]"
C=C(C)Oc1ccccc1,"[None, 100.043132360993, 80.7572707549958, None, None, None, None, None, None, None, 112.930912202985, None, 89.270057849012, None, None, 111.919367695007, 110.799891639015, 111.966430869995, None, None]"
Cc1ncc(C#N)c(N)n1,"[102.716948210019, None, None, None, None, None, None, 114.72307790699, None, None, 92.3423419129955, None, None, 106.374698170987, 107.409460512014, None]"
O=NC=C1C=CN(O)C=C1,"[None, 65.4887217669862, None, None, None, None, 19.0279554070062, None, None, None, None, 114.136356992009, 89.1175731620046, 65.9461758280083, None, None]"
CCCCCC1=NCCN1,"[87.9497789130281, 88.0131573220107, 87.8481224549994, None, 103.684567088002, None, None, None, None, None, 100.410225126029, None, None, 95.5313426510054, None, 97.9359571390339, None, 95.773561125036, None, 90.4127517380519, None, 84.906360263043, None, 89.9094895200027, None, 89.9301973170218]"
C/C=C/CN1CCCCC1,"[101.567351721997, None, 92.9215327199957, None, None, None, None, None, None, None, 86.7769645919929, None, None, 106.434311526015, 107.873817171983, 78.6733133660139, None, 90.7415664540064, None, 98.628727074997, None, 97.7370367860011, None, None, None, None, None]"
CCCCCn1cccc1,"[89.3026883170009, 88.3174991869557, 89.3441039109677, 82.7772222259967, 83.1254897209735, None, None, None, None, None, 100.190596976013, None, None, 95.3888981080084, None, 98.0325935250039, None, 97.7615096370106, None, 92.1622468299865, None, 117.718805872989, 117.315945095007, None, None]"
CCc1cncc(CC)c1,"[78.8383482329895, 101.922521815956, None, None, None, None, None, None, None, None, 100.130983621021, None, None, 87.2275160539968, None, 105.612274735986, None, None, None, None, None, None, 109.79273969399]"
CNCc1ccc(C)cc1,"[83.5503133140067, 72.0838413569929, 93.9820229299934, None, None, None, 102.743303587989, None, None, None, 91.4324538630456, None, None, None, 79.1521027330178, None, 110.750318428033, 110.825619508021, 89.5116488140084, None, None, None, None]"
Cc1ccc(CCO)cc1,"[102.959794193013, None, None, None, 103.464938937986, 76.9376234720087, 97.0279516160079, None, None, None, 89.6478182670213, None, None, 110.826874526018, 110.738395757028, 90.2357941999993, None, 93.7724349240232, None, 105.337425794038, None, None]"
O=CCO[C@@H]1CCCCO1,"[None, 79.5330006960192, 81.9671081069732, None, None, None, None, None, None, None, 87.7320332900071, 82.5400238239892, None, None, 99.6741570689971, None, 98.2377889680209, None, 99.0805335549977, None, 96.0088770000126, None]"
CC(=O)CCc1ccco1,"[85.842603690962, None, 84.7425804139571, 69.6898945220088, 110.65681958702, None, None, None, None, None, 95.1203242560087, None, None, 91.0948540210062, None, 84.7670532650023, None, 118.28983906301, 118.063308314011, 117.65417244601]"
CC1=C[C@H](C)[C@H](C=O)CC1,"[101.043381707036, None, None, None, None, None, None, None, None, None, 88.3356969480168, None, None, 108.589177432032, None, 98.8678080040354, None, None, None, None, 96.2649006720439, None, None, None]"
Cc1ccn[nH]c1=O,"[109.083654523996, None, None, None, None, None, None, None, 86.589966910037, None, None, 110.848837341034, 109.785837095043, 103.269156130016]"
C#COC1CCCCC1,"[None, 116.834018183011, 56.8686306340269, None, None, None, None, None, None, 122.613376073044, 96.1268486920357, None, None, None, None, 97.7790798890376, None, None, None, None, None]"
CC1(C)C[C@H](O)[C@H](O)C1,"[84.2738311909991, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.2598806000209, None, None, 102.408213782014, None, 102.418881435023, 96.2259951139994, None]"
CCC[C@H](C)CCN,"[87.2544989410357, 86.2862525539834, None, None, None, 79.7532563549982, None, None, None, None, 95.1824476470302, None, 96.0766479720198, None, None, 98.7592489470241, None, None, 96.1356338180136, None, 89.5141588500377, None, 98.1562127980129, None]"
C=C(C#N)C(N)=O,"[None, None, None, 94.1671380850254, 104.440715433019, None, 115.09268070802, None, None, None]"
COc1cccc(CO)c1,"[69.2186352630216, 101.936954523027, None, None, None, None, 98.4116089610458, 84.1953925660188, None, None, 96.6081480950333, None, None, 113.146147790048, 110.548888039042, 111.813946183059, 82.3235332190364, None, 102.342952846001, 110.86076001204]"
C=C(C)COC(=O)CCC,"[None, 100.53258938097, 96.0597052289912, 80.690127291987, 100.790495579997, None, 93.5095086530093, 84.9157728979835, 89.5725171870331, 110.824991999023, None, 89.0504296990314, None, None, 83.6237318669997, None, 92.4396058079997, None, 97.7200940430082, None, 100.215069827023, None, None]"
C=C(C)CNCC(=C)C,"[None, 100.016776982988, 89.7074316220135, 72.2074606300018, None, None, None, None, 110.445349054018, None, 88.7034172220158, None, None, 78.1512258780479, None, 93.8301657520201, None, None, None, None, None, None, None]"
COC1=CC(=O)C(=O)C=C1,"[68.1474774000151, 106.392268422979, None, None, None, None, None, None, None, None, 98.3388179170155, None, None, 112.766504845008, 112.430787529999, 111.072230545005]"
CCCCCCCNN,"[89.1960117870206, 87.5186802300107, 87.8669477249875, 87.6153166160164, 87.4132587180272, 80.8043339300197, 66.9840757140275, 66.6527509620079, 100.14541632802, None, None, 97.0411293050103, None, 97.2908778870218, None, 97.231892041028, None, 97.2055366630232, None, 96.96269068003, None, 90.9128764110376, None, 77.8161360720378, 80.1172115750067, None]"
CCOC(=O)C1CC(=O)C1,"[90.3983190309813, 94.5135230529713, 101.516523492876, None, 93.6174402009865, None, None, None, None, None, 101.524053600999, None, None, 96.2285051499931, None, 93.2773303229891, None, None, None, None]"
OCCCC1CCNCC1,"[94.9640745149752, 84.8141164399905, 88.2240003459778, 85.8808817399724, None, None, None, None, None, None, 104.207282085002, 93.2497199269875, None, 95.991934256984, None, 95.7032801169994, None, 95.0632209370102, None, None, None, None, 94.4087290499862, None, None, None, None]"
CCO[C@H](C)C=O,"[88.0589654790378, 86.0032459949845, None, None, None, None, 101.422397143006, None, None, 94.1470577970405, None, None, 100.934195141026, None, None, 87.018555557025]"
CC(=N)c1ccccc1,"[89.0617248610029, None, 105.147918076017, None, None, None, None, None, None, 93.1606136490341, None, None, 90.3845138330161, 111.022029825025, 111.138746499016, 111.138118990017, None, None]"
CC[C@H](O)N(C)C,"[89.8090880800065, None, None, None, 80.7484856289823, None, 99.0102525470325, None, None, 97.137765691016, None, None, 102.673650089022, 90.8338102770232, None, None, None, None, None]"
C#CCNC(C)=O,"[None, 116.052769478022, 84.785251025992, 98.1442901270073, 90.2954075549201, None, 132.042953816029, 80.8532796320031, None, None, 97.5161536180237, None, None]"
NCC1(O)CCCCC1,"[90.4585598950076, 80.735935449014, 101.354626170999, None, None, None, None, None, None, 98.8860057650251, None, 92.804816046005, None, 105.818725197, None, None, None, None, 97.5268212709968, None, None, None, None, None]"
CO[C@@H]1CCC=CO1,"[84.7400703779991, None, None, None, None, None, None, None, 96.5654774829984, None, None, None, 99.7042775009924, None, 82.9704949980081, None, 112.203629272002, 109.26186708001]"
CC(C)(C)C(N)=O,"[79.3849085720364, None, None, 82.3674588490682, 99.29827917809, None, None, None, None, None, None, None, None, None, None, 110.995674447091, None]"
C=CC(C)(C)C(=C)C,"[None, 83.8722254310143, 67.898356327002, None, 78.2252719400393, None, 97.6642457420422, 108.598590067044, None, 106.072238833038, None, None, None, None, None, None, 109.526675878019, None, 88.5459124630211, None, None]"
N#Cc1ccccc1NN,"[None, None, None, None, None, None, None, 89.5737722049942, 62.44969567999, None, None, None, 110.589676124011, None, 78.7291616670155, 81.9896984309875, None]"
CCC(C)(C)OC=O,"[90.7848645750398, 85.9938333600083, 87.9529164579845, None, 94.914501304029, 100.568357394022, None, 99.4915519500301, None, None, 98.2892447060337, None, None, None, None, None, None, None, None]"
C=C[C@H](C)C(C)=O,"[None, None, None, None, 85.4792759800233, None, 109.461414942041, None, 106.567970943034, None, 100.772925328041, None, None, 94.6528300510119, None, None]"
C=C[C@H](C)C(=C)C,"[None, None, None, None, None, 98.7642690189758, 109.448864762002, None, 106.342695211997, None, 100.501841440012, None, None, 109.403684114009, None, 88.321891750016, None, None]"
CN(N)C=O,"[67.4534524460552, 80.5834507620423, 80.7648008630482, None, None, None, None, 82.9999879210407, None, 93.6437955790626]"
CCC(=O)C1CCCC1,"[84.6779469870133, 83.5703936019917, None, 80.6141987030004, None, None, None, None, None, 100.333669028008, None, None, 89.7024115500261, None, 84.3679575410112, None, None, None, None, None, None, None, None]"
CC(C)C(=O)C(=O)O,"[76.3414899220156, None, None, None, 82.9271968770104, None, None, None, None, None, 83.1913781660212, None, None, None, None]"
C=C[C@H](CC)C(C)=O,"[None, None, None, 90.1278626519864, None, 85.3387139640215, None, 109.463297469001, None, 106.618799172013, None, 97.5274487799952, None, 99.9973242040016, None, None, 94.9038336510203, None, None]"
CC(=O)N(C(C)C)C(C)C,"[83.4586969999526, None, 89.5254540119735, 86.6577378819729, 82.2381919949665, None, None, None, None, 98.2578692560059, None, None, 92.2538631440049, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(N=O)C(N)=O,"[None, None, 49.2720066800163, None, 76.6577544580019, None, None, 101.44749750305, None, None, 95.6687671220509, None, 118.233363253045, None]"
CC(C)=C(C#N)C(=O)O,"[None, None, None, None, None, 99.3290271190124, None, None, 85.6813338780125, None, None, None, None, None, 113.420369222962]"
C[C@H](O)[C@H](O)C(=O)O,"[None, None, None, None, None, None, 112.865651267007, 100.800535724007, None, None, None, 106.608759028003, None, 105.845080575005, None]"
C=CCC(C)=C(C)C,"[None, 84.2368081600213, 80.9869390490224, 97.0699947190087, None, 95.8676874749767, None, 109.478357685034, None, 105.107129991013, 76.0609933990104, None, 86.025208810036, None, None, 85.2985533880158, None, None, None, None, None]"
CCOC(=O)N(C)N,"[89.6779386989809, 91.0866964039911, 97.8957965629926, None, 81.7945431319809, 65.986336404014, None, 101.455027611031, None, None, 95.662492032031, None, None, None, None, None, None]"
CC(C)/C=C(/C#N)C(=O)O,"[68.1443398549873, None, 102.287732053997, None, None, None, 97.4577952810284, None, None, None, None, None, 79.1351599900249, None, None, None, 106.535967984008, 115.105230888024]"
C=C(CC)CC,"[None, 96.1569691239775, 76.8943253509931, None, None, 109.508478116994, None, 85.3882871750033, None, 99.6590968529816, None, None, None, None, None, None, None]"
C=CCN(N=O)C(N)=O,"[None, None, None, 48.7988648939624, None, 76.742468173002, None, None, 110.101474121995, None, 108.096582866992, 83.114194559002, None, 118.358865053014, None]"
CC(=O)[C@H](C)CC=C(C)C,"[85.2878857350071, None, None, None, None, 100.021169546048, None, 98.6092742960461, None, 94.2367915840279, None, None, None, 100.237660151037, None, None, 83.3633156320508, None, 106.377835716051, 87.4138862270256, None, None, None, None, None]"
C=C[C@H](C)C(=O)CCC,"[None, None, None, None, None, 84.3146192760032, 82.3448685249825, 89.3083358979867, 109.447609744041, None, 106.477609647049, None, 100.761002657035, None, None, 89.7576323420294, None, 97.4308123940252, None, 100.093960590043, None, None]"
C=C[C@H](C)CC,"[None, None, None, None, 90.0098909599989, 109.413724258001, None, 105.684438271018, None, 100.582162592005, None, None, 97.2400496580074, None, 99.944613447992, None, None]"
CCCC[C@H](CC)OO,"[89.1401634860189, 85.7572624669992, 87.0844440020013, None, None, 88.6023882730212, None, 42.8714148799821, 100.216952354018, None, None, 97.0135189090086, None, 95.4717292960133, None, 95.6511968700239, None, None, 95.8011715210019, None, 98.3978037630093, None, None, None]"
C=C[C@H](C)C=C(C)C,"[None, None, None, None, None, 97.348608714983, None, 109.147660442049, None, 105.213179012031, None, 100.728999698045, None, None, 106.899295695018, 87.4371040600383, None, None, None, None, None]"
C=CC/C(C)=C/C,"[None, None, 83.3187624930206, 98.8019195590234, None, 100.617303096006, 109.545501148007, None, 106.013880496007, 76.2040654510059, None, 87.1716677530308, None, None, 106.108006846019, None, None, None]"
C=C=C(CC)CO,"[None, None, 79.6785827839727, 78.9632225239953, None, 84.462711399986, 89.5781647680188, None, 87.3869033399867, None, 100.06070261302, None, None, 83.8785005209985, None, 103.102866245008]"
C=CCC=O,"[None, 92.2582557069938, 69.7714706919991, None, 109.576249089001, None, 107.164732002008, 78.3394785780006, None, 88.1744271350138]"
COC(CO)CO,"[85.1711690610521, 87.8970681570185, 84.9785237980391, None, None, None, 94.9057161780155, None, None, 98.7906243970163, None, None, None, None, None, None]"
COC(=O)NC(N)=O,"[None, 102.321617540019, None, None, 107.630971189026, 107.491664191021, None, None, None, None, 119.185294406032, None, None]"
C=CC(C=C)CC,"[None, 83.9456439839716, None, None, 63.050849302006, 90.2288916010167, None, None, None, 73.3168965420187, None, None, None, 97.6661282690018, None, 100.604125407003, None, None]"
CCCC(CCC)OO,"[None, None, 85.3682068870183, None, None, None, 69.9214453429949, 42.8657672989964, None, None, None, None, None, None, None, 93.1944991350199, None, None, None, None, None, None, None, None]"
CCCCC[C@H](C)OO,"[89.3108459339803, 87.5927262920021, 87.8531425269867, 88.3124791150041, None, None, None, 44.2669948959899, None, None, None, 97.1145478580032, None, 97.3649239490132, None, 97.3046830850226, None, 97.7345267500074, None, None, 100.859521570036, None, None, None]"
CCOC(=O)C#CC(=O)O,"[None, 97.0881924799271, None, None, 121.076606531858, None, 121.631324487884, None, None, 101.625710058885, None, None, 96.1161810388843, None, 113.645644953929]"
C=CCC(C)(C)C,"[None, 99.7751860180274, 71.4670000100165, 86.5962420000211, None, None, 109.475847649041, None, 104.837928630051, 85.9248073700398, None, 100.274683182015, None, None, None, None, None, None, None, None]"
CCC(=O)CCC=C(C)C,"[84.5474251149861, None, None, 84.7419529049943, 67.9918551679799, 98.9826421509952, None, 97.6573431429883, None, 100.392654874038, None, None, 89.5624770430227, None, 90.1454329040134, None, 83.012538101009, None, 106.256726479035, 87.348625291012, None, None, None, None, None]"
CC/C=C/C(=O)CCC,"[72.6329117320334, 99.3666776589887, None, 96.6627413780025, None, 82.8870363010048, 82.219366725014, 89.3547715640478, 100.628598258049, None, None, 79.3698483560388, None, 105.023043785047, None, 89.3754793610312, None, 97.574511955019, None, 100.085175464029, None, None]"
CC(=O)NC(C)(C)C,"[None, None, 97.312840702002, 95.1040090219786, None, None, None, 97.3799841650108, None, None, 107.428913291001, 101.665870634998, None, None, None, None, None, None, None, None]"
CC(=O)CC(=O)NC(N)=O,"[None, None, 79.4520520350096, 83.1537276260092, None, None, 108.488775992036, 108.003084026049, None, 94.6509475240167, None, None, None, None, 118.256581086058, 116.716046491024, None]"
CC/C=C/C(C)=O,"[72.8851703500386, 99.5128872559405, None, 96.3841273819926, 84.2556334300094, None, 100.610400497023, None, None, 79.5976341229987, None, 105.117797644022, None, 94.7312686760279, None, None]"
C=CCC=C(C)C,"[None, 84.1069137969925, 85.3242812570222, None, 98.1932358290264, None, 109.608252048027, None, 105.223219156041, 73.3620771900116, None, 107.06809561602, 87.4138862270256, None, None, None, None, None]"
CC(C)OC(=O)NC(N)=O,"[89.6421706860356, None, None, 103.746062970025, None, None, 107.552532563974, 107.331021887034, None, None, None, None, 97.4069670520497, None, None, None, 117.982359653037, None, None]"
CC(C)=CCCO,"[98.1944908470232, None, None, 101.512130929994, 73.1261338060009, 97.7646471820027, None, None, None, None, None, None, 106.472589575026, None, None, 93.7385494380018, None, None]"
C=C(C)CCO,"[None, 98.7322660600209, 98.6456698180255, 75.7089608500075, 96.5849302620206, 110.503079882051, None, 88.3909177400201, None, None, 88.4850440900321, None, 92.6962569890294, None, 104.519154058035]"
C=CCC(=C)C,"[None, 87.6899901870062, 83.4580694910077, None, 99.1570896530006, 109.59381934101, None, 106.165737673998, 76.4726393030055, None, 110.434053892011, None, 88.6883570060003, None, None]"
CCOC[C@H](CC)C(=O)O,"[86.6828382419808, 87.5845686749871, 84.7011648199903, None, None, 89.9245497360003, None, None, 110.435936418971, 101.531583709016, None, None, 92.7464577090097, None, 92.7238673849954, None, None, 96.8258937180186, None, 99.1985052470209, None, None, 110.962416469997]"
C=C(C)CCCC,"[None, 98.2729294720035, 96.3107088289639, 75.8074797630084, 87.1484499199824, 89.2939031909874, 110.430288838021, None, 88.1568568830046, None, None, 85.8055806600198, None, 96.8484840419973, None, 97.0932125520214, None, 100.127846075993, None, None]"
CCCC#CC(C)(C)O,"[91.3879007240154, 77.7552676989775, 124.478332820973, None, 117.152792754991, 73.6758316900042, None, 84.0397703339837, 100.453523247027, None, None, 98.4009413080014, None, 88.1273639600077, None, None, None, None, None, None, None, None]"
C#CC#CC(C)(C)O,"[None, 161.697146628994, None, None, 69.6855019590199, None, 79.9214287670016, 132.689288086038, None, None, None, None, None, None, 105.650552785032]"
CCCCCCCOO,"[89.3039433349978, 87.612179070953, 88.0407677179767, 87.7201106190015, 88.7147123839873, 87.16351013598, 70.0720475030071, 44.2663673869915, 100.221972425969, None, None, 97.132745618993, None, 97.3868867639934, None, 97.4414800469982, None, 97.226871969005, None, 96.9319427390006, None, 94.9935674380077, None, 82.7276490150149]"
C=COCCO,"[None, 101.978370117029, 69.2217728080136, 87.7408184160206, 97.186083884001, 115.572097584023, None, 108.687068836035, 98.2541042020154, None, None, None, 104.703014195035]"
C=CCCCC=O,"[None, 99.9232781420102, 75.1969135060162, 82.9008414990056, 84.8166264760198, None, 109.665355367026, None, 105.63110000601, 84.7839960080309, None, 97.7891200330123, None, 89.2192296200333, None, 88.6682767180332]"
C=C/C=C/C=O,"[None, 116.657060644994, None, None, None, 110.362517866014, None, 108.270402860017, None, 111.980236067996, None]"
C=COCCC,"[None, 102.686827777988, 67.9410269390013, 88.5283422109941, 90.4121242290178, None, None, 108.429790146006, 96.5704975550214, None, 98.1687629780168, None, 100.146043837018, None, None]"
CC(C)=CC=C(C)C,"[None, None, None, 114.50972484703, None, None, None, 82.9058615710286, None, None, None, None, None, 97.8167304290496, None, None, None, None, None, None, None]"
C=COCCCCCCC,"[None, 102.975481918009, 67.7320664419938, 88.5848180209585, 88.7366751990032, 87.5456631169426, 87.9397387689821, 87.5086400859647, 89.2010318589722, None, None, 108.353234048021, 96.3169839189837, None, 98.2898722149964, None, 97.0907025159921, None, 96.9055873609958, None, 97.2670325450106, None, 97.0442668500023, None, 100.112785859995, None, None]"
C/C=C/CCO,"[101.718581390972, None, 101.820865357999, 73.7843907469798, 97.0969776060119, 87.041773390002, None, None, 106.480119683007, 106.721083139005, 85.758517484996, None, 93.4172648300282, None, 105.323620596001]"
CCCC#CCO,"[91.3521327109987, None, 124.889978725004, None, 119.494028834001, 82.0562143849979, 100.402695018013, None, None, 98.3745859299966, None, 88.0062547230281, None, 82.0838247809995, None, 103.71594253803]"
CC#CCCC,"[125.914700922003, None, 124.171480919999, 77.3210314709859, 91.2674189960164, 90.085192040005, None, None, 87.9729967459873, None, 98.394038709001, None, 100.371319568003, None, None]"
C#C/C=C/CCC,"[None, 137.913300511011, None, 102.265141730019, 70.0325144359999, 89.7657899590088, 127.343538915016, 100.223227444002, 107.952255796999, 79.5555910200335, None, 97.3247633730076, None, 99.904452872022, None, None]"
C#CCCCCCCCC,"[None, 124.773889560012, 78.2641774980124, 89.093100310995, 87.863182670997, 87.5469181350108, 87.843102383012, 87.4000810289891, 89.2913931550294, 131.625032822014, 88.2127051840063, None, 98.5383657790111, None, 97.3843767279997, None, 97.1603560150303, None, 97.3040555760242, None, 97.198634064005, None, 97.1402757270096, None, 100.178046796009, None, None]"
CCCC#CC(=O)O,"[None, 77.6385510249868, 127.751419764985, None, 123.666963683988, None, 106.965811648993, 100.643658474011, None, None, 98.4774974060221, None, 86.8510106540199, None, 111.821476291004]"
CC#CCCC#CC,"[126.049615357001, None, 125.548863175017, 66.7255420060025, None, None, None, None, None, None, 88.8615494900089, None, None, None, None, None, None]"
CC(C)ONC(N)=O,"[89.0228193029941, None, None, None, 78.1342831350193, 102.135874876024, None, None, None, None, 95.3280297350194, None, None, None, 86.6753081340355, 111.747430229013, None]"
CC(C)=CCCC=O,"[95.5457753580047, None, None, 97.9993355480166, 65.9944940209934, 83.7115831269919, None, 87.8192570410009, None, None, None, None, None, 106.621309208007, 82.6153249040131, None, 87.8242771130239, None, None]"
C=COCCOC=C,"[None, 101.388511656985, 67.284652524982, 87.961701583998, None, None, None, None, None, 108.944347526027, 97.6830710119947, None, None, None, None, None, None]"
OC[C@@H]1CNC[C@@H]1O,"[95.7704235799725, None, None, None, None, None, None, None, 102.625959404999, 93.8433434410225, None, None, 89.8373259850065, None, 93.9192720300092, 85.926062388001, None, None, 102.058691269005]"
C1CC2(C1)CCNC2,"[None, None, None, None, None, None, None, None, None, 98.400941308037, None, None, None, None, None, 95.0519257750388, None, 88.9870512900131, None, 90.4980929620147, 87.7759589200389, None]"
C/C(=C\CO)C1CC1,"[None, None, 95.829409426002, 79.4031063330261, 104.137001077001, None, None, None, 88.0238249750195, None, None, 106.821484579036, 79.1922633090234, None, 103.767398276043, 93.2986656290423, None, None, None, None]"
Nn1cccc1,"[64.3937185620042, None, None, None, None, None, 83.9174060790073, None, 118.299251698022, 117.130829940011, None, None]"
O=C(O)[C@@H]1CC=CCCC1,"[None, 110.100219103998, None, None, None, None, None, None, None, None, None, None, 84.472751544032, None, 105.181803562003, 105.155448184034, 84.4376110400137, None, 96.7236097510272, None, 97.1214504570215, None]"
CCN1CCC[C@@H]1C,"[80.9154030229889, 77.8694743369745, None, None, None, None, None, None, 99.9364558310126, None, None, None, None, 89.5750272230267, None, 95.7045351350319, None, 96.0747654450246, None, None, 99.8850000929641, None, None]"
CC1C(=O)CCC1=O,"[79.8925633530388, None, None, None, None, None, None, None, 100.562082304038, None, None, None, None, None, None, None]"
Cc1ccc(C)n1N,"[110.990026866034, None, None, None, None, None, None, None, 84.8360792550064, None, None, 117.004700631008, None, None, None, None, 82.2381919950022, None]"
COC(=O)C1CCC1,"[None, 100.431560432011, None, 94.1916109359993, None, None, None, None, None, None, None, 91.0979915660339, None, None, 98.9977023669928, None, None, None]"
CC1=C(C)CCC1,"[105.097717356037, None, None, None, None, None, None, 86.1256102500323, None, None, None, None, None, None, None, 95.2263732770264, None, None, None]"
C[C@@H]1CCCN1C,"[None, None, None, None, None, 78.6808434739948, None, 100.058192577026, None, None, None, 96.242937857028, None, 96.0182896350245, None, 89.5800472950854, None, None, None, None]"
C[C@@H]1C=CC=C[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.9264156870379, None, None, None, 109.279437332037, 109.824742653016, 109.82537016205, 109.26186708001, None, 99.8806075300109, None, None]"
C1=CC2(C=C1)CC2,"[None, None, None, None, None, None, None, None, 114.327119727991, 115.231360196991, None, None, 107.261995896994, None, None, None]"
NC1CC1,"[94.5448985029991, None, None, None, 93.0401319209638, None, 95.9329484109902, None, None, None, None]"
O=C[C@@H]1CO1,"[None, None, None, None, None, 90.144805395015, None, 103.687704632994, None]"
CC(C)=C1CCCC1,"[98.5032252749928, None, None, None, None, None, None, None, 85.0663750580313, None, None, None, None, None, 83.2679342640419, None, 96.9482579730307, None, None, None, None, None]"
C[C@H](O)C1CC1,"[None, None, None, None, None, None, 101.634495185006, None, None, None, 104.952135268012, 106.163227638022, None, None, None, None]"
C[C@H](O)[C@@H]1CO1,"[None, None, None, None, None, None, 101.748701823003, None, None, None, 105.901556385005, None, 103.134241695, None]"
C[C@@H]1CCCN1,"[None, None, None, None, None, None, 100.483643679004, None, None, None, 96.165754249991, None, 95.7346555669915, None, 89.1338883959991, None, 91.1381521420039]"
CC(=O)C1CC1,"[85.6662736619792, None, 95.2131955879883, None, None, None, 95.0544358109968, None, None, None, None, None, None, None]"
CCc1ccc(C)[nH]1,"[74.7526371340321, 108.067089943995, None, None, None, 110.209405669972, None, None, 99.5128872560119, None, None, 83.981411997024, None, 117.346693036037, 117.373048414006, 86.1996563120236, None, None, 88.3011839530326]"
O=C1CCCCC1=O,"[None, None, None, None, None, None, None, None, 87.2990520799945, None, 98.028200962015, None, None, None, None, None]"
C#Cc1cccc(C)c1,"[None, 138.444173125026, None, None, None, None, 102.986777080052, None, None, 129.340900062038, 112.64476809903, 111.102350977036, 111.194594800017, 90.1360202690371, None, None, 112.267635190019]"
CCC1=C(C)C(=O)NC1,"[None, None, None, 110.996301955983, None, None, None, None, None, 100.004854312018, None, None, None, None, 88.0803007850196, None, None, 107.288351274999, 75.794302074006, None]"
C1=CC2(C=C1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 113.704003290995, 113.781186898014, None, None, 95.3750929100076, None, 94.861163039021, None, None, None, None, None]"
C1=CC2(C=C1)C=CCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.287964824011, 112.110757939987, None, None, 95.5169099440062, None]"
CCC1=C(C)CNC1=O,"[77.2576530619854, 109.307047728003, None, 107.678034364014, None, None, None, None, None, 100.553924687023, None, None, None, None, 86.6960159310189, None, None, 76.4111434210181, None, 107.410088021048]"
O=CNC1CCCCC1,"[None, 100.536354435032, None, None, None, None, None, None, None, 94.6835779920057, 110.70513778004, 93.2396797830128, None, None, None, None, 97.637262855039, None, None, None, None, None]"
CC(C)N1CCCCC1,"[80.3908054989936, None, None, None, None, None, None, None, None, None, None, None, 92.0674929710117, None, None, None, 89.666016028011, None, 98.8100771760028, None, 97.5883171530199, None, None, None, None, None]"
C#Cc1ccc(C)cc1,"[None, 139.097409993982, None, None, None, 103.22146544603, None, None, None, None, 112.184804002014, 111.145649097998, 88.844606747016, None, None, None, None]"
OCCC1CCCC1,"[94.4695974230822, 85.7685576291133, 84.169037188121, None, None, None, None, None, 102.595211464113, 93.2359147291293, None, 96.937590320129, None, 92.5782852971132, None, None, None, None, None, None, None, None]"
O=c1cc[nH]c(=O)n1O,"[None, None, None, None, None, None, None, 87.7357983439976, None, 117.689940459026, 112.530561461033, 101.524681110033, 86.1249827410338]"
O=C1C=CC2(C=C1)CC2,"[None, None, None, None, None, None, None, None, None, None, 112.586409761999, 108.516386388002, None, None, 107.898917531991, None, None, None]"
OCC[C@@H]1C=CCC1,"[93.9029567960147, 85.6455658649958, None, None, None, None, None, None, 102.435824178016, 92.4816489110005, None, 97.1810638120137, None, None, 111.344569451031, 111.923760258031, 83.6758151140108, None, 95.4278036660172, None]"
CCc1ccc(CC)[nH]1,"[74.8542935920251, 108.033831966972, None, None, None, None, None, None, None, 99.5285749810079, None, None, 84.0516930050249, None, 117.348575563032, None, None, None, None, None, None, None]"
CC1(C)CCOCO1,"[84.4589463460311, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.5712455930072, None, 94.1043871850055, None, 93.2120693870112, None]"
CC1(C2CC2)OCCO1,"[87.3046996610159, 94.148940324, None, None, None, None, None, None, None, None, 102.737028498004, None, None, 106.374698171023, None, None, None, None, None, None, None, None]"
COC1CCC(N)CC1,"[84.524207282009, 85.9938333600439, None, None, None, 87.7138355290174, None, None, None, 94.5128955440442, None, None, 93.4749956580251, None, None, None, None, 89.6409156680387, 99.5837957730469, None, None, None, None, None]"
C#CCN1CCCC1=O,"[None, 115.080758036979, 83.5383906429298, None, None, None, None, None, None, 131.551614268985, 79.6214794650098, None, 92.0474126829911, None, 96.4801362589998, None, None, None]"
C1CC2(C1)CCNCC2,"[None, None, None, None, None, None, None, None, None, None, 97.9277995220188, None, 98.9782495880419, None, None, None, 98.8307849730219, None, 89.9923207080433, None, 94.153960396023, None, None, None, None]"
C=C[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, None, 108.926149765002, None, 105.038731510007, None, 107.81483132599, 107.393145277984, 82.7634170279959, None, 96.6959993549899, None, 97.2023991179955, None]"
CCCc1ccc(C)[nH]1,"[88.8377041479978, 73.2472430429805, 108.53521165799, None, None, None, 110.234506029909, None, None, 99.12822423902, None, None, 96.5215518530023, None, 84.4081181170168, None, 117.358615707007, 117.361753251999, 86.2078139290031, None, None, 88.7931510090033]"
CCN1CCCCC1,"[81.7738353349975, None, None, None, None, None, None, None, 99.3359297180306, None, None, 90.5037405430362, None, 90.8287902050002, None, 98.5283256350008, None, 97.7226040790375, None, None, None, None, None]"
CC1=CC[C@H](C(=O)O)C1,"[106.385993332959, None, None, None, None, None, 111.412340423003, None, None, 87.3856483219899, None, None, 113.062689093009, 85.2445876140094, None, None, 111.703504599017, 85.3525191619866, None]"
c1cnn2ccnc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.220193852004, 109.268142169994, 121.032053393006, 114.626441520985, 113.746673902994]"
CCN1CCCC[C@@H]1C,"[80.3939430439857, 77.6303934079717, None, None, None, None, None, None, None, 99.1972502289884, None, None, 90.4924453809933, None, 90.9273091180012, None, 98.5251880900087, None, 97.642910435989, None, 98.7259909700011, None, None, 99.3534999699863, None, None]"
OCCC1CC=CC1,"[94.5022278909998, 85.9819106890027, 84.3855277930025, None, None, None, None, None, 103.274176202004, 93.2647801430208, None, 97.4904257490173, None, 93.3093332820153, None, None, None, None, None, None]"
CC1OCC(C)(C)CO1,"[89.9402374610321, None, None, None, 89.6810762440443, None, None, None, None, 102.902690874014, None, None, 93.9977106550252, None, None, 101.009496221014, None, None, None, None, None, None, None]"
C#Cc1ccccc1C,"[None, 139.471405358, None, None, None, None, None, 105.029946383994, None, 128.724686224024, 112.120798083997, 111.559805038023, 111.096703396015, 111.109253576019, 89.7576323419224, None, None]"
C/C(=C/C(=O)O)C1CC1,"[None, None, 107.759610534022, None, None, 107.712547358998, None, None, None, 88.0332376100314, None, None, 110.31357216403, 111.866656939033, 93.9813954210307, None, None, None, None]"
OOC1CCCCC1,"[43.8810768610012, 71.7330638260224, None, None, None, None, None, None, None, 94.6622426860239, None, None, None, None, 97.7351542590058, None, None, None, None, None]"
CCCN1CCC[C@@H]1C,"[88.9355955519647, 79.0843317609749, 78.0119188800072, None, None, None, None, None, None, 100.063840158012, None, None, 96.8145985560115, None, 91.5786634599975, None, 89.5662420970132, None, 95.7189678420311, None, 96.116181039027, None, None, 99.4564114460118, None, None]"
CCc1ccccc1CO,"[78.2942979300077, 100.306058631971, None, None, None, None, None, 97.7269966419908, 84.0152974829741, None, 99.5436351970056, None, None, 86.6778181699935, None, 110.762241099039, 110.956141380013, 111.309428947013, 110.647406952008, 82.8117352210166, None, 103.870309752032]"
N#Cc1ccc(O)cc1,"[None, None, None, None, None, 114.114394176993, None, None, None, 112.873181375024, 112.565074456017, 91.187097844023, None, None]"
OCCC[C@@H]1CCCO1,"[98.0338485430008, 88.9701085470202, 92.351127039009, None, None, None, None, None, None, 105.177410999014, 92.4358407540092, None, 98.2779495440265, None, 97.3755916020219, None, None, 99.7174551900304, None, 96.5849302620206, None, 94.4978353280109, None]"
Cc1ccn2ccccc12,"[109.342188231986, None, None, None, None, None, None, None, None, None, None, 87.0831889840401, None, None, None, None, None, 113.429781858045, 112.000316356052, None]"
Cn1ccc(=O)c(C#N)c1,"[80.5683905459733, None, None, None, None, None, None, None, None, None, 93.5396290850403, None, None, 111.50019168303, 115.070090384042, 112.264497645027]"
Cc1cc(=O)cc(C)n1C,"[101.044636724961, None, None, None, None, None, None, None, 73.5195819489706, None, 90.4541673320186, None, None, 113.623682138984, None, None, None, None, 90.8200050790224, None, None]"
Cc1c(C)c(C)n(C)c1C,"[108.557174473042, None, None, None, None, None, 71.2919249990305, None, None, None, 87.9868019440416, None, None, None, None, None, 84.1313866480377, None, None, 90.3719636530122, None, None, None, None, None]"
OCCCC1CCCC1,"[94.868693147002, 85.2652954109928, 88.1675245360134, 82.860680923, None, None, None, None, None, 103.305551652031, 93.2290121300041, None, 96.3138463740273, None, 95.834429498025, None, 92.6749216830119, None, None, None, None, None, None, None, None]"
CC(=O)CC1OCCO1,"[85.4767659438869, None, 85.0720226389814, 80.5125422450073, None, None, None, None, None, 94.7927645580153, None, None, 94.1796882650294, None, 92.838074023028, None, None, None, None]"
C1CC[C@@H]2NCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.3956718900069, None, 97.8154754110171, None, 98.1599778520034, None, None, 94.0203009790038, 90.4227918819908, None, 98.0489087589984, None, 97.4239097950069, None, None, 97.3762191110203, None]"
CC1(C)COC(C)(C)OC1,"[88.8784922330018, None, None, None, None, 84.87874986697, None, None, None, None, 101.017653837994, None, None, None, None, None, 93.9029567960147, None, 99.699257429005, None, None, None, None, None, None, None]"
OC[C@@H]1CC[C@@H]2O[C@@H]2C1,"[95.6009961499723, None, None, None, None, None, None, None, None, None, None, 93.8734638730178, None, None, 97.9930604579967, None, 95.8978079070076, None, None, None, 96.6997644090161, None]"
Cc1cc(C)c(C)c(N)c1,"[102.35111046298, None, None, 101.136880547978, None, None, None, 104.673521272038, None, None, 89.6415431770371, None, None, 111.537842223007, 90.5363710110251, None, None, 88.1179513250315, None, None, 90.8306727320311, None, 111.722329869005]"
CC1(C)CCC[C@H](O)C1,"[86.2153440370197, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7696672540257, None, 96.5535548120285, None, 97.6673832870343, None, None, 103.408463128021, 97.9943154760292, None]"
CC1(C)C(=O)[C@@H]2CC=C[C@@H]21,"[79.6139493569932, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.7626607020491, None, 112.16848876802, 111.953880690026, None]"
CCCCN1CCCC1,"[89.1100430539879, 87.0888365649902, None, 77.5732900889732, None, None, None, None, None, 100.173026724022, None, None, 96.9727308240046, None, 96.9639456980268, None, 90.7051709319913, None, 89.5198064310235, None, 95.7221053870232, None, None, None, None, None]"
C#Cc1ccccc1OC,"[None, 137.43325612601, None, None, None, None, None, 102.419508944021, 68.3049821589741, None, 127.610857749018, 112.188569056005, 112.296500604017, 110.937943619023, 110.84444477801, 96.8497390600298, None, None]"
C/C=C(/C)c1ccccc1,"[99.9352008130157, None, 92.510514324999, 110.365027902007, None, None, None, None, None, None, 84.3303070010349, None, None, 106.122439553018, 87.1145644340323, None, None, 110.282824223036, 110.831267089007, 111.258600718034, None, None]"
O=C(O)CC1CC=CC1,"[None, 112.024161697992, 95.5991136230127, 81.8899244999897, None, None, None, None, None, 112.136485808993, 92.6943744619985, None, 93.8502460400051, None, None, None, None, None, None]"
c1cc2nncnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 108.137370952031, 114.493409613035, 109.613899629013, 106.798894255022]"
Cc1cc(O)cc(O)c1O,"[104.07927024904, None, None, 112.108247904029, None, None, 114.174007532021, None, 113.80314971303, None, 90.5307234300394, None, None, 112.537464060016, 81.5523246580217, 113.815699893034, 78.0238415510128, 72.8883078950307]"
C[C@@H]1CCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.004476148991, None, None, None, 96.225367605001, None, 87.4891873070138, None, 110.944218709007, 111.036462531989, 111.026422388014, 110.712040378987]"
C#Cc1cccc(C)c1C,"[None, 138.372637098992, None, None, None, None, 102.262631693989, None, 104.374826988007, None, 128.158045597028, 112.29148053203, 111.375317392025, 110.847582323002, 90.2859949200152, None, None, 89.0228193030298, None, None]"
CNc1c(C)cccc1C,"[70.0287493819737, None, None, None, None, None, None, None, None, None, 90.8306727319955, None, None, None, 89.8611713270177, None, None, 110.888370408006, 111.329509234998, None, None, None, None]"
CC1=CCc2ccccc21,"[107.734510174014, None, None, None, None, None, None, None, None, None, None, 88.5415198999965, None, None, 114.270016408993, 79.1226098100209, None, 110.993164410991, 111.149414151989, 111.020147297994, 111.279308515017]"
C[C@@H]1C=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.71456699101, None, None, None, 114.002070065992, 113.992657431015, 111.385985044998, 111.059680365001, 111.158826787001, 110.842562251014]"
O=C1C=C2CCCC=C2O1,"[None, None, None, None, None, None, None, None, None, None, None, 118.260346140013, 86.5391386809869, None, 97.6862085569867, None, 77.4572009240166, None, 111.783198241994]"
C1=C[C@H]2C3CCC1C=C[C@H]32,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.26576095102, 106.069101288045, None, None, 90.8996987220352, None, None, None, None, 106.783834039024, 106.069101288045, None]"
C#Cc1cccc(OC)c1,"[None, 138.202582160029, None, None, None, None, 102.089439210034, 70.5100487850427, None, None, 129.252421293012, 113.374561066042, 111.192084764024, 113.417231678042, 96.8541316230187, None, None, 114.795868951021]"
C1C2CC3CC1CC(C2)N3,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.8935358730061, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.5289614319959]"
CC1(C)CCCC(C)(C)N1,"[77.0254747320366, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.3043049220313, None, 98.4298067219998, None, None, None, None, None, None, None, None, None, 95.2144506060208]"
C=CCCc1ccccc1,"[None, 99.4526463919856, 64.0485886119839, 101.391649202013, None, None, None, None, None, None, 109.320225417041, None, 105.400176694022, 84.2368081600213, None, 88.0131573220464, None, 110.720197996038, 110.853857413022, 111.283701078042, None, None]"
CCCN1CCCC[C@@H]1C,"[88.6444313759507, 79.0109132079819, 78.220879376979, None, None, None, None, None, None, None, 99.8988052910006, None, None, 96.618188239008, None, 91.8484923299939, None, 89.338456329982, None, 98.5691137200048, None, 98.1568403070113, None, 98.6870854119923, None, None, 99.3290271190124, None, None]"
C[C@@H]1CCCCN1CCN,"[None, None, None, None, None, None, 83.6902478209387, 73.4549485219198, 86.8842686310073, None, 98.9945648220007, None, None, None, 98.3582706960021, None, 97.6052598960128, None, 98.7454437490233, None, 91.5353653389998, None, 91.5146575420164, None, 88.4248032260058, None, 99.9006878180315, None]"
C[C@H](N)CCc1ccco1,"[None, None, None, 75.7328061920186, 110.659329623013, None, None, None, None, None, 101.41925959805, None, None, None, 99.5116322380507, None, 99.4313110860395, None, 84.8919275560437, None, 118.279171410037, 119.324601404037, 117.876938141018]"
CCOc1cccc(N)n1,"[89.1025129460783, 74.8699813170212, 104.485268572049, None, None, None, None, 107.27454607707, None, None, 101.342075991066, None, None, 95.3242646810646, None, 115.000436885039, 110.385108190064, 113.596071743089, 95.0989889500626, None]"
CC(C)NC1CCCCC1,"[80.6832246930044, None, 81.8303111450332, 82.6724282230116, None, None, None, None, None, None, None, None, None, 88.4906916710178, None, None, None, 93.8991917420242, 88.5383823550401, None, None, None, None, 97.5958472610365, None, None, None, None, None]"
CC(=O)O[C@@H]1C=CC(=O)C1,"[95.5997411320111, None, 101.404199381981, None, None, None, None, None, None, None, 97.2613849640249, None, None, None, 112.647278135024, 115.301641205028, 94.3691959830147, None]"
CC[C@H](C)OC(=O)C1CC1,"[90.953664496006, None, None, None, 101.738661678957, None, 103.773045856957, None, None, None, 100.314843757985, None, None, 98.2045309909979, None, None, 101.718581391008, None, None, 107.246935680997, None, None, None, None]"
NNC(=O)c1cnccn1,"[84.8925550650421, None, None, 101.281835127004, None, None, None, None, None, None, 94.0008482000172, None, 84.6798295140442, 108.993293228011, 107.146534241036, 107.62532360804]"
CC(=O)CC1=CCCCC1,"[84.8850249569898, None, 70.9574627019831, 93.7065464790112, None, None, None, None, None, None, 94.5875691149984, None, None, 80.923560640004, None, 108.026929368025, 82.9253143500152, None, 97.39441687201, None, 97.3366860440131, None, 84.5091470660114, None]"
CCC1OCC(C)(C)CO1,"[92.0160372329633, 88.2233728369794, None, None, None, 89.6741736450261, None, None, None, None, 100.237660151037, None, None, 99.6157987320017, None, 94.1859633550136, None, None, 101.010123730013, None, None, None, None, None, None, None]"
C=CC(=O)c1ccccc1,"[None, 93.8728363640194, None, None, None, None, None, None, None, None, 110.205640616017, None, None, 108.997685790999, 111.204634943992, 111.173887002998, None, None]"
CCCCC[C@@H]1OCOO1,"[89.1759314989999, None, 88.1141862710053, 90.1360202690015, None, None, None, None, None, None, 100.139141238, None, None, 96.9645732070252, None, 97.4904257490173, None, 96.9313152300022, None, None, None, None, None, None]"
Cc1cc2ccccn2c1,"[108.660713457959, None, None, None, None, None, None, None, None, None, None, 90.3587859640098, None, None, None, 112.515501245, 111.887992245014, 113.572853910005, 113.578501490991, 118.942448423003]"
CC(C)=Cc1ccccc1,"[96.4669585700331, None, None, 113.812562348042, None, None, None, None, None, None, 85.1856017680157, None, None, None, None, None, 101.88298874902, 111.124313792016, 110.776673806038, 111.276170970025, None, None]"
Cc1[nH]c(=O)[nH]c(=O)c1O,"[110.247683719089, None, None, None, None, None, None, None, 118.400280647052, None, 84.992956505074, None, None, None, None, 84.0372602980614]"
O=C1CC[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, 91.2316509830175, None, 97.4684629340014, None, None, None]"
CCCC(CO)(CO)CO,"[88.1292464870387, 90.3820037969868, 87.434594024009, 87.7778414470341, 97.9554099180561, None, None, None, None, 100.314843758056, None, None, 96.0220546890506, None, 99.5091222020214, None, 93.5753970980213, None, 106.954516487022, None, None, None, None, None, None]"
O[C@H]1C=CC=C[C@H]1O,"[None, None, None, None, None, None, None, None, 107.131474025003, None, 110.105239175985, 109.601976958008, 109.622057245993, 110.083903870004, None, 107.143396696008]"
CC=C=CC(C)C,"[None, None, None, None, 76.1802201089948, None, 88.5452849540227, None, None, None, None, 82.7508668480276, None, None, None, None, None, None]"
CC(C)(N)CN,"[82.0988849969972, None, 88.8057011890073, 75.0456838370056, 89.0498021899973, None, None, None, None, None, None, 99.5655980120215, None, 90.887776050994, None, 98.0740091190064, None]"
CCC(C)(C)C(=O)OC,"[90.5840616950474, 77.107050902009, 79.1370425169845, None, 90.3769837249995, None, 99.6214463130232, 92.6862168450191, 100.316726285016, None, None, 98.8119597030337, None, None, None, None, None, None, None, 98.1179347490382, None, None]"
CCCC(C)(C)C(=O)O,"[89.3616741630303, 88.8320565669764, 77.044300001989, 78.5942472319638, None, 91.2335335100128, None, 110.248311227981, 100.205657192011, None, None, 97.2607574550265, None, 98.8163522660226, None, None, None, None, None, None, None, 111.894894843997]"
CCC(CC)(CC)C(=O)O,"[87.9296986250074, 76.5441753290033, None, None, None, None, 91.3163646980177, None, None, None, None, None, 96.0571951930333, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C(C)=O,"[None, None, 92.8280338789821, 85.0124092840249, None, 108.909834531007, None, 89.4413678060075, None, None, 95.5959760780206, None, None]"
C=CC#CC(C)(C)OC,"[None, 136.376530970003, None, 116.178271278026, 67.9548321370377, None, 68.674584960004, None, 111.173887003034, None, None, None, None, None, None, None, None, 94.8548879490369, None, None]"
C=C(N(C)C)N(C)C,"[None, None, 72.2858992550178, None, None, None, None, 111.576747780909, None, 90.7177211119953, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C(C(C)=O)=C(C)O,"[76.6652845660185, None, 97.1547084340089, None, None, None, None, None, None, 93.5904573140189, None, None, None, None, None, 92.5023567080196, None, None, 94.6409073800421]"
CC(C)C(=O)[C@H](O)C(C)C,"[78.572911925982, None, 84.3434846900016, None, None, None, None, 87.7138355290174, None, None, None, None, 85.3945622650231, None, None, None, None, 104.728114555007, None, None, None, None, None, None, None]"
CC(C)(C)C(=O)C(=O)O,"[73.2710883849916, None, None, None, None, 81.2417077030568, None, 106.099849229004, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)C(=O)C(C)(C)C,"[74.7614222599742, None, None, 71.6891381960263, None, None, None, None, None, 98.1147972040104, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(O)/C(C)=C(/C)O,"[None, None, None, 101.033969072024, None, 102.515517820993, None, 112.041731950019, None, 75.8576804830244, 89.0002289790512, None, None, 86.7550017770483, None, None, None]"
CCCN(N=O)C(N)=O,"[90.816867534066, None, None, 49.5631708560302, None, 76.8780101170165, None, None, 99.9251606690411, None, None, None, None, 96.9921836030625, None, 118.394005557068, None]"
CC=C(CC)CC,"[99.4752367159999, None, 95.1196967470103, 75.3443781210005, None, None, 85.002996649013, None, None, 106.381600770006, 84.8072138410079, None, 99.6063860970255, None, None, None, None, None, None, None]"
C/C=C(/OCC)N(C)C,"[99.1263417119891, None, 92.9052174860012, 49.8336272349894, 87.6950102590292, 90.7541166340104, 62.0022817630495, None, 83.3683357040381, None, None, 105.271537349026, None, None, 101.109270152012, None, None, 89.3729693250375, None, None, None, None, None]"
C=C(C)COC(=O)C(=C)C,"[None, 100.657463671976, 95.8714525290028, 81.7706977900054, 99.4463713020015, None, 101.628220095022, None, 104.708034267022, 110.816834382008, None, 89.0416445730179, None, None, 83.6833452220275, None, 110.382598154034, None, 88.6914945510102, None, None]"
C/C=C(/OC)N(C)C,"[99.3327921729672, None, 92.8041885370066, 48.5836293069708, 91.0747737329856, 62.0713077530179, None, 83.4950925220034, None, None, 105.420884491006, 95.6148013480088, None, None, 89.412502392009, None, None, None, None, None]"
C=C(OCC)N(C)C,"[None, None, 56.7613265949768, 89.9653378209687, 96.8861345820449, 68.8132644490106, None, 114.714920290011, None, 96.3113363380337, None, 101.522171074004, None, None, 91.7487183990318, None, None, None, None, None]"
CCO/N=C/C(=O)OCC,"[None, 63.4474349899678, 56.8554529449889, None, 99.8009138869981, None, 100.096470625965, 94.8799883089378, None, 101.547271434012, None, None, None, None, 106.091691611881, 95.8739625649965, None, 102.166622817018, None, None]"
C=C(C)COC(=O)C(C)C,"[None, 100.517529165008, 96.0735104269921, 81.28626084198, 99.9176305609888, None, 91.0364956840109, 81.7029268179981, None, 110.799891639015, None, 89.0529397350251, None, None, 83.6325169930132, None, None, None, None, None, None, None, None]"
CN(C)C(=O)N(C)C(N)=O,"[None, None, None, None, 90.9831574190029, None, None, 101.677793306003, None, 92.6950019710326, None, None, None, None, None, 94.6195720740246, None, None, 112.427649985007, None]"
CC(C)CC(=O)C(=O)O,"[88.341972038001, None, 79.4520520350096, None, None, 82.8481307429604, None, None, None, None, None, 95.122206783004, None, None, None, None, None, None]"
CCC[C@H](CC)C(=O)OC,"[89.5254540120092, 88.1581119009658, None, None, 89.8498761649749, None, None, 100.435952995, 93.6212052550127, 99.8172291210282, None, None, None, None, 97.7621371460091, None, None, 97.5550591760325, None, 100.427167869022, None, None, None, None, None]"
CCCC[C@H](CO)CCC,"[88.2534932690103, None, 85.717729399992, None, None, 94.174040684008, None, 85.533241753994, None, 100.063212649014, None, None, 96.0710003910341, None, 96.6803116300295, None, 94.9665845510045, None, None, 92.959810769006, None, 103.125456569022, 95.0318454870181, None, 96.4864113490197, None, 99.0453930510151, None, None]"
CCCCC[C@H](CC)CO,"[88.913005227986, 86.4512874209947, 87.0813064570092, 85.6562335180045, None, None, 87.209318293007, None, 94.0592065370126, 99.8435844989974, None, None, 96.8327963170012, None, 96.1099059490072, None, 96.3452218240194, None, 95.5282051060134, None, None, 95.4027033060092, None, 99.1181840950097, None, None, 92.9391029720227, None, 102.91461354502]"
CCC[C@H](C)CCCO,"[88.2729460479969, 86.5585914599735, None, None, None, 86.97588494499, None, 94.9477592810164, 100.173026724022, None, None, 96.1030033500246, None, 96.2699207440312, None, None, None, None, None, 94.4137491220092, None, 95.548285394034, None, 93.2007742250041, None, 103.417248254035]"
CCC/C(C)=C/CCO,"[88.9537933130257, 74.4332350529824, 96.1243386560064, 97.3291559359965, None, 101.537231290002, 72.7377057350185, 97.7546070379924, 99.3647951320291, None, None, 96.009504509011, None, 86.0220712650083, None, 86.8528931810152, None, None, 106.343322721031, 84.6710443880307, None, 93.7178416410184, None, 105.618549826006]"
C/C=C/[C@H](O)CCCCC,"[101.702266156977, None, None, None, None, 89.2267597279429, 87.3003070979557, 87.612179070953, 89.2424474529747, 87.0122804669695, None, None, 106.342695211961, 108.837670995975, None, 104.323998758993, 98.461182171992, None, 96.6583488149779, None, 97.3530012779719, None, 97.0963500969779, None, None, None, None]"
C/C=C/C(C)=C/CCO,"[101.223476790009, None, 111.921877731, None, None, 102.10700946199, 68.0753138650189, None, 82.6718007140132, None, None, 105.83504043103, 107.792868511009, 89.7852427379954, None, None, 106.731123283015, 80.04128298602, None, 93.8163605540193, None, 105.610392209027]"
CCCC=C=C[C@H](C)CC,"[90.1460604129761, 76.4506764879897, None, None, None, None, None, None, 90.6819530989786, 100.466700935994, None, None, 97.2670325450106, None, 85.4058574269946, None, None, None, None, 100.604125407003, None, None, 97.1867113929994, None, 99.9182580700228, None, None]"
CCCCCC[C@H](C)CO,"[None, 87.4088661549669, 86.9363518779828, 86.8604232889962, 86.7255088539801, None, None, None, 95.0745160989817, 100.058820086025, None, None, 97.0241865620174, None, 97.2820927610083, None, 96.3138463740273, None, 96.5441421770166, None, 96.0465275400245, None, None, 98.9813871329983, None, None, 93.9324497190116, None, 103.532082400995]"
CC/C=C/C(=O)OC,"[73.9914687170277, 102.006608021958, None, 106.584913685992, None, 100.132238638982, 94.2104362059874, 100.755982585012, None, None, 80.7516231740101, None, 107.696232125004, 111.859754340014, 97.6780509400073, None, None]"
CO[C@H](C)CCC(=O)O,"[86.658365391007, None, None, None, 84.4087456260152, 93.9004467599854, None, 109.708025979025, 96.0164071080292, None, None, None, 98.1631153970311, None, None, 96.6125406580223, None, 90.7221136750199, None, 111.540352259036]"
C=CC#C[C@H](C)OC,"[None, 136.522113057992, None, None, None, None, 86.874228486997, 111.208399998018, None, None, None, 102.598976518032, None, None, 95.903455488029, None, None]"
C=C/C=C/[C@H](C)C=C,"[None, 114.942078548044, None, None, None, None, None, 110.197482999038, None, 107.181674745019, 107.989278828013, 107.18104723602, None, 101.242302060033, None, None, 106.011370460013, 109.833527779029, None]"
C=CC(=O)OCCO,"[None, 105.159213237953, None, None, 96.8290312629751, 87.1434298479951, 97.2701700900027, 110.969946578014, None, 112.373056702003, 97.5920822070104, None, 94.8668106200067, None, None]"
CC[C@H](C)CCCO,"[88.309341570012, None, None, None, 86.9758849450257, None, 94.8448478049909, 99.1934851750336, None, None, 96.0898256610222, None, None, 99.1213216400374, None, None, 94.4645773510235, None, 95.6725321760057, None, 93.1882240450357, None, 103.294883999023]"
CO[C@H](C)CCCCCO,"[83.42355649597, None, None, None, 88.2371780350158, 86.5510613519925, 87.9347186969948, 85.6361532299839, 94.9188938669823, 94.5022278909998, None, None, None, 100.321746357003, None, None, 94.3886487620012, None, 92.457803569025, None, 91.8792402710233, None, 94.2462042190042, None, 89.9327073530154, None, 103.121691514996]"
CO[C@H](C)CCCCO,"[83.1769454589863, None, None, None, 86.9043489189923, 87.9905669979964, 85.6669011710133, 94.9716046229919, 94.579411498019, None, None, None, 100.243935241021, None, None, 93.3978120510416, None, 92.3605396740209, None, 93.8684438010305, None, 89.4294451350376, None, 102.733263444014]"
COC(=O)CC[C@H](C)OC,"[94.4294368470052, 101.138135566011, None, 94.8925384889775, 86.3847714669843, None, None, None, 83.9876870869725, 98.1355050010295, None, None, 92.8255238430241, None, 98.5791538640151, None, None, 100.295390978998, None, None, 94.4765000220291, None, None]"
C=CCCC(=O)OC,"[None, 99.3760902939649, 71.628269822966, 94.1589804680104, None, 101.630102621981, 93.1298657079691, 109.730616303004, None, 105.947364541996, 84.4972243950058, None, 92.657978940019, None, 98.2089235540225, None, None]"
CCCCCCC(=O)OO,"[None, 87.2162208919896, None, 88.816368842016, 85.6920015310212, None, None, 84.2091977640196, 50.7221799790289, 100.147298855015, None, None, 97.437087484045, None, 96.6250908380262, None, 97.6843260300272, None, 98.3990587810418, None, 92.2682958510398, None, 95.7829737600122]"
CO[C@H](C)CCCO,"[85.3889146840017, None, None, None, 91.2291409470239, 88.6080358540069, 97.8876389460132, 96.3646746030417, None, None, None, 100.472976026049, None, None, 97.4646978800466, None, 97.3806116740449, None, 92.8939223240297, None, 107.200500015043]"
C/C=C/CC(=O)OC,"[101.743054241981, None, 96.1682642860025, 79.3397279240078, None, 100.987533405998, None, 86.9777674720209, None, None, 106.43242899902, 108.980115539008, 79.4765248860191, None, 98.2296313510415, None, None]"
C#C[C@H](O)CCCCC,"[None, None, None, None, 89.8548962369978, 87.1471949019855, 87.6510846289618, 89.2800979930223, 131.42862250501, None, 105.140387968, 98.4969501850087, None, 96.5290819610189, None, 97.3686890030037, None, 97.0831724080111, None, None, None, None]"
CC(C)(C)OOC=O,"[None, None, None, None, 42.4321585799854, 77.3894299520451, None, 100.695741721022, None, None, None, None, None, None, None, None, None]"
CCCC(=O)O[C@H](C)CC,"[89.6252279430427, 85.0324895719742, 93.0351118489943, None, 102.164112780988, None, None, None, 90.923544063975, None, None, None, 97.8117103570266, None, 92.6021306390174, None, None, 101.679675833034, None, None, 98.1869607390066, None, 100.321746357039, None, None]"
C#CCC(=C)C,"[None, 112.166606241007, 86.3176280040112, None, 99.9577911370122, 131.579224665005, 78.197661544002, None, 110.611638939009, None, 88.6864744790229, None, None]"
C=CCOCC(C)(C)O,"[None, 96.1155535299929, 70.9342448690061, 88.2742010659937, 83.8609302690072, 85.7961680250079, None, 99.0353529070048, 109.733126339033, None, 107.297136401013, 80.1310167730075, None, 96.0860606070317, None, None, None, None, None, None, None, 105.451632431999]"
C=CCCC(C)(C)N,"[None, 98.296774813979, 75.0444288190088, 80.216357997006, 81.4481581639993, None, 86.3050778240428, 109.515380716012, None, 105.727736392016, 83.4511668920073, None, 97.8455958430124, None, None, None, None, None, None, None, 99.2279981700178, None]"
C=C(C)COC=O,"[None, 100.700134283975, 96.4067177059712, 82.7634170279959, 100.73025471597, None, 110.883350336018, None, 89.146438576003, None, None, 84.0102774110225, None, 98.0677340290222]"
CC(=O)/C=C/C(C)=O,"[None, None, 92.9667133679886, None, None, None, None, 93.9901805470442, None, None, None, None, None, None, None]"
CC(C)C[C@H](C)CCCO,"[86.7368040159873, None, 85.0393921709924, None, None, None, 87.0518135340123, 84.7306577430229, 94.9929399290093, None, None, None, 94.529210778003, None, None, None, 96.3671846389997, None, None, None, None, None, 94.1464302880064, None, None, None, 92.7307699840136, None, 103.490039298029]"
C=C(C)COC(C)=O,"[None, 100.531334363044, 96.1030033500246, 81.3176362920078, 100.357514369984, 94.7237385680113, None, 110.821854454031, None, 89.0334869560385, None, None, 83.6802076770354, None, 97.2733076350304, None, None]"
C=CC#CC(=C)C,"[None, 135.442797578006, None, 133.057008360001, None, None, 111.19333978202, None, None, 111.278681006019, None, 89.3127284610112, None, None]"
CCC/N=N/CCC,"[90.5062505789942, 77.1980397069932, 53.2510412489934, None, None, None, None, 99.5317125260357, None, None, 97.8876389460132, None, 83.7981793690229, None, None, None, None, None, None, None, None]"
C=CC#CC=C,"[None, 136.042696182007, None, None, None, 111.195222308998, None, None, None, None, None]"
C=CCCC#CC,"[None, 100.925410015013, 63.8521782949804, 124.093669803981, None, 125.907170814004, 109.269397187991, None, None, 85.2715705010126, None, 87.8110994239858, None, 90.2690521769866, None, None]"
N#C/C=C/C=C/C#N,"[None, None, None, 119.406177574009, None, None, None, 106.469452030033, 110.596578723029, None, None]"
C=C(C)CCCCCCC,"[None, 98.0024730930086, 96.2812159060027, 75.6782129089781, 87.2607740309842, 87.6510846289618, 87.7069329299635, 87.4427516409527, 89.1571062288691, 110.382598153999, None, 88.0997535640061, None, None, 85.7120818190062, None, 96.7894981960035, None, 97.2576199099987, None, 96.6244633289921, None, 97.2306370230312, None, 96.9721033150062, None, 100.089568027018, None, None]"
C=CC#CCOC,"[None, None, None, 116.773777318985, 67.5827192999785, 84.5549552229671, 111.245423028996, None, None, 76.8510272300133, None, 95.6744147030009, None, None]"
C#CCCCCCC=O,"[None, 125.016735543005, 78.1179679009892, 89.4840384180068, 88.3865251770311, 82.1647734420092, 84.7093224370411, None, 131.433642577033, 88.4812790360059, None, 97.0944675700183, None, 97.5456465410206, None, 97.8719512210172, None, 88.8841398140232, None, 88.6293711600244]"
CCCN=C=NCCC,"[90.5363710110251, 81.4318429299692, 73.8440041020076, None, None, None, None, None, 99.2204680620011, None, None, 99.1370093650335, None, 90.3518833650272, None, None, None, None, None, None, None, None]"
C=CCCCCO,"[None, 99.3880129650061, 73.154371711001, 88.1844672790062, 85.4184076069986, 94.7927645579797, 109.552403747026, None, 105.845708084003, 83.7034255100125, None, 94.9571719160283, None, 95.1153041840214, None, 91.1048941650165, None, 102.292124617022]"
C=CCCCO,"[None, 98.0005905660134, 74.539284074, 85.8620564700199, 94.6992657170374, 109.371681155018, None, 105.664357983033, 82.2733324990205, None, 96.8597792040401, None, 92.7665379970303, None, 103.667624345045]"
C/C=C/C=C/C(N)=O,"[103.380225222986, None, 116.915594353019, None, 100.786730526042, None, None, 80.7503681560489, None, None, 107.589555595023, None, 109.559306346044, 109.948989435023, None, None]"
O=C/C=C/C=C/O,"[None, 100.60161537101, None, 120.486748071992, None, 113.696473183014, None, 112.081265017026, None, 110.644269407016, 110.10963173901, 77.6071755750304]"
CCCC=C=CCCC,"[90.385768851013, 76.664029547986, None, None, None, None, None, None, 99.9646937360126, None, None, 97.2670325450106, None, 85.9750080900201, None, None, None, None, None, None, None, None, None, None]"
N#CC/C=C/CC(=O)O,"[None, None, 93.3143533540026, None, 96.724864769024, 80.6964023820425, None, None, 80.025595261024, None, 109.181545928035, 108.568469635049, 81.4142726780135, None, 112.550641749018]"
Nc1cnncn1,"[110.727728104019, None, None, None, None, None, None, 103.432935978995, None, 106.278061785017, 107.903310094945]"
O[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, 103.959416030021, None, 85.3242812570222, None, 108.512621334011, 108.719071795025, 82.8594259050032, None, 98.4737323520316, None]"
C=CC/C=C/CCCCC,"[None, 85.398954827905, 86.1061574709744, None, 99.7055325189535, 74.0642597609509, 88.091595946991, 87.4396140959606, 89.2443299799699, 109.563071399999, None, 106.695982778997, 74.29518307301, None, 107.266388459983, 106.513377659994, 83.8929332279977, None, 97.4257923220022, None, 97.1754162309923, None, 97.0643471379873, None, None, None, None]"
O=c1ccccn1O,"[None, None, None, None, None, None, 65.3048616299867, None, 114.74378570401, 110.422131221006, 115.452870874003, 114.467681743993, 87.7351708349992]"
C[C@@H]1CC[C@]2(C)CN12,"[None, None, None, None, None, None, None, None, None, 100.733392261034, None, None, None, 96.8215011550297, None, 96.3834998730298, None, 98.788741870021, None, None, 103.371440097008, None]"
C1=CCC1,"[None, None, None, None, 110.292236857995, None, 90.6179471809975, None, None, None]"
C=C(CC#N)C1CC1,"[None, 89.8674464170018, None, None, 107.94974576097, None, None, None, 110.536337859003, None, 82.1453206630226, None, 94.4444970630029, None, None, None, None]"
C=C(C1CC1)C1CC1,"[None, 104.151433784072, None, None, None, None, None, None, None, 109.398036532987, None, 93.5578268460657, None, None, None, None, None, None, None, None, None]"
CC(C)C1OCCO1,"[90.1153124719111, None, 85.2571377940134, None, None, None, None, None, None, None, None, 96.6426610900175, None, None, None, 92.7270049299874, None, None, None, None]"
O[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, 103.784968527998, None, 110.169245094002, 107.884484824992, 83.6162017590187, None, 97.6711483409891, None, 97.9742351880086, None]"
Cc1cnc[nH]1,"[111.885482209021, None, None, None, None, None, 88.187604824034, None, None, 115.700736929019, 115.046872551029, None]"
CC1=CC[C@H](C)N1,"[108.065834925962, None, None, None, None, None, None, 87.6962652769904, None, None, 115.804903423006, 81.1406787539909, None, None, 100.733392260998, None, None, None]"
O[C@@H]1CC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, 103.427288398009, None, 96.3194939550131, None, 95.8557648040068, None, None, 105.423394527035, None, None]"
C1=CC2CC1C2,"[None, None, None, None, None, None, None, 114.110629123003, None, 107.55943516301, None, None, None, None, None]"
Cc1nc(C)c(C)[nH]1,"[108.981998066039, None, None, 108.570352161937, None, 111.286211114, None, None, None, None, None, None, None, None, 86.2806049730333, None, None, None]"
C/C(=C\C#N)C1CC1,"[None, None, None, None, 108.589804940995, None, None, None, 87.4364765510042, None, None, 105.835040430994, 91.4738694570124, None, None, None, None]"
C[C@@H]1CC[C@@H]2CN12,"[None, None, None, None, None, None, None, None, 100.765395220024, None, None, None, 96.8585241860433, None, 95.9975818380411, None, None, 103.239663207019, None]"
Cc1c[nH]cc1C,"[None, None, None, None, None, None, None, 89.551809390014, None, None, 117.807912151014, None, None, None, None, None]"
C[C@H]1CCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, 95.0199228160125, None, 94.5800390070174, None, 95.0450231759848, None, None, 99.4495088469936, None, None]"
CC[C@H](C=O)C(C)C,"[87.6284943050188, None, None, None, None, 86.2655447570356, None, 99.683569704009, None, None, 96.1186910750207, None, None, 86.6596204090038, 93.2503474360216, None, None, None, None, None, None]"
Cc1ccnc(N)c1C,"[101.904951564036, None, None, None, None, 106.213428358038, None, 103.777438420017, None, 91.6922425890317, None, None, 112.944717401022, 106.032078257032, 95.2897516860447, None, 88.3513846730485, None, None]"
CC(C)N=C1CCC1,"[75.5978917570382, None, 74.437627616007, None, None, None, None, None, None, None, None, 84.5348749350178, None, None, None, 89.5743997140283, None, 98.9362064850411, None, None, None]"
CC1(C)COCCO1,"[86.2435819419841, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.1393988720041, None, 95.5200474889983, None, 94.1891009000057, None]"
C[C@@H]1CCC(=O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.614165551014, None, None, None, 97.4891707310205, None, 90.0600916800148, None, None, 100.651816091026, None, None, 97.6165550580199, None]"
CC1=N[C@H](C)CCC1,"[92.9045899769671, None, None, None, None, None, None, None, 92.1214587450182, None, None, None, 101.030204018033, None, None, 97.9899229130047, None, 96.8949197080227, None, 87.5349954640052, None]"
Cc1c(N)cccc1N,"[103.608010990017, None, 104.325253776954, None, None, None, None, None, None, 88.1173238159974, None, None, 90.7704318680049, None, 112.375566738032, 110.668114749027, None, None, None]"
CC[C@@H]1C[C@@H]1C(C)=O,"[86.4374822229582, None, None, None, None, 84.146446863964, None, None, 99.0899461900096, None, None, 94.729386148997, None, None, 109.972834776999, None, None, 95.0174127800189, None, None]"
CC(=O)CC1=CCCC1,"[84.4947143589765, None, 69.5662752489999, 98.215826153005, None, None, None, None, None, 94.5480360480268, None, None, 78.9895779020001, None, 112.360506521999, 83.2233811250117, None, 95.2301383310168, None, 84.5769180380186, None]"
C=C[C@@H]1COCCO1,"[None, None, None, None, None, None, None, None, 109.62519479102, None, 108.350724012028, None, 95.8557648040068, None, 95.7729336160375, None, 95.7095552070192, None]"
Cc1ccc(C)c(N)n1,"[99.7990313600028, None, None, None, 104.893149421983, None, 107.147161749999, None, None, 90.7239962020151, None, None, 112.846825997019, 110.211915706001, 89.2844905560112, None, None, 95.3845055450195, None]"
CC(=O)n1ccc(C)c1,"[90.4723650930084, None, 85.7698126470031, None, None, None, 109.177780874008, None, None, 97.1823188300105, None, None, 116.888611466016, None, 89.5041187059917, None, None, 117.249429140997]"
O=Cc1ccc(C=O)o1,"[None, 104.173396598981, None, None, None, None, None, None, None, None, 119.661573736971, None, None]"
O=C1CCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, 90.198143660023, None, 98.0357310700317, None, 99.3811103660236, None, None, 104.818475851028, 92.3373218410082, None]"
C1=C[C@@H]2CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, 108.223339685028, 108.101602939015, None, 96.9231576130228, None, 95.9316933930291, None, None, 84.0498104780297, None, 100.720214572031, None]"
CO[C@@H]1CN=CNC1,"[82.7176088709689, None, None, None, None, None, None, None, 95.2972817940257, None, None, None, 84.5612303130226, None, 102.861275280012, 95.6480593250318, 90.8771083980209, None]"
C[C@@H]1CC(=O)[C@H](O)CO1,"[None, None, None, None, None, None, None, None, None, 100.147926364049, None, None, None, 91.813351826047, None, None, 105.363781172043, 95.8074466110217, None]"
C[C@@H]1C=CCC(=O)O1,"[None, None, None, None, None, None, None, None, 101.658340527017, None, None, None, 110.635484281002, 108.869673955002, 80.9229331310056, None]"
C#CCN1CCOC1=O,"[None, 116.353973798011, 80.4792842679843, None, None, None, None, None, None, 131.842778444999, 80.4930894660208, None, 91.9984669810077, None, None, None]"
C1CC(NC2CC2)C1,"[None, None, 81.3929373719961, 91.9852892920053, None, None, None, None, None, 98.4448669380331, None, None, None, 91.1023841290229, 90.410869211021, 97.9780002420348, None, None, None, None, None, None]"
O=C1CCCC/C1=C/O,"[None, None, None, None, None, None, None, 121.891113214013, None, 88.4530411310416, None, 96.7179621700414, None, 97.2902503780233, None, 85.5752848570306, None, None, 95.2696713980597]"
CCn1ccccc1=N,"[88.043277754006, 69.5336447809753, None, None, None, None, None, None, None, 101.448125012013, None, None, 91.3891557420122, None, 114.462661672042, 115.117781068028, 109.879963445019, 112.595822397047, 98.1442901270073]"
CCC1=C(O)CCC1=O,"[78.3727365550237, 108.54148674801, None, 118.485621871015, None, None, None, None, None, 98.44612195603, None, None, 87.7872540820104, None, 83.5227029180051, 86.7562567950095, None, 93.1769288830286, None]"
C[C@@H]1C=CC[C@H](C)C1,"[None, None, None, None, None, None, None, None, 100.88022936702, None, None, None, 108.084032687023, 107.617793500023, 83.7260158339911, None, None, 100.430932923013, None, None, 97.8637936040021, None]"
C/C(=C\C(C)(C)O)C1CC1,"[None, None, 92.5889529499793, 70.0525947240205, None, 83.5565884039908, 103.833286720983, None, None, None, 87.6391619580276, None, None, 105.890888731996, None, None, None, None, None, None, 105.846963102, 93.7310193300208, None, None, None, None]"
O=C1C[C@H](CO)OC[C@@H]1O,"[None, None, None, None, 99.5982284800104, None, None, None, None, None, 92.9052174860725, None, None, 91.42053119204, None, 107.182302254053, 95.8049365750281, None, None, 105.210668976037]"
CC[C@@H]1CCCCC1(C)C,"[87.1032692720251, None, None, None, None, None, None, 85.1278709400187, None, None, 98.9700919710269, None, None, 95.3161070640138, None, None, 95.8494897140226, None, 97.0354817240245, None, 96.7487101109995, None, 97.4590502990252, None, None, None, None, None, None, None]"
CC(C)C[C@](C)(O)C1CC1,"[84.6478265549823, None, 84.8950651010358, None, None, None, None, None, None, None, None, None, None, 91.9802692200179, None, None, None, 96.263018145013, None, 100.94047023101, None, None, 104.152688802033, 105.246436989018, None, None, None, None]"
CC1Cc2ccccc2C1,"[86.3006852610183, None, None, None, None, None, None, None, None, None, None, 100.419637761005, None, None, 93.4147547939989, None, None, None, None, None, None, None, None]"
N[C@]1(C(=O)O)CC=CCC1,"[None, None, None, 112.84431596099, None, None, None, None, None, None, 103.19699259502, None, None, 86.0948623090029, None, 111.411085405006, 109.206018779009, 83.1305097930322, None, 98.3250127190147, None]"
COCOc1ccccc1,"[86.4431298039797, 89.4068548110233, 73.1430765490295, 100.843206336006, None, None, None, None, None, None, 96.8942921990243, None, None, 95.9047105059902, None, 112.673633513028, 110.921628385029, 111.967685888027, None, None]"
Cc1cccc(C=O)c1O,"[106.625701771031, None, None, None, None, 106.522162786007, None, None, 120.970557510983, None, 90.000478324987, None, None, 110.630464209015, 112.486635831037, 111.810808637995, None, 94.5442709940007]"
CC/C=C/c1ccccc1,"[71.4569598659705, 98.9738570249817, None, 114.79775147798, None, None, None, None, None, None, 100.401440000016, None, None, 79.1031570309987, None, 105.649925275998, 102.541245689999, 109.959029578998, 110.806166728999, 111.390377608022, None, None]"
C1CCC(NC2CC2)CC1,"[None, None, None, 79.4489144899461, 92.9648308409934, None, None, None, None, None, None, 97.6328702920144, None, None, None, None, None, 91.2416911270278, 91.3301698960185, 97.9635675349999, None, None, None, None, None, None, None, None]"
Cn1cnc(=O)n(C)c1=O,"[None, None, None, None, None, None, None, None, None, None, 95.8614123850282, None, None, None, 95.277201506005, None, None]"
Cn1cnc(=O)c(N)c1N,"[59.5041684339718, None, None, None, None, None, None, None, 108.511993825013, None, 93.4034596319917, None, None, 103.016897512011, 80.7516231740101, None, 74.5355190200095, None]"
COOc1ccc(O)cc1,"[67.5551089039769, 13.6796961999904, 82.4835480140248, None, None, None, 112.215551943008, None, None, None, 97.5544316669984, None, None, 112.46090796203, 111.668364095034, 83.8828930840231, None, None]"
C[C@@H]1CCCCN1CC#N,"[None, None, None, None, None, None, 78.3972094059619, None, None, None, 104.140138622029, None, None, None, 98.9876622230182, None, 100.109020806005, None, 98.84961024301, None, 93.7504721090073, None, 81.8334486900253, None]"
NNCCN1CCCCC1,"[66.0766977000355, 64.4934924930377, 71.6295248410342, None, None, None, None, None, None, None, 79.191635800025, None, 77.3103638180307, 87.0562060970369, None, 92.1484416320214, None, 89.9358448980432, None, 97.437087484045, None, 96.6872142290477, None, None, None, None, None]"
C1CCC(NC2CCC2)C1,"[None, None, None, 79.4049888599857, 84.5788005649782, None, None, None, None, None, None, None, None, None, None, None, None, 87.9259335710169, 92.604640675011, 90.3468632930042, None, None, 99.201642792013, None, None, None, None, None]"
CC1(C)C=NC=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 108.587922414, 111.261110754028]"
CCCCNNCCCC,"[89.1796965530618, 86.8064575150254, 77.5820752149511, 61.6414640880331, 59.9616224950296, None, None, None, None, 100.134748675047, None, None, None, None, 96.5403771230261, None, 87.6096690350663, None, 73.0545977800389, None, None, None, None, None, None, None, None, None, None]"
C#CCOc1ccccc1,"[None, 118.393378047998, 55.5502342250026, 101.446242484982, None, None, None, None, None, None, 132.015343420027, 84.3604274330302, None, 110.438446455, 110.83001207101, 112.139623354021, None, None]"
OC1(C2(O)CCC2)CCC1,"[99.7017674649987, 83.8239072379937, None, None, None, None, None, None, None, None, None, 99.8668023320101, None, None, None, 96.4431132279863, None, None, None, None, None, None, None, None, None]"
COC(=O)C1(O)CCCC1,"[None, 101.493305660006, None, 89.6308755239927, 87.7608987039699, None, None, None, None, None, 98.5785263550167, None, None, 106.522790295006, None, None, None, None, None, None, None, None]"
C[C@H](O)COC(N)=O,"[None, None, None, 95.870197511006, 100.511254074988, 108.155568713021, None, 101.350861117044, None, None, None, 106.927533600018, 98.1072670960294, None, 114.276919007976, None]"
NCCCC(=O)NO,"[89.5085112690163, 84.5769180380186, None, 92.204289933023, None, 81.6753164219965, 75.3299454140013, 98.7215984070122, None, 90.773569412997, None, 95.776071160994, None, 92.3078289180113, None, 86.4619550740035, 80.3192694729959]"
CC(=O)C(C)(C)C(C)(C)C,"[81.9131423329668, None, 76.7343105559869, 76.179592600032, None, 66.8397486439995, 81.7863855150015, None, None, 94.0579515190157, None, None, None, None, None, None, None, None, 99.683569704009, None, None, None, None, None, None, None, None]"
C[C@](N)(CC(=O)O)C(=O)O,"[None, None, None, 92.3348118050145, None, 108.806923055017, None, None, 107.764003097011, 95.9473811180251, None, None, 104.873069134033, None, 90.3361956400668, None, 111.380337464012, None]"
CC(C)CC(C)(C)C(=O)O,"[87.2519889050063, None, 86.6702880620125, 76.5517054369843, 77.4615934870412, None, 90.4177718100035, None, 110.34996768601, None, None, None, 94.6622426860239, None, None, None, 98.3061874490266, None, None, None, None, None, None, None, 111.70224958102]"
CC(=O)CC(C)(C)C(C)=O,"[86.8880336850335, None, 84.7432079230268, 71.5931293189834, 77.2469854089767, None, 81.8045832760268, None, None, 95.0512982660403, None, None, 92.4709812580275, None, None, None, None, None, None, None, None, None, None]"
C=C(OC)N(C)C,"[None, None, 55.5414490990248, 97.2588749279955, 68.6325418570032, None, 114.95149118302, None, 97.9152493420148, None, None, 91.7857414300454, None, None, None, None, None]"
C=C(OCC)N(CC)CC,"[None, 97.7571170740217, 54.749532740991, 89.072392513976, 95.2100580430319, 67.2764949080026, 80.5263474430081, None, None, 112.387489409037, None, 95.0726335720221, None, 101.431809778018, None, None, 92.1791895730151, None, 99.9402208850031, None, None, None, None, None, None, None]"
N#CCC(N)=C(C#N)C#N,"[None, None, 95.8890227810298, 122.294601501029, None, None, None, None, None, 84.4005880090358, None, 101.280580109043, None]"
CC[C@H](C)C(=O)OC,"[90.3644335450312, None, None, None, None, 100.308568668, 93.6532082140032, 100.234522606009, None, None, 98.1229548210255, None, None, 100.390772347007, None, None, 98.1198172759977, None, None]"
CCC(CC)=C(CC)CC,"[74.4344900710149, 94.9515243350069, None, None, None, None, None, None, None, 99.8140915760361, None, None, 84.214845345041, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCC1(CO)CCCCO1,"[None, 84.1935100390236, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.119189767035, None, 96.8026758850059, None, 98.8803581840037, None, 94.1018771490119, None]"
CCN(CC)C[C@H](C)O,"[82.0160538089923, 76.8999729319967, None, None, 80.5451727129963, None, None, None, 99.3560100060513, None, None, 92.0681204800458, None, None, None, None, None, None, 95.9235357760497, None, None, 101.357763716027, None, None, 103.605500954023]"
C/N=C(\C)CC(C)=O,"[74.8411159030584, None, 89.5110213050456, 80.8551621589984, 73.9883311719999, 85.1786991689974, None, 85.9530452750399, None, None, 91.6069013650332, None, None, 87.2281435630309, None, 95.3525025860289, None, None]"
CCC/C=C(/C#N)C(=O)O,"[90.063856734041, 70.565897085973, 104.495308715988, None, None, None, 97.7734323079805, None, 111.001322028006, 100.279703254002, None, None, 96.846601515002, None, 78.4806681030365, None, 106.197740633006, 114.034073025018]"
CC(C)NC(=O)C(C)C,"[83.3513929610452, None, 96.9037048340362, 98.4429844110379, None, 85.5859525100393, 82.2701949539927, None, None, None, None, 93.0846850600475, None, None, None, 107.606498338016, 89.462703112025, None, None, None, None, None, None]"
CCCCN(N=O)C(N)=O,"[89.0648624060307, 89.1263582880181, None, None, None, None, 76.9633513410507, None, None, 100.16988917903, None, None, 96.7643978360312, None, 97.919014395934, None, 96.7863606510114, None, 118.407810755033, None]"
O=C1CN1,"[None, None, None, None, 97.2758176709884, None, None]"
CC(=N)CC(C)=O,"[90.1667682100309, None, 86.2253841809944, None, 85.7578899760332, None, 92.8901572700392, None, None, 90.7779619760929, 87.6498296110363, None, 94.8260225350384, None, None]"
CC[C@H](O)C#CC=O,"[92.2695508689653, None, None, None, None, 114.716802817006, None, 99.6798046500185, None, None, 98.4869100409983, None, None, 105.305422835012, 86.3364532739993]"
CC(C)=CC[C@H](C)C=O,"[98.1612328700359, None, None, 99.7381629870495, None, None, None, None, 87.3084647150421, None, None, None, None, None, 106.603738956051, None, None, None, 100.680681505024, None, None, 88.1668970270506]"
CCCCCCCC(C)C,"[89.2179746020364, 87.4747546000146, 87.6799500429959, 87.6510846289975, 86.8240277670167, 87.4929523610043, 85.5583421140377, 87.2758342470175, None, 100.134121166049, None, None, 97.0486594130269, None, 97.285230306036, None, 97.2237344240486, None, 96.0038569280252, None, 96.4506433360386, None, 97.2513448200502, None, 94.9490142990489, None, None, None, None, None, None]"
C#CCCCCC#C,"[None, 124.982850057019, 78.8000701840149, 90.83506529502, None, None, None, None, 88.5371273370433, None, 99.3026717410433, None, None, None, None, None, None]"
CCCCNC=O,"[88.9130052279504, 88.5597176609506, 82.4998632479836, None, 99.9301807409927, None, 100.355631842989, None, None, 96.739924984986, None, 97.8230055189981, None, 92.8568992929448, None, None, 93.8427159319885]"
C#CCCCCCCO,"[None, 124.68352826399, 78.2083291969751, 89.2192296199976, 86.6144397609752, 87.7188556010047, 85.5815599470147, 94.6735378479953, 131.567301994017, 87.9428763140098, None, 98.5615836120238, None, 96.5704975550214, None, 95.771678598005, None, 97.0549345030111, None, 93.0501720650276, None, 103.740415389004]"
CN(C)CCCNN,"[76.3138795260497, None, 78.8734887370078, 79.2462290830655, 79.9584517979795, 66.8560638780296, 66.4212001410218, 91.7317756560389, None, None, None, None, None, 90.6486951220269, None, 96.2454478930217, None, 90.2608945600429, None, 77.5243443870255, 80.1266242100543, None]"
CC(=O)NCCNC(C)=O,"[89.0090141049933, None, 99.3572650239768, 101.188963794989, 79.6597575140202, None, None, None, None, 97.2820927610083, None, None, 108.264127769997, 90.5369985200235, None, None, None, None, None, None, None]"
C#CCCOC=C,"[None, 125.219420949992, 78.5917371960058, 68.567908429988, 102.448374357984, None, 131.606835061024, 89.5850673670371, None, 97.5638443020103, None, 108.793117857017, None, None]"
C1CC2(CCN1)CC2,"[None, None, None, None, None, None, None, None, None, 90.9919425450163, None, 97.6611081970144, None, None, None, None, None, 94.3491156950297, 107.25195575302, None, None, None]"
CC(C)C1CCC1,"[88.0539454070148, None, 87.6743024619745, None, None, None, None, None, None, None, 95.3274022259853, None, None, None, 97.2249894420098, None, None, 98.6971255560026, None, None, None]"
NC1=NCCC1,"[109.032198785984, None, None, None, None, None, 101.054676869007, None, None, None, None, None, 90.2226165109969, None]"
CCN1CCNC1=O,"[None, 91.2573788519169, None, None, None, None, None, None, 100.19185199401, None, None, 91.603136311007, None, 90.3374506579923, None, 91.215335749023, None, 103.331907030001]"
OCCc1cnc[nH]1,"[97.7985326680242, 76.5272325860104, 113.436684456992, None, None, None, None, None, 103.430425943002, 95.327402226021, None, None, None, 115.408317735008, 115.056912695004, 93.0018538720069]"
C/C(=C\C=O)C1CC1,"[97.5763944820143, None, 96.9758683689967, None, 105.480497845998, None, None, None, 86.8271653120088, None, None, 109.181545927999, 86.1130600699926, 89.7494747250143, None, None, None, None]"
CC(=O)[C@@H]1CC1(C)C,"[85.2169772180078, None, None, None, None, 96.7744379800059, None, None, 95.0123927080316, None, None, None, 110.559555692015, None, None, None, None, None, None, None]"
O=CC1CCCC1,"[None, 80.5269749520066, None, None, None, None, None, 88.3607973080248, 82.9629648900271, None, None, None, None, None, None, None, None]"
C1=CCONC1,"[None, None, None, None, None, None, 109.037846367005, 109.676650529033, 81.2611604820077, None, 84.2713211550411, 81.0954981060336, None]"
CNC1=NCCC1,"[85.685098932003, 105.855120719015, None, None, None, None, None, 92.0624728990244, None, None, 98.3745859300322, None, None, None, None, 90.8940511410495, None]"
C=C1CN1CC,"[None, None, None, 70.9336173599899, 86.5924769460128, None, 108.883479153002, None, 100.379477185, None, 93.7272542759946, None, 100.838186264001, None, None]"
C[C@@H]1O[C@@H]1CO,"[None, None, None, None, 92.5500473920062, None, 98.1078946050278, None, None, None, None, 89.2066794400293, None, 104.13951111303]"
C=COC(=O)O,"[None, 106.048393490955, 81.9922084669812, None, 115.272775790994, 113.501317884008, None, 112.744542030028, 113.41158409702]"
Cc1cnc(CO)[nH]1,"[111.81520120102, None, None, None, 105.65306282099, 83.7944143149968, None, None, 87.8751053420026, None, None, 115.791098225005, 80.6549867880044, None, 102.659217381987, None]"
O=N/C=C1/C=CC=CN1,"[None, 71.3785212409902, None, None, None, None, None, None, None, None, None, None, None, 112.897026717035, 63.0069236720099]"
Cc1cnc(N)c(C)c1,"[104.534214273961, None, None, None, 107.027935039943, None, 104.519154057999, None, None, 88.8157413330176, None, None, 106.172640272998, 94.227378949016, None, 89.5078837600179, None, None, 110.277176642015]"
N[C@@H]1CC(=O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 102.694357886041, None, None, 94.468342405014, None, 120.94796718704, 107.607125847015]"
N[C@@H]1CCC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, 101.295640325005, None, None, 100.625460713021, None, 91.8001741370089, None]"
Cn1cnc(=O)[nH]c1=O,"[102.772796511021, None, None, None, None, None, None, None, None, 95.9216532490188, None, None, None, None]"
CC1(C)CC(=O)C=C(N)C1,"[86.4293246060145, None, None, None, None, None, None, 108.429790146006, None, None, None, None, None, None, None, None, 92.8525067300273, None, None, 92.6661365569984, None, 88.2120776750079, None]"
Cc1ccnn1C(N)=O,"[113.127950029023, None, None, None, None, 101.426162197032, 109.149542969008, None, None, 90.2583845240136, None, None, 119.214159819995, 114.961531326995, None, None]"
C1CCC(NC2CC2)C1,"[None, None, None, 76.4255761279817, 92.1917397529834, None, None, None, None, None, None, None, None, None, None, None, 88.7216149830055, 90.548293681995, 98.0137682550158, None, None, None, None, None, None]"
C[C@@H]1CC(=O)CC(C)(C)C1,"[None, None, None, None, None, None, 86.2391893789952, None, None, None, 100.709546919023, None, None, None, 90.0814269860323, None, 90.7484690530247, None, None, None, None, None, None, None, 98.2352789320273, None]"
C1=CC2(CC1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 111.789473332014, 111.633223591016, 95.0902038240135, None, 83.7981793690229, None, None, None, None, None, None, None, None, None]"
c1ccc(C2CC2)cc1,"[None, None, None, 110.658074604981, None, None, None, None, None, None, 111.482621431003, 110.791734022, 110.043115785, 96.834051334998, None, None, None, None, None, None]"
COc1ccc(C#N)cc1,"[71.9006087289918, 103.402188038002, None, None, None, None, None, None, None, None, 97.3021730489933, None, None, 113.904178662025, 112.572604564034, None, None]"
N#Cc1cccc(CO)c1,"[None, None, None, None, None, None, 99.2537260390241, 84.237435668984, None, None, 113.237764103995, 111.713544742991, 111.596828069001, 82.6178349400068, None, 102.894533256999, 113.075866782012]"
O=C(O)c1ncc[nH]c1=O,"[None, None, 95.5576980290102, None, None, None, None, None, None, None, 109.942086836005, 111.989021194045, 111.79323838604, 97.0323441789968]"
CC(=O)C=C1CCCCC1,"[81.7016717999656, None, 95.38827059901, None, None, None, None, None, None, None, 94.6904805909882, None, None, 105.917244110001, 80.943640927989, None, 97.6002398239898, None, 97.4822681320023, None, None, None, None, None]"
CNCc1ccccc1C,"[84.1546044810505, 72.1867528330184, 93.8276557160265, None, None, None, None, None, 102.71883073705, None, 91.3853906880217, None, None, 94.072384226015, 78.9155318400444, None, 110.614776484019, 111.21781263303, 110.958023907044, 112.117033030043, 90.9066013210535, None, None]"
CC(=O)C1=C(O)CCCC1,"[None, None, 110.203130580024, None, 119.31707129602, None, None, None, None, None, 95.1353844720064, None, None, 90.7045434230286, 85.8720966140303, None, 97.6014948420223, None, 97.546274050019, None, 86.8234002580183, None]"
Cc1cccn2ccnc12,"[107.842441722027, None, None, None, None, None, None, None, None, None, None, 88.1662695180165, None, None, 111.932545384045, 113.570971383046, 113.874685739028, 119.773897848044, 114.539217770027]"
CN1CCN(CC#N)CC1,"[83.722878288999, None, None, None, 75.2100911950186, None, None, None, None, None, 92.3172415530232, None, None, 92.1754245190603, None, 93.4404826630409, None, 79.7419611930267, None, None, None, None, None]"
CC1CCCCCCCC1,"[85.1460687010085, None, None, None, None, None, None, None, None, None, 101.028949000037, None, None, 90.157355575019, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1C(=O)C=C[C@H](N)C1=O,"[103.570360450005, None, None, None, None, None, None, None, None, None, 95.4673367330244, None, None, 113.771146754004, 110.915980804007, None, 100.054427523036, None]"
Cc1ccc2nccn2c1,"[105.55642643502, None, None, None, None, None, None, None, None, None, None, 89.9025869210201, None, None, 111.665226550042, 114.03344551602, 114.508469829033, 119.763230195035, 113.739143795049]"
N#CCCCc1cc[nH]c1,"[None, None, 84.8417268359565, 81.0867129800201, 109.091184632013, None, None, None, None, None, 92.1591092849944, None, 98.2089235540225, None, 88.8828847959907, None, 117.895763411006, 116.996543013993, 95.6668845950199, 118.091546219011]"
Cc1ccc2c(c1)CCC2,"[102.395036093012, None, None, None, None, None, None, None, None, None, None, 89.340966366047, None, None, None, None, 110.870800156014, 86.843480546039, None, None, None, 86.8441080550374, None]"
C/C(C=O)=C/c1ccco1,"[None, 94.937091627972, None, None, 123.615507945976, None, None, None, None, None, 84.8605521060159, None, None, None, None, 118.425381006989, 118.784943664008, 118.025030265001]"
COc1cc(C)cc(C)c1,"[68.4631144270386, 101.726739008023, None, None, 102.230628735035, None, None, None, None, None, 96.4644485340394, None, None, 113.392758827032, 89.7601423780231, None, None, 111.904934988043, None, None, None, None]"
NNCCN1CCOCC1,"[66.0277519980521, 65.3412571520018, 73.2472430430162, 79.2819970960109, None, None, None, None, None, None, 79.7664340440006, None, 77.2306701750179, 86.6546003370165, None, 88.4762589640186, None, 91.9877993279989, None, 95.4936921110292, None, None, None, None, None]"
Cc1ccn2ccnc2c1,"[104.049777326043, None, None, None, None, None, None, None, None, None, None, 88.2873787550318, None, None, 113.698355710045, 113.387111246011, 119.834766221033, 114.501567230015, 114.280056553039]"
O=C(CO)N1CCCC1=O,"[None, 89.0090141049933, 101.046519251992, 105.460417557977, None, None, None, None, None, None, 81.0045093010137, None, 114.662837043, 94.2430666740478, None, 96.6351309820009, None, 92.5726377160561, None]"
C=C[C@H](CCC)OC(C)=O,"[None, None, None, 89.265037776989, 89.3754793610312, None, 100.905329727028, 94.3001699930106, None, 109.783954568012, None, 107.086920886008, None, 97.9805102780284, None, 97.2739351440289, None, 100.234522606009, None, None, 97.3260183910044, None, None]"
N#Cc1cc(N)ccc1O,"[None, None, None, None, 105.776682094035, None, None, None, 115.365019614011, None, 113.564696293026, 90.9706072390345, None, 111.775668134048, 114.837284545023, 82.8186378200348]"
C=C/C=C/c1ccccc1,"[None, 115.162334207023, None, None, None, None, None, None, None, None, 110.273411588025, None, None, 107.176654673031, 104.084290321027, 110.042488276037, 110.905940660033, 111.41547796803, None, None]"
CC[C@H](O)CNCCO,"[90.2050462590412, None, None, None, 85.329928838008, 84.7193625810514, 81.0509449670391, 96.6081480950333, 99.6747845780668, None, None, 97.6918561380438, None, None, 103.519532221062, 92.4069753400464, None, 92.7050421150429, 91.4067259940749, None, 92.65986146705, None, 105.578389250072]"
CCC(=O)OCCN=C=O,"[86.8742284869613, 95.3079494469987, None, 102.244433932964, 97.2155768070335, 83.0395209879409, 94.6321222539929, None, None, 100.659346198971, None, None, 91.7342856920326, None, 97.4665804069705, None, 93.4160098119957, None]"
CCCc1nnc(N)o1,"[89.835443458047, None, None, None, None, None, 117.374930941037, None, None, 99.9038253630236, None, None, 97.1314906010318, None, 86.372221287016, None, 90.3901614140376, None]"
CC(C)(C)N=O,"[56.8611005259746, None, None, 39.455255883975, None, 99.6484292000264, None, None, None, None, None, None, None, None]"
C#CC(C)(C)C,"[None, 120.675628280997, 76.2090855229932, None, None, 131.324456010988, 101.732386588991, None, None, None, None, None, None, None, None]"
C#CC(C)(C)CC,"[None, 121.192695696993, 76.6972875250091, None, 74.3560514459989, 90.7095634950159, 131.274882800006, None, None, None, None, None, None, 98.2039034819995, None, 99.4438612660078, None, None]"
CC(=O)[C@](C)(O)NO,"[85.4353503499915, None, None, None, None, None, 64.2180160420198, 94.0981120950214, None, None, 102.029825855042, None, None, 106.765636278035, 84.6252362310393, 72.6253816240168]"
C=C[C@](C)(O)CC,"[None, None, None, None, None, 91.4977147989878, 109.321480435038, None, 107.472211412034, 102.059946287037, None, None, 105.503088170048, 99.0309603440159, None, 99.0152726190555, None, None]"
C=CC(C)(O)C=C,"[None, 79.58696646999, 61.0867461319712, None, None, None, None, None, None, 102.118304623997, None, None, 106.32324243301, None, None, None]"
C=CC(C)(C)CO,"[None, 98.6387672190073, 74.9691277389849, None, 71.2712172019757, 97.7608821279765, 108.861516337987, None, 105.744679135008, None, None, None, None, None, None, 93.9726102950172, None, 103.609893517012]"
CN(C)C(C)(C)C,"[77.0882256319851, None, 73.788155801006, 81.7324197409594, None, None, 89.9916931990092, None, None, None, None, None, 99.3898954920371, None, None, None, None, None, None, None, None]"
CC(C)[C@H](O)C(C)(C)C=O,"[86.4914479969647, None, None, None, None, 78.4599603059818, None, 78.4643528689707, None, None, None, None, 93.6205777460142, None, None, None, None, 102.709418102003, None, None, None, None, None, None, 88.775580757012]"
C#CC(C)(CC)CC,"[None, 121.808282025973, 76.706700160021, 74.5800721589684, None, None, None, 131.248527422001, 100.104000734018, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(C)(C)CC,"[85.991950833013, 84.8486294350104, 84.7752108820174, 84.6365313930108, None, 82.6837233849831, 89.1125530899816, 101.178296142016, None, None, 92.3768549080154, None, None, None, None, None, None, None, 96.1337512910183, None, 99.0435105240198, None, None]"
C=CC[C@](C)(O)/C=C/C,"[None, 102.817977159014, None, None, None, None, None, 101.633240167009, 109.623312263989, None, 105.890888731996, 87.0612261690243, None, 101.811452723023, None, None, 106.462549431015, 107.617793500023, 106.560440835018, 87.0229481200139, None, None]"
C#CC(CC)(CC)CC,"[None, 121.440561752009, 74.739459444994, 88.9669710020281, None, None, None, None, 131.222172044032, 96.7568677280146, None, 99.1752874140082, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(C)(C)CC=O,"[None, 94.5524286109801, 72.3743780239728, None, 64.1678153220039, 83.7360559779658, None, 108.882851644004, None, 105.882731115017, None, None, None, None, None, None, 90.3299205500113, None, 87.2268885449984]"
C=CC(O)(C=C)CCCC,"[None, 80.3826478819072, 72.9717665919983, None, None, 59.1320555969838, 89.3855195050058, 86.8020649520008, 88.8395866750287, None, None, None, 106.733633319044, None, None, None, 98.1342499830326, None, 96.4738611690157, None, 96.6884692470446, None, 100.141023765031, None, None]"
CC(C)N=O,"[58.1644367190013, None, 39.2839459269973, None, None, None, None, 64.0172131619917, None, None, None]"
C/C=C/CC(C)(C)C=O,"[101.813962758981, None, 98.8903983279784, 58.6783665900235, 75.2000510509726, None, 80.4102582780159, None, 86.5692591130179, None, None, 106.452509287005, 105.961797249031, 83.5101527380367, None, None, None, None, None, None, None, 87.3034446430191]"
CC(N)=C(C#N)C#N,"[107.730117610989, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)C(C)C,"[87.8857729949756, None, None, None, None, None, 85.0356271170376, None, 99.4231534690244, None, None, 95.7961514490503, None, None, 98.902948508018, None, None, None, 98.017533309042, None, None, 93.3883994160297, None, None, None, None, None, None]"
CCC(=O)C(=O)C(=O)CC,"[83.4179089149843, None, None, None, None, None, None, None, None, 100.609145479026, None, None, 87.3536453629994, None, None, None, None, None, None]"
CC(=O)C(=O)C(C)=O,"[72.9303509979958, None, None, None, None, None, None, 93.7542371630335, None, None, None, None, None]"
C[C@H](O)C(CO)[C@H](C)O,"[None, None, None, 90.1686507370261, 98.2898722149964, None, None, None, None, None, None, None, None, 98.7090482270439, 92.5098868160362, None, 106.050276018022, None, None, None, None, None]"
N[C@H](C(=O)O)[C@H](N)C(=O)O,"[None, None, None, 114.431913731012, None, None, None, None, None, 100.524431764026, None, None, None, None, None, None, None]"
CC[C@H](C)N(C)C,"[88.9663434930297, None, None, None, 77.7665628610203, None, 100.097725644033, None, None, 96.3427117880258, None, None, 99.9634387180158, None, None, 89.7846152290326, None, None, None, None, None]"
C=CC(O)C=C,"[None, 82.0009935929947, 72.1528673470326, None, None, None, None, None, 68.1863829580239, None, None, None, None]"
C=CC[C@H](C=C)C(=O)OC,"[None, 100.004854312018, None, None, None, None, None, 100.637383383991, None, 109.510988153023, None, 106.079768941019, None, None, None, 106.680922563035, 109.620802228031, None, 98.3306603000005, None, None]"
CCC[C@H](C)[C@H](C)CC,"[88.4850440900321, 86.0910972549767, None, None, None, None, None, 87.8594176169708, 100.184949395027, None, None, 96.4211504130061, None, 96.1318687640231, None, None, 98.887260783022, None, None, None, 98.976367061011, None, None, 96.0132695630015, None, 99.3955430730228, None, None]"
C=C(C=O)CC,"[None, 95.2169606420144, None, None, 78.4085045680047, 110.686312510016, None, None, 88.8841398140232, None, 100.190596976049, None, None]"
C#C[C@H](C)CC,"[None, None, None, None, 91.362172855009, 131.385324383995, None, 101.792627452999, None, None, 98.3651732950025, None, 100.213187300009, None, None]"
COC(=O)C=O,"[None, None, None, 79.3353353610189, None, 98.1919808110296, None, None, 88.8590394540153]"
C=C(C#N)C#N,"[None, None, None, None, None, 113.748556430025, None]"
C#CC(=O)OC,"[None, 121.091039239036, None, None, 94.505992945026, 132.119509914014, None, None, None]"
CCCCCC(=O)C(C)C,"[87.8117269330199, 87.6272392868793, 88.149326774988, 82.6115598499513, 83.0916042349877, None, 81.4694934699811, 79.0284834600089, None, 100.156083980993, None, None, 97.1528259070136, None, 97.328528426998, None, 98.0043556200039, None, 89.5129038319696, None, 85.8250334390064, None, None, None, None, None, None]"
C=C(C)C(=O)NCO,"[None, 100.915997380036, 97.0103813640166, None, None, None, 93.5986149309984, None, None, 88.7423227800246, None, None, 109.660335295039, 94.2393016200216, None, 105.481125355032]"
C=C(C)C(=O)OC[C@H](C)O,"[None, 103.951258412971, 101.920639288997, None, 99.2367832959956, 96.111160967004, None, None, None, 110.503079882015, None, 88.725380036996, None, None, 98.0162782910095, None, None, 101.449380030009, None, None, 106.366540554008]"
C=CO[C@H](C=C)CC,"[None, 101.773174674012, None, None, None, None, 90.5144081959736, 114.307666949005, None, 107.628461152996, None, 106.810816926028, 109.386113862018, None, 98.7881143610226, None, 100.334296537007, None, None]"
N#CC[C@H](N)C(=O)O,"[None, None, None, None, None, None, 107.516764550957, 91.4450040430139, None, None, 100.734019770032, None, None]"
CC(=O)C(=O)OC(C)C,"[86.5516888610266, None, 79.6083017760074, None, None, 96.0088770000126, 88.5390098640029, None, 93.4423651900362, None, None, 96.9946936390205, None, None, None, None, None, None]"
C=CC[C@H](C#N)C=C,"[None, None, None, None, None, None, None, 109.378583754037, None, 106.493297372009, 86.3220205670357, None, None, 107.021032441032, 110.017387916029, None]"
CCOC(=O)/C=C/N(C)C,"[88.9814037089917, 92.4703537489934, None, None, 111.521526989012, None, 104.288230746012, None, None, 101.294385307044, None, None, 95.2834765960605, None, 113.021273499042, 105.887123678041, 90.8990712130368, None, None, None, None, None]"
CC[C@H](C)ON=O,"[None, None, None, None, 40.190696431973, None, 100.432187941009, None, None, 97.9516448639943, None, None, 101.645162838015, None, None]"
C=CC[C@H](O)C=C,"[None, 100.708291901026, None, None, None, None, 109.384858844021, None, 105.597842029023, 85.3644418330278, None, None, 104.593827629025, 107.664856675012, 109.505340572038, None]"
CCOC(=O)CCN,"[90.087074567018, 93.9945731099617, 100.806183304993, None, 93.3827518349726, 78.2422146829965, 86.6953884220205, 101.435574832009, None, None, 96.0622152650206, None, 92.8211312799995, None, 90.9486444240186, None, 99.6421541100065, None]"
CC(C)OC(=O)C=O,"[88.6645116639714, None, None, None, None, 78.6431929340186, None, None, None, None, 97.014146418007, None, None, None, 88.5578351340267]"
CCN(CC)CCNN,"[81.1042832319758, 75.294804909983, None, None, 75.4065015119864, 71.7707143659987, 65.7114874619945, 66.6954215740072, 99.597600971012, None, None, 90.2150864030159, None, None, None, None, None, None, 92.5406347569943, None, 86.9733749089964, None, 77.8882996069983, 80.5602329289939, None]"
CCCC(=O)CCC(=O)O,"[89.7563773239612, 82.7157263439736, 83.2371863229769, None, 83.1361573740179, 79.0523288019843, 93.8232631530376, None, 110.915980804007, 100.314216249022, None, None, 97.6887185930161, None, 89.3823819600137, None, 89.6641335010158, None, 91.9808967290164, None, 112.821725637011]"
CCCN(C)N=O,"[88.1938799139825, 78.225271939968, 69.1696895610025, 68.8691127499766, 45.37517579001, None, 100.355004334026, None, None, 95.8061915930249, None, 89.0228193029941, None, 89.2524875970207, None, None]"
C=COCC(CC)CC,"[None, 102.849352609006, 67.252022056993, 86.7662969390198, 86.6677780259832, None, None, None, None, None, 108.306798382032, 96.2253676050367, None, 96.3740872380179, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C(C)C(=O)O,"[95.2564937090216, None, None, None, 101.279952600009, None, 106.564833398007, 84.161507080033, None, None, None, None, None, 86.9137615540399, None, None, 108.068344962027]"
CCC(=O)NCCN,"[86.6169497970045, 87.5707634769862, None, 98.2597517830011, 98.2133161170114, 76.5855909230414, 88.469356365036, 100.549532124034, None, None, 91.9012030860392, None, 106.436821562044, 89.744454653027, None, 88.8301740400168, None, 97.6912286290454, None]"
COC(=O)CCCO,"[94.2079261699938, 102.39503609294, None, 95.2345308940058, 87.7339158170024, 88.3131066240025, 97.3630414219822, 98.4950676580134, None, None, 92.4427433530274, None, 97.9384671750276, None, 91.7104403500215, None, 105.745934153005]"
C=CC(=O)NCCN(C)C,"[None, 99.8103265219743, None, None, None, 75.6185995540216, None, 79.6359121719734, None, 109.627077318016, None, 108.663851002986, None, 89.3723418160034, None, 91.1883528619842, None, 92.5544399549951, None, None, None, None, None]"
CC/C(C)=C/COC(C)=O,"[75.7284136290297, None, 97.4433625739935, None, 98.1731555410058, 77.5902328320018, 101.277442564016, 94.3114651549821, None, 99.6396440740129, None, None, None, None, 86.8516381630184, None, None, 108.016889224015, 80.8815175370388, None, 97.2795827250146, None, None]"
CCCOC(=O)C=O,"[90.6380274690181, 88.4731214189909, None, None, None, 79.0335035319962, None, 100.400184982019, None, None, 97.8154754110171, None, 95.9461261000283, None, 88.7134573660261]"
C=CC(=O)OCCC,"[None, 104.263130386004, None, None, 95.4679642419871, 87.850632490993, 90.4158892830083, 110.757221027016, None, 110.916608313041, 95.8952978710496, None, 98.0388686150238, None, 100.238915169034, None, None]"
CC[C@H](C)CCCC(C)=O,"[88.8665695620319, None, None, None, 87.6561047010205, None, 84.4721240349979, 85.2452151229722, None, 99.1847000490201, None, None, 96.6746640490081, None, None, 99.5561853770096, None, None, 97.0373642510198, None, 97.5594517390214, None, 89.8900367410161, None, 95.102126495019, None, None]"
CCCC[C@H](C)C=O,"[88.7831108650286, 87.1164469609918, 88.2378055440143, None, None, None, None, 100.159849035019, None, None, 96.6784291030342, None, 96.8754669290362, None, 97.7596271100154, None, None, 99.9948141680436, None, None, 87.7006578400507]"
C=C/C=C/C(C)(C)O,"[None, 113.933671585057, None, None, None, None, 77.1986672160273, 110.177402711017, None, 107.391890260023, 106.872312808015, 107.710664832039, None, None, None, None, None, None, 104.907582129017]"
C=CC[C@](C)(O)C=C(C)C,"[None, 100.66813132502, None, None, None, None, None, 97.3348035170179, None, 109.298890111024, None, 104.305800998039, 85.6505859370188, None, 100.87207175004, None, None, 106.500199971027, 106.515887696023, None, None, None, None, None, None]"
CC(C)(C)CC(N)=O,"[85.9298274419915, None, None, None, 87.0267131740044, 99.8417019720021, None, 101.567979230995, None, None, None, None, None, None, None, None, None, None, None, None]"
C=COC(C)(C)C,"[None, 99.7224752620178, 65.2314430769937, 85.946142675986, None, None, 113.325615364023, None, 103.887252495025, 100.217579863016, None, None, None, None, None, None, None, None]"
C=C(C)C#CC,"[None, None, 133.670712162003, None, 124.531043577, 111.202124907998, None, 89.1658913550074, None, None, None, None, None]"
C=COC(C)C,"[None, 101.855378352983, 67.3524234969892, None, None, 110.565203273001, None, 106.595581339, 95.3945456889941, None, None, None, None, None, None]"
C/C=C/[C@H](O)C=C(C)C,"[None, None, None, None, None, None, 97.1622385419899, None, 86.8805035770168, None, None, 105.996310244015, 108.422887547024, None, 103.476861609027, 108.186316654015, 87.6855976240173, None, None, None, None, None]"
C=C(C)/C=C/C,"[None, 99.3290271189945, 112.189824074001, None, 101.337055919008, 110.988144339003, None, 90.8745983619916, None, None, None, 105.903438912, 82.6686631690033, None, None]"
C=C(C)OCC,"[None, 102.814839614022, 100.913487344043, None, 89.4520354590162, 117.597069127011, None, 91.4776345110385, None, None, 95.3637977480361, None, 101.431809778054, None, None]"
CC(C)(C)CCC=O,"[86.1827135690664, None, None, 84.22990556111, 81.7506175021274, 83.1851030761083, None, 99.9345733041243, None, None, None, None, None, None, None, None, 97.6579706521294, None, 87.320387386119, None, 89.0108966321312]"
CCCN(C)C,"[88.4643362929774, 79.4112639500055, 79.0548388380137, 78.732926721006, None, 100.060075104004, None, None, 96.3408292609949, None, 91.2078056409885, None, 91.5253251949894, None, None, None, None, None]"
C=CC=C(C)C,"[None, 114.664719570013, None, 98.4097264340149, None, 110.212543215018, None, None, None, 81.7895230600114, None, None, None, None, None]"
CC(C)(N)C#N,"[73.2572831870265, None, 78.2566473900314, None, None, None, None, None, None, None, None, 102.357385553035, None]"
C=CCC(C)(C)OC(C)=O,"[None, 101.182061196007, 72.969884064896, 87.7903916270024, None, 93.1562210860095, 100.15169141804, 93.1053928569952, None, 109.440707145022, None, 104.847341265027, 86.3395908190271, None, None, None, None, None, None, None, 97.2858578150344, None, None]"
CC(=O)OCC(C)(C)C,"[94.6409073800421, None, 100.001089257992, 95.2571212180201, 85.9662229640423, 87.4766371270099, None, None, 97.2839752880392, None, None, 97.0957225880151, None, 101.192101340017, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/O,"[None, None, 98.9311864129824, None, 112.133348263966, 94.8919109800147, None, None, 106.380345752009, 107.908330167039, 85.4554306380121]"
CC[C@H](C)C[C@H](C)CC,"[88.3545222180406, None, None, None, None, None, None, 88.4047229379852, 99.2342732600376, None, None, 96.1318687640231, None, None, 99.1646197610351, None, None, 95.4529040260251, None, None, 99.1840725400217, None, None, 96.1186910750207, None, 99.2248606250257, None, None]"
CC(=O)CCC#N,"[86.7179787459991, None, 85.1994069660522, 77.924067620015, None, None, 95.0544358109611, None, None, 92.5343596670101, None, 92.3799924530432, None]"
C[C@H](N)CCCO,"[None, None, None, 92.5801678240015, 89.0014839969767, 99.339067262987, 100.97686575299, None, None, None, 100.986905897, None, 96.4010701250211, None, 96.4512708450014, None, 91.6326292340039, None, 105.213806520993]"
CCCN=O,"[88.8289190220021, 56.8692581429897, 39.3780722769915, None, 100.60161537101, None, None, 94.9898023839994, None, 66.195924410002, None]"
CCOC=C(C)C,"[None, 58.4116752649121, 99.3139669029434, None, 101.799530051946, None, 101.476362916941, None, None, 93.7510996179701, None, 106.791991655897, 85.4322128049638, None, None, None, None, None]"
C=C(C)CC=C(C)C,"[None, 98.6362571830136, 82.1465756809838, 87.5958638369942, None, 97.8845014009855, None, 110.368792955998, None, 88.9205353360027, None, None, 75.5062754430198, None, 106.867292735992, 87.3298000209882, None, None, None, None, None]"
C=C(C=C(C)C)C=C(C)C,"[None, None, None, 95.6907299369954, None, None, None, None, None, 110.808049255994, None, 97.459677807988, 82.4659777619978, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C/C=C/O,"[None, 101.634495185006, None, 114.827244401013, None, 113.187563384051, 109.736891393024, 87.8387098200231]"
C=C(C=O)N(C)C,"[None, None, None, None, 72.0976465550294, None, 112.197354181982, None, 90.0142835230235, 90.4121242290178, None, None, None, None, None]"
C[C@H](O)C#CCO,"[None, None, None, None, 119.501558941982, None, 102.65419731, None, None, None, 105.013631150035, 81.5811900720201, None, 103.932433143018]"
C#COCC,"[None, 115.591550362992, 54.8110286229784, 91.6740448279885, 123.660688594004, None, None, None, None, None]"
C#CCCO,"[None, 126.263595925996, 77.477908721, 97.5763944819965, 134.020862183975, 90.1134299449872, None, 94.5160330890006, None, 104.869931588988]"
C#CCCCCO,"[None, 125.670599920995, 77.8199011260283, 90.0224411400386, 86.4826628710225, 95.4830244580204, 131.452467847022, 88.534617301014, None, 96.6746640490438, None, 97.5287037980277, None, 91.5723883700133, None, 104.814083288039]"
CCC/C=C/CO,"[89.6704085909999, 74.1709362909313, 100.043759869991, None, 97.4584227899911, 81.1927620009664, 100.071997774991, None, None, 97.3730815659212, None, 84.0046298300011, None, 106.182052907974, 108.031321930978, 80.8275517629967, None, 103.431680960998]"
O=CCCCCC(=O)O,"[None, 84.3717225950017, 82.7075687269586, 88.9249278990629, 85.9825381980011, 95.2244907499954, None, 111.890502281008, 88.76052054105, 89.2437024710428, None, 98.2145711350439, None, 98.6230794940469, None, 91.8039391910351, None, 112.660455824026]"
N#CNNC#N,"[None, None, 44.1057250830047, None, None, 79.5085278450453, None]"
C[C@H](O)CCCCO,"[None, None, None, 88.8803747600327, 88.3250292950081, 87.0612261690243, 96.3508694050052, 100.987533405927, None, None, None, 103.577263049023, 94.8567704760321, None, 93.823890662036, None, 94.9734871500228, None, 91.3069520630414, None, 103.116671443009]"
C=COCC=C(C)C,"[None, 102.203018338997, 51.5624145299764, 98.4674572620118, None, 98.5509159590151, None, 115.738387468995, None, 108.290483148001, None, None, None, 87.2501063780111, None, None, None, None, None]"
C/C=C/OCC,"[105.974974937998, None, 100.678171468995, 63.5327762140021, None, 86.4588175290114, None, None, 111.118666211031, 108.078385106038, None, None, 101.418004580017, None, None]"
CC#CCCCO,"[125.83186973398, None, 122.775273394992, 77.563877453997, 87.4684795100304, 94.9640745150109, 90.1460604130118, None, None, None, None, None, None, 92.8606643470423, None, 103.656956692036]"
C/C=C/CCCO,"[101.362783788014, None, 98.5760163189874, 74.2468648799893, 85.9561828199963, 94.8787332910123, 86.5824368020203, None, None, 106.38599333303, 106.635114406008, 82.0750396550217, None, 96.8710743660116, None, 92.9610657869672, None, 103.737277844012]"
C#CCCCC(C)=O,"[None, 125.782924031997, 79.4263241660032, 85.459823201001, 84.932088131978, 85.8118557499683, None, None, 88.7404402530293, None, 98.7466987670201, None, 91.0402607380014, None, 95.1316194180159, None, None]"
NC(=O)N/N=C/C(=O)O,"[106.755596133989, None, 90.2031637319746, None, None, None, None, 110.676899875005, 114.354730123993, None, None, 107.698742160997, 113.324360345991]"
CCC#CCC,"[78.6394278799924, 123.423490191979, None, None, None, 101.102995061974, None, None, None, None, None, None, None, None, None]"
C=C(C)/C=C/C=C(C)C,"[None, None, 113.54900856803, None, 115.73273988801, None, 98.4994602210023, None, 111.006969609027, None, 91.0321031210219, None, None, None, 104.933309998024, 95.4202735580005, None, None, None, None, None, None]"
C=C/C=C/C/C=C/C,"[None, 115.081385546013, None, None, 80.7020499629926, None, 101.568606739994, 110.186815346029, None, 107.084410850015, 108.112270592023, 107.674269310023, 70.3801544220139, None, 107.479741520015, 107.032327603039, 86.8114775870127, None, None]"
NCCOCCOCCN,"[None, 80.3393497609809, 86.4876829429742, 86.3784963770002, 82.5726542919782, None, None, None, None, 99.4739816980031, None, 90.712701040008, None, 94.5775289709881, None, 94.5379959040165, None, None, None, None, None, None, None, None, None]"
C#CCC#CCCCCC,"[None, 110.435308909972, 110.686312509981, None, None, 78.1098102839741, None, 87.9347186969591, 89.4175224639963, None, 79.1772030929901, None, None, None, 98.6707701779978, None, 97.6673832869986, None, 97.0612095929952, None, 100.134748675011, None, None]"
NCCCCCNO,"[86.5127833030178, 81.0879679980526, 88.3695824340026, 88.0727706770386, 84.1928825300252, 70.624255423004, 66.0723051370109, 99.3503624250299, None, 90.3443532570462, None, 92.5927180040411, None, 90.1466879220459, None, 90.8093374260493, None, 94.2424391650493, None, 79.7156058150219, 71.3339681020313]"
C#CCOCCCC,"[None, 117.897645938001, 72.7659436399829, 85.9216698249764, 86.2592696669801, 87.3046996609802, 89.0058765599656, None, 81.3439916700126, None, 93.8320482790154, None, 97.0599545749984, None, 96.8629167489965, None, 100.317353794014, None, None]"
CC(=O)OCCC=C(C)C,"[94.4903052200299, None, None, 94.3233878260233, 73.1368014590097, 99.6139162050065, None, 98.2352789319916, None, 97.2601299460281, None, None, 96.4675860790315, None, 83.3865334650278, None, 106.623819244036, 87.0605986600258, None, None, None, None, None]"
CC/C=C/OCC,"[75.3776360979522, 104.063582523972, None, 100.751590021988, 63.9852102029655, 89.7908903190168, 100.253347875997, None, None, 84.1163264320044, None, None, 108.063324890004, 95.8877677629973, None, 101.465695264004, None, None]"
C[C@H](O)OCCN,"[None, None, None, 87.4948348879996, 80.6964023820068, 88.6877294969841, 100.767905256018, None, None, None, 104.285720710018, 92.497964144995, None, 90.6154371450038, None, 98.195118355986, None]"
CCCCCCCCOC,"[89.2160920750055, 87.5042475229758, 87.7778414469985, 87.7690563209493, 87.4126312089931, 88.5785429309744, 85.631760666995, 85.5621071680282, 84.2562609390435, None, None, None, 97.0844274260079, None, 97.2908778870218, None, 97.2777001980194, None, 96.9846534950102, None, 97.0122638910118, None, 98.2202187159226, None, 93.5320989769879, None, 95.208803025035, None, None]"
C=COCCOCCO,"[None, 101.765017056962, 67.2507670389962, 85.5200640649916, 86.0754095299806, 87.4226713530034, None, 97.3818666920061, None, None, 108.897911860002, 97.492935785011, None, 95.1686424489938, None, 95.9398510100085, None, None, None, 106.502710007021]"
O=CC#C/C=C/CO,"[None, 112.324738509018, None, 140.377528353996, None, 100.499331403983, 75.8972135499959, None, None, 110.188697872989, 72.418931163003, None, 105.050654181013]"
O=C=NCCN=C=O,"[None, None, 94.3440956230067, 76.0302454580167, None, None, None, 92.4665886950029, None, None, None]"
OCCCOCCO,"[94.9226589210084, 86.793279826023, 86.5435312440115, 85.5495569880242, 86.4550524750209, 85.4309577870383, 95.2577487270185, 102.555050888036, 90.4416171520147, None, 97.8041802490099, None, 92.6259759810285, None, 95.4892995480403, None, 94.0761492800055, None, 101.535976272041]"
NCCCCCCC(=O)O,"[86.6043996170005, 81.2611604820077, 87.5004824689853, 87.9899394889267, 88.4348433700162, 85.5727748210012, 95.3575226580163, None, 111.713544742991, 98.5402483060063, None, 90.8231426240145, None, 94.901951124025, None, 90.405849138998, None, 94.6597326499945, None, 95.1924877910049, None, 92.4207805380115, None, 111.938820473993]"
CC/C=C/CCC=O,"[75.5884791219906, 99.5543028499787, None, 99.7274953340051, 68.2710966729883, 84.5643678580147, None, 100.39579241903, None, None, 83.5371356250043, None, 105.437199725, 106.585541194919, 84.3641924870207, None, 89.0378795190274, None, 89.1677738820205]"
O=C1C=CCC1,"[None, None, None, None, None, None, 115.282188426006, 111.15129667902, 82.921549295989, None, 91.5071274340354, None]"
Cc1cnc(C)[nH]1,"[111.556667492995, None, None, None, 109.275044768977, None, None, 87.4038460830153, None, None, 115.656811298952, 89.0247018300251, None, None, None]"
CCCCC1CC1,"[88.9970914339877, 87.5500556800028, None, 96.6495636890001, None, None, None, None, None, None, 96.8760944380346, None, 97.5638443020103, None, 95.7798362150201, None, 104.481503518023, None, None, None, None]"
O=NN1CCCC1,"[None, 45.2490464810074, None, None, None, None, None, 87.9817818720186, None, 97.6065149140096, None, None, None, None, None]"
C1CCC2(CC1)N=N2,"[None, None, None, None, None, None, None, None, None, 97.8236330280321, None, 97.9434872470149, None, 91.6972626610191, None, None, None, None, None]"
Cc1ccc(C)n1C,"[109.836665324021, None, None, None, None, None, None, None, 85.4861785790415, None, None, 117.324102712022, None, None, None, None, 91.2975394280295, None, None]"
O=C1CCN1,"[None, None, None, None, None, 100.082037919002, None, None, None, 108.430417655005]"
CC(=O)[C@@H]1C[C@@H]1C,"[84.8147439489889, None, None, None, None, None, None, 95.0023525640212, None, None, None, 110.553280602031, None, None, 97.3435886430314, None, None]"
Cn1cccn1,"[98.5126379100047, None, None, None, None, None, 93.4655830230489, None, None, 117.939689041038, None, 115.456008419031]"
C=C[C@@H]1CO1,"[None, None, None, None, None, 110.951748816988, None, 107.788475948003, None, 102.655452327996, None]"
COC[C@@H]1CO1,"[84.5273448269655, 82.3643213040048, None, None, None, None, 95.6643745590263, None, None, 93.8860140530218, None, None, 103.604873445025, None]"
CC1=NC[C@H](C)N1,"[105.277184930012, None, None, None, None, None, None, 93.9569225700211, None, None, 85.4497830569907, None, None, 100.703271829003, None, None, 91.2322784920159]"
CC1=NC(=O)N=N1,"[114.106236560014, None, None, None, None, None, None, 89.5398867190084, None, None]"
CC1(C)C(O)C1(C)C,"[None, None, None, 103.609893517012, None, None, None, None, None, None, None, None, None, None, 100.525059273025, 86.793279826023, None, None, None, None, None, None]"
CC[C@@H]1CCNC1=O,"[89.3246511319811, None, None, None, None, None, None, None, 99.1771699410034, None, None, 96.5686150279905, None, None, 96.9978311840126, None, 91.9645814949862, None, 108.515758879003]"
C1=C[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 111.732370013015, 111.710407197999, None, 96.3050612480138, None, 96.6420335810191, None, 95.6593544870033, None, None, 83.2566391019991, None]"
CC[C@@H]1CCC[C@@H]1C,"[88.4900641620194, None, None, None, None, None, None, None, 99.1872100850137, None, None, 96.7650253450296, None, None, 95.0619659190134, None, 94.587569115034, None, 95.2295108220898, None, None, 99.4752367160356, None, None]"
CC1(C)C[C@@H]1CO,"[95.1077740760404, None, None, None, None, 92.6052681840094, None, None, None, None, None, None, None, 108.088425250048, None, None, 91.7995466280462, None, 104.155198838027]"
CC1(C)C[C@@H]1O,"[96.0207996710181, None, None, None, None, None, None, None, None, None, None, None, 107.354867229009, None, None, 89.0058765600369]"
CC(C)(O)C1CC1,"[84.4100006440477, None, 96.6294834010152, 93.144298415004, None, None, None, None, None, None, None, None, None, 106.01074295105, 105.324248105036, None, None, None, None]"
CC12CC1(C)C2,"[104.484013553999, None, None, None, None, None, None, 93.338198695996, None, None, None, None, None, None, None, None, None]"
O=C1C=CCCC1,"[None, None, None, None, None, None, None, 111.584277889032, 106.761243714974, 81.7845029880419, None, 97.1346281460596, None, 91.1099142370395, None]"
CCC1=NCCN1,"[None, 102.871315423986, None, None, None, None, None, 99.5681080480151, None, None, 89.3679492530145, None, 84.5267173180027, None, 89.9276872810281, None, None]"
C/C=C1\CCNC1=O,"[103.274176202039, None, None, None, None, None, None, None, 84.0008647760463, None, None, 106.182680417044, 82.412011988027, None, None, None, 107.507979425015]"
CC1=CC(=O)NC1=O,"[112.347328832996, None, None, None, None, None, None, None, 85.9172772620232, None, None, None, None]"
C[C@@H]1CCOC1,"[None, None, None, None, None, None, 100.176164269049, None, None, None, 96.8089509750614, None, 92.160991812061, None, 92.1465591050618, None]"
C[C@H]1C[C@H]1C,"[None, None, None, None, None, 96.9237851219855, None, None, None, 107.420128164987, None, None, 96.9112349419815, None, None]"
CNC1=NCCN1,"[84.1376617379862, 108.237144882993, None, None, None, None, None, 92.2883761390248, None, None, 94.7099333700105, 86.60063456301, None, None, None, 89.4928235440203]"
O=C1N=NCN1,"[None, None, None, None, None, None, 71.90751132801, None, 106.850349992999]"
O=c1[nH]cc[nH]c1=O,"[None, None, None, None, None, None, None, None, 91.3879007240154, None, None, None]"
O=C1OC[C@H](CO)O1,"[None, None, None, None, None, 96.4487608089721, None, None, 94.7576240539971, None, None, 92.931572864006, None, 104.068602595995]"
O[C@H]1CCCC[C@H]1O,"[None, None, None, None, None, None, None, None, 102.970461846021, None, 98.5389932880095, None, 96.778203034032, None, 96.7643978360312, None, 98.5214230360182, None, None, 102.98112949903]"
Cc1cc(C)n(C)c1,"[108.379589425991, None, None, None, None, None, None, None, None, None, None, None, 86.0547017329973, None, None, 91.669024756019, None, None, 117.745161250958]"
CCOC1=NCCC1,"[90.1310001969785, 78.2221343949402, 107.494174227014, None, None, None, None, None, 101.31007303204, None, None, 96.2015222630256, None, 88.0181773940337, None, 95.9222807580172, None, 90.525703358052, None]"
C1=C[C@@H]2C[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, 104.832281049029, 103.223347973025, None, 107.998063954026, None, None, 95.373210383048, None, 96.5849302620206, None, 82.310355530034, None]"
CC[C@@H]1CC[C@H](C)O1,"[90.2207339840016, None, None, None, None, None, None, None, 100.281585780997, None, None, 97.4465001190212, None, None, 96.2711757619924, None, 96.3753422560147, None, None, 100.79551565202, None, None]"
C1=CCCCCCC1,"[None, None, None, None, None, None, None, None, 106.360892973022, None, None, None, 95.2408059840256, None, 99.5517928140207, None, None, None, None, None, None, None]"
CNc1ncccn1,"[90.5332334659974, 109.783327058978, None, None, None, None, None, None, 91.219728312012, None, None, 102.537480636045, 104.70866177602, 115.051265114018, None]"
C1C[C@@H]2CNC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 96.1136710030333, None, None, 88.428568280032, None, 91.9074781760234, 88.1355215770228, None, None, 90.3669435810248]"
COC1=CCCCC1,"[61.7707309420277, 101.365921333006, None, None, None, None, None, None, 96.6821941570247, None, None, 115.034322371025, 83.6030240700163, None, 97.4508926820458, None, 97.4163796870259, None, 87.3630579980113, None]"
NC1=N[C@H](O)N=CN1,"[105.802409963005, None, None, None, None, None, None, None, 97.2827202700067, None, None, 106.290611965021, 102.570111103998, 94.6929906270176]"
COC1(OC)CCCC1,"[83.3037022769873, 88.5302247379894, None, None, None, None, None, None, None, 94.6346322900222, None, None, None, None, None, 96.0779029900166, None, 95.1673874310326, None, None, None, None, None]"
OCC[C@@H]1CCNC1,"[94.4131216129751, None, None, None, None, None, None, None, 103.648799075021, 93.1737913380008, None, 97.6228301480041, None, None, 95.9931892750165, None, 89.3629291809915, None, 90.4127517380162, 88.6657666820038, None]"
CC1(C)C[C@@H]1C(=O)O,"[95.4980846740181, None, None, None, None, None, 109.140130333997, None, None, None, None, None, None, None, 106.128714643002, None, None, 110.006092754022]"
COc1ncccn1,"[85.6217205230203, 107.740785263998, None, None, None, None, None, None, None, None, None, 105.508108242035, 115.06444280302, None]"
CCC1=NC[C@H](C)N1,"[82.391304191008, 102.881355567997, None, None, None, None, None, None, 99.6095236420176, None, None, 89.5856948760355, None, 85.4309577870383, None, None, 100.718332045036, None, None, 90.8570281100359]"
N[C@@H]1CNNC(=O)N1,"[None, None, None, None, None, None, None, None, 100.813085904011, None, None, 96.9319427390006, None, 78.0596095639938, 83.2334212689863, 107.627206135]"
C[C@]1(C=O)CC=CCC1,"[None, None, None, None, None, None, None, None, None, 99.8975502730038, None, None, 87.850632490993, 84.4721240350335, None, None, 107.957275869022, 84.5229522640122, None, 97.5475290680158, None]"
CC1(C)CCC=CO1,"[86.0584667869878, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.7335210780178, None, 83.0759165100273, None, 111.95262567203, 108.944347526027]"
CN1CCCCC1=O,"[93.8132230089916, None, None, None, None, None, None, None, 92.6084057290015, None, None, 89.7130792029992, None, 97.8819913649918, None, 97.5676093560008, None, 92.4377232810044, None]"
N=Nc1ccccc1,"[None, 65.9637460799997, None, None, None, None, None, None, 64.8693703840518, 115.712659600025, 110.882095318022, None, None, None]"
C#CC1CCCCC1,"[None, 123.360739292012, None, None, None, None, None, None, 131.320690957033, 85.9235523520073, None, None, None, None, 97.5682368649992, None, None, None, None, None]"
N#CC1(O)CCCCC1,"[None, None, 90.9317016809901, None, None, None, None, None, None, 105.184941106995, None, None, None, None, 97.7502144750035, None, None, None, None, None]"
OCC=C1CCCC1,"[78.847133359003, 97.1120378220096, None, None, None, None, None, None, 102.970461846021, 78.8584285210459, None, 107.843069231025, 83.5057601750122, None, 96.3690671660306, None, None, None, None, None]"
CC1=C[C@H](O)OC1=O,"[112.603352504992, None, None, None, None, None, None, None, 89.3127284610112, None, None, 115.78921569801, None, 104.637753259021]"
C1=CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, 109.663472840031, None, 102.543755725993, None, None, None, None, None, None, None, None, None]"
O=C(O)c1cc[nH]c1,"[None, 111.086035743006, 117.005955649005, None, None, None, None, None, 112.783447588037, 119.357859381024, 118.456756457016, 98.6268445480017, 119.668476336025]"
N[C@@H]1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.075135320019, None, None, 98.8791031660069, None, 97.371199039033, None, 98.1166797310057, None, 98.6789277950129, None, None, 106.477609647013]"
C#CC1=CCCCC1,"[None, 136.777509221025, None, None, None, None, None, None, 126.450593608023, 109.121305064008, 79.019070824997, None, 97.4716004789579, None, 97.4101045970061, None, 85.2822381540214, None]"
CC1=CC(=O)[C@H](C)C1,"[105.74405162601, None, None, None, None, None, None, None, 87.5306029010163, None, None, 115.174256878028, None, 100.496193859026, None, None, 84.9226754970374, None]"
COC1CCCCC1,"[84.0410253521232, 86.0051285220867, None, None, None, None, None, None, 94.4959528011227, None, None, 93.2277571121143, None, None, None, None, 97.6968762101025, None, None, None, None, None]"
CCc1ncc(C)[nH]1,"[77.5908603410359, 107.010992296986, None, None, None, 111.529057097029, None, None, 99.4790017700261, None, None, 85.2910232799635, None, 115.158569153032, 87.4684795100304, None, None, None]"
C[C@@H]1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, 99.7162001719979, None, None, None, 96.9827709680149, None, 96.7989108310154, None, 97.0223040350221, None, 96.8227561729909, None, 88.9563033490194, None]"
N#CC[C@@H]1CCOC1=O,"[None, None, None, None, None, None, None, None, None, 92.7025320790136, None, None, 98.2371614589868, None, 96.389774963014, None]"
COC(=O)[C@@H]1CC1(C)C,"[91.0929714939753, 98.8803581840037, None, None, None, None, 95.5005947099761, None, None, 96.1801869570081, None, None, None, 105.990035153995, None, None, None, None, None, None, None]"
CC1(C)CCC(O)CC1,"[86.0659968949687, None, None, None, None, 96.519041816973, None, None, None, 99.450136355992, None, None, None, None, None, None, None, None, None, 92.1151836549983, 103.417248253999, None, None, None, None]"
CC(=O)C1=CCCCC1,"[None, None, 96.1306137460262, None, None, None, None, None, None, 95.6794347750239, None, None, 106.349597811051, 79.6227344830423, None, 97.4345774480157, None, 97.2268719690407, None, 85.5746573480321, None]"
CC(=O)c1cccn1C,"[86.1789485150403, None, None, None, None, None, None, 84.5342474259837, None, 95.5282051060134, None, None, None, 117.956004275032, 117.414464008044, 93.7950252480375, None, None]"
C/C=C1\CCN(C)C1=O,"[103.303041615966, None, None, None, None, 95.697632535978, None, None, None, 83.9130135160184, None, None, 106.298142073038, 82.9340994760287, None, None, None, 91.1199543810142, None, None]"
O=NN1CCCCCC1,"[None, 49.0643012010056, None, None, None, None, None, None, None, 89.1614987920364, None, 95.2903791950431, None, 96.0264472520395, None, None, None, None, None, None, None]"
NC[C@@H]1CCCCN1,"[88.2327854720269, None, None, None, None, None, None, None, 98.5910765350207, None, 90.4246744090218, None, None, 99.3610300780386, None, 97.256992401036, None, 99.0598257580143, None, 91.4512791330337, None, 97.8926590180362]"
CCOC1CCCCC1,"[86.5309810640432, 85.2458426320063, 86.0609768230171, None, None, None, None, None, None, 101.129350440033, None, None, 92.9830286020188, None, 93.1587311220389, None, None, None, None, 97.678050940043, None, None, None, None, None]"
CO[C@H]1C[C@@H](C)CCO1,"[84.5078920479789, None, None, None, None, None, None, None, None, 96.2667831990035, None, None, None, 99.95779113703, None, None, 100.636755874992, None, None, 99.2060353550019, None, 94.6528300510119, None]"
O=C1NCC[C@@H]1CCO,"[None, None, None, None, None, None, 88.7329101450127, 97.0047337829951, None, 109.12067755501, 91.5792909690315, None, 99.8241317200108, None, None, 96.5077466550371, None, 95.0142752350268, None, 105.66937805502]"
CCC1(CC)C[C@@H]1CN,"[None, 93.4197748659862, None, None, None, None, None, 84.0585956040075, None, None, None, None, None, None, None, None, None, None, None, 107.332276904995, None, None, 88.5327347740187, None, 99.6038760610318, None]"
CCc1c(C)o[nH]c1=O,"[None, None, None, 111.644518753023, None, None, None, None, None, 100.483643679022, None, None, None, None, 90.5602163530363, None, None, 88.6199585250482]"
N#C[C@H](O)c1ccco1,"[None, None, None, None, None, None, None, None, None, None, 106.934436199001, 118.851459618019, 118.833889365992, 118.480601798992]"
O=C1C[C@@H]2C(=O)CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 91.7593860520406, None, None, 89.2888831190358, None, 95.936085956018, None, None]"
CC[C@@H]1CCC[C@H]1CC,"[88.4649638019758, None, None, None, None, None, None, None, None, 99.7626358380591, None, None, 96.562339938042, None, None, 95.0312179780197, None, 94.4551647160473, None, None, None, None, None, None, None, None, None]"
N#CC1=NC=CCC1,"[None, None, None, None, None, None, None, None, 109.660962804037, 110.654309551026, 74.3930744770125, None, 77.9341077640253, None]"
N[C@@H]1C=NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 100.326138920027, None, None, 102.240041370011, None]"
C[C@@H]1NNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 101.21531917303, None, None, None, 81.3352065440348, 84.1878624580378, 118.946840986027]"
CCCc1nc(=O)[nH][nH]1,"[90.3092127529922, 82.6485828809648, 108.03069442198, None, None, None, None, None, None, None, None, None, 97.3272734089655, None, 91.2950293920002, None, 82.5237085900304, 76.428086164011]"
CCO[C@@H]1CCC(=O)O1,"[89.0830601670204, 88.5446574449886, None, None, None, None, None, None, None, None, None, None, 94.9107362500385, None, None, 99.4124858160157, None, 94.1213299280341, None]"
CCC[C@@H]1CCC[C@@H]1C,"[88.557835133991, 87.0304782279949, None, None, None, None, None, None, None, 100.067605212038, None, None, 96.3878924360187, None, 97.2017716090327, None, None, 95.3650527660329, None, 94.7965296120415, None, 95.4786318950315, None, None, 99.4827668240523, None, None]"
CC(=O)N1CCCC1=O,"[91.5529355909911, None, 102.456531974928, None, None, None, None, None, None, 105.198746305031, None, None, None, None, None, None, 92.6793142460365, None]"
CC(=O)c1ccn(C)c1,"[84.9960940499948, None, 106.60373895598, None, None, None, 85.4353503499558, None, None, 95.350620058998, None, None, 117.292727261995, None, 93.3927919790186, None, None, None]"
COC1(OC)CCCCC1,"[83.6300069570195, 90.1209600530038, None, None, None, None, None, None, None, None, 94.7055408069859, None, None, None, None, None, 98.3450930069997, None, 97.7477044390098, None, 97.6485580170105, None, None, None, None, None]"
CC1=CC[C@](C)(C=O)CC1,"[101.012633766042, None, None, None, None, None, None, None, None, None, 89.6170703260276, None, None, 108.489403501034, 84.0805584190234, None, 99.9270431960363, None, None, 87.9052257740335, 97.6353803280081, None, 86.2642897390388, None]"
C[C@@H]1CCCC[C@]1(O)C#N,"[None, None, None, None, None, None, None, None, None, None, 99.6026210429993, None, None, None, 97.7991601770226, None, 97.6887185930161, None, 97.959174972011, None, 99.5430076880072, None, 104.974098082992]"
CC1CCC(O)(C#N)CC1,"[88.83456660297, None, None, None, 88.5967406919998, None, None, None, None, None, 100.425912851025, None, None, 95.5608355740023, None, None, None, None, 105.89967385801, None, None, None, None]"
N[C@H](C(=O)O)[C@@H]1C=CCC1,"[None, None, None, 109.757599190007, None, None, None, None, None, None, 100.213187300027, None, None, None, None, 111.228480286003, 112.080637508027, 83.6482047180092, None, 95.5288326150118, None]"
CC(=O)OC1=CCCC1,"[95.4918095839982, None, 70.0984028809762, 107.53433480302, None, None, None, None, None, 97.130235583035, None, None, 114.466426726032, 83.7806091170316, None, 95.4742393320426, None, 85.2483526680356, None]"
CCc1cccc(C)c1C,"[78.55785171002, 98.8772206390117, None, None, None, None, 101.450007539151, None, 100.950510375056, None, 99.5856783000421, None, None, 87.2588915040602, None, 110.680037420032, 110.966181524059, 110.844444778045, 89.9954582530353, None, None, 88.9807762000646, None, None]"
CCCCc1cc[nH]c1,"[89.1276133060149, 87.5977463639181, 77.5111666979874, 106.888628041974, None, None, None, None, None, 99.6666269610161, None, None, 97.0097538550181, None, 97.9616850080046, None, 87.8751053420026, None, 117.258841776009, 117.67425273403, 94.313347682013, 118.07397596702]"
C/C1=C/CCCCCC1,"[99.0880636630144, None, None, None, None, None, None, None, None, 86.7305289260031, None, None, 108.15996127601, 84.9207929700065, None, 95.8783551280211, None, 94.7927645580153, None, 94.681067956012, None, 96.5836752440238, None, 89.6465632490245, None]"
Cc1cc(C)n(C)c(=N)n1,"[97.9434872469435, None, None, 102.943478958947, None, 74.6672959099265, None, None, None, None, 93.0081289619554, None, None, 115.191827129948, 90.0092634509648, None, None, None, None, None, 101.707913737927]"
C[C@@H]1CCC[C@](O)(C#N)C1,"[None, None, None, None, None, None, None, None, None, None, 100.602242880008, None, None, None, 97.9365846479967, None, 97.7960226319948, None, 98.8251373920005, None, 105.23137677302, 98.9882897320166, None]"
C[C@@H]1CCCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 101.184571232036, None, None, None, 96.544769686015, None, 97.0436393410039, None, 95.264651326001, None, 89.2970407360152, None, 89.5725171869974, None]"
CCc1cccc(O)c1O,"[79.5304906599542, 102.088184192002, None, None, None, None, 113.948104292021, None, 114.090548835018, None, 98.7611314740551, None, None, 88.0018621600392, None, 111.680914275038, 111.803906039013, 112.000316356016, 79.1596328410345, 77.7627978070298]"
CCc1c(C)c[nH]c1C#N,"[77.804840909995, None, None, 109.769521860977, None, None, None, None, None, None, 99.7958938150108, None, None, 87.9115008640177, None, 90.5294684118999, None, None, 118.141119429993, 95.5564430110134]"
NC(=O)c1ncccc1O,"[None, None, 106.729868265018, None, None, None, None, None, 123.399644849986, None, None, None, 107.917115293017, 111.934427911004, 113.399661426015, 106.087299049]"
COC(=O)[C@@H]1CCC[C@@H]1O,"[93.1744188470349, 102.005980512995, None, None, None, None, None, None, None, None, 98.4505145190189, None, None, None, 95.8645499300202, None, 95.4127434500195, None, 97.0386192690166, None, None, 105.890261223033]"
Cc1cccc2nccn12,"[108.308053399993, None, None, None, None, None, None, None, None, None, None, 87.7263857090214, None, None, 113.604229360033, 111.638243663039, 114.403048317014, 114.353475106032, 119.051007480014]"
CC1(CC(=O)O)CCCC1,"[83.9142685339795, 79.7915344039729, 94.4193967029949, None, 110.616031502016, None, None, None, None, None, 99.8115815400068, None, None, 92.5236920140014, None, 111.491406557017, None, None, None, None, None, None, None, None]"
CC1(C)C(=O)C(C)(C)C1=O,"[75.2577818790052, None, None, None, None, None, None, None, None, None, 99.9207681060165, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)CC1CCCC1,"[101.309445523006, None, 87.6153166159808, None, None, None, None, None, None, 112.158448624009, None, 92.7056696240056, None, 93.5308439589911, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1CCCN1C,"[None, 99.2825914529869, None, None, None, None, None, None, 79.1954008540155, None, 98.1449176360057, None, None, None, 97.3316659719901, None, 96.2360352580097, None, 89.5831848400061, None, 90.4127517380162, None, None]"
C=C[C@H](C)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 110.365027902007, None, 106.217193412028, None, 100.850108935024, None, None, 110.402678442019, 110.856367449015, 111.26801335301, None, None]"
O=C1CCCCC/C1=C\O,"[None, None, None, None, None, None, None, None, 114.171497495992, None, 92.8004234830161, None, 95.8413320970075, None, 97.4301848849911, None, 97.2130667710042, None, 88.1179513249958, None, None, 80.3456248510007]"
CCO[C@@H]1C=C(C)C(=O)O1,"[89.3811269420169, 87.4810296899631, None, None, None, 112.457770416967, None, None, None, None, 101.578019375006, None, None, 95.0651034640055, None, None, 115.647398664011, 89.298295754012, None, None]"
CC(C)(O)N1CCCCC1,"[83.4894449410177, None, 96.9639456979911, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.643022677015, 90.8664407450122, None, 98.4718498250007, None, 97.5983572969945, None, None, None, None, None]"
C=COc1ccccc1C,"[None, 80.8250417268961, 81.0026267740184, None, None, None, None, None, 103.559065287998, None, 113.408446552028, None, 106.959536559045, 111.148159134028, 111.239147939047, 111.810808638031, 111.028304915045, 89.9628277850464, None, None]"
C1CNC(C2=NCCN2)=N1,"[None, None, None, 120.158560865, None, None, None, None, None, None, None, 80.159882187006, None, None, None, 95.4133709589823, None, None, None, None, None]"
CC1=NN(C(C)C)C(=O)C1,"[105.762249387, None, None, 88.1154412890022, 82.7088237449911, None, None, None, None, None, 84.822901566004, None, None, 92.7012770610167, None, None, None, None, None, None, 76.8980904050015, None]"
CC(C)(C)c1nc(=O)[nH][nH]1,"[76.6997975610027, None, None, 104.015264331023, None, None, None, None, None, None, 100.544512052011, None, None, None, None, None, None, None, None, 82.0248389350058, 76.0773086330049]"
Cc1ncc2[nH]cnc2n1,"[102.132109822034, None, None, None, None, None, None, None, None, None, None, 92.1936222800143, None, None, 103.916117909024, 102.586426338028, 114.232993378015]"
CCCC[C@@H]1CCCC1=O,"[88.7228700009667, 86.5755342029664, 87.6115515619903, None, None, None, None, None, None, None, 100.09270557201, None, None, 97.1440407810001, None, 96.3044337390154, None, 96.4286805209871, None, None, 97.5362339060087, None, 96.2303876769883, None, 89.9327073530154, None]"
NCc1ccc(C(=O)O)o1,"[74.4533153409317, 104.194104395964, None, None, None, 114.361005213977, None, 110.789223986006, None, None, 103.907332782975, None, 77.7809955679482, None, 118.641871612013, 119.262478013015, 113.663842714954]"
Nc1ccc2nc[nH]c2c1,"[104.97723562802, None, None, None, None, None, None, None, None, None, None, 89.8687014350343, None, 111.955135708023, 112.681163621045, 114.18091013104, 91.4883021640473, 112.962915162047]"
Cc1nc2ncncc2[nH]1,"[110.425896274996, None, None, None, None, None, None, None, None, None, None, 91.8397072040161, None, None, 107.472838920997, 104.62018300703, 102.854372681029]"
CCc1ccc(C)c(C)c1,"[78.4348599460095, 100.742804895974, None, None, None, 103.122946533029, None, 102.806054487973, None, None, 100.112785860031, None, None, 86.7355489980261, None, 110.699490199019, 110.563948255004, 89.5794197860156, None, None, 89.8166181880232, None, None, 110.299766966029]"
COc1cccc(O)c1O,"[61.4651340590146, 103.411600673013, None, None, None, None, 115.620415777008, None, 116.982737816028, None, 97.0950950790167, None, None, 111.849714196004, 111.541607277033, 113.985127323034, 88.525204666002, 79.7476087740124]"
NC(=O)C=C1CCCCC1,"[95.8683149840108, None, 96.7788305430305, None, None, None, None, None, None, None, 109.438824618027, None, 105.62294238903, 80.7648008630125, None, 97.6585981610208, None, 97.5958472610009, None, None, None, None, None]"
O=C1CCC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 87.0919741099823, None, 95.2012729169827, None, 95.6392741989826, None, None, None, None, 96.8898996359997, None, None, None, None]"
N#Cc1cccccc1=O,"[None, None, None, None, None, None, None, None, None, None, 107.022287459029, 108.462420614031, 108.052657237031, 106.177660345021, None]"
N#CCC[C@@H]1CCOC1=O,"[None, None, 84.1589970440037, None, None, None, None, None, None, None, 92.8286613880161, None, 99.0610807760112, None, None, 98.1179347490025, None, 97.1998890820018, None]"
C1=C(C2=CCCC2)CCC1,"[None, 123.560914663006, None, None, None, None, None, None, None, None, None, 112.239397285019, None, 78.4172896940182, None, 95.2207256960049, None, 86.980905017013, None, None, None, None, None, None, None]"
Cc1cc(=O)n(C(C)C)[nH]1,"[109.302027656016, None, None, None, None, 69.0203424190228, 83.1267447390417, None, None, None, 91.0471633370553, None, None, 119.466418438035, 92.8117186450589, None, None, None, None, None, None, 71.6891381960263]"
Cc1cn2ccccc2n1,"[108.366411736988, None, None, None, None, None, None, None, None, None, None, 91.2504762530413, None, None, 119.750052506033, 113.456137236015, 113.828250073038, 111.754960337029, 114.147652154017]"
COCc1ccc(CO)o1,"[84.5436600610313, 68.6576422170111, 105.447239868975, None, None, None, 106.921886019033, 79.1345324810265, None, None, 95.8256443720115, None, None, 81.2743381710101, None, 118.072720949023, 118.191947659043, 79.8875432810515, None, 103.440466087012]"
C=C1CCC(C(=O)O)CC1,"[None, None, None, None, 93.1242181269833, None, 111.337666852013, None, None, None, 110.272784079026, None, None, None, None, None, 88.7122023480293, None, None, None, None, None]"
NNC(=O)[C@@H]1CCC(=O)N1,"[82.2237592880386, 83.8433600170159, None, None, None, None, None, None, None, None, 86.0233262830408, None, 81.3032035850086, None, 97.9987080390182, None, 93.9462549170124, None, 107.523039641013]"
CCc1cccc(CC)n1,"[80.154862114983, 97.4515201910086, None, None, None, None, None, None, None, None, 100.326766429026, None, None, 87.1208395240164, None, 112.051772094029, 110.05943101903, None, None, None, None, None, None]"
O=C1CCCCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 89.7883802830231, None, 95.6329991090341, None, 97.5525491400388, None, None, None, None, None, 94.1621180130381, None]"
O=C1CCCCCCCN1,"[None, None, None, None, None, None, None, None, None, None, 95.0111376900347, None, 98.8345500270124, None, 92.3504995300106, None, 92.3448519490249, None, 92.2877486300264, None, 95.7170853150359, None, 93.6751710290191, None, 102.84370502802]"
CC/N=N/c1ccccc1,"[72.0581134879865, 54.8398940370126, None, None, None, None, None, None, None, None, 101.117427769027, None, None, 76.2831315850203, None, 113.000565702023, 110.78796896801, 111.275543461027, None, None]"
O=C1CCNC(=O)CCN1,"[None, None, None, None, None, None, None, None, None, None, 95.7741886340344, None, 92.8148561900153, None, 101.936954523027, None, None, None, None, None]"
C#Cc1ccc(C#C)cc1,"[None, 138.76106517001, None, None, None, None, None, None, None, None, 129.700462719022, 112.576997127023, None, None, None, None]"
C/C=C/Cc1ccccc1,"[101.570489267025, None, 89.1859716429746, 87.1697852259998, None, None, None, None, None, None, 86.8372054560191, None, None, 106.491414845014, 107.28395871201, 77.4327280730071, None, 110.904685642, 110.848209832, 111.252953137013, None, None]"
NC(=O)CCC1CCCC1,"[100.907839763021, None, 86.7531192500174, None, 84.3610549419929, None, None, None, None, None, 111.989021194045, None, 91.8861428700416, None, 98.0915793710334, None, 93.4674655500441, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 99.8360543910164, None, None, None, 93.8546386030297, None, 93.5007235270315, None, 93.6143026560301, None, 94.5085029810196, None, None, 103.04952798, 95.3983107430203, None]"
CC(=O)C(C)(O)C(C)=O,"[None, None, None, 67.3285781550137, 89.4307001529988, None, None, None, None, None, None, 100.572749957011, None, None, 107.197989979013, None, None, None]"
C=CCNCCC#N,"[None, 92.8462316400788, None, 85.5275941731153, 75.5225906770856, None, None, 109.648412624104, None, 107.638501297114, 77.9002222781109, None, 93.7078014971151, 91.1513298311133, None, 92.0838082051132, None]"
CN(C)[C@@H]1CCCC[C@@H]1O,"[78.4856881749882, None, None, None, None, None, None, None, None, None, 92.1208312360197, None, None, None, None, None, None, 97.3078206300147, None, 97.256992401036, None, 98.3281502640425, None, 98.920518760045, None, None, 101.151940764011]"
C=CCN(CCO)N=O,"[None, 92.1057710200578, 56.088009438036, 71.9646146470086, 79.2198737050251, None, 45.0080830250094, None, 109.485260284017, None, 106.949496415034, 79.5336282050176, None, 89.0705099870164, None, 94.366685947021, None, 104.847341265027]"
C=CC(C)(C)C(C)(C)C=O,"[None, 92.7062971330397, 70.2584176760002, None, 52.3461732709951, 74.0617497250286, None, 78.5396539489946, None, 108.508228771022, None, 104.487778608007, None, None, None, None, None, None, None, None, None, None, None, None, 88.2421981070032]"
C#C[C@](C)(O)C(C)(C)C,"[None, None, None, None, None, 86.1300028130212, None, None, 131.267980201024, 100.398302455024, None, None, 104.954017795007, 99.5950909350184, None, None, None, None, None, None, None, None]"
C[C@H](O)c1ccc(O)cc1,"[None, None, None, None, None, None, 112.913341950994, None, None, None, 101.626337568026, None, None, None, 104.340313993023, 110.918490840001, 111.571100199994, 87.7671737940254, None, None]"
CC(=O)[C@](C)(O)CO,"[89.2091894759873, None, None, None, None, None, 99.1909751390399, 95.5213025070308, None, None, 102.790994272047, None, None, 106.083533995045, 94.7055408070215, None, 106.926278582021]"
C=CC(O)(CC)CC,"[None, 95.7315180220351, 83.9337213130018, 70.8940842930005, None, None, None, 109.120050046047, None, 107.669876747035, 105.309815398036, None, None, None, None, None, None, None, None, None, None]"
CCC(C)(C)OC,"[89.1671463729864, 82.8261679280158, 84.8034487870174, None, 84.7789759360079, 83.7034255100125, 99.0516681409636, None, None, 96.2529780010383, None, None, None, None, None, None, None, 94.0165359250133, None, None]"
CC(=O)[C@](C)(O)CN(C)C,"[85.4234276790216, None, None, None, None, None, 80.9072454060095, 78.4486651440103, None, 94.0454013390118, None, None, 100.808693341022, None, None, 105.853865701018, 94.6365148170175, None, 91.0973640569999, None, None, None, None, None]"
CCCCC(C)(C)C=O,"[89.3855195050058, None, 87.5814311299593, 72.9723941009967, 74.9433998700142, None, 81.1582490060179, None, 99.8398194450069, None, None, 97.1220779660199, None, 97.0034787649983, None, 96.3464768420163, None, None, None, None, None, None, None, 87.822394585993]"
NNC(=O)C(=O)NN,"[87.9259335710169, None, None, 91.0371231930093, None, None, None, 83.8082195130333, None, 87.1584900640284, None, None, None]"
C=CCCC(=O)C(C)(C)O,"[None, 99.4934344770253, 69.0015171490347, 85.1492062460005, None, 80.7164826699918, 68.347025261975, None, 88.1656420089824, 109.736263884025, None, 105.988780136034, 84.711832472999, None, None, None, None, None, None, None, None, None, 105.476732792007]"
C=CC(C=C)CCC,"[None, 83.7046805279736, None, None, 63.2196492230079, 88.4241757169718, 89.6296205059959, None, None, None, 72.9818067360086, None, None, None, 97.6096524590017, None, 96.8497390599941, None, 100.104628243016, None, None]"
O=C(O)C1=COCC1,"[None, 110.162970003982, 117.461527182997, None, None, None, None, None, 112.220572015031, 114.889995300997, None, None, 85.570892294006, None]"
COC(OC)[C@H](O)C(C)=O,"[None, 88.7925234999692, None, None, None, None, None, 89.7557498150342, None, None, None, None, 93.9374697910346, None, None, None, None, 107.528687222034, None, None, None]"
CC(C)N(C)C,"[80.3067192930098, None, 76.6966600159928, 78.0213315150013, None, None, None, None, 91.9683465489767, None, None, None, 89.9301973169861, None, None, None, None, None]"
NO[C@H](C=O)COCCO,"[56.608214398971, None, None, None, None, 84.1828423859792, 88.8477442919724, 85.6681561889388, 97.2695425809686, 81.5592272569686, None, None, 88.6933770780055, 89.2870005920049, None, 96.4004426160227, None, 94.0811693519571, None, 108.623690426981]"
C=CCC(C=C)C=C,"[None, 100.057565068028, 49.7526785740154, 83.8992083180176, None, None, None, 109.467062523027, None, 105.801154945044, 84.8448643810199, None, 73.4329857070109, None, None, None, None, None, None]"
N#CC=C(C#N)C#N,"[None, None, None, None, None, None, None, 109.310185273031]"
CCC(CC)CCCCO,"[None, 84.617706122987, None, None, 85.0048791760082, 84.9446383120177, 87.0373808270131, 85.5050038490297, 94.8021771929916, None, None, None, None, None, 94.6289847090365, None, None, None, None, None, 95.142914580023, None, 94.4721074590402, None, 96.6884692470089, None, 93.1235906180206, None, 103.466193956018]"
CCCC(=N)OCC,"[88.6017607640228, 82.4063644070056, 99.5204173640285, None, 98.6224519850128, 82.3900491729755, None, 100.121570986045, None, None, 96.0728829180293, None, 91.2165907670199, None, 97.2795827250146, 96.0182896350245, None, 101.261754839019, None, None]"
OCCC(CO)CCO,"[None, None, 89.6001275830347, 85.4711183630439, 99.0817885729945, None, None, None, None, None, None, None, None, 92.7715580690176, 96.6068930770365, None, 107.111393737018, None, None, None, None, None]"
C=CC[C@H](C)/C=C/C,"[None, None, None, None, None, None, 101.326388265999, 109.379838772033, None, 105.671888091014, 84.9948390320336, None, None, 100.378222167039, None, None, 106.765008769036, 107.003462189041, 86.7788471190238, None, None]"
C=CC(=O)CC(=C)C,"[None, 94.4965803099784, None, None, 90.5941018390577, None, 100.160476544018, 108.11352561002, None, 104.893776931017, 81.283750806022, None, 110.40456096905, None, 88.5867005480251, None, None]"
C[C@H](CN=C=O)N=C=O,"[None, None, None, None, None, None, None, None, None, None, None, None, 92.5519299190014, None]"
C=CCOC(=O)C=C,"[None, 97.8700686940219, 80.3870404450032, None, None, 104.352236663993, None, 109.927654129006, None, 107.422010692018, 81.9520478910112, None, None, 110.787341459011, None]"
COC(=O)/C=N\NC(N)=O,"[96.3019237029861, None, None, None, None, None, 91.2184732940508, 107.022287459029, None, 98.0570663760492, None, None, None, 102.752716223036, 118.653166774056, None]"
CCOC(=O)CCCO,"[90.4598149130044, 95.3424624419829, 102.380603385941, None, 94.7024032619938, 87.7389358889897, 88.3388344930089, 97.4527752090054, 101.486403060987, None, None, 97.3385685710084, None, 92.4176429930194, None, 97.8725787300156, None, 91.6401593419849, None, 105.720833792997]"
C=C(C(=O)OC)N(C)C,"[None, None, None, 98.9493841740078, 82.1509682440084, 95.2746914699757, 72.8770127330235, None, 110.639249334993, None, 97.9811377870268, None, None, 90.4949554170227, None, None, None, None, None]"
CC(C)(C)COO,"[86.7738270470365, None, None, 84.4394935670089, 70.8212932490059, 41.8749305880011, 101.156960835927, None, None, None, None, None, None, None, None, 95.7409306570113, None, 82.6310126290092]"
CCCCC(=N)OCC,"[89.2713128670445, 86.9212916619852, 82.6994111100148, 99.4482538289967, None, 98.3394454259783, 82.3712239029873, None, 98.5314631800285, None, None, 97.0492869220253, None, 96.1563416150326, None, 91.027710558033, None, 97.2620124730233, 96.0672353370079, None, 101.285600181031, None, None]"
CCOC(=N)CCC(C)C,"[90.048796518079, 82.910881643016, 98.9224012870759, None, 99.27568885404, 83.0721514560725, 85.6248580680481, 87.9058532830676, None, 101.28811021706, None, None, 96.1011208230293, None, 97.2814652520812, 90.7553716520786, None, 96.7280023140518, None, 95.3594051850828, None, None, None, None, None, None]"
C/C=C/COC(=O)CCC,"[102.236903824983, None, 99.1219491490002, 78.6526055690305, 101.142528129035, None, 93.210186860016, 84.8687097229953, 89.4727432560353, 87.1340172130188, None, None, 106.57989361404, 108.527054041046, 82.571399274017, None, 92.4069753400464, None, 97.6686383050311, None, None, None, None]"
C=CC(=O)OC[C@H](C)O,"[None, 104.639008277018, None, None, 96.8861345819736, None, None, None, 110.914098277012, None, 111.29625125801, 97.6698933229923, None, None, 101.482010497998, None, None, 106.119929517024]"
C#CC#CC(C)(C)N,"[None, 161.623728076001, None, None, 67.0574942670204, None, 71.9213165260109, 132.556256178017, None, None, None, None, None, None, 101.353998662036, None]"
CCOC(C)=N,"[None, 82.573909309975, 103.008739895032, 101.642025293022, None, 101.286855199027, None, None, 96.1168085480254, None, 95.6712771580445, None, None, 96.9219025950259]"
CC(C)=CCC(C)(C)C=O,"[98.5088728560142, None, None, 98.9311864130181, 58.3696321620183, 75.3079825990211, None, 81.0333747150478, None, 87.3310550390207, None, None, None, None, None, 106.205270741023, 83.0213232270225, None, None, None, None, None, None, None, 87.7031678760443]"
CCCCOC(C)(C)C,"[88.6670217000007, 88.3884077039907, 84.2769687360269, 84.5957433080068, 85.4340953320303, 84.536757462013, None, None, 100.220089899046, None, None, 96.5610849200452, None, 98.16750796002, None, 92.2551181620374, None, 100.156083981029, None, None, None, None, None, None, None, None]"
C=C(C)C=C(C)C,"[None, None, 109.00772593501, None, 94.7538590000422, None, 112.345446306037, None, 88.6632566460459, None, None, None, 84.4714965260351, None, None, None, None, None]"
CC(C)=C=C(C)C,"[None, None, None, None, None, None, 89.9050969570138, None, None, None, None, None, None, None, None, None, None, None]"
CCCn1nnnc1N,"[89.8756040340526, None, 83.28675953403, None, None, None, None, 116.799505188027, None, 100.845716372, None, None, 97.0869374620373, None, 93.1141779830443, None, 92.2362928920493, None]"
C=C/C=C(\C)C=C(C)C,"[None, 116.854725979995, None, 87.3291725119898, 109.189076036016, None, 94.4601847880346, None, 110.213170724034, None, None, 99.0805335550334, 84.1433093190433, None, None, 91.5108924880259, 80.9656037430405, None, None, None, None, None]"
CC(=O)OCC#N,"[97.5249387440015, None, 101.264264875013, 81.7104569260148, None, None, 97.3253908820416, None, None, 88.9625784390392, None]"
C=CCC#CC(=C)C,"[None, None, 107.935940563005, None, 133.69706753999, None, None, 109.796504748016, None, 106.486394773026, 74.7419694810233, None, 111.227225268042, None, 89.1978943140158, None, None]"
CC(=O)NCCN,"[89.1445560489721, None, 97.9271720129847, 98.6017441879938, 76.6138288280058, 88.4781414910139, 97.3605313860242, None, None, 106.338930158006, 89.7544947969303, None, 88.7153398930214, None, 97.7288791690217, None]"
CC(=O)C=C=CCO,"[None, None, None, None, None, None, 82.0110337369336, 94.7513489640129, None, None, None, 86.5774167299973, 78.3012005290259, None, 102.45213941201]"
C=C=CC#N,"[None, None, None, None, None, None, 87.4251813889971]"
C=CCCCN(C)C,"[None, 99.7990313600028, 74.2462373709908, 80.5577228930359, 79.5035077730223, 78.7887750220434, None, 109.515380716012, None, 106.39603347704, 84.5649953670131, None, 97.3341760080195, None, 91.5497980460347, None, 91.4632018040393, None, None, None, None, None]"
C=C(C)CCC(=O)O,"[None, 99.1414019280224, 97.1948690100145, 73.758035368975, 95.1435420889858, None, 112.875691410982, 111.247933065025, None, 88.7793458110025, None, None, 86.7437066150055, None, 92.383757506998, None, 112.445847745997]"
CCCCCC(=N)OCC,"[87.6686548809888, 87.5782935850029, 87.2017881849904, 82.614697394979, 99.5103772199825, None, 98.3915286730251, 82.2821176249626, 89.927059771994, 100.186204412988, None, None, 95.1711524850231, None, 97.3134682110361, None, 96.0603327379897, None, 91.0201804500164, None, 97.2827202700067, 96.0854330979976, None, 101.292502780049, None, None]"
C=CCC/C=C/CC,"[None, 99.4677066080189, 60.68765040798, 99.8479770619863, None, 99.3578925330108, 75.5106680060087, 109.224844049032, None, 105.804292490036, 84.1087963240234, None, 84.0341227530336, None, 106.362147991019, 106.543498092025, 83.3099773670071, None, 100.370064550024, None, None]"
C=CCC/C=C/CCCC,"[None, 99.5812857370175, 60.7861693210166, 99.2725513090123, None, 99.7187102079916, 74.2631801139837, 87.9792718359893, 88.3024389710294, 109.36101350201, None, 105.931676817036, 84.2418282320086, None, 84.1508394270243, None, 106.487022282025, 106.076003887028, 83.7912767700047, None, 97.6171825670183, None, 97.0417568140087, None, 100.137258711005, None, None]"
CCOCCOCCOC,"[87.3800007410042, 85.1335185210045, 85.2759630640372, 82.350516106004, 84.7350503060118, 84.4482786929867, 82.3781265020056, 85.0745326750107, 85.8131107680365, 101.062834485987, None, None, 93.5157837430291, None, 94.4978353279396, None, 94.7915095400185, None, 94.7733117790288, None, 94.5743914260316, None, None, None, None]"
C=C/C=C/CC=C,"[None, 115.120291103986, None, None, 80.2056903439973, None, 110.218190796021, None, 107.185439799009, 108.144901060012, 107.796006056002, 70.8708664600234, None, 106.06910128801, 109.656570241012, None]"
CCOc1cccnc1N,"[89.0221917939957, 59.1697061369958, 102.944733977015, None, None, None, None, None, 108.442967835009, None, 101.637005221035, None, None, 94.8084522830471, None, 110.409581041037, 112.959150108021, 107.122688899061, 96.1055133860183, None]"
CCCCC#CCO,"[89.4959610889767, 89.6151877989967, None, 124.761339379972, None, 119.298246025996, 82.3072179849706, 100.109648315003, None, None, 97.2375396220138, None, 98.621196967016, None, 87.8600451260049, None, 82.0982574879988, None, None]"
C=C/C=C/CCC=C,"[None, 115.186807057997, None, None, 55.6092200709964, 99.6534492720137, None, 110.257723862993, None, 107.063703052996, 108.179414054997, 106.999069626016, 78.7197490320036, None, 84.262536028992, None, 105.976229955995, 109.406821659001, None]"
C=C/C=C/CCCC,"[None, 114.408068389001, None, None, 69.0328925990268, 87.9767617999956, 88.9324580070083, 110.213798233032, None, 107.025425004021, 108.106623011038, 106.758106170018, 78.4894532290144, None, 97.6046323870143, None, 97.0147739270411, None, 100.149808891009, None, None]"
Nn1cn[nH]c1=O,"[62.5118190710115, None, None, None, None, None, None, 85.5621071679212, None, 117.760848976026, 97.014146418007]"
CC[C@]1(C)CCCO1,"[89.6503283029793, None, None, None, None, None, None, None, 98.7385411500051, None, None, 96.834051334998, None, 100.440973066987, None, None, 96.0346048690189, None, 96.1262211830016, None, 91.7763287949978, None]"
NC1CCCC1,"[84.0849509819945, None, None, None, None, None, 98.3463480249965, None, 88.1254814329768, None, None, None, None, None, None, None, None]"
O=Cc1ccc[nH]1,"[None, 110.863897557032, None, None, None, None, None, 91.461319277044, 117.902666010024, 118.089036183017, 117.757083922035, 100.553924687023]"
Cn1ccc(=N)nc1,"[69.7143673730184, None, None, None, None, None, None, None, 92.2896311569859, None, None, 111.923760257995, 114.481486941994, 97.6717758499875, 103.650054092982]"
N[C@@H]1CCN(O)C1=O,"[None, None, None, None, 74.2430998259988, None, None, None, 99.8668023320101, None, None, 98.1047570600001, None, 91.995956945014, None, 77.2451028820171]"
Cc1cc(CO)c(C)o1,"[112.061812238004, None, None, 105.179293526009, None, None, 111.549764894012, None, None, 85.8764891770548, None, None, 118.066445859039, None, None, 103.336927102059, 85.3104760590214, None, None]"
CCc1c(N)o[nH]c1=O,"[None, None, None, 115.864516778034, None, None, None, None, None, 98.9167537060188, None, None, None, None, 89.0893352570402, None, None]"
CC1(C)CCC(N)=N1,"[None, None, None, None, None, 108.656948404004, None, None, None, None, None, None, None, None, None, None, 90.6430475410055, None, 98.4134914880053, None]"
C[C@]1(CO)COCCN1,"[None, None, 98.3438379890029, None, None, None, None, None, None, 102.305929815023, None, None, 92.6291135260206, None, 102.881983076995, 94.8705756739972, None, 95.7509708010217, None, 93.2032842609977, None, 96.9959486570173]"
CC(C)=CC1CC1,"[97.3071931210162, None, None, 107.70376223302, None, None, None, None, None, None, None, None, None, 105.154193166037, 91.5698783340196, None, None, None, None]"
C[C@H]1CC[C@@H](C)O1,"[None, None, None, None, None, None, None, 100.960550519031, None, None, None, 96.3596545310187, None, 96.3514969140393, None, None, 100.990670951026, None, None]"
CC[C@@H]1CCCN1,"[89.6164428170648, None, None, None, None, None, None, 99.8184841390607, None, None, 97.4841506590688, None, None, 96.3270240630654, None, 95.725870441085, None, 89.1859716430816, None, 90.9197790100558]"
CC[C@@H]1CCCO1,"[90.4817777279846, None, None, None, None, None, None, 100.312333722027, None, None, 97.8637936040378, None, None, 96.6112856400254, None, 96.2642731630098, None, 92.0041145620291, None]"
Cn1cccnc1=N,"[76.3163895620077, None, None, None, None, None, None, None, 93.4386001360457, None, None, 110.188070364026, 116.476965562021, 102.705653048012, 102.380603386013]"
CC1(C)OCC=CCO1,"[87.4182787899789, None, None, None, None, None, None, None, None, 100.924782506014, None, None, None, None, None, 81.4494131819961, None, 108.141136006022, None, None, None]"
CCC[C@@H]1CO1,"[89.3566540909717, 85.8896668659859, None, None, None, None, 99.8335443550227, None, None, 97.6454204720184, None, 96.2956486130376, None, None, 102.82362474, None]"
CCC1(CC)CC1,"[86.9953377240122, 94.4915602379911, None, None, None, None, None, 99.5781481920255, None, None, 95.7974064670114, None, None, None, None, None, None, 107.331649395997, None, None, None]"
OCCCN1CCNCC1,"[99.1734048869773, 88.9312029889758, 84.5844481459996, 83.0476786049916, None, None, None, None, None, None, 105.322993087003, 91.4180211560107, None, 101.012633766006, None, 91.2391810909985, None, 92.7885008120105, None, 90.8745983619916, None, 94.3033075380027, None, None, None, None]"
Cc1[nH]c(C)c(C)c1C,"[109.97785484895, None, None, None, None, 108.791862838948, None, None, None, 84.8806323940009, None, None, 85.5420268800075, None, None, None, None, None, None, None, None, None]"
COCC1CC1,"[84.513539629036, None, 94.329035407009, None, None, None, 95.1611123410128, None, None, 93.8339308060106, None, 105.996937753014, None, None, None, None]"
CC=C1CCCCC1,"[100.245190259018, None, None, None, None, None, None, None, 85.3933072469906, None, None, 105.96995486601, 84.5072645390162, None, 97.7891200330123, None, 97.5048584560166, None, None, None, None, None]"
O=C1CCCN1CCCO,"[None, None, None, None, None, 100.661856234929, 87.1258595960037, 91.9721116030029, 99.376717802999, None, 93.4404826630052, None, 96.332044135017, None, 91.1952554610024, None, 94.2669120160232, None, 100.474858553009, None, 93.8213806260066, None, 108.382726971018]"
CCn1cccnc1=N,"[84.2694386280102, 76.3170170709704, None, None, None, None, None, None, None, None, None, None, 91.0026101979181, None, 110.113396793036, 116.423627297013, 102.635372040011, 102.30718483302]"
CN(C)C1=NCCC1,"[82.2168566889847, None, 99.9810089700071, None, None, None, None, None, 89.6139327809998, None, None, None, None, None, 85.7980505520032, None, 95.5646006279215, None, 90.3443532570105, None]"
CN1CCC(C)(C)CC1,"[81.605662922994, None, None, None, 85.9310824599883, None, None, None, None, 91.5748984060426, None, None, 89.9847906000266, None, 98.8282749370282, None, 99.272551309048, None, None, None, None, None, None, None, None, None]"
N[C@@H]1NNC(=O)N1,"[None, None, None, None, None, None, None, 105.170508399996, None, None, 76.0848387409859, 80.5112872270105, 107.865032046006]"
CC1(C)CCCO1,"[84.1345241929941, None, None, None, None, None, None, None, None, None, None, None, None, 97.0015962380031, None, 96.1795594480097, None, 91.7995466280105, None]"
C=C1C=CC=NC1=O,"[None, None, None, None, None, None, None, None, 110.760986081006, None, 109.61515464701, 112.708146508013, 100.264015529006]"
C=C1CCC(CO)CC1,"[None, None, None, None, 85.1215958499989, 95.3449724780123, None, None, None, 110.248938737015, None, None, None, None, None, 95.6857098650081, 93.6902312450167, None, None, None, None, None, None]"
Nc1nc(N)c(N)c(N)n1,"[110.488647175016, None, None, None, None, None, None, None, None, None, 98.5866839720318, None, 85.8626839790183, None, 77.6837316730154, None, None, None]"
CC(C)N1CCOCC1,"[80.4246909850151, None, 77.7339323929957, None, None, None, None, None, None, None, None, None, 91.7637786150295, None, None, None, 90.1868484980158, None, 95.3813680000274, None, None, None, None, None]"
Cc1ccccc(=O)c1O,"[101.161353399059, None, None, None, None, None, None, None, None, None, 86.7706895020444, None, None, None, 108.49128602803, 106.17013023704, 109.866785756017, None]"
C[C@]1(CO)COCC(=O)N1,"[None, None, 97.2689150719702, None, None, None, None, None, None, None, 101.577391866007, None, None, 93.2039117700318, None, 104.09119292001, 96.7581227460471, None, 86.3082153690349, None, 109.437569599995]"
C1=C[C@@H]2CC=CCN2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.269147841984, 109.518518261004, None, 86.9087414820169, None, 108.313700981014, 109.616409665007, 75.6895080709853, None, 90.834437785986, None, 85.1956419119903, None]"
Nc1noc2c1CCCC2,"[111.660206478019, None, None, None, None, None, None, None, None, None, None, 93.9017017780179, None, 88.4015853929931, None, 97.7144464619868, None, 97.8054352670067, None, 86.6891133320007, None]"
CC(C)[C@@H]1CCCCC1=O,"[86.8415980190437, None, None, None, None, None, None, None, None, None, None, None, None, 94.3949238520211, None, None, None, None, 96.5560648480222, None, 97.9736076790102, None, 97.2400496580074, None, 89.5631045520212, None]"
NCC[C@@H]1CNC(=O)N1,"[86.8459905820326, 82.9234318230199, None, None, None, None, None, None, None, 98.5207955270198, None, 89.9540426590329, None, 97.8418307890219, None, None, 92.2086824960476, None, 104.955900322038, 104.359139263047]"
CC(C)NC1=NCCC1,"[81.0383947870351, None, 83.5685110750321, 104.399299839017, None, None, None, None, None, None, None, None, 91.5284627400172, None, None, None, 94.6559675960397, 85.9047270820192, None, 95.8162317370352, None, 88.9343405340392, None]"
O=C1NCCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 108.584157360045, 91.9532863330147, None, 96.7863606510114, None, None, None, None, None, None, None, None, None]"
CCCC[C@@H]1CCCO1,"[89.1784415349936, 87.6761849889698, 88.9889338169727, None, None, None, None, None, None, 100.251465349002, None, None, 97.0480319039928, None, 97.5098785280039, None, 98.649434872016, None, None, 96.6213257840001, None, 96.2730582889876, None, 91.9884268369973, None]"
O=C1CCCC[C@]1(O)CO,"[None, None, None, None, None, None, None, None, 97.8223780099996, None, 89.8021854810239, None, 97.807317794002, None, 98.4197665780252, None, 98.9016934900212, None, 106.305672181019, 93.4398551540068, None, 106.395405968006]"
Cc1nnc2ccccn12,"[114.052270785972, None, None, None, None, None, None, None, None, None, None, 90.0167935590171, None, None, 114.519137482006, 111.879207119037, 113.945594256027, 113.843937798034]"
N#CCC(N1CC1)N1CC1,"[None, None, 78.6582531499805, 77.3417392680228, None, None, None, None, None, None, None, 94.2505967820287, None, 91.5159125600132, None, None, None, None, None, None, None, None]"
Cc1nccc(C=O)n1,"[103.058940614976, None, None, None, None, 91.4763794930417, None, None, None, 92.2576281980311, None, None, 105.531326075012, 115.732112379011, None]"
C1=CC2(CCCCC2)OC1,"[None, None, None, None, None, None, None, None, None, None, None, 114.035955552013, 113.791854551023, None, None, None, None, 98.2974023230131, None, None, None, None, None, 78.3175157630204, None]"
C1=CC2(CCC1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 107.396282823012, 108.624945445013, 98.9161261970204, None, None, None, 83.3739832849882, None, None, None, None, None]"
C1=CCN2CC=CCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.3064533710271, None, None]"
C1=C[C@@H]2CCCCN2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.232124811006, 109.502830536008, None, 99.5009645850063, None, 97.5701193919945, None, 98.6400222370041, None, 90.9749998019878, None, 90.8796184340146, None, 84.7796034450063, None]"
NC1=NC(=O)[C@H](N)C(N)=N1,"[116.409194590014, None, None, None, None, None, None, 117.777791719018, None, None, 113.107869741038, None, None, 99.1319892930461, None, 117.706883202019, None]"
C=CCO[C@@H]1CCCO1,"[None, 96.1412813989636, 71.7349463530177, None, None, None, None, None, None, 109.676023019999, None, 106.882980461024, 79.8473827050102, None, None, 98.408471416018, None, 96.8547591320171, None, 93.4580529149965, None]"
C1CN=C(N2CCCC2)C1,"[None, None, None, 100.201264628986, None, None, None, None, None, None, None, 95.8463521689949, None, 86.0057560310138, None, 88.350129655016, None, 96.9338252659958, None, None, None, None, None, None, None]"
Cc1cc(=O)cc(C)o1,"[106.717945593977, None, None, None, None, None, None, None, None, 90.6279873250435, None, None, 115.045617532925, None, None, None, None]"
C1=COC2(C1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 116.637607866008, 113.340048071022, 82.1980314190322, None, None, None, None, None, 97.5751394640175, None, None, None, None, None]"
C1=CCN2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 108.423515056022, 109.517890752042, 75.190638416032, None, 90.5219383040259, None, 98.9374615030379, None, 97.9667050800276, None, 98.0965994430207, None, None, 84.4288259140358, None]"
C=COc1ccc(N)cc1,"[None, 74.5537167809993, 80.1310167729718, None, None, None, 105.360016118017, None, None, None, 113.368285976022, None, 106.689080180014, 111.359629666993, 111.655813914994, 90.0682492969942, None, None, None]"
C=COc1ccc(C)cc1,"[None, 81.136286191002, 80.4679891059771, None, None, None, 103.323121903987, None, None, None, 113.388366264007, None, 106.88862804201, 111.214047579004, 110.88272282702, 89.3528890370169, None, None, None, None]"
C[C@H](CN)N1CCOCC1,"[None, None, 87.6253567600267, None, None, None, None, None, None, None, 100.046269906021, None, None, None, 89.2587626870405, None, 100.597850317019, None, 92.0028595440322, None, 95.6574719600437, None, None, None, None, None]"
Cc1nccc(C(O)O)n1,"[102.809192033036, None, None, None, None, 96.790753214036, 82.3724789210198, None, None, None, 92.2526081260437, None, None, 105.677535672035, 114.683544840019, 74.8938266590323, None, None]"
N/N=C(\N)c1ncccn1,"[None, None, 106.480747192005, 110.028683078, None, None, None, None, None, None, 80.0105350449906, None, 81.9200449320207, None, 105.539483691992, 114.170869986994, None]"
CN(C)c1ccnc(N)n1,"[None, None, None, None, None, None, None, 111.652048861039, None, None, None, None, None, None, None, None, 113.072101728057, 105.123445225043, 105.69385090603, None]"
NCC1=Cc2ccccc21,"[57.2564311960109, 99.024685253996, None, None, None, None, None, None, None, None, None, 99.8360543910164, None, 62.8167884450263, None, 112.58829228903, 111.520899480014, 110.770398716018, 110.944846218006, 110.954258853018]"
CC/C=N/NC(=O)OCC,"[74.348521338018, None, None, None, 88.5321072649846, None, 98.8125872119608, None, 90.0356188290053, 100.520039201002, None, None, 81.8999646440001, None, 100.388262311013, None, 95.9348309379855, None, 101.448752521011, None, None]"
CC(C)C1CCN(C)CC1,"[86.5529438789878, None, None, None, None, None, 81.6552361340115, None, None, None, None, None, None, 94.9860373300268, None, None, None, 95.5175374530046, None, None, None, None, 91.6966351520206, None, None, None, None, None, None]"
CCCCN1CCOCC1,"[89.2079344579905, 86.6658954989879, 81.0170594810176, 80.3192694729602, None, None, None, None, None, None, 99.4419787390126, None, None, 97.0166564540364, None, 96.4857838400213, None, 91.4343363900408, None, 91.9099882120527, None, 94.9402291730354, None, None, None, None, None]"
CC1(C)C=CCC(C)(C)N1,"[62.3122712090159, None, None, None, None, None, 78.5559691830248, None, None, None, None, None, None, None, None, None, 108.198866834019, 106.827759669021, 85.0412746980234, None, None, None, None, None, None, None, 94.1552154140199]"
C1=CC2C3C=CC1C=CC23,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.4925576220197, None, None, None]"
C=COc1cccc(C)c1,"[None, 82.6253650480234, 80.3876679540016, None, None, None, None, 102.664864963008, None, None, 113.360755868006, None, 106.877332880002, None, 110.95112130799, 111.894267334999, 89.9163921190209, None, None, 111.240402957009]"
CC(C)CCC1CCCC1,"[87.4069836280074, None, 85.3487541079961, 87.8518875090255, 83.2735818450276, None, None, None, None, None, None, None, None, 95.0368655590054, None, None, None, None, None, 96.6200707660032, None, 92.3492445120138, None, None, None, None, None, None, None, None]"
N/N=C(/N)c1ccccn1,"[None, None, 100.183066867996, 104.536096800992, None, None, None, None, None, None, 78.0878474689939, None, 79.8147522370213, None, 110.533827823009, 110.55767316502, 112.598332433005, 106.241666263002]"
CN1C=CC=C(C(N)=O)C1,"[64.8750179650018, None, None, None, None, 103.742925425033, 98.1053845689985, None, None, None, 88.9004550480177, None, None, 107.908330167003, 114.998554358008, 107.292743838024, 110.728355613017, None, 70.751012241005, None]"
OCCc1ccccc1O,"[97.9654500619951, 79.7243909409997, 106.471334556993, None, None, None, None, None, 115.444713256988, None, 103.902940220021, 94.8348076610162, None, 90.3424707300153, None, 110.233878521017, 111.837791525034, 110.888370408006, 113.011233355032, 89.1815790800213]"
OCCc1cccnc1,"[96.3904024720124, 76.7054451419885, 104.051659853003, None, None, None, None, None, None, 105.344955902019, 94.9226589210084, None, 90.0770344230077, None, 111.356492122001, 113.173758186014, 107.336041959021, 106.212800849004]"
Cn1ccnc1CO,"[80.6323964639544, None, None, None, None, 106.340812685002, 84.2073152369887, None, 93.7749449600169, None, None, 118.890365176027, 115.811806022024, 80.7240127780085, None, 104.535469291994]"
Nc1cc(CO)ccn1,"[107.415735601999, None, None, 98.2923822510258, 85.0977505079878, None, None, None, None, 97.0536794850142, None, 113.143637754019, 82.8518957970222, None, 102.999954769018, 113.62744719301, 105.790487292]"
Nc1ccccc1CO,"[108.734132011023, None, None, None, None, None, 102.253846568012, 86.4268145700208, None, 92.3122214810359, None, 111.76876553503, 110.790479004039, 112.248809919995, 110.668114749027, 84.0767933650329, None, 104.972843065031]"
CNC(C(=O)O)C(=O)O,"[92.5600875360878, 80.7246402871496, 70.2609277121009, None, None, None, None, None, 95.1404045441364, None, None, None, 83.9399964030929, None, None]"
C=CC/C=C/CCCC=C,"[None, 85.6612535899919, 86.3715937779819, None, 99.8567621879997, 74.6949063059995, 74.9659901940285, 99.4143683430109, None, 109.826625180011, None, 106.933808690002, 74.5844647220286, None, 107.251328244021, 106.429291454028, 84.0228275910265, None, 97.8951690540299, None, 84.0975011620163, None, 105.753464261022, 109.584406706016, None]"
NC1(CO)CCOCC1,"[89.0692549690552, 80.5596054200312, 97.2155768070335, None, None, None, None, None, None, 100.142906292026, None, 92.331046751024, None, 105.771034513049, None, None, None, None, None, None, None, None]"
CCN(CC)c1nn[nH]n1,"[81.3477567240031, 78.7059438340028, None, None, 108.607375193022, None, None, None, None, None, 100.417755234046, None, None, 90.333058095039, None, None, None, None, None, None, 88.0991260550434]"
OCCC1OCCO1,"[94.0912094959674, 87.822394585993, 86.2749573920119, None, None, None, None, None, 101.730504062013, None, None, 97.9961980029888, None, 89.9245497360003, None, None, None, None]"
CC1=CCCC(=O)N1,"[104.682933907014, None, None, None, None, None, None, None, 88.339462002043, None, None, 112.686183693032, 80.3562925040094, None, 90.9279366270353, None, None]"
O=C(O)[C@@H]1C[C@H](O)CCN1,"[None, 111.770020553027, None, None, None, None, None, None, None, None, None, None, 102.551913343044, None, None, 106.675274982049, 101.981507662057, None, 93.6306178900246, None, 96.1494390160857]"
CCN(CC)C(=O)[C@H](C)O,"[82.1628909150139, 92.4364682630076, None, None, 94.5323483230308, None, None, None, None, 100.691349158033, None, None, 91.2743215950168, None, None, None, None, None, None, None, None, None, None, 107.15280933102]"
Cc1cc(O)cc(=O)[nH]1,"[107.592065631017, None, None, 114.568710692988, None, None, None, None, None, 89.4884309809957, None, None, 117.064941494999, 91.4895571820084, 115.90844240803, None]"
CCC(C)(CC)CC,"[88.2597683589945, 83.6808351859625, 85.2803556270261, None, None, None, None, 98.9280488679547, None, None, 96.5410046320245, None, 99.1106539869573, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)NN,"[91.3828806519924, None, 82.2551347379951, 81.1977820730251, None, None, None, None, 83.5810612550361, None]"
CCCC(C)(C)CCC,"[88.0702606410092, 86.7029185299658, 83.616201758983, 85.8771166859819, None, None, None, None, None, None, None, 96.0201721620197, None, 96.7286298230145, None, 100.051917487006, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(C(C)C)C(C)C,"[84.6980272750339, 81.2065671990029, 79.1458276430336, None, None, None, None, None, 98.040751142019, None, None, 92.6548413950269, None, 91.694125116027, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@H](O)C(C)(C)O,"[89.1558512109793, 87.1321346859879, 87.9679766740178, None, None, None, 85.6097978520148, None, 97.8888939640101, 99.7212202440209, None, None, 97.0486594130269, None, 96.6734090310113, None, 97.2180868430272, None, None, 104.194104396035, None, None, None, None, None, None, 104.524801639021]"
NC(C(=O)O)C(=O)O,"[84.9684836540288, 71.5460661439952, None, None, None, None, None, 108.996430773003, None, 74.328441050033, None, None]"
C=C(CCCC)[C@H](C)O,"[None, 97.4791305869745, 74.5292439299897, 87.3178773499827, 88.2265103820071, None, None, None, 108.958152724028, None, 84.5976258350377, None, 96.2705482530296, None, 95.9862866760339, None, 100.122826004041, None, None, None, 100.085802973028, None, None, 103.672644417032]"
COC(OC)=C(OC)OC,"[None, 96.2887460140194, None, None, None, None, None, None, None, 96.6401510540596, None, None, None, None, None, None, None, None, None, None, None]"
N#CC(C#N)N=O,"[None, None, None, None, 16.6308710269587, None, 63.6325501449998]"
CC(C)C[C@H](C)C(C)C,"[86.825910294119, None, None, None, None, None, 85.9066096090858, None, None, None, None, 94.2869923041152, None, None, None, 96.2617631271231, None, None, 99.148304527112, None, None, 93.4078521951233, None, None, None, None, None, None]"
C=C[C@H](O)[C@H](O)C=C,"[None, None, None, None, None, None, None, 109.568091472022, None, 105.622942388995, None, 104.874951660993, None, 104.896914476009, 105.627962461018, 109.588171760007, None]"
O=CCC(=O)C(=O)O,"[None, 73.4423983419872, None, None, None, None, None, 90.6813255900158, 88.684591951992, None, None]"
C=CC[C@H](N)C(=O)O,"[None, 101.682813378026, None, None, None, None, 112.588919798028, 109.332148088047, None, 106.879215407033, 86.9959652330463, None, None, 102.449001867018, None, None]"
O=C1CCCNC1,"[None, None, None, None, None, None, None, 86.7838671910111, None, 95.3568951490178, None, 89.6848412979992, None, 92.5563224819903, 71.4349970509903, None]"
C=C(C=O)CCC,"[None, 95.0036075819824, None, None, 76.8503997209792, 89.4627031119893, 110.622934100998, None, None, 86.3935565929978, None, 97.0637196290246, None, 99.8473495530235, None, None]"
CC(C)(C)CC(C)(C)C,"[79.9766495590762, None, None, 78.8452508321148, None, None, None, None, 98.7259909701081, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=N)CC,"[89.9333348620138, 82.6172074310083, None, None, 99.3384397540243, 84.1979026020125, 101.297522852036, None, None, 96.0829230620396, None, 96.6363860000334, 90.8570281100359, None, 99.5630879760278, None, None]"
CCCC[C@H](C)CCO,"[89.2066794400293, 85.4667258000193, 86.5014881410107, None, None, None, None, 93.5866922600285, 100.11529589606, None, None, 96.9846534950458, None, 95.2119405700628, None, 95.8984354160417, None, None, 98.6732802140628, None, None, 95.3230096630321, None, 91.9237934100535, None, 102.90269087405]"
C=C(C=O)CCCC,"[None, 95.2301383310168, None, None, 77.122738627005, 87.761526213004, 88.97638363704, 110.643014389019, None, None, 86.1538481550323, None, 97.1270980380072, None, 96.8610342220369, None, 100.189341958016, None, None]"
O=CCCCCCO,"[None, 84.8693372319581, 82.7031761640053, 87.2570089769936, 88.52206712101, 85.6512134459815, 95.3675628019909, 88.4135080639987, 88.6789443710063, None, 93.6601108129858, None, 92.7866182850153, None, 93.6237152910063, None, 91.0503008820117, None, 103.649426583984]"
C=C[C@H](O)/C=C/C,"[None, None, None, None, None, 102.334795228986, 109.819722580993, None, 108.131095862012, None, 105.258987168951, 108.910462040006, 106.274924240025, 87.2752067380191, None, None]"
CN1CCC[C@@H]1CO,"[79.8373425609642, None, None, None, None, None, 98.0633414659977, None, 91.5077549429981, None, None, 90.761019232993, None, 96.3370642070044, None, 96.3947950350013, None, None, 92.5826778599951, None, 106.017018040999]"
C/C=C/CCC(C)=O,"[101.579274392931, None, 99.7965213240092, 69.2983289059987, 84.0196900459987, None, None, 86.813360114008, None, None, 106.51714271402, 106.608131519004, 84.5097745750098, None, 90.3010551360128, None, 95.0500432480078, None, None]"
CCC(=O)c1ccc(C)o1,"[84.3572898880024, 85.6731762609974, None, 106.960164068007, None, None, None, 112.599587451037, None, None, 100.323001375, None, None, 89.1878541700055, None, 119.084892966, 118.40906577303, 85.8520163260096, None, None]"
CCCCCC(C)(C)C,"[89.1671463729864, 87.5356229729679, 86.4820353620241, 87.2959145350024, 83.8697153950207, 85.9160222439907, None, None, 100.083292936927, None, None, 97.0831724080111, None, None, None, 95.8545097860456, None, 97.3605313860242, None, 100.120315968012, None, None, None, None, None, None, None, None]"
CC(C)CCCCC(C)C,"[87.2406937430348, None, 85.5169265199996, 87.5224452840012, 86.0032459950202, None, None, None, None, None, None, None, 94.9427392090291, None, None, None, 97.29778048604, None, 95.4353337740338, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCN1CC1,"[97.7445668940177, 84.6089209970092, 81.8252910730459, None, None, None, 105.022416276013, 93.1066478750277, None, 95.0280804330276, None, 104.934565016021, None, None, None]"
C=C=CCCCCC,"[None, None, None, 76.1758275460058, 88.2302754359976, 87.2858743909921, 89.2443299800413, None, None, None, 86.0641143680092, None, 97.587062135023, None, 97.0662296650182, None, 97.0919575340246, None, 100.11717842302, None, None]"
C=C=CCCCCCCC,"[None, None, None, 76.2341858830369, 88.165014499984, 87.4389865869979, 87.7891366090056, 87.518680229975, 89.24997756092, 90.0914671300069, None, None, 86.0835671469957, None, 97.558824230023, None, 97.0248140710158, None, 97.2795827250146, None, 97.3611588950227, None, 97.0881924799985, None, 100.089568027018, None, None]"
CC(C)CCCC(C)C,"[87.2965420440008, None, 85.6355257209855, 86.6960159310189, None, None, None, None, None, None, None, 94.9320715560203, None, None, None, 96.5410046320245, None, 95.5915835150317, None, None, None, None, None, None, None, None, None, None]"
CCc1cc(N)no1,"[None, None, None, None, 111.613143303031, None, None, None, 100.501213931013, None, None, None, None, 119.903792211037, 94.6760478840247, None]"
C=C[C@@H]1CCOCO1,"[None, None, None, None, None, None, None, None, 109.587544251008, None, 108.039479547993, None, 100.567729884988, None, 94.9358366100108, None, 94.6051393669897, None]"
C[C@@H]1CNC(=O)O1,"[None, None, None, None, None, None, None, 102.301537252034, None, None, None, 92.1672669020452, None, 106.02894071204]"
N#CCCN1CC1,"[None, None, 79.3698483560031, 80.8495145780126, None, None, None, 92.6950019709969, None, 94.3171127360035, None, 105.137877932007, None, None, None]"
C[C@@H]1COCO1,"[None, None, None, None, None, None, 101.508993385109, None, None, None, 94.0554414831291, None, 92.4998466720972, None]"
CC(=O)c1cc[nH]c1,"[85.0908479090409, None, 106.267394132009, None, None, None, None, None, 95.3462274960448, None, None, 117.487882561037, 118.307409315037, 98.9882897320166, 117.990517270016]"
CC(=O)c1ccc[nH]1,"[87.9435038230082, None, 110.317337218021, None, None, None, None, None, 95.0920863510087, None, None, None, 117.886978285028, 117.784694318001, 99.7971488330076]"
O=C1CC[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 89.671036100034, None, 96.5522997940317, None, None, 110.086413906033, 110.57587092601, None]"
O=CCCCCC=O,"[None, 84.3485047620246, 82.5375137880312, 88.5986232190307, None, None, None, 88.7291450910222, 87.3385851470374, None, 95.9649513700165, None, None, None, None, None, None]"
C=C[C@](C)(O)C1CC1,"[None, None, None, None, None, None, None, None, 109.382348808027, None, 107.080018287026, 101.889263839005, None, None, 105.939206925017, 105.336798285004, None, None, None, None]"
CC(C)N[C@H](CO)C(C)C,"[None, None, 81.8754917930262, None, None, 96.5133942360229, None, 87.1635101360514, None, None, None, None, 89.1859716430459, None, None, None, 94.0278310870204, None, 90.8865210330328, None, 103.06207816004, 94.2782071780304, None, None, None, None, None, None]"
CCN1CC1,"[86.0396415169996, 79.2142261239858, None, None, None, 100.783592980996, None, None, 93.2679176879951, None, 104.627713115011, None, None, None]"
O=C(CCN1CC1)NCO,"[None, 89.825403314001, None, 79.595124087005, None, None, None, 100.421520288001, 94.5310933049983, None, 92.9930687459934, None, 92.4113679029996, None, 104.831653539995, None, None, None, 110.115279319996, 95.1686424489938, None, 105.634237551002]"
COC1=CCCC1,"[60.6274095439538, 105.865788371988, None, None, None, None, None, 97.5337238699437, None, None, 118.660696882001, 84.7921536250103, None, 95.3562676400194, None, 86.7129586740118, None]"
C=C[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, 106.566715925038, None, 97.5161536180237, None, 96.6520737250295, None, 93.2403072920469, None]"
O=C(O)c1cnc[nH]1,"[None, 111.045875167036, 117.407561409026, None, None, None, None, None, 115.362509578017, 116.433039932025, 115.861379233041, 100.568984903021]"
O=C1CC=NO1,"[None, None, None, None, None, None, 81.8215260190197, None, 111.156316751043]"
CC#CC#CC#CC,"[None, None, 161.175059140993, None, None, None, None, None, None, None, None, None, None]"
C=Cc1ncc[nH]1,"[None, 121.434914170988, None, None, None, None, None, 108.837670996011, None, None, 115.713914618021, 119.320836350011, 90.0933496570022]"
CN1CC1,"[78.7950501120097, None, None, None, 94.7902545220038, None, None, 104.712426830029, None, None, None]"
C=C1NC(=O)N=C1C,"[None, None, None, None, None, None, 105.961169739961, None, None, None, 101.042126689003, 91.6458069230063, None, None]"
CC(C)N1CC1,"[85.8168758220092, None, 79.6101843030027, None, None, None, None, None, None, 92.2783359949966, None, None, None, 104.558059616008, None, None, None]"
Cc1cnn(C)c1,"[None, None, None, None, 95.1335019450111, None, None, 90.4453822060051, None, None, None, 92.97236094901, None, None, 117.864387961014]"
NCCCN1CC1,"[86.511528285021, 81.5830725990154, 84.5204422279829, 79.2085785430179, None, None, None, 97.8926590180362, None, 90.3023101540097, None, 98.1185622580366, None, 93.8301657520201, None, 104.941467615003, None, None, None]"
C[C@H]1CC(=O)C[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, 101.763134530038, None, None, None, 91.4192761740432, None, 91.4217862100368, None, None, 101.765644566031, None, None]"
CC1(C)OOC(C)(C)OO1,"[None, None, None, None, None, None, None, None, None, None, 102.577013703052, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)c1ccc[nH]1,"[84.5141671379987, 86.5353736269964, None, 110.815579364011, None, None, None, None, None, 100.397047436991, None, None, 89.3723418160034, None, 117.211778601021, 117.847445218021, 117.793479444014, 99.6867072490011]"
COC(=O)CCN1CC1,"[93.3074507550201, 101.02141889202, None, 94.3804911450218, 81.6401759180139, 79.4357368010151, None, None, None, 98.2628893279932, None, None, 93.2942730660177, None, 93.9449998990156, None, 104.814710797002, None, None, None]"
CN(C)C1=NCCCC1,"[78.8352106879618, None, 91.3351899680058, None, None, None, None, None, None, 88.5540700800005, None, None, None, None, None, None, None, 97.2563648920019, None, 96.6219532929985, None, 89.9251772450344, None]"
C=C[C@]1(C)CCC(=O)O1,"[None, None, None, None, None, None, None, None, None, 109.690455726998, None, 107.640383824002, 102.238786352014, None, None, 98.2992848500083, None, 94.6070218940206, None]"
CC(=O)C[C@@H]1CCCO1,"[85.5137889750075, None, 84.3353270729865, None, None, None, None, None, None, 94.6195720740246, None, None, 90.71019100405, None, None, 96.7022744450454, None, 96.4280530120243, None, 92.4339582270496, None]"
O=N/C=C1/C=CN=CN1,"[None, 68.2372111869669, None, None, None, None, None, None, None, 107.01161980602, 114.948353637992, 108.408454839989, 108.188826690008, 64.9026283610035]"
Cc1occ(O)c(=O)c1O,"[110.897155534019, None, None, None, 117.845562691026, None, None, None, 117.672997715962, None, 87.239438725038, None, None, 114.574985783008, 91.5818010049895, 90.0356188289696]"
C=C(C(=O)O)C1CC1,"[None, 101.271167474031, None, 111.859754340014, 111.252325628014, None, None, None, 110.821854454031, None, 111.11490115704, 93.6318729080571, None, None, None, None]"
N#CCC1(CC#N)CCC1,"[None, None, 83.5227029180051, None, None, None, None, None, None, None, 92.4389782990012, None, None, None, 99.3710702220132, None, 98.5753888100246, None, None, None]"
CC1(C)C=CC(=O)CC1,"[69.0874858820316, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.697865306027, 111.235382885021, 90.2376767270302, None, 97.4213997590133, None]"
NNCC1CCCCC1,"[66.1049356049999, 67.1158526039801, 80.0751684719701, None, None, None, None, None, None, 79.9804146129954, None, 77.3944500239967, 90.5828066770149, None, 95.6562169420112, None, None, None, None, 97.4885432219864, None, None, None, None, None]"
OC(O)c1ccncn1,"[82.2319169049824, None, 97.2406771670058, None, None, None, None, None, None, None, 74.6120751180303, None, 114.285704134025, 106.233508646023, 107.606498338016]"
C[C@@H]1CC[C@]2(CCNC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.423402815032, None, None, None, 95.1309919090175, None, 94.681067956012, None, 95.5915835150317, None, 89.184089116015, None, 90.7258787290104, 89.1709114270126, None, 95.1033815130158, None]"
CC(C)N1C(=O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 94.9904298930157, None, None, None, 116.557286714032, None]"
CC1(C)C=CC(=O)C=C1,"[None, None, None, None, None, None, None, None, None, 101.271167474031, None, None, None, None, None, 107.707527287011, 111.914347623019, None, None]"
O=C(O)CCc1cnc[nH]1,"[None, 112.890751627015, 97.926544504022, 76.1457071140106, 113.555283658014, None, None, None, None, None, 112.537464060016, 93.0219341600275, None, 87.4985999420257, None, 115.285953480032, 115.05440265901, 97.2933879230154]"
Cc1cc(C=O)nc(C)n1,"[100.525059273025, None, None, 91.7060477870325, None, None, None, None, None, None, 91.8873978880384, None, None, 115.317328930024, None, None, None, None]"
CCCc1cccc(C)c1,"[89.4714882380028, 77.1189735729788, 101.000083586002, None, None, None, None, 102.406958764017, None, None, 100.093333081009, None, None, 97.264522509017, None, 87.7483485240016, None, 111.084780725009, 110.651172005998, 111.142511553006, 89.7381795630072, None, None, 110.595951213995]"
N#CCNC1CCCCC1,"[None, None, 76.7826287490076, 86.5786717480298, None, None, None, None, None, None, 80.4428887460405, None, 97.5042309470181, 92.482903929033, None, None, None, None, 97.7018962820185, None, None, None, None, None]"
CC1(C)CCC(=O)[C@@H]2O[C@@H]21,"[84.2330431059951, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6545837609874, None, 87.9108733550193, None, None, None]"
C=Cc1ccc(CO)cc1,"[None, None, None, None, None, 99.0315878530143, 82.771574645011, None, None, None, 108.958152724028, None, None, 110.220073323017, 110.901548097008, 81.1205984660416, None, 102.786601709022, None, None]"
CN(C)CCc1ccco1,"[78.7159839780488, None, 79.7137232880266, 65.9612360440417, 109.477730176, None, None, None, None, None, 91.8077042450256, None, None, None, None, None, 90.9247990820432, None, 83.8615577780413, None, 118.310546860029, 118.145511993017, 117.774026665028]"
N#CCCNC1CCCC1,"[None, None, 75.3393580489776, 83.8270447830214, None, None, None, None, None, None, 92.085063223003, None, 91.0691261519998, None, 92.396307687002, 88.889787395009, None, None, None, None, None, None, None, None]"
CC1=C/C(=C/N=O)N=CN1,"[107.694977107007, None, None, None, 60.8282124239818, None, None, None, None, None, None, None, None, 114.031562988989, 112.665475896013, 105.061949342984, 54.5142168660144]"
CN(C)c1nccc(N)n1,"[86.5083907400289, None, 102.766521421001, None, None, None, None, 108.372686827008, None, None, 90.2414417810563, None, None, None, None, None, 104.612025390015, 115.03808742498, 101.820237849036, None]"
OC[C@@H]1CCNC1,"[None, None, None, None, None, None, None, 103.670761890037, 93.5352365220157, None, None, 93.4298150100322, None, 89.9050969570138, None, 91.342092567024, 88.8810022690312, None]"
C[C@H](CO)N1CCNCC1,"[None, None, None, None, None, None, None, None, None, None, 100.274683182015, None, None, None, 93.1681437570151, None, 105.393901604038, 92.061845390026, None, 91.706675296031, None, 97.1365106730191, None, None, None, None]"
CCCc1ccc(C)cc1,"[89.4765083100258, 76.9476636159833, 101.406709417975, None, None, None, 102.775934055978, None, None, None, None, None, None, 97.3297834449949, None, 87.6284943050188, None, 110.621051574003, 110.72333554103, 89.4802733640163, None, None, None, None]"
c1ccc(CN2CC2)cc1,"[None, None, None, 97.041756813973, 68.2378386960009, None, None, None, None, None, None, 111.250443101019, 110.92288340299, 110.799891639015, None, None, 104.800905599001, None, None, None, None, None]"
NCC1CCC(CO)CC1,"[86.7706895020087, 80.4485363269906, None, None, None, 85.1956419119903, 95.2194706779724, None, None, None, 97.8430858070187, None, 90.5765315869951, None, 96.5811652079945, None, None, None, None, 96.3439668060226, 93.732901857016, None, 103.232133099003, None, None, None, None]"
O=C1CC[C@H](CO)N1,"[None, None, None, None, None, 97.2494622930193, None, None, 94.9866648390252, None, 97.0574445390404, None, None, 93.3018031740343, None, 105.240789408032, 108.369549282016]"
CCC#CC(=O)OCC,"[78.7793623869958, 126.382822636016, None, 122.225575511025, None, 96.7192171880026, None, 90.0218136310045, 102.085046647045, None, None, 86.156358191026, None, 95.875217583029, None, 101.544761398018, None, None]"
CNc1nnccc1C#N,"[86.6765631520323, 110.200620543994, None, None, None, None, None, None, None, None, 92.376227399017, None, None, 98.8276474279941, 109.695475799021, 112.477223196025]"
CC1=CC(=O)[C@H](C)C[C@@H]1C,"[100.146043837018, None, None, None, None, None, None, None, None, None, 86.3904190480414, None, None, 111.219695160025, None, 100.542629525016, None, None, 97.6303602560207, None, None, 100.622323168029, None, None]"
COC(=O)NC#N,"[None, None, None, 91.0904614580173, None, None, 99.3673051680584, None, None, None]"
C1CN1ON1CC1,"[None, None, 33.2134238610038, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(O)CC,"[85.9191597890184, 68.1612825980159, 63.3413859689859, None, None, 100.87207175004, None, None, 94.7908820310201, None, 71.1450878930445, None, None, None, None, None]"
CN(C)C(CO)(CO)CO,"[76.5868459409669, None, 75.5131780420381, 77.4026076409761, 96.5736351000135, None, None, None, None, 90.2709347040175, None, None, None, None, None, 93.4517778250481, None, 100.809948359019, None, None, None, None, None, None]"
COC(C)(CC(C)C)OC,"[None, 88.0552004250116, 86.2944101709984, 84.9923289960043, 85.7647925750158, 86.3408458369525, None, None, None, None, None, None, 101.41925959805, None, None, 97.1013701690365, None, 93.4938209280132, None, None, None, None, None, None, None, None, None]"
C=CC(C)(C)C=C,"[None, 81.9420077470009, None, None, None, None, 108.688323854031, None, 106.007605406022, 101.375961477016, None, None, None, None, None, None, None, None]"
CC[C@](C)(O)C(N)=O,"[90.2533644520262, None, None, None, None, 102.000960441008, None, 99.4055832169974, None, None, 97.7740598170146, None, 100.193107012007, None, None, 102.524302947006, 113.162463024007, None]"
CC[C@](C)(C=O)CO,"[88.6281161419919, None, None, None, None, None, 94.6214546009842, 99.9540260830039, None, None, 96.0132695630015, None, 100.200637120023, None, None, 87.173550280026, 91.0641060800125, None, 102.188585631998]"
CCN(C)C(=N)N,"[79.8636979390047, None, None, 92.6027581480158, None, 100.42779537802, 99.5599504310357, None, None, 89.3146109880422, None, 88.4837890720353, None, None, 96.0364873959785, 99.9195130880197, None]"
CCC(O)(CC)CCCO,"[None, 82.4170320599787, 98.8652979679704, None, None, 84.977896289005, 90.4679725299838, 86.9407444409004, 97.447127627984, None, None, None, None, None, 103.974476245983, None, None, None, None, None, 96.544769686015, None, 95.918515703991, None, 93.1719088110056, None, 103.88725249499]"
O=C(O)C(=O)CO,"[None, None, 84.0322402260027, None, None, 86.9664723100138, None, 73.6908919060018, None, 109.076751925014]"
CC[C@H](C)C(N)=O,"[89.8542687280708, None, None, None, 101.038361635084, None, 100.617303096077, None, None, 97.6360078370778, None, None, 100.82814612008, None, None, 112.563191929093, None]"
CC(=O)N(C)C(C)=O,"[85.2489801769983, None, 94.8448478050265, 96.0277022700364, None, None, None, 97.0028512560356, None, None, 95.0826737160325, None, None, None, None, None]"
CC[C@H](C)[C@H](O)C(N)=O,"[87.3881583579836, None, None, None, None, None, 103.461173884031, None, 99.9144930160324, None, None, 95.1190692380119, None, None, 100.23013004302, None, None, None, 102.861275280012, 114.360377705014, None]"
CC[C@H](O)C(N)=O,"[89.8185007149827, None, None, None, 103.442348614043, None, 98.4480044830252, None, None, 97.231892041028, None, None, 102.994934697031, 113.984499814036, None]"
CC(C)C(=NO)C(C)C,"[74.6472156219772, None, 92.4289381549909, None, 61.1858925539348, None, None, None, None, None, None, 86.6476977379982, None, None, None, 80.9668587610017, None, None, None, None, None, None, None]"
CC(C(N)=O)C(N)=O,"[82.2996878769896, 81.2850058239832, None, None, None, None, None, 100.656208654015, None, None, 87.2262610360356, None, None, None, None]"
CCN(CC)C(=N)N,"[79.2964298029744, None, None, None, 92.6153083279841, None, 100.703271829003, 99.6164262410358, None, None, 88.5691302959981, None, None, None, None, None, None, 96.8384438980226, 100.365671986999, None]"
CCCC(=O)N(CC)CC,"[89.4055997930265, 84.9816613430312, 84.8655721780033, None, 92.130243870996, None, 81.174564240048, None, None, 100.02054203705, None, None, 97.6416554180279, None, 92.7477127270422, None, 90.6373999600197, None, 100.48050613403, None, None, None, None, None, None, None]"
CCC(=O)N(CC)CC,"[86.7757095740317, 84.6861046039927, None, 92.2099375140088, None, 81.1488363710416, None, None, 100.369437041025, None, None, 92.4835314380314, None, 90.581551659018, None, 100.429677905051, None, None, None, None, None, None, None]"
CCN(CC)CCC(=O)O,"[80.9919591210454, 76.1582572939789, None, None, 76.3038393820394, 76.4669917220198, 94.0071232900014, None, 112.043614477014, 99.4043281990363, None, None, 91.2805966850366, None, None, None, None, None, None, None, None, 91.8146068440438, None, 111.337039343014]"
O=C(O)/C=C(/O)C(=O)O,"[None, None, 103.471841537004, None, None, 87.5877062200148, None, None, 109.983502429972, 111.02579487898, 86.4782703079623, None]"
CC(=O)CC[C@H](O)C(C)C,"[87.006005377021, None, 85.4027198820025, 85.5363792990218, None, None, None, 88.0803007850196, None, 95.2690438890256, None, None, 90.0218136310045, None, 96.9181375409998, None, None, 104.249952697001, 95.7534808370153, None, None, None, None, None, None]"
C[C@H](CN=C(N)N)C(=O)O,"[None, None, 86.438109732028, None, 101.255479749035, None, None, None, None, 100.559572268009, None, None, None, 90.144805395015, None, None, None, None, None, None]"
COCCC[C@H](N)C(=O)O,"[86.5730241670084, 88.7498528880056, 87.8769878689978, 92.0693754979713, None, None, None, None, 112.357996485969, 96.4449957549816, None, None, 95.2502186190018, None, 97.1904764470256, None, 98.8797306749696, None, None, 100.178674304972, None, None]"
C=C[C@H](OC(C)=O)C(C)C,"[None, None, None, 100.745942440931, 94.3020525200058, None, None, 88.1235989059816, None, 109.656570241012, None, 106.538478020038, None, 97.3147232290329, None, None, 94.4865401660394, None, None, None, None, None, None]"
CC(C)(CO)C(=O)O,"[79.4056163689841, None, 74.4746506470205, 95.7974064670114, 91.0101403060061, None, 109.960284596995, None, None, None, None, None, None, 93.973865313014, None, 104.065465051039, None]"
C=CC(C)C=C,"[None, 83.5666285480012, 64.858075222009, None, None, None, None, None, None, 101.205906538, None, None, None, None, None]"
C=C(C=C(C)C)C(C)(C)C,"[None, 107.587673068028, None, 98.1919808109939, None, None, 73.7373275720273, None, None, 108.589177431996, None, 97.7320167140138, 85.9837932159979, None, None, None, None, None, 99.9646937360126, None, None, None, None, None, None, None, None]"
NC[C@H](O)N=O,"[85.6374082480164, None, None, None, None, 100.316098776017, None, 84.9383632220335, None, None, None]"
C=CN(C=C)C=C,"[None, 83.3783758480128, None, None, None, None, 111.313194001003, None, 107.019149914001, None, None, None, None, None, None]"
N#CCNCNCC#N,"[None, None, 76.1463346229733, 82.9372370210207, None, None, None, None, 82.2890202240165, None, 97.9083467429966, 93.834558315009, None, None, None, None]"
CCCCCC[C@H](O)CO,"[89.123220743026, 87.0963666729712, None, 86.8679533969415, 88.7435777979858, None, None, None, 97.6196926029763, 99.990421605019, None, None, 96.8553866410155, None, 96.6050105500056, None, 96.9746133509998, None, 96.1776769210144, None, 98.4599271539951, None, None, 104.495308716024, 94.300797502009, None, 102.939713904992]"
CCCCN(C)C=O,"[89.0535672439878, 88.3212642409819, 82.0719021100297, 96.8271487359798, None, 96.3678121479981, None, 100.033719726052, None, None, 96.7029019540438, None, 97.8518709330322, None, 92.4069753400464, None, 92.4552935330314, None, None, 93.4505228070156]"
NC(CCO)CCO,"[86.1657708260379, 82.5895970350067, None, None, None, None, None, 99.082416081993, None, 89.7262568920016, None, None, None, None, None, None, None, None, None, None]"
C=C(C=O)CCC#N,"[None, 96.5265719249896, None, None, 72.3706129700179, None, None, 112.063694764999, None, None, 89.7576323419937, None, 92.9372204449917, None]"
CCC(=O)CCC(=O)O,"[84.6013908890282, 83.1493350629846, None, 83.3074673310134, 79.0924893780256, 93.8100854640352, None, 110.920373366996, 100.811830886014, None, None, 88.869707107024, None, 89.7651624500461, None, 92.0028595440322, None, 112.831138272023]"
CC/C(=C\N(C)C)C(=O)O,"[75.9894573730127, 98.6582199979939, None, 97.9485073190022, 74.9051218210395, None, 106.311947271003, None, None, 99.4620590270332, None, None, 86.716723728038, None, 102.414488872034, 90.414006756013, None, None, None, None, None, 107.004717207037]"
CC(C)CO[C@H](C)N=C=O,"[88.6814544070356, None, 85.2119571460205, 87.515542684983, None, None, None, None, None, None, None, None, 95.6179388930365, None, None, None, 94.2242414040239, None, None, 103.870937261031, None, None]"
C=CC[C@H](C(C)=O)C(=O)O,"[None, 99.901942835957, None, None, 87.265166593973, None, None, None, 109.908201349984, 109.544246130011, None, 105.51814838601, 85.4886886149995, None, None, 94.7927645580153, None, None, None]"
COCC(C)(C)C,"[83.8019444229778, 86.8604232889962, 83.51454530099, 87.9215410079923, None, None, None, None, None, 94.52419070598, None, 101.044636724997, None, None, None, None, None, None, None, None]"
CC(=O)NC(C)C,"[89.029721902048, None, 98.6393947280057, 96.8685643300179, 83.3407253080008, None, 97.3843767280354, None, None, 107.537472348012, None, None, None, None, None, None, None]"
CN(C)CC(=O)O,"[79.7124682700298, None, 75.5991467749994, 86.0001084500637, None, 109.464552486998, 93.8119679910304, None, None, None, None, None, 88.2177252560293, None, None]"
CC(=O)/C=C(/C)N,"[None, None, None, None, 106.133107205955, 111.672756657987, 94.8178649179876, None, None, None, 91.7549934889446, None, None, None, None]"
C#CC(C)(C)NC(C)(C)C,"[None, 113.495042793988, 68.0790789189737, None, 65.3676125300066, 77.7188721770337, 80.6236113379766, None, None, 130.599683115999, None, None, None, None, None, None, 96.9419828830109, 98.813842230029, None, None, None, None, None, None, None, None]"
C=C(C)CC=O,"[None, 100.083292937034, 89.8034404990208, 71.5485761800245, None, 110.485509630024, None, 88.5239496480409, None, None, 80.6587518420305, None, 88.0677506050156]"
C=CO[C@H](C)OCCCC,"[None, 99.1564621440557, None, None, None, 85.8131107679295, 86.8754835050295, 88.4919466890147, 88.9795211819964, 112.807920439046, None, 106.483884737033, None, 102.360523098028, None, None, 94.4231617570211, None, 98.3331703360655, None, 96.8152260650456, None, 100.240170187031, None, None]"
CCCCO[C@H](C)N=C=O,"[89.039762045987, None, 86.5121557939837, 86.7813571549818, None, None, None, None, None, None, None, None, 96.8522490959878, None, 97.8455958430124, None, 93.527706413999, None, None, 103.982006354, None, None]"
CC(=N)CC#N,"[94.7281311310002, None, 84.6076659790124, None, None, 92.5556949729919, None, None, 91.1067766920118, 86.0107761030011, None]"
N#CC/C=C/CC#N,"[None, None, 92.7772056500034, None, None, None, None, 80.809354002007, None, 109.322735453035, None, None, None]"
CCCCC#CC(C)=O,"[89.5731446960315, None, 77.0505750920089, 126.010709798992, None, 115.381962357003, 83.4988575760296, None, 100.172399215023, None, None, 97.191103956024, None, 98.7366586230098, None, 86.0697619489949, None, None, None, None]"
CNCCCC(=O)O,"[83.7385660139951, 83.7975518599175, 81.7669327360149, 86.1507106100402, 95.8758450920274, None, 111.574237744986, 94.898813579033, None, None, 93.2377972560176, 92.8192487530042, None, 96.4989615290237, None, 93.1022553120031, None, 112.363644066991]"
CC(C)CCC=O,"[87.3053271700143, None, 85.8357010920151, 81.8177609650293, 83.5208203910098, None, None, None, None, 95.1159316930198, None, None, None, 97.8041802489742, None, 87.7903916270381, None, 88.3225192590501]"
CCC/C=C/C(C)=O,"[89.8498761650462, 71.2944350350241, 99.8956677460085, None, 96.3916574900092, 84.2405732140118, None, 100.013639438032, None, None, 97.4791305870458, None, 80.218240524037, None, 108.08779774105, 110.589676124046, 94.7381712750462, None, None]"
C=C(C)C/C=C/C,"[None, 99.6616068889931, 83.0740339829964, 88.1737996259975, None, 101.493305660006, 110.392638298045, None, 88.6933770780412, None, None, 76.0603658900477, None, 107.209912650019, 106.431801490021, 86.7437066150412, None, None]"
COCCCNC(N)=O,"[83.6952678929974, 85.2784731000309, 86.9802775079789, 84.4865567419971, None, 97.2243619330114, 98.2641443460257, None, 95.1573472870223, None, None, 92.4785113660084, None, 98.4310617400323, None, 89.8078330620453, None, 103.062705669038, 107.434560871987, None]"
CCCCCNN,"[89.3673217440161, 87.5073850680036, 87.5237003020337, 80.7911562409816, 67.0179612000132, 66.6728312500285, 100.162359071049, None, None, 97.1421582540406, None, 97.2670325449393, None, 96.9884185490363, None, 90.9116213930408, None, 77.839981414049, 80.1241141740249, None]"
CC(=O)NCCC#N,"[92.3988177230313, None, None, 100.09270557201, 78.3112406730006, None, None, 97.353628787006, None, None, 110.283451731999, 95.9329484109902, None, 94.4375944639847, None]"
CC#CC=O,"[128.535806015002, None, 115.346194343987, None, 89.1960117870027, None, None, None]"
CC(C)CCC(N)=O,"[87.2275160539611, None, 85.8557813799644, None, 86.1726734249848, 100.779200418025, None, None, None, None, 95.0870662790214, None, None, None, 98.3595257139989, None, 91.4387289530297, None, None, None]"
CCCCNC(C)=O,"[88.836449130001, 88.451158603975, 82.3718514120214, 97.4565402629959, 98.1762930859978, 89.1175731620046, None, 100.284723326025, None, None, 96.6570937970168, None, 97.7439393849123, None, 92.3523820570059, None, 106.934436199001, 97.3919068360164, None, None]"
CC1=NCCO1,"[109.046003983984, None, None, None, None, None, 94.2926398849583, None, None, 86.2617797030095, None, None, None]"
OCC1=CCCC1,"[80.986939049058, 101.045264234067, None, None, None, None, None, 102.998699751093, 80.4623415250984, None, 112.391254463099, 83.3030747680959, None, 95.026197906068, None, 84.7469729770887, None]"
C1#CCCC1,"[None, None, None, None, None, None, None, 95.9015729609981, None, None, None]"
ONC1=NCCC1,"[62.3304689700057, 88.4135080639987, None, None, None, None, None, 71.3352231200281, 81.5171841540034, None, None, None, None, 90.8432229119994, None]"
Cc1ccnnc1,"[104.004596678014, None, None, None, None, None, None, 90.5482936820307, None, None, 110.983124267016, 107.641011333036, 107.163476984029]"
C=C1CCC1,"[None, None, None, None, None, 109.384858844003, None, 86.1764384790109, None, 99.0479030870087, None, None, None]"
CCCCN1CC1,"[89.1000029100133, 87.9830368899798, 84.3823902480104, 79.1652804219845, None, None, None, 100.190596976013, None, None, 96.9796334230228, None, 97.8719512209458, None, 93.6852111730294, None, 104.66599116395, None, None, None]"
C1=CC=C1,"[None, None, None, None, 99.4608040090185, None, None, None]"
C[C@@H]1C=CC1,"[None, None, None, None, None, 99.6358790200046, None, None, None, 109.996052609994, 109.952754488996, 90.5784141139903, None]"
CC1=CCCC1=O,"[109.522283314959, None, None, None, None, None, None, 89.5900874389887, None, None, None, None, None, 91.3063245540073, None]"
CC1COCOC1,"[88.9594408940115, None, None, None, None, None, None, 100.659973708041, None, None, 93.8264006979226, None, None, 89.903841939017, None, None, None]"
C[C@@H]1CCOCO1,"[None, None, None, None, None, None, None, 101.668380671027, None, None, None, 102.33918779201, None, 94.8473578410202, None, 94.5260732330109, None]"
C[C@@H]1COCO[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.9822639880039, None, None, None, 95.3455999870107, None, 94.4426145360077, None, None, 100.915997380001, None, None]"
CC[C@@H]1CCOCO1,"[90.916013955994, None, None, None, None, None, None, None, 100.307941159002, None, None, 98.4793799330173, None, None, 100.258995457019, None, 94.8699481650345, None, 94.5712538810039, None]"
CC1=CCCCC1=O,"[104.936447543016, None, None, None, None, None, None, None, 89.4175224639963, None, None, 106.952633960026, 80.8890476450198, None, 97.2419321850027, None, 90.8043173540263, None]"
CC1(CO)COCOC1,"[90.6995233510412, 87.0480484799148, 95.3939181799957, None, None, None, None, None, None, 100.100235680027, None, None, 92.979891056991, None, 102.290869599025, None, None, 93.7052914610144, None, None, None]"
Cc1c(C)c(=O)c1=O,"[110.732120667008, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1C=CCCCC1,"[None, None, None, None, None, None, None, None, 107.80290865502, 104.800905599037, 83.0495611320225, None, 95.8607848760298, None, 96.6847041930184, None, 89.2204846380301, None]"
CCC1COCOC1,"[94.4677148960156, 91.9369710989846, None, None, None, None, None, None, 100.431560432047, None, None, 97.5569417030277, None, 98.2039034820351, None, None, 94.5448985030348, None, None, None]"
O=C1CCCC(=O)N1,"[None, None, None, None, None, None, None, None, 92.9140026120147, None, 97.8957965630283, None, None, None, 119.468300965031]"
CC1(C)CNC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.990662662994]"
C1CCCNCCC1,"[None, None, None, None, None, None, None, None, 93.479388221014, None, 94.668517776008, None, 95.9323209020275, None, 90.9197790100202, None, 93.2679176880129, None, None, None, None, None, None]"
C1=COCCCC1,"[None, None, None, None, None, None, None, 107.193597416024, 105.408334311037, 94.1263500000214, None, 96.5974804420246, None, 96.5140217450213, None, 81.0201970260097, None]"
O=C1C=CN=C[C@@H]1O,"[None, None, None, None, None, None, None, None, 113.21140872599, 107.646658914022, 102.980501989996, None, 108.899166877999]"
C[C@@H]1CC(=O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, 100.670013852015, None, None, None, 90.4980929620147, None, None, 100.438463030994, None, None, 98.339445426014, None]"
O=Cc1ccccn1,"[None, 94.1709031390159, None, None, None, None, None, None, 92.6617439940095, 113.977597215018, 110.800519148013, 112.442710201005, 106.853487538027]"
NCCc1ccco1,"[87.5557032609886, 67.6617854339929, 110.636739298963, None, None, None, None, None, 98.7435612219924, None, 89.9063519750106, None, 84.9138903709883, None, 118.297369170991, 118.145511993017, 117.731356052993]"
CC1(C)CCC[C@]1(C)N,"[83.7404485409547, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5027265830142, None, 94.8084522830114, None, 95.7735611250003, None, 100.661856235, None, None, 98.7592489469885, None]"
CC1(C)CCC[C@]1(C)O,"[83.7191132350085, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.6009961500079, None, 94.7726842700304, None, 95.4139984680163, None, 99.7030224830312, None, None, 104.130725987017]"
O=C(C1CC1)C1CC1,"[None, 95.5118898720902, None, None, None, None, None, None, None, 103.635621386126, None, None, None, None, None, None, None, None, None]"
O=C1CC=CC=CC1,"[None, None, None, None, None, None, None, None, 78.243469701029, None, 107.563200217019, 106.790109129044, None, None, None, None]"
C[C@@H]1CCOC(=O)C1,"[None, None, None, None, None, None, None, None, 100.845716372035, None, None, None, 97.3975544170378, None, 94.1903559180382, None, 91.2567513430255, None]"
O=CC1=CC=CCC1,"[None, 100.566474867027, None, None, None, None, None, None, 90.1868484980158, 110.520650134007, 110.659957132012, None, 72.3718679880148, None, 77.6931443080273, None]"
CCC[C@@H]1CCCN1,"[88.8546468910977, 87.8223945860643, None, None, None, None, None, None, 100.129101094097, None, None, 96.7587502550455, None, 97.6767959221175, None, None, 96.3069437751161, None, 95.6976325361207, None, 89.166518864095, None, 90.9122489021105]"
Cc1ccncc1O,"[105.019278731021, None, None, None, None, None, 113.960026962991, None, 92.0706305160038, None, None, 111.977726032038, 107.06433056203, 105.144153022027, 87.2651665940087]"
O=C1CC=CCCC1,"[None, None, None, None, None, None, None, None, 82.9698674890097, None, 105.567721596992, 105.896536313017, 83.8019444230134, None, 95.6110362940183, None, 89.7005290229952, None]"
O=C1C[C@@H](O)C(=O)O1,"[None, None, None, None, None, None, None, None, 96.1168085480254, None, None, None]"
C[C@@H]1CC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 101.085424810001, None, None, None, 93.8289107339876, None, 123.380819579997]"
C[C@@H]1CCCC/C1=N/O,"[None, None, None, None, None, None, None, 61.9181955570121, None, 99.4815118060198, None, None, None, 97.1496883620215, None, 97.1634935600223, None, 97.8129653750234, None, 84.4125106800057, None, 81.757520101003]"
N#COc1ccccc1,"[None, None, 80.7409555210013, None, None, None, None, None, None, 113.982617287041, 111.731742504017, 112.269517717014, None, None]"
C/C=C1/CCCCC1=O,"[101.35839122499, None, None, None, None, None, None, None, None, 82.9378645300192, None, None, 104.428792762013, 83.3219000380127, None, 97.3517462600464, None, 97.2626399820217, None, 88.4417459690344, None]"
C=C1C[C@@H]2CCC(=O)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.321480435002, None, 86.4393647499892, None, None, 95.8532547680131, None, 89.5536919170093, None, None]"
C=C(C)[C@@H]1CCOCO1,"[None, 100.938587704015, None, None, None, None, None, None, None, 109.67163045701, None, 88.080928294018, None, None, None, 99.7274953340051, None, 94.9640745150109, None, 94.6415348890048, None]"
CC1=C(C)C(=O)CCC1,"[98.8326674999815, None, 102.911475999956, None, None, None, None, None, None, 84.1910000029942, None, None, 88.3815051050081, None, None, 90.9988451439989, None, 97.3479812059846, None, 81.1300111010178, None]"
CC[C@@H](C)[C@@H]1OC1=O,"[90.4227918820265, None, None, None, None, None, None, None, 99.9973242040016, None, None, 97.3624139130195, None, None, 101.016398820033, None, None, None]"
CN=c1ccn(O)cc1,"[77.5394046029874, None, None, None, None, 38.7022450839857, None, None, None, 79.1251198460146, None, None, 114.689819930003, 111.926270293989, 66.9545827909949, None, None]"
CCOC1=CCCCC1,"[88.7310276179818, 62.9893534199829, 101.435574832009, None, None, None, None, None, None, 101.367803860001, None, None, 97.0116363820134, None, 114.869915013012, 83.560353458017, None, 97.455285244999, None, 97.4370874840093, None, 87.3272899849946, None]"
CC(C)(C)c1ccno1,"[74.9239470909919, None, None, 107.710037322969, None, None, None, None, None, 101.487030570021, None, None, None, None, None, None, None, None, 119.696714241025, 115.192454639018]"
CC(=O)c1ccccn1,"[89.4319551709956, None, 93.9123694310266, None, None, None, None, None, None, 94.1075247300333, None, None, 113.787461988034, 110.612893957023, 112.439572656013, 106.537223002005]"
CC(=O)c1cccnn1,"[None, None, 95.4748668410054, None, None, None, None, None, None, 94.0516764290316, None, None, 113.107869741002, 111.264875808018, 108.29738574702]"
C=C1C[C@@H]2C(=O)CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.166485712037, None, 86.2680547930293, None, None, 89.4074823200217, None, None, None, None]"
CCOC1CCNCC1,"[87.1189569970212, 85.9467701849844, 86.3841439580216, None, None, None, None, None, None, 101.219711736019, None, None, 93.1486909780285, None, 94.7199735140208, None, None, None, None, 94.6929906270176, None, None, None, None]"
CC(=O)c1ccncc1,"[None, None, 95.317362081975, None, None, None, None, None, None, 95.1655049040373, None, None, 111.170121949008, 106.341440194, None, None]"
CCOc1nnc(C)o1,"[None, 64.2820219600009, 114.676642241001, None, None, None, 116.00884384799, None, None, 101.713561319056, None, None, None, None, 90.6104170730165, None, None]"
CCCc1ccncc1,"[89.6666435370094, 78.1794637829409, 101.507110858006, None, None, None, None, None, None, 100.277820727042, None, None, 97.4207722500505, None, 88.1832122610451, None, 111.813946183023, 105.909086493057, None, None]"
C[C@@H]1COCOC1(C)C,"[None, None, None, None, None, None, 84.6622592619815, None, None, 101.029576509035, None, None, None, 93.9010742690195, None, 93.2754477960295, None, None, None, None, None, None, None]"
CC(=O)CC1CCCC1,"[85.0249594640289, None, 84.1069137969925, 79.4953501560073, None, None, None, None, None, 95.0713785540253, None, None, 89.9471400600146, None, 92.9453780620068, None, None, None, None, None, None, None, None]"
N#Cc1nc[nH]c1C#N,"[None, None, None, None, None, None, None, None, None, 117.132084958008, 101.597472154028]"
NOCCN1CCCC1,"[55.8639887249952, 56.2681045210093, None, 77.612195646982, None, None, None, None, None, 82.3003153860237, None, 93.8144780270241, None, 87.3498803090089, None, 89.650328303015, None, 95.7861113050043, None, None, None, None, None]"
CC(C)C1(C)CCNCC1,"[83.9814119969884, None, 79.5643761460113, 83.9443889660105, None, None, None, None, None, None, None, None, None, 93.0307192860054, None, None, None, 97.7966501409933, None, None, None, None, None, None, None, None, None, None, None]"
CCCC1(C)CCNCC1,"[88.1254814330125, 85.1868567859768, 83.2836219890023, 84.8367067640405, None, None, None, None, None, None, 100.137886220003, None, None, 96.2611356180177, None, 95.5288326150118, None, 98.3877636190346, None, None, None, None, None, None, 94.1476853060032, None, None, None, None]"
CCc1cccc(O)c1C,"[78.3325759789824, 99.3760902939649, None, None, None, None, 112.199864218083, None, 102.310322378012, None, 99.5831682640128, None, None, 86.9338418419892, None, 111.29625125801, 111.079133144023, 111.712917233993, 86.187106131984, 89.7883802830231, None, None]"
Nc1ncnc2n[nH]nc12,"[None, None, None, None, None, None, None, None, None, None, None, 107.081273305023, None, 106.544753110022, 101.946367158003]"
C[C@@H]1CC(C)(C)OCO1,"[None, None, None, 84.330934509962, None, None, None, None, None, 101.665243126, None, None, None, 99.7400455140091, None, None, None, None, None, None, None, 93.1700262840103, None]"
CCc1ncc(C)cc1C,"[79.0981369589757, 97.0944675699113, None, None, None, 104.067347577999, None, None, 102.997444732989, None, 99.6484291999907, None, None, 86.3703387600208, None, 105.66937805502, 89.673546135992, None, None, 110.111514266005, 90.0393838829958, None, None]"
CC(=O)[C@]1(C)CCOC1=O,"[86.6878583140395, None, None, None, None, None, None, None, None, None, 93.643795579027, None, None, 99.8774699850188, None, None, 98.765524037044, None, 96.7029019540438, None]"
CCc1ccc(O)cc1C,"[77.3241690159958, 101.032714053991, None, None, None, 112.603352504992, None, None, 101.925031852021, None, 99.4080932530268, None, None, 86.1155701060219, None, 110.594696195998, 111.893012317037, 86.6062821439958, 111.503956737021, 89.8203832420136, None, None]"
C#CC1(O)CCC(O)CC1,"[None, 118.146767011014, 85.2144671820141, None, None, None, 96.478881241003, None, None, None, 131.321318466032, None, None, None, None, None, 92.4207805380115, 106.665234838039, None, None, None, None]"
NC1=NC(=O)N=C[C@@H]1CO,"[107.788475948021, None, None, None, None, None, None, None, 95.2633963080042, None, 104.051659853003, None, 95.5589530470071, None, 92.224370221008, None, 102.027943328011]"
CC1(C)CC(=O)NC(=O)C1,"[87.1898655138778, None, None, None, None, None, None, None, None, None, 101.483265515995, None, None, None, None, None, 93.4480127710219, None, 119.030927192029, None, None]"
Cc1cccc(C)c1C=O,"[100.472976025978, None, None, None, None, None, None, None, None, None, 90.5771590960291, None, None, 111.39539768001, 110.730865649011, None, None, None, None, 86.6684055350173]"
CC1(C(N)=O)CCCCC1,"[81.4531782360223, 83.2039283460252, 99.1734048870129, None, None, None, None, None, None, None, 100.355631843024, None, None, 111.133726427028, None, None, None, None, None, 97.447755137018, None, None, None, None, None]"
CC1(C(=O)O)CCCCC1,"[83.3488829249802, 91.5391303929903, None, 109.989150010993, None, None, None, None, None, None, 100.779200418025, None, None, 111.47195377803, None, None, None, None, 97.5757669730159, None, None, None, None, None]"
NCCN1CC2(CCC2)C1,"[86.2780949370396, 74.2148619210344, 81.2605329730093, None, None, None, None, None, None, None, None, 98.1216998030287, None, 88.8295465310184, None, 89.8316784040208, None, 92.6586064490174, None, 97.8901489820425, None, None, None, None, None, None, None]"
CCC(=O)C1CCCCC1,"[84.465848944978, 82.1980314189966, None, 81.9589504899938, None, None, None, None, None, None, 100.350611771001, None, None, 89.5819298220093, None, 86.3433558730175, None, None, None, None, 97.5261937619984, None, None, None, None, None]"
C1=CCCCCCCC=1,"[None, None, None, None, None, None, None, None, None, 95.2514736370343, 87.5368779910361, None, 97.9610574990419, None, 92.3831299980352, None, None, None, None, None, None, None, None]"
CC1(C)NC(=O)N(N)C1=O,"[73.4179254910133, None, None, None, None, None, 89.9301973170218, None, None, None, None, None, None, None, None, None, 106.786344075018, 86.4324621510066, None]"
CC(=O)C1(O)CCCCC1,"[86.5680040949854, None, 80.2885215320022, 89.4507804410194, None, None, None, None, None, None, 94.4306918650377, None, None, 105.218199084018, None, None, None, None, 97.472855497026, None, None, None, None, None]"
Cc1ccccc1OC#N,"[106.436821562044, None, None, None, None, None, 81.4726310150089, None, None, None, 90.6348899240617, None, None, 111.553529948038, 112.028554261052, 111.954508199061, 113.261609446042]"
C[C@]1(O)CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.610649843066, None, None, 110.397030861069, 93.2490924180604, None, 113.120419921042, 120.563931679082]"
O=C(O)CC1CCCC1,"[None, 111.706642144009, 95.5319701600395, 81.8196434919888, None, None, None, None, None, 112.752072138009, 92.2055449510199, None, 93.2359147290223, None, None, None, None, None, None, None, None]"
CC1=CC(=O)C[C@H](C)C1,"[101.717953882045, None, None, None, None, None, None, None, None, 86.2824875000285, None, None, 112.032319315042, 92.4069753400464, None, None, 100.695741721022, None, None, 84.4696139990399, None]"
C=CCC1(O)CCCCC1,"[None, 101.063461995021, 72.0254830199976, 98.4605546629935, None, None, None, None, None, None, 109.613899629013, None, 105.157330711029, 85.9850482340304, None, 104.829143504037, None, None, None, None, 98.3262677370115, None, None, None, None, None]"
C[C@H](CO)c1ccccc1,"[None, None, 96.6545837609874, None, None, None, None, None, None, None, 100.225109970997, None, None, None, 93.1154330010055, None, None, 109.856118103008, 110.867662610987, 111.36715977501, None, None]"
NC(=O)OC1CCCCC1,"[106.507730079008, None, 100.93670517702, 94.947131772018, None, None, None, None, None, None, 112.943462383025, None, 98.882240710999, None, None, None, None, 97.7200940430082, None, None, None, None, None]"
NCc1ccc(O)c(O)c1,"[75.0927470119225, 94.848612859017, None, None, None, 113.997049994004, None, 114.035955552013, None, None, 99.0378629430341, None, 79.5267256060351, None, 110.928530984011, 111.616280848023, 78.1449507880281, 78.8421132870157, 111.745547702017]"
CNc1cc(OC)ncn1,"[86.6238523959871, 107.156574385011, None, None, 106.26676662301, 84.6936347120093, None, None, None, None, None, None, None, 98.547778414023, 116.367151487013, None, None, None, 105.932304326034]"
Cc1nc(C)c(C)nc1C,"[100.308568668, None, None, None, None, None, None, None, None, None, 90.2565019970183, None, None, None, None, None, None, None, None, None, None, None]"
CCOC1=CC=CC=CC1,"[88.971363565017, 56.2354740529847, None, None, None, None, None, None, None, None, 101.525936128066, None, None, 94.8071972650146, None, None, None, None, 110.423386239038, 108.099720412019, 75.0187009500381, None]"
C=C(C)C1CCC(C)CC1,"[None, 97.4854056769943, 94.6798129379795, None, None, None, None, None, None, None, 109.372308664017, None, 87.9522889489861, None, None, 85.1849742590173, None, None, None, None, 95.4510214989942, 100.429677905016, None, None, None, None, None, None]"
C=Cc1cccc(C=C)n1,"[None, 110.656819586984, None, None, None, None, None, None, None, None, 109.406194150003, None, None, 112.397529553012, 110.449741617007, None, None, None, None]"
CC(C)=C1CCC(C)CC1,"[95.0833012249595, None, None, None, None, None, 88.5434024269918, None, None, None, 85.324908765985, None, None, None, None, None, None, None, None, None, 95.3895256170068, 100.368809531991, None, None, None, None, None, None]"
CCOC1=CCCCCC1,"[89.0334869560029, 61.4362686449804, 98.905458543976, None, None, None, None, None, None, None, 101.386001621027, None, None, 95.0073726360086, None, 106.465059467009, 84.4238058420485, None, 97.3969269080037, None, 97.6736583770184, None, 97.5029759290213, None, 89.3905395770288, None]"
C=C[C@@H]1C/C=C\CCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.508478116994, None, 105.347465938013, None, 88.2949088630128, None, 106.53534047501, 106.084789013006, 87.4998549599869, None, 95.0469057030158, None, 94.6565951050024, None, 95.0456506849833, None]"
CCCn1nc(C)cc1C,"[90.6919932429889, None, 92.4226630650068, None, None, 108.060187345012, None, None, None, None, 100.899054637043, None, None, 97.3630414220179, None, 91.3540152380296, None, 91.2034130780175, None, None, 118.523272411027, 89.736924545046, None, None]"
CCc1ccc(O)c(O)c1,"[77.7558952079046, 101.323250720971, None, None, None, 113.698983218972, None, 113.833897653988, None, None, 99.891902692018, None, None, 86.4983505960186, None, 111.830261417018, 111.456266053034, 77.5450521840089, 78.3633239200118, 111.432420710988]"
CC[C@@H]1CN[C@H](CC)CN1,"[88.0897134199601, None, None, None, None, None, None, None, None, None, 99.7601258019941, None, None, 95.7641484900241, None, None, 90.3443532570105, None, 91.7888789750018, None, None, None, None, None, None, None, None, None]"
CC(=O)C1=CC=CCCC1,"[None, None, 91.4142561020202, None, None, None, None, None, None, None, 93.5314714680252, None, None, 101.199631448034, 102.45841450203, 105.396411640032, 73.9638583210261, None, 94.1715306480143, None, 77.9912110830239, None]"
CN(C)c1cc(=O)nc[nH]1,"[71.9464168860188, None, 99.3371847359918, None, None, None, None, None, None, None, 90.0475415000465, None, None, None, None, None, 114.239268467999, 102.804171961049, 88.1455617209975]"
C1=CCCCCC=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 102.125834732014, 91.5868210770125, None, 97.1816913210121, None, None, None, None, None, None, None, 91.1293670160261, None, None, None]"
CC(=O)[C@@H]1C=CC(=O)N=C1,"[86.2523670679619, None, None, None, None, None, None, None, None, None, 94.386766235006, None, None, None, 107.460288740993, 112.385606882007, 97.4534027180038]"
C=C1CCC(C(C)C)CC1,"[None, None, None, None, 83.3137424209976, 86.9476470400256, None, None, None, None, 110.276549133017, None, None, None, None, None, 95.0569458470261, 94.5580761920372, None, None, None, None, None, None, None, None, None, None]"
Cc1cccc(OC#N)c1,"[103.752338060009, None, None, None, None, 80.9656037430405, None, None, None, None, 90.2740722490096, None, None, 112.110130431024, None, 114.18467518503, 113.914846315034]"
CCc1ccc(N)c(N)c1,"[77.5343845310358, 100.832538682962, None, None, None, 106.447489215018, None, 106.638879459998, None, None, 99.9433584300308, None, None, 86.0490541520472, None, 111.566707637005, 111.281191042013, 83.6984054380251, None, 84.2976765330103, None, 111.152551697016]"
Cc1cc(O)c(O)cc1O,"[104.546764454037, None, None, 113.101594651018, None, 114.256211211028, None, None, 112.833648308017, None, 89.6246004340442, None, None, 111.73425254001, 73.862201863033, 77.1490940050098, 113.550891095025, 79.5951240870407]"
CC(=O)NC1CCCCC1,"[89.1119255809832, None, 97.9359571390339, 97.0072438190245, None, None, None, None, None, None, 96.4995890380221, None, None, 106.386620842029, 92.8261513520225, None, None, None, None, 96.7562402190161, None, None, None, None, None]"
O=C(O)c1cn[nH]c1,"[None, 112.137740827026, 117.047371243043, None, None, None, None, None, 113.455509727016, 117.071216585055, 113.293612405033, 119.760720159041]"
CN(C)CCC#N,"[78.6852360369838, None, 80.53576007802, 74.5606193800532, None, None, 92.2720609050303, None, None, None, None, None, 90.4886803270028, None, 91.1977654969604, None]"
CC[C@H](C)CCC(=O)O,"[87.9529164580201, None, None, None, 84.4137656979669, None, None, 111.335156815983, 99.2148204810154, None, None, 95.7340280579931, None, None, 98.6845753759986, None, None, 97.1578459790009, None, 91.0546934450006, None, 112.359879013]"
CCCC(CC)(OC)OC,"[89.2386823989842, 88.2516107419794, 86.7543742680142, 86.5529438789878, 90.1015072740173, 91.2780866490073, None, None, None, 100.126591058032, None, None, 97.1572184700382, None, 96.9928111120253, None, 96.8572691680464, None, 99.2179580260431, None, None, None, None, None, None, None, None]"
CC(C)(C=O)C=O,"[73.2353203719749, None, 66.5504669950164, None, None, None, 99.6973749020098, None, None, None, None, None, 87.4044735920137, None]"
C=CC[C@](C)(O)C(C)(C)C,"[None, 99.3560100059799, None, None, None, None, 83.0847016359695, None, None, 109.562443891, None, 105.228239228028, 84.3648199960191, None, 98.9744845340158, None, None, 104.618300480034, 99.8166016120298, None, None, None, None, None, None, None, None]"
CC[C@](C)(O)[C@](C)(O)CC,"[87.7433284520143, None, None, None, None, None, None, None, 87.7853715549794, None, None, None, 95.6681396130168, None, 99.7456930950305, None, None, 103.030075201014, 99.7149451540011, None, None, 103.015642494014, 95.6486868340302, None, 99.062335794008, None, None]"
CCNN(CC)CC,"[82.0060136650177, 64.4489393540075, 60.3814260160041, 62.6881490999943, 84.4783991250534, None, None, 100.221344916935, None, None, 89.8348159490129, None, 84.2719486640396, 91.8911629420289, None, 99.9935591499397, None, None, None, None, None, None, None]"
OCCN(CO)CO,"[97.36617896701, 82.8399731260166, None, 81.9645980710509, 93.6682684300365, None, None, 102.251964041016, 93.3683191280447, None, 86.0785470750441, None, 92.4709812580275, None, 104.325253777025, None, None, None]"
C#C[C@](C)(CC)OC(C)=O,"[None, None, None, None, 91.8604150009995, None, 99.3145944120132, 93.0426419570109, None, 131.645113110035, 102.176662961028, None, None, 98.6255895300049, None, 99.9935591500111, None, None, 97.2820927610083, None, None]"
CCCC[C@](C)(N)CC,"[89.2851180649739, 86.524705973952, 87.6768124980038, None, None, None, None, 89.2725678850056, 100.06446766701, None, None, 97.0881924799985, None, 96.2059148260145, None, 97.160983523993, None, 100.063840158012, None, None, 99.4262910140165, None, 97.2224794060161, None, 99.2631386740004, None, None]"
CCC(C)(C)CO,"[88.0093922679846, 85.1881118039737, 86.7512367229508, None, 83.2748368629888, 95.6148013479731, 99.5655980120215, None, None, 96.1619891960184, None, None, None, None, None, None, None, 93.9519024979981, None, 103.262881039997]"
CCNC(CC)(CC)CC,"[80.5727831090336, 81.9357326569811, 80.5564678750034, 79.374240918992, 87.8443574010089, None, None, None, None, 100.302293578016, None, None, 88.7329101450127, None, 94.9044611600187, 95.8683149840464, None, 98.8947908910386, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](C)C(C)(C)C,"[83.6168292680171, None, None, None, None, 81.94012521997, None, None, None, None, None, 91.9162633020012, None, None, None, None, 99.2763163630028, None, None, 99.2851014890163, None, None, None, None, None, None, None, None]"
COC(N(C)C)N(C)C,"[83.0263432989741, 82.9981053940098, 80.0105350450263, None, None, None, None, None, 94.1150548380142, None, None, 91.8710826539726, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@](C)(O)CCC,"[None, 100.880229366984, None, None, None, None, 87.4860497619861, 88.89731750299, 109.776424460031, None, 105.120935189014, 85.7208669450197, None, 100.074507811021, None, None, 104.898169494041, 97.0555620120452, None, 97.6680107960327, None, 100.245190259018, None, None]"
NOC[C@H](N)C(=O)O,"[63.0866173150227, 58.8942296860136, None, None, None, None, 111.525919552001, 85.6229755410172, None, 95.4579240980481, None, None, 99.8128365580393, None, None]"
CC(=O)C(C#N)C#N,"[90.9712347479616, None, 66.6640461239794, None, None, None, None, 94.8379452060083, None, None, 82.3887941550143]"
C/C=C(/CC)C(=O)O,"[99.6841972130074, None, None, 76.4293411820078, 101.773174674012, None, None, 83.1744354229926, None, None, 103.704019866989, 86.8190076949937, None, 100.436580503998, None, None, 109.026551204998]"
CC/C=C(\C)C(C)=O,"[None, 97.9880403859737, None, None, 93.5415116119999, 83.7498611760022, None, 100.548904615, None, None, 78.5220836970033, None, 104.24242258902, 88.3394620020073, None, None, 95.7446957110018, None, None]"
C=CC(=O)NC,"[None, 99.1633647430383, None, None, None, 109.395526497029, None, None, None, 91.7907615020327, None, None]"
CCC(=O)C(C)C(=O)CC,"[None, None, None, 73.4336132159737, 81.1042832320114, None, None, None, None, None, None, None, None, None, 87.0787964210156, 100.464818409034, None, None, None, None, None, None, None]"
C=C(CC(C)C)C(C)=O,"[None, None, 75.1498503309923, 87.9729967459694, None, 92.521181977972, None, None, 108.573489707, None, 86.8591682709993, None, 95.4503939899958, None, None, None, None, None, None, 95.343089951017, None, None]"
C/C=C(\C)C(=O)NC,"[99.3359297179949, None, None, 96.4613109890117, None, 95.333049806971, 95.9655788790149, 84.1740572600013, None, None, 103.695234741011, 86.8924262480224, None, None, 105.86327833603, 92.2055449510199, None, None]"
CCCC(CCC)=NO,"[89.3102184250176, 75.5050204249873, 95.5533054660213, None, None, None, None, 63.6206274740299, 100.238915169034, None, None, 96.6727815220485, None, 85.1849742590173, None, None, None, None, None, None, None, None, 82.2419570490283]"
CCOC(OCC)N(C)C,"[None, None, 91.3100896080335, None, None, None, 84.3033241140317, 84.4827916880066, None, None, None, None, None, None, 94.3811186540559, None, None, None, None, None, 93.3124708270431, None, None, None, None, None]"
CCC(CC)=NO,"[76.9332309090198, 95.3135970279845, None, None, None, 62.654891123007, 99.9226506330118, None, None, 84.6829670590006, None, None, None, None, None, None, 82.2921577690086]"
CCCCC[C@H](C)C(=O)O,"[89.2198571289604, 87.1402923029673, 87.8041968249676, 88.7642855949691, None, None, None, None, 110.861387520967, 100.105883261013, None, None, 97.079407353985, None, 96.9168825230029, None, 97.234402076986, None, 98.3419554620076, None, None, 100.449130684002, None, None, None]"
CC[C@H](C)NC(C)=O,"[89.8172456969859, None, None, None, 98.1474276719994, 88.4260582440027, None, 99.6283489120414, None, None, 97.4690904430355, None, None, 100.489918769042, None, None, 106.826504651024, 97.3818666920417, None, None]"
CNC(=O)C=C(C)C,"[94.0209284879665, 93.1223356000237, None, 98.0338485430364, None, None, None, 92.0919658220213, None, None, 103.980751336003, 105.747189171002, 85.1416761380196, None, None, None, None, None]"
C=CC(=C)CCC,"[None, 110.704510271006, None, None, 77.302833710014, 88.7285175820238, 108.773037569032, None, 99.4319385950379, 110.791106513037, None, 88.4298232980288, None, 96.4569184260228, None, 100.114668387026, None, None]"
C=CC(C)(C)NC(C)(C)C,"[None, 88.9958364159909, 64.625269383026, None, 62.2507753270285, 76.6997975610027, 80.1749424030036, None, None, 108.442340326046, None, 105.341190848028, None, None, None, None, None, None, 96.3295340990234, 99.0447655420167, None, None, None, None, None, None, None, None]"
N#CCC(=O)NC#N,"[None, None, None, None, 86.66903304398, None, None, 90.4792676920266, None, None]"
CCC(C)(C)CCC(C)C,"[88.5176745580211, 83.6281244299886, 86.1726734250204, None, 83.1236071940139, 86.8390879830144, 84.5348749350178, 87.4176512810161, None, None, None, None, 96.4468782820125, None, None, None, None, None, None, None, 95.8432146240385, None, 96.1168085480254, None, 94.8699481650345, None, None, None, None, None, None]"
C/C=C(\C)CC(=O)CC,"[100.654953636018, None, 98.5954690980096, 91.3740955259789, None, None, 83.512035264925, 84.3077166769849, 85.1153207600148, None, None, 105.902183894003, 87.059343642029, None, None, 81.1607590420115, None, 89.2047969130341, None, 100.310451195031, None, None]"
CC(C)CCCC(C)(C)C,"[87.3222699129716, None, 85.6217205229847, 86.2373068519999, 86.5058807040352, 83.9067384259985, 85.8758616679851, None, None, None, None, None, 94.9151288130274, None, None, None, 97.3059381030194, None, 94.795274594009, None, 96.4167578500172, None, 100.018659510019, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/N(C)C,"[None, None, 100.976238244027, None, 100.919762433991, 74.2449823530297, None, 93.6281078540309, None, None, 110.130339536029, 104.866166535015, 89.8737215070217, None, None, None, None, None]"
C/C=N/CC,"[91.2454561810005, None, 75.4780375379841, 78.3363410330086, None, None, None, 95.8394495699944, 84.0849509819945, None, 100.897172109995, None, None]"
O=C1CCC1,"[None, None, None, None, None, 92.0304699399982, None, 99.3930330370113, None, None, None]"
CC(=O)OCC=C(C)C,"[94.2995424840122, None, 101.453772592998, 78.1719336749956, 98.4065888889871, None, None, None, 97.2789552159092, None, None, None, None, 108.043244602019, 87.5111501220297, None, None, None, None, None]"
CCC/C=C/C(=O)O,"[89.9778880010084, 72.8763852239894, 102.202390829999, None, 107.482251556045, None, 110.587793597016, 99.9709688260324, None, None, 97.317860774025, None, 81.1482088620076, None, 106.389130878022, 112.035456860035, 112.726344269038]"
CCC1CC1,"[None, 96.4914314209713, None, None, None, 100.143533801007, None, None, 95.616683875004, None, 104.494053698009, None, None, None, None]"
C=CCCCOC,"[None, 99.0698659020246, 75.3770085890252, 86.0867046920235, 85.5269666640099, 85.9210423160137, 109.576876598035, None, 105.87331848004, 83.8653228320318, None, 98.5722512650326, None, 93.1518285230206, None, 95.2000178990216, None, None]"
O=C(O)CCCCCO,"[None, 111.574237744986, 95.7446957110018, 86.1475730649768, 87.5826861479918, 88.6914945509389, 85.6738037699958, 95.5074973089943, 110.225093395004, 98.6193144400207, None, 93.6977613529977, None, 95.9442435729974, None, 96.9827709680149, None, 90.2175964390095, None, 104.16963154499]"
C1=COCC1,"[None, None, None, None, None, 117.049253770003, 114.129454393009, 92.2149575859961, None, 81.3753671200048, None]"
C/C=C/CCOC,"[101.244812095955, None, 100.764140201992, 72.1145892979866, 86.0302288819877, 85.6825888960093, 86.7204887820285, None, None, 106.288101929028, 106.88047042503, 85.3619317969985, None, 93.9054668320084, None, 95.2997918300193, None, None]"
CC1(C)CCC1=O,"[78.4342324370111, None, None, None, None, None, None, None, None, None, None, None, None, 100.021169546013, None, 91.6966351520206, None]"
O=C[C@@H]1CCCC1=O,"[None, None, None, None, None, None, None, None, 90.4755026380361, None, 97.8380657350314, None, 97.0976051150104, None, 89.838581003039, None]"
CCC[C@@H]1O[C@@H]1C,"[89.3535165460153, 85.2709429919785, None, None, None, None, None, 100.048152433016, None, None, 97.1195679300262, None, 95.5771508080325, None, None, None, 97.6077699320421, None, None]"
C[C@H](O)[C@]1(C)O[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.91223232601, None, None, None, 105.65933791101, 98.9368339940395, None, None, None, 97.406967052014, None, None]"
C[C@]1(O)CCOC1=O,"[None, None, None, None, None, None, None, None, 101.672773234016, None, None, 106.08541652204, 99.6923548300225, None, 96.1933646460105, None]"
O=CC1=CCCCC1,"[None, 98.9311864130181, None, None, None, None, None, None, None, 108.487520974003, 79.4658572330104, None, 97.4609328260205, None, 97.3674339850068, None, 86.1657708260379, None]"
N[C@H](CO)c1ccncc1,"[None, None, 98.0162782910095, None, None, None, None, None, None, None, 100.750335004027, None, None, 91.8259020060153, None, 104.989158299025, 111.985883649017, 106.06910128801, None, None]"
C[C@@H]1NC(=O)OC1=O,"[None, None, None, None, None, None, None, None, 101.844083191012, None, None, None, 108.53521165799]"
C=CN1CCN=C1C,"[None, 94.4338294101012, None, None, None, None, 106.347715284127, None, None, None, 107.322864270055, None, None, 83.4223014781159, None, None, None, None]"
CC(=O)OC/C=N/O,"[95.7465782379614, None, 100.82124352099, 78.2102117239703, 97.9472523009697, None, 64.3064948109748, 97.3166057559925, None, None, 82.583949454021, None, None, 81.9131423330025]"
CC(=O)c1ccco1,"[87.4571843479876, None, 105.926656745013, None, None, None, None, None, 94.7984121390368, None, None, 119.356604363027, 118.626183887017, 117.67048768004]"
CC[C@@H]1OC1(C)C,"[86.7782196100254, None, None, None, 94.0504214109991, None, None, 100.184949395027, None, None, 95.0305904690213, None, None, None, None, None, None, None, None]"
CC1(C)CC(=O)C1,"[88.9814037090273, None, None, None, None, None, None, 101.005731167024, None, None, None, None, None, 92.9177676660052, None, None, None]"
CN1CCCCCC1,"[78.5170636249803, None, None, None, None, None, None, None, 91.6382768149896, None, None, 88.2321579630285, None, 94.2436941830105, None, 94.6001192950024, None, None, None, None, None, None, None]"
CCC1(CC)CO1,"[None, 93.6155576739912, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.810447050997, None]"
CC1=C(C)C(C)=C1C,"[91.9589339140005, None, None, None, None, None, None, None, 55.7842950820181, None, None, None, None, None, None, None, None, None, None, None]"
C=C1C=NC(=O)N1,"[None, None, None, None, None, None, None, 112.349211359991, None, 109.157700585988, 101.582411937995]"
CC(C)[C@@H]1O[C@@H]1C,"[86.146945556014, None, None, None, None, None, None, None, None, None, 93.2961555930129, None, None, None, None, None, 97.6466754900152, None, None]"
N[C@@H]1CCONC1=O,"[None, None, None, None, None, None, None, None, 100.143533801025, None, None, 96.3765972740116, None, 95.3029293750114, None, 90.5627263890299]"
CC1CC(=O)C1,"[90.4227918820622, None, None, None, None, None, 100.452268229066, None, None, 97.0637196290602, None, None, None, None]"
N#C[C@@H]1CCC=CO1,"[None, None, None, None, None, None, None, None, None, 99.7657733830155, None, 83.2465989580244, None, 112.246927393, 110.673762330012]"
O=C1CCON1,"[None, None, None, None, None, None, None, None, None, None, 83.1173321040298]"
C=C1CCCCC1,"[None, None, None, None, None, None, None, 110.279686678044, None, 85.8595464340263, None, None, None, 97.546274050019, None, None, None, None, None]"
CC1(C)CCCCC1=O,"[75.583459049932, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.3417061160361, None, 96.9777508960276, None, 97.0800348630191, None, 89.3930496130225, None]"
CN1CCC(N)CC1,"[81.851646451015, None, None, None, None, None, None, None, 91.7349132009953, None, None, None, None, None, None, 90.8212600970192, 99.556812886008, None, None, None, None, None]"
C[C@@H]1O[C@@H]1C(C)(C)O,"[None, None, None, None, 82.1785786400457, None, 95.0983614410285, None, 97.6127900040294, None, None, None, None, None, None, None, None, None, None, 108.879714099048]"
O=c1cc(O)nc[nH]1,"[None, None, None, 118.613633707013, None, None, None, None, 117.710648256045, 96.210307389039, 107.242543118043, 104.500328788011]"
Cc1ccc(C=O)n1C,"[110.411463567997, None, None, None, 110.438446455, None, None, None, None, 86.323903094031, None, None, 117.897018429003, 117.54498588, 90.0952321840331, 92.604640675011, None, None]"
C[C@@H]1CC(=O)CCO1,"[None, None, None, None, None, None, None, None, 101.763762039036, None, None, None, 91.4186486650448, None, 90.819377570024, None, 95.1052640400111, None]"
O=C[C@@H]1CCCCC1=O,"[None, None, None, None, None, None, None, None, None, 88.3193817140223, None, 97.6410279089938, None, 98.1436626180089, None, 98.3168551019996, None, 88.7341651630095, None]"
CCc1ccnc(N)n1,"[None, None, None, None, None, None, 112.861886213017, None, None, None, None, None, None, None, 114.670994660015, 104.859891444995, 106.267394132009, None]"
C[C@@H]1C(=O)C(C)(C)[C@@H]1C,"[None, None, None, None, 77.3448768129792, None, None, None, None, 98.7423062040313, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CCCC[C@@H]1O,"[86.6966434400173, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6071424230437, None, 96.7581227460471, None, 96.8748394200377, None, 97.6880910840177, None, None, 103.000582278017]"
C[C@@H]1CCC[C@H](N)C1,"[None, None, None, None, None, None, None, None, 100.435952995036, None, None, None, 97.7652746910011, None, 97.3316659720258, None, 98.0269459440182, None, None, 99.3014167230107, None, 98.7134407899971, None]"
COc1coccc1=O,"[66.4142975420392, 101.298777870033, None, None, None, None, None, None, None, 97.158473488035, None, None, None, 111.472581287029, 115.569587548029]"
C[C@@H]1COC(C)(C)O1,"[None, None, None, None, 86.5290985369766, None, None, None, 101.715443846015, None, None, None, 93.6601108130214, None, None, None, None, None, None, None]"
C[C@@H]1CN2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, 99.5938359170215, None, None, None, None, None, 97.1967515370097, None, 97.3630414220179, None, None, None, None, None]"
CCC(=O)c1cc[nH]c1,"[84.8385892910357, 83.7529987209943, None, 106.835917286, None, None, None, None, None, 100.257112930023, None, None, 89.9176471370178, None, 117.39187368403, 118.276033865009, 98.8289024460266, 117.950356694011]"
O=C1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 92.0116446700457, None, None, None, None, None, 103.430425943037, None, None, None, None]"
C=C[C@]1(C)CCOCO1,"[None, None, None, None, None, None, None, None, None, 112.929657185024, None, 106.449371742013, 101.735524134036, None, None, 99.3936605460275, None, 94.3961788700179, None, 94.3522532400218, None]"
CC[C@H](O)[C@@H]1O[C@@H]1C,"[90.1724157910166, None, None, None, None, None, None, None, 100.343081662985, None, None, 97.9761177150039, None, None, 104.986648262996, None, None, 98.3199926469917, None, None]"
Cc1ncc(CCO)[nH]1,"[109.136992788969, None, None, None, 112.959777617019, 75.5953817210089, 97.6234576570025, None, None, 89.1533411750213, None, None, 115.358117015028, None, None, 93.7008988980255, None, 103.126711587019, 89.526709030006]"
C[C@@H]1CCC(N)=NC1=N,"[None, None, None, None, 106.129342152036, None, None, None, None, 99.6980024110439, None, None, None, 97.7075438630399, None, 89.6402881590403, None, 101.006358676022, None, 95.5081248180284]"
CC(C)[C@]1(C)CCCO1,"[87.1471949019855, None, None, None, None, None, None, None, None, None, None, None, 95.4378438100275, None, None, None, 100.01050189304, None, None, 96.4023251430179, None, 96.2322702040193, None, 91.8811227980186, None]"
CC1=CC(=O)CCC1,"[100.921644960915, None, None, None, None, None, None, None, 86.2837425180254, None, None, 111.839674051994, 91.2906368290113, None, 97.2099292260121, None, 83.8653228320318, None]"
CCC1(CC)CCCO1,"[None, 82.4528000729954, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.671526504016, None, 96.0590777200285, None, 91.8215094430264, None]"
CC1N2CCCN1CC2,"[None, None, None, None, None, None, None, None, None, None, 99.7224752620178, None, None, 96.458800953018, None, None, 96.2071698440113, None, None, None, None, None, None, None]"
CC1=C(O)CCCC1=O,"[103.902312710987, None, 111.905562497006, None, None, None, None, None, None, 87.5017374870178, None, None, 80.2439683930077, 83.6130642140266, None, 97.460305317022, None, 92.0204297960235, None]"
O=C1NCCC12CCC2,"[None, None, None, None, None, None, None, None, None, None, 108.482500902016, None, None, 95.6687671220152, None, None, None, 98.9048310350489, None, None, None]"
CC(=O)c1ccc(C)o1,"[86.9984752690043, None, 106.379090734012, None, None, None, 112.615275176033, None, None, 94.8523779130075, None, None, 119.103718236024, 118.459894002008, 85.8538988530405, None, None]"
COC(=O)c1ccc[nH]1,"[94.6540850690088, 101.47950046204, None, 118.177514952044, None, None, None, None, None, None, None, None, 118.284818990987, 117.917098717023, 118.024402756038, 102.153445128051]"
C[C@H](O)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, 99.6459191640327, None, None, None, 103.105376281002, 94.5750189350301, None, None, None, None, 97.2538548560082, None, None, None, None, None]"
NC12CCC(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.7543576919852, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=N/C1CCCCC1,"[None, None, 75.439131980011, None, None, None, None, None, None, 89.8906642500146, None, None, 95.4899270570387, 84.5944882900456, None, None, None, None, 97.3354310260163, None, None, None, None, None]"
CCC[C@@H]1CCCC1=O,"[88.2949088630128, 87.3574104169899, None, None, None, None, None, None, None, 99.6120336780112, None, None, 96.0891981520238, None, 96.443113228022, None, None, 97.4885432220221, None, 96.2454478930217, None, 89.9151371010241, None]"
NC(=O)NC1CCCC1,"[98.5471509050246, None, 95.2301383310168, None, None, None, None, None, None, 107.098843556978, None, 101.46318522801, 90.5413910830124, None, None, None, None, None, None, None, None]"
CC1=NC(=O)[C@H](C)C(=O)N1,"[100.125336039999, None, None, None, None, None, None, None, None, None, 94.3077001009916, None, None, None, 102.691847850011, None, None, 115.867026813992]"
OCC#Cc1ccco1,"[78.3131231999958, 111.652048861004, None, 146.117353176986, None, None, None, None, None, 104.517899040003, 79.4595821429906, None, 118.897895284008, 118.536450099994, 117.758338939996]"
OC12CCC(O)(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.9846534950102, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C=N[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, None, 99.8498595890172, None, 97.9585474630125, None, 98.6651225970121, None, 94.4049639960314, None]"
C[C@@H]1NC(=O)C[C@H](O)N1,"[None, None, None, None, None, None, None, None, None, 104.21418468402, None, None, None, 108.619297864027, 95.6022511680048, None, None, 106.682177581031, 97.3743365840251]"
C1=C2CCCC[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.757728007027, 85.591600091025, None, 97.9165043600117, None, 97.6755409040137, None, 97.5544316670341, None, None, 97.1139203490405, None, 97.7075438630399, None, 83.2779744080165, None]"
Oc1cccc2c1C=CC2,"[112.490400884992, None, None, None, None, None, None, None, None, None, None, 84.6911246760157, 111.411085405041, 111.065955455021, 112.169116277018, 113.057041512023, 114.422501096036, 78.1675411120424, None]"
NCc1cccc(O)c1O,"[83.1888681299918, 101.935071996032, None, None, None, None, 120.636095214007, None, 121.094804293026, None, None, None, 86.3389633100286, None, 111.682169293035, 111.645146262021, 113.255334356022, 88.5189295760179, 83.7467236310458]"
O=Cc1cc(O)ccc1O,"[None, 105.480497846033, None, None, 111.892384808003, None, None, None, 118.169357335029, None, None, 112.505461101025, 83.7573912840189, 111.261110754028, 113.808169785018, 89.1414185040157]"
CC(C)(C)[C@]1(C)C=CCO1,"[86.8704634329708, None, None, None, None, None, None, None, None, None, 99.724357789013, None, None, None, None, None, None, None, None, 100.173026724022, None, None, 113.418486696003, 114.03344551602, 78.2541373540021, None]"
C[C@@H]1CCC[C@H](C=O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 101.73803417003, None, None, None, 97.7771973620067, None, 98.6952430290074, None, 97.6799334670026, None, None, 90.2370492180318]"
CC(N=O)=C1C=CNC=C1,"[107.479741520015, 64.7834016509835, None, None, None, None, None, None, None, None, 86.4801528350289, None, None, 112.428277494041, 112.674888531025, 57.1290468690115, None, None]"
COC(=O)c1ccc(C)[nH]1,"[None, 101.050911815017, None, 118.633086485999, None, None, None, 111.032697477998, None, None, None, None, None, 118.131706795017, 117.780929264011, 87.2162208920253, None, None, None]"
CN1CCCC(C)(C)C1,"[81.5592272569686, None, None, None, None, 87.6096690349593, None, None, None, 91.5968612210229, None, None, 90.6913657340261, None, 97.8550084780243, None, 97.848105879006, None, None, None, None, None, None, None, 91.3584078010185, None]"
O=C1CC2(CC2)CC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, 90.6286148340062, None, 107.585163031999, None, None, None, None, None, None]"
O=C1C[C@H](O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 93.9506474800013, None, None, 104.991668335019, 107.959785905016, 119.310796206036]"
CCN(CC)C1=NCCC1,"[79.8316949800141, 79.9653543969977, None, None, 99.706787536986, None, None, None, None, None, 100.540119489022, None, None, 89.6333855600221, None, None, None, None, None, None, 86.1105500340346, None, 95.9385959920473, None, 90.4830327460171, None]"
CC1(C)CCC(=O)NC1=O,"[79.0171882980017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9823928050237, None, 91.9124982480107, None, 119.397392447996]"
CC1(C)CC(=O)CCO1,"[85.4328403140335, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.0647335890466, None, 90.3148603340137, None, 93.6262253270357, None]"
C=C1CCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 83.4969750490343, None, 86.0145411570273, None, 111.163846859024, 111.038345059019, 111.138118990017, 111.16133682303]"
O=C1CCCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 90.9768823290187, None, 97.3329209900583, None, None, None, None, None, 92.2977887740367, None]"
CC1(C)C[C@](C)(O)C(=O)O1,"[86.8485006179906, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9995848940237, None, 101.73803417003, None, None, 105.799899927012]"
Cc1ccc(C#CCO)o1,"[112.557544348, None, None, None, 146.42420507796, None, 109.330893070014, 78.0025062449953, None, None, 85.8112282410056, None, None, 118.453618912024, 118.682032188018, 79.4445219270286, None, None]"
CC1(C)CNCC(C)(C)C1,"[84.7086949279713, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.2291409470239, None, 94.7908820310201, None, None, None, None, None, None, None, None, 96.2586255820241, None]"
C=C(C)c1ccc(C)cc1,"[None, 93.0156590700077, 110.757848535979, None, None, None, 103.038860326956, None, None, None, 109.510988152988, None, 88.0439052630044, None, None, 109.635234934995, 110.835032142998, 88.8778647240034, None, None, None, None]"
N#Cc1cncc(C#N)c1,"[None, None, None, None, None, None, None, None, None, None, 108.321858598029, None, 114.545492860011]"
CC/C=N/C1CCCCC1,"[78.4336049280127, None, None, 75.1504778400264, None, None, None, None, None, None, 99.7067875370217, None, None, 86.1023924170195, None, 95.4560415710172, 84.5216972460154, None, None, None, None, 96.8547591320171, None, None, None, None, None]"
O=C[C@@H]1CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 90.8281626960375, None, 91.6219615810308, None, 110.422131221077, 119.559917279049]"
CC1=CC=C/C(=C/N=O)N1,"[107.710037323005, None, None, None, None, None, 71.8654682250092, None, None, None, 87.2513613960436, None, None, 115.216299981029, 110.69509763603, 114.226718288031, None, 63.8502957680208]"
CC1=C/C(=C/N=O)C=CN1,"[107.408205493982, None, None, None, 66.3251912640145, None, None, None, None, None, 88.0526903890179, None, None, 113.875313248026, None, 114.104354033019, 112.866278776041, 58.8735218890302]"
CCc1ccc(N)cc1N,"[76.5341351850286, 101.805805141966, None, None, None, 105.395784131033, None, None, 105.147918076017, None, 98.4555345910062, None, None, 85.6838439140418, None, 110.237016066009, 112.615902684996, 91.775701286035, None, 112.344191288004, 91.0226904860457, None]"
NOCCN1CCOCC1,"[56.1413477030083, 55.7133865649831, None, 80.2263981409807, None, None, None, None, None, None, 82.492960649001, None, 93.1060203659936, None, 89.0516847169926, None, 92.1496966499825, None, 95.5765232989984, None, None, None, None, None]"
OCc1cccc(CO)n1,"[85.1968969300228, None, None, None, None, None, None, None, None, None, 102.638509585039, 77.8525315940173, None, 112.904556825016, None, None, None, None, None]"
C[C@@H]1OC(=O)N[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 111.557922510992, None, 100.460425845974, None, None, None, 106.995932081024, None, None]"
COc1cccc(N)c1N,"[59.1489983399767, 102.455276957002, None, None, None, None, 106.953888977987, None, 108.959407741989, None, 96.4562909169887, None, None, 111.293113713018, 111.325744181007, 112.249437428994, 90.5991219110094, None, 86.7418240880459, None]"
CN(C)CC1=CC=CC1,"[80.6869897470306, None, 61.8334818420477, 98.5396207970436, None, None, None, None, None, 91.7154604220445, None, None, None, None, None, 76.9131506210348, None, 114.18091013104, 113.811934839044, 114.520392500039, 80.6825971840417, None]"
C=CC1=CC=CC1,"[None, 121.200853313972, None, None, None, None, None, 109.622684754991, None, None, 114.349710052006, 114.066703493007, 114.601341161012, 77.8970847330118, None]"
O=C(O)C1=CC=CC1,"[None, None, 113.88409837404, None, None, None, None, None, 113.05453147603, 116.072849766007, 114.603223688008, 114.684799858016, 81.3803871920277, None]"
CCC1C=CC=C1,"[None, 69.0322650899927, None, None, None, None, None, 99.7017674650344, None, None, 97.5801595360405, None, None, None, None, None, None]"
C#CC1=CC=CC1,"[None, 144.499634975004, None, None, None, None, None, 122.661694265994, 115.122173631017, 114.339669908031, 114.745668231005, 79.2330513940274, None]"
CC(=O)C1=CC=CC1,"[None, None, 103.759240658992, None, None, None, None, None, 95.3048119020067, None, None, 113.464922362028, 114.413088461024, 114.502822248012, 81.8911795180222, None]"
O=CC1=CC=CC1,"[None, 105.087677211991, None, None, None, None, None, None, 114.431913731012, 114.676014732002, 114.474584343012, 82.1578708430266, None]"
CCCC(=O)C1=CC=CC1,"[89.3233961140557, 82.7891448970023, None, None, 104.034089601047, None, None, None, None, None, 100.074507811056, None, None, 97.5330963610523, None, 90.2276365830555, None, 113.373933557044, 114.39489070007, 114.497174667061, 81.8529014690475, None]"
C/C=C/C1=CC=CC1,"[101.645162837979, None, 121.80765451701, None, None, None, None, None, 78.7492419550362, None, None, 106.31947737902, 95.3656802750313, 114.356612651024, 113.91610133303, 114.592556035035, 76.8077291090156, None]"
C1=C[C@@H]2CCCCC2=C1,"[None, None, None, None, None, None, None, None, None, None, 113.434174420999, 114.473329325015, None, 98.5025977659944, None, 97.6673832869986, None, 97.9321920850077, None, 81.7757178619927, None, 113.906688698019]"
OCC1=CC=CC1,"[76.4456564160023, 103.260371004003, None, None, None, None, None, 103.341319665013, 75.7754768040179, None, 114.126316847999, 113.99077490402, 114.554905494987, 80.6411815900036, None]"
COC(=O)C1C=CC=C1,"[91.1299945249888, 100.392654874038, None, 72.9033681109926, None, None, None, None, None, 98.3934112000204, None, None, 74.5606193800532, None, None, None, None]"
CCC1=CCC=C1,"[76.7587834069965, 105.023043784976, None, None, None, None, None, 100.548277106002, None, None, None, None, 115.331134127989, 80.3299371260047, None, 114.381713010996, 113.69208061999]"
N=C=C1C=CC=C1,"[None, None, None, None, None, None, None, 64.5938939330339, 116.581132056008, 114.982866633012, None, None]"
CCC1=CC=CC1,"[71.0911221190024, 105.467320156995, None, None, None, None, None, 100.502468949046, None, None, None, None, 114.618911413004, 113.643134918006, 114.631461593008, 80.0707759090169, None]"
CCCCC1=CC=CC1,"[89.1909917150332, 87.7991767530159, 69.5311347450173, 105.51563834998, None, None, None, None, None, 100.14165127403, None, None, 96.9821434590165, None, 97.4734830060244, None, 79.4106364410071, None, 114.411205934029, 113.625564666015, 114.613263832054, 79.9772770679319, None]"
CCCCCC1=CC=CC1,"[89.2907656459954, 87.5098951039972, 88.0915959470267, 69.4583437009871, 105.589684412007, None, None, None, None, None, 100.153573945035, None, None, 97.1220779660199, None, 97.2607574550265, None, 97.4546577360363, None, 79.4583271250294, None, 114.445091420015, 113.653175062017, 114.627696539017, 80.0688933820217, None]"
CC(C)(C)CC1=CC=CC1,"[86.085449673991, None, None, 66.0114367640219, 105.568976615024, None, None, None, None, None, 99.6189362769938, None, None, None, None, None, None, None, None, 82.2218767610077, None, 113.591679179993, 113.646899971997, 114.565573147996, 79.166535440017, None]"
C[C@H](O)C1=CC=CC1,"[None, None, None, None, None, None, None, None, 101.250459677012, None, None, None, 104.871814116036, 113.843937798034, 113.880960829012, 114.531060153012, 80.9580736350239, None]"
CC1=CCC=C1,"[106.719828121008, None, None, None, None, None, 87.6253567600089, None, None, 114.876190102996, 80.1272517189992, None, 114.380457992999, 113.695845673998]"
O=C(O)CC1=CC=CC1,"[None, 111.50019168303, 75.7610440970543, 102.066221377022, None, None, None, None, None, None, 74.0711623600405, None, 114.153927244036, 114.073606092025, 114.695467511025, 81.5698949100487, None]"
CC(C)C[C@H](O)CO,"[86.7273913809754, None, 87.0129079760036, None, None, None, 97.9334471030046, None, None, None, 94.1859633550136, None, None, None, 98.4166290329974, None, None, 104.327763813019, 94.4695974230109, None, 103.076510867003]"
N#CCC1C=CC=C1,"[None, None, 63.9889752570274, None, None, None, None, None, 92.3216341160121, None, None, None, None, None, None]"
CC(C)(C)C1=CC=CC1,"[68.027623180961, None, None, 101.574881830014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.301770022012, 113.671372823006, 114.537962751994, 79.9433915820175, None]"
CCC1=C(C(C)=O)CC=C1,"[73.9268352899769, 102.401938691994, None, 102.283967000007, 82.105160087017, None, None, None, None, None, 100.013011929033, None, None, 82.4691153070255, None, 95.0964789140333, None, None, 77.5726625800105, None, 114.20287294602, 113.742281340006]"
O=C1CCCCCN1CO,"[None, None, None, None, None, None, None, 95.3606602030083, 93.8584036570202, None, 93.9337047370084, None, 96.5912053520404, None, 96.8955472170211, None, 98.2195912070312, None, 92.2971612650383, None, 90.3920439410328, None, 104.896914476009]"
NC(=O)c1cccnc1N,"[99.83856442701, None, 104.34721659197, None, None, None, None, None, 108.232124811006, None, 109.932046691995, None, 107.460916249991, 113.910453752009, 105.200628831991, 97.1766712489891, None]"
NC(=O)NCCO,"[101.648927892005, None, 96.0954732420079, None, 83.5358806070075, 98.2459465850003, 107.851854357039, None, 103.432935979031, None, None, 90.6405375050118, None, 104.632733186998]"
CC[C@H](O)OC,"[91.2429461450247, None, None, None, 84.7174800540205, 99.5172798190365, None, None, 98.4216491050204, None, None, 104.010244259036, 95.9743640050283, None, None]"
OCC[C@@H]1CNCCO1,"[97.9955704939904, 89.9615727670139, None, None, None, None, None, None, None, 105.10838500901, 92.2588832160279, None, 100.200009611025, None, None, 95.0111376899991, None, 97.8022977220147, 94.1558429230183, None, 98.4185115600283, None]"
CNC(=O)NC(=O)NC,"[None, 98.0438886869754, None, None, None, None, None, None, None, None, None, 102.72071326401, None, None, None, None, None]"
NOC(=O)c1ccccc1,"[63.3162856090136, 70.9750329540101, None, None, None, None, None, None, None, None, 88.4881816350242, None, 112.090050143004, 111.535959696012, 111.155689242009, None, None]"
CCCC(C)(C)CCO,"[87.9905669980321, 86.5786717479941, 81.985933376997, 83.6789526590029, None, 83.4492843650121, 84.467731472009, 93.3965570330091, 100.071997775027, None, None, 95.8162317370352, None, 96.651446216031, None, None, None, None, None, None, None, 96.8497390600298, None, 91.6395318330221, None, None]"
C[C@@H]1CCCCOC1=O,"[None, None, None, None, None, None, None, None, None, 101.195238885009, None, None, None, 96.7110595710232, None, 97.2438147120336, None, 98.033221034038, None, 94.8492403680154, None]"
CC1(C)CCCC[C@]1(C)O,"[85.2433325960483, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7957732860233, None, 97.3203708100186, None, 96.271175762028, None, 96.8911546540322, None, 99.5913258810279, None, None, 103.321866886026]"
CO[C@H](C)COC[C@H](C)O,"[84.8743573039811, None, None, None, 85.6876089679967, 87.1271146140006, None, None, None, 94.9935674380077, None, None, None, 100.66813132502, None, None, 93.1581036130048, None, 95.8978079070076, None, None, None, None, None, 106.193348070017]"
Oc1ccc2ccoc2c1,"[112.292735549991, None, None, None, None, None, None, None, None, None, None, 84.8003112420253, 112.156566097014, 111.835908998003, 118.49754454202, 117.670487680004, 114.492154595003]"
CCC[C@H](O)OC,"[88.4950842340424, 89.3905395769931, None, None, None, 84.7344227969777, 100.191224485011, None, None, 96.3389467340353, None, 98.6676326330058, None, None, 103.961926066015, 95.9844041490387, None, None]"
CC1(C)CCCCOC1=O,"[76.9846866469612, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7336498950018, None, 96.7267472960193, None, 98.0212983629968, None, 92.3868950519901, None]"
CC1C[C@H](C)C(O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, 100.41399018002, None, None, None, 97.3467261880234, None, None, 99.262511165002, None, None, None, None, None, 99.3221245199941, None, None, 97.3316659720258, None]"
CC(C)C(C)(O)C(C)C,"[None, None, 78.9575749430096, 83.9776469430335, 95.1655049040017, None, None, None, None, None, None, None, None, None, None, 98.2522216750202, None, None, 103.464938938021, None, None, None, None, None, None, None]"
C=CCO[C@H](C)CO,"[None, 95.4962021470228, 71.8723708240274, None, None, None, 97.2507173110161, 109.729361285043, None, 107.218070267034, 79.1012745040391, None, None, 101.089189864027, None, None, 92.90396246804, None, 104.04475725402]"
CCC1CCC(CC)CC1,"[88.8653145440351, 86.3245306029937, None, None, None, None, None, None, None, None, 99.2995341960155, None, None, 96.9815159500181, None, 95.6405292170151, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCCC(=O)O,"[None, 89.5317291019934, 85.7302795800316, 82.746474285003, 95.5953485690222, None, 112.234377212996, 101.362156279016, None, None, 93.9242921019965, None, 94.1596079769731, None, 93.4680930590069, None, None]"
CCCOC(=O)OC,"[90.5144081960092, 88.8508818370002, 94.6289847090008, 104.676031307996, None, 103.365165007024, 92.9918137280323, 100.088313009057, None, None, 98.025690926057, None, 96.6690164680223, None, 98.5722512650326, None, None]"
C[C@@H]1CCCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 98.7686615820004, None, None, None, 96.5817927170285, None, 97.2852303060004, None, 96.3125913559948, None, 98.0137682550158, None, 100.294135961001, None, None, 103.560320305995]"
C[C@@H]1OC=CC1=O,"[None, None, None, None, None, None, None, 101.729876553015, None, None, None, 111.892384808003, 119.019632030022]"
Cc1ccccc1C(O)O,"[102.701887993986, None, None, None, None, None, 99.8166016119941, 88.7937785180017, None, None, 90.0895846030117, None, None, 110.934806073995, 111.005087081996, 111.280563533014, 113.418486695967, 85.8965694650041, None, None]"
COC(=O)c1ccoc1,"[94.4846576389728, 100.877719331026, None, 114.451994018997, None, None, None, None, None, None, None, None, 119.498421397026, 118.407810755033, 118.527037464982]"
C=C(O)CCCCCCC,"[None, 110.632974245008, None, 77.8054684189934, 88.8151138240192, 87.695637767992, 87.8104719149874, 87.4948348879996, 89.2537426149818, 111.987138667014, None, 84.3227768930182, 87.307837206008, None, 97.9208969230363, None, 97.2657775270138, None, 97.305310594021, None, 97.3109581750067, None, 97.0248140710158, None, 100.110903333036, None, None]"
CCOC(=O)O,"[91.1927454250087, 93.6230877819722, 103.579145576018, None, 112.642258063001, 101.650810419036, None, None, None, None, 110.915980803972]"
O=Cc1ccccc1CO,"[None, 100.028072144995, None, None, None, None, None, 100.465445918032, 87.2890119360199, None, 90.6593627750356, 111.392260135018, 111.875442065046, 111.04838520303, 111.381592482045, 86.2624072120436, None, 108.277305459035]"
C=C(C)CCC[C@H](C)O,"[None, 98.4423569020038, 96.9419828830109, 75.2690770410123, 88.8044461710104, None, None, None, 110.859504994007, None, 88.4128805550359, None, None, 86.3810064130295, None, 95.4227835940298, None, 95.1673874310326, None, None, 100.47046599002, None, None, 103.479371645021]"
CC(C)(OO)OO,"[None, None, 75.7804968760052, 43.179521798989, None, None, None, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1CC=CCC1,"[None, 111.529684605992, None, None, None, None, None, None, None, 111.451245981011, None, 84.5028719760273, None, 108.768645006007, 108.278560477032, 83.5666285480368, None, 97.9767452240379, None]"
OCC1(CO)CCCO1,"[None, 85.8959419560057, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.96883695303, None, 96.8604067130385, None, 93.0821750240181, None]"
CNCC(=O)OC,"[85.1586188809768, 80.0287328060161, 86.6075371620283, None, 100.58718266401, None, 91.9288134820052, None, None, 97.1685136320097, 78.7724597880132, None, 98.3501130790227, None, None]"
CCc1cnccn1,"[79.8743655919777, 99.1445394729788, None, None, None, None, None, None, 100.64993356403, None, None, None, None, 106.274296731027, 107.07813576003, 106.307554708014]"
CCOC(=O)C(C)(C)CO,"[None, None, 102.998072241987, None, 93.1110404379809, 83.4110063160017, None, 78.5176911340144, 99.5467727419977, 101.575509339012, None, None, 96.2724307799892, None, None, None, None, None, None, None, 97.6836985209931, None, 105.488027954014]"
CC(=O)OCCC(C)(C)C,"[94.6308672359961, None, 101.775684710006, 92.713827240985, 87.8098444060247, 84.7614056840166, 84.9772687799709, None, None, 97.2795827250146, None, None, 94.5599587189967, None, 98.3639182769878, None, 100.120315968012, None, None, None, None, None, None, None, None]"
CC(=O)OCCN(C)C,"[95.068868517996, None, 100.307313649968, 92.6190733819746, 79.4564445980342, 79.2594067720322, 78.7071988519996, None, 97.2394221490447, None, None, 95.6995150630446, None, 88.7630305770437, None, 91.9156357930028, None, None, None, None, None]"
C#CC(C)=O,"[None, 113.994539957993, None, None, 131.315043376012, 94.5254457239947, None, None]"
CC(=O)OC1=CCCCC1,"[95.0249428879999, None, 72.5808284850222, 104.37357197001, None, None, None, None, None, None, 97.1754162310279, None, None, 110.516257571018, 83.2999372230324, None, 97.6014948420223, None, 97.6516955620382, None, 85.6374082480164, None]"
OC[C@@H]1CC[C@H](O)O1,"[98.1825681760177, None, None, None, None, None, None, None, 104.362276808039, 91.9495212790242, None, None, 97.3605313860242, None, 98.8583953690235, None, None, 103.218955410036]"
CC(C)(C)/C=N/C(C)(C)C,"[73.7134822300161, None, None, 83.3532754880048, None, 71.5535962519762, 72.9253309260085, None, None, 99.7325154060281, None, None, None, None, None, None, None, None, 92.7345350380041, 99.6547042900105, None, None, None, None, None, None, None, None]"
C=CC(=O)NC(C)=O,"[None, 98.6481798540192, None, None, None, 90.6694029189746, None, 109.26437711604, None, None, 115.043107497039, 96.5077466550371, None, None]"
CC(=O)N1CCOC1=O,"[92.6548413949913, None, 100.515019128979, None, None, None, None, None, None, 105.612274736022, None, None, None, None, None, None]"
N=c1ccn(O)cc1,"[None, None, None, None, 41.4519895219989, None, None, None, 93.1085304020229, 113.555283658014, 113.222076379035, 67.7916797970216, None, None]"
CC/C(N)=N\C(C)(C)C,"[None, None, None, None, 72.5965162100183, 74.2067043039836, None, None, 99.6515667450184, None, None, None, None, 98.7705441090313, None, 98.6004891700326, None, None, None, None, None, None, None, None]"
CCCC[C@]1(CC)CO1,"[88.8960624850288, 87.4302014609844, None, None, None, 88.195134932015, None, None, None, 100.068232721037, None, None, 96.6294834010152, None, 96.8164810830067, None, 97.4283023580315, None, 95.3926631620346, None, 100.034347235015, None, None, 103.056430579018, None]"
C[C@@H]1O[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 98.3124625390107, None, None, None, None, 111.199614872005, 111.057170329008, 111.321351618018, None, None]"
O=C1C[C@@H]2CCCC=C2N1,"[None, None, None, None, None, None, None, None, None, None, None, 94.7199735140208, None, None, 98.3909011640267, None, 96.5535548120285, None, 81.9382426930104, None, 110.181167765043, None]"
CC(C)(C)[C@H](O)CN,"[87.2174759100221, None, None, None, None, None, 89.0780400950331, 99.8347993730195, None, None, None, None, None, None, None, None, None, 104.919504800023, 92.029214922037, None, 99.1821900130264, None]"
CC(C)[C@@H]1CO1,"[None, None, None, None, None, None, None, None, None, 93.1970091710136, None, None, None, None, 102.920261126041, None]"
N#CCC(=O)N1CCCC1,"[None, None, 78.4492926530087, None, 96.1701468129978, None, None, None, None, None, 91.98340676501, None, 90.4472647330004, None, 97.7326442230122, None, None, None, None, None]"
CC(=O)C(=O)c1ccco1,"[80.9386208560373, None, 72.2607988949742, None, None, None, None, None, None, None, 93.7052914610144, None, None, 119.271263139029, 118.872167415038, 117.765869048013]"
O=C=N/C=C/N=C=O,"[None, None, 109.253709463031, None, None, None, None, None, None]"
Cc1ccncc1CN,"[102.410096309009, None, None, None, None, None, 94.7143259329994, 74.8116229800258, None, 90.3744736890058, None, None, 111.860381849013, 106.114909445001, 104.463933266032, 77.956698088004, None, 99.4400962120173, None]"
CC[C@]1(C)O[C@@H]1C,"[87.3994535200264, None, None, None, None, None, None, 99.5837957730112, None, None, 95.8620398940266, None, 98.7435612220281, None, None, None, 97.4000644530314, None, None]"
CCC(=O)/C=C(/C)CC,"[84.3610549420286, None, None, 97.4967008389658, None, None, 95.0356105409729, 75.3381030309807, 100.175536760015, None, None, 89.1960117870206, None, 108.429790146006, 85.595992654014, None, None, 83.106664451021, None, 100.331786501013, None, None]"
N#CCC(=O)NC(N)=O,"[None, None, 79.7921619130426, None, None, 108.350096502994, 108.250322572032, None, 92.5789128060403, None, 118.207007875041, None, None]"
CO[C@@H]1COC(=O)N1,"[85.9379850589709, None, None, None, None, None, None, None, 95.6286065460096, None, None, None, 96.3684396570322, None, 108.490658519031]"
O=C1CC=CC1,"[None, None, None, None, None, None, 79.2813695870125, None, 112.165978732026, None, None, None]"
C[C@@H]1CC(=O)C1(C)C,"[None, None, None, None, None, 78.2779826959775, None, None, 98.9544042460308, None, None, None, 92.4232905740052, None, None, None, None, None, None, None]"
NNC(=O)c1ccccn1,"[84.536757462013, 88.3909177400201, None, 101.999077914013, None, None, None, None, None, None, 82.6881159480077, None, 85.6920015310212, 114.335277345007, 110.769143698021, 112.67300600403, 106.924396055026]"
N=C(N)c1ccncc1,"[None, None, 106.45062676001, None, None, None, None, None, None, 95.4158809950116, 101.775684710006, None, 111.732997522013, 106.42238885501, None, None]"
CC1=CC=C[C@H](C)C1,"[102.43205912399, None, None, None, None, None, None, None, 80.8250417270031, None, None, 110.433426383013, 109.492162882999, 109.345953286012, None, 100.681936523021, None, None, 76.7556458620044, None]"
O=C(NC1CC1)C1CC1,"[None, 92.7809707039939, None, None, None, 98.3476030429934, None, None, None, None, 99.7331429150265, 100.767277747019, None, None, None, None, 107.36490737302, None, None, None, None]"
NC(=O)C1CCNCC1,"[None, None, 85.4121325169788, None, None, None, None, None, None, 112.625942829006, None, 90.0036158700147, None, None, None, None, 94.4200242119933, None, None, None, None]"
ON=C(C1CC1)C1CC1,"[63.3037354289739, None, 105.45288744996, None, None, None, None, None, None, None, 83.1474525359894, 96.491431421007, None, None, None, None, None, None, None, None, None]"
Cc1ccn[nH]1,"[111.188947218996, None, None, None, None, None, 89.6220903980149, None, None, 119.015239467033, 115.156059117039, 106.333910086055]"
CC1=CCCCCC1,"[96.6288558920167, None, None, None, None, None, None, None, 87.3134847870294, None, None, 104.900679530035, 82.5211985540367, None, 95.9536562080093, None, 95.8915328170235, None, 95.9097305780132, None, 85.2809831360245, None]"
COC(OC)c1ccco1,"[None, 73.6808517619915, None, None, 104.143903675984, None, None, None, None, None, None, None, None, None, None, None, None, 119.140113758039, 118.19696773103, 118.008087522043]"
CCC1=CCCCC1,"[76.534135184993, 98.253476693017, None, None, None, None, None, None, 99.7387904960122, None, None, 85.4096224810208, None, 107.971708576022, 82.9491596920263, None, 97.1980065550066, None, 97.5676093560008, None, 84.5342474260194, None]"
NCC(=O)NN,"[None, 84.7607781750181, None, None, 83.2729543360292, 98.8401976080338, None, 84.4507887290517, None, 81.5780525270281, 85.7691851380404, None]"
CCOC(CC=O)CC=O,"[87.1145644339966, 89.2474675249977, 83.344490362027, 76.7236429030139, None, None, None, None, None, 101.334545883014, None, None, 92.4019552680234, None, 92.8951773420622, None, None, None, None, None, None]"
C[C@H]1CN(N)C[C@@H](C)O1,"[None, None, None, 62.7716077970333, None, None, None, None, None, 101.574254321015, None, None, None, 89.2198571290317, None, 77.0392799300374, None, 89.2085619670246, None, None, 101.559821614016, None, None]"
CCCc1ccc(C)o1,"[89.699274004927, 72.7383332439813, 109.805289873994, None, None, None, 111.461913633984, None, None, 99.6766671050264, None, None, 97.3887692910243, None, 83.5377631340384, None, 117.398776283012, 117.968554455036, 86.1306303220196, None, None]"
Cc1ncc(C(=O)O)[nH]1,"[110.816834382008, None, None, None, 117.806029624054, None, 110.674389839011, None, None, 89.8774865610478, None, None, None, 112.97609285105, 96.9946936390205]"
CC(C)(C)COC#N,"[86.5491788250329, None, None, None, 69.6095733700333, None, None, 101.391649202048, None, None, None, None, None, None, None, None, 99.0322153620127, None]"
NC(=O)C1CCCCCC1,"[101.216574190991, None, 84.0447904060067, None, None, None, None, None, None, None, 112.178528911994, None, 86.232914289011, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(=O)C(N)=O,"[90.0318537750505, None, None, None, None, 79.4614646700571, 102.087556683039, None, None, None, None, 97.756489565059, None, None, 100.44034555806, None, None, 120.258962305032, None]"
O=C(O)C[C@@H]1CCCC1=O,"[None, 110.787341459011, 94.277579669032, None, None, None, None, None, None, None, 110.440956490994, 91.9470112429949, None, None, 97.1038802049945, None, 97.4515201910086, None, 89.2273872370127, None]"
O=C(O)C1CCCCCC1,"[None, 111.752450301, 92.1001234390007, None, None, None, None, None, None, None, 113.045746350016, 85.0387646620297, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC(=O)OCC=C,"[None, 121.008208050995, None, None, 80.9794089410057, None, None, 132.125157495, 82.9334719669946, None, 107.991788864007, 110.425268765998, None]"
CC(C)(O)CCCCO,"[83.0301083529646, None, 98.1342499829613, 85.383267103016, 88.5408923909981, 88.2754560839905, 87.1980231309999, 96.5566923569849, None, None, None, None, None, None, 104.241795080022, 94.6534575600104, None, 93.2189719859938, None, 95.8488622050242, None, 90.7597642149961, None, 102.239413861012]"
CCCCC1(O)CCCC1,"[89.1520861569888, 86.4632100920003, 88.0112747950155, 83.9356038399613, 94.9967049829998, None, None, None, None, None, None, None, None, 97.0009687290047, None, 96.1557141060342, None, 97.3812391830433, None, 102.597721499999, None, None, None, None, None, None, None, None]"
CC(C)(O)CCCO,"[84.2964215149778, None, 99.1006138429827, 84.8630621419739, 90.7930221919835, 86.8202627129906, 97.3460986789893, None, None, None, None, None, None, 104.110645698996, 97.3429611339973, None, 95.9304383749966, None, 92.7320250020104, None, 103.869682242998]"
CCCCC1=NCCCC1,"[89.3503790009875, 87.1942580770094, 78.9582024519366, 90.8319277499923, None, None, None, None, None, None, 99.9709688260324, None, None, 97.1321181100302, None, 96.3257690450329, None, 87.3442327280231, None, 83.2522465390102, None, 97.267660054009, None, 96.704156972005, None, 86.6834657510149, None]"
CC(C)C1(O)CCCC1,"[87.3674505610358, None, 81.8773743200214, 95.0086276540054, None, None, None, None, None, None, None, None, 96.0640977920158, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=NCCCC1,"[80.3613125759611, 90.626732307011, None, None, None, None, None, None, 99.7406730230432, None, None, 87.0474209710234, None, 83.6958954020315, None, 97.5933372250072, None, 97.1057627320254, None, 87.0756588760235, None]"
CC1=NCCCC1,"[93.1581036130048, None, None, None, None, None, None, 92.0624728989531, None, None, 83.960704200005, None, 97.8562634960211, None, 97.0812898810159, None, 87.6617522820062, None]"
CCC1(O)CCCC1,"[89.5612220250259, 83.8772455030017, 95.2313933490137, None, None, None, None, None, 99.1564621440557, None, None, 97.2143217890367, None, None, None, None, None, None, None, None, None, None]"
CC(C)C1=CCCC1,"[74.6654133830026, None, 101.650810419, None, None, None, None, None, None, None, None, 82.5845769630194, None, None, None, 112.811057984002, 84.0397703340194, None, 95.4171360130084, None, 85.0531973690289, None]"
Nc1cccnc1C(=O)O,"[117.01034821203, None, None, None, None, None, 108.850221176015, None, None, None, 104.13951111303, None, 111.926897803023, 112.093187688031, 108.644398224035, 115.411455280036]"
CC1=CCN(CCN)CC1,"[101.497698222959, None, None, None, 80.0067699909288, 72.7609235679956, 85.6060327980243, None, None, None, 88.0828108210132, None, None, 109.744421501005, 76.3879255880054, None, 89.6835862800023, None, 86.8221452400215, None, 99.5298299990048, None, 90.9273091180012, None, 86.6483252469966, None]"
CCc1ccc(C)c(C)n1,"[79.7545113730307, 97.766529708998, None, None, None, None, None, 99.0648458300016, None, None, 100.293508452039, None, None, 86.9627072560233, None, 111.839674052029, 110.143517225031, 89.7563773240326, None, None, 91.0597135170236, None, None]"
NC1CCC(CO)CC1,"[87.6510846289975, None, None, None, 85.2401950510205, 95.5056147819991, None, None, None, 99.5731281200025, None, 89.9094895200027, None, None, None, None, 96.8208736459956, 93.8659337650012, None, None, None, None, None, None]"
CN(C)C#N,"[77.455945906002, None, None, None, 94.300797502009, None, None, None, None, None]"
O=C(O)C(=O)c1ccco1,"[None, 103.145536857043, 79.2110885790472, None, None, None, None, None, None, None, None, 113.46805990702, 118.976333909024, 117.96102434702]"
C=C(CO)CCC#N,"[None, 96.3904024719767, 83.7981793689873, 101.222221772012, 71.7330638259868, None, None, 112.126445665019, None, 81.2718281350165, None, 104.474600919005, 88.1054011449919, None, 91.8861428700059, None]"
CN(C)Cc1ccco1,"[79.8417351240245, None, 64.9409064099782, 101.734269116039, None, None, None, None, None, 92.1020059659959, None, None, None, None, None, 81.3979574440191, None, 118.874677450996, 118.035070409011, 117.898273447]"
NCCCNC[C@H](O)CN,"[85.441625440047, 80.9932141390422, 79.8015745480188, 83.8126120760578, 83.3124874030364, None, None, None, 88.2716910300357, 97.5726294280238, None, 89.6609959560237, None, 97.6378903640374, None, 88.9224178630336, None, 93.8188705900486, 89.4495254230226, None, None, None, 90.2452068350468, None, 99.1144190410192, None]"
C=C[C@H](CC)OC(=O)O,"[None, None, None, 89.7080591310119, None, 103.923648017005, None, 112.50734362802, 108.546506820033, None, 107.465308813016, None, 96.9306877210394, None, 100.53321689004, None, None, 110.880840300025]"
OCc1cocc1CO,"[86.9275667519693, 109.175270837979, None, None, None, None, None, None, None, 104.731252099999, 83.0269708080082, None, 117.679272805982, None, None, None, None]"
CCCCC/C=C/C(=O)O,"[89.3390838389804, 87.4163962629836, 88.5666202599688, 73.0734230499557, 102.181055523981, None, 107.575122888024, None, 110.598461249989, 100.171771705989, None, None, 97.1434132720017, None, 97.0756422999945, None, 97.5876896440215, None, 81.0703977460257, None, 108.127958317019, 112.070597364017, 112.738266940044]"
Oc1ccc2c(c1)CCC2,"[112.354858941013, None, None, None, None, None, None, None, None, None, None, 86.1130600700283, 111.736762576004, 110.848837340999, 111.691581928011, 86.7374315250213, None, 95.5884459700039, None, 86.838460474016, None]"
C=CCOCCC,"[None, 95.5865634430087, 71.6985508309669, 85.7465948139904, 85.6242305589783, 90.2677971589541, 109.631469881004, None, 107.068723125019, 79.3911836620206, None, 93.7874951399495, None, 98.0689890470191, None, 99.9835190060007, None, None]"
C=CCOCCCCO,"[None, 97.427047339892, 71.2649421120272, 88.8515093459986, 87.5958638370299, 91.904968139994, 88.4091155010098, 98.0840492630167, 109.93204669203, None, 106.903688258007, 81.2417077030212, None, 94.191610936035, None, 97.0292066340047, None, 97.0373642510198, None, 92.5443998110204, None, 105.328640668024]"
C=CCOC(C)(C)C,"[None, 94.4219067389886, 70.0055315489967, 84.3083441859833, 84.688614640022, None, None, 109.684808146012, None, 106.952006450992, 78.2058191610171, None, 100.305431123008, None, None, None, None, None, None, None, None]"
C/C=C/COCC,"[101.756859440089, None, 96.2987861580653, 70.7459921690534, 85.5219465920582, 87.3599204530549, 86.9758849450614, None, None, 106.459411886059, 108.424770074091, 80.18310002009, None, 93.6011249670634, None, 101.323878230077, None, None]"
C=C[C@H](C)OC/C=C/C,"[None, None, None, None, 72.0110503129983, 96.1858345379938, None, 101.738661678993, 109.398664042022, None, 107.401930404033, None, 101.606884789004, None, None, 80.038145441028, None, 108.314955999011, 106.458156868026, 86.9394894230106, None, None]"
C=CCN=C=O,"[None, 92.2482155630905, 78.5158086070905, None, None, 109.800269802078, None, None, 78.1756987290931, None]"
C=C[C@H](C)OCC,"[None, None, None, None, 87.0574611149624, 87.2375561980071, 109.434432055003, None, 107.314079144005, None, 101.556684069024, None, None, 93.5465316840228, None, 101.250459677012, None, None]"
NCc1cccc(CN)c1,"[75.725276084002, 93.8320482789797, None, None, None, None, None, None, None, None, 99.3353022089965, None, 78.4474101260135, None, 110.409581041002, 110.746553374007, None, None, None, None, None, None]"
NC(N)=NC[C@H](N)C(=O)O,"[99.5681080480151, None, None, 85.9574378379931, None, None, None, None, 113.027548589062, 99.3378122450259, None, None, None, 88.0125298130123, None, None, 100.973728208033, None, None]"
C#C[C@](C)(O)C(C)C,"[None, None, None, None, None, 88.7253800370317, None, 131.301238178011, 100.965570591018, None, None, 105.19309872401, 96.0992382960341, None, None, None, None, None, None]"
CC(C)C(=O)C(C)(C)C=O,"[79.3855360810348, None, 80.4102582780159, None, 65.7748658710128, 74.4363725979745, None, 70.1253857680151, None, None, None, None, 86.2812324820317, None, None, None, None, None, None, None, None, None, 87.9918220160289]"
C=C/C=C/C=C/C=C,"[None, None, None, None, None, None, None, 110.267136498005, None, None, None, 108.450497943026, None, None, None, None, None]"
CCCCC#CC(=O)O,"[89.7551223059644, None, 77.8933196789856, 127.640978180978, None, 123.489378636973, None, 106.862900173003, 100.259622966017, None, None, 97.3686890030037, None, 98.7285010059948, None, 86.6684055350173, None, 111.800768494021]"
CC(C)CC(C)(C)CCO,"[84.0385153160225, None, 82.6479553720021, 79.7243909409997, 80.783626132965, None, 80.8645747940103, 83.0351284249876, 93.4166373209941, None, None, None, 91.8648075640241, None, None, None, 94.4752450039966, None, None, None, None, None, None, None, 95.6643745590263, None, 91.2812241939994, None, 103.120436496999]"
C[C@H](O)[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, None, 99.6208188040247, None, None, None, 105.050026672014, None, 97.7602546190138, None, 96.6345034730025, None, 97.452147700007, None, 91.0446533010259, None, 93.1016278030047]"
CC[C@@H]1CCCCN1,"[90.094604674999, None, None, None, None, None, None, None, 98.9343239580102, None, None, 97.8951690540299, None, None, 98.6783002860145, None, 97.6171825670183, None, 98.5314631800285, None, 90.5715115150434, None, 93.8270282070281]"
C1CN1CN1CC1,"[None, None, 76.285641621014, None, None, None, None, None, 104.873696643032, None, None, None, 92.5494198830078, None, None, None, None, None]"
CC1=CCCO1,"[109.663472840031, None, None, None, None, None, 88.2848687190381, None, None, 116.87919883104, 81.8259185820087, None, None, None]"
CC1=C(C)OCC1,"[108.772410059998, None, 109.572484034975, None, None, None, None, 84.2493583400253, None, None, 86.8202627130262, None, None, None, None, None, None]"
CO[C@]1(C)CCC(=O)O1,"[86.2435819420198, None, None, None, None, None, None, None, None, 95.8752175829933, None, None, 101.492050642009, None, None, 99.8404469540053, None, 94.2041611160033, None]"
COC(=O)C[C@H](C)O,"[93.4022046140662, 104.015264331059, None, 97.3285284270694, None, None, None, 98.520168018057, None, None, 96.7054119900731, None, None, 101.630102622053, None, None, 107.480369029049]"
CC1=CC=CC=C(C)O1,"[None, None, None, None, None, None, None, None, None, 80.5407801500074, None, None, None, None, None, None, None, None, None]"
C=Cc1ccco1,"[None, 124.748161691005, None, None, None, None, None, 111.40167277003, None, None, 118.404045701007, 118.40906577303, 117.747043778025]"
NNc1cc(NN)ncn1,"[None, 88.9199078270043, None, None, None, None, None, None, None, None, None, None, None, 114.323982182999, None, None, None, None]"
C=C1CCCC1=O,"[None, None, None, None, None, None, None, 109.801524820003, None, 81.6928866739878, None, 96.5761451360071, None, 89.5323566109918, None]"
O=C1C=C2CCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 111.773158098019, 81.7656777180181, None, 96.5805376990317, None, 97.0072438190245, None, None, 98.0376135970269, None, 91.2642814510065, None]"
O=C1CCCC(=O)CCC1,"[None, None, None, None, None, None, None, None, None, None, 93.981395420995, None, 95.7654035080209, None, None, None, None, None, None, None, None, None]"
CC1=CCC1,"[104.536724310009, None, None, None, None, 86.7757095740139, None, None, 110.320474763013, 90.9749998020056, None, 91.5479155190038, None]"
CC1=C[C@H](C)C1,"[104.233009953991, None, None, None, None, None, 86.8811310859974, None, None, 110.041233257987, None, 99.5687355569957, None, None, 91.5052449069866, None]"
Nc1ncnc2ncnn12,"[119.751307523994, None, None, None, None, None, None, None, None, None, None, 108.437947763022, None, 107.324119288016, 115.799883351018]"
O=CC1CC1,"[None, 95.1636223770064, None, None, None, 88.5879555659863, 102.329147647982, None, None, None, None]"
CC1=CCCC=C1,"[102.400056165035, None, None, None, None, None, None, 86.6715430800094, None, None, 109.407449168035, 75.3701059900069, None, 75.289157329033, None, None, 109.768894352014]"
C[C@@H]1C=C[C@@H]1CO,"[None, None, None, None, None, 93.3049407189907, None, 98.6864579030296, None, None, None, 109.065456763007, 109.166485712001, None, 91.5824285140236, None, 101.606884789004]"
O=c1ncnc2nc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, 105.783584693017, 116.825860566032, 90.6116720910133]"
CC1=CC=CCC1,"[102.433941651021, None, None, None, None, None, None, 80.7968038220387, None, None, 110.329887397989, 109.674768002002, None, 74.6290178610232, None, None, None]"
COCN1CC1,"[84.7739558640206, 84.376742666989, 79.386791098996, None, None, None, 95.8620398939553, None, None, 94.4746174949982, None, 104.714309357006, None, None, None]"
O=C1CC2(CCC2)C(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, 92.5895804590134, None, None, None, None, None, None, None, None]"
CC(C)(O)C#CC#CCN,"[69.5813354649619, None, 79.9917097750025, 116.490143250988, None, 162.111302568983, None, 118.828241785006, 72.5500805439929, None, None, None, None, None, None, 105.605999646002, 76.1676699289908, None, 100.643658474011, None]"
C#CC#CCN(C)C,"[None, 161.988310804973, None, None, 64.6070716220006, 81.2649255359626, None, 132.578218992997, 74.0535921080135, None, 92.069375498007, None, None, None, None, None]"
COC(=O)[C@@H]1C[C@H](O)CN1,"[None, 102.324755084975, None, None, None, None, None, None, None, None, 99.6045035700659, None, None, None, 98.5954690980453, None, None, 104.952762777046, 89.4376027520527, None, 95.7390481300518]"
CC(=O)c1[nH]c(C)cc1C,"[85.6807063690141, None, 110.800519147942, None, None, None, None, None, None, None, 95.3920356530005, None, None, None, 86.5259609920202, None, None, 117.697470567007, 88.0903409289942, None, None]"
CC(=O)c1c(C)c[nH]c1C,"[82.4007168260199, None, None, None, 107.409460512014, None, None, None, 109.768894351979, None, 95.6323716000357, None, None, 90.1768083540055, None, None, 118.453618912024, 93.2547399990105, 87.1766878250181, None, None]"
CC(C)CCCC1CCC1,"[87.3141122960278, None, 85.5771673840258, 87.4502817490051, None, 88.864687035001, None, None, None, None, None, None, None, 94.939601664037, None, None, None, 96.884252055014, None, 96.5052366190078, None, 96.4330730840117, None, 96.8196186280345, None, None, 98.63374714702, None, None, None]"
CC1=C(C)CC1,"[104.264385404001, None, None, None, None, None, 86.0998823809902, None, None, None, None, None, None, None, None, None]"
COC(=O)CCCC(=O)O,"[97.5989848058503, 101.485775551882, None, 95.0845562428494, 86.4751327628989, 86.5541988969132, 96.1136710028907, None, 111.971450941875, 98.2352789318846, None, None, 93.7065464789042, None, 98.4831449869008, None, 93.679563591901, None, 112.113267975874]"
C1=CCC/C=C/CCC=1,"[None, None, None, None, None, None, None, None, None, 88.9211628450011, 87.0041228499901, None, 89.6817037530071, None, 108.078385106002, None, None, None, None, None, None]"
NC(=O)CC1CCCCC1,"[101.127467913002, None, 87.495462396998, None, None, None, None, None, None, None, 112.305285729995, None, None, None, 95.898435416006, None, None, None, None, 98.3438379890029, None, None, None, None, None]"
NC(=O)C1CCC1,"[101.097347481042, None, 87.7571336500151, None, None, None, None, 112.601469978032, None, 91.8309220780383, None, None, 99.1175565860469, None, None, None]"
OC[C@@H]1CC=CCO1,"[98.0545563399842, None, None, None, None, None, None, None, 106.214055867001, 93.8966817059949, None, None, 85.9172772620232, None, 108.22647723002, 109.94020430901, 79.3296877799975, None]"
CC=C(C#N)C#N,"[109.542991112085, None, None, None, None, None, 83.134274847094, None, None, None]"
CCC/C=C/C(=O)OC,"[89.9841630910282, 72.3894382400061, 102.378093349983, None, 106.581148632001, None, 100.105883261013, 93.6701509569961, 100.004854312018, None, None, 97.3730815660282, None, 81.3527767960261, None, 108.146156078009, 111.880462136998, 97.6353803280081, None, None]"
C=C/C=C/OC(C)=O,"[None, 118.158689681984, None, None, 69.3679824049655, 96.6702714860192, None, 110.42840631099, None, None, None, None, 96.9225301039887, None, None]"
C=C/C=C/C(C)(C)C,"[None, 114.017757791023, None, None, 67.7822671620097, None, None, 110.186187837031, None, 107.036720166028, 107.059937999041, 106.932553672041, 100.831283665036, None, None, None, None, None, None, None, None]"
C/C=C/C=C/C=N\O,"[102.962304228971, None, 117.730728543959, None, 115.751565157998, None, 63.9431670999647, 78.5565966919875, None, None, 106.943221325014, 108.620552881989, 107.96229594101, 110.149792315016, None, 80.9336007840143]"
C=C/C=C/C(=O)OC,"[None, 117.191070803966, None, None, None, None, 94.0096333259951, 110.463546815008, None, 108.003084026014, 109.777051968994, 112.044869495011, None, None, None]"
CCC1CCC(OC)CC1,"[88.9563033490194, 86.4927030149615, None, None, None, 85.9982259229972, 84.2048052010307, None, None, None, 99.2901215610036, None, None, 96.9463754460355, None, 95.7886213409979, None, None, None, None, 93.3030581919955, 94.4972078190125, None, None, None, None, None, None]"
CN1CCC(=NO)CC1,"[82.0888448529869, None, None, None, None, 64.8844306000138, None, None, None, 92.1057710199864, None, None, 91.3339349500446, None, 85.3079660230634, None, 82.3404759620293, None, None, None, None]"
C/C=C/C=C/C#N,"[103.725982681969, None, 119.905674737961, None, None, None, 80.5200723529883, None, None, None, 109.20539127001, 109.212293868993, 106.229743591997]"
C/C=C/C=C/COC(C)=O,"[102.70251550302, None, 116.432412422884, None, 99.7607533109925, 73.8741245339673, 100.848853916992, 94.4915602379911, None, 81.7343022679903, None, None, 106.982126882988, 108.358881629007, 100.417127725012, 108.983253084, 77.1980397069932, None, 97.3228808460123, None, None]"
COc1ccc(N=O)cc1,"[62.5632748089886, 103.697744777004, None, None, None, 56.6621801729775, None, None, None, None, 97.2569924010003, None, None, 113.882215847009, 112.812940511033, None, None]"
CC1=NOC(=O)C1,"[107.179792217988, None, None, None, None, None, None, 89.4175224639963, None, None, None, None]"
C[C@@H]1CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.028699654029, None, 92.236920401012, None]"
C1=CC=C=CC=1,"[None, None, None, None, None, None, 65.1316691459959, None, None, None]"
O=C(O)C[C@H](O)CO,"[None, 111.493289084012, 95.1667599220342, None, None, None, 95.2207256960049, 110.862015030037, 92.090083295026, None, None, 104.73313462703, 90.5338609750314, None, 110.189325382023]"
O=C(O)[C@H](O)CCO,"[None, 112.29712811298, None, None, None, 91.8729651810035, 98.3739584209982, None, None, 107.68995703502, 98.1543302710176, None, 94.7720567609963, None, 105.445984851014]"
CC(C)(C)C#CC(C)(C)O,"[75.839482721999, None, None, 120.179268661983, None, 116.743656887025, 73.8891847500006, None, 84.0868335090075, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C(/C)O,"[None, None, 110.053155928974, None, 113.626819684012, 121.226581182979, 94.6660077399073, None, None, 115.46416603601, 91.1732926460222, None, None, None]"
CCN(CC)CN1CC1,"[81.8045832760268, 79.5612386009836, None, None, 75.9216864010054, 73.801333490044, None, None, None, 99.6201912950263, None, None, 91.4010784130178, None, None, None, None, None, None, 93.7818475590351, None, 104.386122150014, None, None, None]"
C1CCN(CN2CC2)CC1,"[None, None, None, None, 73.5427997820547, None, None, None, None, None, None, 97.7395468220304, None, 98.6701426690351, None, 90.8488704930209, None, 90.7189761300278, None, 104.687326470038, None, None, None, None, None, None, None]"
C1CCN(CN2CC2)C1,"[None, None, None, 75.5809490140096, None, None, None, None, None, None, 95.834429498025, None, None, None, 89.3196310600295, None, 90.087074567018, None, 104.726232028012, None, None, None, None, None]"
COc1cccc(C#N)c1,"[72.0625060509754, 102.46845464604, None, None, None, None, None, None, None, None, 97.1170578940326, None, None, 113.22584143299, 111.421753058014, 113.988892377025, 115.166726770048]"
CCC(=O)NNC(=O)CC,"[86.2379343609983, 90.193123588, None, 79.6622675499782, 86.4876829430098, None, None, None, None, None, None, None, None, None, 85.7949130070111, None, None, None, None, None, None]"
CC(C)=C1CCC1,"[99.2054078460035, None, None, None, None, None, None, 86.6113022160188, None, None, None, None, None, 85.0356271170376, None, 98.5647211570159, None, None, None]"
CC=C1CCC1,"[100.950510375003, None, None, None, None, None, 85.6003852170029, None, None, 106.543498092007, 85.5690097670107, None, 98.8157247570064, None, None, None]"
C=C1CCCC1,"[None, None, None, None, None, None, 109.82725268901, None, 83.7310359059963, None, 96.3690671660127, None, None, None, None, None]"
CCCC(=O)C(CC)CC,"[89.5129038320409, 82.8311880000031, 83.4787772880089, None, 82.8744861210365, 79.0385236039835, None, None, None, 100.414617689018, None, None, 97.5312138340214, None, 89.830423386024, None, 87.5375055000345, None, None, None, None, None, None, None, None, None, None]"
N#CN1CCOCC1,"[None, None, None, None, None, None, None, None, 94.227378949016, None, 98.073381610008, None, None, None, None, None]"
NN1CCC[C@@H]1C(=O)O,"[66.4569681540385, None, None, None, None, None, None, 114.692329966032, None, 77.3128738540243, None, 91.2191008030492, None, 99.9841465150348, None, 96.8999397800457, None, None, None]"
CCc1cc(C#N)ccn1,"[80.3901779899952, 99.2631386739647, None, None, None, None, None, None, None, None, 100.432815450008, None, None, 86.8089675510191, None, 113.640624882013, 114.456386582022, 106.345205248026]"
Cn1nnnc1CCO,"[98.5465233959905, None, None, None, None, 115.673126533017, 80.1184665930035, 96.7631428179987, None, 95.4874170210093, None, None, 91.8949279960194, None, 94.6427899070016, None, 103.841444337998]"
C=C[C@@H]1CCC[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 108.878459081015, None, 105.77228953101, None, 97.8995616170188, None, 97.3335484989854, None, 97.7797073980004, None, None, 100.402695018013, None, None, 98.0696165560175, None]"
C/N=C/C=C/N(C)C,"[76.6219864450208, None, 107.326629323974, None, 100.188714449018, None, None, 81.7349297769887, None, None, 97.6793059580042, 111.289348658992, 105.705146068001, 89.4683506930107, None, None, None, None, None]"
N#CCC1(C#N)CCCC1,"[None, None, 67.9661272989736, None, None, None, None, None, None, None, 91.8648075639884, None, None, None, None, None, None, None, None, None]"
CCC(C(C)=O)C(C)=O,"[89.899449376028, 79.5750437989844, 73.6519863479574, None, None, None, None, None, 99.6013660250025, None, None, 97.1754162309923, None, 87.1904930230189, None, None, None, None, None, None]"
CC(=O)/C=C(\C)OC(C)C,"[None, None, 100.69260417603, None, 97.890776491041, 97.9849028410173, 67.7377140230152, 86.1707908980252, None, 94.9672120600386, None, None, 111.65957896902, 91.2755766130136, None, None, 93.5515517560102, None, None, None, None, None, None]"
CCCC(C(C)=O)C(C)=O,"[88.7987985900247, 88.2666709580127, 79.9157811860159, 73.4574585580205, None, None, None, None, None, 99.7306328790328, None, None, 96.3376917160384, None, 97.4716004790292, None, 86.9099965000137, None, None, None, None, None, None]"
CC(=O)NCC(C)C,"[89.1527136660229, None, 97.8882664550116, 98.1562127979772, 81.0371397690026, 88.5528150620393, None, 97.3743365840251, None, None, 106.680295054036, 93.0595847000395, None, None, None, None, None, None, None, None]"
N[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, 100.011129402002, None, None, 109.281947367995, 107.63097118899, 83.4555594549962, None, 97.1214504569858, None, 97.9102292699919, None]"
C=C(CC(C)C)OC(C)=O,"[None, 102.516145330027, 75.8664656090379, 87.9409937870146, None, 102.48853493399, 75.2351915549909, 95.175545048012, None, 112.954757545032, None, 86.4807803440273, None, 94.964702024045, None, None, None, None, None, None, 97.1879664110319, None, None]"
CCCCCC[C@H](C)OC,"[89.1589887559714, 87.4239263709646, 87.6699098989856, 87.5042475229401, 87.9177759539662, None, None, None, 84.4275708960033, 100.091450554014, None, None, 97.0154014360039, None, 96.4726061510189, None, 97.2093017170137, None, 97.2187143519899, None, 98.4542795730094, None, None, 100.202519647019, None, None, 94.3748435640004, None, None]"
C=CCC/C=C/C,"[None, 99.4325661040007, 60.5546184999949, 99.9138655069983, None, 101.408591945005, 109.264377116004, None, 105.759739351006, 84.0623606580337, None, 83.9381138760263, None, 106.644527041019, 107.048015327999, 86.7311564350015, None, None]"
C=CC[C@H](C)C=C,"[None, 99.8962952550069, None, None, None, None, 109.421881874999, None, 105.747816680001, 84.8298041650222, None, None, 100.421520288001, None, None, 105.809940071022, 109.487770320011, None]"
CC1(C)OC[C@H](C=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.6291135259849, None, None, 88.9104951919924]"
CC1=CC(=O)[C@@H]2O[C@@H]2C1=O,"[106.280571820975, None, None, None, None, None, None, None, None, None, None, 86.1306303220196, None, None, 111.403555296989, None, None]"
C[C@H](O)C1(C)CC1,"[None, None, None, 97.9183868870426, None, None, None, 100.977493262024, None, None, None, 104.711799321048, 97.9842753320189, None, None, None, None, None, None]"
CCCc1ccc[nH]1,"[88.8107212609589, 74.0868500849652, 108.673263637998, None, None, None, None, None, 99.0918287170049, None, None, 96.5027265830142, None, 85.0789252379996, None, 117.463409710027, 117.401286319006, 117.819834821948, 92.2990437920335]"
CCC(=O)/C=C(/CC)OC,"[84.7444629410237, 82.7339241049634, None, 101.422397143006, None, 94.0617165729706, 74.1577586020002, None, 61.0685483710171, 100.232640079014, None, None, 90.1385303049951, None, 110.856994958014, 85.3525191620223, None, 99.6082686240208, None, None, 95.8143492100043, None, None]"
CCCc1cc[nH]c1,"[89.3372013119138, 77.277105840972, 107.019777422999, None, None, None, None, None, 100.036857271009, None, None, 97.7301341870185, None, 88.1160687980006, None, 117.22997636201, 117.673625224996, 94.3359380059916, 118.060798277946]"
N[C@@H]1CCCCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 99.6120336780112, None, None, 96.0546851570039, None, 94.2129462420168, None, 92.6215834180039, None, 91.8397072040161, None, 92.1992698610001, None, 94.1564704320167, None, None, 106.490159827017]"
CCc1cc[nH]c1,"[78.8076002920315, 106.576756068977, None, None, None, None, None, 100.037484779972, None, None, 87.5230727930353, None, 117.250684159029, 117.679900315016, 94.3572733120091, 118.060798278017]"
CCc1ccc[nH]1,"[75.6154620089938, 108.22835975698, None, None, None, None, None, 99.50912220195, None, None, None, None, 117.452742057019, 117.438309350019, 117.817952294988, 91.7600135610033]"
CCCCc1ccc[nH]1,"[88.185094787969, 87.0737763489212, 74.32342097801, 108.544624293002, None, None, None, None, None, 99.6258388760121, None, None, 95.9354584470196, None, 96.671526504016, None, 84.8467469080151, None, 117.449604511991, 117.397521265015, 117.786576844996, 92.2576281979954]"
CCC/C=C/C(=O)OCC,"[None, 72.3850456769815, 102.307812342018, None, 105.980622519019, None, 100.023052073044, 94.7362887480153, 89.5317291019934, 100.002971785023, None, None, 97.3781016380156, None, 81.374739611042, None, 108.161216294043, 111.794493404037, 95.5903284970349, None, 101.441849922028, None, None]"
O=C(O)C=C1CCCCC1,"[None, 108.639378152012, 107.069350634017, None, None, None, None, None, None, None, 112.007846464033, 110.180540256045, 82.8399731260166, None, 97.7395468220304, None, 97.5556866850309, None, None, None, None, None]"
CN(CCC#N)CCC#N,"[77.198667215956, 77.8399814140133, 73.9519356500205, None, None, None, None, None, None, None, None, None, 90.8702057990027, None, 91.0910889670157, None, None, None, None, None]"
CC[C@@H]1C[C@]1(C#N)C(=O)O,"[86.69162336803, None, None, None, None, None, None, None, 108.321231088995, None, 100.684446559015, None, None, 94.2593819080066, None, None, 108.156823731018, None, 111.060307874]"
CCO/C(C)=N/C#N,"[91.3345624590074, None, 109.657197750047, 107.945353198017, None, None, None, 101.726739008023, None, None, 96.8340513350337, None, 94.9590544430235, None, None]"
N#CC1(C(N)=O)CC1,"[None, None, 93.2879979759979, 106.315084815995, None, None, None, None, 116.051514460025, None, None, None, None, None]"
N#CC1(C#N)CC1,"[None, None, None, None, None, None, None, 109.622057246028, None, None, None]"
CC1=CC(=O)C(C)(C)O1,"[108.550271874023, None, None, None, None, 76.2398334639869, None, None, None, 90.855145583005, None, None, 118.548372771035, None, None, None, None, None, None]"
C#C[C@](C)(O)[C@](C)(O)CC,"[None, None, None, None, None, None, None, None, 88.4091155010098, 131.444310230042, 100.675661433037, None, None, 104.693601560023, 99.822876702014, None, None, 104.92703490804, None, None, 98.9700919710269, None, None]"
C/C=N/[C@H](C(=O)O)[C@H](C)O,"[97.2915053959845, None, None, None, None, 111.015127225935, None, None, None, 90.5501762089546, None, None, 100.20377466498, None, None, None, 100.587810173009, None, None, 108.65632089497]"
CCN(C(C)=O)C(C)=O,"[86.1927537130054, 96.3075712840075, None, None, None, None, None, None, 100.582162592023, None, None, 96.1626167050524, None, 97.0304616520729, None, None, None, None, None]"
CC(=O)N(C(C)=O)C(C)C,"[78.1060452299836, None, 89.5524368989768, None, None, None, 89.6151877990323, 81.623233175021, None, 94.465204860022, None, None, None, None, None, 87.7288957450507, None, None, None, None, None, None]"
CCCN(C(C)=O)C(C)=O,"[89.8599163089852, 84.6402964470013, 96.7286298230145, 95.3135970279845, None, None, None, None, None, None, None, None, 97.2237344240486, None, 96.5730075910507, None, 96.9482579730307, None, None, None, None, None]"
Cc1ncc(N)c(N)n1,"[101.769409619986, None, None, None, 107.207402614025, None, 108.550271874023, None, None, 91.547288010041, None, None, None, 84.422550824016, None, 89.9076069930431, None]"
CC(=O)[C@H](C)CCO,"[84.4131381890041, None, None, None, None, 86.6696605530141, 96.1237111469366, 94.7281311310002, None, None, None, 99.9182580700228, None, None, 96.749965129032, None, 90.712701040008, None, 102.342952846001]"
CC1=C(C)O[C@H](C)C1,"[108.554664437012, None, 109.226099067029, None, None, None, None, None, 84.0880885270401, None, None, 86.6690330440514, None, None, None, None, None, None, 82.1628909150496, None]"
CNN=C1CCCCC1,"[71.8171500320242, 59.0473418820194, None, None, None, None, None, None, None, 91.5761534240395, None, None, 82.4998632480193, 80.6819696750433, None, 97.8832463830243, None, 96.9369628110592, None, None, None, None, None]"
CC1=NN(C=O)CC1,"[None, None, None, 87.2990520800302, None, None, None, None, None, None, None, 95.4020757970108, 89.2800979929866, None, 81.5818175810186, None]"
CC(=O)N1N=CC[C@@H]1C,"[90.9448793699568, None, 87.4088661549669, None, None, None, None, None, None, 97.087564971, None, None, 111.632596082017, 80.2715787890093, None, None, 101.741799223985, None, None]"
CC(=O)C1(C)CC1,"[84.6478265549823, None, 92.0417651020054, None, None, None, None, 94.8931659980115, None, None, 97.8079453030004, None, None, None, None, None, None]"
CC/C=C(/C)C(=O)OC,"[72.6034188090009, 98.3996862900045, None, 101.394786747005, 101.822120376031, None, 100.322373866037, 92.9874211650433, 100.083920446033, None, None, 79.5631211280145, None, 104.720584447026, 88.3720924700319, None, None, 97.7728047990178, None, None]"
C[C@@H]1CC=NN1,"[None, None, None, None, None, None, None, None, None, None, 80.1015238500463, None, 110.745925865044, 87.4051011010478]"
CC[C@@H]1OC[C@H](C)O1,"[92.0141547060394, None, None, None, None, None, None, None, 99.8642922960164, None, None, 99.1834450310232, None, None, 93.8546386030297, None, None, 102.078771557026, None, None]"
CCCOC[C@H](C)O,"[90.3023101540097, 86.0132861389948, 86.3458659090112, 89.2430749620087, None, None, None, 99.995441677042, None, None, 98.0978544610175, None, 94.1922384450334, None, 95.7152027880406, None, None, 102.061828814033, None, None, 105.720206284035]"
C/C=C/[C@H](C)O,"[101.613159878988, None, None, None, None, 87.1158194520291, None, None, 106.237273700013, 108.341938886014, None, 101.58241193803, None, None, 104.50095629701]"
CCO[C@H](O)CC,"[88.0006071420067, 85.8608014519874, None, None, None, 91.2247483839993, 101.288110217024, None, None, 94.1414102160191, None, None, 104.002086642021, 98.4517695370157, None, 99.5480277600302, None, None]"
C=CC[C@](C)(O)CC,"[None, 100.853246479981, None, None, None, None, 89.310845934016, 109.818467563032, None, 105.098972374034, 85.6443108470346, None, 100.068232721037, None, None, 104.869931589005, 96.7436900390122, None, 99.891902692018, None, None]"
C=C[C@H](C)[C@](C)(O)CC,"[None, None, None, None, None, None, None, 90.1968886419905, 110.344320105024, None, 105.299147745028, None, 100.649306054996, None, None, 100.436580503998, None, None, 105.267772295, 98.1518202350239, None, 100.594712772027, None, None]"
CC(=O)NC(C)(C)CO,"[90.0450314639815, None, 98.0740091189707, 99.5637154849906, 83.6256143939949, None, None, 100.233895096975, 97.419517232018, None, None, 107.202382542002, None, None, None, None, None, None, 97.4483826460165, None, 105.253967096999]"
C=C[C@H](C)[C@H](C)O,"[None, None, None, None, None, None, 108.697736489043, None, 105.338053303036, None, 99.5549303590127, None, None, None, 100.222599935039, None, None, 104.106253136043]"
CCC(=O)c1cccnc1,"[85.692629039984, 85.0011141219821, None, 98.5979791340033, None, None, None, None, None, None, 100.548904615036, None, None, 90.4052216300352, None, 109.937694273016, 113.179405767036, 106.255471461039, 104.428165253015]"
CN(C)CC(C)(C)C=O,"[77.0700278710311, None, 77.5450521839732, 63.6576505050435, 73.5603700339747, None, 78.1750712200234, None, 90.4535398230202, None, None, None, None, None, 92.5023567080196, None, None, None, None, None, None, None, 87.8562800720144]"
CC(=O)OCC(C)(C)N,"[94.7720567609963, None, 100.147926363978, 95.79175888599, 81.4895737580018, 82.1723035499902, None, 87.5142876670218, 97.2111842440089, None, None, 97.1365106730191, None, None, None, None, None, None, None, 100.380104693998, None]"
CCC(N)(CC)CC,"[88.6400388130331, 79.5988891410312, 86.4042242460422, None, None, None, None, 99.0246852540317, None, None, 96.4035801610148, None, 99.736907969017, None, None, None, None, None, None, None, None, None, None, None]"
CC#C[C@](C)(N)CC,"[125.270876688005, None, None, None, None, None, 91.108659219007, 90.0883295850149, None, None, None, None, None, 100.051917487042, None, None, None, 99.2305082060114, None, None]"
O/C=C/O,"[105.402059221, None, None, 72.6774648709923, None, None, None]"
C=C/C=C(\C)CO,"[None, 114.609498778028, None, 100.136631201971, 94.4765000219934, 76.2486185900004, 110.210033179006, None, 105.413981892023, 99.5543028500143, 83.7686864460261, None, None, None, None, 103.050782998033]"
CCOC(=O)C(C)(C)C#N,"[91.0057477430528, 95.9787565679816, 101.646417856011, None, 78.4756480310135, 76.1940253069956, None, None, None, 101.629475113018, None, None, 96.4989615290237, None, None, None, None, None, None, None]"
C=C/C(C)=C/CO,"[None, 110.196855490039, 98.5540535040428, None, 96.9256676490164, 74.5599918709834, 109.148287951012, None, 107.246308172034, 90.0362463380394, None, None, 107.899545041025, 74.0642597610223, None, 104.178416671039]"
C=C(C#N)CCC#N,"[None, None, None, 96.4650760430379, 70.375761859025, None, None, 111.985256140019, None, None, None, 93.2290121300398, None]"
CCOC(=O)[C@H](C)C#N,"[91.1017566199888, 96.7374149489923, 102.396918620007, None, None, None, None, None, 101.65332045503, None, None, 96.5723800820166, None, None, 102.401311183032, None, None]"
C=C/C=C(/C)C(=O)OCC,"[None, 113.71843599803, None, 101.709168756031, 100.653071108987, None, None, 91.9181458289964, 89.6189528530228, 109.923261566017, None, 95.1203242560444, 100.235150115043, 83.6820902040307, None, None, 95.6116638030167, None, 101.457537647025, None, None]"
C=C[C@H](O)C(=C)C,"[None, None, None, None, None, 101.033969072024, 109.861765683994, None, 108.437320254023, None, 105.82249025099, 110.28721678599, None, 88.8100937519962, None, None]"
CCC1(C(=O)O)CC=CC1,"[90.4083591749916, 75.5614962349874, 89.5430242640362, None, 110.582773524993, None, None, None, None, None, 100.037484780007, None, None, 98.0827942450199, None, 111.99466877503, None, None, None, None, None, None]"
C#C[C@H](O)C(=C)C,"[None, None, None, None, None, 101.540368835029, 131.479450734025, None, 106.855370065022, 111.265503317017, None, 89.146438576003, None, None]"
CC(C)CC[C@H](C)CCO,"[87.4220438439693, None, 83.7511161939991, 86.4550524749852, None, None, None, 84.4438861299978, 93.6055175299809, None, None, None, 95.0952238960008, None, None, None, 95.2696713979884, None, 95.1278543639897, None, None, 98.8000370319925, None, None, 95.4158809950116, None, 91.8215094429907, None, 102.855000189992]"
C#CC[C@](C)(O)C=C,"[None, 127.678001211992, None, None, None, None, None, 131.675861050993, 90.7629017599882, None, 101.95389726602, None, None, 107.536217330015, 108.053912254992, 109.972207268, None]"
C#CC[C@H](O)C=C,"[None, 126.121151382999, None, None, None, None, 131.734846897022, 89.8674464170018, None, None, 106.252961425009, 107.667994220004, 109.626449809017, None]"
CC[C@](C)(O)CCC(C)C,"[89.5693796420053, None, None, None, None, 87.8851454859772, 84.7438354319896, 87.6021389269784, None, 99.1595996890121, None, None, 96.7192171880026, None, 100.169261669996, None, None, 104.083035302995, 95.890277798991, None, 96.1701468129978, None, 95.086438770023, None, None, None, None, None, None]"
C#C/C(C)=C/C,"[None, 134.455725921001, 91.1143067999928, None, 102.292752126003, 126.257320835994, None, None, None, 105.989407644997, 81.3684645210043, None, None]"
C#CC(=C)CC,"[None, 134.251157986982, None, 89.8436010749729, 78.2240169219889, 129.311407138988, 111.149414151989, None, None, None, 100.723352116988, None, None]"
C=CC[C@H](CCC)C(=O)O,"[None, 99.3942880549903, None, None, 88.8333115850089, 89.1972668050531, None, None, 110.995046938022, 109.785837095043, None, 106.348970302017, 85.2219972900308, None, None, 98.408471416018, None, 97.0103813640166, None, 99.6973749020455, None, None, None]"
C=CC[C@H](C(=O)O)C(C)C,"[None, 98.6927329930137, None, None, None, None, None, 87.9096183369868, None, 109.558051328011, None, 105.625452425024, 84.0736558200051, None, None, 112.293990568024, 95.048788230011, None, None, None, None, None, None]"
CCC1=CC(=O)O[C@@H]1O,"[77.634785971032, 109.408704185996, None, None, None, None, None, None, None, None, None, None, 84.2437107590395, None, 118.415340863014, None, 104.833536067026]"
CCC(=O)CO,"[84.4394935670089, 87.2501063779754, None, 83.608671651002, 91.4970872900251, 100.63989342002, None, None, 89.1163181440434, None, 79.1596328410345, None, 105.493048026037]"
C=C[C@H](C)CC(=O)O,"[None, None, None, None, 95.317362081975, None, 111.342059415002, 109.636489952992, None, 106.205898250021, None, 100.904074708995, None, None, 93.0752724249999, None, 113.119792412008]"
CC1=C(C)[C@H](O)OC1=O,"[112.237514758024, None, 110.910333223022, None, None, None, None, None, None, 89.0159167040116, None, None, 87.1409198120371, None, None, None, 104.564334706028]"
CCC1=CC(=O)OC1,"[77.9071248770221, 107.710664832003, None, None, None, None, None, None, 101.20088646603, None, None, None, None, 118.643754139008, 80.8683398480364, None]"
C=CC[C@H](CC)C(=O)O,"[None, 99.4338211220688, None, None, 90.5501762090259, None, None, 111.249815592021, 109.751951609021, None, 106.328262505069, 85.2157222000466, None, None, 98.1944908470589, None, 100.083920446068, None, None, 112.835530835048]"
CC1(C)CNC(=O)N[C@@H]1O,"[88.0194324120306, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.3855195050058, None, 108.164981348033, 106.885490497017, None, 104.078015231007]"
O=C/C=C/C(=O)O,"[None, 95.4748668410054, None, 104.249325187967, None, None, None, 112.438317638016, 112.802272857989, 114.039093097005]"
C=CCCOC(C)=O,"[None, 99.9916766229802, 74.7319293369774, 94.2060436429629, 100.604752916002, 94.7243660770097, None, 109.519145770003, None, 106.227861065001, 85.2176047270062, None, 96.5046091100094, None, 97.2551098740051, None, None]"
C=CCCCOC(C)=O,"[None, 99.1414019280224, 75.3901862779919, 88.6218410520078, 94.0071232900014, 102.203645847996, 94.6321222539929, None, 109.825997671013, None, 105.936069380025, 84.2230029620204, None, None, None, 96.0684903550047, None, 97.2783277070178, None, None]"
CC/C=C/CC(=O)O,"[75.7974396190338, 99.7469481129916, None, 96.1877170649891, 80.4629690340255, None, 111.623810956004, 100.471093499018, None, None, 83.6143192320234, None, 106.561068344016, 108.515131370041, 79.5399032950374, None, None]"
C=CCCCC(=O)O,"[None, 99.5630879759565, 74.992973080996, 85.8156208039945, 95.1623673590096, None, 111.299388803002, 109.179035892005, None, 105.193726233008, 84.475889089024, None, 97.6893461020145, None, 92.2764534680192, None, 112.134603281998]"
CCCC/C=C/CC(=O)O,"[None, 87.9786443269909, 74.4482952690157, 100.006109330015, None, 95.5106348540221, 80.4598314889977, None, 111.616908357021, None, None, None, 97.0122638910118, None, 97.333548499021, None, 84.0077673750288, None, 106.215310885033, 108.442340326046, 79.4947226470445, None, None]"
C[C@@H]1CC(=O)N(C)C1=O,"[None, None, None, None, None, 112.551269257981, None, None, None, 101.03145903603, None, None, None, 93.9073493590036, None, 94.8749682370218, None, None]"
O=C1C=CC(=O)N1CCO,"[None, None, None, None, None, None, None, 83.2748368629888, None, None, 116.908691754037, None, 94.3277803889765, None, 92.153461703973, None, 104.848596283024]"
O=C1NN=C2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 100.016776983024, 84.990446469009, None, 98.0332210340024, None, 97.9780002419991, None, 98.2923822510258, None, None]"
C=CCc1ccccc1C,"[None, 87.6548496830236, 86.7562567950095, None, None, None, None, None, 101.889263838969, None, 108.712169196007, None, 104.599475210011, 77.7577777350068, None, 109.860510665997, 111.163846858988, 111.095448378018, 110.668742257989, 89.6961364600063, None, None]"
O=C[C@@H]1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 89.6622509740205, None, 96.4901764030102, None, 96.2272501319963, None, 97.2438147119979, None, 98.0426336690143, None, 90.7447039989985, None]"
CC(NC(N)=O)NC(N)=O,"[None, None, None, None, None, None, None, None, None, 101.421142125045, None, None, 89.7463371800579, None, None, None, None, None, None]"
C1#CCCCC1,"[None, None, None, None, None, None, 90.0161660500009, None, 97.8079453030004, None, None, None, None, None]"
CN(C=O)CCO,"[94.6816954649747, 95.6367641630246, None, 98.9060860530101, 81.7173595249974, 97.5017209109888, 93.1304932170388, None, None, 94.4670873870172, 92.2871211210279, None, 90.9492719330171, None, 106.190838034023]"
CN(C=O)CCCO,"[95.3060669199678, 93.4938209279776, None, 96.1789319389756, 82.6975285829839, 86.8786210499859, 95.1724075029843, 87.888283031005, None, None, 93.4605629510259, 92.8462316400074, None, 95.7039076259978, None, 88.8690795980256, None, 103.41913078103]"
C1CO[C@H]([C@@H]2CCCO2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 96.328906590025, None, 92.155971740038, None, None, None, 95.3562676400194, None, None, None, None, None, None, None]"
CCOCN1CC1,"[87.921541007921, 86.0032459949845, 84.4570638190002, 79.1897532729941, None, None, None, 101.239164515005, None, None, 94.0108883440276, None, 94.4344569190282, None, 104.685443943008, None, None, None]"
Nc1ccnn2nnnc12,"[116.953244893031, None, None, None, None, None, None, None, None, None, None, 98.0564388670151, None, 115.068207857011, 109.552403747026]"
NNc1cnncc1N,"[53.2742590820061, 85.8074631870151, None, None, None, None, None, None, None, 77.658003804009, None, 76.8183967620243, 105.651180294031, 107.246935681032, 86.519058393002, None]"
N/C(=N/O)c1cccnc1,"[None, None, 62.8111408640049, 110.586538579019, None, None, None, None, None, None, 89.6647610100499, None, 85.3914247200311, 110.906568169031, 112.208021835027, 106.147539913026, 106.443096652029]"
C[C@@H]1CC[C@@H]1O,"[None, None, None, None, None, None, 99.0428830150214, None, None, None, 99.3534999700219, None, 99.7877361979957, None, None, 100.817478467]"
C#CC=C(C)C,"[None, 139.836615596006, None, None, None, 125.184907955008, None, None, None, None, None, None, None]"
CN(C)NC(=O)CC(=O)O,"[69.0674055940467, None, None, None, None, 84.7419529049943, None, None, 111.628831028098, 94.4175141760354, None, None, None, None, None, 83.5208203910098, 92.8725870181549, None, 114.908193062023]"
CCCCCC(OC)OC,"[89.0717650049776, 87.0712663129989, 87.3316825480191, 88.3206367319478, 87.0687562770052, 88.309341570012, None, None, None, 99.1552071260232, None, None, 97.3674339850068, None, 96.8145985560115, None, 96.8196186280345, None, 96.5504172670364, None, 94.3528807489845, None, None, None, None, None, None]"
CC(C)C#C[C@]1(C)CO1,"[76.9715089579945, None, 122.466538967023, None, None, None, None, None, None, None, None, None, 84.2769687360269, None, None, None, None, None, None, 102.450256885015, None]"
Cc1cccnc1N,"[104.687326469967, None, None, None, None, None, 107.502959352992, None, 89.5599670069934, None, None, 110.321102272011, 113.251569301996, 106.17577781799, 95.7691685620114, None]"
Cc1ccc(N)nc1,"[104.711799321048, None, None, None, 106.756851152021, None, None, None, 88.8075837160382, None, None, 110.129084518032, 111.898659898023, 95.4114884320227, None, 105.74028657202]"
C=C[C@H](C)/C=C/CC,"[None, None, None, None, None, 99.6427816189693, 75.6945281430082, 109.612017102018, None, 105.911596529015, None, 101.183943723038, None, None, 106.714180540022, 106.443724161027, 83.6444396640187, None, 100.371947077019, None, None]"
CCCC1=NCCCC1,"[89.3233961140557, 79.1138246839361, 91.3527602200328, None, None, None, None, None, None, 100.649306055032, None, None, 96.6439161080144, None, 88.0156673580401, None, 83.679580168037, None, 97.7125639350272, None, 97.183573848043, None, 87.1007592360315, None]"
CC(=O)/C=C/C=C(C)C,"[None, None, 97.7753148350115, None, 115.925385150987, None, 98.5822914089715, None, 94.3020525200058, None, None, 110.185560328032, 103.993301516007, None, None, None, None, None, None, None]"
CCCC1(O)CCCC1,"[88.17505464403, 87.7496035419984, 84.0391428249853, 94.8580254939933, None, None, None, None, None, 100.033719726017, None, None, 96.1092784400088, None, 97.4634428620141, None, 102.625331896001, None, None, None, None, None, None, None, None]"
C#CC(C)(C)OC(C)=O,"[None, 117.243781559904, 77.3844098799864, None, 77.8343338329919, None, 92.8255238430241, None, 131.667703434013, None, None, None, None, None, None, 97.3147232290329, None, None]"
C=C(C)C1=NC(C)(C)CO1,"[None, 102.255101586008, None, None, None, 69.8009636149781, None, None, None, None, 108.970075394998, None, 87.5268378470258, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)COCC#CCO,"[None, None, None, 88.6030157820196, None, 118.855224672009, None, 120.299122881038, 82.3109830390324, 102.150935092057, None, None, None, 105.64741524004, 96.1255936740389, None, 81.4989863930493, None, None, None, None]"
CCN(CC)CC(=O)O,"[83.4938375040423, 77.7615427889973, None, None, 73.7429751529774, 86.5190583930376, None, 109.518518261004, 99.4783742610277, None, None, 92.3410868950344, None, None, None, None, None, None, 89.9785155100068, None, None]"
CC(C)[C@H](N)CCCO,"[86.7656694299857, None, None, None, None, 91.7116953680183, 88.8471167830097, 99.3076918129949, None, None, None, 95.5401277770189, None, None, None, None, 100.969335645044, None, 95.7980339760098, None, 96.4625660070442, None, 91.8177443890359, None, 107.363652355023]"
C1=NCCCN1,"[None, None, None, None, None, None, 102.349855445019, 84.001492285009, None, 98.7021456280256, None, 89.5034911969933, None, 94.9483867900148]"
C/C=C/OC[C@@H]1CO1,"[106.158207565999, None, 100.484271187985, 60.0268834310075, None, None, None, None, 86.7060560749936, None, None, 111.128706355005, None, 93.8584036570202, None, None, 103.700882321996, None]"
CC(=O)O[C@@H]1CCCO1,"[93.9531575159593, None, 98.8207448290116, None, None, None, None, None, None, 97.2331470590248, None, None, None, 97.733899241009, None, 96.9231576130228, None, 95.7202228599923, None]"
CN(C)C(=O)C(=O)N(C)C,"[93.3350611510217, None, 93.6074000570475, None, 76.9790390660111, None, None, None, None, 92.3492445120494, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CCOC1=O,"[87.4477717130114, None, None, None, None, None, None, None, None, None, None, None, 94.9690945870339, None, None, None, None, 96.1795594480453, None, 95.3035568840455, None]"
CC(=O)OCN(C)C=O,"[94.8988135789973, None, 99.1075164420009, 87.8368272929922, 96.8742119110037, None, 95.7867388140384, None, 97.3322934810242, None, None, None, None, 94.1815707920247, None, None, 92.510514324999]"
CC(=O)OC(C)(C)C(N)=O,"[94.0811693520285, None, 96.9212750859918, 85.6154454330005, 81.3954474080254, None, 83.5409006788878, 101.940719577017, None, 97.0900750069937, None, None, None, None, None, None, None, None, 115.488011377985, None]"
CCC1(CC)CCC(=O)O1,"[None, 85.6706662249681, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8049365749924, None, 93.2440723460017, None]"
CCO[C@H](C)OC(C)=O,"[88.8508818370359, 86.0496816610099, None, None, None, 98.9299313949856, 93.9343322460425, None, 101.472597863022, None, None, 94.7494664370177, None, None, 102.717575719018, None, None, 97.2525998380471, None, None]"
C/N=C(\NC)NC#N,"[None, None, None, 82.2545072289967, 84.5009894489963, None, None, 87.398826011028, None, None, 101.972722536008, 92.7828532310248, None, None, 89.0240743210266]"
C/N=C/N(C)C,"[80.5269749520066, None, 92.2808460310081, 82.4923331400026, None, 86.6978984580142, None, None, 97.7922575780043, None, None, None, None, None, None]"
CC(C)(C)N=C=O,"[None, None, None, 92.7226123670342, None, None, 102.198625776008, None, None, None, None, None, None, None, None]"
C/N=C(\N)N=C(N)N,"[83.616201758983, None, 104.409339982991, None, None, 106.063453707024, None, 87.1001317269974, None, None, 102.708163084006, None, 104.603867773, None, None, None]"
C/N=C(\N)NC#N,"[86.5272160099814, None, None, None, None, None, 88.2905163000239, None, None, 102.769658966029, None, None]"
c1c2c(cc3c1CC3)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.198359854043, None, 92.3341842960161, None, None, None, None, None, None, None]"
C=C/C=N/N=C/C(=C)OC,"[None, 113.272277098979, None, 59.3642339269684, None, 110.530062768983, None, 100.255857911991, 65.4811916590052, 110.333024943017, None, 109.893141134022, 105.648042749003, 103.765515749012, None, None, 97.3743365839894, None, None]"
CC(C)(CO)[C@H](O)CO,"[85.3330663829644, None, 84.3585449059993, 97.4069670519784, None, None, None, 97.2005165910002, None, None, None, None, None, None, 91.3897832510106, None, 104.369179407021, None, 105.037476492011, 92.2689233600025, None, 104.713681848008]"
N#CCCC(=O)O,"[None, None, 78.360186374984, 94.7362887480153, None, 111.511486845002, 91.6903600620008, None, 93.9192720300092, None, 113.632467264997]"
CC1=C/C(=N\O)CCC1,"[101.368431369, None, None, None, 63.5195985249997, None, None, None, None, 83.5559608950281, None, None, 110.870800156014, 81.7838754790078, 87.2174759100221, None, 97.7364092770383, None, 81.8384687620126, None]"
C#CC1=CCCC1,"[None, 141.653881659983, None, None, None, None, None, 126.530287251, 113.35887334101, 79.0391511130176, None, 95.2728089430161, None, 85.5614796589941, None]"
CC(C)=CCN=C=O,"[97.634752818974, None, None, 92.4941990910402, 77.5444246750461, None, None, 88.2133326930047, None, None, None, None, None, None, None, None]"
C=C[C@]1(C)CCC=C(C)C1,"[None, None, None, None, None, None, None, 100.562709813001, None, None, 108.352606539023, None, 104.891266895023, 100.783592981014, None, None, 97.4803856050427, None, 82.9811626510169, None, 108.431672673037, 88.1185788340299, None, None, 84.6610042440204, None]"
CCC/C=N/CC,"[89.8687014349987, None, 89.4106198650138, None, 75.07392174197, 78.3012005290259, 100.156083981029, None, None, 97.0687397010119, None, 86.8936812660192, None, 95.4460014270069, 84.0278476630138, None, 101.050911815017, None, None]"
CC(C)CCN=C=O,"[87.7370533619944, None, 87.782234010023, 82.505510829005, 92.9629483140695, None, None, None, None, None, None, None, None, None, 98.9060860530458, None, 90.7704318680405, None]"
CC1(N=C=O)CCCCC1,"[None, 94.0322236500094, None, None, None, None, None, None, None, None, 102.207410902022, None, None, None, None, None, None, 97.7251141150312, None, None, None, None, None]"
CCOC(=O)NC(C)(C)C,"[None, 93.1016278030047, None, None, 103.03760530903, None, None, None, None, 101.42867223299, None, None, 95.8589023490345, None, 107.509234443012, None, None, None, None, None, None, None, None, None]"
C/C=C/[C@@H]1CCC=C[C@@H]1C,"[101.108015134015, None, None, None, None, None, None, None, None, None, 86.5510613519925, None, None, 106.193975579016, 105.872063462008, None, 97.4621878440173, None, 82.9987329030082, None, 107.716312412989, 107.780945840004, None, 100.179301814006, None, None]"
CCC(C)(C)N=C=O,"[91.209688167966, None, None, None, 93.2735652690343, None, None, 99.5373601070214, None, None, 98.1066395869953, None, None, None, None, None, None, None]"
C1=NCCCCN1,"[None, None, None, None, None, None, None, 96.3339266620123, 82.3931867180389, None, 96.0289572880332, None, 96.6916067920367, None, 88.032610101033, None, 97.9667050800276]"
O=C(O)C1CCC=CCC1,"[None, 110.409581041002, 92.3454794580233, None, None, None, None, None, None, None, None, 87.2984245710318, None, None, None, None, None, None, None, None, None, None]"
NNc1n[nH]c(=O)n1N,"[54.9352754049858, 96.397305070995, None, None, None, None, None, 55.4642654920057, None, 89.1640088279944, None, 87.1766878250181, 87.9127558820145, 85.1925043669982, None]"
Nn1nc2ccccc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 87.875732851001, None, 112.984250468029, 111.343941942033, None, None]"
CN(C)CC(C)(C)C(=O)O,"[76.5247225500167, None, 79.0705265630097, 67.6391951100142, 77.3649571009642, None, 88.2980464079692, None, 110.264626461975, 90.5702564970109, None, None, None, None, None, 95.3725828740139, None, None, None, None, None, None, None, 111.648911316012]"
CCNNCC,"[79.35918070303, 61.9313732459789, 60.550225937006, None, None, 100.365671987035, None, None, 87.2607740310198, None, 73.3012088170226, None, None, None, None, None, None]"
OCCn1ccnc1,"[95.5859359340103, 81.0710252549884, 83.8446150350127, None, None, None, None, None, 103.552162689015, 94.6490649969858, None, 94.6823229740088, None, 118.557157897013, 115.22006503502, 115.887734611011]"
CCN1C=NCCC1,"[80.8175116190221, 80.1404294079837, None, None, None, None, None, None, 100.099608171029, None, None, 90.1397853229206, None, 101.79576499792, 83.0288533350035, None, 98.4417293930054, None, 88.4367258970114, None]"
CNNC(C)C,"[65.6863871020222, 65.0695457550101, 65.3607099309884, 82.9177842420342, None, 91.5573281540157, None, None, 76.481424429019, 77.2589080800179, 90.6512051580205, None, None, None, None, None, None]"
Cc1nccn1CCO,"[109.954009507046, None, None, None, None, None, 80.1084264490289, 95.1090290940016, None, 89.4024622480344, None, None, 115.353096943041, 116.38848679303, 93.4354625910179, None, 93.6017524760261, None, 103.152439456026]"
C=C/C=C/C#N,"[None, 118.144256975003, None, None, None, 110.548888039007, None, 108.388374552004, 109.698613344013, 106.200878177998]"
CCCNNCCC,"[88.5873280569879, 77.4364931269976, 61.8905851610105, 61.5630254630171, None, None, None, None, None, None, 96.3452218240194, None, 87.8506324910287, None, 73.1129561169272, None, None, None, None, None, None, None, None]"
C[C@@H]1CN=CN1,"[None, None, None, None, None, None, 100.729627207043, None, None, None, 84.8649446690405, None, 109.305165201044, 90.2458343440452]"
COCCOC(N)=O,"[None, 85.3587942520064, None, 93.025699214018, 99.4576664640443, 107.504841880023, None, 95.5997411320468, None, None, 94.8975585610361, None, 98.9487566650451, None, 114.291351715046, None]"
CC/C=C(\C)C(=O)OCC,"[72.3850456770172, 99.5480277599945, None, 102.564463523012, 102.446491831025, None, 98.8483552249775, 93.7843575949931, 89.8875267049868, None, None, None, 79.6434422800257, None, 106.426781418034, 87.6975202950229, None, None, 95.8871402540346, None, 101.452517575037, None, None]"
CC/C=C(/C)C(=O)O,"[72.4371289239927, 98.3940387089831, None, 101.684695904986, 102.833037375012, None, 110.914098277012, 100.49870389502, None, None, 79.277604533022, None, None, 88.410998028005, None, None, 112.153428552022]"
C/C=C/CC(=O)O,"[101.839690628023, None, 96.2956486130019, 80.3719802290055, None, 111.600593122991, 87.0599711510274, None, None, 106.456274341031, 109.214803905022, 79.4445219270286, None, None]"
C/C=C/[C@H](C)C(=O)OCC,"[101.509620894, None, None, None, None, None, 99.9515160469389, None, 90.1830834439897, 87.0103979400099, None, None, 106.293122001015, 108.274795423041, None, 100.782965472016, None, None, 96.1425364170318, None, 101.43494732301, None, None]"
NNC(=O)NNC(=O)NN,"[76.4494214699572, 81.1915069829696, None, 77.1823519819615, None, None, None, None, None, 82.962337380993, None, 89.1602437739682, None, None, None, None, None]"
C=CCC(=O)OCC,"[None, 95.489927057003, 78.9920879379938, None, 100.617303096006, 93.8238906619646, 90.2452068349042, 109.657197750011, None, 107.80667370901, 80.6782046210171, None, 96.2015222629899, None, 101.480127971003, None, None]"
C=C(C)CC(=O)O,"[None, 100.716449518005, 93.0144040520109, 82.1905013110156, None, 110.995046937986, 110.541985440024, None, 89.2744504120365, None, None, 82.5331212250066, None, 111.968313397026]"
C=C(C)CC(=O)OCC,"[None, 100.553924687023, 92.8638018919987, 80.5978834689702, None, 100.339316608994, 93.887269070983, 90.1165674899792, 110.498687319026, None, 89.2719403760072, None, None, 82.624737539025, None, 96.1218286200127, None, 101.43118226902, None, None]"
C=CC=C(C1CC1)C1CC1,"[None, 113.4592747809, None, 103.859642098988, None, None, None, None, None, None, None, 110.072608708032, None, 105.412726874026, None, 87.1973956220371, None, None, None, None, None, None, None, None, None]"
CC(C)C1=CC(=O)CC1,"[None, None, 101.704776193007, None, None, None, None, None, None, None, None, None, 80.555840366005, None, None, None, None, 91.8277845330106, None, 84.4445136389962, None]"
CCOC(=O)[C@H](C#N)CC,"[90.49997548901, 97.0254415799785, 101.098602499003, None, None, None, None, None, 91.4148836109829, 101.631985149012, None, None, 96.0032294190268, None, None, 98.5571910489992, None, 100.060075104021, None, None]"
OC[C@H](O)C1CCNCC1,"[96.5341020330063, None, None, None, None, None, None, None, None, None, 102.943478959018, 92.6535863770301, None, None, 103.863407153014, 94.5925891870214, None, None, None, None, 93.6870937000247, None, None, None, None]"
Cc1ccc(C#N)nc1,"[105.414609400986, None, None, None, None, None, None, None, None, 89.4620756029909, None, None, 111.216557614998, 113.412211606019, 106.569853469994]"
CCN(CC)CC(C)=O,"[81.6608837149973, 77.3749972449745, None, None, 71.5504587069841, 75.2257789199789, 82.9686124709772, None, 99.2330182420051, None, None, 91.0139053599966, None, None, None, None, None, None, 79.591986542013, None, 94.3484881859956, None, None]"
Cc1ccnc(C#N)c1,"[104.366669370992, None, None, None, None, None, None, None, None, 91.0741462240228, None, None, 112.701871418028, 106.871685299017, 113.547126041035]"
CCOC(=O)C(=O)CC,"[None, None, None, None, 80.8087264930086, None, 85.6694112069713, 83.1286272660012, 101.68532341402, None, None, 95.7177128240343, None, 87.2419487610317, None, 100.442855594018, None, None]"
CC1(C)CCC(=O)C1,"[86.0277188461011, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5381164331109, None, 89.9327073531224, None, 90.9323291901312, None]"
C[C@H](N)C1CC1,"[None, None, None, None, None, None, 100.918507416012, None, None, None, 99.6584693440189, None, 105.363153663009, None, None, None, None]"
NC(=O)CN1CCCCC1,"[102.291497107988, None, 82.1026500509877, None, None, None, None, None, None, None, 116.373426576997, None, 87.6535946649911, None, 91.8698276360114, None, 100.681309014022, None, 97.7709222720225, None, None, None, None, None]"
CCCc1nccnc1C,"[89.2060519309952, 77.6511012050265, None, None, None, None, None, None, 99.8172291210282, None, 100.23264007905, None, None, 96.6916067920367, None, 86.6596204090394, None, 106.814581980018, 106.795129201032, 90.755999161077, None, None]"
C=C(C)/C(C)=C/C,"[None, 88.5666202600045, 105.253967096999, None, None, 97.4923082760126, 110.317964727019, None, 88.4499035860138, None, None, 87.3530178540009, None, None, 106.263629078018, 81.8823943920087, None, None]"
CCn1c(=O)cn[nH]c1=O,"[86.1105500339989, 111.869166975026, None, None, None, None, None, None, None, None, 101.770037128949, None, None, None, None, 111.757470373059, 107.354239720047]"
CN1C(=O)CC(C)(C)C1=O,"[112.401922115965, None, None, None, None, 79.9446466000143, None, None, None, None, 94.9025786330235, None, None, 93.8552661120281, None, None, None, None, None, None, None]"
COc1ccccn1,"[78.3030830560212, 105.051281690011, None, None, None, None, None, None, None, None, None, 113.720318525025, 110.579008471038, 113.451744673026, 106.424898891003]"
C=CC(=O)CC,"[None, 95.2878691590138, None, None, 84.1320141570362, 108.353234048057, None, 105.545131273049, 88.674551808053, None, 100.528824327015, None, None]"
C=CC(=O)CCC,"[None, 95.1391495260326, None, None, 82.2689399359959, 89.4959610890123, 108.412219894015, None, None, 89.3039433350334, None, 97.6573431430239, None, 100.134748675047, None, None]"
CC[C@@H]1OCCN1CC,"[90.6562252300435, None, None, None, None, None, 76.5837083960105, 82.4201696050064, None, 100.311706213028, None, None, 97.8004151950194, None, None, 93.263525125024, None, 92.2513531080469, None, 90.8639307090185, None, 100.064467667046, None, None]"
CCC[C@@H]1OCCN1C,"[89.3114734430144, 88.9914438529663, None, None, None, None, None, 77.089480649982, None, 100.079527883008, None, None, 97.1961240280113, None, 98.137387527989, None, None, 93.6638758670119, None, 92.685589335985, None, 92.1001234390007, None, None]"
CC[C@@H]1OCCN1C,"[90.8382028400121, None, None, None, None, None, 77.0863431049899, None, 100.328021447023, None, None, 97.9378396660291, None, None, 93.7021539160223, None, 92.6730391560167, None, 92.0925933310197, None, None]"
CCN1CCOC1,"[82.6215999939973, 75.9674945579611, None, None, None, None, None, 100.130983621021, None, None, 91.2511037620041, None, 91.087951421988, None, 93.4455027350282, None, 90.6731679730008, None]"
CCC[C@@H]1OCCN1CC,"[89.3127284609756, 88.8270364949891, None, None, None, None, None, 76.6044161929939, 82.4452699649787, None, 100.111530841999, None, None, 97.2086742080153, None, 98.0005905660134, None, None, 93.4247949380092, None, 92.2664133240089, None, 90.9053463030209, None, None, None, None]"
CC1(C)CC1,"[96.1281037099969, None, None, None, None, None, None, None, None, None, None, 107.323491779, None, None, None]"
CC(C)(C)C1N=N1,"[80.5884708339583, None, None, None, None, None, None, 101.193983867012, None, None, None, None, None, None, None, None, 105.813705125013]"
CCCCN1CCOC1,"[89.2593901960032, 87.368705578997, 81.0026267740184, 75.9568269049881, None, None, None, None, None, 100.218207372015, None, None, 97.0668571740166, None, 97.1277255470413, None, 91.2216108390072, None, None, None, 93.46683804101, None, 90.6104170730165, None]"
C=C(CC)CCCC,"[None, 96.0804130259746, 76.7945514200132, 96.3897749629783, 75.5188256229881, 87.1402923029673, 89.2863730830064, 109.54048107602, None, 85.2784731000309, None, 99.6603518710319, None, None, 85.7685576290063, None, 96.6947443370287, None, 97.0662296650182, None, 99.5950909350184, None, None]"
Cn1cnc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 93.646933124019, None, None, 114.21291309003, 112.898281735032, 111.362139703022, 111.376572410022, 112.007218955034]"
O=C1NN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 100.231385061017, None, None, None, None, 105.230749264022, None, None, None, None]"
O=NN1CC2CCN1CC2,"[None, 45.436044162999, None, None, None, None, None, None, None, None, None, 92.9541631880203, None, 101.549153961043, None, None, None, None, None, None, None, None]"
Cc1ccc(C)nn1,"[101.793882471067, None, None, None, None, None, None, None, 91.4970872900964, None, None, 110.239526102074, None, None, None, None]"
Cc1cccnn1,"[101.903069037005, None, None, None, None, None, None, 91.6608671390396, None, None, 110.408953532039, 110.779183842032, 107.867542082035]"
C/C=C/C(=O)OC(C)C,"[104.115038261985, None, 105.703263541006, None, 101.140018093006, 95.3932906709973, 91.2724390680215, None, 85.3801295580239, None, None, 108.130468353013, 111.989648703007, 96.9080973970251, None, None, None, None, None, None]"
CCOc1ccc(N)cn1,"[88.8508818369645, 68.2905494519749, 103.754220587004, None, None, None, 105.453514958995, None, None, None, 101.27179498303, None, None, 95.1937428090017, None, 113.319967783037, 111.224715232013, 88.7893859550128, None, 106.265511605013]"
N#Cc1ccncc1C#N,"[None, None, None, None, None, None, None, None, None, None, 114.817831766001, 107.539982384006, 108.29738574702]"
CCC(C=O)(CC)CO,"[None, 73.1066810270144, 79.8053396020093, None, None, None, 70.6110777340373, 93.0244441960212, None, None, None, None, None, 86.3195105310421, None, None, None, None, None, None, None, 102.283339491044]"
CCC[C@](C)(C=O)CO,"[89.0479196630021, 86.8917987389883, None, None, None, None, None, 94.6001192950024, None, None, None, 97.0806623720175, None, 96.2172099880216, None, 100.168006651999, None, None, 87.1660201720094, 91.0973640569999, None, 102.975481917973]"
CN(C)[C@@H]1NCCC(=O)N1,"[86.656482863976, None, None, None, None, None, None, None, None, None, 90.7710593770033, None, None, None, None, None, None, 94.9044611600187, 91.4519066419965, None, 95.3117145009892, None, 107.592693140015]"
O=C1NC[C@H](O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 109.988522501995, 93.2980381200082, None, None, 110.493039738005, 120.738379180999]"
CC/C(C)=C(/C)C(C)=O,"[73.068402978004, None, 94.5147780710038, None, None, None, 82.3931867180032, None, 100.06446766701, None, None, 82.3197681650102, None, 83.9920796499971, None, None, 85.7873828990301, None, None, 94.4357119370251, None, None]"
CC[C@]1(C)C[C@H](C)C(=O)O1,"[None, None, None, None, None, None, None, None, None, None, 99.3327921730385, None, None, 98.2409265130487, None, 100.78735803504, None, None, 96.9206475770291, None, None, 100.99318098702, None, None]"
CC1(C)CCCC1,"[84.3503872889842, None, None, None, None, None, None, 100.077017846979, None, None, None, None, None, 95.5432653219753, None, 94.5229356880189, None, None, None, None, None]"
OCCNc1cnccn1,"[None, None, 81.2799857520315, 101.763762039036, None, None, None, None, None, None, 103.159969564042, 91.8290395510431, None, 88.7529904330333, None, 92.3504995300463, 104.33341139404, 108.46304812303, 106.501454989024]"
O=C(O)C1=NC=CCC1,"[None, 114.690447438966, None, None, None, None, None, None, None, 115.171746841999, 110.211915706001, 110.663722186002, 77.4597109600103, None, 77.8161360720022, None]"
Oc1cccc2c1CCC2,"[112.974837833017, None, None, None, None, None, None, None, None, None, None, 87.1948855860078, 111.741155139028, 110.883350336018, 112.099462778016, 87.0392633540084, None, 95.3568951490178, None, 87.1779428430149, None]"
N#Cc1cncnc1N,"[None, None, None, None, None, None, None, 115.586530291022, None, 106.953261469025, 107.002834680042, 107.773415732023, None]"
C=CCCCCCCC=C,"[None, 99.2455684219734, 74.421939891011, 88.0608480059617, 87.523700301998, None, None, None, None, 109.556796310015, None, 105.538228673995, 84.001492285009, None, 97.5581967209889, None, 97.2300095139971, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](C)C(=O)OCC,"[None, None, None, None, None, 100.420892778967, None, 90.2395592539898, 109.486515302014, None, 106.58554119499, None, 100.918507415994, None, None, 96.164499232012, None, 101.456282628992, None, None]"
C=CCC(C)(C)CC,"[None, 99.2637661829988, 71.3584409529695, 86.2398168879936, None, 84.1175814500013, 88.626233614961, 109.475220140007, None, 104.746939824995, 85.4453904940018, None, None, None, None, None, None, None, 96.7876156690083, None, 99.4865318780071, None, None]"
C=C(C#N)CC,"[None, None, None, 96.2241125869864, 78.4398800180147, 111.522782007009, None, None, None, None, None, None]"
CC(C)CCCCCO,"[87.3285450030271, None, 85.5985026900076, 87.7150905470142, 85.6712937340022, 87.9190309720343, 85.5144164840059, 94.8442202960281, None, None, None, 94.9866648390252, None, None, None, 97.3366860440131, None, 96.1067684040151, None, 94.6509475240167, None, 97.2406771670415, None, 93.2133244050437, None, 103.368302552016]"
CC[C@H](C)CON=O,"[89.0717650050132, None, None, None, 61.8792899989677, 40.7529444959803, None, 99.5480277599945, None, None, 96.4995890380221, None, None, 99.7293778610003, None, None, 96.116181039027, None]"
CCC(=O)C1=CCCCC1,"[84.9389907309606, None, None, 96.466331060999, None, None, None, None, None, None, 100.416500216013, None, None, 90.2207339839659, None, 106.180170381015, 79.6239895010392, None, 97.4213997590133, None, 97.2651500180154, None, 85.4717458720066, None]"
CC#CC1=CCCCC1,"[121.02452328499, None, 136.367118334991, None, None, None, None, None, None, 86.8811310860152, None, None, None, 78.9218069300285, None, 97.4590502990252, None, None, None, None, None]"
C/C=C(\O)CCC,"[101.076639684023, None, 108.699619016003, 99.430056068007, None, 88.3827601230407, 83.385278447031, None, None, None, 78.3118681820347, 85.3763645040334, None, 95.8808651640147, None, None, None, None]"
C#C[C@H](O)C1CC1,"[None, None, None, None, None, None, None, 131.423602433023, None, 105.71204866702, 106.267394132009, None, None, None, None]"
N#CCCOCCC#N,"[None, None, 79.9333514380072, 87.5600958240488, None, None, None, None, 93.2999206470391, None, 95.4158809950473, None, None, None, None, None]"
C[C@@H]1CC(=O)C(O)=C1O,"[None, None, None, None, None, 119.211649784001, None, 119.356604362992, None, 101.424279670001, None, None, None, 92.997461309018, None, 83.0771715279885, 78.1160853739939]"
C=COCCOC,"[None, 101.133115494023, 67.4936130219894, 85.3995823370105, 85.4479005299955, 84.3905478649898, None, None, 108.789352803026, 97.7420568579171, None, 94.8373176971169, None, None, None, None]"
C=CC(=O)N[C@H](C)O,"[None, 96.3734597290195, None, None, None, None, None, 105.176155981017, None, 108.501326172004, 107.635991261013, None, 101.975232572002, None, None, 101.977115099033]"
NCCNc1ccccc1,"[89.3591641270367, 75.5370233840135, 78.7875200040109, 102.250081514021, None, None, None, None, None, None, 101.257989785029, None, 92.1365189610158, None, 88.97638363704, None, 90.7447039990342, 111.680286766039, 110.328004871029, 112.101972814045, None, None]"
Cn1ccc(=N)cc1,"[66.2982083770113, None, None, None, None, None, None, None, 90.8852660150003, None, None, 110.967436541984, 113.33063543601, 92.9604382780045, None, None]"
c1ccc(CC2CC2)cc1,"[None, None, None, None, 86.0208162469758, None, None, None, None, None, None, 111.271778407001, 110.822481963029, 110.853229904023, 85.6361532300196, None, 104.613280408011, None, None, None, None, None, None]"
Nc1cccc2c1OCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 112.543111641037, 111.382847500041, 114.737510614025, 91.1682725740349, None]"
CCCC/C=C/C(C)=O,"[89.1627538099975, 88.1687795540102, 71.5868542290349, 99.8228767019783, None, 95.7578734000042, None, None, 100.255857912027, None, None, 96.9269226670489, None, 97.7458219120502, None, 80.1008963410479, None, 105.072616996029, 110.61038392103, 94.7871169770296, None, None]"
COC(=O)N[C@H](C)C(=O)O,"[94.6208270920214, 101.629475113018, None, 103.164362126996, None, None, None, None, 110.440956490958, 98.1869607390066, None, None, 108.561567035995, None, 101.348351081015, None, None, None]"
CC(=O)[C@@H]1CCCC1=O,"[88.3915452489828, None, None, None, None, None, None, None, None, 94.868693147002, None, None, None, 97.969842624984, None, 97.6749133950153, None, 89.2160920750055, None]"
COC1(O)C(C)(C)C1(C)C,"[None, 95.2841041050233, 105.372566297985, None, None, None, None, None, None, None, 96.2222300600446, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=Cn1cnc(CCO)c1,"[None, 94.1796882650294, None, None, None, None, 79.244974065033, 99.1043788970088, None, None, 112.092560179033, None, 109.066711781039, 115.932287750041, 89.417522464032, None, 93.027581741049, None, 106.271159186035, 118.978843945018]"
CC1=C(C)CCCC1,"[98.5898215169882, None, None, None, None, None, None, None, 86.6138122520124, None, None, None, None, None, 83.2704443000356, None, 97.4301848850267, None, None, None, None, None]"
CC(C)[C@@H]1NC(=O)OC1=O,"[88.9017100659789, None, None, None, None, None, None, None, None, None, None, None, None, 95.3305397710131, None, None, None, None, 108.061442362973]"
CC(C)CC1CCC1,"[87.6228467240331, None, None, 88.78875844605, None, None, None, None, None, None, None, 94.8561429670693, None, None, None, 96.8221286640638, None, 95.9454985910656, None, None, 98.7611314740551, None, None, None]"
CCCCC1CCCCC1,"[89.2575076690436, 86.5717691489759, 87.290266953981, 86.329550674981, None, None, None, None, None, None, 100.058192577026, None, None, 97.0612095930309, None, 96.4449957550172, None, 97.0329716880309, None, 95.2659063439979, None, None, None, None, 97.5079960010086, None, None, None, None, None]"
CC[C@H]1CCC[C@@H](CC)C1,"[88.8452342560145, None, None, None, None, None, None, 88.869707107024, None, None, 99.2593736200099, None, None, 96.9470029550339, None, None, 97.4251648130037, None, 97.100115151004, None, 97.4734830060244, None, None, 96.9294327030069, None, 99.2556085660194, None, None, 96.9545330630149, None]"
CCC1CCCCC1,"[88.8301740400168, 86.2611521940111, None, None, None, None, None, None, 99.254981057021, None, None, 96.8986847620132, None, 95.5319701600395, None, None, None, None, 97.4584227900268, None, None, None, None, None]"
CCCC1CCCCC1,"[88.3074590430167, 87.0524410429751, 86.4569350020161, None, None, None, None, None, None, 100.162986580047, None, None, 96.2655281810066, None, 97.1120378220096, None, 95.2941442490336, None, None, None, None, 97.5525491400032, None, None, None, None, None]"
C/N=c1\ccn(O)cc1C,"[77.6912617809964, None, None, None, None, 39.2375102609897, None, None, 108.51324884301, None, 79.9546867440246, None, None, 112.552524276013, 112.083147544021, 66.7763702350168, 113.479355069027, 88.6745518080173, None, None]"
C[C@@H]1COC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, None, 95.9781290590189, None, 94.3039350470367, None]"
CC1(C)CCC(=O)OC1,"[86.1519656280014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.0207996710181, None, 90.0293437390211, None, 95.0682410089976, None]"
C[C@@H]1C(=O)OCC1(C)C,"[None, None, None, None, None, None, 86.9394894230106, None, None, 100.157966508024, None, None, None, 96.4010701250211, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)OCC1(C)C,"[None, None, None, None, None, None, None, 85.505003848994, None, None, 99.5932084080231, None, None, None, 90.3713361440138, None, 95.0983614410285, None, None, None, None, None, None, None]"
CCC#CC(C)=O,"[78.1148303560328, 125.466659495975, None, 115.386982428991, 83.687110276018, None, None, None, None, 85.4824135250154, None, 94.721856041016, None, None]"
OC[C@@H]1CC=CCC1,"[95.6831998290144, None, None, None, None, None, None, None, 103.570360450041, 93.5929673500483, None, None, 83.8157496210499, None, 107.816713853056, 108.15807874905, 83.5051326660494, None, 97.5469015590174, None]"
CCO[C@H](C)C(C)=O,"[88.1173238160331, 85.0406471889893, None, None, None, 84.21923790803, None, 101.249832168014, None, None, 94.2280064580144, None, None, 100.61793060504, None, None, 93.9079768680377, None, None]"
CC1(C)COC(=O)C1(C)C,"[85.4460180030359, None, None, None, None, None, None, 79.4840549940358, None, None, None, None, None, None, None, None, 95.9505186630172, None, None, None, None, None, None, None]"
CCC(C)(C)NC(C)C,"[88.5961131830014, 76.219753176002, 79.6183419199821, None, 79.1922633089877, 79.5079003360112, 78.8465058500046, None, None, None, None, 96.0584502110301, None, None, None, None, None, None, None, 92.7577528710168, 90.4817777280203, None, None, None, None, None, None]"
OC1CC1,"[103.352614826984, None, None, None, 91.5541906089879, 101.371568913992, None, None, None, None]"
CC(=O)CC[C@@H]1CN1,"[85.1950144029919, None, 85.1071631429997, 81.618213102998, None, None, None, None, 95.1454246160167, None, None, 90.2019087140135, None, 96.7825955970209, None, None, 103.771163329997, None, 93.8910341250091]"
COc1ccc(N)cc1O,"[52.4409271300412, 102.518027857022, None, None, None, 105.097089847038, None, None, 116.079124856027, None, 96.3759697650132, None, None, 110.759731063045, 112.676143548986, 89.7306494550262, None, 114.185302694028, 85.996970905036]"
CCc1ccc(C)c(O)c1,"[78.4561952519913, 100.873326767894, None, None, None, 104.163356455006, None, 113.283572260987, None, None, 99.9910491140174, None, None, 86.6407951390156, None, 111.362767211985, 110.749690919035, 90.1266076340252, None, None, 86.1607507540149, 111.219067651027]"
CCc1cccc(C)c1O,"[78.9512998529897, 101.389139165983, None, None, None, None, 103.462428902028, None, 112.994918121002, None, 98.7843493069964, None, None, 87.6604972640094, None, 110.99190939303, 111.695346982001, 110.971201595975, 90.3129778069827, None, None, 84.229905561003]"
O=C(/C=N/O)NOO,"[None, None, None, 65.4278533939972, 83.2572666109975, 55.484973288989, 24.3278964210013, None, 82.5023732840129, None, None]"
C=C1CCCN(C)C1=O,"[None, None, None, None, None, 95.4704742780164, None, None, None, 110.853857413022, None, 84.3039516229944, None, 98.3852535830053, None, 89.3259061500136, None, 91.5956062029904, None, None]"
C[C@@H]1CCCN(C)C1=O,"[None, None, None, None, None, 92.7583803799796, None, None, None, 100.593457753995, None, None, None, 97.305310594021, None, 97.6046323869787, None, None, None, 92.5418897749911, None, None]"
CCCCC[C@H](C)C=O,"[89.2173470929667, 87.0103979399742, 87.3172498409842, 88.0733981860013, None, None, None, None, 100.068860229999, None, None, 97.0398742870134, None, 96.7976558130186, None, 96.7738104710075, None, 97.6655007600033, None, None, 99.871194894999, None, None, 87.6535946649911]"
NNC(=O)CCCCCO,"[85.0098992479956, 85.4228001699875, None, 93.9776303669689, None, 91.1168168359864, 92.1227137629793, 88.1380316130165, 99.0880636629787, 85.152971299991, None, 80.9605836710176, 94.8392002240051, None, 95.3907806350036, None, 96.8302862810075, None, 97.0166564540007, None, 92.44964595201, None, 105.192471215012]"
CCC[C@@H]1OO[C@H](C)O1,"[89.2261322189802, 89.992948217006, None, None, None, None, None, None, None, 100.078272865011, None, None, 97.145923308031, None, 98.4072163980212, None, None, None, 102.754598750031, None, None]"
CC(C)[C@H]1OO[C@@H](C)O1,"[89.057332298014, None, None, None, None, None, None, None, None, None, None, None, 95.6618645229969, None, None, None, None, None, None, None, None]"
CC1=C(O)C(=O)CC1=O,"[112.320973455027, None, None, None, None, None, None, None, None, 85.2037995290411, None, None, 94.0523039379943, 92.8085811000312, None]"
CC(=O)N1CCOCC1,"[86.4293246059788, None, 92.3743448719504, None, None, None, None, None, None, 98.2509666569876, None, None, 91.7543659800176, None, 95.5451478490063, None, None, None, None, None]"
C1=CCCCCC=C1,"[None, None, None, None, None, None, None, None, 102.569483594999, 105.855120719015, 86.0477991340147, None, 96.671526504016, None, None, None, None, None, None, None]"
CCC(=O)c1ccncc1,"[84.6817120410037, None, None, 95.9097305779775, None, None, None, None, None, None, 100.557062232015, None, None, 89.310845934016, None, 110.992536902028, 106.316339834028, None, None]"
COn1ccc(=O)cc1,"[55.7604497399713, 44.637852714981, None, None, None, None, None, None, None, None, None, None, 112.342308760973, 114.688564912006, None, None]"
COc1n[nH]c(=O)cc1C,"[66.4996387659664, 105.575879214007, None, None, None, None, None, None, 105.995682734981, None, 98.0627139569992, None, None, 99.5932084079874, 114.323982182999, 90.1341377418992, None, None]"
CCC(=O)CCC(C)=O,"[84.8454918899826, 85.908492135974, None, 86.5981245269807, 80.4215534399873, 86.0383864989671, 87.8920480849955, None, 100.424657832993, None, None, 89.7563773239969, None, 92.9798910570267, None, 92.6837068090254, None, 95.2062929890057, None, None]"
CCc1ccc(C)o1,"[74.8178980699743, 109.911338894976, None, None, None, 111.951370653961, None, None, 100.948627847918, None, None, 83.4266940409264, None, 118.034442900013, 118.030677846022, 86.1262377589237, None, None]"
COc1ccc(=O)[nH]n1,"[68.0138179829958, 105.557681453017, None, None, None, None, None, None, None, 97.9867853680483, None, None, 111.832771453047, 114.236130923043, 99.5317125260357]"
O=C1CNCN1,"[None, None, None, None, None, None, None, None, 91.5460329920442, 88.1486992660252, None, 107.494174227014]"
CN(C)CCOCCO,"[78.5145535889866, None, 79.1282573910067, 77.1666642570368, 84.8913000470096, 87.1817078970054, 85.4165250800034, 97.6523230710009, 91.7888789750374, None, None, None, None, None, 88.4668463290424, None, 92.609660747034, None, 95.6668845949843, None, 94.1533328870603, None, 105.651180294031]"
COc1cc(C)ccc1C,"[66.4626157350242, 102.246943969029, None, None, 102.540618181037, None, None, None, 105.549523836002, None, 96.511511708992, None, None, 110.44472154502, 89.4526629680503, None, None, 111.807043583933, 110.744670847047, None, None, None]"
CC/C=C/CCOC(C)=O,"[75.5426709649993, 99.3779728209958, None, 100.419637761041, 74.490965881015, 94.2537343269852, 101.810825214024, 94.554311138011, None, 100.37759465804, None, None, 83.5051326660494, None, 106.478237156047, 106.872940317049, 84.8774948490445, None, 96.5127667270245, None, 97.2984079950384, None, None]"
CCC/C=C/CCO,"[89.7287669279953, 74.2863979469608, 100.106510769976, None, 101.818355322005, 73.9494256139912, 97.2387946400106, 98.6023716969922, None, None, 97.1101552950143, None, 84.1985301110109, None, 106.06910128801, 106.569853469994, 85.9373575500082, None, 93.3965570330091, None, 105.567094087993]"
c1coc(C2OCCO2)c1,"[None, None, None, 104.510368932057, None, None, None, None, None, None, None, 118.252188523033, 117.85811287103, 83.2723268270308, None, None, None, None, 118.736625471023]"
C[C@@H]1C=CCO1,"[None, None, None, None, None, None, 101.545388907052, None, None, None, 114.436306294037, 114.266878864037, 78.4034844960531, None]"
C[C@@H]1C=COC1,"[None, None, None, None, None, None, 100.401440000016, None, None, None, 116.889866484013, 113.862763068022, 92.5243195229998, None]"
C1=CCOC1,"[None, None, None, None, None, 114.576240800987, None, 78.391561824994, None, None, None]"
C/C=C(\C)CCO,"[100.679426487027, None, 97.6648732510049, 98.4875375499967, None, 96.5968529329905, 85.4522930929487, None, None, 106.150049949019, 86.8026924609993, None, None, 88.1066561630244, None, 92.5820503509967, None, 105.327385649992]"
CC1=CCOC1,"[107.928410455024, None, None, None, None, None, None, None, None, 114.722450398028, 79.1583778230376, None, None, None]"
C=C(CC)CCO,"[None, 96.8227561729552, 77.3116188359918, 99.0077425110031, 75.7033132689861, 96.8597792039688, 110.902175606007, None, 85.8357010920151, None, 100.325511410993, None, None, 88.4975942700004, None, 92.6473112870103, None, 104.665363654987]"
C=C(C)[C@H](C)CO,"[None, 98.3940387090188, None, None, None, 96.9369628109879, 109.885611026005, None, 88.5088894320076, None, None, None, None, None, None, 93.4455027350282, None, 104.337176448031]"
C[C@@H]1CC=CO1,"[None, None, None, None, None, None, 101.695991067029, None, None, None, 81.6602562060345, None, 116.656433136032, 113.762989137025]"
C/C=C(\C)CCOC(C)=O,"[100.646168509969, None, 97.7326442229765, 96.9331977569974, None, 93.4994685089633, 101.458165155987, 95.0105101810006, None, 84.7858785350261, None, None, 106.079768941019, None, None, None, 86.2787224459667, None, 95.8350570069877, None, 97.2933879230154, None, None]"
Nc1cccc(C=O)c1,"[106.428036435995, None, None, None, None, 98.6312371110263, None, None, None, 93.5076261260141, None, 111.821476291004, 110.915980804007, 112.329131072006, None, 112.568839510008]"
CCOC(=O)[C@@H]1CC1(C)C,"[88.0953610009815, 92.1779345549826, 98.8163522660226, None, None, None, None, 95.5005947099761, None, None, 101.358391225025, None, None, 94.1765507200017, None, None, 105.976229955995, None, None, None, None, None, None, None]"
COCc1n[nH]c(=O)o1,"[86.2523670680333, 70.9449125220148, 107.757728006955, None, None, None, None, None, None, 97.0543069940483, None, None, 82.8587983960404, None, 96.9532780450181]"
C1=CCC2(CC1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 108.02881189502, 107.606498338016, 83.8640678139993, None, 97.4797580960086, None, 83.4800323060058, None, None, None, None, None, None, None, None, None]"
O=CC=C1CCCCC1,"[None, 97.3140957200345, None, None, None, None, None, None, None, 86.5987520360148, 105.568976615024, 82.7828698070181, None, 97.9698426250197, None, 97.6190650940136, None, None, None, None, None]"
CCOC1C=CC=CC=C1,"[87.1930030590126, 86.8058300059913, 61.5260024319679, None, None, None, None, None, None, None, None, None, None, 93.4411101720393, None, 67.9102789980076, None, None, None, None, None, None]"
COC1=CC=CCC=C1,"[60.0337860298831, None, None, None, None, None, None, None, None, 96.4964514929943, None, None, None, None, None, 72.5525905800222, None, None, None]"
COC1C=CC=CC=C1,"[85.5137889750431, 61.3829303800081, None, None, None, None, None, None, None, 95.0707510450269, None, None, 67.9222016690131, None, None, None, None, None, None]"
C#CCCCCCCC#C,"[None, 124.888723707007, 78.6143275200201, 89.2468400159992, 88.3099690790104, None, None, None, None, None, 88.4022129020272, None, 98.9776220790078, None, 97.5832970810325, None, None, None, None, None, None, None, None]"
Cc1ncccc1C#N,"[102.587681356025, None, None, None, None, None, None, None, None, 91.027710558033, None, None, 106.29123947402, 113.252824320029, 112.234377213032]"
NN1CC1,"[62.6555186320054, None, None, None, 86.2103239649967, None, 106.401053548992, None, None, None]"
CC(=O)c1cccnc1C,"[83.4266940409978, None, None, None, None, None, None, None, 96.0270747610023, None, 94.8894009439854, None, None, 108.473088267004, 112.738894449006, 105.489282972011, 92.8198762620027, None, None]"
CCOC(=O)C(=O)C(C)=O,"[91.2027855690191, None, 85.9448876580248, None, None, None, 70.7692100019591, 74.9546950320213, None, 101.767527093027, None, None, 96.5836752439881, None, 93.5383740669008, None, None]"
N#CC=N,"[None, None, None, None, 92.5695001709927]"
CC(C)=CC(C)=C(C)C,"[97.0474043950301, None, None, 108.486893465041, 86.1331403580489, None, None, None, 86.7895147720325, None, None, None, None, None, 96.7800855610273, 86.9495295670209, None, None, 84.8988301550263, None, None, None, None, None]"
CO[C@H](CC(=O)O)C(=O)O,"[88.063358042098, None, None, 95.5143999081196, None, 112.139623354093, None, None, 110.476096995084, 98.0507912861363, None, None, None, 95.4209010671416, None, 114.432541240153, None]"
O=COCCCOC=O,"[None, None, 94.2932673939567, 88.3783675599804, None, None, None, None, 97.5393714510008, 95.7641484899884, None, 98.7755641810186, None, None, None, None]"
COC(=O)C(C)(C)C(C)C,"[None, 100.747197459034, None, 89.5229439760155, 78.3520287580046, None, 74.0040188970317, 87.8619276530358, None, 98.1166797310413, None, None, None, None, None, None, None, None, 96.0634702830531, None, None, None, None, None, None]"
C=C[C@@H]1CC=C(C)C1(C)C,"[None, None, None, None, None, 105.517520876976, None, 74.0021363700008, None, None, 109.524793351024, None, 105.28408752903, None, 85.215722200011, None, 112.160958660003, 86.8522656720168, None, None, None, None, None, None, None, None]"
C=C(C)C(C)(C)C(=O)OC,"[None, 98.7372861320083, 82.8537783240174, 72.0148153669888, None, 76.3163895620077, None, 98.6149218769962, 91.1230919259706, 109.954009507011, None, 87.2789717920095, None, None, None, None, None, None, None, None, 96.957670608007, None, None]"
COC1=CCCC[C@@H]1C,"[61.922588120001, 100.852618971018, None, None, None, None, None, None, None, 96.6809391390279, None, None, 108.243419973013, 83.3369602540103, None, 96.6043830410072, None, 97.3674339850068, None, None, 100.03246470802, None, None]"
O=C1/C=C\CCCCC1,"[None, None, None, None, None, None, None, None, None, 101.000083586038, 101.852868317025, 79.3296877800332, None, 93.8420884230257, None, 96.6834491750216, None, 93.8853865440234, None, 92.9987163270505, None]"
COC1=CC=CC=CC1,"[54.9566107110033, None, None, None, None, None, None, None, None, 96.8622892399981, None, None, None, 105.711421158021, None, 110.552653092997, None, 75.0406637650183, None]"
COC1=C(C)CCCC1,"[54.7953408980181, 97.1597285059962, None, 103.340692156014, None, None, None, None, None, 94.9232864300068, None, None, 86.245464469015, None, None, 83.233421269022, None, 97.4458726100228, None, 97.6749133950153, None, 84.2004126380061, None]"
COC1(OC)C=CCCC1,"[None, 76.146334623009, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.327755525022, 107.458406214033, 83.1537276260092, None, 97.4032019979879, None, 100.875209295032, None]"
CC1=C[C@H](C)CC(C)=C1,"[102.045513580003, None, None, None, None, None, 102.267024257014, None, None, 87.000985304998, None, None, 109.65343269602, None, 100.675033924003, None, None, 77.3423667770212, None, 81.5648748380257, None, None, 110.370675483029]"
NC[C@H]1CC[C@H]1CN,"[None, None, None, None, None, None, 87.3442327280231, None, 98.9136161610268, None, 90.1184500170102, None, None, 99.0133900920246, None, 98.6331196380216, None, None, 90.1033898010125, None, 98.9424815750252, None]"
CCC(=O)[C@H](C)CC,"[84.422550824016, 83.3965736089668, None, None, None, None, 89.335946294024, 100.324256392997, None, None, 89.3321812399978, None, None, 99.9477509930197, None, None, 97.201771608997, None, 100.355631842989, None, None]"
CC(C)=CC(=O)OC(C)C,"[99.7143176450027, None, None, 105.264007241045, None, 99.1068889330382, 94.4231617570211, 88.0947334920188, None, 86.2209916180411, None, None, None, None, None, 110.31984725405, 96.8246387000218, None, None, None, None, None, None]"
CCC(=COC)CC,"[73.6676740730248, None, None, 98.0256909259857, 57.9385334790009, None, None, 99.7576157660004, None, None, 83.5095252290026, None, 106.626956789028, 95.5194199800356, None, None, None, None, None, None, None]"
Cc1ccccc1C(=N)N,"[101.889263838969, None, None, None, None, None, 107.389380223994, None, 97.0612095930309, None, 89.7325319820214, None, None, 110.868290120056, 111.053405274981, 111.414222950034, 110.880840299918, 96.2736857980217, 102.57764121205, None]"
CCCCOCC(C)C,"[88.877237215005, 88.3520121819756, 85.6079153250195, 85.3412240000151, 87.5757835490092, 84.320894366023, 89.1796965530261, None, 100.220717408008, None, None, 96.7443175480462, None, 98.220846225028, None, 93.4442477170314, None, 94.1451752700095, None, 96.2184650060184, None, None, None, None, None, None]"
C[C@H](C#N)N(C)C,"[None, None, None, None, 83.4379892030406, None, 101.073502139031, None, None, None, 93.4354625910179, None, None, None, None, None]"
COCC#N,"[87.5136601580056, 75.7622991149977, None, None, 98.2340239140126, None, None, 85.0720226390171, None]"
COc1c(C)ncnc1N,"[56.9596194389756, 101.268657438109, None, 97.6535780890334, None, None, None, None, 106.651429640038, None, 96.2128174250327, None, None, 91.7913890110311, None, None, 106.690962707045, 97.5092510190055, None]"
Cc1nc(C)n(C)c1C,"[None, None, None, None, None, None, None, None, None, 89.5241989940124, None, None, None, None, None, None, None, None, 85.4667258000193, None, None]"
CCOC(C)(C)CC=O,"[86.7531192500174, 85.1109281969545, 83.2221261070149, 83.91803358797, None, 76.2003003969797, 83.2691892819674, None, 101.375961477016, None, None, 93.0043639080006, None, None, None, None, None, None, None, 89.9509051140051, None, 88.0715156589704]"
C=C[C@@H]1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 109.59695688602, None, 105.992545190025, None, 98.5829189180413, None, 98.1574678160454, None, 89.6264829610395, None, 91.3195022430454, None]"
CCOC(OCC)C(C)C,"[None, None, 89.2154645659715, None, None, None, 86.0798020930052, 88.3940552849765, None, None, None, None, None, None, 95.066358482038, None, None, None, None, None, 96.8089509750614, None, None, None, None, None, None]"
CNN(C)C,"[64.4068962510066, 61.7619458160143, 63.6011746950077, None, 91.6138039639979, None, None, 78.5754219620113, 92.826778861003, None, None, None, None, None]"
OCCNc1ncccn1,"[None, 80.5326225329923, 93.0577021730086, 109.419371839005, None, None, None, None, None, None, 104.748194843027, 94.8799883090091, None, 90.5997494200078, None, 103.728492717998, 104.935820034017, 115.442203220994, None]"
C#CC[C@H](O)c1ccco1,"[None, 125.454736825005, None, None, None, None, None, None, None, None, 131.695941339049, 89.6999015140325, None, None, 106.096084175049, 118.682032188018, 118.375807796042, 117.98110463504]"
CC(=O)O[C@@H]1COCCO1,"[94.9465042629839, None, 102.130227294967, None, None, None, None, None, None, None, 97.3435886429957, None, None, None, 95.0544358109968, None, 97.7288791690217, None, 96.8535041140203, None]"
C=C[C@]1(C)CC=C(C)CC1,"[None, None, None, None, None, None, 100.964315573021, None, None, None, 108.277932968033, None, 104.788982928032, 100.182439359034, None, None, 83.5666285480012, None, 108.003711535012, 88.2622783950238, None, None, 84.990446469009, None, 97.4615603350189, None]"
CC/N=C/C(C)C,"[78.4819231209977, 74.9986206619818, None, 87.3304275299866, 76.6734421829979, None, 100.941725249007, None, None, 84.2443382680023, None, 95.646804307035, 82.3342008720095, None, None, None, None, None, None]"
CC1NNC(C)NN1,"[93.7159591139518, None, None, None, None, None, None, None, 101.567351721997, None, None, 91.6037638200054, None, None, None, None, None, None, None, None]"
C1NNCN2CNNCN12,"[None, None, None, None, None, None, None, None, None, None, None, 92.703159588012, None, 99.8172291210282, None, None, None, None, None, None, None, None, None]"
CCCCN(N)CCCC,"[89.660995955988, 86.4443848219765, 77.6441986060082, 61.453211388009, 60.7610689610087, None, None, None, None, 100.316098776017, None, None, 97.1446682900342, None, 96.1707743220318, None, 87.8895380490018, None, 77.0800680150414, None, None, None, None, None, None, None, None, None, None]"
C=CCCCCC(=O)OC,"[None, 98.948129156011, 74.7457345349782, 88.6218410520078, 85.276590573, 94.2556168540161, None, 100.841951318009, 92.8079535910327, 109.544873639045, None, 105.456652504022, 83.5314880440185, None, 97.8192404650432, None, 97.1484333440247, None, 92.135263943019, None, 98.205158500032, None, None]"
C=CCc1ccccc1O,"[None, 90.4999754889743, 90.0782894409689, None, None, None, None, None, 114.520392500003, None, 109.442589672018, None, 106.008232915021, 81.3132437290189, None, 110.62858168202, 111.936310438035, 111.030814951003, 113.200113564019, 88.1606219370308]"
C=CCOC(=O)CC=C,"[None, 98.7881143609156, 79.2399539929743, 100.814968431006, None, 79.5185679889843, 95.905965523987, None, 110.336789997007, None, 107.809183745004, 82.7634170280316, None, 81.0540825120312, None, None, 109.671002948012, None]"
CCC[C@@H]1OCC[C@H](C)O1,"[89.2142095480103, 90.1768083540055, None, None, None, None, None, None, None, None, 100.186204413024, None, None, 97.1270980380429, None, 99.5335950530309, None, None, 94.6967556810081, None, 100.371947077019, None, None, 101.634495185041, None, None]"
C[C@@H]1Cc2ccccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.849103262999, None, None, None, 85.4943361960209, None, 111.115528666003, 111.855989286024, 110.988144339003, 113.377071102]"
C=CCOc1ccccc1,"[None, 96.6796841210311, 55.4535978390326, 101.658340527017, None, None, None, None, None, None, 109.790229658032, None, 107.514254515035, 80.8827725550357, None, 110.55390811103, 110.691960091038, 112.071852382014, None, None]"
CC(C)OC(N)=O,"[89.0868252210109, None, 94.2512242910272, 101.546643925014, 106.540360547033, None, None, None, None, 97.1327456190286, None, None, None, 112.947227437015, None]"
CCC[C@H](C)C1OCCO1,"[88.1932524049841, 86.7160962189682, None, None, None, None, None, None, None, None, 100.185576904026, None, None, 96.0735104270277, None, 96.5366120689999, None, None, 99.3026717410076, None, None, 92.5462823380157, None, None, None, None]"
Cc1ncc(CN)c(=O)[nH]1,"[102.572621139991, None, None, None, None, None, None, None, None, None, 92.2488430720176, None, None, 107.925272909996, None, None, None, None, 103.264136057993]"
C[C@H](O)CNC(N)=O,"[None, None, None, None, 95.6800622840223, 101.311328050037, None, 100.261505493012, None, None, None, 104.911974692006, 93.5584543550284, None, 102.39817363804, 107.787848439022, None]"
OC[C@H](O)c1ccncc1,"[98.5201680180214, None, None, None, None, None, None, None, None, None, 103.486901753037, 94.0416362850213, None, None, 107.20552008703, 111.658951460022, 106.086044031038, None, None]"
CC(=O)C(C)(C)C=O,"[84.6246087220409, None, 66.7418572400326, 74.5047710789802, None, 70.2345723339891, None, 95.8319194620313, None, None, None, None, None, None, None, None, 88.6927495690071]"
COc1c(C)[nH]cnc1=O,"[62.7063468609841, 102.203645848031, None, None, None, None, None, None, None, None, 96.9808884410553, None, None, 86.4707402000169, None, None, 84.5016169580304, 103.803166289024]"
Cc1[nH]nc2c1CCC2,"[110.427778802027, None, None, None, None, None, None, None, None, None, 88.6268611239951, None, None, 103.919255454016, None, None, 95.4610616430045, None, 88.8006811170199, None]"
N#Cc1cnc(N)nc1,"[None, None, None, None, None, 117.314062568012, None, None, None, 106.480747192005, 109.446354726044, None, None]"
N#Cc1cnc(=O)[nH]c1,"[None, None, None, None, None, None, None, None, None, 103.720962610017, 104.374826988007, 111.777550661008]"
C=CC(C)(C)CC(C)=O,"[None, 95.4315687200077, 71.067904285954, None, 64.7539087279866, 82.6523479349553, 83.1719253869989, None, None, None, 105.753464260986, None, None, None, None, None, None, 90.9712347479973, None, 94.4187691939965, None, None]"
CN(C)CCNN,"[78.0520794560842, None, 78.2089567060805, 72.1980479950969, 65.7227826240373, 67.4509424100615, 91.9005755770765, None, None, None, None, None, 89.3905395770645, None, 87.0706388040718, None, 78.6049148850795, 81.336461562103, None]"
C1CNC2NCCCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.0121516500211, None, None, None, None, None, None, None, 97.3655514580116, None, None]"
C[C@@H]1CCC(=O)C1,"[None, None, None, None, None, None, None, 100.454150756025, None, None, None, 97.9033266710093, None, 90.2972900820223, None, 90.705170932027, None]"
CC1(C)COC1=O,"[85.9128846989629, None, None, None, None, None, None, None, None, None, None, None, None, 100.381359711995, None]"
CCc1cc(C)ccc1C,"[77.9046148409928, 100.11906094998, None, None, 102.602114062988, None, None, None, 102.011000584983, None, 99.4746092070015, None, None, 86.5121557940194, None, 110.51939511601, 89.5122763230068, None, None, 111.038972568018, 110.481117067, None, None, None]"
C[C@H](N=C(N)N)C(=O)O,"[None, None, None, 101.484520534028, None, None, None, 111.840301560992, 100.013011928998, None, None, None, 99.1112814960271, None, None, None, None]"
C/C(N=O)=C1/C=CC=CN1,"[None, 68.433621504006, None, None, None, None, None, None, None, None, None, None, None, None, 110.875192719039, 114.991024250027, 113.041981296026, None]"
COc1nc(O)cc(=O)[nH]1,"[70.107188007061, 109.219196468047, None, None, 117.844307673029, None, None, None, None, None, 99.3039267590401, None, None, 92.956673224014, 118.454873930057, 106.22660604704]"
O=C(O)C1CC1,"[None, 110.659329622978, 104.949625232018, None, None, None, 111.178279566023, None, None, None, None, None]"
C[C@H]1CC[C@@H](C)C1,"[None, None, None, None, None, None, None, 100.484898697019, None, None, None, 94.8806158180076, None, 94.8630455660163, None, None, None, None, None, 95.649314342993, None]"
CN(C)Cc1ccc[nH]1,"[None, None, 68.2861568890216, 103.228995554046, None, None, None, None, None, 92.7508502720342, None, None, None, None, None, 84.354152343046, None, 117.541848335043, 117.44834949403, 117.794106953013, 96.3044337390154]"
CC1CC=CC1,"[85.6386632659954, None, None, None, None, None, 100.446620647991, None, None, 93.0376218850058, None, None, None, None, None, None]"
CC1=CCCC[C@@H]1C,"[99.5091222019857, None, None, None, None, None, None, None, 87.6686548809888, None, None, 107.78659342099, 82.5155509730153, None, 96.2743133070201, None, 97.1641210690208, None, None, 99.409975780022, None, None]"
CC1(C)C[C@@H]1C(N)=O,"[93.7661598340034, None, None, None, None, 97.9792552600316, None, None, None, None, None, None, None, None, 106.035215802024, None, None, 109.240531774028, None]"
Cc1ccc2ccccn12,"[112.082520035023, None, None, None, None, None, None, None, None, None, None, 85.1736790970101, None, None, 116.940067203993, 118.296114152994, 112.411334751013, 111.995296283993, 113.372051030013, 113.215173780017]"
Cc1ccc2cccn2c1,"[105.247692007015, None, None, None, None, None, None, None, None, None, None, 89.1175731620046, None, None, 111.858499322018, 112.37619424703, 118.260973649011, 117.061803950007, 118.815691605002, 113.953751873007]"
C=NC,"[None, 74.3849168599974, 96.1651267409926, None, 87.2965420440008, None, None]"
Cc1cccc2cccn12,"[108.277305458999, None, None, None, None, None, None, None, None, None, None, 86.3885365210105, None, None, 113.324360345991, 111.81520120102, 112.742031993998, 118.244658415017, 116.937557168, 117.942826585994]"
Cc1ccn2cccc2c1,"[103.983888880995, None, None, None, None, None, None, None, None, None, None, 86.5949869820243, None, None, 113.473707488042, 113.501945393042, 118.920485608023, 116.998425541024, 118.294231626034, 112.68304614804]"
CC[C@H](O)C1CCCCC1,"[88.6444313759864, None, None, None, None, None, None, None, None, None, 98.8471002070164, None, None, 97.0869374620016, None, None, 103.694607232012, 94.2581268900097, None, None, None, None, 97.1980065550066, None, None, None, None, None]"
CC(=O)[C@@H]1CCC=C1C,"[82.8964489360167, None, None, None, None, None, None, 104.794630509017, None, 94.1345076170008, None, None, None, 93.9933180920006, None, 82.9717500160049, None, 112.198609200015, 86.0703894579933, None, None]"
CC(C)OC#N,"[None, None, 70.3977246740052, None, None, None, None, None, None, None, None, None]"
COC#N,"[66.2160046980048, None, None, None, None, None]"
CC(C)COC#N,"[88.4655913109742, None, None, 69.0912509359865, None, None, None, None, None, 94.896931052002, None, None, None, 98.7172058440233, None]"
CCCOC#N,"[91.1858428259905, None, 68.560378322007, None, None, 100.44160057595, None, None, 97.4508926820101, None, 98.2045309909979, None]"
CCN1CNC(=O)NC1,"[81.5623648019963, 77.951678015981, None, None, None, None, None, None, None, 99.6176812590327, None, None, 91.5165400690116, None, 86.932586824028, None, 105.612902245056, None, None, None]"
CCCN1CNC(=O)NC1,"[89.0504296990314, 80.1649022590289, 78.5277312780247, None, None, None, None, None, None, None, 100.782965472051, None, None, 96.7305123500454, None, 92.7979134470581, None, 87.347997782085, None, 103.960043539056, None, None, None]"
N/C(N=O)=C1/C=CC=CN1,"[None, 63.6771032839944, None, None, None, None, None, None, None, None, 76.101153975016, None, None, 110.938571128022, 115.12091861302, 113.057669021022, 54.8612293429944]"
C#CC1(O)CCCC1,"[None, 117.13898755699, 81.4073700789953, None, None, None, None, None, 131.309395795026, None, None, None, None, None, None, None, None, None]"
CC1=NC(C)(C)CO1,"[None, None, None, 77.1798419460035, None, None, None, None, 94.3760985820329, None, None, None, None, None, None, None, None, None, None]"
CC(C)/C=C/C(=O)O,"[71.0892395920071, None, 100.188714449018, None, 107.352357193052, None, None, None, None, None, 78.2880228400235, None, None, None, 108.405317295033, 111.751195283039, 112.764622318013]"
NC1CCC(C(=O)O)CC1,"[87.7885091000429, None, None, None, 93.5942223680094, None, 111.094820868984, None, None, None, 99.6841972130074, None, 89.9847906000266, None, None, None, None, 88.9926988709988, 112.219944505997, None, None, None, None]"
Cc1ccc2[nH]ncc2c1,"[103.02756516502, None, None, None, None, None, None, None, None, None, None, 89.7042940770214, None, None, 111.038345059019, 112.209904362022, 100.303548596013, 115.180531968013, 111.726094923031]"
C=C[C@H](C)CC=O,"[None, None, None, None, 84.442631112001, None, 109.624567281986, None, 107.374320007996, None, None, None, None, 89.3836369780106, None, 88.1819572430126]"
C/C=C/C(C)(C)CC=O,"[100.757865111972, None, 95.0117651989975, 72.2639364400019, None, 64.3661081659669, 83.9494090379621, None, 87.1227220510117, None, None, 105.54638629101, 106.369050590002, None, None, None, None, None, None, 90.2188514570064, None, 87.2645390850103]"
C=CC(=O)NCN(C)C,"[None, 98.3858810920394, None, None, None, 74.8643337359998, 79.9860621939811, None, 109.428784474017, None, 108.693343926019, None, 90.2477168710048, None, 93.1405333610135, None, None, None, None, None]"
CCCOC(=O)CC(C)=O,"[90.4974654530163, 88.7460878340151, 94.8567704760321, 101.498325731993, None, 85.7553799400039, 78.0734147619947, None, None, 100.296645997031, None, None, 97.9679600979888, None, 96.610658131027, None, 90.8300452229971, None, None, None, None]"
C1COCOCCO1,"[None, None, None, None, None, None, None, None, 94.2029060980065, None, 95.9473811179895, None, None, None, None, None, None, None]"
CC[C@H](C#N)C(C)=O,"[91.5278352310188, None, None, None, None, 87.6410444849871, None, 100.585927646014, None, None, 98.8577678600251, None, None, 94.5505460840205, None, None]"
C1#CCCCCCC1,"[None, None, None, None, None, None, None, None, 87.8788703959931, None, 96.9181375409998, None, 93.2930180480209, None, None, None, None, None, None, None]"
C#Cc1cccc(C#C)c1,"[None, 138.265333060014, None, None, None, None, None, None, None, None, 130.631686075025, 112.661083333024, 111.505211755018, None, None, 113.678902931023]"
CC(/C=C\C#N)=C/C#N,"[102.73702849804, 114.155182262033, None, None, None, None, None, None, 87.8343172570342, None, None, None, 104.428165253015, None]"
C=Cc1ccc(C=O)cc1,"[None, 114.597576107022, None, None, None, 99.4871593870055, None, None, None, None, 108.946857561985, None, 99.5335950529953, 110.606618867004, None, 90.0833095129919, None, None]"
OC(O)[C@@]1(O)C=C[C@@H](O)O1,"[99.637761546982, None, None, None, None, None, None, None, None, None, None, 94.9822722760363, None, None, 115.813061040021, 115.831886310045, None, 103.928668088992]"
C1CC[C@H]2OCO[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 97.2569924010003, None, None, None, 99.6697645060082, None, None, None, None, None, None, None]"
C1C[C@@H]2OCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, 92.6353886160404, None, 98.1944908470232, None, None, None, None, None, None, None]"
CNc1cnccc1N,"[68.5151976739784, 102.69184784994, None, None, None, None, None, None, None, 92.0580803360355, None, None, 83.2767193900197, 104.768275131012, 106.212800849039, 112.52554138901, 86.5742791850409, None]"
COC(=O)N1CCCCC1,"[89.3629291810985, 97.7589996010883, None, None, None, None, None, None, None, None, 97.9428597381235, None, None, 92.0668654620847, None, 98.722853425116, None, 97.5205461811196, None, None, None, None, None]"
C=CCNC(=O)NCC=C,"[None, 93.6262253270357, 77.8795144810562, 96.7003919180145, None, None, None, None, None, 109.818467563067, None, 107.376202535063, 78.2804927320782, None, 101.636377712072, None, None, None, None, None, None]"
O=CCCc1cccnc1,"[None, 84.1445643370401, 71.3810312769838, 102.346090390993, None, None, None, None, None, None, 89.5154138679989, 88.6306261780212, None, 87.863182670997, None, 110.117789356025, 112.048634549001, 106.355872900999, 105.115287608028]"
C=C(CCC)CCO,"[None, 96.6225808020326, 75.1379276599867, 88.9820312179901, 98.1788031220272, 75.0362712020294, 96.341456770029, 110.314199673029, None, 85.8752341590223, None, 96.4945689660347, None, 100.251465349038, None, None, 87.7734488840452, None, 92.6617439940452, None, 104.34156901102]"
C/C(=C\N=O)NO,"[None, None, 61.4770567299845, None, None, None, 89.7005290229952, None, None, None, None, 73.0006320059968]"
C=C(C(C)C)N1CCCC1,"[None, 92.226880256966, 77.4364931269976, None, 91.7882514660034, None, None, None, None, None, 110.533827823045, None, 87.4653419650384, None, None, None, None, None, None, 89.021564285033, None, 95.887767763033, None, None, None, None, None]"
COc1ccnc(=O)[nH]1,"[64.3573230400248, 107.305294017992, None, None, None, None, None, None, None, 99.3076918130306, None, None, 116.601212344028, 102.208665919983, 103.688332141992]"
C#C/C=C/N(CC)CC,"[None, 140.589626395995, None, 100.15733899899, 67.4139193789766, 79.8994659520214, None, None, 114.816576748004, None, 104.551157017026, 89.2587626870048, None, 100.262133002011, None, None, None, None, None, None, None]"
OCCOC1CCCCC1,"[97.95164486403, 84.9615810550462, 87.718228092042, 87.2777167740484, None, None, None, None, None, None, 107.174772146036, 93.9406073360623, None, 95.1491896700429, None, 93.7868676310581, None, None, None, None, 97.7558620560606, None, None, None, None, None]"
CCCCC#CC(=O)CC,"[89.5825573310077, 89.7808501749708, 77.0813230330026, 125.902150741981, None, 116.256082394008, None, 82.4666052709962, None, 100.152318927003, None, None, 97.231892041028, None, 98.7648965280099, None, 86.1212176870077, None, 89.0297219020124, None, 100.461053355008, None, None]"
CCC[C@H](C)OCC,"[89.1131805990513, 87.7282682360166, None, None, None, 85.7942854980127, 86.4920755060344, 100.036857271044, None, None, 97.0907025160278, None, 98.5251880900444, None, None, 100.149808891045, None, None, 92.9202777020345, None, 101.194611376046, None, None]"
OCCOC1CCCC1,"[None, 84.7714458279912, 86.9583146929987, 84.5242072819734, None, None, None, None, None, None, 93.8897791070123, None, 95.0299629600229, None, 92.5161619060204, None, None, None, None, None, None, None, None]"
NNC(=O)[C@@H](N)CC(=O)O,"[89.0403895549854, 85.1146932509807, None, None, None, None, 95.8363120250202, None, 112.814195528959, 94.2851097770129, None, 86.3044503149731, None, 104.617045462038, None, 93.1154330009698, None, 112.687438710994]"
CCCC(=O)C(=O)O,"[89.5769097499863, 81.0854579619876, None, None, 83.7856291889833, None, None, 100.401440000016, None, None, 97.8223780099996, None, 87.1497049380149, None, None]"
CC(=O)/C=C/C(C)C,"[None, None, 96.2642731630811, None, 97.8845014010568, 70.1222482230944, None, 94.7965296121128, None, None, None, 105.278439948116, 77.6040380301096, None, None, None, None, None, None]"
CCc1ccccc1NC,"[77.401352623015, None, None, None, None, None, None, 100.654953636018, 74.2870254560305, None, 98.4354543030212, None, None, 86.3069603510381, None, 110.157322423032, 111.933800402041, 110.678154893037, 110.299766966029, 88.5239496480409, 90.8256526600081, None, None]"
CC[C@H](N)c1ccccc1,"[89.9126270649948, None, None, None, None, None, None, None, None, None, 100.100235680027, None, None, 97.391279327018, None, None, 99.017155146015, None, 110.052528420011, 110.745925865009, 111.289976168026, None, None]"
CC1(C)CC(=O)O1,"[92.4941990910045, None, None, None, None, None, None, None, None, None, None, None, None, 99.490924441103, None]"
CC(=O)C(C)(C)CO,"[86.456307492982, None, 82.7627895190331, 80.3481348869944, None, 75.8614455370149, 97.6027498600191, 94.3804911450218, None, None, None, None, None, None, None, None, 93.5722595530292, None, 105.474222756014]"
C[C@@H]1COC1=O,"[None, None, None, None, None, None, 100.352494297997, None, None, None, 100.078272865011, None]"
C[C@H](C#N)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 102.251964041016, None, None, None, 110.919118349035, 111.241657975005, 111.520899480014, None, None]"
Cc1cccc(N)n1,"[99.5543028499787, None, None, None, None, None, None, None, 90.9178964830249, None, None, 113.036333715004, 110.092688996017, 112.465928034018, 96.6790566120327, None]"
CC(O)(O)C(=O)O,"[None, 84.5279723359996, None, 88.517047048987, None, None, 102.933438815008, None, None, None, None, None]"
N#CCCCCCCO,"[None, None, 83.902973372008, 90.6819530990143, 87.8104719149874, 88.0432777540417, 86.5152933390115, 95.4246661209894, None, None, 95.9856591669998, None, 93.6977613529977, None, 94.2637744710311, None, 94.6716553210001, None, 93.6808186100048, None, 103.159342055008]"
C=C[C@H](CO)CCC,"[None, None, None, None, None, 89.2443299799699, 89.1345159049975, 109.590054287002, None, 106.490159827017, None, 93.3356886600201, None, 103.904822747017, 97.619692603012, None, 96.8924096719934, None, 100.083292936999, None, None]"
CC/C(C)=C/CCO,"[76.0672684889946, 95.7848562870074, 97.8644211130362, None, 101.489540606015, 72.7552759870098, 97.7401743309932, 99.7576157660361, None, None, 85.4447629850391, None, 87.0053778680226, None, None, 106.34771528402, 84.6848495860315, None, 93.7153316050247, None, 105.390764059046]"
COC(=O)C1=C(O)CCC1,"[None, None, None, 122.876929852985, None, 125.42022383002, None, None, None, None, None, None, None, 90.8419678940383, 84.3441121990357, None, 95.5169099440062, None, 88.2428256160373, None]"
COC(=O)[C@H](N)CC(=O)O,"[None, 100.314216248986, None, None, None, None, 94.1909834269652, None, None, 98.6142943679977, None, None, None, 102.887003148982, None, 95.3506200590337, None, 111.980236067996]"
C=COC(=O)NCC(=O)O,"[None, 108.417867475001, 79.3070974560188, None, 104.099350536989, None, None, None, None, 113.382718683022, None, 112.019769135038, None, 81.6075454499893, None, None]"
Cn1cnc2c1CCCC2,"[77.1083059200414, None, None, None, None, None, None, None, None, None, None, 93.1442984150396, None, None, 115.026164754046, 84.9082427900382, None, 97.6918561380438, None, 97.5218011990451, None, 88.3074590430167, None]"
C=C[C@](C)(O)COC,"[None, None, None, None, None, 88.7228700010024, 84.5204422279829, 109.627077318016, None, 108.125448281026, 101.574881830014, None, None, 105.801154945009, 96.965828225022, None, 95.7434406930407, None, None]"
CCC[C@H](O)[C@H](C)CC,"[88.1079111810212, 87.0198105749861, None, None, None, None, None, 87.3793732320057, 100.042504851995, None, None, 95.862667403025, None, 97.046776885996, None, None, 102.740793551995, None, 98.6908504660185, None, None, 95.4340787560013, None, 99.1332443110073, None, None]"
CC/C=C(\C)COC(C)=O,"[74.3742492070243, 99.2838464709838, None, 99.8492320799831, 96.2002672449931, 80.2295356860084, 100.319863830008, 94.33656551499, None, 100.462308373005, None, None, 82.2469771210157, None, 106.406073621015, 88.0702606410092, None, None, None, None, 97.2745626530273, None, None]"
CNc1ccncc1N,"[72.1114517529945, 104.662853618993, None, None, None, None, None, None, None, 91.8786127620249, None, None, 86.352140999031, 111.921250222038, 106.138754787048, 105.629844988013, 83.9952171950248, None]"
CCN(CC)OC(C)=O,"[86.2611521939754, 72.8418722289695, None, None, 58.4430507149756, 65.474916569021, 92.1942497889771, None, 100.408970107997, None, None, 93.4065971770194, None, None, None, None, None, None, 97.4483826460165, None, None]"
O=C1C=CC=CC1,"[None, None, None, None, None, None, None, 112.670495968072, 108.49944364508, 111.15945429607, 108.80629554609, 68.2378386960723, None]"
C=C1CCCC(C)(C)[C@@H]1C,"[None, None, None, None, None, 85.5909725820266, None, None, None, None, 110.095199032011, None, 84.9847988880233, None, 96.8597792040044, None, 96.8491115510314, None, None, None, None, None, None, None, None, 99.295769142025, None, None]"
CCCCC#CC=O,"[89.7670449770056, None, 76.8434971219966, 126.961385933982, None, 115.447850802015, None, 100.245190259018, None, None, 97.432067412022, None, 98.9349514670086, None, 85.3907972110326, None, 86.5360011360305]"
CCCCCC#CC=O,"[89.3290436950057, 88.020687429956, None, 76.7054451419885, 126.970171059995, None, 115.595315416964, None, 100.47423104401, None, None, 97.0850549350064, None, 97.6090249500033, None, None, None, 85.3418515090135, None, 86.5479238070004]"
NC1=NCCCO1,"[108.73915208301, None, None, None, None, None, None, 102.816722141017, None, 86.3057053330056, None, 98.9487566650094, None, 95.0010975460244, None]"
COc1cccnc1C=O,"[None, 100.715194500008, None, None, None, None, None, 91.5510530639958, None, None, 97.1992615730391, None, None, 110.449114108009, 111.798258457991, 107.747687863016, 90.9637046400163]"
COc1cnccc1C=O,"[69.586983046019, 102.496692551005, None, None, None, None, None, 98.1549577798733, None, None, 97.4590502989895, None, None, 104.174651617013, 107.59081061302, 113.948731801019, 90.9775098380171]"
O=Cc1ncccc1O,"[None, 99.6954923750146, None, None, None, None, None, 121.653287303007, None, None, 107.717567431021, 111.862264376008, 113.473707488006, None]"
O=Cc1ccncc1O,"[None, 103.291746454031, None, None, None, None, None, 119.656553665019, None, None, 112.415727314037, 108.106623011038, 107.379967589017, 95.3211271360368]"
COC(OC)(OC)OC,"[92.6950019709612, 96.0640977920158, None, None, None, None, None, None, 96.8710743660472, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)OCC[C@H](C)O,"[98.4009413080014, None, 104.22610735499, 96.8509940779909, 92.9623208049997, None, None, None, 97.2858578149988, None, None, 100.269035600993, None, 102.446491831025, None, None, 101.429927251023, None, None, 108.249695062997]"
NC(=O)NCCNC(N)=O,"[99.3447148440084, None, 97.1741612129954, None, 81.6069179409909, None, None, None, None, 108.409082349023, None, 103.988281443984, 90.3820037970225, None, None, None, None, None, None]"
CC(=O)OCCN,"[94.2763246510351, None, 100.831911174035, 94.6076494029833, 81.9865608860311, 87.9309536430399, 97.2287544960359, None, None, 96.4801362590355, None, 90.165513192034, None, 99.5091222020214, None]"
Nc1ncnc2c1CNC2,"[109.902553768998, None, None, None, None, None, None, None, None, None, None, 100.818105975998, None, 106.643272022987, 78.5948747409979, None, 90.8915411049845, 77.5011265540128, None]"
N#CC1=CCCCC1,"[None, None, None, None, None, None, None, None, 109.374191190976, 80.3192694730316, None, 97.592082207046, None, 97.5720019190254, None, 85.1655214800307, None]"
C=C(C)C(C)(OC)OC,"[None, 101.051539323979, 93.4141272850361, 77.0424174750295, 77.6291383900106, None, None, None, 111.00194953704, None, 87.86820274302, None, None, 100.569612412019, None, None, None, None, None, None, None, None]"
C=C[C@@H]1CNC(=O)O1,"[None, None, None, None, None, None, None, None, 109.923261566017, None, 107.875699699014, None, 92.2808460310081, None, 105.838805485021]"
CNCC(=O)N(C)C,"[83.1060369420226, 79.68360285596, 76.0415406199882, None, 90.5250758489823, 88.7467153429778, None, 92.1766795369858, None, None, 93.8979367239917, 76.5987686120081, None, 89.8486211470137, None, None, None, None, None]"
CN(C)C(=O)CN,"[None, None, None, None, 78.4775305580088, 85.3437340360088, 91.1852153170277, None, None, None, None, None, 79.3692208470047, None, 100.958667992036, None]"
CN1CCCC(=O)CC1,"[82.401971843981, None, None, None, None, None, None, None, None, None, None, None, 90.4504022780281, None, 96.0101320180094, None, 89.3692042710113, None, 91.3565252740233, None, 90.4629524580321, None]"
CCCCOC(C)C,"[89.0159167040472, 88.337579475012, 84.8567870520254, 85.7855003719992, 86.6119297250172, 85.4240551879844, None, 100.252720367034, None, None, 96.8710743660472, None, 98.5170304730293, None, 92.6680190840294, None, 93.0420144480482, None, None, None, None, None, None]"
CC(C)CCCC=O,"[86.9125065360787, None, 85.72525950808, 87.7684288120936, 81.1707991860932, 84.3930579010905, None, None, None, None, 94.52921077811, None, None, None, 97.2714251081065, None, 96.9846534951172, None, 88.6481964300125, None, 88.4266857531081]"
CN(C)CCCCCCO,"[78.7348092479656, None, 78.9694976140151, 79.5681412000018, 87.0951116549744, 86.4142643899812, 87.2237509999349, 85.5602246409972, 94.2700495609796, 91.5510530639958, None, None, None, None, None, 87.1120543980029, None, 96.5730075910151, None, 88.7492253790072, None, 88.5226946300084, None, 91.6552195580182, None, 86.6445601930061, None, 102.368053206009]"
O=COc1ccccc1,"[None, 80.2176130150386, 106.060316161996, None, None, None, None, None, None, None, 111.460031107061, 111.394142662013, 111.818966255046, None, None]"
CCCCCCN=C(N)N,"[89.0956103470244, 87.2287710719936, 87.5387605179957, 88.5898380930172, 77.5312469859724, 82.5092758829955, None, 98.146800163001, None, 99.9257881780038, None, None, 96.965828225022, None, 97.125215511012, None, 97.1559634520414, None, 98.572878774031, None, 86.5334911000012, None, 97.0411293050459, None, None, None]"
CC(C)(C)NCCCCN,"[80.7321703949879, None, None, 82.1716760409918, 82.8412281440135, 80.5050121370263, 89.0523122260267, 81.2071947079656, 87.8023142980437, 100.304803614046, None, None, None, None, None, None, None, None, 95.5501679210293, 90.2433243080159, None, 96.651446216031, None, 96.6865867200493, None, 91.8146068440438, None, 97.6912286290454, None]"
CCCC(C=O)CCC,"[None, None, 76.8962078779706, 81.9771482509479, None, None, None, None, None, None, None, None, None, None, None, 83.8038269500087, 87.2714416839929, None, None, None, None, None, None, None]"
C1=CC=CCCC=C1,"[None, None, None, None, None, None, None, None, 103.012504949022, None, 96.3941675260385, 104.025304475033, 78.1286355540336, None, None, None, None, None]"
O=C(O)CC1=CCCCC1,"[None, 110.974966650001, 81.790778078026, 95.4390988280243, None, None, None, None, None, None, None, 81.4324704390033, None, 107.906447640008, 83.0966243070107, None, 97.1672586140129, None, 97.4057120340172, None, 85.137283574995, None]"
COC1COC1,"[84.0504379869568, 88.3940552849765, None, None, None, None, 95.4397263370227, None, None, 96.2052873169447, None, None, None, None]"
CC(C)CN=C=O,"[None, None, 81.0478074220827, 94.0849344060903, None, None, None, None, None, None, None, None, None, 91.3715854900923, None]"
CC[C@H](C)OC#N,"[91.4249237550289, None, None, None, None, None, 100.646168510004, None, None, 97.721349061005, None, None, 101.845338209009, None, None]"
CCCCCCOC(C)C,"[None, 87.6360244129998, 87.5425255720219, 88.4724939099925, 84.7733283549865, 85.8256609480048, 86.4475223670399, 85.4202901339938, None, None, None, None, 97.0417568140443, None, 97.0122638910475, None, 97.0310891610713, None, None, None, 92.6975120070262, None, 93.0156590700434, None, None, None, None, None, None]"
CCOC[C@H](O)CO,"[88.038257681983, 86.8246552760152, 88.527087193033, None, None, None, None, 101.340193464035, None, None, 94.1244674730618, None, 95.6706496490461, None, None, 105.84508057504, 94.2355365660311, None, 107.417618129029]"
NC(=O)C1=CNCCC1,"[95.1052640400111, None, 103.87281978799, None, None, None, None, None, None, 105.848845628995, None, 105.137250423008, 86.522195937994, 88.661374119015, None, 98.3871361100006, None, 83.7046805280093, None]"
Cc1cccc(CCO)c1,"[102.672395071025, None, None, None, None, 103.045135417011, 77.0957557400018, 97.0097538549825, None, None, 89.7601423780231, None, None, 111.244795519998, 110.762241099039, 111.214675088038, 90.4246744090218, None, 93.7222342039716, None, 105.476732792007, 110.851974886026]"
NC(N)=NCCO,"[99.8178566300266, None, None, 86.0371314810416, 78.7492419550005, 99.1244591850295, 98.4486319920236, None, None, None, 88.1731721170348, None, 93.5408841030371, None, 103.690214669023]"
Nc1cccc(CO)c1,"[106.245431317028, None, None, None, None, 98.6852028850327, 84.7193625810157, None, None, 93.1003727850435, None, 112.007218955034, 110.635484281038, 112.176018876036, 83.5339980800122, None, 102.65231478304, 112.135858300031]"
CC(C)C1OCCCCO1,"[88.5459124630211, None, 88.7598930319802, None, None, None, None, None, None, None, None, None, None, 96.2881185050209, None, None, None, 94.3924138159917, None, None, None, None, None, None, None, None]"
O=C(O)C1=CCCCO1,"[None, 110.358752811987, 104.874324151994, None, None, None, None, None, None, 111.872932029017, 112.324111000019, 79.3146275639998, None, 99.054805686027, None, 94.6289847090008, None]"
C=COC/C=C/C,"[None, 101.579274393003, 52.7910771520132, 99.3465973710037, None, 102.084419137976, 115.701991947016, None, 108.338801341022, 82.9127641700112, None, 108.623690427016, 106.508985097005, 87.1641376450141, None, None]"
O=C(CC(=O)NO)NO,"[None, None, None, None, 82.5889695260083, None, None, None, None, None, 86.2059314020078, None, None, None]"
CC1(C(=O)O)CCNCC1,"[79.6767002569774, 91.7618960879986, None, 111.914347622984, None, None, None, None, None, None, 100.861404096996, None, None, 111.460031107025, None, None, None, None, 101.863535969998, None, None, None, None]"
OCc1ccc(CO)o1,"[79.2594067720322, 106.652057149036, None, None, None, None, None, None, None, 103.719707592056, 79.8699730290602, None, 118.420988444071, None, None, None, None]"
CCOC(=O)/C=C/N1CC1,"[None, 94.830415097956, None, None, 108.349468993995, None, 93.661993339981, None, None, None, 101.443104940025, None, None, 95.5564430110134, None, None, 104.083035302995, 100.059447594987, None, None, None]"
CC(C)C[C@@H]1OC[C@H](C)O1,"[86.7863772270048, None, 88.248473197023, None, None, None, None, None, None, None, None, None, None, 94.0077507990355, None, None, None, 99.2681587460234, None, None, 93.8345583150447, None, None, 102.199253285042, None, None]"
C=C1C=CCCC1,"[None, None, None, None, None, None, None, 110.851347377028, None, 109.275044769013, 108.169373911022, 80.3945705530198, None, 97.7163289890177, None, 87.0637362050179, None]"
C=CO[C@H](C)CC,"[None, 101.515268474986, None, None, None, 91.1230919259706, 114.229228323989, None, 106.602483938019, None, 101.767527092991, None, None, 98.4335717759903, None, 100.226992497992, None, None]"
CC(C)CC(=O)C(C)C,"[88.3614248170232, None, 80.8325718350197, 83.200163291999, None, 80.6267488830043, 79.0065206450287, None, None, None, None, 94.6904805910239, None, None, None, 89.9552976770297, None, 85.7974230430404, None, None, None, None, None, None]"
C(C[C@@H]1CO1)[C@@H]1CO1,"[84.6421789740322, None, None, None, None, None, None, None, None, 95.7603834360336, None, None, None, None, 103.044507908049, None, None, None, None]"
CO/C1=N/CCCCCC1,"[77.5350120400342, 102.135874876024, None, None, None, None, None, None, None, None, 97.1967515370097, None, None, 90.728388765004, None, 96.5930878790357, None, 94.2424391650137, None, 95.0952238960364, None, 96.3728322200211, None, 96.532219506011, None]"
CN1CCCCCCC1=O,"[91.0390057200045, None, None, None, None, None, None, None, None, None, 91.235416037008, None, None, 94.7714292519979, None, 96.5353570510388, None, 94.5229356880189, None, 95.0186677980157, None, 97.4364599750109, None, 99.8366819000148, None]"
C=CC(=O)C=C,"[None, None, None, None, None, 108.12984084405, None, None, None, None, None]"
N[C@@H]1CCCNC1=O,"[None, None, None, None, None, None, None, None, 98.9142436700252, None, None, 99.9797539520459, None, 99.3522449520251, None, 90.1617481380435, None, 111.17137696704]"
C=C(C)CCCCCO,"[None, 98.5659761749771, 96.8673093119854, 76.4462839250007, 86.653972828018, 88.4649638020115, 86.0873322009862, 95.358150166979, 110.985006794011, None, 88.5120269769996, None, None, 86.3615536340073, None, 96.6884692470089, None, 93.2170894589985, None, 97.7671572179964, None, 93.7184691500168, None, 103.943728305025]"
C=CN1C=NCC1,"[None, 93.5892022960221, None, None, None, None, None, None, None, 107.621558554014, 110.481117067035, 83.1857305850354, None, None, None]"
COc1ncnc(OC)n1,"[94.6252196549747, 109.636489952992, None, None, None, None, None, None, None, None, None, None, None, 106.257353987998, None, None, None]"
O=C1C=CC=CCC1,"[None, None, None, None, None, None, None, None, 109.695475799021, 103.946865850017, 107.615910973028, 106.720455630006, 77.0951282310034, None, 89.944630024021, None]"
CCc1cc(N)n[nH]1,"[None, 108.395904659985, None, None, 109.947106907957, None, None, None, 99.6810596680153, None, None, None, None, 118.467424110025, 90.3976915220185, None, 90.6304973610015]"
C#CCOCCC#N,"[None, 119.617020598012, 74.1947816330137, 87.9378562420225, 81.5786800360265, None, None, 133.35005506301, 83.4649720900438, None, 96.33706420704, None, 93.1223356000237, None]"
c1ccc2c(c1)CNCN2,"[None, None, None, None, None, None, None, None, None, None, None, 111.909327550996, 110.868917629019, 111.621928429008, 110.466056851002, 80.6562418060012, None, 96.8164810830067, 88.5107719590028, None, 87.7634087399992]"
CNCc1ccccc1N,"[84.7626607019777, 75.0983945929795, 97.8995616169831, None, None, None, None, None, 109.160210622017, None, 92.2237427120096, None, None, 94.9465042629839, 83.4386167120033, None, 110.480489558001, 112.06934234602, 110.690705073005, 111.589297960984, 94.8442202959924, None]"
CCC1(CC)CC=CO1,"[None, 83.5729036379853, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 81.263043009003, None, 116.569209385002, 113.370168503018]"
C=CCC(O)(CC)CC,"[None, 100.834421209993, 71.8830384770362, 97.7659021999995, 82.9648474169867, None, None, None, 110.151674842047, None, 105.129720315027, 85.9881857790225, None, 104.917622273028, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)C(=O)O,"[None, None, 95.2596312540137, None, None, 110.606618867004, 101.552291506035, None, None, None, 93.6463056150206, None, 104.430675289044, None]"
N#CC1(O)CCCCCC1,"[None, None, 83.5283504989908, None, None, None, None, None, None, None, 105.742796608013, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1cccc2cccc1-2,"[61.2837839580087, None, None, None, None, None, None, None, None, None, None, 93.712821569031, None, None, 113.060806566014, 114.04348566003, 110.663094677004, 116.766247211004, 113.816954911031, 116.687181077025]"
Cc1ccc(C(=O)O)o1,"[110.937943618988, None, None, None, 112.403804642996, None, 108.279815495028, None, None, 86.5554539150171, None, None, 118.726585327048, 119.537954464033, 111.13937400805]"
COCc1ccc(C=O)o1,"[85.031234554013, 67.9560871549989, 106.094829156981, None, None, None, 106.86227266404, None, None, None, 96.123711147008, None, None, 79.3936936980499, None, 119.269380612034, 119.063557660018, None]"
C=COC(=O)c1ccco1,"[None, 107.043622765011, 77.5914878499986, None, 114.084901253997, None, None, None, None, None, 113.292357387036, None, 111.903679970046, 119.456378294025, 118.912955500042, 117.884468249034]"
Cc1coc2c1CCCC2,"[109.876825900027, None, None, None, None, None, None, None, None, None, None, 89.7180992750222, None, None, 117.693078004018, 87.6385344490292, None, 97.574511955019, None, 97.6893461020145, None, 84.0761658560345, None]"
CC1=CO[C@](C)(C=O)CC1,"[103.928040579958, None, None, None, None, None, None, None, None, None, 87.6171991430117, None, None, 109.969697232007, 100.964943081984, None, None, 89.0673724419887, 99.2098004089924, None, 85.6204655049878, None]"
CN(C)/N=C(\N)N(C)N,"[64.2217810960103, None, 66.0403021779847, None, 107.438325926013, 83.5277229899924, 67.7038285369937, 56.2568093590022, 93.7812200500367, None, None, None, None, None, 85.4755109260328, None, 91.9532863330504, None, None, 78.1512258780122, None]"
O=CCCC(=O)C(=O)O,"[None, 84.9358531860042, 75.8043422180163, None, None, 84.0767933650329, None, None, 90.3838863240177, 91.9997219990045, None, None, None, None]"
COC(=O)CCCCCN,"[92.7194748220064, 101.355253679997, None, 94.3058175739963, 85.459823201001, 88.1926248960213, 88.1675245359777, 80.7315428860251, 86.8422255280065, 98.233396405032, None, None, 92.4214080470099, None, 95.5250675610213, None, 94.4124941040124, None, 94.3196227720328, None, 91.3038145180137, None, 98.3300327910377, None]"
CC(C)(C)OCCCCO,"[85.8200133669834, None, None, 85.3682068869827, 88.6519614839674, 86.8346954199898, 92.5851878959888, 88.8220164230017, 98.7667790550051, 100.275938200012, None, None, None, None, None, None, None, None, 92.9391029720227, None, 96.6903517740041, None, 97.4979558569983, None, 92.150951668015, None, 105.860768300001]"
CC(C)(C)O[C@@H]1CCCO1,"[84.7080674190442, None, None, 84.6942622210077, None, None, None, None, None, None, 100.097098135035, None, None, None, None, None, None, None, None, None, 98.0758916460373, None, 96.7681628900217, None, 93.177556392027, None]"
CC(C)O[C@@H]1CCCCO1,"[87.4797746720376, None, 90.5420185920108, None, None, None, None, None, None, None, None, None, None, 93.8753464000487, None, None, None, None, 99.777696054021, None, 98.1053845690342, None, 98.5138929280372, None, 95.8570198220393, None]"
CNc1ncc(N)c(N)n1,"[83.7467236310102, 107.307804054021, None, None, None, None, None, 109.921379039022, None, None, 90.6712854460412, None, None, 97.7426843670582, 104.839811157046, 80.1517245700622, None, 86.5353736270321, None]"
CC(=O)O[C@H](C)C(N)=O,"[95.9367134650164, None, 99.5348500709921, None, None, None, 104.651558457022, None, 97.2456972390288, None, None, None, 101.987155243043, None, None, 115.946092948042, None]"
CC(=O)O[C@H](C)C#N,"[96.7531026739527, None, 101.552291505964, None, None, None, None, 97.3423336249989, None, None, None, 103.223347972989, None, None]"
C[C@H](CN)CCN,"[None, None, 87.4778921450067, None, 81.2172348520116, 86.7819846640159, 99.209800409028, None, None, None, 91.6765548640357, None, 100.084547955031, None, 96.4487608090077, None, 91.1651350290071, None, 100.142906292026, None]"
COCCN1CCCCC1,"[83.5208203910098, 83.8170046390111, 77.2601630979791, None, None, None, None, None, None, None, 95.2640238170383, None, None, 92.3730898540249, None, 89.0498021899973, None, 90.7239962019081, None, 98.5597010849929, None, 97.7100538989979, None, None, None, None, None]"
Cn1cc(N)c(N)nc1=O,"[78.375246591053, None, None, None, None, None, None, None, None, None, 93.1926166080247, None, None, 110.349967686045, None, None, None, None]"
C#CCOC(=O)CC,"[None, 120.337400929977, 80.850142087011, 101.412356998996, None, 94.3265253709797, 86.7964173710151, 132.022873528008, 86.0634868590108, None, 91.8177443890002, None, 100.627970749014, None, None]"
CN(N)C(=N)N,"[58.5120767050153, None, 78.2729626239902, None, 101.526563637029, 89.5417692460394, None, None, 78.0169389520302, None, 97.6165550580199, 101.301915415025, None]"
CN(C)CCCCCCN,"[78.8082278010299, None, 78.9745176860381, 79.5907315240518, 86.9639622739845, 87.5017374870535, 87.1321346859522, 80.9988617200279, 85.9586928560256, 91.5899586220403, None, None, None, None, None, 91.0327306300204, None, 96.5359845600372, None, 97.3009180310678, None, 92.6077782200388, None, 95.7848562870431, None, 89.9590627310559, None, 98.3532506240504, None]"
CCC1(O)CCCCC1,"[89.4231700450178, 83.5120352649963, 97.1804363030152, None, None, None, None, None, None, 98.8376875720045, None, None, 96.8867620910076, None, 103.82261906801, None, None, None, None, 98.1819406670192, None, None, None, None, None]"
C=CC1(O)CCCCC1,"[None, 94.4664598779831, 83.1499625719831, None, None, None, None, None, None, 108.386492025009, None, 107.218070266998, 109.088047087021, None, None, None, None, 97.9836478230205, None, None, None, None, None]"
CCCCC#CCCCC,"[89.7042940770214, 89.1451835580062, 78.0232140419787, 124.184031100003, None, None, None, None, None, 100.018032001021, None, None, 97.5042309470181, None, 98.6657501060105, None, 88.0991260550077, None, None, None, None, None, None, None, None, None, None]"
CCCC#CCCC,"[90.8112199529732, 77.5036365899708, 124.476450293978, None, None, None, None, 100.551414650994, None, None, 98.4505145190189, None, 88.1392866310133, None, None, None, None, None, None, None, None]"
C[C@H](O)C(=O)C(=O)O,"[None, None, None, None, 82.992457813024, None, None, 100.773552837004, None, None, None, 109.192213581008, None]"
C[C@@H]1CC(=O)C(=O)O1,"[None, None, None, None, None, None, None, None, 101.967074955022, None, None, None, 88.7241250190349, None]"
C#Cc1ccccn1,"[None, 131.956985082996, None, None, None, None, None, None, 131.865368769013, 112.925264622035, 110.760358572008, 112.585782253001, 106.072866342]"
CC1(C)CC=CC1,"[84.6986547839966, None, None, None, None, None, None, 101.075384666026, None, None, None, None, None, None, None, 112.002198883011, None, None, None]"
C/C=C/C(=O)N(CC)CC,"[103.554045215975, None, 97.0241865619817, None, 90.2960350639898, 89.2587626869691, 81.7757178620284, None, None, 85.1692865340212, None, None, 108.360764156002, 106.953261469025, 90.8582831279971, None, 100.420265270004, None, None, None, None, None, None, None]"
Cc1ccn(O)c(=O)c1,"[103.365165007024, None, None, None, 65.4372660290091, None, None, None, None, 91.1356421060102, None, None, 115.261480629022, 114.347200016012, 87.1553525190363, 114.703625128004]"
Oc1ccc2[nH]ccc2c1,"[111.708524671004, None, None, None, None, None, None, None, None, None, None, 84.047300442036, 112.303403203036, 111.923132749033, 94.1922384450334, 117.174128061044, 118.11852910605, 112.410079733016]"
Cc1ccc(C(O)O)cc1,"[102.925281197993, None, None, None, 100.692604175994, 89.564359570018, None, None, None, None, 89.6716636089968, None, None, 110.976849177032, None, 84.3999605000374, None, None, None, None]"
COC(=O)CN(C)C,"[None, 98.5245605810103, None, 84.6409239560354, 75.1448302590406, 82.0009935929947, None, None, None, None, 79.0052656270318, None, 92.4452533890567, None, None, None, None, None]"
N[C@H](CC(=O)NO)C(=O)O,"[None, None, 91.2517312708955, None, 85.2828656629841, 77.4597109599746, None, None, 112.281440387949, 99.6026210429993, None, None, 92.6159358370182, None, 86.3414733460223, 81.3640719580333, None]"
CCC1(CC)COC1=O,"[None, 84.4714965259638, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.257740438986, None]"
CCC[C@H](C)C(C)(C)O,"[88.7379302170357, 85.7572624669992, None, None, None, 83.4612070360176, None, 95.043768157988, 100.185576904026, None, None, 96.6520737250295, None, 95.4171360130084, None, None, 98.4636922080213, None, None, None, None, None, None, None, None, 103.884114950033]"
C=C(C)c1ccc(N)cc1,"[None, 92.8217587889979, 111.654558896997, None, None, None, 106.309437235009, None, None, None, 109.481495230026, None, 88.121716379022, None, None, 109.414979276016, 111.672756658023, 91.3446026030177, None, None, None]"
N[C@H](CCCC=O)C(=O)O,"[None, None, 91.1368971239001, 83.923053659993, 87.2457138150222, None, None, None, 113.34255810698, 101.077267192986, None, None, 97.041756813973, None, 94.9069711960124, None, 86.6282449590117, None, 90.6951307880167, None]"
NCCN(CCN)CCO,"[85.8187583490222, 73.8603193360021, 75.9154113109856, None, None, None, 77.003511916985, 81.16138655101, 95.7591284180011, 97.0988601330072, None, 88.2917713180207, None, 87.4051011010121, None, None, None, None, None, None, None, 95.9950718020117, None, 91.9445012070012, None, 104.325881286024]"
Cc1[nH]nc2c1CCCC2,"[110.833149616002, None, None, None, None, None, None, None, None, None, None, 88.1719170990023, None, None, 102.681807706001, 87.6165716340133, None, 97.4628153530157, None, 97.4458726099871, None, 88.3187542049882, None]"
C=CCCC(=O)OCC,"[None, 99.3434598260473, 71.5749315580293, 93.5684944990031, None, 101.557311578022, 94.2060436429986, 90.1153124720181, 108.428535128045, None, 105.912851547048, 84.4984794130383, None, 92.617190855015, None, 96.1532040700405, None, 101.451890066039, None, None]"
O=C1CN=CN1,"[None, None, None, None, None, None, 77.7333048840329, None, 109.343443250018, 104.852988846048]"
O=c1ccoc(CO)c1O,"[None, None, None, None, None, 110.710157851992, 77.9824259570104, None, 119.340916638031, None, 115.906559880999, 111.640753698997, 75.8049697270148, None, 110.012367844042, None]"
CCCCCCCOCC,"[89.125730778984, 87.4132587179915, 87.8092168969192, 87.297797061962, 88.4762589639829, 85.4303302779685, 85.5803049290179, 86.8114775869771, 87.2777167740127, 100.094588099041, None, None, 96.9564155900101, None, 97.2337745679876, None, 96.8993122710473, None, 96.9193925589966, None, 98.1543302710176, None, 93.4097347220115, None, 93.4982134910022, None, 101.210926610041, None, None]"
CCCCC#CC#N,"[89.6333855599864, 89.8831341419979, 77.3442493040165, None, None, None, None, 100.153573945035, None, None, 97.1471783260279, None, 98.5910765350207, None, 86.1055299620473, None]"
Cc1ncccc1CCO,"[99.5599504310001, None, None, None, None, None, None, 76.2197531760376, 96.0051119460221, None, 90.8796184340502, None, None, 106.039608365049, 112.388116918036, 110.170500112035, 89.1834616070166, None, 94.1219574370325, None, None]"
COC(=O)CCC(=O)CN,"[94.7287586400343, 102.809192032965, None, 95.8595298580329, 81.9482828369851, None, None, None, 82.9460221470342, 98.4737323519959, None, None, 94.7155809511389, None, 92.2224876940128, None, 74.3309510860267, None, 103.533337418991, None]"
Cc1noc(C)c1CO,"[110.278431660012, None, None, None, 112.119543066001, None, None, None, None, 93.5571993370316, None, None, 89.7413171080706, None, None, None, None, 104.101233064056]"
CC(C)(C)C(O)O,"[88.2378055439786, None, None, 85.9166497529891, 101.650182910002, None, 99.5323400350341, None, None, None, None, None, None, None, None, 94.5110130170133, None, None]"
OCC[C@@H]1CCCN1,"[98.1398975639827, 89.5461618089926, None, None, None, None, None, None, 108.351351521026, 90.3305480590097, None, 99.3277721010155, None, None, 99.7099250820138, None, 95.730890513001, None, 93.2057942970271, None, 90.8156125159978]"
C[C@@H]1CCCCC(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.400434328026, None, None, None, 97.8650486220346, None, 97.1842013570057, None, 96.6621138690398, None, 94.8900284530195, None, 106.129342152036]"
O=NC(=O)c1cccnc1,"[None, 28.0019616159636, None, None, None, None, None, None, None, None, 109.295125056998, 113.040726277993, 106.603738956015, 105.169880890997]"
Cc1c[nH]c(C(C)C)c1,"[None, None, None, None, 106.324497450971, None, None, None, None, 89.5900874389887, None, None, None, None, 83.1167045950314, None, None, None, None, None, None, None]"
CO/C=C/C#CC(C)(C)O,"[None, 104.115038262021, None, None, None, 108.537721694019, 70.8068605420067, None, 80.5420351680042, 98.085931790012, None, None, 109.495300428027, 100.866424169019, None, None, None, None, None, None, 105.555798926022]"
Cc1cnccc1N,"[105.451632431892, None, None, None, None, None, 108.476225812032, None, 90.2144588940175, None, None, 105.585919358017, 105.924146709019, 112.769014881002, 96.7819680880225, None]"
Cc1cccc(C)c1N=O,"[102.998699751021, None, None, None, None, None, None, None, None, None, 89.3008057900057, None, None, 111.294368731015, 110.760986080971, None, None, None, None]"
C=C(C)C[C@H](C)CCC,"[None, 97.7872375059814, 96.6501911979985, None, None, None, 87.2074357659761, 88.3388344930089, 110.355615266995, None, 88.461198748021, None, None, 85.745967304992, None, None, None, None, None, 97.1490608530231, None, 96.25799807299, None, 100.260877984014, None, None]"
NCCCC(=O)C(=O)O,"[90.7101910040143, 85.243960105011, 85.264040392996, None, None, 86.1105500340346, None, None, 102.514262802996, None, 91.2517312710025, None, 100.210677263998, None, 89.7331594910198, None, None]"
NC(N)=Nc1ccccc1,"[99.5643429940246, None, None, 100.367554513994, None, None, None, None, None, None, 94.1872183730104, None, None, None, 110.14790978802, 110.423386239038, 111.600593123027, None, None]"
Cc1ccc(CCN)nc1,"[104.309566051993, None, None, None, 98.5452683779937, 71.8911960940156, 87.0110254490083, None, None, None, 89.7632799230151, None, None, 110.15041982405, 111.63134106402, 87.7245031820618, None, 90.2665421410286, None, 97.8794813290338, None, 105.302912799054]"
O=C1CN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 112.193589127992, None, None, 75.7811243850393, None, 94.3265253710154, None, None, 96.3263965540313, None]"
C=C(C)C[C@H](C)O,"[None, 98.6387672190073, 99.1338718200057, None, None, None, 110.493667247003, None, 88.3582872720311, None, None, 88.6387837950006, None, None, 101.468205299998, None, None, 105.865788372024]"
C#C/C=C/C,"[None, 138.092140575987, None, 104.053542379998, 127.352951549992, 100.470465989984, None, 82.9642199079883, None, None]"
Cc1ncnc2nc[nH]c12,"[99.7557332390051, None, None, None, None, None, None, None, None, None, None, 91.6307467070087, None, None, 107.348592139025, 114.266878864037, 102.640392112034]"
C[C@@H]1CC=NN1C=O,"[None, None, None, None, None, 88.8860223410185, None, None, 102.112029534013, None, None, None, 80.989449085016, None, 111.828378890022, 95.3719553650155]"
CO[C@@H]1CCC[C@H](CO)O1,"[84.3478772529905, None, None, None, None, None, None, 97.8719512210172, None, None, 96.2805883970399, None, None, None, 100.191851994045, None, 97.4402250290371, None, 99.0786510280381, None, None, 94.2462042190398, None, 104.34156901102]"
Cc1ccc2cc[nH]c2c1,"[102.612154206999, None, None, None, None, None, None, None, None, None, None, 88.8860223410185, None, None, 111.305036384024, 111.266130826015, 118.046365571018, 117.236878961029, 93.4247949380092, 112.024789207026]"
CC(=O)/C=C/CC(C)C,"[None, None, 96.412992795991, None, 100.355631842989, 70.0852251920452, 88.4229206990463, None, 94.693618136016, None, None, None, 104.835418594021, 80.7120901070385, None, 95.4171360130441, None, None, None, None, None, None]"
CC(C)=NO[C@H](C)C(=O)O,"[None, None, None, 55.4084171909326, None, None, None, None, 111.898032388989, 88.3055765159858, None, None, None, None, None, None, 101.771919656016, None, None, 112.489145866995]"
Cc1conc1C,"[None, None, None, None, None, 110.069471163004, None, 90.8626756910217, None, None, 116.903044173015, 92.5952280400348, None, None]"
CN(C)C(CN)CN,"[77.4214329109643, None, 78.7517519910298, 72.8236744680155, None, None, None, 89.8548962369978, None, None, None, None, None, 93.3607890200281, None, None, None, None, None, None, None, None]"
C[C@]1(C#N)CCCO1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7979051589901, None, 96.8271487360155, None, 93.6607383220199, None]"
CCCCCCCN(C)C,"[89.13577092303, 87.9874294530043, 87.5826861479561, 88.0470428079965, 87.376235686978, 80.0550881840565, 79.4332267650571, 79.2750944970283, None, 100.59973284405, None, None, 97.0323441790324, None, 97.7778248710408, None, 97.0856824440405, None, 97.6799334670383, None, 97.0059888010276, None, 91.4644568220361, None, 92.0254498680465, None, None, None, None, None]"
NC(N)=NCCN=C(N)N,"[99.0246852540317, None, None, 85.3142411130119, 69.2544032759669, None, None, None, None, 97.6573431430239, None, None, None, 89.6101677270093, None, None, None, None, None, None, None]"
C/C(CN)=N\O,"[None, 91.0446533009903, 75.1027871560041, None, 64.2449989289874, 90.2922700099994, None, None, 75.4014814399991, None, 101.100485025999, None, None]"
COC(=O)/C=C/CCC=O,"[94.0397537579904, None, None, 106.491414845014, None, 102.086301665007, 66.410532488013, 84.6453165190243, None, 97.7702947630241, None, None, 111.736762576004, 108.173138965012, 82.4835480139891, None, 89.9226672090051, None, 89.7130792029635]"
C[C@]1(CCO)CCOCO1,"[None, None, 86.2749573920119, 95.8218793179853, None, None, None, None, None, None, 102.902063365016, None, None, 99.0290778170206, None, 90.8149850069994, None, 104.812200761009, 98.3074424669877, None, 94.300797502009, None, 95.5093798359895, None]"
C1=N[C@@H]2CCCC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, 109.044748966023, None, 95.7585009090383, None, 95.0218053430078, None, 94.4438695540401, None, 94.9075987050108, None, None, 90.1699057550229]"
COC(=O)C[C@@H]1CCCO1,"[93.2346597110255, 101.738661679028, None, 94.8843808719981, None, None, None, None, None, None, 98.2346514230288, None, None, 93.4869183290307, None, None, 97.6937386650391, None, 96.3257690450329, None, 92.2714333960319, None]"
CNCc1ccco1,"[83.7329184329737, 67.9962477309688, 101.872321095976, None, None, None, None, None, 91.5836835320205, None, None, 93.1806939370191, 76.7129752500051, None, 118.38082786803, 118.237128307, 117.798499516002]"
COC(=O)c1cc(C)on1,"[94.5229356879832, 101.489540605944, None, 107.664856674976, None, None, 113.631212246965, None, None, None, None, None, None, 121.438051715873, 90.307330225997, None, None]"
CCC1=C(C)CCC1,"[74.5530892720008, 102.694985395004, None, 104.918877291025, None, None, None, None, 100.043132361029, None, None, 83.4612070360176, None, 86.0892147280171, None, None, 84.2135903270442, None, 95.3343048250392, None, 83.8709704130175, None]"
C/C(N)=C\C(=O)NC(C)C,"[99.6189362770295, 104.37984706003, None, None, None, 95.9128681229696, 93.4743681490267, 86.5228234469925, None, 93.311843318009, None, None, 94.9119912680354, None, 110.01676040703, 104.849223792022, 96.1538315790033, None, None, None, None, None, None]"
c1cc(C2CC2)[nH]n1,"[None, None, 118.325607075991, None, None, None, None, None, None, 115.087660636033, 118.545862735005, 96.7261197870208, None, None, None, None, 103.303669125036]"
NCCN1C=NCC1,"[87.1610000999864, None, 75.3920688049871, None, None, None, None, None, 98.0915793710334, None, 88.7592655230175, None, 89.057332298014, None, 108.454262997016, 83.3495104340143, None, 86.891798739024, None]"
C#C[C@H](C)O,"[None, None, None, None, 131.411679761982, None, None, None, None, 105.330523195002]"
CCOC(CC#N)OCC,"[None, None, 89.0410170639839, 81.3358340530332, None, None, None, None, None, None, None, None, None, None, 95.1887227370501, 95.2420610020224, None, None, None, None, None, None]"
CC1(C)OC(=O)CC(=O)O1,"[87.3040721520175, None, None, None, None, None, None, None, None, None, 100.552042160028, None, None, None, None, None, 91.7242455479866, None]"
CC1(C)C2CCC1CC2,"[89.2154645659715, None, None, None, None, None, None, None, None, None, 99.0165276370166, None, None, None, None, None, 105.914734074007, None, None, None, None, None, None, None, None, None]"
NNC(=O)CCCCO,"[80.528229970039, 83.9895696140034, None, 92.7935208840335, None, 91.1243469440387, 88.4229206990106, 96.0415074680372, 82.6190899580393, None, 79.2876446770323, 89.4739982740321, None, 97.0718772460396, None, 97.5814145540373, None, 93.4950759460457, None, 102.56132597802]"
CC(C)=C(CO)CO,"[95.4340787560013, None, None, 94.0215559970363, 79.7024281260195, None, None, 85.9260623880367, None, None, None, None, None, 77.4866938470135, None, 102.784091673028, None, None, None]"
NCCNC(N)=O,"[88.5898380930172, 77.629765899009, None, 95.7628934719915, 99.7563607480036, None, 97.7947676140337, None, 91.5968612210229, None, 90.3725911620106, None, None, 107.251328244021, None]"
CC(C)CC1(C)OCCO1,"[86.0446615890226, None, 86.7380590340198, 84.3039516229944, 85.8633114879811, None, None, None, None, None, None, None, None, 93.197636680012, None, None, None, 97.7602546190138, None, 101.520288547009, None, None, None, None, None, None]"
CCCC1C(=O)OC1=O,"[90.1310001969785, None, 89.6497007940165, None, None, None, None, None, None, 99.7055325190249, None, None, 97.6416554180279, None, 97.8976790900235, None, None]"
C=NN(C)C,"[None, 59.0009062160296, None, None, 100.143533801025, None, None, None, None, None, None, None]"
Cc1cncnc1,"[105.789859783001, None, None, None, None, None, None, 90.2910149920025, None, None, 104.97723562802, None, None]"
CC(=O)OCN(C)C,"[93.0614672269991, None, None, 90.24395181705, 83.8044544590428, 83.0395209880479, None, 97.3109581750424, None, None, 94.5800390070174, None, 93.0533096100197, None, None, None, None, None]"
CCN(CC)[C@H](C)C(=O)O,"[82.3272982729912, 77.7000469070099, None, None, None, None, None, None, 110.735885720998, 99.2738063270091, None, None, 91.0772837690149, None, None, None, None, None, None, None, 100.32111884804, None, None, None]"
NCCCc1ccccc1,"[86.564866550029, 81.303831094007, 77.5381495849906, 101.030204017998, None, None, None, None, None, None, 97.8317906450115, None, 90.0801719680355, None, 97.4389700110402, None, 87.4276914250264, None, 110.881467809023, 110.833777125037, 111.320096600021, None, None]"
NCCN1CCOCC1,"[85.4830410340138, 74.0491995450246, 80.2546360459807, None, None, None, None, None, None, 98.3093249940543, None, 87.7307782720103, None, 90.348118311001, None, 92.0097621430148, None, 95.457296589014, None, None, None, None, None]"
CC/C=N/CCCC,"[79.2205012140235, None, None, 75.8062247450116, 77.3348366690046, 88.8207614049692, 89.1828340979825, 100.531334363044, None, None, 86.1601232450165, None, 95.9636963520196, 85.0249594640289, None, 98.6168044040271, None, 97.1465508170295, None, 100.11341336903, None, None]"
C=Cc1cc(C)ccc1C,"[None, 113.416604169007, None, None, 102.696240412965, None, None, None, 101.411101980999, None, 109.202253724982, None, None, 110.094571523012, 89.686096315996, None, None, 111.001949537004, 110.640504352989, 89.625227943007, None, None]"
C=Cc1c(C)cccc1C,"[None, None, None, 99.7274953340408, None, None, None, None, None, None, 107.448366070023, None, 96.5955979150294, 89.9904381810123, None, None, 110.749063410036, 110.895900516022, None, None, None, None]"
C=C(CC)c1ccccc1,"[None, 90.9718622569957, 76.7694510599696, 110.562693236972, None, None, None, None, None, None, 109.956519543004, None, 85.5740298389981, None, None, None, None, 109.734381356994, 110.871427665013, 111.314449019, None, None]"
CCCC1CCCC1,"[88.905475120005, 87.7659187759929, 84.0981286710147, None, None, None, None, None, 100.11717842302, None, None, 96.7945182680265, None, 97.406967052014, None, 93.165006212023, None, None, None, None, None, None, None, None]"
COC(=O)C(C#N)C#N,"[None, 102.93469383304, None, 72.951686304049, None, None, None, None, 99.6622343979558, None, None, 82.3674588490682]"
NCC1(CO)CCC1,"[89.2267597280143, 85.2809831360245, 89.7406895990008, 98.1135421859779, None, None, None, None, 99.5398701430151, None, 91.4211587010028, None, 92.0762780969896, None, 104.837301121017, None, None, 98.1831956850161, None, None, None]"
NCC1(CO)CCCCC1,"[89.6214628890165, 82.2356819590085, 87.173550280026, 97.2651500180154, None, None, None, None, None, None, 98.867180495037, None, 90.3587859640454, None, 95.6267240190143, None, 104.283838183023, None, None, None, None, 97.7175840070145, None, None, None, None, None]"
O=CC1CCCCC1,"[None, 82.6579955160124, None, None, None, None, None, None, 87.774703902042, 84.0391428250209, None, None, None, None, 98.1411525820152, None, None, None, None, None]"
C=CC(=O)N1CCCC1=O,"[None, 99.6779221229876, None, None, None, None, None, None, None, None, 110.574615908013, None, 108.947485071019, 93.6212052550127, None, 96.635758491035, None, 92.5701276800268, None]"
C=CC(=O)N1CCOC1=O,"[None, 100.90595723599, None, None, None, None, None, None, None, None, 110.770398716054, None, 109.615154647046, 93.2057942970271, None, 95.5608355740023, None]"
Cc1ccnc(N)c1O,"[105.924146709019, None, None, None, None, 105.370056262027, None, 112.972327796988, None, 90.6373999600197, None, None, 112.703126436025, 107.231875465035, 86.4556799840193, None, 74.6842386530264]"
CC(=O)CC(=O)N(C)C,"[86.5774167299973, None, 81.2103322529934, 79.1853607099695, None, 94.1213299279984, 92.1446765779952, None, 94.5078754720212, None, None, 92.7885008120105, None, 91.8729651810035, None, None, None, None, None]"
CC1(C)CCC=N1,"[74.6039175010152, None, None, None, None, None, None, None, None, None, None, None, None, 96.569870046023, None, 86.6533453190196, None, 104.717446901998]"
CC1=NCC(C)(C)C1,"[100.522549237031, None, None, None, 85.3255362750191, None, None, None, 91.2216108390429, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)CCC1CC1,"[85.4698633450114, None, 83.851517634031, None, 96.9024498160037, None, None, None, 95.0525532840372, None, None, 90.3035651720422, None, 95.7503432920232, None, 104.388004677009, None, None, None, None]"
O=Nc1ccnc(=O)[nH]1,"[None, 50.1624419509796, None, None, None, None, None, None, None, 118.166219790001, 102.866295351999, 104.743174771004]"
CC1(C)OCOC1=O,"[76.640811715009, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1C=CCC=C1,"[65.3117642290049, None, None, None, None, None, None, 101.003848639993, None, None, None, None, None, 75.3268078690092, None, None, None]"
CC/C(C)=C/C(C)(C)CC,"[75.6531125490058, 91.0245730130053, 93.1242181269833, None, 92.4126229209964, 71.7581641859947, None, 69.655381526989, 87.523700301998, 99.8059339590211, None, None, 85.2270173620181, None, 86.4073617910343, None, None, 104.502211315042, None, None, None, None, None, None, 94.8530054220416, None, 98.8176072840195, None, None]"
CC[C@H](C)CCCC(C)C,"[88.2478456880246, None, None, None, 85.8714691050318, None, 85.5150439930043, 87.2915219720135, None, 99.1583446710153, None, None, 96.1048858770199, None, None, 98.9801321150372, None, None, 95.1360119810405, None, 95.0224328520419, None, 96.4035801610148, None, 94.9044611600187, None, None, None, None, None, None]"
C=CCOC(=O)CCC,"[None, 98.6732802139558, 79.0717815810066, 101.567351721997, None, 94.0554414829864, 85.3424790179763, 89.5762822409522, 110.372558009988, None, 107.772788222989, 82.6015197060123, None, 92.8098361179923, None, 97.7244866059971, None, None, None, None]"
C=N,"[None, 98.8596503870025, None, 86.9915726700039]"
CN(C)Cc1cccnc1,"[80.383275390977, None, 69.6453413829787, 95.2797115420344, None, None, None, None, None, None, 91.9194008470289, None, None, None, None, None, 82.7784772440292, None, 110.918490840037, 111.876697083007, 106.121812043912, 105.732128955004]"
O=CCCc1ccccn1,"[None, 83.4932099950082, 71.7838920550011, 97.2557373830035, None, None, None, None, None, None, 87.2689316480349, 87.4703620370257, None, 86.4745052540074, None, 111.968940906024, 110.509354972035, 112.725089251005, 105.986270100005]"
Oc1cccc2c1CC=C2,"[113.23964663099, None, None, None, None, None, None, None, None, None, None, 87.7445834700111, 111.962665816004, 110.971829105009, 112.494165939018, 79.3441204869967, None, 114.091176344016, 114.332767309013]"
CNCc1cc(C)nn1C,"[84.0755383469647, None, None, None, None, 108.386492025009, None, None, 92.1233412719777, None, 91.9488937700258, None, None, 94.6440449250341, 80.8369643980086, None, 118.604848581035, 91.3402100400288, None, None, 92.8211312799995, None, None]"
CO[C@@H]1CC(=O)C1(C)C,"[83.4009661719914, None, None, None, None, None, 80.0575982200145, None, None, 95.5671106639865, None, None, None, 94.1602354860072, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)CC(C)C,"[87.7903916270381, None, None, None, None, None, 84.5104020840082, 87.0122804670051, None, 99.389267983003, None, None, 95.9373409740148, None, None, 98.890398328014, None, None, None, 99.3327921730029, None, None, 96.2046598080176, None, 94.0108883440276, None, None, None, None, None, None]"
CC[C@H](CO)N(C)C,"[89.5455343000299, None, None, 97.2406771670058, None, 78.6224851369995, None, 99.1859550670169, None, None, 97.2488347840209, None, None, 91.3006769730216, None, 103.502589478033, 91.1619974840507, None, None, None, None, None]"
CC(C)N[C@H](CO)C(=O)O,"[83.6067891240068, None, 88.007509741025, None, None, 99.0692383929906, None, None, 111.392260134982, None, None, None, 93.1800664280207, None, None, None, 98.2779495439909, None, 96.7637703270328, None, None, None]"
CN[C@H](CO)C(=O)O,"[86.7637869030261, None, None, 97.5858071169905, None, None, 110.973711632004, 92.1321263980269, None, None, 96.503981601011, None, 95.1874677189819, None, None, None]"
CCN[C@H](CO)C(=O)O,"[83.1681603330441, 86.9696098550059, None, None, 96.9426103920093, None, None, 109.769521861013, 100.693859194026, None, None, 90.4158892830439, None, 96.2134449340311, None, 95.1730350120183, None, None, None]"
CCC1=CC(=O)CCC1,"[74.7884051470131, 98.5960966069367, None, None, None, None, None, None, None, 100.102745716021, None, None, 82.6103048320258, None, 111.74052763003, 91.4600642590115, None, 97.5437640140253, None, 83.5490582960098, None]"
C/C=C/c1ccccc1C,"[101.41235699896, None, 114.298254313993, None, None, None, None, None, 101.029576508999, None, 82.7860073520102, None, None, 105.88147609702, 101.001338603999, 109.969069723008, 111.077250616993, 111.103605994997, 110.695725144993, 89.9709854019901, None, None]"
C/C=C/c1cccc(C)c1,"[101.032714053991, None, 114.750060794029, None, None, None, None, 102.427666561036, None, None, 82.6523479350266, None, None, 105.550151345036, 102.616546770023, None, 110.639876844027, 111.239147939047, 90.0061259060441, None, None, 109.851098031021]"
C=C/C(=C/CC)CC,"[None, 110.646779442974, None, 99.5888158449985, 68.968259171976, 96.407972723968, 78.0727872529606, 108.793745366015, None, 106.520280259012, 106.702885378015, 76.8855402250332, None, 100.444110612015, None, None, 88.2139602020031, None, 99.6942373570177, None, None]"
CCO[C@H](C)N=C=O,"[88.2798486470151, 86.9407444409717, None, None, None, None, None, None, None, None, 94.1533328870246, None, None, 103.986398917025, None, None]"
CC(C)(C)/N=C(\N)NC#N,"[76.3998482589753, None, None, 81.6652762780219, None, 98.1116596590183, 84.1690371879783, None, None, 97.7564895650233, None, None, None, None, None, None, None, None, 102.246316460031, None, None]"
CCC(C)(C)NC(C)(C)C,"[87.7496035420341, 76.3691003179816, None, None, 75.0783143049946, 74.9559500500181, 78.6024048490145, None, None, None, None, None, 95.000470037026, None, None, None, None, None, None, None, 95.6875923920033, 99.0805335550334, None, None, None, None, None, None, None, None]"
C[C@]1(c2ccccc2)CO1,"[None, None, None, None, None, None, None, None, None, None, None, 98.9518942100015, None, None, 110.009857808012, 111.010734663018, 111.371552338034, None, None, 102.403821219025, None]"
C=C[C@](C)(CO)OC,"[None, None, None, None, 98.4668297530134, None, 85.4987287589385, 108.308053400028, None, 106.912473384056, 102.378720859017, None, None, 93.5465316840228, None, 105.288480092019, 94.8279050620336, None, None]"
C=C(C)[C@H](O)CC,"[None, 100.542002015982, None, None, None, 90.6486951219912, 110.274666606021, None, 88.4511586040463, None, None, None, 104.925779890043, 97.9039541800434, None, 100.577142520036, None, None]"
NOCc1ccc(O)cc1,"[55.5132111939891, 45.2804219309995, None, None, None, None, 112.97358281502, None, None, None, 82.3122380570292, None, 83.2497365030165, None, 111.124941301015, 111.731114995018, None, None, None]"
C[C@H]1C[C@@H](C)[C@@H](C)C[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, 97.9070917250354, None, None, None, 96.5692425370246, None, None, 97.9535273910252, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)CC(=O)NC,"[99.6854522310042, None, None, 87.3216424040445, None, None, None, None, 92.2808460310438, None, None, 108.731621975065, 91.894927996055, None, None, None, None, None]"
CC(=O)OCCOCCO,"[96.3678121480337, None, 101.469460317994, 94.3139751910114, 85.9128846990343, 86.7173512370007, 88.7718157030928, 85.6405457929371, 97.8085728120345, 97.3272734090369, None, None, 97.9961980030602, None, 95.9229082670156, None, 95.8902777990266, None, 94.0491663930379, None, 105.167370855075]"
O=CC12CCC(CC1)C2,"[None, 91.3119721350287, None, None, None, None, None, None, None, None, 87.2563814680309, None, None, None, None, 106.05090352702, None, None, None, None, 103.878467369047, None]"
COC[C@@H]1COCO1,"[84.8549045250302, 86.156358191026, None, None, None, None, None, None, 95.7384206210177, None, None, 94.5436434850379, None, None, 94.5649787910197, None, 92.5393797390331, None]"
CCC(C)(C)C=O,"[89.0692549689839, 72.8519123729799, 75.2584093879679, None, 81.3326965079698, None, None, None, None, 96.2341527309432, None, None, None, None, None, None, None, 87.8725953060089]"
COc1cnnc(OC)c1,"[78.0376467490136, 104.118175807049, None, None, None, None, 107.405067949061, 83.0238332630518, None, None, 97.956664936053, None, None, 108.92740478307, None, None, None, 116.586779637065]"
C=CCCC=O,"[None, 99.3309096460076, 68.5434355789785, 84.5480526240202, None, 109.726851249013, None, 105.931676817, 84.6013908890282, None, 89.1997768410111, None, 89.3146109880065]"
C=COCC=C1CCC1,"[None, 101.436202341007, 51.663443478971, 98.7441887309908, None, None, None, None, None, 115.706384510005, None, 108.341311377016, 81.9689906340041, None, 108.402807259003, 85.9273174059978, None, 98.8150972479901, None, None, None]"
C=COCC=C1CCCC1,"[None, 101.543506379986, 50.8332490719982, 99.2204680620011, None, None, None, None, None, None, 115.701991947016, None, 108.369549282016, 81.0766728360098, None, 108.641260679043, 83.7366834870355, None, 96.8980572530148, None, None, None, None, None]"
C/C=C/CCC=O,"[101.642652802021, None, 99.8310343189934, 68.1757153049794, 84.5668778940083, None, 86.846618091031, None, None, 106.494552390006, None, 84.3547798520088, None, 89.0604698430061, None, None]"
CN(C=O)CO,"[None, None, None, 98.694615520009, 93.1091579110213, 93.165006212023, None, None, 93.4260499560417, None, None, 105.151683130008]"
COC(=O)[C@H](N)CO,"[None, 101.104250080025, None, None, None, None, 98.6877129209907, 98.5346007250206, None, None, None, 102.043003544009, None, 92.7891283210089, None, 106.155070021007]"
NC(=O)OC[C@H](N)C(=O)O,"[109.869295791975, None, 107.944725688983, 95.713320260974, None, None, None, None, 114.548630405003, 114.223580742967, None, 99.2631386740004, None, None, 103.287981399969, None, None]"
COC1CCCC1,"[83.4856798870272, 83.4561869639946, None, None, None, None, None, 94.5103855080149, None, None, 92.1791895730151, None, None, None, None, None, None, None, None]"
COc1cccc(OC)n1,"[72.9880818259928, 104.640263295015, None, None, None, None, None, None, None, None, None, None, None, 115.083895582078, 110.71329539702, None, None, None, None]"
COc1cccc(C=O)n1,"[79.2719569519649, 105.656827875016, None, None, None, None, 94.3478606769972, None, None, None, None, None, None, 114.007717647013, 110.974966650037, 115.07636547399, 92.1860921719977]"
COc1ncnc(C)c1N,"[66.4594781899608, 106.017645549997, None, None, None, None, 101.345841044986, None, None, None, 97.7966501410289, None, None, 107.758355516025, 90.4968379440179, None, None, 90.021186122006, None]"
CCCC/C(CC)=N\O,"[89.3836369780106, 88.0589654789664, 76.2881516570076, 95.6888474100002, 96.4117377779942, 77.0110420250017, None, 62.7803929230111, 100.21193228203, None, None, 97.2174593340288, None, 97.1917314650224, None, 86.1996563120236, None, 84.7306577430229, None, 99.9603011730237, None, None, 82.3172581290166]"
CN(C)C[C@@H]1CC=CCC1,"[78.9933429560263, None, 80.1077989399948, None, None, None, None, None, None, None, 91.5033623800092, None, None, None, None, None, 91.7179704580381, None, None, 84.1891174760347, None, 107.676779346017, 108.018144242011, 83.4536769280366, None, 97.5381164330396, None]"
C[C@H](O)CN1CCOCC1,"[None, None, None, 84.0843234729782, None, None, None, None, None, None, 101.471970353988, None, None, None, 106.15381500301, 94.4859126570053, None, 92.6341335980079, None, 95.5282051060134, None, None, None, None, None]"
CC(C)[C@H](C)C=O,"[87.6887351689737, None, None, None, None, None, None, None, None, 95.1491896700072, None, None, None, None, 99.6791771410201, None, None, 87.665517335961]"
C[C@H](C=O)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 98.9864072049857, None, None, None, 86.7518642319849, 93.887269070983, None, None, None, None, 97.5512941220063, None, None, None, None, None]"
CC(C)C(C)(CO)CO,"[85.0519423509964, None, 83.1656502970148, 87.1528424829713, 85.1517162819942, None, None, None, None, None, None, 93.2936455570193, None, None, None, 100.531961872007, None, None, None, None, None, None, None, None]"
CC[C@](C)(O)C(=O)O,"[94.0886994600095, None, None, None, None, None, 112.245672375003, 102.346717900027, None, None, 100.36755451403, None, 104.154571329028, None, None, 107.132729043035, None]"
C=CCC[C@H](C)N(C)C,"[None, 99.361657587037, 74.2732202580297, None, None, None, 77.8067234370259, None, 109.539226058023, None, 105.570231633021, 84.0134149560146, None, 96.8503665690282, None, None, 100.109648315039, None, None, 89.9126270650304, None, None, None, None, None]"
CC(=O)C1=C(O)CNC1=O,"[None, None, None, None, 130.984346132955, None, None, None, None, None, 93.9926905828952, None, None, None, 78.6532330780289, None, 107.22748290201]"
CC/N=C(\N)N=C(N)N,"[77.9497954889857, 83.6356545380052, None, 102.429549088032, 99.0510406320008, None, 106.040235874011, None, 100.829401138041, None, None, 85.4479005300311, None, 102.887003149018, None, None, None, None, None]"
C=C(C)COC(N)=O,"[None, None, None, 80.4861868670025, 99.6772946139892, 106.819602052041, None, 110.783576405021, None, 89.1037679640394, None, None, None, None, None, None]"
C=C(C)OC(N)=O,"[None, None, 101.893656401994, None, None, None, 113.028176097989, None, 89.7739475759882, None, None, 113.766754191015, None]"
C#CC[C@H](C)O,"[None, 126.928127956994, None, None, None, 131.618130222996, 90.4328320260012, None, None, 101.635750203003, None, None, 105.230749264022]"
O=CCOc1ccccc1,"[None, 79.5298631510271, 60.7905618840055, 101.906206581998, None, None, None, None, None, None, 89.6164428170292, 82.4138945150223, None, 113.282944752024, 110.983124267016, 112.211159380019, None, None]"
C[C@H](CO)C[C@H](C)CO,"[None, None, 96.3458493329822, None, None, None, None, None, 100.542002016018, None, None, None, 91.3238948059986, None, 104.81157325201, 94.7017757529954, None, None, None, None, None, None, None, None]"
NC(=O)[C@@H]1C=CN=NC1=O,"[None, None, None, None, None, None, None, None, None, None, 115.184924531037, None, None, 110.173010148028, 112.858121159026]"
CN1C=CC(=CN=O)C=C1,"[44.3435509940463, None, None, None, None, 66.5648997019443, None, None, None, None, 89.5511818810156, None, None, 101.615042406019, 113.88786342803, None, None, None]"
N#C[C@H](CC(N)=O)C(N)=O,"[None, None, None, 88.4128805550003, 103.26539107599, None, None, 105.881476096984, None, None, 93.5044885809863, None, 118.171867370987, None, 120.333008366988, None]"
CCCCCCC=C(C)C,"[None, 86.94764703999, 87.7025403669746, 88.00499970496, 72.683112451978, 98.7592489469885, None, 98.1932358289907, None, 99.6791771410201, None, None, 97.0743872819976, None, 96.7794580519932, None, 96.6156782030143, None, 97.17855377602, None, 82.8995864810088, None, 106.311947271003, 87.1484499200181, None, None, None, None, None]"
CC(C)[C@H](C#N)NC=O,"[90.2910149920025, None, None, None, None, None, 99.2687862550218, None, None, None, None, 97.0047337829951, None, None, None, None, None, 95.2470810740097]"
CC1=CC(=O)O1,"[None, None, None, None, None, None, 85.9881857789512, None, None, 119.671613881017]"
C#C[C@](C)(N)CC,"[None, None, None, None, None, 91.2874992839835, 130.959245773018, 101.594962118034, None, None, 100.496821368025, None, 98.8081946490076, None, 99.313339393945, None, None]"
COC(=O)[C@@H]1CCCN1,"[None, 99.9101004530078, None, None, None, None, None, None, None, 98.3720758940029, None, None, None, 96.7079220260311, None, 96.9313152300022, None, 90.3958089950233, None, 94.2292614760113]"
O=C(O)[C@@H]1CCN1,"[None, None, None, None, None, None, None, None, None, 102.216196028035, None, 96.9940661300221, None, 96.2278776410303]"
C[C@H](N)C#N,"[None, None, None, None, 102.194860721982, None, None, None, 102.005980512995, None]"
O=C(O)C1=NCCC1,"[None, 114.00269757499, 102.341697828004, None, None, None, None, None, 114.728725488012, 81.169544168025, None, 95.9850316580014, None, 86.707311093026, None]"
N/C=N/CC(=O)O,"[104.586297521008, None, None, None, None, 112.551896767015, 102.210548447014, None, 99.7023949739971, 80.2703237710125, None, None]"
C/C(O)=C/C(O)=C\C(=O)O,"[104.095585482999, 110.80428420204, None, 111.168866931047, 108.334408777998, None, 109.532323459041, None, None, 84.4351010040557, None, None, None, 112.291480532066, 77.5519547830271, 114.431913731012, 111.669619113066]"
C[C@@H]1OC(=O)C1(C)C,"[None, None, None, None, None, 85.3744819770382, None, None, 100.091450554014, None, None, None, None, None, None, None, None, None]"
CCN(/C=C/C#N)CC,"[81.0440423680209, 73.5509573989984, 104.184064251989, None, None, None, None, None, 100.45226822903, None, None, 90.1755533360443, None, 105.058811798028, 106.865410209032, None, None, None, None, None]"
N#C/C=C/CCC#N,"[None, None, None, 102.704398030015, 64.8229347179907, None, None, 105.921636673025, 108.715934250033, 82.6479553720377, None, 92.8870197250115, None]"
CCOCCC#N,"[88.405350447055, 87.7270132180198, 86.9972202510432, 80.2502434830275, None, None, 101.52593612803, None, None, 94.3541357670527, None, 94.6026293310317, None, 93.1010002940419, None]"
CN(C)CCCNC=O,"[79.2462290830298, None, 81.4293328940112, 83.4059862440144, 84.4256883690081, None, 102.576386193982, None, 92.6749216830119, None, None, None, None, None, 91.5617207170402, None, 97.3028005580273, None, 90.4780126740298, None, 113.53081080704, 93.4342075730211]"
CCOC(=O)CN1CC1,"[90.2238715290294, None, 100.533844399038, None, 86.8754835049938, 73.4210630360054, None, None, None, 101.464440246043, None, None, 96.1644992320477, None, 84.3497597800214, None, 104.859891445067, None, None, None]"
CCC1=CCCC1,"[76.1268818440224, 103.746690478988, None, None, None, None, None, 100.577770029034, None, None, 84.6082934880464, None, 112.944717401022, 83.8897956830413, None, 95.1573472870223, None, 85.3895421930358, None]"
CC=C1CCCC1,"[101.145038164993, None, None, None, None, None, None, 84.4884392689924, None, None, 106.668372382995, 83.51454530099, None, 96.4613109890117, None, None, None, None, None]"
CC(C)N1CC[C@H](CO)C1,"[82.6115598499869, None, 80.5621154560248, None, None, None, None, 99.1771699410034, None, None, None, None, None, 90.7359188730207, None, None, None, 92.8123461540217, None, 96.3797348190393, None, None, 92.209310005046, None, 106.829642196016, 93.0012263630442, None]"
NC(=O)N(C=O)C(N)=O,"[107.521784623016, None, None, None, None, None, None, None, 114.761983465035, None, 96.864171767029, None, None]"
C=CN1CCOCC1,"[None, 97.6190650939779, None, None, None, None, None, None, 110.582773525028, None, 106.136872260017, 90.9768823290187, None, 97.9805102780284, None, None, None, None, None]"
COCC#C[C@]1(C)CO1,"[84.7168525449864, 70.8062330330083, 118.624928868984, None, None, None, None, None, None, 95.6976325360136, None, None, 80.646829171025, None, 99.6641169250224, None, None, 102.678670161009, None]"
C=C[C@H](C=C(C)C)C(=C)C,"[None, None, None, None, 97.738919313032, None, None, None, 99.5976009709763, 110.206895634014, None, 106.534712966011, None, 106.954516487022, 87.1158194520291, None, None, None, None, None, 110.411463568033, None, 88.5509325350084, None, None]"
C=CCN(C)C,"[None, 91.7462083630382, 66.2894232510156, 80.4893244120124, None, 109.635234935013, None, 107.466563831013, 77.1045408660153, None, 91.6545920490019, None, None, None, None, None]"
C=C(C)C1CCCCC1,"[None, 97.7075438630042, 94.6936181359803, None, None, None, None, None, None, 109.350973357999, None, 87.9516614400233, None, None, 85.1542263180235, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)C(C)(C)CO,"[89.2192296200333, None, None, None, 86.9633347650217, None, 83.7900217520079, None, 98.7749366720202, None, None, 97.9560374270189, None, None, 104.364786844032, None, None, None, None, None, None, 91.897438032013, None, 103.451761249019]"
NCCCOCCCN,"[86.5498063340313, 82.2457221030188, 86.004501013017, 84.8843974480271, None, None, None, None, 99.5599504310357, None, 90.5928468210252, None, 98.8841232380299, None, 93.7435695100247, None, None, None, None, None, None, None, None, None]"
C/C(CC/C(C)=N/O)=N\O,"[None, 96.6351309820009, 62.8958545790407, 96.6388960359914, 98.4053338710259, None, 63.5804668980243, None, None, 88.8270364950247, None, None, 84.2669285920166, None, None, None, None, None, None, 82.7332965960363, None]"
C/C(C/C(C)=N/O)=N/O,"[100.016149474025, 84.7337952880149, 86.2410719059904, 100.193734521005, None, 63.0778321890092, None, 63.0056686540131, 89.3528890370525, None, None, 82.0511943130463, None, 89.3735968340002, None, None, 82.9491596920263, 82.4709978340208]"
CN(CCCO)CCCO,"[82.7270215060164, 83.0018704479646, 87.049303497983, 90.0268337029918, 100.394537400997, None, None, None, None, 98.717833352986, None, None, 94.6001192949667, None, 101.955152284017, None, 97.1321181100302, None, 107.135866587992, None, None, None, None, None, None, None]"
ON=C1CCCCCC1,"[63.9400295550083, None, None, None, None, None, None, None, None, 82.3542811600301, 85.4629607460288, None, 96.0408799590031, None, 97.2438147120336, None, None, None, None, None, None, None]"
C[C@@H]1CCCC(C)(C)CC1,"[None, None, None, None, None, 84.0435353880455, None, None, None, None, 100.289743398048, None, None, None, 95.1811926290334, None, 94.4513996620211, None, 94.9402291730354, None, None, None, None, None, None, None, 94.7620166170216, None, 94.625219655046, None]"
NC(=O)N1CCCCC1,"[96.1814419750049, None, None, None, None, None, None, None, None, 106.578011087045, None, 90.3964365040217, None, 98.842080135029, None, 97.3881417820259, None, None, None, None, None]"
CCCCCCNC(N)=O,"[89.2455849980024, 87.6485745930038, 87.1390372850061, 88.613683434957, 83.220243579984, None, 95.9279283389672, 99.5932084080231, None, 100.136631202007, None, None, 97.0574445389691, None, 97.1465508169938, None, 96.4983340200252, None, 98.4021963260339, None, 91.7430708180104, None, None, 107.122688899025, None]"
CC(C)=C/C(C)=N/O,"[95.0174127800189, None, None, 108.57976479702, 93.6833286460342, None, 65.3619649490209, 82.0543318580384, None, None, None, None, None, None, 89.4652131480186, None, None, 81.5504421310264]"
NC(=O)N1CCOCC1,"[93.149318487027, None, 86.3182555129739, None, None, None, None, None, None, 107.452758632976, None, 87.459694384017, None, 91.754993489016, None, None, None, None, None]"
CCCC/N=N/CCCC,"[88.6331362140149, 88.8402141839558, 77.4659860499945, 53.2146457269782, None, None, None, None, None, 100.095843117003, None, None, 96.2065423350129, None, 98.1537027619835, None, 83.7272708519879, None, None, None, None, None, None, None, None, None, None]"
OCC1(CO)CC=CCC1,"[None, 85.4786484710249, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.65096410001, None, 107.890132406014, 107.975473630012, 83.1876131120307, None, 96.6508187070326, None]"
COC1=CC(C)=CCC1,"[54.1358289390423, None, None, None, 101.963309900996, None, None, None, None, 99.5191623460317, None, None, 117.856230344034, 86.9143890630383, None, None, None, 75.9003510950236, None, 80.5062671550232, None]"
COC1=CC=C(C)CC1,"[52.3072677129863, None, None, None, None, 103.009367403888, None, None, None, 99.3290271190124, None, None, 117.610246816013, 109.838547851017, 80.5175623170303, None, None, None, None, 79.5292356420287, None]"
COC1=CC=CCC1,"[53.5886410909971, 103.809441379008, None, None, None, None, None, None, 99.5034746210357, None, None, 117.900783482922, 109.345953286012, 110.229485957921, 75.09651206602, None, 79.9465291270096, None]"
COC1=CC=CC[C@@H]1C,"[53.912435735, 103.900430184028, None, None, None, None, None, None, None, 97.391279327018, None, None, 111.523409516008, 109.457022379017, 110.117789356025, 75.913528784026, None, None, 100.968080627012, None, None]"
COc1cccccc1=O,"[61.9320007549773, None, None, None, None, None, None, None, None, None, 96.937590320022, None, None, 108.682048764047, 106.71104299503, 108.919874675053, 105.605999646038, 108.951877634044]"
CCCCCN(CC)CC,"[89.0366245009949, 87.6724199349793, 87.3285450029914, 79.46773975997, 76.5178199509985, 76.3785129529935, 81.2536303740267, None, None, 100.072625284025, None, None, 97.3925343450148, None, 97.4822681320023, None, 96.9300602120053, None, 93.7554921809947, None, 90.0004783250227, None, 99.2876115250099, None, None, None, None, None, None, None]"
CCC1CCN(CC)CC1,"[89.072392513976, 86.7211162909912, None, None, None, 80.3914330079564, 81.1500913890028, None, None, None, 99.3716977310117, None, None, 97.0229315440205, None, 95.8639224209862, None, None, None, None, 90.5200557770306, None, 99.3698152040164, None, None, None, None, None, None]"
CC[C@@H]1CCN(CC)C1,"[89.7369245449747, None, None, None, None, 77.6536112409845, 80.928580712027, None, None, 99.8335443550227, None, None, 97.3316659720258, None, None, 96.0076219820157, None, 89.1978943140158, None, 90.1178225080118, None, 99.9377108490094, None, None, 89.4890584900298, None]"
CC(CO)CO,"[90.0575816439855, 86.6872308050054, None, None, None, 99.5499102870254, None, None, 96.917510032037, None, None, None, None, None, None]"
C=C/C=N/N/C=C/C=O,"[None, 110.425896274961, None, 57.7979714629991, 94.3120926639805, None, 103.994556534004, None, 110.380088118005, None, None, 103.030702710012, 82.6360327009965, 110.794871567028, 110.361890357015, 88.4367258970114]"
O=C(O)c1cccnn1,"[None, None, 105.066341905973, None, None, None, None, None, None, 115.508719175004, 116.887983956911, 111.996551302026, 111.80202351191]"
CCn1cccc1C=O,"[84.9383632220335, 86.6734256070046, None, None, None, None, 110.666859731066, None, None, 101.549781470041, None, None, 91.5887036040435, None, 117.350458090063, 118.070838422063, 117.528670646041, 90.3512558560288]"
C[C@@H]1CCO1,"[None, None, None, None, None, 100.662483743999, None, None, None, 100.763512692993, None, 93.9261746289917, None]"
CC1COC1,"[91.4569267140016, None, None, None, None, 99.4457437930031, None, None, 97.8499884060191, None, None, None, None]"
O=c1oc2ccccc2o1,"[None, None, None, None, None, None, None, None, None, None, None, 114.574358274009, 112.11201295802, None, None]"
CC(C)=C1C=CC=C1,"[99.2562360750178, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.978224724016, 114.327747237026, None, None]"
COC(=O)CCCC(C)C,"[93.9167619939798, 100.953020411014, None, 94.214828769012, 84.4664764540121, 88.0244524840179, 85.8702140869993, 86.9683548370447, None, 98.1668804510216, None, None, 91.3678204360304, None, 97.3153507380313, None, 97.45716777203, None, 94.7375437660121, None, None, None, None, None, None]"
CCCC[C@H](C)C(=O)OC,"[88.8596669630137, 87.6209641970022, 88.8941799580335, None, None, None, None, 100.277193218044, 93.6293628720277, 100.126591058032, None, None, 96.7549852010193, None, 97.3354310260163, None, 98.3545056420473, None, None, 100.386379784018, None, None, 98.0984819700159, None, None]"
CCC[C@H](C)C(=O)OC,"[89.3510065100573, 88.6507064660419, None, None, None, None, 100.301666069054, 93.6469331240547, 99.759498293067, None, None, 97.1465508170651, None, 98.426041668045, None, None, 100.390144838044, None, None, 98.1179347490382, None, None]"
C=CC(=O)C1CCCCC1,"[None, 93.0288367590458, None, None, None, None, None, None, None, None, 109.216686432017, None, 104.403692402041, 86.3132354410222, None, None, None, None, 98.2497116390265, None, None, None, None, None]"
C=C(CC)C(=O)OC,"[None, 101.551663996965, 77.3574269929832, 102.27643689199, None, None, 93.4637004959823, 110.174265165989, None, 84.842981853989, None, None, None, None, 97.959174972011, None, None]"
C=CC(=O)C(C)(C)C,"[None, 92.6968844979921, None, None, 76.1319019160098, None, None, 109.999190155003, None, 103.921137981011, 99.470844153011, None, None, None, None, None, None, None, None]"
C=CC(=O)CC(C)C,"[None, 94.1928659539961, None, None, 80.6267488830043, 88.1681520450118, None, 108.321231089031, None, None, None, None, 94.7689192160042, None, None, None, None, None, None]"
CC[C@H](C)CC(=O)OC,"[89.0629798790354, None, None, None, 93.7881226490193, None, 100.517529165008, 93.6318729079857, None, None, None, 97.0241865620174, None, None, None, None, None, 91.9269309550456, None, 98.1712730140462, None, None]"
C=CC(=O)CC(C)(C)C,"[None, 92.3247716609686, None, None, 77.8550416300109, 84.6697893699625, None, None, 107.954765832993, None, 104.076132704012, 89.2888831190001, None, 101.234144443018, None, None, None, None, None, None, None, None]"
C=COC(=O)C=C,"[None, 106.795129200996, None, None, 105.855120719015, None, 113.247176739007, None, 111.673384167021, 112.34168125201, 110.953631344019, None]"
CC1=Cc2ccccc2C1,"[107.288351274999, None, None, None, None, None, None, None, None, None, None, 83.7184857260101, None, None, 114.442581384021, 111.374062374028, 110.956768889011, 111.225970250009, 110.892762970995, 81.4205477679977, None]"
CC[C@H](C)CCC(=O)OC,"[87.9002057019749, None, None, None, 84.181587368018, None, None, 100.617303096006, 93.0677423169832, 99.1740323960113, None, None, 95.7020250990026, None, None, 98.6092742960104, None, None, 97.0474043950301, None, 91.0233179950085, None, 98.1329949650358, None, None]"
COc1ccc(C=O)o1,"[49.6108615399811, 109.847332976995, None, None, None, 108.724091866977, None, None, None, 97.8512434240338, None, None, 118.395888083992, 118.894130230018, 89.6170703259919]"
C=COC1CCCCC1,"[None, 101.165118453014, 67.9680098260045, None, None, None, None, None, None, 114.162084861016, None, 106.544125601023, 95.436588791995, None, None, None, None, 97.7207215520066, None, None, None, None, None]"
O=C1CC=CC=CN1,"[None, None, None, None, None, None, None, None, 78.2120942510012, None, None, 107.089430922002, None, None, 93.7881226490193]"
COC1=NC=CC=CC1,"[65.2377181669779, 104.62394806102, None, None, None, None, None, None, None, 98.2164536620391, None, None, None, 108.850221176015, 106.869175263023, None, 79.7764741880465, None]"
O=C1CNC(=O)O1,"[None, None, None, None, None, None, None, 83.421046460012, None, 108.111643083025]"
C=CCNC(=O)C(=C)C,"[None, 92.2701783779637, None, 97.8700686939862, None, 95.6706496489748, None, 100.648051036999, 109.504085554005, None, 107.289606292996, 77.8588066840014, None, 107.326629324009, 108.469323213014, None, 88.6249785969998, None, None]"
C#CCOCOCC#C,"[None, 118.737252980022, 71.6489776200207, 89.9201571730114, None, None, None, None, None, 83.3890435010215, None, 96.491431421007, None, None, None, None]"
C#CCOC(C)OCC#C,"[None, None, None, 90.9938250719759, 91.5868210769769, None, None, None, None, None, None, None, 96.6137956760191, 102.738283516037, None, None, None, None, None]"
C=C/C=C/C=C/C,"[None, 116.493908305014, None, None, None, None, 110.235133539014, None, 93.3658090920154, 108.648790787024, 108.202631888009, None, 107.002207171008, 78.659508168013, None, None]"
C1=C/CCCCCCCC/1,"[None, None, None, None, None, None, None, None, None, None, 105.510618278029, None, 87.7464659970063, None, 95.2640238170026, None, 94.3252703530186, None, 99.1514420720327, None, None, None, None, None, None, None, None, None]"
CCC/C=C/CCCC,"[89.5241989940124, 73.8559267729775, 98.951266701003, None, 99.5122597469778, 74.0768099409906, 87.8311797120065, 88.798798589989, 99.7312603880313, None, None, 97.2005165910002, None, 84.0473004420003, None, 106.159462584031, 106.187700489031, 83.8728529400127, None, 97.4747380240213, None, 97.0285791250063, None, 100.149808891009, None, None]"
CCCCN(C)CCCC,"[89.7657899589731, 87.1340172129832, 80.5075221729843, 78.5296138049486, 78.5245937329613, None, None, None, None, 99.960301172988, None, None, 97.6096524590017, None, 97.0147739270055, None, 92.2080549870135, None, 92.6422912149873, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)Cn1cccc1,"[None, 110.97371163204, 84.7770934090126, 75.2991974730076, None, None, None, None, None, 96.1532040700405, 82.6492103900346, None, 118.113509034063, 117.588284001033, None, None]"
C=C=C(C)CC(C)=O,"[None, None, None, 71.3653435519878, 72.5312552739691, 85.2119571459848, None, 88.5892105840188, None, 89.7915178280152, None, None, 81.998483557001, None, 94.6704003030033, None, None]"
Cc1cc(C)c(C)[nH]1,"[110.121554410016, None, None, 108.240909936984, None, 110.117789355954, None, None, None, None, None, 117.351713107953, None, None, None, 84.7287752160276, None, None, None]"
Cc1cc(C=O)c(C)[nH]1,"[111.185809674039, None, None, 108.913599584998, None, None, 111.884854699987, None, None, 87.2701866660317, None, None, 118.00306745002, 88.3978203390383, 86.4669751460265, None, None, 92.9886761830402]"
CCOC(=O)c1ccc[nH]1,"[None, 95.7829737600122, 101.459420174055, None, 117.63973973901, None, None, None, None, None, 101.54225136206, None, None, 95.8413320970432, None, 118.252816032032, 117.859995398061, 118.004322468053, 102.063711341028]"
C=C=CC(=O)CC,"[None, None, None, None, 86.6445601930061, 84.6773194779792, 88.5722678410259, None, 92.0505502280188, 89.5819298220093, None, 100.376967149006, None, None]"
C=C=CC(C)=O,"[None, None, None, 88.0100197770187, None, None, None, None, 95.2125680790255, None, None]"
C#Cc1ccc(O)cc1,"[None, 139.949567216006, None, None, None, 113.442959547012, None, None, None, 126.60307829503, 112.315953383004, 112.029181770015, 87.4182787900145, None, None]"
CCN=C1CCCCC1,"[77.3235415069617, 71.9150414359554, None, None, None, None, None, None, None, 100.469210972023, None, None, 83.3859059559937, None, 86.4757602720043, None, 97.3705715299989, None, 97.7351542590058, None, None, None, None, None]"
NCCO[C@@H]1CCCCO1,"[88.5327347740187, 80.3839029000111, 91.9696015669735, None, None, None, None, None, None, None, 101.504600822013, None, 90.4667175120226, None, 94.6565951050024, None, None, 99.6521942540169, None, 97.9528998819911, None, 99.972851352992, None, 95.7948964310178, None]"
C#CCCC(C)C,"[None, 124.381696435003, 78.5747944529772, 87.4691070189932, 87.8751053420026, None, 131.508943657022, 87.8355722750311, None, 98.5515434680135, None, 95.4246661210251, None, None, None, None, None, None]"
O=COC[C@H](O)CO,"[None, 100.797398179015, 96.9193925590323, None, None, None, 98.2930097600242, 100.302921087015, 97.4157521780275, None, None, 106.586168704024, 92.895804851025, None, 105.605999646038]"
COC(=O)OOC(C)(C)C,"[92.7150822589819, None, None, 78.9588299610421, 40.2685075479906, 78.2986904929966, None, None, None, 98.9380890120363, None, None, 100.735902297134, None, None, None, None, None, None, None, None]"
NN=C(NN)NN,"[71.1281451500159, None, 86.2605246850127, 46.6345863530049, None, None, 78.4041120050158, None, 74.0906151390271, 80.0902286880035, None, None, None, None]"
O=C1CCCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, 88.3300493669954, None, 97.2086742080153, None, 96.7669078720249, None, 94.1112897840238, None, None, None, None, None]"
NC(=O)CC(=O)C(=O)O,"[104.607005318027, None, 77.5632499449986, None, None, 82.1246128659679, None, 104.669756218011, 114.125061830002, None, 88.5816804760021, None, None]"
O=C(O)C1=CC=CCC1,"[None, 110.407698514007, 108.501953681003, None, None, None, None, None, None, 112.716931634026, 110.715177924015, 110.58591107002, None, 72.8456372830314, None, 77.0731654160232, None]"
C#C/C=C/N(C)C,"[None, 140.524365460017, None, 101.315720613026, 68.1782253410088, None, 116.006961321031, 101.689715977045, 105.315462979022, None, None, None, None, None, None]"
O=C(O)[C@@H]1C[C@H](O)CO1,"[None, 112.492910921021, None, None, None, None, None, None, None, None, None, 101.992802824029, None, None, 108.088425250012, 98.3363078810219, None]"
C=CCCCCCC=O,"[None, 99.2970241600218, 74.0153140590032, 88.2089401299801, 87.8851454860129, 82.0373891150098, 84.4030980450295, None, 109.533578477002, None, 105.488027954014, 84.1100513420203, None, 95.8814926730131, None, 96.9639456980268, None, 97.8104553390297, None, 88.7548729600286, None, 88.4944567250083]"
C=CC(=O)NC(C)C,"[None, 99.0968487891349, None, None, None, None, None, 109.40619415011, None, 108.49379606413, 107.811693781105, None, None, None, None, None, None, None]"
C[C@@H]1CCNC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 100.551414650994, None, None, None, 98.2748119989988, None, 92.2751984500224, None, 107.167869547018, 94.729386148997, None, 96.7047844810034, None]"
CC[C@@H]1CCCCC(=O)N1,"[90.2175964389739, None, None, None, None, None, None, None, None, None, 99.4400962120173, None, None, 97.9528998819911, None, None, 97.7866099970186, None, 97.1321181099946, None, 96.6677614499898, None, 94.8417102599988, None, 105.211923993998]"
C=C(C)C(=O)OCCC,"[None, 103.624953733045, 101.598099663026, None, 100.769160274015, 94.7463288920256, 87.9786443269909, 90.456677368048, 110.325494835036, None, 88.6645116640427, None, None, 96.3326716440511, None, 97.9911779310372, None, 100.220717408044, None, None]"
C/C(=N/O)C(=O)O,"[97.5406264689976, None, 62.9196999210161, 94.3855112170448, None, None, 87.5883337290132, None, None, 77.5431696570136, None]"
C[C@H](O)N(C)CCN(C)C,"[None, None, None, 78.7053163249687, 76.7562733709672, 70.3035983240289, 76.6728146740352, 73.9826835909785, None, 100.882111894015, None, None, None, 103.646916548026, 90.8049448630248, None, None, 82.4389948750302, None, 86.3452384000128, None, 90.6104170730165, None, None, None, None, None]"
NCc1ccc(CN)o1,"[72.1729476350176, 103.289863927035, None, None, None, None, None, None, None, 100.798025688013, None, 77.6316484260042, None, 118.033815391014, None, None, None, None, None]"
C=C(C)CC(C)C,"[None, 98.4090989249808, 97.2369121130153, 74.6992988689884, 87.9805268539861, None, 110.358752812023, None, 88.3746025060256, None, None, 86.8968188110113, None, 95.0989889500269, None, None, None, None, None, None]"
CCOC(=O)CCNC,"[90.1366477780356, 94.3158577180067, None, None, 93.1819489550516, 77.6272558630153, 82.8562883600111, 83.6105541780329, 101.462557719048, None, None, 96.1312412550246, None, 92.8845096890178, None, 90.6229672530205, None, 94.02406603303, 91.8171168800375, None, None]"
NN1CCCCC1,"[None, None, None, None, None, None, None, 74.1496009850208, None, 85.7685576290063, None, 92.9943237640259, None, 92.0951033670134, None, None, None, None, None]"
C=C[C@@H]1/C=C\CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 108.88661669803, None, 106.070356306042, None, 108.277305459035, 107.059937999041, 88.0068822320266, None, 99.8981777820379, None, 94.2832272500177, None, 97.6811884850351, None, 96.663996396035, None]"
CCC[C@H](C)CC(C)C,"[None, 86.5152933390115, None, None, None, 84.9076152810041, 86.7179787460348, None, 100.046897415019, None, None, 96.0446450130293, None, 96.1469289800207, None, None, 98.981387133034, None, None, 96.2416828390312, None, 94.4689699140481, None, None, None, None, None, None]"
C/C=C(\C)[C@H](C)CC,"[100.284095816991, None, 97.0379917599825, None, None, None, 89.2336623269968, 84.913890371024, None, None, 105.92979429004, 86.4970955780218, None, None, None, 99.4714716620451, None, None, 96.5554373390237, None, 99.574383138035, None, None]"
C1=CCNCCC1,"[None, None, None, None, None, None, None, 105.641767659019, 105.060694325023, 73.5453098180127, None, 94.2644019800296, 90.0657392610362, None, 97.4395975200386, None, 82.7709471360126, None]"
CC1(c2ccccc2)CC1,"[87.4120036999947, 107.448993578986, None, None, None, None, None, None, None, None, None, None, None, None, 109.351600866998, 110.810559291988, 111.230362812998, None, None, None, None, None, None]"
C[C@@H]1CC[C@H](N)[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 100.643030965012, None, None, None, 96.458800953018, None, 98.613666859035, None, None, 98.2723019630051, None, None, 99.0648458300373, None, 97.8681861670267, None]"
C1C[C@@H]2N=NC[C@H]12,"[None, None, None, None, None, None, None, None, 98.5088728560142, None, 98.8703180400291, None, None, 85.2985533880158, None, None]"
CC1=NN[C@@H]2CCCC[C@H]12,"[107.647913931983, None, None, None, None, None, None, None, None, None, None, 83.9870595780098, None, None, 87.3323100570176, None, 97.0994876420056, None, 98.0162782910095, None, 98.6833203580375, None, 97.1415307450065, None, None]"
CN(C)C(C#N)N(C)C,"[None, None, 62.6197506189887, None, None, None, None, None, None, None, None, None, None, None, 78.7166114870472, None, None, None, None, None, None]"
c1n[nH]c2c1CCC2,"[None, None, None, None, None, None, None, None, None, 114.858619851005, 105.119680171017, 89.2669203039842, None, 95.4823969489863, None, 86.4650926189955, None]"
CNC1=NCCO1,"[84.4633389090201, 112.29148053203, None, None, None, None, None, 93.0715073710451, None, None, 98.0821667360215, None, None, None, None]"
CCO[C@](C)(C#N)N(C)C,"[87.6448095390846, 88.8458617650842, None, None, None, None, None, 81.6916316561337, None, 101.86792853313, None, None, 93.6350104531205, None, 101.769409620129, None, None, 91.4054709761137, None, None, None, None, None]"
NCCCCCC(=O)NO,"[91.4456315520123, 83.768058936992, 92.8110911359892, 93.2045392790302, None, 94.3748435640004, None, 84.9659736179995, 76.333959813999, None, None, 92.931572864006, None, 94.7444463649947, None, 94.6547125780072, None, 95.3550126220226, None, 93.3237659890146, None, 88.5314797560219, 79.3365903790157]"
CCCC[C@H](C)CCC,"[89.2512325789882, 86.567376585987, 86.7832396820127, None, None, None, None, 88.2748285750278, 100.134121166013, None, None, 97.0486594130269, None, 96.2642731630455, None, 96.2341527310145, None, None, 99.0792785370365, None, None, 96.3295340990234, None, 96.0986107870357, None, 100.096470626037, None, None]"
C/C=C/CCCCCC,"[101.362156278944, None, 99.6478016909566, 73.9211877089554, 87.9171484449678, 87.6699098989856, 87.5249553199592, None, 86.7048010569967, None, None, 107.027307530909, 106.38787585999, 83.8753629760064, None, 97.4188897230196, None, 97.1515708889098, None, 97.2601299459924, None, 97.0712497370056, None, 100.148553873012, None, None]"
CCCCC[C@H](C)CC,"[89.1677738819849, 87.3831382859962, None, 86.6113022159831, None, None, None, 88.2886337729929, 100.097725643998, None, None, 97.0335991970293, None, 96.4744886780141, None, 95.6173113840024, None, 96.2529780010026, None, None, 98.9462466290157, None, None, 96.1023758410262, None, None, None, None]"
CC[C@H](C)CCC(C)C,"[88.5051243780527, None, None, None, 86.7562567950095, None, 87.4734995820178, None, 99.2662762190281, None, None, 96.2956486130376, None, None, 99.174032396047, None, None, 95.5256950700197, None, 96.3740872380179, None, 95.066358482038, None, None, None, None, None, None]"
CCCC(CC)CCC,"[None, None, 84.749483013011, 84.4194132789526, 87.6385344489935, None, None, None, None, None, None, None, None, None, None, 94.2493417639962, 95.5539329750197, None, 99.3051817770012, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/CC(C)C,"[102.326010102972, None, 115.825611219989, None, 101.025811454973, 67.3869364920091, 88.3965653209701, None, 81.3935648809945, None, None, 107.036720165992, 107.875699699014, None, 106.783206530026, 79.1056670669924, None, 95.5602080650039, None, None, None, None, None, None]"
C=CCNC(=O)OC,"[None, 93.4599354419918, 83.9211711330334, 104.956527831001, None, 100.617303096006, 92.4345857360123, 109.482750248023, None, 107.740785264034, 78.3834042080324, None, 108.069599980024, 98.0489087590341, None, None]"
CCc1ccc(O)c(C)c1,"[78.0426668209653, 101.161980907879, None, None, None, 113.207643672, None, 103.905450256015, None, None, 100.100235680027, None, None, 86.493958032994, None, 111.15506173301, 111.455638544, 84.7450904500221, 90.3525108740256, None, None, 110.531945296014]"
CC1(C)C=CC(C)(C)C=C1,"[None, None, None, None, None, None, None, None, None, None, 100.868306696014, None, None, None, None, None, 108.191336726002, None, None, None, None, None, None, None, None, None]"
CC1(C)CCC(C)(C)CC1,"[85.619210486991, None, None, None, None, None, None, None, None, None, 99.2982791780187, None, None, None, None, None, 96.7662803630265, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1NC[C@H](O)N1,"[None, None, None, None, None, None, None, 105.713931194015, 91.3031870090153, None, None, 106.856625083019, 108.200121852016]"
C[C@@H]1CCNC(=O)N1,"[None, None, None, None, None, None, None, None, 101.198376430001, None, None, None, 99.9822639880039, None, 90.3399606940216, None, 107.561317690023, 107.545002456029]"
NOC(=O)CCC(=O)ON,"[63.552856501987, 72.432108852041, None, None, 83.2685617730046, None, None, None, None, 91.6006262750134, None, 95.3719553650512, None, None, None, None, None]"
Cn1ccc(=O)nc1,"[82.8744861210008, None, None, None, None, None, None, None, 93.4724856219958, None, None, 110.675017348009, 114.425638640992, 102.450884394013]"
CC(C)(C)[C@@H]1CC=CCC1,"[84.8875349930191, None, None, None, None, None, None, None, None, None, 99.9270431960363, None, None, None, None, None, None, None, None, None, 83.4492843650477, None, 107.626578626037, 108.090935286042, 83.9148960430493, None, 96.7524751650256, None]"
O=C1C=CCCCN1,"[None, None, None, None, None, None, None, None, 108.395904660021, 104.258737823015, 81.3389715980253, None, 97.6410279090295, None, 90.0600916800148, None, 107.52241213205]"
O=C1CCCC=CN1,"[None, None, None, None, None, None, None, None, 93.390281943025, None, 96.3558894770282, None, 81.0434148590224, None, 108.030066913017, 105.934186853029, 97.092585043023]"
CNc1cccccc1=O,"[76.7857662939997, None, None, None, None, None, None, None, None, None, 88.5653652420433, None, None, 98.3156000840385, 106.345832757025, 106.259864024028, 109.269397188027, 105.40707929304, 109.213548887025]"
C[C@@H]1CC(C)(C)CCC1=O,"[None, None, None, 86.1670258440347, None, None, None, None, None, None, 100.712684464015, None, None, None, 97.7025237910169, None, None, None, None, None, None, None, 97.5437640140253, None, 89.4325826800297, None]"
O=CCC[C@@H]1CCCO1,"[None, 85.2916507889976, 83.9908246320003, None, None, None, None, None, None, 88.8584119450169, 89.1495761210308, None, 99.2650212010313, None, None, 98.5772713370199, None, 96.3395742430337, None, 92.1321263980269, None]"
C=C(C)C(=O)NOC,"[None, 101.240419532966, 94.4168866670013, None, 75.2602919149988, None, 60.3469130209842, 108.819473235021, None, 88.7247525279976, None, None, 86.3377082919961, 100.095215608004, None, None]"
C=Cc1cc(O)ccc1O,"[None, 114.999809376005, None, None, 112.459025435, None, None, None, 111.227852777005, None, 108.912344567001, None, 99.3334196820013, 112.000316356016, 83.187613111995, 111.77064806199, 111.859126831016, 80.8463770330205]"
Cc1ccnc(C)c1C,"[101.777567237001, None, None, None, None, 98.1386425459859, None, None, None, 91.0766562600165, None, None, 111.997806320023, 105.786722238009, 91.2266309109945, None, None, 88.8471167830097, None, None]"
C=Cc1ccc(C)cc1C,"[None, 113.949986819016, None, None, None, 102.803544451979, None, None, 101.040871671006, None, 109.185938490988, None, 99.7494581489853, 109.995425101013, 111.094193359985, 88.6663941910023, None, None, 110.71078536099, 89.8680739260002, None, None]"
CC1=C(O)C(=O)C[C@@H]1C,"[108.538349202982, None, 119.969053147015, None, None, None, None, None, None, 82.7220014339935, None, None, 89.8944293040407, 91.6602396300412, None, None, 100.574632484042, None, None]"
C=CN1CCCCCC1=O,"[None, 106.946358870006, None, None, None, None, None, None, None, None, 109.557423819013, None, 108.778057641019, 92.6366436340016, None, 98.2164536620034, None, 97.17855377602, None, 96.5817927170285, None, 95.2445710380161, None]"
N#Cc1cccc(N)c1,"[None, None, None, None, None, None, 107.211167668051, None, None, 114.064193457013, 111.378454937017, 112.096325233024, 94.9772522040133, None, 113.690825602028]"
NCC1(CO)CCCC1,"[None, 80.8074714750474, 85.5056313580281, 98.6186869310223, None, None, None, None, None, 99.2010152830146, None, 91.6903600620365, None, 91.897438032013, None, 105.701381014046, None, None, None, None, None, None, None, None]"
Cc1ncc(CO)cn1,"[102.186703105038, None, None, None, None, None, None, None, None, 92.0467851739927, None, None, 103.910470328002, 81.7932881140197, None, 104.741292244009, None]"
CCCCCCCCC#N,"[89.2813530109835, 87.2676766299667, 87.8933031029923, 86.9878076159956, 88.1756821529928, 89.6722911179952, 83.0752890010289, None, None, 99.8473495530235, None, None, 97.0856824440048, None, 97.0128914000102, None, 96.6257183470247, None, 95.7754436520312, None, 97.4615603350189, None, 98.5521709770119, None, 91.9231659010194, None]"
CCCC[C@@H]1CCOCO1,"[89.229897273042, 87.6040214539736, 89.3553990730105, None, None, None, None, None, None, None, 100.11341336903, None, None, 97.1045077140286, None, 97.4025744890251, None, 98.6456698180255, None, None, 100.334296537007, None, 94.848612859017, None, 94.5612137370292, None]"
CC(C)(C)C[C@@H]1CO1,"[86.5818092930219, None, None, 83.0363834431271, None, None, None, None, 100.373202095123, None, None, None, None, None, None, None, None, 96.9833984771203, None, None, 103.069608268128, None]"
CC(C)(C)[C@@H]1CO1,"[84.3867828109993, None, None, None, None, None, None, 100.194989539002, None, None, None, None, None, None, None, None, None, 102.300282234001, None]"
C=C(C)C(=O)OCO,"[None, 104.914484728036, 101.918129253039, None, None, 95.5489129030681, 98.3162275930369, 110.434053892047, None, 88.7297726000563, None, None, 92.6962569890651, None, 102.739538534069]"
CC(C)NN,"[82.0097787190082, None, 66.435632848021, 67.1491105810031, None, None, None, 89.456428022023, None, None, None, 77.9899560650092, 79.9584517979973, None]"
Cc1nccn1CCCN,"[109.750696590989, None, None, None, None, None, 85.2910232799992, 84.2186103989959, 89.1815790800213, None, 90.692620752023, None, None, 115.057540204002, 118.081506075036, 94.1677655940238, None, 98.9092235980022, None, 92.0888282770292, None, 100.166751634002, None]"
COC(=O)[C@@H]1C=CCC1,"[None, 100.382614730028, None, None, None, None, None, None, None, 99.610151151016, None, None, None, 113.437939475025, 113.384601210017, 85.286630717046, None, 96.8089509750257, None]"
C=C(C)CCC(=O)OC,"[None, 99.0466480690119, 97.1019976779993, 73.5860979030167, 94.0667366450292, None, 102.218078554995, 93.2139519139708, 111.195222309016, None, 88.7416952710262, None, None, 86.658365391007, None, 92.3611671830193, None, 98.862160423014, None, None]"
CC(=O)OC=O,"[94.7300136580311, None, 95.7955239400519, 94.7224835500501, None, 96.7104320620605, None, None, None]"
C1CCc2nonc2C1,"[None, None, None, None, None, None, None, None, None, None, 97.7822174340297, None, None, None, 88.5841905120315, None, None, None]"
COC(=O)CC(C)=C(C)C,"[None, 99.8680573500069, None, 77.9184200390293, 90.6292423430046, 97.4025744889894, None, 95.816859245998, None, 98.1398975640184, None, None, 80.3983356070103, None, 84.9666011270335, None, None, 85.2841206810166, None, None, None, None, None]"
COC(=O)CC=C(C)C,"[None, 100.875836803995, None, 78.5346338769716, 95.7126927519756, None, 98.0031006019714, None, 98.2051584999963, None, None, 78.2478622640179, None, 108.146783587008, 87.1396647940046, None, None, None, None, None]"
CCC[C@H](C=O)CC,"[88.6023882730212, 87.2187309279833, None, None, None, None, 88.8922974310026, 100.218207372015, None, None, 96.3207489730099, None, 97.2889953600265, None, None, 87.3053271700143, 97.0003412200062, None, 99.4984545490126, None, None]"
CCCC=C1CCCCC1,"[89.825403314001, 73.2190051379805, 99.2141929720169, None, None, None, None, None, None, None, None, None, None, 97.3950443810441, None, 83.6406746100282, None, 105.918499128033, 85.3675793780199, None, 98.2904997240305, None, 98.0275734530166, None, None, None, None, None]"
CN(C)C(C)(C)C#N,"[79.5606110920565, None, 67.9906001500901, 70.4121573811115, None, None, None, 93.4304425191019, None, None, None, None, None, None, None, None, None, None, None]"
CNC(C)(C)C#N,"[85.7691851380404, 73.8609468450005, 72.7653161309845, None, None, None, 93.8132230090272, None, None, 95.7145752789709, None, None, None, None, None, None]"
CC(C)CC(=O)NC(N)=O,"[88.7253800369604, None, 83.6067891240068, 89.9214121910083, None, None, 107.054290417984, 105.97811248299, None, None, None, None, 95.2326483670105, None, None, None, 92.3693247999988, None, 116.335776037021, 115.235125251017, None]"
CCCC/C=C/CCC=O,"[89.6603684469896, 87.9158934270066, 74.2518849520123, 99.826014247006, None, 99.0629633030064, 68.2805093080002, 84.5888407090242, None, 100.195617048036, None, None, 97.4063395430156, None, 97.583924590031, None, 83.9368588580652, None, 107.374320008032, 105.935441871026, 84.3761151580619, None, 89.0792951129229, None, None]"
CCC/C=C/CCCC=O,"[89.5750272230267, 73.7837632379814, 99.8002863779997, None, 100.252092858036, 74.8254281780267, 82.8926838820262, 84.5003619399979, None, 100.073880302022, None, None, 97.574511955019, None, 83.9356038400327, None, 106.053413563014, 106.198995651003, 84.581938110006, None, 97.4659528980078, None, 89.0491746810346, None, 88.4254307350043]"
C=CCCCCC=O,"[None, 98.7592489470241, 74.4614729580181, 88.2265103820071, 81.8416063070047, 84.2945389880182, None, 109.424391911028, None, 105.34683842905, 83.2930346240499, None, 97.4828956410363, None, 97.5895721710524, None, 88.7128298570277, None, 88.1763096620268]"
CC/C=C/CCCCC=O,"[75.4930977539818, 99.1878375939765, None, 99.0918287169692, 74.1251281340113, 88.1788196979848, 81.4964763569843, 84.3165018030341, None, 100.366299496033, None, None, 83.486934905024, None, 106.462549431015, 105.968699848014, 83.1882406210291, None, None, None, 96.6671339410271, None, 88.2371780350158, None, 88.1035186180323]"
NCCCC[C@H](O)C(=O)O,"[88.5616001879815, 83.1185871219553, 91.9432461889331, 94.4921877469895, None, None, None, None, 115.281560917007, 100.303548596013, None, 91.3590353099813, None, 93.8201256079741, None, 93.3720841820353, None, 94.4488896260275, None, None, 109.635862443993, None]"
O=C(CCC(=O)OO)OO,"[None, None, 82.0147987910312, None, None, 84.1972750930854, 49.809781893014, None, None, 94.4589297700021, None, None, None, None, None]"
CC[C@H](O)[C@H](N)C(=O)O,"[89.4194049909559, None, None, None, None, None, None, 109.68355312798, 99.0491581050056, None, None, 96.8415814430147, None, None, 105.425904562993, None, 99.5448902150024, None, None]"
CC(C)(O)[C@H](N)C(=O)O,"[85.9536727840026, None, 97.2400496580074, None, None, None, None, 110.409581041002, None, None, None, None, None, None, 106.844074903015, None, 101.492050642009, None, None]"
CC(C)[C@H](NO)C(=O)O,"[87.7232481640293, None, None, None, 61.0861186230084, None, None, 108.075247560974, None, None, None, 94.3986889060115, None, None, None, None, 80.9285807119913, 70.6669260350033, None]"
C=CC(=C)c1ccccc1,"[None, 105.095207320043, None, None, None, None, None, None, None, None, None, None, 99.0246852540317, 110.897155534019, None, 111.308801438014, None, None, None, None]"
C=CCCc1ccccn1,"[None, 99.6791771409844, 65.4830741860005, 98.6588475069923, None, None, None, None, None, None, 109.55240374699, None, 105.94987457799, 84.4112556620089, None, None, None, 111.806416075006, 110.277804151013, 112.518011280993, 105.65306282099]"
C#CCCc1ccccn1,"[None, 124.903156414006, 69.0899959179896, 99.4382136849864, None, None, None, None, None, None, 131.588637299999, 88.6494514480094, None, 88.1681520450118, None, 111.910582568993, 110.384480680994, 112.592684852019, 105.583409322023]"
Cc1cc(=O)c(O)c(C)o1,"[107.062448034999, None, None, None, None, 119.418727753906, None, 110.25897888099, None, None, 91.0741462240228, None, None, 115.457890946026, 90.7949047190144, 85.9153947350279, None, None]"
CC(=O)NNC(N)=O,"[90.948644423983, None, None, None, 75.8495228660093, 101.709168756031, None, None, None, None, None, 81.5316168610383, None, None]"
Cc1nc[nH]c1C,"[108.629338007966, None, None, None, None, 111.566080127971, None, None, None, None, 114.768886064018, 89.964710312006, 87.0204380840202, None, None]"
CC/N=C/CNCC,"[78.2302920119909, 75.4774100289857, None, 81.5209492079939, None, 82.941629583974, 82.7753396990015, 101.015143802, None, None, 83.8490075980016, None, 96.5441421770166, 71.8535455540036, None, 93.2497199270232, 90.6311248699999, None, 100.407087581001, None, None]"
C/N=C/NC,"[None, None, 95.1793101020025, 81.3590518860103, None, None, None, 97.4345774480157, 95.6744147030009, 90.3707086349975, None, None]"
O=C1NC=C2NC=N[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 89.8021854810239, 107.883857315994, 77.3586820110157, 110.671252294019, None, None]"
CCCC(=O)OC(C)(C)C,"[89.5913424570212, 85.0481772969703, 91.7543659799819, None, 100.654953635982, 92.4621961319783, 87.911500863982, None, None, 100.302921087015, None, None, 97.7853549790218, None, 92.6385261609968, None, 102.17980050602, None, None, None, None, None, None, None, None]"
CC[C@H](C)C[C@H](C)O,"[88.935595552036, None, None, None, None, None, None, 99.8071889770179, None, None, 96.6545837610231, None, None, 99.0629633030421, None, None, 96.4418582100251, None, None, 100.983140843045, None, None, 103.780575965045]"
CCC1=CCC(=O)O1,"[77.1403088788893, 109.813447490973, None, None, None, None, None, None, 101.14441065603, None, None, None, None, 117.258841776009, 75.6995482149956, None]"
CCC[C@H](C)[C@H](C)O,"[88.5258321749648, 85.9837932159623, None, None, None, None, None, 99.242430877017, None, None, 96.3671846389997, None, 96.0346048690189, None, None, 98.6870854119923, None, None, None, 100.069487738998, None, None, 103.544632580999]"
C=C[C@H](C#N)OC(C)=O,"[None, None, None, None, None, 102.322872558016, 96.7317673680066, None, 110.299139456995, None, 108.596707540013, None, 97.3599038769902, None, None]"
CC[C@@H]1CC(=O)NC1=O,"[89.648445775984, None, None, None, None, None, None, None, None, 99.2499609850337, None, None, 96.557319866019, None, None, 93.5772796250166, None, 122.52426979502]"
CC(C)CCN(C)C,"[88.4605712390225, None, 86.0051285219797, 80.5947459240495, 79.3278052530379, 80.0494406029994, None, None, None, None, 96.1889720830216, None, None, None, 97.6931111560406, None, 91.9357160810234, None, 91.4575542230179, None, None, None, None, None]"
CC/C=C/CCOC=O,"[75.5928716849795, 99.4388411939848, None, 100.434697976967, 74.7764824759719, 95.6813173019835, 102.165367799021, None, 100.356886861021, None, None, 83.507015193009, None, 106.434311526015, 106.999069626016, 84.7996837330269, None, 96.5930878790357, None, 97.8801088380322]"
C/C(CC#N)=N\NC(N)=O,"[102.556933414995, None, None, None, None, None, 86.2818599909944, 105.468575175028, None, 87.0643637140163, None, None, 78.9720076500088, None, 97.0411293050103, 113.291102369003, None]"
N#C[C@@H]1CCCC1=N,"[None, None, None, None, None, None, None, None, None, 97.3442161519941, None, 97.8374382259973, None, 87.9623290929964, None, 90.626732307011]"
CC=C=Cc1ccccc1,"[75.6581326209931, None, None, None, None, None, None, None, None, None, 88.9324580070439, None, None, None, None, 111.342686924036, 110.795499076026, 111.379082446015, None, None]"
C=C=Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, 84.7689357919975, None, None, 111.387867571993, 110.887115390009, 111.419870530984, None, None]"
CCOC(=O)C1(N)CC1,"[90.165513192034, 93.4944484370117, 100.435325486073, None, 96.2812159060027, None, None, None, None, 101.48765807902, None, None, 96.1249661650405, None, 95.9385959920473, None, None, None, None, None]"
NC1Cc2ccccc2C1,"[84.7331677790165, None, None, None, None, None, None, None, None, None, None, 98.9951923309992, None, 88.5044968690187, None, None, None, None, None, None, None, None]"
CCCCN1CCOC1=O,"[88.5841905119958, 88.517047048987, 83.5258404629971, 94.0033582359396, None, None, None, None, None, None, 100.0939605899, None, None, 97.2500898020177, None, 97.7451944030162, None, 92.9246702649878, None, 90.8858935239631, None, 94.9647020239736, None]"
C#CCC(=O)O,"[None, 117.991772288013, 81.3188913100047, None, 111.104233503996, 132.086251937027, 84.7676807740364, None, 113.432919403038]"
C=CO[C@H](O)CCC,"[None, 100.066977703004, None, None, None, 89.5160413769973, 88.5201845940504, 113.733496214028, None, 106.984009410018, None, 104.847341265027, 98.7642690190471, None, 96.3521244230377, None, 100.253975385031, None, None]"
CCOC(=O)/C=C/C(C)C,"[None, 94.736916256978, None, None, 105.813077616014, None, 100.256485421025, 71.2461168420034, None, 101.447497503014, None, None, None, None, 111.45187349001, 108.391512097032, 78.534633877043, None, None, None, None, None, None]"
N[C@@H]1CCC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 98.5107553830095, None, None, 98.9054585440117, None, 93.2252470760136, None, None]"
CCCCC[C@H](O)[C@H](C)O,"[89.1640088279944, None, 86.4958405599892, 87.8744778329685, None, None, None, None, None, None, None, None, 95.9398510100085, None, 96.9953211480189, None, 95.7013975900398, None, 98.2164536620391, None, None, 103.931178125021, None, 100.368182023028, None, None, 103.835796757013]"
CCCCC(=O)C=O,"[89.437602752017, 87.7546236139857, 81.5491871129939, None, None, 73.6250034609898, None, 99.7908737430234, None, None, 97.1070177500223, None, 97.9453697740101, None, 87.5375055000345, None, 87.3467427640168]"
O=C/C=C/C=O,"[None, 95.2928892310011, None, None, None, None, None, None, None]"
CCCCC/C=C/C=O,"[89.399952212005, 87.5205627569703, 88.5716403319918, 71.9464168859832, 101.940719576982, None, 98.5603285939913, None, 100.227620007027, None, None, 97.1904764470256, None, 97.1578459790009, None, 97.7527245109971, None, 80.3600575579999, None, 106.649547113007, 111.476973850018, 89.298295754012]"
CCCCCCC(=O)C=O,"[89.2367998720603, 87.1741777890244, 87.9642116200273, 87.8895380490375, 81.4657284160263, None, None, 73.585470394054, None, 100.188714449053, None, None, 97.0737597730706, None, 96.902449816075, None, 97.2958979590448, None, 97.8775988020742, None, 87.4835397260638, None, None]"
CCCC(C)(C)CO,"[88.5666202600045, 86.1802035330014, 85.3324388740016, 86.3985766649851, None, 82.9861827230042, 95.6078987489905, 100.136003693008, None, None, 96.7625153090003, None, 96.2561155460304, None, None, None, None, None, None, None, 93.9211545570044, None, None]"
CC(C)(C)CCCCO,"[85.9524177659701, None, None, 84.1075413060266, 86.1820860600323, 86.6420501570125, 85.6273681040061, 94.820374954017, 100.115923405023, None, None, None, None, None, None, None, None, 96.9526505360196, None, 94.751976473047, None, 97.2262444600423, None, 93.1938716260215, None, None]"
COC(C)(OC)[C@H](C)O,"[None, 89.6622509739849, 88.5885830750204, None, None, None, None, None, None, None, None, 99.503474621, None, None, None, None, None, None, 101.231006898026, None, None, 107.291488819991]"
CCCC[C@H](C)C(C)=O,"[88.4291957889947, 87.6052764720061, 87.7119530019865, None, None, None, 84.0284751720479, None, 100.128473585027, None, None, 96.0854330980333, None, 97.3730815660282, None, 97.2243619330114, None, None, 99.8536246430077, None, None, 94.6691452850064, None, None]"
C=CN1C(=O)CCC1=O,"[None, 124.18277608197, None, None, None, None, None, None, None, 111.082270689016, None, 111.005087082032, 93.1631236850278, None, None, None]"
NCN,"[82.4408774020077, None, 97.7031512999975, None, 89.3127284609934, None, None, None]"
Nc1ccc(C=O)cc1O,"[107.558807653994, None, None, None, 100.11717842302, None, None, None, 112.201119235973, None, 84.3911753739882, None, 111.722957378003, 112.231867177002, 90.0136560139894, 113.903551152991, 76.7757261499894]"
O=C1CC=Cc2[nH]ccc21,"[None, None, None, None, None, None, None, None, None, None, None, 71.2392142430209, None, 109.327128016024, 111.57486525402, 91.4895571820084, 118.274151338014, 119.099953182033]"
CC1=CC(=O)OCC1,"[102.713810665027, None, None, None, None, None, None, None, 86.9595697110312, None, None, 113.761734119028, None, None, 85.3167511490412, None]"
CC(=O)[C@H](C)C(=O)O,"[None, None, None, None, None, None, 110.142889715997, 94.8247675170059, None, None, None, 101.177041124019, None, None, 111.473208796027]"
C=C/C=C/CCC,"[None, 115.073855437997, None, None, 68.7724763639709, 89.6898613700222, 110.214425742031, None, 107.027307531016, 108.097210376026, 106.730495774016, 78.5892271600121, None, 97.4126146329998, None, 99.8153465939973, None, None]"
CC#CCCCCCCC,"[125.757196162954, None, 124.043469084001, 77.4584559419778, 89.6729186269936, 87.8518875089899, 87.6623797909689, 87.6994028219825, None, 90.0582091530196, None, None, 87.8663202159891, None, 98.580408882012, None, 97.403829507022, None, 97.2130667710042, None, 97.4609328260205, None, 97.0015962380031, None, None, None, None]"
CCC#CCCCCCC,"[None, 123.607350328996, None, 124.047234137991, 77.531246986008, 89.0698824779823, 88.050807861987, 87.4590668749829, 89.2393099079826, None, None, None, 87.3065821880112, None, 87.921541008028, None, 97.8882664550116, None, 97.5061134740134, None, 97.2557373830035, None, 97.0674846830151, None, 100.110903333, None, None]"
CCCC#CCCCCC,"[90.9172689740265, 77.5249718959882, 124.493393037006, None, 124.421857011009, 77.667416439021, 89.3666942350177, 87.9635841109932, 89.1684013910189, 100.616048078045, None, None, None, None, 88.2365505260174, None, 88.0878308930362, None, 97.9158768510489, None, 97.7244866060328, None, 97.0423843230428, None, None, None, None]"
C=CC#CCCC,"[None, 136.751781352018, None, 123.483103547024, 74.1539935479741, None, 111.140001517012, None, None, 84.4244333510113, None, 98.4655747350165, None, None, None, None]"
C=C=C(CC)CC,"[None, None, None, 78.2246444309695, None, None, 89.2336623269968, None, 87.0279681920012, None, None, None, None, None, None, None, None, None]"
CC=C=CCCC,"[None, None, None, None, 75.9436492159857, 89.6321305420252, 88.6124284170315, None, None, None, None, 86.1281202860259, None, 97.1496883620215, None, 99.9427309210324, None, None]"
C=C=CCCCC,"[None, None, None, 76.2699538960179, 87.9591915479686, 88.9883063080099, 90.058836662018, None, None, 86.0145411569916, None, 97.6328702920144, None, 96.8673093120211, None, 100.116550914022, None, None]"
C1C[C@@H]2CN=N[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 97.7131914440256, None, 96.4813912770323, None, None, 84.9603260370137, None, None, 97.5757669730159, None]"
C=C(C)C(=O)NN,"[None, 101.584921973988, 97.8255155549917, None, 80.8821450460016, None, 108.722209340017, None, 88.664511664007, None, None, 79.6057917400138, 87.2676766300024, None]"
CCOCCC(=O)CO,"[88.3331869119875, 88.6883570060182, 86.5378836630258, 81.0653776740027, 88.653844011034, None, 84.488439269028, 91.8503748570249, 101.491423133046, None, None, 94.3660584380583, None, 93.7467070550525, None, 91.4054709760424, None, 78.7153564690504, None, 108.677028692024]"
CN(C)N=C(N)N,"[63.3024804110128, None, 64.1872681010261, None, 106.92690609102, None, 94.1351351260349, None, None, None, None, None, 85.7070617470189, None, None, None]"
CC[C@H](C)OC(=O)C(C)C,"[90.9674696940424, None, None, None, 101.263637366015, None, 90.5037405430005, 81.8152509290356, None, 100.198754593028, None, None, 98.205158500032, None, None, 101.56233165001, None, None, 88.0928509650592, None, None, None, None, None, None]"
C/C=C/C=C/C(=O)OCC,"[103.41913078103, None, 118.674502080002, None, 107.108883700988, None, None, 94.6986382079676, None, 80.6562418060012, None, None, 107.112021246016, 108.79186283902, 109.335913142002, 112.026044225023, None, None, 101.442477431027, None, None]"
C/C=C/CCC(=O)OC,"[101.656458000057, None, 99.8862551110323, 71.270589693013, 94.1878458820445, None, None, 94.204161116039, 86.884268631043, None, None, 106.50145498906, 106.738025882069, 84.7463454680546, None, 92.5745202430514, None, 98.210178572055, None, None]"
C#CCCCCCC#C,"[None, 125.041835903013, 78.3934443520071, 89.4915685260234, None, None, None, None, 131.542201634009, 88.4436284960297, None, 98.7197158800169, None, 97.8951690540299, None, None, None, None, None, None]"
CC/C=C/CC(=O)OC,"[75.7120983950352, 99.6471741819939, None, 96.0571951930333, 79.427579184, None, 101.007613694019, None, 100.437835522031, None, None, 83.5697660930289, None, 106.560440835018, 108.27542293204, 79.584456434032, None, 98.2020209550399, None, None]"
CC/C=C/CC(=O)OCC,"[75.6857430171018, 99.6076411150937, None, 96.0095045090823, 78.8427407960855, None, 100.940470231117, None, 90.1140574541283, 100.443483103124, None, None, 83.5917289081161, None, 106.552910727108, 108.221457158104, 79.5982616321041, None, 96.1287312191023, None, 101.460047683125, None, None]"
C=CCCCC(=O)OC,"[None, 100.003599293986, 75.3883037509967, 86.1318853400164, 94.5737639170332, None, 101.129977949031, 93.3909094519877, 109.632724899037, None, 105.639257623025, 84.90134019102, None, 98.0250634170229, None, 92.7784606680359, None, 98.16750796002, None, None]"
C#CCCCC#C,"[None, 125.34743278599, 80.101523849975, None, None, None, 131.580479683019, None, None, None, None, None, None, None]"
CCO[C@@H]1OC=CC[C@@H]1C,"[88.3099690790104, 86.7154687100055, None, None, None, None, None, None, None, None, 101.40294436402, None, None, 94.3434681140083, None, None, 109.839175360015, 113.403426480041, 84.688614640022, None, None, 101.949504703031, None, None]"
CO[C@@H]1OC=CC[C@@H]1C,"[85.4780209619908, None, None, None, None, None, None, None, None, 96.2423103479939, None, None, None, 109.908828859018, 113.444842074007, 84.729402725026, None, None, 101.960799865002, None, None]"
CC1CC(C)C1,"[90.1761808450071, None, None, None, None, None, 100.093333080991, None, None, 96.5987354599858, None, None, None, None, None, None, None, None]"
O=C(O)C1CC(C(=O)O)C1,"[None, 111.353982085936, 94.827905061998, None, None, None, None, None, None, None, None, 91.3653103999654, None, None, None, None, None, None]"
COC(=O)C1CC(CO)C1,"[None, 100.531961872007, None, 94.0209284879665, None, None, 87.122722050976, 94.2807172139884, None, None, 98.1260923660176, None, None, 91.0666161160062, None, None, 97.582042063, 92.8951773419195, None, 102.916496071979, None, None]"
C=CC(=O)O[C@@H]1CCCO1,"[None, 103.493176842986, None, None, None, None, None, None, None, None, 110.763496117036, None, 111.85347925003, None, 97.7728047990178, None, 96.9683382610514, None, 95.8118391740463, None]"
CC(CN)CN,"[88.7887584459787, 79.8593053759801, None, None, None, 99.2963966510234, None, None, 96.1826969930017, None, None, None, None, None, None, None, None]"
O=CC1CCC=CCC1,"[None, 81.045297385982, None, None, None, None, None, None, None, 86.8240277670167, 82.4145220240207, None, None, None, None, None, None, None, None, None, None]"
CC(C)=CN1CCOCC1,"[96.318866445979, None, None, 93.7454520369843, None, None, None, None, None, None, 85.2025445110086, None, None, None, None, None, None, 92.6084057290372, None, 98.6168044040271, None, None, None, None, None]"
N#CC1CCCCCC1,"[None, None, None, None, None, None, None, None, None, 85.0469222790091, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)N(O)C(C)(C)C,"[76.587473450001, None, None, 55.0557571330026, 60.5383032660004, None, None, None, None, 97.5575692119905, None, None, None, None, None, None, None, None, 66.4826960230092, None, None, None, None, None, None, None, None, None]"
O=C1CCN2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.373218671009, None, 91.0214354680132, None, 90.1868484980158, None, 96.1299862369921, None, 96.973358333003, None, None, 91.9256759370131, None]"
CC[C@@H]1C=CC(=O)O1,"[91.5604656989721, None, None, None, None, None, None, None, 100.269035601029, None, None, 99.0642183210389, None, None, 114.391125646008, 117.891998357015]"
COC(=O)/C=C/N1CC1,"[93.7837300859947, None, None, 108.969447885999, None, 93.7517271270042, None, None, None, None, None, None, 113.917356350992, 104.064210033007, 100.071370265993, None, None, None]"
O=C1CCCN2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 90.6806980810174, None, 98.1486826900319, None, 91.0063752520156, None, 89.9628277850107, None, 96.2755683250169, None, 98.890398328014, None, None]"
CN(C)/C=C/C#N,"[73.8402390480171, None, 104.857381409002, None, None, None, 91.2347885280453, None, None, None, None, None, 107.459033723032, 107.061820526]"
CC[C@@H]1CC(=O)C(=O)O1,"[91.4362189169647, None, None, None, None, None, None, None, None, 98.7197158800169, None, None, 98.0507912859937, None, None, 88.648823939011, None]"
C[C@@H]1CCCC(C)(C)C1=O,"[None, None, None, None, None, 76.08546625002, None, None, None, None, 100.72460713502, None, None, None, 97.4132421420339, None, 96.8604067130385, None, 97.3429611340329, None, None, None, None, None, None, None]"
C=C(C)OC(=O)CC,"[None, 103.495686879015, 103.524552293014, None, None, None, 86.7060560750292, 112.883221518999, None, 89.7287669279953, None, None, 91.722363021027, None, 100.565847358029, None, None]"
O=C1C[C@@H]2C=C[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, 93.9412348450251, None, None, 110.269019025036, 110.651799515032, None, 107.787220930024]"
COC(=O)CCC(C)C,"[93.1712813019715, 100.697624248017, None, 93.1913615899922, 84.962208564009, 85.9404950950002, 87.3379576380033, None, 98.1775481039947, None, None, 91.2523587800009, None, 97.9905504220031, None, 95.1837026650271, None, None, None, None, None, None]"
CCC[C@H](C)CC(=O)OC,"[None, 87.2450863059881, None, None, None, 93.7209791860104, None, 100.472348517015, 93.6017524759904, 100.083292937034, None, None, 96.3069437750091, None, 97.2074191900185, None, None, 99.965321245011, None, None, 91.815861862005, None, 98.1311124380049, None, None]"
N#CCCn1ccnc1,"[None, None, 75.8112448170346, 82.8481307430317, None, None, None, None, None, 92.9278078100512, None, 93.6933687900445, None, 118.961901202025, 115.663086389043, 115.541977152027]"
CC1(C)C(CO)C1(C)C,"[None, None, None, 93.352631403013, 91.4757519840076, None, None, None, None, None, None, None, None, None, None, 103.618678643026, 90.6223397440221, None, 104.074250177017, None, None, None, None, None, None]"
CCCC1CC1,"[88.9569308580178, None, 96.4481333000093, None, None, None, 99.5737556290009, None, None, 97.0292066340225, None, 95.5125173809995, None, 104.111900717011, None, None, None, None]"
OCCc1cccc(O)c1,"[96.9175100320013, 77.3185214350101, 103.252213386988, None, None, None, None, 112.977975378009, None, None, 105.740914081018, 93.9148794670203, None, 89.6233454160117, None, 112.063694764999, 110.934806073995, 112.133975773, 89.4081098290201, 111.876069574009]"
Cc1ccc(C)c(O)c1C,"[101.971467518011, None, None, None, 103.495686879015, None, 112.470320597007, None, 102.925281198029, None, 89.8699564530312, None, None, 111.559805037987, 110.885232862978, 90.0054983970457, None, None, 83.9381138760263, 89.4332101890281, None, None]"
C/C=C(C)/C(C)=C/C,"[100.348101735043, None, 87.9033432470026, 104.961547903024, None, None, None, None, None, None, None, 87.0361258090163, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/C=C/C,"[102.431431614991, None, 117.274529501005, None, None, None, None, 78.4812956120349, None, None, 107.037975184025, None, 108.238399901026, None, None, None, None, None, None]"
CC1=C(C)[C@H](C)[C@@H]1C,"[103.707784921015, None, 103.711549975005, None, None, None, None, None, 86.1375329210021, None, None, 86.1387879389633, None, None, None, 98.6149218770318, None, None, None, 98.6205694580176, None, None]"
CC1C(=O)NC(=O)NC1=O,"[81.9840508500374, None, None, None, None, None, None, None, None, None, 101.370941405029, None, None, 83.9650967630295, None, None]"
CCc1ccc(C)nc1C,"[None, None, None, None, None, 99.4626865360316, None, None, None, None, 99.6126611870453, None, None, None, None, 110.032448132027, None, 90.7603917240302, None, None, None, None, None]"
CNCCC(C)C,"[82.3367109080031, 81.8127408930419, 80.1623922229996, 85.4453904940375, 87.1007592360315, None, 91.3370724950367, None, None, 92.8179937350431, 89.4338376980265, None, 97.1810638120493, None, 94.7638991440526, None, None, None, None, None, None]"
C=C(C)C(=O)OCCN,"[None, 104.731252099999, 101.266147402008, None, 100.006109330015, 95.1460521250151, 81.8403512890079, 88.1298739960371, 110.309179601006, None, 88.6281161420276, None, None, 96.3778522920084, None, 90.2307741280119, None, 100.030582181025, None]"
C=CC(=O)OC[C@H](O)CC,"[None, 104.725604518978, None, None, 96.8522490959878, None, None, None, 90.7384289089787, 110.930413511042, None, 111.33076425303, 97.7031513000153, None, None, 105.985015082044, None, None, 99.5737556290366, None, None]"
C1=C[C@@H]2C=C[C@@H]2C1,"[None, None, None, None, None, None, None, None, 111.009479645021, 111.835908998039, None, 109.642765043012, 109.532950968039, None, 83.626241903029, None]"
CCCCC1=CCCC1,"[89.1665188640237, 87.8926755939939, 74.5850922310271, 103.813206432998, None, None, None, None, None, 100.168006651927, None, None, 96.9978311840126, None, 97.5983572970302, None, 84.716852545022, None, 112.767132354042, 83.8609302690072, None, 95.1698974670263, None, 85.0469222790448, None]"
C/C=C/C=C/C=C/C=C/C,"[102.593956445973, None, 117.698098076006, None, 118.912327991008, None, None, None, None, 76.6514793680177, None, None, 107.097588539017, None, 108.319348562036, 108.314955999011, None, None, None, None, None, None, None]"
CC(C)=C=CC(C)(C)O,"[None, None, None, None, None, 71.2109763379495, None, 84.6817120409681, 89.7733200669898, None, None, None, None, None, None, None, None, None, None, None, None, 104.826633468008]"
C=CCC(N)CC=C,"[None, None, 68.9299811230013, 88.3451095830287, None, None, None, None, None, None, None, None, 90.2941525369946, 100.215069826951, None, None, None, None, None, None]"
C=CCN(CCO)CCO,"[None, 87.9974695970147, 63.7247939680166, 80.3443698330039, 79.995474828993, 95.4692192599839, None, None, None, 109.649667641994, None, 106.235391173018, 81.9495378550176, None, 90.9844124369997, None, 91.7995466280105, None, 100.919134924993, None, None, None, None, None]"
C=CCNCC,"[None, 91.9514038060016, 69.2374605329919, 84.1226015219708, 82.4226796410001, 109.561816382002, None, 107.01663987799, 76.5793158330037, None, 93.901701778, 90.3776112339979, None, 100.386379784, None, None]"
C=COC(=O)C(C)C,"[None, 105.695733433025, 77.9284601830039, None, 92.7050421150072, 81.2002921090187, None, 113.200113564019, None, 110.943591200009, 87.4195338080114, None, None, None, None, None, None]"
C=CCNCC(C)C,"[None, 91.9401086440837, 68.575438538076, 84.5995083620686, 79.2568967360743, 88.0627305330282, None, 109.618292192073, None, 107.001579662081, 76.4902095550682, None, 93.3651815830883, 90.7352913640936, None, 96.0051119460934, None, None, None, None, None, None]"
C=CCNCCO,"[None, 92.838074023028, 69.4909741690117, 87.0254581560075, 81.283750806022, 97.6391453820342, 109.665982876024, None, 107.48789913703, 77.6303934080431, None, 94.0366162130339, 91.5968612210229, None, 92.5368697030394, None, 104.97723562802]"
C=COC(=O)CC(C)=O,"[None, 105.715813721046, 77.6115681379836, None, 86.87924855902, 77.2789883680029, None, None, 113.292984896034, None, 112.049262058035, 90.6819530990143, None, 94.4645773510235, None, None]"
CC(C)(C)NC=O,"[None, None, None, None, 99.3340471909997, None, 101.972722536008, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C=CCO,"[None, None, None, None, None, 83.5183103549805, 90.0469139910124, None, None, None, None, None, None, 79.4482869809834, None, 103.223975481988]"
CC(C)=C=C[C@H](C)O,"[None, None, None, None, None, None, None, 96.3728322200211, None, None, None, None, None, None, None, 101.601237208018, None, None, 104.468953338019]"
CCNCCC(=O)OCC,"[82.718236380003, 83.6814626949966, 82.6881159480077, 77.6335309529995, 93.1631236850278, None, None, 94.2631469619971, 90.1040173100466, 100.37382960405, None, None, 90.5915918029927, None, 94.0460288480459, 90.6712854460412, None, 92.8305439150471, None, 96.0866881160301, None, 101.436202341043, None, None]"
C(CC[C@@H]1CO1)C[C@@H]1CO1,"[88.5841905119958, 86.4243045340272, None, None, None, None, None, None, None, None, None, 96.230387677024, None, None, None, 94.9006961060282, None, None, 102.941596432023, None, None, None, None, None, None]"
CCCCOC[C@@H]1CO1,"[88.9650884749615, 88.4649638019758, 86.0534467150004, 85.6945115669436, 83.6996604559863, None, None, None, None, 100.226364988994, None, None, 96.7888706870051, None, 98.2415540220114, None, 93.7843575949931, None, 93.81385051799, None, None, 103.547142616992, None]"
N#CCCCCO,"[None, None, 82.9372370210207, 90.9078563390503, 87.1013867450299, 95.2301383310168, 92.2833560670374, None, 97.4960733300387, None, 98.5308356710301, None, 92.4923165640449, None, 102.75899131302]"
CC(C)CC[C@@H]1CCCO1,"[87.2444587969897, None, 85.7196119270229, 88.7015346950206, None, None, None, None, None, None, None, None, None, 94.934581592014, None, None, None, 97.4389700110402, None, 96.7192171880383, None, None, 96.6144231850175, None, 96.1939921550446, None, 92.0022320350338, None]"
c1ccc2c(c1)N2,"[None, None, None, None, None, None, None, None, 111.285583605002, None, 111.439950819004, None, 68.6105790420229]"
CC(C)CCCCCCO,"[87.2400662340008, None, 85.5552045690099, 87.4665969829995, 87.0034953410273, 86.4788978169964, 87.781606500989, 85.5081413940217, 94.8128448460003, None, None, None, 94.9527793530037, None, None, None, 96.9865360220054, None, 96.4889213850133, None, 95.9662063880133, None, 95.8030540480328, None, 97.1446682899985, None, 93.1963816620151, None, 103.442348614007]"
CCCC(CCC)C(N)=O,"[None, None, 80.857672194992, None, None, None, 84.9609535459765, 100.060075104021, None, None, None, None, None, None, None, None, 89.396814667013, None, None, None, None, None, None, None, 111.925642785026, None]"
CC(C)=C=C=C(C)C,"[None, None, None, None, None, None, None, 104.83981115701, None, None, None, None, None, None, None, None, None, None, None]"
N#CCCCCCN,"[None, None, 83.5540783680328, 89.9709854020258, 88.6927495690071, 80.748485629018, 87.0737763490282, 91.8346871320288, None, 98.9864072050213, None, 94.4852851480069, None, 94.9672120600386, None, 89.8762315430153, None, 97.7910025600075, None]"
CC(=O)/C=C/c1ccc[nH]1,"[84.3823902480104, None, 96.5805376989604, None, 125.032423267965, None, None, None, None, None, 94.6145520020016, None, None, 104.629595642006, 106.379090734012, 117.337280401025, 117.842425145998, 118.11225401603, 90.7346638550238]"
C=Cc1ccc[nH]1,"[None, 122.720680112023, None, None, None, None, None, 107.966688503999, None, None, 117.308414987026, 116.739891832999, 118.053895678999, 89.0661174240275]"
OC/C=C/c1ccncn1,"[77.4019801319777, 98.4931851309825, None, 112.998055665994, None, None, None, None, None, None, 105.273419876021, 73.3645872260053, None, 110.328632379992, 111.414222949998, 113.461157308002, 105.496185570994, 106.453764305002]"
CN1C(=O)NC(=O)C[C@@H]1N,"[91.6175690180063, None, None, None, None, None, None, None, None, None, 92.7395551099914, None, None, 116.869158686994, 92.3693247999988, None, None, 101.370313895995, None]"
O=C(O)C[C@@H]1CCCO1,"[None, 112.368664139014, 95.9335759200243, None, None, None, None, None, None, 112.438945147015, 93.5264513960379, None, None, 97.8807363470306, None, 96.3439668060226, None, 92.8474866580399, None]"
O=Cc1ccncn1,"[None, 91.8974380320487, None, None, None, None, None, None, None, 115.397650082035, 106.167620201046, 107.827381506029]"
C=C[C@H](C)CCC=C(C)C,"[None, None, None, None, 73.4442808689824, 98.5534259949731, None, 98.2114335899804, None, 109.245551846016, None, 105.643022677015, None, 100.568357394022, None, None, 96.8102059930226, None, 82.5444163870138, None, 106.258609005995, 87.013535485002, None, None, None, None, None]"
C=C(C)/C=C/CC(C)C,"[None, 99.4080932529911, 112.117660539005, None, 100.093960590007, 68.6130890780166, 88.2729460479969, None, 110.97747668603, None, 90.8953061590106, None, None, 107.956020851026, 105.739659063021, 80.180589984025, None, 95.4905545660371, None, None, None, None, None, None]"
O=C(O)CN1N=N1,"[None, None, None, 58.5773376410289, None, None, None, 113.030686134019, None, None]"
CC(C)OCC(=O)NN,"[86.6075371620283, None, 86.2128340010261, None, 87.1610000999864, None, 84.120718995029, 83.6764426230449, None, None, None, 93.7918877030454, None, None, None, 86.7135861830459, None, 83.1694153510409, 87.5393880270298, None]"
CCC(=O)OC[C@H](C)CC,"[86.7311564350015, 93.1932441169874, None, 100.749079985994, 95.3167345730122, None, None, None, 89.1163181440434, 100.558944759046, None, None, 91.9256759370131, None, 96.5322195060467, None, None, 100.298528524026, None, None, 96.7976558130186, None, 99.6007385160398, None, None]"
CNC1CCCC1,"[82.1283779200297, 80.0594807470098, None, None, None, None, None, 91.1155618180253, None, None, 93.0219341600275, 88.2208628010214, None, None, None, None, None, None, None, None]"
C=CC(=O)OCCN(C)C,"[None, 104.620810515992, None, None, 93.776199977978, 79.0793116890232, 79.3146275640355, 78.7473594279696, None, 110.804911711002, None, 112.068714837022, 95.2859866320185, None, 88.7140848750245, None, 91.9256759370131, None, None, None, None, None]"
CNC[C@@H]1CCCO1,"[85.4893161239979, 85.3148686220103, None, None, None, None, None, None, 91.349622675005, None, None, 94.1269775090198, 90.8564006010019, None, None, 97.1314906010318, None, 96.7750654890043, None, 93.9657076959989, None]"
CCOC(=O)[C@H](O)C(C)C,"[90.7629017600239, None, 103.205150212, None, None, None, None, 89.4288176259678, None, 101.577391866007, None, None, 96.5014715650173, None, None, 108.464930649989, 96.6627413780025, None, None, None, None, None, None]"
COC(C)(OC)C(C)(C)O,"[None, 89.4438778420368, 88.1675245359777, None, None, 81.7744628440315, 83.0671313840138, None, 96.1594791600247, None, None, None, 100.414617688982, None, None, None, None, None, None, None, None, None, None, None, 106.340812685037]"
C[C@@H]1O[C@@H]1C(=O)O,"[None, None, None, None, None, 110.196855490004, None, 98.4398468660101, None, None, None, None, 112.349838869026]"
CC/C=C/C(=O)OCC,"[73.9826835910142, 101.931934451004, None, 105.979995009985, None, 100.045014887988, 95.272181433982, 89.5700071510394, None, None, None, 80.7685659170386, None, 108.220829649035, 111.793865895038, 95.573385754042, None, 101.45126255704, None, None]"
CC[C@H](C)/C=C/C(=O)OC,"[90.1033898010125, None, None, None, None, 106.423643872971, None, None, 94.145802779008, 100.130983620985, None, None, 97.2080466990169, None, None, 100.696369229984, None, None, 108.154941203987, 111.489524029986, None, None, None]"
O=C1CCOC1,"[None, None, None, None, None, None, 91.3609178370122, None, None, None, 80.5476827490256, None]"
CC1=CC(=O)C=C(O)C1=O,"[106.960164068007, None, None, None, None, None, 120.090789892993, None, None, None, 86.2059314020078, None, None, 112.381841828016, 115.228222651999, 95.4497664809974]"
C[C@@H]1CC(=O)N[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 111.043992640005, None, 100.590947718001, None, None, None, 95.2094305340335, None, 108.787470275995, None, None]"
C=CC(=O)OC/C=C/C,"[None, 103.994556534004, None, None, 80.4554389260088, 98.8063121220123, None, 102.279574436982, 110.757221027016, None, 111.950115636036, 82.3021979130189, None, 108.572234689039, 106.591188776047, 87.1766878250181, None, None]"
COC(=O)c1ccncn1,"[93.8144780270241, None, None, 98.4109814520474, None, None, None, None, None, None, None, None, None, 115.205632328021, 106.106751828022, 107.577632924018]"
C#CCN,"[None, 116.882963885013, 75.9505518150039, 131.158166125998, 80.1034063770059, None, 100.392027365004, None]"
OCC1CC(CO)C1,"[93.9318222100132, 86.2222466360023, None, None, None, None, None, None, 100.866424169019, 93.2095593510175, None, 94.6766753930231, None, None, None, None, None, None, None, None]"
CCC=C=CCC,"[77.5161867700104, None, None, None, None, None, 100.435952995036, None, None, 84.9728762170177, None, None, None, None, None, None, None, None]"
C[C@H](O)c1cccc(N)c1,"[None, None, None, None, None, None, None, 106.166365183014, None, None, 101.771919656016, None, None, None, 104.651558457022, 112.142133390015, 110.612893956988, 112.040476932022, 93.0401319210173, None, 112.060557220007]"
COC(=O)[C@@H]1CCCCN1,"[None, 99.0133900919889, None, None, None, None, None, None, None, None, 98.4116089610101, None, None, None, 98.9431090840236, None, 97.521173690011, None, 98.9468741380141, None, 91.4167661380139, None, 100.765395220024]"
CCOC(=O)/C=C/C(=O)O,"[None, 97.5161536180594, None, None, 104.061699997013, None, 105.668750546022, None, 100.006736838978, 101.639515257064, None, None, 95.530715142007, None, None, None, 114.830381946076]"
COC(=O)c1ccncc1,"[95.0607109009809, None, None, 105.346838428979, None, None, None, None, None, None, None, None, None, 113.08653443502, 106.479492174008, None, None]"
CCCC[C@H](O)[C@H](C)O,"[None, 86.2460919779778, 87.989939488998, None, None, None, None, None, 100.057565068028, None, None, 96.8509940780266, None, 95.7999165030408, None, 98.2026484640383, None, None, 103.92364801704, None, 100.413362671021, None, None, 103.796891199039]"
O[C@@H]1CC[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 105.547641309007, None, 97.3680614940052, None, 94.4244167750179, None, None, None, 96.9112349420172, None]"
CCCC(=O)OC[C@@H]1CO1,"[89.6264829610038, 84.8812599029636, 94.1658830669929, None, 100.750335003991, 89.7243743650064, None, None, None, None, 100.225109970997, None, None, 97.7370367860011, None, 92.3442244400265, None, 97.9409772110212, None, None, 103.672016907998, None]"
C[C@@H]1CCCOCO1,"[None, None, None, None, None, None, None, None, 101.426162197032, None, None, None, 97.4433625740292, None, 97.9033266710093, None, 94.6252196550103, None, 94.7174634780271, None]"
CCCCCC/C=C/C=O,"[89.290765646031, 87.6328868680077, 87.7270132180198, 88.4128805550359, 71.9344942150489, 101.905579072999, None, 98.5157754549968, None, None, None, None, 97.0643471380587, None, 97.3530012780433, None, 97.0599545750341, None, 97.7326442230122, None, 80.3067192930633, None, 106.583031159032, 111.438068292045, 89.295785718054]"
CCCC/C=C/C=O,"[89.2110720030182, 88.2886337729929, 72.0286205650253, 101.876086150002, None, 97.8204954830044, None, 100.260250475015, None, None, 96.9551605720133, None, 97.7753148350115, None, 80.3475073780316, None, 106.593071303042, 111.465678688011, None]"
N#CC[C@@H]1CNCCN1,"[None, None, None, None, None, None, None, None, None, 92.7037870970104, None, None, 91.2529862889993, None, 98.9023209990196, 94.5787839890206, None, 97.2758176710241, None, 94.6101594390127]"
CC(=O)n1ccnc1,"[91.3634278730415, None, 86.032738918017, None, None, None, None, None, 96.7970283040202, None, None, 118.373925269047, 115.991273596035, 113.92237642305]"
CC(=O)CC#N,"[88.2986739170033, None, 75.4190516919904, None, None, 94.4382219730187, None, None, 88.6431763579895, None]"
C=C1C=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 110.578380962039, None, 115.331134128025, 114.523530045031, 111.517134426023, 111.074113072036, 111.293741222017, 111.047130185033]"
O=C1C=CC(=O)C(O)=C1,"[None, None, None, None, None, None, 120.477962946014, None, None, 112.384351864045, 112.448985291025, 96.0923356970159, 115.23010517903]"
C/C(=N/O)C(C)(C)C,"[None, None, 58.5547473170146, 88.5239496480409, 74.330951085991, None, None, 88.0853208570425, None, None, 79.0065206450287, 100.289115889014, None, None, None, None, None, None, None, None]"
CN(C)C(C)(C)O,"[None, None, 78.4630978511166, 84.5530726960788, None, 97.3134682110717, 91.6589846121157, None, None, None, None, None, None, None, None, None, None, None, 105.1855686161]"
C=C(C)C#C[C@]1(C)CO1,"[None, None, 134.404270183024, None, None, None, None, None, None, 111.341431906039, None, 89.278215466027, None, None, 99.7199652260241, None, None, 102.502967641025, None]"
N#CCC[C@H](O)C#N,"[None, None, 84.8021937689849, None, None, None, None, 93.4988410000006, None, 101.507110858006, None, None, None]"
C=CC(=O)OCCCCO,"[None, 106.485767263992, None, None, 98.0438886869754, 89.2932756820247, 91.5240701770283, 88.1355215770228, None, 110.248938737015, None, 111.699739545026, 96.5391221050293, None, 98.35513315101, None, 95.6097812760214, None, 91.3791155980376, None, 105.083912158036]"
C=C(C)C(=O)NCC(N)=O,"[None, 101.715443846015, 98.5214230359825, None, 96.4487608090077, None, 82.095119942971, 104.775805238993, None, 108.749819736019, None, 88.763030577008, None, None, 108.353234048021, 82.8688385400151, None, 114.634599138, None]"
C=CC(=O)NCC(N)=O,"[None, 101.87294860501, None, None, None, 81.7725803170363, 104.84608624703, None, 109.750069082026, None, 109.693593272026, 108.853986230006, None, None, None, None]"
CN[C@H](C(=O)O)C(C)C,"[83.6444396640544, None, None, None, 110.768516189023, None, 87.1704127349983, None, 93.7285092940271, None, None, 94.5762739530269, None, None, 94.2123187330184, None, None, None, None, None, None]"
CC[C@H](N)C(=O)OC,"[90.3154878430121, None, None, None, None, 100.461053355008, None, 100.040622325035, None, None, 98.4191390690268, None, None, 101.029576509035, None, 98.2679094000162, None, None]"
N[C@@H]1CCNC1=O,"[None, None, None, None, None, None, None, 98.7893693790194, None, None, 96.7361599310312, None, 91.2366710550048, None, 109.682925619017]"
C=CCCCN=C=O,"[None, 100.976238244027, 77.8092334730196, 84.2543784120126, 94.9245414480393, None, None, 110.32172978101, None, 105.859513282004, 85.575912366029, None, 100.655581145016, None, 92.2337828560199, None]"
O=C=NC1CC=CC1,"[None, None, 90.2502269070342, None, None, None, None, None, 87.4132587179915, None, None, None, None, None, None]"
OCCNNCCO,"[101.529701181985, 83.7956693329936, 68.0213480909768, 65.36008242199, None, None, None, 105.826255305017, 93.5189212879855, None, 92.1873471899945, None, 77.130268734986, None, None, None, None, None, None]"
COC(=O)[C@H](C)N,"[None, 100.654326126984, None, None, None, None, 98.2923822510258, None, None, None, 101.154450800041, None, None, 101.199003939035, None]"
O=CNCC(=O)O,"[None, 98.4599271539951, None, 85.7497323589825, None, 110.639249334957, 94.6628701949866, None, 81.7010442910029, None, None]"
O=c1ncnc[nH]1,"[None, None, None, None, None, None, None, 105.445984851049, 105.804292490036, 112.710656544042]"
CCC(=O)/C=C/C=O,"[83.7391935230292, None, None, 93.5502967380133, None, 92.9271803010171, None, 100.387007293016, None, None, 87.8550250540176, None, 106.980244356028, 105.649297767035, 74.8109954710274]"
CCCCC(=O)C(=O)O,"[89.5631045519855, 87.9083633189899, 81.3904273360024, None, None, 83.813867094019, None, 109.82097759899, 99.8517421160124, None, None, 97.1440407810001, None, 98.1129146770152, None, 86.9721198909995, None, None]"
C/C=C(/C)CCC=C(C)C,"[100.987533406034, None, 97.8907764910053, 97.0285791250063, None, 99.1313617840121, None, 97.8882664550116, None, 84.9935840140368, None, None, 106.564833398007, 86.932586824028, None, None, 85.5269666640099, None, None, None, 106.531575421019, 87.209318293007, None, None, None, None, None]"
C=C=C(C)C[C@H](C)O,"[None, None, 78.6055423940066, 78.8659586289912, None, None, None, None, None, 89.1834616070166, None, None, 89.7218643290127, None, None, 101.470715336027, None, None, 105.615412281014]"
OCN1CCCCC1,"[92.4019552680234, None, None, None, None, None, None, None, 105.942344470009, 93.6394030160381, None, 89.9709854020258, None, 98.747953785017, None, 97.6774234310089, None, None, None, None, None]"
C=CC(=C)C(C)(C)C,"[None, 107.266388460019, None, None, 75.1410652050145, None, None, 107.589555595023, None, 96.8817420190203, 111.227852777005, None, 99.8755874580236, None, None, None, None, None, None, None, None]"
CCCCC(=O)/C=C/C=O,"[89.3855195050415, 87.654849682988, 82.15034073501, None, None, 93.3990670690028, None, 92.9604382780045, None, 99.708670064017, None, None, 97.0794073540206, None, 97.9227794500315, None, 88.235923017019, None, 106.854115047025, None, None]"
C/C=C/C(=O)CC,"[101.471970354024, None, 96.9909285849943, None, 82.738944177022, 83.9864320690113, 83.9613317090391, None, None, 104.890011877026, 107.433305854025, 88.7253800370317, None, 100.418382743044, None, None]"
CCC/C=C/COC(C)=O,"[89.7256293830032, 74.2782403299814, 100.530079344905, None, 99.0968487890279, 79.379260991015, 100.846343881034, 94.4978353280109, None, 100.074507811021, None, None, 97.4289298670299, None, 84.1018937250409, None, 106.424898891039, 108.418494984035, 82.6517204260282, None, 97.285230306036, None, None]"
NC(N)=NC1CCCCC1,"[96.8478565330345, None, None, 81.3590518860103, None, None, None, None, None, None, 97.0718772460396, None, None, None, 91.754993489016, None, None, None, None, 96.6238358200294, None, None, None, None, None]"
N=C(N)Cc1ccccc1,"[None, 102.917751090012, 84.9207929700065, 97.582042063, None, None, None, None, None, None, 94.7613891080232, 102.129599786004, None, 86.5360011360305, None, 111.09482086902, 111.057797838006, 111.362139703022, None, None]"
CN(C)c1ccccc1O,"[66.169569032015, None, 97.1434132720017, None, None, None, None, None, 112.549386730985, None, 91.387273215017, None, None, None, None, None, 110.450996635004, 111.65581391503, 111.181417110908, 113.126067501992, 81.7587751189998]"
N=C(N)c1ccc(N)cc1,"[None, 98.0269459440182, 110.522532660966, None, None, None, 107.017894896004, None, None, None, 95.7409306570113, 102.139012421016, None, 110.066333618012, 111.887992245014, 93.5509242470117, None, None, None]"
C#Cc1ccc(C=C)cc1,"[None, 139.07983974199, None, None, None, 114.793986424025, None, None, None, None, 128.426619449028, 112.226219596017, 110.379460609006, 100.203147156017, 108.975095467021, None, None, None]"
CN(N=O)C(C)(C)C,"[67.6962984290128, 46.841036813983, None, 67.0135686369887, 78.1160853739583, None, None, 94.5637237729872, None, None, 100.338061590997, None, None, None, None, None, None, None, None]"
C=C1CCCCCC1,"[None, None, None, None, None, None, None, None, 110.250193755012, None, 83.6111816870313, None, 97.0467768860317, None, 97.3573938410322, None, None, None, None, None, None, None]"
CC1CCC=CCC1,"[86.8798760679827, None, None, None, None, None, None, None, 99.488414405038, None, None, 94.1709031390159, None, None, None, None, None, None, None, None, None, None]"
Nc1ccc2c(c1)CCC2,"[105.139760459038, None, None, None, None, None, None, None, None, None, None, 90.9894325090227, None, 111.751822792037, 110.597206232027, 111.695974491036, 86.8296753480381, None, 95.50749730903, None, 86.2931551530373, None]"
NCCCCCO,"[86.8861511580026, 81.5485596039955, 86.9532946210114, 88.1323840320307, 85.9787731440106, 95.2200981870065, 98.2716744540067, None, 88.5239496480052, None, 93.6444230880254, None, 91.5033623800092, None, 92.4452533890211, None, 88.5867005480251, None, 104.199124468023]"
CO/C(=C/C(=O)O)C(=O)O,"[67.391329054998, None, None, None, None, 112.771524916995, 95.7974064670471, None, None, 97.7138189529884, None, None, 113.299259986018, 112.116405521151, 112.310933311017]"
C#Cc1ccncc1,"[None, 137.228060682993, None, None, None, None, None, None, 132.143982765023, 113.520143154031, 106.32324243301, None, None]"
Cc1ncoc1C(=O)O,"[113.554656149016, None, None, None, None, 115.851966597994, None, None, None, 89.5179239040282, None, None, None, 113.892883499982]"
CCCCCC1CC1,"[None, 86.9727473999623, 87.4992274509885, None, 96.3803623279664, None, None, None, 99.8078164860163, None, None, 96.9790059139888, None, 96.773182962009, None, 97.2055366629875, None, 95.5049872730007, None, 104.201634504016, None, None, None, None]"
CCCC[C@@H]1C[C@@H]1C,"[89.1564787199777, 87.297797061962, 84.8737297949827, None, None, None, None, None, 100.375084622011, None, None, 96.9802609320213, None, 97.8349281900036, None, 95.0500432480078, None, None, 107.359259791998, None, None, 97.2820927610083, None, None]"
CC1(C)C[C@H](C(=O)O)CO1,"[84.8404718179953, None, None, None, None, None, 111.675894202979, None, None, None, None, None, None, None, None, None, 98.1229548210255, None, None, 112.59205734302, 93.0464070110014, None]"
CCCCOCC(=O)O,"[89.1765590079983, None, 87.5858236930195, 87.1296246499586, 80.5715280910011, 89.0303494110108, None, 109.743166483008, 100.391399856041, None, None, 96.8547591320171, None, 98.304304922067, None, 94.9107362500385, None, 84.6051559430187, None, None]"
OCC12C=CC(CC1)CC2,"[95.6468043069993, 91.4926947270005, None, None, None, None, None, None, None, None, None, 102.162230254029, 93.8358133330415, None, 108.758604862032, 109.675395511036, 102.895160766033, None, None, None, None, None, None, None, None]"
NCC1CC1,"[None, 90.4096141929884, None, None, None, 99.2480784580027, None, 89.692371405998, None, 104.795885526996, None, None, None, None]"
NC1CCC1,"[88.8590394539974, None, None, None, None, 97.946624792007, None, 90.7679218319934, None, None, 98.9713469890059, None, None, None]"
COC(OC)C(OC)OC,"[None, 86.9332143329551, None, None, 82.5544565309528, None, None, None, None, None, None, None, 93.1097854198414, None, None, None, None, None, None, None, None, None, None]"
CO[C@H](C)CCO,"[85.1128107240211, None, None, None, 88.2930263360175, 97.27519016199, 97.105135223027, None, None, None, 100.247700295011, None, None, 99.336557227029, None, 92.0467851740283, None, 106.560440835018]"
C=C(NC1CC1)C(=O)O,"[None, 100.696996738983, 83.8057094770039, None, None, 103.808186361011, None, 111.594318033007, None, 112.668613441005, None, 85.5087689030202, 98.3243852100163, None, None, None, None, 102.315342450035]"
O=C(O)CNC1CC1,"[None, 111.283701077971, 86.2868800629818, 74.6992988689527, 92.9654583499561, None, None, None, None, 77.1158360279868, None, 90.0318537750148, 99.3742077670053, None, None, None, None]"
CNC1CCC(C)CC1,"[82.5136684459844, 82.9077440979882, None, None, None, 88.8000536080215, None, None, None, 90.6373999600554, None, None, 94.0315961410466, 89.5216889580187, None, None, None, None, 95.6129188210492, 100.417755234046, None, None, None, None, None, None]"
C[C@H](CN(C)C)C(=O)O,"[None, None, 80.1372918630273, 78.3074756190101, None, None, None, 110.992536901992, 98.6550824530018, None, None, None, 91.3590353100169, None, 91.5974887300213, None, None, None, None, None, 111.524664534004]"
CCCc1cccc(N)c1,"[89.521688957983, 77.3775072810038, 100.878346840024, None, None, None, None, 105.664357983033, None, None, 100.100235680027, None, None, 97.3153507380313, None, 87.9322086610368, None, 111.911210078027, 110.524415188033, 111.988393685011, 92.6058956930435, None, 111.50646677305]"
CCCCCNC(C)=O,"[89.457683040002, 87.1791978609761, 88.7674231399969, 82.3229057100023, 97.5544316669984, 98.2666543820194, 89.1062780000331, None, None, None, None, 97.2494622930193, None, 96.8754669290362, None, 97.7539795289226, None, 92.4232905740408, None, 106.950751433031, 97.3893968000227, None, None]"
CC(=O)c1ncc(C)[nH]1,"[None, None, 107.040485219983, None, None, None, 112.443337710039, None, None, 94.2298889850097, None, None, 115.804903423041, 88.0495528440258, None, None, None]"
COC(=O)[C@]1(C)CCCO1,"[None, 98.6356296740152, None, None, None, None, None, None, None, None, 98.2672818910178, None, None, 101.693481031035, None, None, 97.0511694490206, None, 96.6809391390279, None, 93.2553675080089, None]"
COC1=NCCCCC1,"[78.8665861379896, 101.197121412004, None, None, None, None, None, None, None, 97.7276241510249, None, None, 88.2742010660294, None, 97.726369133028, None, 97.0856824440048, None, 97.378729147014, None, 94.2957774300217, None]"
COC(=O)c1ccc(C)o1,"[94.184080828054, 99.8988052910363, None, 113.603601851035, None, None, None, 112.774034952989, None, None, None, None, None, 119.129446105066, 118.623673851023, 86.6407951390513, None, None]"
C1CC2(COC2)N1,"[None, None, None, None, None, None, None, None, 94.4137491220092, None, 100.014266946994, None, None, None, None, None, 94.1514503599937]"
CC(=O)C(CO)CO,"[86.7299014170047, None, 84.2242579799816, 80.5853332890019, None, None, None, 94.2819722320209, None, None, 90.0676217880315, None, None, None, None, None, None]"
CCCC1=CCCCC1,"[88.9563033489837, 74.9214370549983, 98.6142943680334, None, None, None, None, None, None, 100.388262311013, None, None, 96.7964007950218, None, 86.0107761030368, None, 108.011869152027, 82.9240593320183, None, 97.2513448200146, None, 97.5977297880318, None, 84.4501612200176, None]"
C=Cc1cccn1C,"[None, None, None, None, None, None, 74.8279382140917, None, 110.161087477058, None, 100.510626566061, 116.97646272608, None, None, 93.1957541530881, None, None]"
CC(=O)CCN(C)C,"[None, None, 82.875741138962, 74.8524110649942, 79.0259734240152, 79.7664340440006, None, 95.0801636800031, None, None, 89.9433750059885, None, 90.0707593330236, None, 91.590586131003, None, None, None, None, None]"
NCCN1CCCC1=O,"[87.3021896250223, 74.6026624830184, 96.3157289009512, None, None, None, None, None, None, 97.4088495790449, None, 87.226888545034, None, 91.8070767360272, None, 89.9276872810281, None, 95.8965528890465, None, 93.382751835044, None]"
O=C1CCC[C@H](N2CC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 89.7576323419937, None, 97.1722786860002, None, 98.9431090840236, None, None, 104.827888486005, None, None, None, 91.7305206380064, None]"
C[C@@H]1CCOC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 100.169261670031, None, None, None, 98.9054585440117, None, 94.7588790720296, None, 94.3949238520211, None, 97.0386192690166, None]"
CC[C@@H]1CN1,"[86.968354837009, None, None, None, None, 100.656836162995, None, None, 95.4635716789982, None, None, 104.516016513007, None, 93.150573505006]"
C[C@@H]1CCCC(=O)OC1,"[None, None, None, None, None, None, None, None, None, 100.535099417035, None, None, None, 98.0369860880285, None, 96.8271487360155, None, 93.3890269250281, None, 95.0657309730039, None]"
C[C@@H]1CCCOC(=O)C1,"[None, None, None, None, None, None, None, None, None, 100.713311973013, None, None, None, 97.6153000400231, None, 98.1041295510017, None, 94.8586530029917, None, 94.3434681140083, None]"
C[C@@H]1CCCCC(=O)O1,"[None, None, None, None, None, None, None, None, None, 101.880478713027, None, None, None, 97.6159275490215, None, 97.2940154320138, None, 96.9689657700141, None, 94.379236127025, None]"
NCC1CCC(CN)CC1,"[86.7010360030062, 80.4272010210088, None, None, None, None, None, None, None, None, 98.7987820140313, None, 90.7384289090143, None, 96.5704975550214, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C)C(C)=O,"[89.3372013121278, 87.4703620370614, None, None, None, 84.054830550124, None, 99.3309096461146, None, None, 97.2224794061231, None, 97.3586488591003, None, None, 99.8573896971052, None, None, 94.6973831901135, None, None]"
C#CCCC(C)=O,"[None, 124.74000407399, 73.4925990620031, 84.9998591039852, None, None, 131.682136141012, 89.1778140259952, None, 91.5705058430181, None, 95.0569458469904, None, None]"
C=CCOCNC(=O)C=C,"[None, 95.9122406140068, None, 79.8065946200062, None, None, None, 98.7642690190115, None, 109.652805187022, None, None, None, None, 90.4045941210011, None, 106.746811008011, 108.815708180995, 109.285084913023, None]"
C=C(C)CNC,"[None, 100.002344276007, 89.5373766830148, 71.229801608009, 83.7818641350106, 110.423386239003, None, 88.683336934013, None, None, 77.9560705790056, None, 93.4304425190127, 91.5567006449994, None, None]"
C[C@@H]1CC(=O)N(C)C1,"[None, None, None, None, None, 95.936085955911, None, None, None, None, None, None, 94.4470070990322, None, 92.0072521070211, None, None, 91.4606917680456, None]"
NC[C@@H]1CC=CCC1,"[87.3059546790128, None, None, None, None, None, None, None, 99.0742584650136, None, 90.8300452229971, None, None, 83.7931592969999, None, 107.800398619026, 107.868169590998, 83.3840234289985, None, 97.4490101550149, None]"
O=C1NC[C@@H]2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 109.436314582033, None, None, None, 96.1582241420279, None, 94.6415348890405, None, 95.0437681580237, None, None, 100.307313650039, None]"
C=CCNC(=O)C=C,"[None, 91.927558464044, None, None, None, 99.0020949300174, None, 109.425019420026, None, 107.320981743024, 77.6718090020455, None, 107.667994220039, 108.606120175025, 109.445099708047, None]"
C[C@@H]1CCNC1=O,"[None, None, None, None, None, None, None, 100.758492621042, None, None, None, 97.1954965190129, None, 91.9940744180188, None, 108.435437727028]"
CC[C@H](C)[C@H](NN)C(=O)O,"[89.5988725650022, None, None, None, None, 66.0177118540061, None, None, 110.690077564007, 99.3221245199941, None, None, 96.744945057009, None, None, 98.3538781330132, None, None, None, 77.4898313920056, 78.8697236830173, None, None]"
CC(C)(NN)C(=O)O,"[67.1434630000174, None, 56.3377580200118, 65.9304881030123, 84.2832438260467, None, 110.27529411502, None, None, None, None, None, None, 77.2018047610194, 77.3204039620053, None, None]"
CN1CCCCCC1=O,"[89.4589380579988, None, None, None, None, None, None, None, None, 89.5649870790164, None, None, 89.6434257040324, None, 95.5897009880008, None, 94.7689192160042, None, 94.2192213320009, None, 92.8023060100113, None]"
CN(C)C(=O)CCC(=O)O,"[95.4102334140259, None, 93.6469331239834, None, 85.7189844180245, 84.2317880879983, 96.323886518002, None, None, 91.9645814950219, None, None, None, None, None, 92.2306453109922, None, 93.2716827420034, None, 111.699112035992]"
C=CCCC(=O)CC,"[None, 99.3723252399744, 69.5989057169889, 84.6365313930108, None, 84.5254622999702, 84.589468217987, 109.673512984005, None, 105.774172058005, 84.7344227970134, None, 90.4152617740098, None, 89.5530644080108, None, 100.41775523401, None, None]"
C[C@]1(O)CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 100.313588740023, None, None, 103.127966605016, 97.7916300690416, None, 100.568984903021, None, None, None, None, 100.78735803504, None, None, None, None]"
CN1C(=O)CC(=O)NC1=O,"[107.940333126065, None, None, None, None, None, None, None, None, None, 96.5435146680182, None, None, 90.9787648560139, None, 120.120282815918]"
C=C(C)C(=O)NCCCC,"[None, 100.534471907965, 95.8519997499806, None, 97.0950950790167, None, 81.7964256589761, 88.4467660409861, 88.8195063870081, 108.361391665001, None, 88.6274886329935, None, None, None, 91.1544673759984, None, 97.7884925240138, None, 96.6570937970168, None, 99.8843725840014, None, None]"
OCCOCOCCO,"[97.452147700007, 85.9988534319956, 87.9510339309892, 90.1711607729841, None, None, None, None, 109.068594307999, 94.0002206910188, None, 96.1607341779859, None, 96.3872649269846, None, None, None, None, None, None]"
CCC(N)(CC)C(=O)O,"[None, 67.2068414090001, 79.8542853040285, None, None, 87.8211395680318, None, 109.888748570997, None, None, None, None, None, 99.6220738220216, None, None, None, None, None, None, None]"
OCCC1CC1,"[96.0967282600048, None, 98.0947169159898, None, None, None, 103.270411148013, 93.2578775440026, None, 96.7995383400138, None, 104.354746700022, None, None, None, None]"
CNC(C)(C)C(=O)O,"[83.5741586560178, 74.0341393289913, 67.0894972260466, None, 86.3853989760184, None, 109.600094431012, 93.3783592720194, None, None, 94.6402798710436, None, None, None, None, None, None, None]"
OC1C2CCC1CC2,"[102.032335891, None, None, None, None, None, None, None, None, 100.872699259003, 98.1380150370231, None, None, None, None, None, None, None, None, None, None]"
C1=C[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, 110.641759371022, 108.009986625032, None, 107.031700094005, None, None, 94.2323990210033, None, 81.8918070270206, None]"
C[C@H](C#N)CO,"[None, None, None, None, 96.0841780800365, 101.013888784039, None, None, None, 93.8885240890155, None, 102.181683033015]"
CCC1OCCO1,"[92.0963583850815, 86.5071357221034, None, None, None, None, None, 99.9734788620974, None, None, 99.2123104450217, None, 92.376227399124, None, None, None, None]"
O=C1CC[C@@H]2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 90.8262801690422, None, 95.5401277770189, None, None, 95.5344801960332, None, 94.3127201730146, None, 100.238915169034, None, None, 98.9368339940395, None]"
CCOCC1OCCO1,"[87.83996483802, None, 86.1155701060219, 82.0844522900336, None, None, None, None, None, 101.119937805056, None, None, 93.9399798270282, None, 94.9402291730354, None, 92.3097114450066, None, None, None, None]"
CC(C)OCOC(C)C,"[86.0798020929696, None, 85.3293013289382, 88.8728446519804, None, None, None, None, None, None, None, 93.7517271270042, None, None, None, 95.3393248969909, None, None, None, None, None, None, None, None]"
C#CCN(C)CC#C,"[None, 116.411704626043, 70.0795776110237, 83.9224261510303, None, None, None, None, 80.1623922230353, None, 92.7558703440216, None, None, None, None, None]"
O[C@@H]1CC[C@@H]2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 103.966318629004, None, 95.7597559269995, None, 95.1360119810048, None, None, 94.6710278120017, None, 94.3127201730146, None, 96.2636456540114, None, None, 100.277820727007, None]"
CC(C)(O)CCO,"[83.8948157550286, None, 97.6535780889978, 86.273702374015, 88.4963392520036, 96.1268486920001, None, None, None, None, None, None, 105.050026672014, 99.1583446710153, None, 90.9166414650281, None, 103.509492077016]"
CC(C)(C)C1OCCO1,"[88.5641102240108, None, None, 84.506009521055, None, None, None, None, None, 100.619185623037, None, None, None, None, None, None, None, None, 92.9071000130321, None, None, None, None]"
C1=C2/C[C@@H]2CCCCC/1,"[None, None, None, None, None, None, None, None, None, None, 104.933309998024, 96.8779769649941, None, None, 97.1936139920176, None, 96.9030773250021, None, 93.7755724690153, None, 94.5618412460277, None, 84.5580927679948, None]"
CC1(C)C(C)(C)C1(C)C,"[91.1475647770158, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCC[C@H](C)C#N,"[89.270057849012, 87.6033939449752, 87.2507338869738, 88.0351201369909, 90.3041926809693, None, None, None, None, 100.160476544018, None, None, 97.0398742870134, None, 96.925040140018, None, 95.9894242209903, None, 97.4245373040053, None, 98.6255895300049, None, None, 102.060573796, None, None]"
CC1=CC=CC=CC=C1,"[88.7222424919683, None, None, None, None, None, None, None, None, 84.242455741007, None, None, 96.6457986350096, 101.267402420005, 98.1668804510216, 101.903696546004, 102.120814659991, 96.0553126660023, 96.6602313420089]"
CCCC[C@H](CC)CC=O,"[89.5662420969776, 86.4443848219765, 86.8961913019772, None, None, 88.3670723980089, None, 83.1016443789624, None, 100.087685500023, None, None, 97.3686890030037, None, 97.3793566560124, None, None, None, None, 96.2190925150169, None, 99.0604532670127, None, None, 87.152842483007, None, 87.8675752340216]"
C1=C[C@@H]2C[C@@H]2CCCC1,"[None, None, None, None, None, None, None, None, None, None, 104.000204115025, 102.331030174995, None, 107.596458194006, None, None, 94.3622933839964, None, 96.2498404560106, None, 96.1575966329938, None, 81.9790307780144, None]"
CCCC[C@H](CC)CC#N,"[88.3689549250042, 86.5949869819886, 88.0777907489902, None, None, 89.4953335800139, None, None, None, None, None, None, 96.0954732420079, None, 96.2159549700248, None, 97.2413046760042, None, None, 97.1308630919977, None, 99.1683848150256, None, None, 91.7901339929986, None]"
Cc1[nH]cnc1C(N)=O,"[114.873052558004, None, None, None, None, 111.328881725964, 105.706401085998, None, None, 88.2497282150198, None, None, 95.3305397710131, None, None, None]"
C=CCN(CC=C)CCN,"[None, None, 65.4818191680036, None, None, None, 81.4054875519644, 74.6691784369931, 86.9407444410074, 109.593819340993, None, 106.534085457013, 78.0012512269985, None, None, None, None, None, None, 92.2218601850144, None, 89.4696057110075, None, 99.4526463919856, None]"
COC(=O)[C@H](C)[C@@H](C)N,"[92.6724116469826, 99.9195130880197, None, None, None, None, None, None, 98.0859317900476, None, None, None, 99.6735295600343, None, None, None, 100.479878624996, None, None, 98.8929083640434, None]"
CC[C@H](C)[C@H](N)C(=O)OC,"[88.2541207780087, None, None, None, None, None, None, 100.416500216013, None, 99.3792278390283, None, None, 95.7440682020391, None, None, 99.9759888980198, None, None, None, 100.752217531022, None, 98.2697919270115, None, None]"
NC[C@H]1CCC[C@@H](CN)C1,"[86.8359504380223, None, None, None, None, None, None, 86.838460474016, None, None, 98.8326675000171, None, 90.6863456620388, None, None, 97.3467261880234, None, 97.2136942800383, None, 97.3398235890409, None, None, 90.8174950430287, None, 97.8173579380123, None, 96.9871635310395, None]"
CC(C)(C)C#CC=O,"[72.2607988949742, None, None, 122.649771594988, None, 115.093308216983, None, None, None, None, None, None, None, None, None, None, 86.6175773060029]"
N/C(N=O)=C(/N)NO,"[95.1548372510286, 67.1064399690039, None, None, 104.80780819802, 90.5068780879926, 28.826508442022, 77.802330874037, None, 73.5038942240103, None, 57.9178256820176, 70.5006361500308]"
N/C(CC/C(N)=N/O)=N\O,"[None, 102.728243371955, None, 102.741421060993, 108.923639729008, None, 67.4616100630346, None, None, 89.4150124280384, None, 88.2114501660095, None, None, None, None, None, 84.3510147979826, None]"
O=C1NCN(CCO)CN1,"[None, None, None, None, 80.4654790699835, 80.0343803870018, 96.4813912769967, None, None, None, 103.778065929016, 87.3254074579993, None, 92.0718855340006, None, 91.4826545829902, None, 107.396282823012, None, None, None]"
O/N=C/CC/C=N/O,"[63.522108561029, None, 100.381987220993, 60.8351150230001, None, None, None, 82.142810627029, 104.273798039048, 84.1985301110466, None, None, None, None, None]"
CCO[C@H](C)OC(C)C,"[87.2086907840086, 84.2117078000133, None, None, None, 84.0291026810106, 85.6179554690298, None, 101.288737726023, None, None, 93.5898298050205, None, None, 102.658589873024, None, None, 93.6914862630136, None, None, None, None, None, None]"
O=C(O)/C=C/CCC(=O)O,"[None, 110.90092058801, 107.253838280015, None, 101.877968677033, 69.9835687340165, 95.1560922689541, None, 112.659828314992, 113.041353787027, 111.943213037018, 108.303033328005, 82.2909027509761, None, 93.5095086529736, None, 112.802900366987]"
C=CCC(C(=O)O)C(=O)O,"[None, 99.9596736640253, 71.2561569860137, 83.77056897295, None, None, None, None, None, 109.418744330042, None, 106.325124960005, 85.4064849360287, None, 90.8212600970549, None, None]"
CCC#CCCC,"[78.6500955330368, 123.649393431997, None, 124.131320344029, 77.3737422269777, 90.667520392015, 101.127467913037, None, None, 87.2883844270214, None, 88.0112747950512, None, 98.4304342310339, None, 100.426540360024, None, None]"
NNCCc1ccncc1,"[66.5799599180133, 67.1980562830223, 71.2392142429495, 100.934195141026, None, None, None, None, None, None, 80.7208752330164, None, 77.5525822920255, 89.6572309020332, None, 91.8346871320288, None, 111.923132749033, 106.003212843033, None, None]"
NNCCc1ccccn1,"[66.0873653530086, 67.4208219780305, 71.8799009320084, 98.0319660160055, None, None, None, None, None, None, 80.5068946640216, None, 78.1035351940256, 90.8344377860216, None, 87.336075111008, None, 111.855361777025, 110.333024943017, 112.508598646017, 105.728363901014]"
CC(C)=CCN(C)C,"[97.5111335460364, None, None, 91.3558977650248, 64.6817451930261, 80.1900026190369, None, 87.3605479620176, None, None, None, None, None, None, None, None, 91.3860181970201, None, None, None, None, None]"
CCCCCCNC=O,"[89.2154645660071, 87.7420734339818, 87.4427516409884, 88.6977696409587, 82.419542096008, None, 99.9333182859848, None, 100.146671346017, None, None, 97.0354817240245, None, 97.5061134740134, None, 96.844091479044, None, 97.7897475420107, None, 92.8769795810368, None, 108.560312018034, 93.7937702300407]"
C[C@@H]1CCCN(C=O)C1,"[None, None, None, None, None, 97.4006919620299, None, None, None, 100.272800655019, None, None, None, 98.7567389109948, None, 98.8791031660069, None, 92.2256252390049, None, 92.8412115679844, 92.2802185220097, None]"
CCCCCNC=O,"[89.4827833999743, 87.2099458019698, 88.8301740399811, 82.4051093890088, None, 99.9747338800229, None, 100.125963549033, None, None, 97.2839752880035, None, 96.8936646900259, None, 97.8223780100353, None, 92.8681944550233, None, 108.560312018034, 93.7856126130256]"
C[C@@H]1CCCCN1C=O,"[None, None, None, None, None, None, 100.048779941943, None, None, 104.440087924021, None, None, None, 98.6431597820319, None, 97.2243619330114, None, 100.02430709104, None, 91.7644061240279, None, 92.7527327990295]"
CCCCCOC(=O)NC,"[None, 87.2130833469619, 88.778718302004, 87.9993521239029, 93.2754477959939, 100.307313650004, None, 103.363282479993, None, 100.193107012007, None, None, 97.1616110329914, None, 96.9953211480189, None, 98.2076685360256, None, 95.9837766400046, None, 107.127081462014, None, None, None]"
CCCCCNC,"[89.2543701240159, 87.4214163350066, 87.7408184160563, 80.4234359670183, 82.7659270640252, 82.3680863580309, 100.082037919037, None, None, 97.0536794850499, None, 97.2042816450264, None, 97.3454711700266, None, 90.1360202690371, None, 92.8650569100313, 91.2818517030335, None, None]"
CCCCNC(=O)OC,"[89.1746764810388, None, 82.9937128310208, 98.1900982840343, 104.189084324048, None, 100.806183305028, 92.2400579460041, 100.326766429062, None, None, 96.7694179080542, None, 97.8575185140536, None, 92.3868950520614, None, 107.655444040071, 97.9039541800434, None, None]"
CN(C)NCCNN(C)C,"[61.3848129070033, None, 59.2675975409983, 63.7316965669992, 73.0571078159968, None, None, None, None, 92.7947759020304, None, None, None, None, None, 77.548817238035, None, None, None, None, None, None, None, None, None, None, None]"
C=CC1CCC1,"[None, 100.375084621993, None, None, None, None, 109.543618621012, None, 105.943599488006, 83.2786019169971, None, None, 98.9412265569749, None, None, None]"
CCCC(=O)NC(=O)O,"[None, 84.184097403869, 90.5796691319871, None, None, None, None, 110.750945936996, 100.191224485011, None, None, 97.8518709330322, None, 91.7487183989605, None, 116.455002747005, 113.410956587986]"
Nc1cc2nc[nH]c2cn1,"[105.767896967986, None, None, None, None, None, None, None, None, None, None, 93.9274296469886, None, 114.315197056986, 114.091803853015, 90.5602163530006, 105.23953439]"
NC(=O)NCCCC(=O)O,"[101.070364594146, None, 99.103123879119, None, 86.3126079320952, 88.9192803180772, 97.1239604931222, None, 113.680785458125, 108.936189909119, None, 107.351729684124, 91.9288134821122, None, 97.5776495001181, None, 93.4555428791099, None, 111.741782648098]"
CC[C@@H]1C[C@H](C)C(=O)O1,"[91.1124242729975, None, None, None, None, None, None, None, None, 100.528196818017, None, None, 98.3789784929855, None, None, 98.162487887997, None, None, 100.99318098702, None, None]"
C[C@@H]1CC(C)(C)OC1=O,"[None, None, None, 87.3555278899946, None, None, None, None, None, 101.013888784003, None, None, None, 98.2390439860177, None, None, None, None, None, None, None]"
CCC[C@@H]1C[C@H](C)C(=O)O1,"[89.6038926369895, 89.3579091089685, None, None, None, None, None, None, None, None, 100.271545637023, None, None, 97.3636689310163, None, 98.6130393500009, None, None, 98.1982559010137, None, None, 101.010751239011, None, None]"
CC1(C)CCCC(=O)O1,"[85.2245073259888, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4446175920616, None, 95.8250168630487, None, 90.0757794050466, None]"
O=C1OC[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 96.6257183470247, None, None, 97.1114103130112, None, 97.9478798100038, None, 100.111530842034, None, 97.7251141150312, None, None]"
CCCCC(CO)CO,"[87.5356229730036, 86.6313825039681, 86.2994302429858, 87.5851961839498, 86.037758989933, None, None, None, 100.141651273994, None, None, 95.3794854730321, None, 96.4280530119887, None, 95.918515703991, None, 95.7873663230368, None, None, None, None, None, None]"
CCCC(CO)CO,"[88.3200092229851, 86.0145411569916, 87.6655173359967, 85.9957158870035, None, None, None, 98.3940387090188, None, None, 96.1575966330294, None, 95.9379684830132, None, 95.7202228600279, None, None, None, None, None, None]"
CC(C)C(CO)CO,"[84.7896435890166, None, 84.3547798520088, 84.9515409110002, None, None, None, None, None, None, 94.587569115034, None, None, None, 95.2019004260168, None, None, None, None, None, None]"
CC(C)CC(C)CC(C)C,"[None, None, None, 84.9672286359963, 85.9103746630406, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.6864661910262, 99.3183594660393, None, None, None, None, None, None, None, None, None, None, None]"
CC1[C@@H](C)CC[C@H]1C,"[None, None, None, None, None, None, None, None, 99.1696398330224, None, None, None, None, 99.6590968530351, None, None, 94.9101087410401, None, 94.9245414480393, None, None, 99.6553317990089, None, None]"
CC[C@@H]1CC[C@H](C)C1,"[None, None, None, None, None, None, None, None, 99.8216216840171, None, None, 97.3448436610282, None, None, 95.0098826720022, None, 94.9132462860322, None, None, 100.180556832003, None, None, 95.8024265390344, None]"
CC/C=C/[C@H](O)CCC,"[75.7516314620068, 99.5649705029517, None, None, None, None, 89.0454096269728, 88.6632566460102, 100.424657832993, None, None, 83.5088977200042, None, 106.366540554008, 108.559684509, None, 104.187201797017, 98.4222766140188, None, 96.4820187859951, None, 100.093333081009, None, None]"
O[C@@H]1CCC[C@@H]2O[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 102.836174920039, None, 94.0359887040355, None, 96.5410046320245, None, 95.7974064670114, None, None, None, 96.0848055890349, None, 98.1838231940145, None]"
COCC1CCCC1,"[84.5348749350178, 86.0854496740266, 82.2796075890046, None, None, None, None, None, 95.2301383310168, None, None, 93.9305671920163, None, 94.125722491023, None, None, None, None, None, None, None, None]"
O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1C[C@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 101.749329332037, None, 98.2264938060138, None, None, 101.793254962033, None, None, None, 104.676031308031, None, None]"
Cc1ccc2c(n1)CCC2,"[99.891275182984, None, None, None, None, None, None, None, None, None, None, 90.4905628540338, None, None, None, 109.967187196013, None, None, None, None, None, None]"
Nc1ccc2c(c1)OCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 112.657945788032, 113.402798971007, 114.55616051302, 91.0923439850125, None]"
CNCCOCCNC,"[85.3274188019786, 84.9289505869859, 79.7112132519973, 87.6228467240331, None, None, None, None, 91.3339349500446, None, None, 95.5871909520071, 90.3274105140176, None, 95.1937428090374, None, None, None, None, None, None, None, None, None]"
CC(=O)NC(=O)CN,"[91.486419637052, None, 105.919126636996, None, None, 83.0646213480202, 85.8156208040302, 98.8684355130338, None, None, 115.363764596049, 83.8257897650246, None, 99.4582939730427, None]"
CN[C@@H]1CCCCO1,"[85.9681054910019, None, None, None, None, None, None, None, 93.4254224470076, None, None, 97.7150739710209, None, 99.5787757010239, None, 99.037235434, None, 98.8778481480101, None, 94.4626948240283, None]"
C=CC1=CCCCC1,"[None, 113.912963788003, None, None, None, None, None, None, 109.127580153993, None, 106.819602052005, 108.290483148001, 78.1104377930082, None, 97.5205461810126, None, 97.2400496580074, None, 86.9225466800177, None]"
CCC(C)(C)NN,"[89.4288176260035, 79.4100089320087, 81.6577461700052, None, 66.0867378440101, 67.1158526040158, 99.4168783790403, None, None, 96.6583488150136, None, None, None, None, None, None, None, 79.3114900190077, 79.4238141300095, None]"
NCCCC(N)=O,"[89.5674971150101, 84.3133642579707, None, 89.9496500960083, 102.979246972035, None, 100.041249833998, None, 93.0476620289983, None, 97.1766712490247, None, 93.7623947800129, None, 114.739393141021, None]"
CCC(CC)(OO)OO,"[None, None, None, None, 76.8554197928952, 42.34556233799, None, None, None, None, None, None, None, None, None, None, None, None, 84.5016169579947, None]"
Cn1ccnc1CC(=O)O,"[None, None, None, None, None, 105.929794290005, 84.3058341499897, None, 113.773656789998, None, 94.4018264510036, None, None, 119.61764810701, 117.160950372006, 83.0771715280242, None, None]"
CCC(C)(OO)OO,"[None, None, None, 76.1795925999964, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1(N)CCCCC1,"[89.2160920750055, 80.322407017988, 86.5071357220321, None, None, None, None, None, None, 98.8853782560267, None, None, 96.4023251430179, None, 99.0817885730302, None, None, None, None, None, 97.7175840070145, None, None, None, None, None]"
CCCCC(C)(C)N,"[89.0397620460227, 86.2523670679619, 88.1003810730045, 79.516057952955, 81.5127915909788, None, 86.1055299620116, 100.016776982988, None, None, 96.932570247999, None, 96.0132695630015, None, 97.505485965015, None, None, None, None, None, None, None, 99.4576664640086, None]"
CCCCCCC(C)(C)N,"[89.1671463730221, 87.3812557589653, 87.5475456440092, 86.3684562329542, 87.9980971059774, 79.5373932590081, 81.5159291360066, None, 86.0841946560298, 99.9916766230158, None, None, 97.0279516160079, None, 96.9664557340204, None, 97.1076452590207, None, 95.8959253800124, None, 97.5123885640332, None, None, None, None, None, None, None, 99.4162508700062, None]"
C[C@H](N)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, 100.059447594987, None, None, None, 99.7237302800146, None, 94.9006961059925, None, None, None, None, 97.5324688520182, None, None, None, None, None]"
O=C(O)CN[C@@H]1C=CCC1,"[None, 111.259855735995, 85.9706155270312, 79.5079003360112, None, None, None, None, None, None, None, 76.6790897640194, None, 94.7017757530311, None, 112.528051425039, 112.210531871021, 84.5612303130226, None, 95.9065930330211, None]"
O=C(O)C1(NO)CCCC1,"[None, 108.239027410024, 85.5903450729925, 57.8111491520015, 62.0505999559275, None, None, None, None, None, None, 82.3279257820253, 71.0722968489786, None, None, None, None, None, None, None, None]"
N#CCCNCCN,"[None, None, 76.7744711319926, 83.6394195920314, None, 75.7503764440099, 87.5312304100147, 92.1220862540166, None, 89.0723925140117, None, 92.5105143250346, 90.3349406219986, None, 90.021186122006, None, 98.0903243530009, None]"
O=C(CO)Cc1cnc[nH]1,"[None, 85.1278709400187, 90.8758533800241, 75.4730174659968, 105.530071057015, None, None, None, None, None, 77.7188721770337, None, 106.327007487036, 74.1012827920358, None, 115.469813617031, 115.413337807031, 94.3202502810312]"
C=Cc1ccc(O)cc1,"[None, 115.388864956022, None, None, None, 113.168110604993, None, None, None, 108.963800305014, None, 101.837180591993, 110.254586318001, 111.639498681, 85.4158975710049, None, None]"
C=C[C@@H]1C[C@@H]1C,"[None, None, None, None, None, None, 110.033075641007, None, 104.86114646301, None, 107.843696740006, None, None, 97.9365846480145, None, None]"
C=CC#C/C(C)=C/C,"[None, 132.000910713028, None, 133.689537432045, None, None, 102.233766279991, 111.177652057024, None, None, 87.9598190570384, None, None, 106.015135514039, 79.1339049720281, None, None]"
O=C(O)C[C@@H]1CCC(=O)C1,"[None, 112.166606240989, 95.1196967469747, None, None, None, None, None, None, None, 112.507971137019, 92.8481141670027, None, None, 97.3567663319981, None, 90.5595888440022, None, 90.9373492620115, None]"
COC1CN(C(C)(C)C)C1,"[83.6852277490228, 89.6710360999983, None, None, 78.6544880960257, 80.5319950239939, None, None, None, None, 95.2916342130043, None, None, 97.014146418007, None, None, 100.876464313029, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc(N)cc1O,"[104.096840500996, None, None, None, 105.451632431928, None, None, 113.149285335005, None, 88.4304508070273, None, None, 110.644269407016, 112.603352505028, 91.0151603780291, None, 112.557544348036, 85.5169265200352]"
O=CCCCO,"[None, 84.3008140780023, 83.3262926010016, 86.9451370039963, 96.106140894981, 88.7567554869525, 87.614689107018, None, 96.8215011550297, None, 90.9354667350162, None, 104.55743210701]"
C=C[C@@H]1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 109.43945212699, None, 104.901307038998, None, 97.4628153530157, None, None, None, None, None, 100.095843117003, None, None, None, None]"
C[C@H](N)[C@H](N)C(=O)O,"[None, None, None, None, None, None, 113.479355068992, 101.296895343002, None, None, None, 104.489033626004, None, None, 102.075006502999, None, None]"
Cc1nn(C)c(C)c1C=O,"[108.361391664965, None, None, None, None, 111.225970250009, None, None, None, None, 91.4268062819885, None, None, 92.612170782992, None, None, 89.184089116015, None, None, 88.1085386900196]"
O=C(O)CCN1CC1,"[None, 111.630713555022, 95.4089783959934, 81.7637951909872, 79.4802899400453, None, None, None, 112.491028394026, 93.2923905390224, None, 93.93307722801, None, 104.851733828016, None, None, None]"
CCN(CC)CC(=O)NN,"[82.383774083027, 77.1578791309876, None, None, None, 83.8577927240151, None, 82.472880361016, 79.972256996016, 99.4218984510276, None, None, 91.5717608610506, None, None, None, None, None, None, 89.8128531340327, None, 83.7875117160142, 87.9993521240456, None]"
CNN=C1CCCC1,"[72.652992019947, 61.1978152249761, None, None, None, None, None, None, 91.2818517030335, None, None, 83.2735818450276, 81.9194174230223, None, 97.2237344240129, None, None, None, None, None]"
C=C(C=O)OCC,"[None, 94.7751943059884, None, None, 74.0121765139754, 89.8511311830074, None, None, None, 95.4001932700155, None, 101.658968036015, None, None]"
CCCC(=O)NCCO,"[89.6220903979792, 84.8913000470096, 89.7996754449946, None, 98.6695151600367, None, None, None, 100.202519647019, None, None, 97.6937386650391, None, 92.2017798970294, None, 106.738025882033, 93.3149808630367, None, 91.1186993630173, None, None]"
NC(=O)CCO,"[105.263379732011, None, 90.8099649349764, None, 98.7184608619844, 113.389621282004, None, 97.1936139919463, None, 93.1493184869913, None, 105.288480091948]"
C[C@H](O)C(=O)NN,"[None, None, None, None, 83.6375370650362, 82.4822929960279, 100.723979626022, None, None, None, 103.663859291019, 79.9553142530231, 85.8438587090302, None]"
NC1=CCCCC1,"[103.27794125603, None, None, None, None, None, None, 86.7506092140237, None, 109.551776238027, 81.4167827140429, None, 97.4759930420181, None, 97.3781016380156, None, 86.0427790620274, None]"
N=C1C=CCC=C1,"[None, None, None, None, None, None, None, 91.4600642590115, 112.084402562018, 108.822610780013, 65.2546609100064, None, None, None]"
N[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, 99.3767178030347, None, None, 84.4319634590279, None, 107.997436445028, 108.169373911022, 83.4191639330168, None, 98.0068656560332, None]"
CCCCCCCCNN,"[89.277587956993, 87.4979724330273, 87.7941566810286, 87.777213938, 87.6724199350149, 87.447144204013, 80.81437407403, 67.0518466860347, 66.58749002603, 100.107765788044, None, None, 97.0216765260237, None, 97.3442161520654, None, 97.26954258104, None, 97.292760414017, None, 97.2350295860201, None, 96.9840259860474, None, 90.9160139560297, None, 77.8675918100506, 80.0977587959488, None]"
CC1(C)CN1,"[95.2621412900074, None, None, None, None, None, None, None, None, None, None, 104.268150458009, None, 93.0451519929868]"
OCC1(CO)CCCCC1,"[96.2190925149812, 85.0833178009886, None, None, None, None, None, None, None, None, 102.827389794026, 91.4487690970044, None, None, None, None, 96.1387713630056, None, 96.250467965009, None, 96.7951457770249, None, None, None, None, None]"
COC(=O)[C@H](N)CC(C)C,"[None, 100.698251757015, None, None, None, None, 87.1823354060038, 87.7734488840096, None, 98.2616343100321, None, None, None, 101.46946031803, None, 99.0510406320365, None, 94.0830518790237, None, None, None, None, None, None]"
Oc1cncnc1,"[113.586659108006, None, None, None, None, None, None, 90.0663667700347, 104.586297521044, 108.537721694019, None]"
NCCC(=O)NCC(=O)O,"[86.8961913020485, 78.4041120050158, 89.021564285033, None, 97.0197939990285, None, 86.0521916970393, None, 110.474214468017, None, None, 88.1254814330125, None, 92.8010509920502, None, 108.580392306019, 80.8319443260213, None, None]"
C=CC(=O)N(CC)CC,"[None, 95.3292847529805, None, None, None, 81.8673341760111, None, None, 110.443466527023, None, 106.130597170033, 90.8055723720232, None, 100.444110612015, None, None, None, None, None, None, None]"
CNC1CCC(NC)CC1,"[83.162512751987, 83.0796815640535, None, None, None, None, None, None, None, None, 91.404843467044, None, None, 94.0560689920562, 89.7544947970373, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO[C@H](C)CC,"[86.5077632309948, 85.5577146049679, None, None, None, 89.5756547320251, 101.183943723038, None, None, 92.936592936029, None, None, 100.159849035019, None, None, 98.3093249940187, None, 100.154828963032, None, None]"
CN1CCC1=O,"[96.4594284620165, None, None, None, None, None, 91.4575542230179, None, None, None, None, 100.296018487925, None]"
C#CC(=O)N(C)C,"[None, 115.94232789398, None, None, None, None, 131.447447774999, 92.0712580250022, None, None, None, None, None]"
CC(C)=Cc1cccnc1,"[96.7687903990201, None, None, 115.313563875998, None, None, None, None, None, None, 85.4654707820225, None, None, None, None, None, 101.864790988031, 110.548260530008, 111.870421993023, 106.325752469004, 105.745934153005]"
C#CC(=O)NC,"[None, 118.077113512012, None, None, None, 131.49953102201, None, 92.0574528270014, None, None]"
C#CC(=O)NCC,"[None, 118.036952936042, None, None, None, 83.040776006009, 131.480078243023, None, None, None, None, None, None]"
O=C1N=CN=C2NN=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.664736146024, 105.234514318012, None]"
CCN(CC)CCCCO,"[82.5870869990487, 77.0737929249859, None, None, 81.8817668830103, 83.4800323060058, 92.6146808190213, 90.8902860870233, 99.8159741029957, 99.9126104889301, None, None, 94.3346829880305, None, None, None, None, None, None, 92.5092593070378, None, 95.6047612040698, None, 96.9030773250378, None, 92.0524327550498, None, 108.059559836014]"
Cc1cn(C)cc(C)c1=O,"[108.002456517015, None, None, 75.0143083869778, None, None, None, None, None, None, 89.3516340189844, None, None, 110.956141380013, 91.7211080030302, None, None, None, None, None, None]"
CC[C@H](O)CN(CC)CC,"[90.5715115150077, None, None, None, 80.3788828279881, 76.8591848469927, 82.0273489709638, None, None, 100.287860871017, None, None, None, None, None, 103.499451933006, 95.7829737600122, None, 92.0580803359998, None, 99.3748352760037, None, None, None, None, None, None, None]"
CCN1CCCC1=O,"[82.5174334999749, 95.7189678419241, None, None, None, None, None, None, 100.575259993005, None, None, 90.9310741720273, None, 90.9762548200203, None, 96.4882938760149, None, 93.9600601150132, None]"
C=CCN1CCCC1=O,"[None, 92.2425679819978, 82.3172581289452, None, None, None, None, None, None, 109.510360644025, None, 107.407577985019, 77.7138521050464, None, 91.4826545830258, None, 96.3226315000408, None, 93.8947991790353, None]"
CCc1c(C)cncc1C,"[78.4141521489905, 100.208794737003, None, 103.309316705986, None, None, None, None, None, None, None, None, None, 90.9486444240543, None, 90.0688768060283, None, None, 105.860768300036, None, None, None, None]"
Cc1c[nH]cc1C(=O)NN,"[107.87507218998, None, None, None, None, None, None, 79.4664847419731, None, None, 90.9141314289631, None, None, None, 95.4660817149919, None, 78.0734147619947, None, None]"
CC1=C[C@H](C)C(=O)C1=O,"[108.675773673992, None, None, None, None, None, None, None, None, 89.7664174680429, None, None, 109.776424460031, None, 100.732764752035, None, None]"
CC(C)CN1CCCC1=O,"[87.9830368900154, None, 80.3387222520181, 97.1829463389732, None, None, None, None, None, None, None, None, None, 95.096478914069, None, None, None, 92.5142793790251, None, 90.9781373470155, None, 96.5868127890515, None, 94.0190459610426, None]"
C=CCN(C)C=O,"[None, 92.8813721439901, 82.9014690079684, 95.157974795985, 96.7788305429948, None, 109.526048369021, None, 107.375575025993, 78.1185954099876, None, 92.9265527920187, None, None, 93.0715073710094]"
N#CCCOC1CCCC1,"[None, None, 79.1740655479624, 85.624230559014, 85.1755616240053, None, None, None, None, None, 92.6448012510166, None, 93.5647294450126, None, 92.2268802570017, None, None, None, None, None, None, None, None]"
CC1(C)C(O)C(C)(C)C1O,"[None, None, None, 97.4791305870102, None, None, None, None, None, None, None, None, None, None, None, None, 93.5145287250323, 98.4800074420158, None, None, None, None, None, None, None, None]"
CCC=C=CC#N,"[78.8904314800364, None, None, None, None, None, 100.80555579603, None, None, 85.6756862970268, None, None, None]"
C/C=C/C#CN(C)C,"[None, None, 116.74365688699, None, 110.468566886996, 63.3507986039621, None, 80.6907548010211, None, None, 107.941588143991, 97.5368614150071, 91.9313235179988, None, None, None, None, None]"
C=C(C)C#CC(C)(C)O,"[None, None, 133.649376856004, None, 115.440948202997, 69.8574394250139, None, 80.4560664350072, 111.285583605037, None, 89.1985218230499, None, None, None, None, None, None, None, None, None]"
O=Cc1cc(O)cc(O)c1,"[None, 98.9085960890038, None, None, 113.768009208976, None, None, None, None, None, 90.6857181530404, 115.102720852031, 91.3552702560264, 114.290096697014, None, None]"
CO[C@@H]1C=CCCC1,"[84.1251115580179, None, None, None, None, None, None, None, 94.7965296120058, None, None, None, 107.496684263008, 107.85938446502, 83.3884159920231, None, 96.8164810830067, None, 98.2390439860177, None]"
CC(C)N(C=O)C(C)C,"[None, None, 91.9746216390322, 93.6356379620119, None, None, None, None, None, None, None, 92.3693248000344, None, None, None, 90.5401360650156, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@H](O)[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.077645356013, None, None, None, 95.3688178199877, None, 95.7691685620114, None, None, 102.485397388998, None, 99.551792813985, None, None]"
COC(=O)c1cc[nH]c1,"[93.4273049740028, 100.304176105012, None, 115.804903423006, None, None, None, None, None, None, None, None, 118.725957817979, 118.372042742016, 98.4881650589952, 119.124426033007]"
CC(=O)[C@@H]1C[C@H](C)C1(C)C,"[84.8065863320095, None, None, None, None, None, None, 88.938105587994, None, None, 94.7224835500144, None, None, None, 100.319863830008, None, None, 98.7849768160305, None, None, None, None, None, None, None, None]"
CN[C@H](C)CC(=O)OC,"[83.362688122981, None, None, None, 93.7034089339835, None, 100.640520929018, 92.3304192420256, 91.3766055620082, None, None, 94.8536329310044, None, 100.346846717011, None, None, 92.1911122440207, None, 98.1712730140105, None, None]"
CCC[C@H](C)NC(C)=O,"[88.6682767180332, 88.0269625199759, None, None, None, 98.1367600190263, 88.4473935500202, None, 100.109020806041, None, None, 96.7518476560272, None, 97.6843260300272, None, None, 100.547649597039, None, None, 106.741163427025, 97.4113596150386, None, None]"
NCCc1ccccn1,"[87.0555785880385, 72.1748301620129, 98.4975776940071, None, None, None, None, None, None, 97.8619110770068, None, 90.2150864030159, None, 87.8732228150073, None, 111.852224232033, 110.24705621002, 112.492283412023, 105.616039790012]"
C[C@@H]1CCN=N1,"[None, None, None, None, None, None, None, None, None, None, 97.1465508170295, None, 85.0757876930432, None]"
C1CCC2=C(C1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.3705715299989, None, 97.4665804070062, None, 84.6679068430029, None, 84.7212451080109, None, 85.4071124449915, None, 90.8168675339947, None, 93.4505228070156, 77.2789883680029, None]"
CC1CN=NC1,"[86.3810064129938, None, None, None, None, None, 99.6854522310042, None, None, 94.2568718720129, None, None, None, None]"
CCC1(CC)CCCC1,"[87.7219931459968, 81.7173595249974, None, None, None, None, None, None, None, None, None, None, 95.7911313770273, None, None, None, None, None, None, 94.8492403680154, None, 94.3974338880147, None, None, None, None, None]"
CC1(C)CC(C)(C)N=N1,"[73.020084785019, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.3850042369981, None, None, None, None, None, None, None]"
CCCC[C@@H]1CCC[C@@H]1C,"[89.1897366970364, 86.8497556359874, 87.2959145350024, None, None, None, None, None, None, None, None, None, None, 97.0135189090443, None, 96.5428871590198, None, 97.183573848043, None, None, 95.3361873520345, None, 94.8297875890289, None, 95.4773768770347, None, None, 99.4708441530467, None, None]"
CC1(C)CCN=N1,"[73.1512341659732, None, None, None, None, None, None, None, None, None, None, None, None, 97.3586488589933, None, 85.1159482690132, None]"
C1CN=NC1,"[None, None, None, None, None, 96.6301109100136, None, 84.696144748003, None, None, None]"
COC(=O)CC1CCCC1,"[93.5063711080172, 101.035224090021, None, 94.4413595180108, 81.6339008280297, None, None, None, None, None, None, None, None, 92.2557456710715, None, 93.215206932039, None, None, None, None, None, None, None, None]"
CCCCC(OC)OC,"[89.3372013119851, 87.6241017419942, 88.9782661639283, 87.5795486029997, 88.841469202024, None, None, None, 100.507489020998, None, None, 97.4797580959729, None, 97.8744612569752, None, 97.5324688520182, None, 94.9119912679997, None, None, None, None, None, None]"
N#CC(C#N)=C1NCCO1,"[None, None, None, None, None, None, None, None, None, None, 91.2241208750009, None, None, None, None]"
C=CCNN(C)C,"[None, 92.1220862540166, 50.9581233630039, 62.9592329880233, 63.8233128809819, None, 109.556796310015, None, 107.113903773011, 76.9031104770245, None, 79.5135479170327, 92.9503981340298, None, None, None, None, None]"
CCC[C@H](O)CCCCO,"[88.0219424480242, 86.8070850238812, None, None, None, 87.1741777890244, 86.772572029004, 85.5997577080044, 94.9502693170101, 100.046269906021, None, None, 95.6442942710056, None, None, None, None, 101.990292787999, 93.1681437570151, None, 92.1955048070096, None, 93.2591325619994, None, 90.1360202690015, None, None]"
CCN[C@H](C)C(C)C,"[81.2586504460141, 81.4720035059748, None, None, None, 86.2347968160063, None, 100.384497257023, None, None, 89.2148370570444, None, 92.4251731010361, None, 98.7554838930336, None, None, 92.9685958950195, None, None, None, None, None, None]"
CC(C)N[C@H](C)C(C)C,"[80.9172855500199, None, 81.0214520439709, None, None, None, 86.7437066150055, None, None, None, None, 89.0316044290076, None, None, None, 92.5908354770102, None, 99.3578925330108, None, None, 93.31937342599, None, None, None, None, None, None]"
CN[C@H](C)C(C)C,"[81.4469031460025, None, None, None, 86.245464469015, None, 90.40333910304, None, None, 92.5331046490133, None, 98.8176072840195, None, None, 92.961693296037, None, None, None, None, None, None]"
CCCC=C(C)C,"[89.612677763003, 72.5356478369936, 98.8533752970362, None, 98.1869607390422, None, 100.088313009022, None, None, 97.0455218680348, None, None, None, 105.735894009031, 87.1948855860435, None, None, None, None, None]"
CC(C)/C=C/CC(C)C,"[73.9136576010101, None, 97.6987587369907, None, 100.021169546013, 72.8186543959568, 88.2221178189112, None, None, None, None, 81.5880926710027, None, None, None, 106.690335198011, 106.067218761015, 84.8141164399905, None, 95.4974571650197, None, None, None, None, None, None]"
N#CCc1ccccn1,"[None, None, 92.1848371540008, None, None, None, None, None, None, 84.5518176780107, None, 112.910831915036, 110.813069328017, 112.840550907035, 106.46443195801]"
O=C1CC[C@@H]2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 94.0610890640078, None, 96.7587502550098, None, None, 98.8596503869847, None, 97.9830203139864, None, 98.7215984070122, None, 91.1896078800167, None]"
C1CC[C@@H]2CNCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 98.3770959659902, None, 97.6485580170105, None, 97.9585474630125, None, None, 90.7773344669875, None, 94.333427969998, 90.6995233510056, None, 97.4759930420181, None, None, 97.3291559359965, None]"
NC[C@H](O)c1ccco1,"[90.9749998020234, None, None, None, None, None, None, None, None, 100.37382960405, None, 92.3272816970336, None, None, 104.682306398015, 119.296991008035, 118.057660733025, 117.907686082047]"
CN[C@H](CO)c1ccco1,"[84.7250101620371, None, None, 98.8514927700053, None, None, None, None, None, None, 93.6318729080214, None, None, 96.4663310610347, None, 92.8324264420066, None, 104.489661135002, 118.385220431019, 119.210394766004, 118.830124312001]"
c1coc([C@@H]2CO2)c1,"[None, None, None, None, None, None, None, None, None, 118.267248738995, 118.121666651006, None, 103.015014985016, None, 119.192197005014]"
O=C(O)Cc1ccco1,"[None, 111.394142661977, 78.6469579879734, 105.03935901897, None, None, None, None, None, 112.382469337014, 77.7201271949949, None, 118.38020035896, 118.408438263996, 118.019382684015]"
CNC[C@H](O)c1ccco1,"[83.8427325080175, 86.6364025760267, None, None, None, None, None, None, None, None, 92.7715580690176, None, None, 94.0799143340316, 91.2492212350445, None, None, 103.559692797032, 119.320208841048, 118.061425787016, 117.923373807043]"
N[C@H](CO)c1ccco1,"[None, None, 98.6538274349693, None, None, None, None, None, None, 100.879601858021, None, None, 92.3373218410082, None, 106.532830439016, 118.425381006989, 118.28356397299, 117.950356694011]"
N#CCc1ccco1,"[None, None, 101.60060969902, None, None, None, None, None, 77.6956543440567, None, 118.668854499016, 118.724075291019, 117.440191877015]"
CC1(CO)CC1,"[97.8594010410488, 93.7680423610343, None, None, None, None, 98.5917040440191, None, None, 93.8922891430416, None, 103.453016267052, None, None, None, None]"
CC/C(C)=C/CO,"[76.0377755659977, 94.8498678770138, 97.0618371019936, None, 96.4732336600173, 79.3422379600015, 99.8680573500426, None, None, 85.510023921017, None, 87.5688809500267, None, None, 107.499194299037, 79.3529056130459, None, 103.801283762028]"
C[C@H](O)/C=C\C(C)(C)C,"[None, None, None, None, 91.7236180390239, 71.9062563099776, None, None, 101.518406020014, None, None, None, 104.541744382014, 104.803415635031, 103.756103114035, 98.7975269960345, None, None, None, None, None, None, None, None]"
C=C(CC)[C@H](C)O,"[None, 97.2764451799869, 75.9348640899722, None, None, None, 109.002078354024, None, 84.1263665760147, None, 99.8668023320101, None, None, None, None, None, None, 103.654446656007]"
CC1=C(O)C(=O)[C@H](C)CC1,"[104.184691760988, None, 117.106357089001, None, None, None, None, None, None, None, 80.6675369680084, None, None, 90.2853674110168, None, 100.684446559015, None, None, 97.8757162750076, None, 78.1248705000074, None]"
C=C=CC#CC(C)(C)O,"[None, None, None, None, 114.319589619975, 70.1950392668749, None, 80.5037571189938, 85.2521177219904, None, None, None, None, None, None, None, None, 105.595331992993]"
C=CCC#CCO,"[None, None, 110.052528419976, None, 119.53481691897, 82.2425845579911, 109.787092113004, None, 106.675274982013, 76.980294084008, None, 82.0436642049939, None, None]"
CC1=NN(C)C(=O)C1,"[106.061571179993, None, None, 88.6550990289951, None, None, None, None, 84.9540509470296, None, None, 92.5676176440331, None, None, 77.1905095990479, None]"
C=C=CC#CC(=C)C,"[None, None, None, None, 131.385951893011, None, None, None, None, None, 111.315704037033, None, 89.348496474028, None, None]"
C=C=Cc1ccc(C)cc1,"[None, None, None, None, None, None, 103.074628339972, None, None, None, None, None, None, 111.261110754028, 110.794244058029, 88.5201845940147, None, None, None, None]"
C#CC=C(CC)CC,"[None, 138.562772325976, None, 98.9857796959872, 72.173575144016, None, None, 124.843543059014, None, 80.7560157370347, None, 99.8680573500069, None, None, None, None, None, None, None]"
CNCCCCCO,"[82.1039050689845, 82.910881643016, 80.7974313310014, 86.6163222880418, 87.9359737150272, 85.7271420350039, 94.9465042630196, 91.3056970450446, None, None, 89.7256293830389, 86.8616783070287, None, 91.5008523440156, None, 91.3377000040351, None, 91.6194515450372, None, 88.2415705980404, None, 103.364537498025]"
NCCOCCN,"[88.6532165020355, 80.163019731998, 87.8016867890096, None, None, None, 100.579652556029, None, 90.6323798880324, None, 94.4350844280267, None, None, None, None, None, None, None]"
NC1[C@@H](O)CCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 100.078900374045, None, None, None, 102.966696792031, 99.7249852980471, None, 97.3542562960401, None, 99.3459698620409, None, None, 102.974226900048]"
OCC1(CO)COC1,"[96.3376917160028, 89.9251772450344, None, None, None, None, None, None, 104.544881927041, 92.1070260380189, None, None, None, None, 94.265029489028, None, None, None]"
O=C(O)C1=NCCCC1,"[None, None, 97.693111156005, None, None, None, None, None, None, 115.290973551983, 83.7988068780214, None, 97.8462233520108, None, 101.422397143006, None, 90.3920439409971, None]"
COC(=O)/C=C/C(=O)O,"[96.3320441349814, None, None, 104.544254418007, None, 105.621059862, None, None, None, None, None, None, None, 114.930155876967]"
NC1(C(=O)O)CCCCC1,"[82.2557622469935, 86.6834657509793, None, 108.575999742994, None, None, None, None, None, None, 99.6245838580152, None, None, None, None, None, None, 97.3749640929878, None, None, None, None, None]"
CC(C)=C1CCCC1=O,"[96.7769480160352, None, None, None, None, None, None, None, None, 82.8399731260166, None, None, None, None, None, 82.4534275820295, None, 95.8632949120234, None, 89.6384056320451, None]"
CC1=CC(=O)CC1,"[105.922264181988, None, None, None, None, None, None, 87.6077865079284, None, None, 115.376942285016, 92.0662379530149, None, None, None]"
Nc1ccc2c(c1)CCN2,"[103.90356772902, None, None, None, None, None, None, None, None, None, None, 85.7472223230245, None, 111.67401167602, 111.764372972041, 111.741782648027, 83.5509408230408, None, 89.069882478018, None, 80.4968545200113]"
Nc1cccc2c1NCC2,"[106.353990374004, None, None, None, None, None, None, None, None, None, None, 89.1702839180142, None, 111.64326373499, 111.426773130002, 111.953253180992, 79.4194215669849, None, None, 85.0042516670098, None]"
CC(=O)O[C@@H]1CCCCO1,"[93.9795128939998, None, 102.598976517996, None, None, None, None, None, None, None, 97.3046830850226, None, None, None, 101.153823291007, None, 97.848105879006, None, 100.489291260008, None, 96.6514462159954, None]"
C=C(C)C(=O)OCCCO,"[None, None, 105.533208602007, None, 102.540618181001, 97.6014948420223, 92.472863784987, 90.9091113570114, 99.0648458300016, 110.477979522007, None, 88.7347926720079, None, None, 99.3867579470093, None, 98.3557606600084, None, 94.1589804680104, None, 106.357755427994]"
O=C(O)[C@@H]1CNCCN1,"[None, 112.192961618994, None, None, None, None, None, None, None, None, None, 92.0838082050419, None, 95.8607848760298, 95.7635209810256, None, 94.5561936650419, None, 98.1449176360414]"
NCc1cc(=O)[nH]o1,"[None, None, None, None, None, None, None, None, None, None, 77.8895546250308, None, 120.958007331051, 88.9795211820321]"
CC(C)N1OC1(C)C,"[None, None, 65.4906042939814, None, None, 93.2566225260414, None, None, None, None, None, 92.1647568660158, None, None, None, None, None, None, None, None, None]"
C=Cn1cncn1,"[None, 111.437440783011, None, None, None, None, None, 112.893261663009, None, None, 116.983365325027, 116.628195230996]"
C1CN[C@@H]2CCCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.8581460230163, None, 92.3825024890011, None, 94.5536836290126, None, 97.8010427040178, None, None, None, None, None, None, None, None, None]"
CC#CCOC,"[None, None, 119.047869934986, 72.3354724659996, None, 91.6250991260229, None, None, None, None, 96.6445436170485, None, None]"
CC(C)CCC[C@H](C)CO,"[87.2990520799945, None, 84.7839960079952, 86.742451596973, 85.9153947349923, None, None, None, 95.129736890985, None, None, None, 94.9170113400227, None, None, None, 96.2849809600289, None, 95.6392741990183, None, 94.9163838310243, None, None, 98.9656994080023, None, None, 93.8376958600011, None, 103.460546374997]"
CC#CCOCCCC,"[None, None, 118.875304959994, 73.6105707539549, None, 86.9733749089964, 88.3771125419836, None, None, None, None, 82.6046572510044, None, 94.6904805909882, None, 98.1926083199923, None, 96.7863606510114, None, 100.217579863016, None, None]"
CCNC(=O)C(C)C,"[83.7335459420078, 97.2237344240129, 97.8631660950037, None, 85.6336431940259, 82.2670574090006, None, 100.997573550044, None, None, 91.5184225960426, None, 106.832779741044, 89.4558005130424, None, None, None, None, None, None]"
C=C1C=C(OC)CCC1,"[None, None, None, 102.939086395994, 56.9269889710223, None, None, None, None, 111.002577046003, None, 110.066961127011, 97.0988601330072, None, None, 85.6807063690141, None, 97.9409772109856, None, 87.2651665940087, None]"
CC(C)C[C@](C)(N)C#N,"[86.4676026549892, None, 87.0963666730069, None, None, None, None, None, None, None, None, 92.7790881769986, None, None, None, 97.7219765700034, None, 102.049906143027, None, None, 100.77104280101, None]"
COC(=O)CNC(=O)CN,"[None, 99.3880129649705, None, 84.5455425879195, 94.320877789994, None, None, 84.07742087396, 85.9812831800043, 96.8177361010392, None, None, 79.7206258870449, None, 110.095826541045, 85.0337445900424, None, 98.4599271540308, None]"
CC1OCCOCCO1,"[None, None, None, None, None, None, None, None, None, 102.738283516037, None, None, 93.6268528360341, None, None, None, None, None, None, None, None]"
C1=CC1,"[None, None, None, 109.831645251998, None, 99.1847000489933, None]"
C=C[C@](C)(O)[C@](C)(O)C=C,"[None, None, None, None, None, None, None, None, None, 109.927654129006, None, 106.121184535021, 101.696618575992, None, None, 106.87043028102, 101.692226013003, None, None, 106.846584939009, 106.146284894993, 109.90569131399, None]"
C=C/C=C/CC(C)C,"[None, 115.102720851995, None, None, 67.5707966290086, 88.3639348530168, None, 110.187442855028, None, 107.019777423035, 108.095955358029, 106.685315126023, 79.1420625890431, None, 95.4667092240259, None, None, None, None, None, None]"
NC1=CC(=O)C=CC1=O,"[115.368157159003, None, None, None, None, None, None, None, None, 95.3399524059893, None, 113.767381700014, 111.91811267701, 112.058674693012]"
Cc1ccccc1[C@@H]1CO1,"[102.602114062988, None, None, None, None, None, None, None, None, None, None, 90.1077823640371, None, None, 110.944218709043, 111.140001517012, 111.198359854043, 112.323483491021, None, 103.084668484018, None]"
C=C/C=C/C(C)C,"[None, 114.927645841009, None, None, 68.5290028720149, None, 110.216935778024, None, 107.043622765046, 107.998691463025, 107.261368388032, 76.6696771290431, None, None, None, None, None, None]"
n1nc(-c2nn[nH]n2)n[nH]1,"[None, None, 131.000033857987, None, None, None, None, None, None, None, None, 111.184554656007, None]"
Cc1ccc(O)c(O)c1C,"[102.661727418016, None, None, None, 113.86527310398, None, 113.846447833992, None, 103.874074806023, None, 89.4683506930107, None, None, 111.700994563023, 111.886737227018, 77.6253733360201, 77.4226879289968, 90.1416678500229, None, None]"
Cc1cc(C)c(O)c(O)c1,"[102.984267044022, None, None, 103.909842818968, None, 114.425638640992, None, 113.870920685002, None, None, 88.7341651629025, None, None, 111.67401167602, 90.3656885629923, None, None, 75.8514053930045, 78.0150564249993, 111.945723073011]"
Cc1ccc(C)c(O)c1O,"[103.982006354, None, None, None, None, None, 114.376692939009, None, None, None, 90.0839370219903, None, None, 111.64577377102, None, None, None, None, 77.3122463450259, None]"
Cc1cc(O)c(O)cc1C,"[103.468076483014, None, None, 113.608621922986, None, None, None, None, None, None, 88.6958871139991, None, None, 111.524664533969, 76.9131506209991, None, None, None, None, None]"
C[C@H](ON)C(=O)O,"[None, None, 57.8795476330072, None, None, 111.918112676974, 101.754349404024, None, None, None, 83.7115831270276, None, None]"
C=C/C(C)=C/C,"[None, 111.845321633015, 99.1407744190061, None, 101.591197064008, 109.203508743015, None, 99.7845986530036, 89.5900874390065, None, None, 106.513377660012, 80.8338268529987, None, None]"
CCCCC1(C(=O)O)CC1,"[89.2380548899858, 88.0106472860171, 86.2611521940467, None, 103.479999154055, None, 110.550770566038, None, None, None, 100.166124125039, None, None, 97.0787798449509, None, 97.6002398240611, None, 97.3749640930592, None, 111.812063656063, None, None, None, None]"
COC(=O)C1(OC)CC1,"[None, 99.0265677809199, None, 98.3689383490108, None, 73.8942048219879, None, None, None, 98.2773220350281, None, None, 96.1582241419922, None, None, None, None, None, None]"
CC(C)Oc1cccnn1,"[None, None, 78.0225865329803, 107.037975183954, None, None, None, None, None, None, None, None, None, 96.8133435380146, None, None, None, 112.519893807989, 110.995046937986, 108.562194544993]"
COCc1ccccc1C,"[86.1871061320197, 74.0460620000325, 98.1097771320231, None, None, None, None, None, 102.63599954901, None, None, None, None, 82.503000793047, None, 110.653682042028, 111.289348658992, 110.993164411026, 111.23601039402, 90.1422953590213, None, None]"
C#C/C=C/OCCCC,"[None, None, None, 105.68757581601, 61.8548171479581, None, 88.7925234999692, 89.2336623269612, 122.39688546802, 101.622572514, 109.69986836201, 96.2322702040193, None, 98.3588982050005, None, 96.9877910400023, None, 100.363161951005, None, None]"
CCOCC#CCOCC,"[None, 87.2243785090047, 73.9243252540189, None, None, None, None, None, None, 101.343331009028, None, None, 94.1025046580103, None, 83.2183610530244, None, None, None, None, None, None, None, None]"
C#C/C=C/OC,"[None, None, None, 104.256855295984, 60.5922690399711, 122.876302344023, 101.525936127995, 110.03495816802, None, None, None]"
CO[C@@H]1CC1(C)C,"[70.7428546240256, None, None, None, 96.2071698440113, None, None, 95.3079494470344, None, None, None, 107.278311131024, None, None, None, None, None, None, None]"
CCO[C@@H]1CC1(C)C,"[87.5538207339933, 72.1585149279827, None, None, None, 96.2441928750248, None, None, None, None, None, 93.6914862630136, None, None, 107.278938640023, None, None, None, None, None, None, None]"
O/N=C1/CCC/C(=N/O)C1,"[62.6862665729991, None, None, None, None, None, None, None, None, None, 82.5331212250066, 83.5634910030091, None, None, None, None, None, None, 78.0727872530319, None]"
C#C/C=C/CC,"[None, 137.916438056003, None, 101.893028892995, 71.6339174040052, 127.426370103003, 100.216324845002, 108.015006697001, 79.0134232440112, None, 100.536981944012, None, None]"
CCCCC#CCOCC,"[89.7413171079636, 89.7846152289613, 79.1665354399814, None, None, 119.00394430499, 72.8933279669823, None, 88.9412431329861, 100.06070261302, None, None, 97.4923082760126, None, 98.6908504660185, None, 88.0708881500076, None, 82.5092758829955, None, 95.0305904690213, None, 101.315093103992, None, None]"
COCCC=O,"[85.2351749789975, 84.3704675770048, 78.5453015299804, 83.8402224720238, None, 95.8551372950083, None, None, 92.9842836200156, None, 88.8766097060422, None, 88.14681673903]"
CCOCCC=O,"[88.050807862094, 86.6006345630814, 84.5869581821003, 78.4844331570984, 83.902345863081, None, 101.436829850112, None, None, 94.1075247301046, None, 92.9886761831115, None, 88.8314290581206, None, 88.256003305111]"
CCOC#CC(C)C,"[91.0383782109704, 53.0521208959962, 113.54273347801, None, 112.440200165011, 77.1647817300415, None, 101.714816337017, None, None, 96.4330730840117, None, 85.0337445900424, None, None, None, None, None, None]"
C#CC=C1CCCCC1,"[None, 139.466385286013, None, None, None, None, None, None, None, 124.935786882031, 101.40294436402, 81.9187899140239, None, 97.9434872470149, None, 97.5914546980119, None, None, None, None, None]"
C#C/C=C/OCC,"[None, 143.821297746004, None, 104.485896081012, 61.9702788039876, None, 122.521759759026, 101.557939087021, 109.642137534013, None, None, 101.659595545014, None, None]"
C#C/C=C/C1CCCCC1,"[None, 137.748893152998, None, 101.237909497008, None, None, None, None, None, None, 127.329106208016, 100.028072145031, 108.048264674007, 78.1110653020066, None, None, None, None, 97.5638443020103, None, None, None, None, None]"
C#C/C=C/CCCCCC,"[None, 137.960363685927, None, 102.207410901986, 70.2163745729637, 88.1945074229809, 87.5550757519902, 87.6109240529562, 89.313355969974, 127.262590254006, 100.255230402992, 107.936568072003, 79.4376193280103, None, 97.5644718110087, None, 96.945120428003, None, 97.3586488589933, None, 97.1208229480231, None, None, None, None]"
CCCOCCO,"[90.2790923210326, 85.9875582699884, 86.6326375220006, 88.6218410520078, 85.3412240000151, 97.6975037189939, 100.016776983024, None, None, 98.1361325100279, None, 94.1627455220365, None, 95.5777783170309, None, None, None, 104.708034267022]"
CC1=CC[C@H](C)CC1,"[100.813713413009, None, None, None, None, None, None, None, 88.0545729160132, None, None, 108.111015574027, 83.5057601750122, None, None, 100.41775523401, None, None, 97.4941908030078, None, 85.0362546260004, None]"
C=C1CCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, 111.470071251, None, 86.593104455029, None, 97.8637936040021, None, 97.4358324660125, None, 98.0576938850119, None, None, 100.60161537101, None, None]"
CC1=C[C@H](C)CCC1,"[100.521294218998, None, None, None, None, None, None, None, 88.0715156590061, None, None, 108.271657878013, None, 100.726489662015, None, None, 97.7571170740217, None, 97.2933879230154, None, 84.9640910910042, None]"
CC1=CCC[C@H](C)C1,"[100.607262952031, None, None, None, None, None, None, None, 88.0269625200115, None, None, 108.316838526006, 83.0627388210249, None, 97.5443915230238, None, None, 100.419637761005, None, None, 85.497473741013, None]"
C=C1CCC(C)CC1,"[None, None, None, None, 88.6281161419919, None, None, None, 110.257096353994, None, None, None, None, None, 95.563345609996, 100.459798337011, None, None, None, None, None, None]"
CC[C@@H]1C=CCCC1,"[89.6779386990166, None, None, None, None, None, None, None, 99.4790017700261, None, None, 97.4013194710283, None, None, 107.172889619005, 107.822361434006, 83.4153988789549, None, 97.2187143520256, None, 96.9796334230228, None]"
CC#CC#CC,"[124.052254210014, None, 162.994207731983, None, None, 87.5048750320099, None, None, None, None, None]"
C#CC1=CCCCCC1,"[None, 134.013332075977, None, None, None, None, None, None, None, 125.496779928006, 106.982754391915, 79.9120161319897, None, 97.1139203490048, None, 97.1051352229913, None, 97.0379917600182, None, 86.1883611500165, None]"
C#CC1(C)CC1,"[None, 130.996268803996, 89.0799226220105, None, None, None, 131.564791958005, None, None, None, None, None, None, None]"
C#CC1(O)CCCCCC1,"[None, 115.545742205982, None, None, None, None, None, None, None, None, 131.166951251993, 104.696111596016, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC(=C)C(C)(C)C,"[None, 133.803116561008, None, 86.3828889400247, 74.3020856719925, None, None, 129.011457837014, 109.852353049018, None, 100.783592981014, None, None, None, None, None, None, None, None]"
CN1CCC(C(=O)O)CC1,"[87.5375054999989, None, None, None, None, None, 111.043365131007, None, None, None, 92.340459386036, None, None, None, None, None, None, 88.7937785180374, 112.341053743012, None, None, None, None]"
NC[C@H](N)CO,"[88.6538440109983, None, None, None, 97.9786277509975, 99.4928069679912, None, 90.1968886419905, None, None, 100.886504457004, None, 90.621712234988, None, 103.88725249499]"
CC(C)[C@H](C(=O)O)N(C)C,"[86.2724473560182, None, None, None, None, 108.734759520021, None, 78.6676657850281, None, None, None, None, 92.7357900560366, None, None, None, None, None, 93.8351858240431, None, None, None, None, None]"
NC(=O)[C@@H]1CCCN1,"[103.298649053049, None, None, None, None, None, None, None, 115.348076871018, None, None, 96.6062655680381, None, 98.6939880110462, None, 92.7665379970303, None, 92.2400579460398]"
CCOC(=N)OCC,"[None, 78.9356121279937, 105.645532713009, None, None, None, None, None, None, None, 96.8271487360155, None, 100.324256393032, None, None, None, None, None]"
CN[C@@H](C(=O)O)[C@H](C)O,"[86.6677780260189, None, None, None, 110.166735058008, None, None, None, 94.1784332470326, None, None, 96.3540069500329, None, None, None, 101.065972031014, None, None, 108.687068836035]"
CN(C)[C@H](CO)C(=O)O,"[82.2494871569737, None, None, None, 97.1917314649867, None, None, 110.325494835, 93.0859400780086, None, None, None, None, None, None, 94.7852344499987, None, 108.273540405009, None]"
C=C(C#N)C(C)C,"[None, None, None, 94.901323614991, None, None, 111.379082446015, None, 82.6711732050148, None, None, None, None, None, None]"
NCC1(O)CCCCCC1,"[90.5062505790298, 78.4819231209977, 97.9717251519793, None, None, None, None, None, None, None, 98.5214230360182, None, 93.0250717050196, None, 105.806175016996, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1CCC[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 100.673778906006, None, None, None, 97.4941908030078, None, 97.6673832869986, None, 97.4891707310205, None, None, 100.70640937403, None, None]"
CCc1cc(CC)[nH]n1,"[80.2056903439973, 106.160090092923, None, None, 108.447360397998, 78.0978876129685, None, None, None, 100.055055031998, None, None, None, None, 118.518879848002, None, None, 99.7544782210083, None, None, 102.934066324006]"
CCn1cccn1,"[84.6296287940282, 98.8464726979823, None, None, None, None, None, 101.232889425021, None, None, 91.2065506230452, None, 117.902038501026, 119.046614917025, 115.375687267019]"
CNNCc1ccccc1,"[61.8504245850049, 61.7355904380095, 51.3082733849759, 90.8168675339947, None, None, None, None, None, None, 88.7140848750245, None, None, 73.26606831304, 73.6438287310493, 76.9451535800253, None, 110.996301956019, 110.953631344019, 111.145021589, None, None]"
CC(C)(C)C(CO)CO,"[84.7814859720372, None, None, 81.8761193020246, 84.9521684199986, None, None, None, 100.130983621021, None, None, None, None, None, None, None, None, 94.5712538810039, None, None, None, None, None, None]"
Cc1cn[nH]c1C,"[109.928281637968, None, None, None, None, 111.115528665967, None, 89.9923207080076, None, None, None, 105.206276413012, 88.3231467680128, None, None]"
C[C@@H]1CCC[C@@H]1C#N,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.6085262580246, None, 95.2546111819907, None, 96.3056887570122, None, None]"
COc1nc(N)nc(N)n1,"[92.4766288390132, 107.92590041903, None, None, 115.14539146403, None, None, None, None, None, None, None, None, 111.093565851023, None, None, None]"
O=c1cncc[nH]1,"[None, None, None, None, None, None, None, 106.424271382005, 111.742410156954, 111.554784966035, 95.0713785540253]"
O=C(O)C(CO)(CO)CO,"[None, 111.16321934999, 89.8153631700263, 78.7919125669641, 98.1518202350239, None, None, None, None, None, 96.3038062300527, None, 102.234393788989, None, None, None, None, None, None]"
CCC[C@H](CC)CO,"[88.8107212610303, 85.7773427549841, None, None, 87.4483992219741, None, 94.3139751910114, 99.324007047025, None, None, 96.7926357409956, None, 95.2759464880082, None, None, 95.2677888710288, None, None, None, None, 93.1731638290024, None, 103.310571724019]"
CCO[C@]1(C)CCC(=O)O1,"[87.9246785529844, 87.462831929009, None, None, None, None, None, None, None, None, 101.458165156023, None, None, 93.9161344850171, None, 101.514640966023, None, None, 99.7883637070298, None, 94.2123187330184, None]"
CC1=CCC(=O)N=N1,"[None, None, None, None, None, None, None, None, 88.3382069840461, None, None, None, 67.5820917910157, None]"
COC(=O)/C=C/C(C)=O,"[95.3437174600154, None, None, 102.896415783994, None, 95.1893502459772, None, None, None, None, None, 113.090926998009, None, 93.9958281280299, None, None]"
C=CC[C@H](C)OC(C)=O,"[None, 100.462935882003, None, None, None, 101.704148684008, 94.2537343269852, None, 109.506595589999, None, 105.970582375009, 85.665018644018, None, None, 101.503345804016, None, None, 97.2344020770217, None, None]"
CO[C@]1(C)C=CC(=O)O1,"[85.292278297996, None, None, None, None, None, None, None, None, 96.1563416150326, None, None, 101.202141484027, None, None, 115.375687267019, 117.361753251927]"
CCO[C@]1(C)C=CC(=O)O1,"[88.3124791150397, 86.6182048150013, None, None, None, None, None, None, None, None, 101.500208259024, None, None, 94.1495678330341, None, 101.236026970049, None, None, 115.323604020044, 117.324102712022]"
CC(=O)/C=C/C(=O)O,"[None, None, 94.5982367680071, None, 103.382107749981, None, None, 93.9180170120123, None, None, None, None, 113.984499814]"
CCC(=O)C(C)(C)O,"[84.022200082028, 84.805331313977, None, 80.4836768309732, None, None, 88.365189870978, 100.557062232015, None, None, 88.8565294180216, None, None, None, None, None, None, None, 105.378213879006]"
CC1=CO1,"[78.7674397160081, None, None, None, None, None, None, 79.5537084930026]"
Cc1cc(O)ccc1N,"[104.081780284998, None, None, 111.665854059005, None, None, None, 105.279067457043, None, 89.2512325790238, None, None, 111.523409516043, 79.437619328046, 111.722957378039, 111.487013994028, 87.5105226130313, None]"
Nc1cccc(/C=N/O)c1,"[106.067218761015, None, None, None, None, 114.206638000046, None, 63.6733382300039, None, None, 92.8387015320265, None, 112.022906680031, 110.726473086022, 112.267635190019, 103.234643135032, 81.4776510870319, 112.321600964025]"
C=CCc1ccccn1,"[None, 89.8718389800264, 84.5562102410353, None, None, None, None, None, None, 109.600721940011, None, 106.30127961803, 77.4358656180348, None, 112.017259099009, 110.193717945012, 112.491028394026, 105.889633714035]"
Cc1cccc(O)c1N,"[103.279196273991, None, None, None, None, 112.625315320008, None, 106.370933117032, None, 89.7858702470295, None, None, 111.70601463501, 110.869545138018, 110.865152575029, 76.1519822040304, 82.8700935580119, None]"
NC(=O)c1ccc(N)cc1,"[None, None, 102.303419778993, None, None, None, 107.504214370989, None, None, None, 109.79273969399, None, 108.640005661011, 112.070597364017, 94.1596079770088, None, None, None]"
C=CCOC(=O)CC(C)C,"[None, 98.6588475069566, 80.2621661539617, 100.884621929973, None, 94.3459781500019, 83.963841744997, 88.4988492879972, None, 110.354360248999, None, 107.752080426005, 82.607167286998, None, 93.1838314820112, None, 95.1109116209968, None, None, None, None, None, None]"
CN(C)c1cccc(N)c1,"[73.3200340869751, None, 94.815354881994, None, None, None, None, None, None, None, 89.584439858003, None, None, None, None, None, 110.459781761018, None, 112.873808884022, None, None, 110.347457650016]"
Cc1ccc(O)cc1N,"[104.544254418007, None, None, None, 112.337916197949, None, None, 106.436821562044, None, 89.1288683240117, None, None, 110.581518507031, 112.292735550027, 86.4399922590232, 112.558171857035, 92.1666393930111, None]"
NCCCOC1CCCC1,"[86.4770152900011, None, 85.2841206809809, 84.9427557849867, 82.6492103899989, None, None, None, None, None, 99.364167622995, None, 89.8730939980233, None, 98.9487566650094, None, 92.8537617480241, None, 92.2350378740168, None, None, None, None, None, None, None, None]"
CC(=O)/C(CN(C)C)=N/O,"[None, None, 90.1548455389539, None, 65.5495901400109, 78.5879721419796, None, None, 62.8450263499906, 94.6923631180191, None, None, 76.5560980000088, None, 91.770681214012, None, None, None, None, None, 79.7181158510155]"
CCCC[C@H](C)CC(C)=O,"[89.2035418950372, None, 87.4120036999947, None, None, None, None, 84.4357285130184, None, None, None, None, 97.0028512560356, None, 96.5585748840158, None, 97.1070177500223, None, None, 99.8266417560401, None, None, 89.5179239040282, None, 95.1058915490452, None, None]"
OCCNC1CCCCC1,"[97.8054352671138, 80.3657051390927, 85.7528699041172, 83.0457960781034, None, None, None, None, None, None, 104.044757254127, 92.6134258011315, None, 90.4359695711003, None, 94.0504214111061, 90.6806980811244, None, None, None, None, 97.391279327125, None, None, None, None, None]"
OCCNC1CCCC1,"[97.8129653750234, 81.0747903090146, 85.2991808970143, 80.3418597970102, None, None, None, None, None, 104.497818752018, 92.6416637060246, None, 90.1240975980316, None, 93.1380233250198, 88.7881309370159, None, None, None, None, None, None, None, None]"
CC(C)(CN)C(=O)O,"[79.6221069740083, None, 70.4862034429959, 88.0589654790021, 91.9840342740084, None, 110.225093395004, None, None, None, None, None, None, 92.1597367939929, None, 98.2578692560059, None, None]"
CO/C(C)=C/C(C)=O,"[66.0766976999998, 96.9758683689967, 98.068361537985, None, 101.502718295017, None, None, 95.6286065460452, None, None, 90.52256581306, None, None, 111.921250222038, 95.0249428880355, None, None]"
OCc1ccn2c1CCC2,"[84.3723501040001, 105.360016118017, None, None, None, None, None, None, None, None, None, 104.218577247045, 85.3167511490412, None, 117.027918464021, 118.00306745002, 86.3395908190271, None, 96.4267979940275, None, 91.8384521860193, None]"
COc1nccnc1C,"[75.1956584880193, None, None, None, None, None, None, 101.967074954987, None, None, None, None, 107.720704976013, 108.550271873988, 89.9019594120217, None, None]"
CN(C)CCON,"[78.3953268790737, None, 78.8527809401315, None, 55.7943352260641, 55.5947873641042, 91.7656611420961, None, None, None, None, None, 88.4932017071185, None, 93.2698002151151, None, 83.3946910821142, None]"
C=Cn1ccnc1C,"[None, None, None, None, None, None, 109.937066764018, None, 111.149414152024, None, 107.933430527011, 118.268503757028, 115.611003142032, None, None, None]"
CC(C)(O)CN,"[84.2493583400253, None, 100.650561072993, 80.4987370470065, 90.5746490599998, None, None, None, None, None, None, 105.822490250955, 92.7320250020104, None, 98.826392410033, None]"
CC(C)CCCCCCN,"[87.272069193027, None, 85.5997577080044, 87.528720374021, 86.911879027009, 87.6059039810045, 87.7295232539778, 80.9863115400239, 86.5410212080179, None, None, None, 94.9540343710005, None, None, None, 97.3021730490289, None, 96.478881241003, None, 96.050292594015, None, 96.4594284620165, None, 97.4289298670299, None, 90.3964365040217, None, 98.3212476650242, None]"
OCCCc1cccnc1,"[96.306316265975, 87.2049257300181, 79.1232373189837, 102.762128857977, None, None, None, None, None, None, 104.810318234013, 93.4737406399926, None, 98.7241084430058, None, 87.1584900639927, None, 110.114024301999, 111.839674051994, 106.101104247, 105.323620596001]"
OCCCc1ccccn1,"[97.1854563750026, 88.2798486470151, 81.2523753559942, 99.3980531090165, None, None, None, None, None, None, 105.495558061995, 90.6035144739983, None, 96.8986847620132, None, 86.7644144119889, None, 112.01286653602, 110.498687318991, 112.957895089988, 106.677785018007]"
N#C/C=C/C=C/C(=O)O,"[None, None, None, 119.104973253985, None, 106.595581339036, None, None, 106.520907768011, 110.280314187007, 110.705765289039, 113.722201052021, 113.968184580042]"
CCC(C)=C=CC#N,"[79.7934169310038, None, None, None, None, None, None, 100.085802972992, None, None, 87.6692823900229, None, 90.6474401039944, None, None, 85.3393414730199]"
CC(C)=C=CC#N,"[None, None, None, None, None, None, 91.1613699750166, None, None, None, None, None, 85.3010634240095]"
CC[C@]1(C)CCC(=O)O1,"[90.1874760069786, None, None, None, None, None, None, None, None, 99.6082686240208, None, None, 97.4370874840093, None, 100.93670517702, None, None, 96.4895488940117, None, 93.4869183290307, None]"
O=C(O)C/C(=N\O)C(=O)O,"[None, None, 80.4893244120303, 96.1073959130492, None, 68.39534345496, None, None, None, 117.138360048028, 89.8586612910597, None, 84.5229522640479, 116.196469039052]"
C[C@H](N)CCO,"[None, None, None, 90.093977166072, 98.1185622580366, 101.061579468097, None, None, None, 100.078272865083, None, 99.5204173640642, None, 91.4795170380694, None, 105.34495590209]"
CC1=CC[C@]2(C(C)C)C[C@H]12,"[105.026808839002, None, None, None, None, 85.0237044459964, None, None, None, None, None, 86.5416487170163, None, None, 112.799762821995, 82.733924104999, None, 94.6333772720254, None, None, None, None, None, None, 107.296508892014, None, None]"
CC(=O)CC[C@H](C)C(C)C,"[84.6070384699783, None, 83.0288533349678, None, None, None, None, 85.3443615449715, None, 95.0462781940173, None, None, 88.4461385320233, None, 95.9166331770314, None, None, 98.2327688960336, None, None, 92.9171401570068, None, None, None, None, None, None]"
COC(=O)C1CC1,"[92.9786360390299, 101.033969071988, None, 104.905072093024, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](C#N)N[C@H](C)C#N,"[None, None, None, None, None, None, None, None, 102.284594509005, None, None, None, 98.4429844110022, None, None, None, None]"
CCc1c(C)cccc1C,"[77.2287876479869, None, None, 101.47071533592, None, None, None, None, None, None, None, None, None, 91.1770577000127, None, 89.9214121910083, None, None, 110.804911711002, 110.961161452, None, None, None, None]"
CCC/N=C/C(C)C,"[90.5802966410212, 77.2902835299744, 75.7804968760052, None, None, 76.6903849259908, None, 100.133493657014, None, None, 98.3708208760417, None, 85.3261637840175, None, 95.670022140012, 82.317885638015, None, None, None, None, None, None]"
NCCCNCC(=O)O,"[88.4204106630169, 84.1840974040117, 86.1318853400164, 85.9913233239789, 80.7183651970227, 89.0316044290076, None, 114.238640959001, 101.692853522037, None, 90.720858657023, None, 99.0579432310191, None, 90.9649596580131, None, 96.0101320180094, 89.8919192680114, None, None]"
OCCN=C1CCCCC1,"[98.5879389900286, 77.0505750920089, 75.6838604899995, None, None, None, None, None, None, None, None, 93.4455027350282, None, 84.6691618610354, None, 86.6025170900409, None, 97.4891707310205, None, 97.7947676140337, None, None, None, None, None]"
C=C(C)CN,"[None, 99.3855029289946, 90.0626017160085, 74.9791678829952, 110.380715626985, None, 88.9751286189897, None, None, 77.8475115219943, None, 99.7237302799968, None]"
COC1=CC(=O)C=CC1=O,"[68.7053329009977, 101.665243126, None, None, None, None, None, None, None, None, 97.4822681320379, None, None, None, 112.215551943008, None]"
C=Cc1cnc[nH]1,"[None, 124.616384801017, None, None, None, None, None, 109.112519938031, None, None, 115.581510219035, 115.304151241022, 91.5818010050252]"
C=CCC(O)CC=C,"[None, None, 71.9357492330101, 98.469339789007, None, None, None, None, None, None, None, None, 92.2808460310081, 105.747189171002, None, None, None, None, None]"
CCCCOC(=O)[C@H](C)N,"[88.6500789570078, 88.5672477689672, 88.4743764369877, None, 101.782587308953, None, None, None, None, 100.328648956021, None, None, 96.3464768420163, None, 98.1235823300239, None, 96.0427624859983, None, None, 101.099857517, None, None, 101.087934845995, None]"
CCCCOC(=O)CN,"[89.257507669008, 88.6293711599887, None, None, None, None, 87.0982492000378, 84.3121092400452, 100.331786501049, None, None, 97.0135189090443, None, 98.1813131580565, None, 96.1801869570437, None, 80.1209766290328, None, 101.502718295017, None]"
COC1=CCC=CC1,"[62.4277328650098, 102.063083831994, None, None, None, None, None, None, 97.0668571740166, None, None, 115.600962998021, 74.4432751970284, None, 108.877204063018, 108.843946086031, 77.4854388290167, None]"
O=COCC1CCCCC1,"[None, 100.986278388002, 96.020172161984, 88.1995274950039, None, None, None, None, None, None, 98.0338485430364, 96.7223547330304, None, 96.2128174250327, None, None, None, None, 97.6109074770342, None, None, None, None, None]"
CC(=O)C1(C)CCCCC1,"[82.7150988350109, None, 79.5217055340121, 77.4377481449944, None, None, None, None, None, None, 94.7726842700304, None, None, 99.5599504310357, None, None, None, None, None, None, 97.6234576570382, None, None, None, None, None]"
CC(C)N(C)CCO,"[81.8347037079865, None, 76.5353902029898, 77.7402074829799, 80.8068439660133, 79.5041352819851, 97.7037788090137, None, None, None, 91.8409622220129, None, None, None, 90.6235947620189, None, None, 92.7558703439859, None, 91.9407361530107, None, 105.644277695012]"
CCN(C)CCO,"[82.0499392949781, 78.1386756980082, 78.1022801760288, 80.9768989049764, 80.4341036199913, 97.0354817239889, 99.3685601860196, None, None, 91.2849892480255, None, 92.2657858150105, None, None, 91.3019319910184, None, 91.6571020850134, None, 105.242044425993]"
CC[C@H](C)N(CC)CCO,"[89.3905395769931, None, None, None, 76.7023075969964, 80.2389483209847, 79.6371671900059, 79.711213252033, 98.2139436260098, 100.481133643029, None, None, 96.3151013920241, None, None, 100.720214572031, None, None, 90.2866224290493, None, 99.6164262410358, None, None, 90.358158455047, None, 92.4188980110163, None, 106.973969266044]"
CCN(CCO)C(C)C,"[80.3198969819943, 76.6062987199891, 79.5731612720248, 79.415029003996, 97.9905504220031, 75.3650859180196, 82.6686631689854, None, 99.7651458740171, None, None, 89.7996754449946, None, 94.554311138011, None, 91.9802692200179, None, 106.180797890013, 92.9209052109973, None, None, None, None, None, None]"
CCN(CCO)CC(C)C,"[81.5906027069964, 77.05183010997, 79.8555403219896, 80.5909808699876, 97.5745119549834, 78.0068988079842, 79.3579256849975, 87.6002564000188, None, 99.4363311579911, None, None, 91.5592106809039, None, 96.1099059490072, None, 91.9030856129988, None, 105.365036190004, 94.7212285320176, None, 94.2367915840279, None, None, None, None, None, None]"
C#CCN(CC)CCO,"[None, 116.933164605011, 67.1955462470286, 80.7522506830085, 83.2252636520069, None, 81.5655023470241, 96.8384438980226, 131.16255868904, 79.5537084930383, None, 92.8430940950154, None, 99.7205927350225, None, None, 92.9949512730243, None, 91.6501994860309, None, 106.989029482041]"
C[C@H](CCO)N(C)C,"[None, None, 89.3158660060033, 98.8489827340116, None, 79.4062438779825, None, 100.214442318024, None, None, None, 98.3664283130172, None, 91.6414143600174, None, 108.333781269035, 91.4412389890234, None, None, None, None, None]"
N#Cc1cccc(C#N)n1,"[None, None, None, None, None, None, None, None, None, None, 114.339669908031, 112.275165298036, None]"
CCCCN(CC)CCO,"[89.7726925579914, 87.4496542400067, 80.9907041030128, 77.6052930480351, 77.5394046029874, 81.577425017994, 80.4968545200113, 81.2247649600283, 97.6830710120303, 100.016776982988, None, None, 97.6090249500746, None, 97.1007426600381, None, 94.35915583904, None, 90.7283887650397, None, 99.4375861760237, None, None, 96.3765972740472, None, 92.0022320350338, None, 105.349348465044]"
CC(C)CNCCO,"[87.9642116199916, None, 80.0111625540247, 83.433596640016, 84.9440108030549, 81.1400512450281, 97.6454204720184, None, None, None, 95.969343933041, None, None, None, 91.3132271530256, None, 92.6673915750309, 91.187097844023, None, 92.5180444330156, None, 104.663481128027]"
C=CCOC[C@H](O)COC,"[None, 96.0578227019603, 73.3413693929569, 86.8917987389883, None, None, None, 86.8026924609993, 86.9852975799663, 109.72810626701, None, 107.309059072018, 79.9484116540048, None, 95.6788072660255, None, None, 106.455646831997, 95.6078987490262, None, 95.5940935510254, None, None]"
COc1c(C)cccc1O,"[55.9863529799716, 101.530328691019, None, 100.737784823987, None, None, None, None, 110.680664928995, None, 95.8645499299846, None, None, 89.7739475760239, None, None, 111.756842864025, 111.137491481019, 113.469942434015, 84.447651184024]"
CCc1ccc(O)cc1O,"[78.4756480310135, 102.641019620997, None, None, None, 112.913969460028, None, None, 113.115399849019, None, 98.9500116830419, None, None, 87.3523903450382, None, 110.899038061014, 112.681791130043, 86.5234509560266, 113.342558107052, 85.9455151670232]"
O=C(O)[C@@H]1CCC=N1,"[None, 112.226219595981, None, None, None, None, None, None, 113.045118841018, None, 97.305310594021, None, 86.3414733460223, None, 106.850977501998]"
CC(C)OCCCN,"[85.4184076069986, None, 84.3842727750057, 85.9900683060178, 85.1561088450188, 82.0988849970329, 86.5887118920401, None, None, None, 93.0213066510291, None, None, None, 92.8368190050312, None, 98.9318139220165, None, 90.2458343440452, None, 99.0780235190397, None]"
C[C@H](O)C/C=C/C(=O)O,"[None, None, None, 103.779948456011, None, 106.835917286, None, 111.375944901023, 101.305680469016, None, None, None, 105.47547777401, 83.324410074042, None, 108.102857957012, 112.131465737042, 113.094064543037]"
N/C(C/C(N)=N/O)=N\O,"[109.663472839995, None, None, 109.662217821998, None, 67.8079950309804, None, None, 90.7101910040143, None, None, None, None, None, 86.6163222880061, None]"
CC(=N)N(C)C,"[94.7507214550145, None, 93.3745942180289, None, None, 96.0352323780174, None, None, 94.2625194530343, None, None, None, None, None, None]"
O=C(O)CCC1=CCCC1,"[None, 112.155311078982, 95.5815433710214, 72.229423444982, 104.391142222037, None, None, None, None, None, 112.346073814999, 92.8801171259932, None, 85.4485280389939, None, 111.73048748602, 83.948154020001, None, 95.2094305339978, None, 85.243960105011, None]"
OCCC[C@@H]1C=CCC1,"[94.8536329310044, 85.3117310770183, 88.6576090650244, None, None, None, None, None, None, 103.527062329007, 93.0809200060213, None, 96.8905271449981, None, 96.3251415359988, None, None, 111.456266052999, 112.044869495011, 84.1878624580022, None, 95.9298108659982, None]"
O=C(O)CC[C@@H]1C=CCC1,"[None, 111.476346341019, 94.3698234920488, 85.6028952529965, None, None, None, None, None, None, 111.257345700037, 91.7085578230262, None, 97.8757162750433, None, None, 111.107371049023, 111.780688206036, 83.5898463810139, None, 94.2242414040239, None]"
Cc1cc(=O)[nH]c(=O)o1,"[108.571607180041, None, None, None, None, None, None, None, None, 90.5056230700314, None, None, 117.979849617043, None]"
C[C@H](NO)c1ccccc1,"[None, None, 65.3437671879955, None, None, None, None, None, None, None, 101.282462636003, None, None, None, 83.5942389440028, 71.8949611480061, 111.03583502299, 110.996929465017, 111.204634943992, None, None]"
CCCCCCCNO,"[89.2079344579905, 87.5299753919822, 87.8901655580359, 88.268553485008, 88.2133326930047, 84.1771948049934, 70.636805603008, 64.3397527879978, 100.12470853093, None, None, 97.0963500970492, None, 97.3071931210162, None, 97.3329209900226, None, 97.840575771025, None, 97.7740598170146, None, 94.293267394028, None, 79.7683165710315, 72.1829877790279]"
CC[C@H](C)NO,"[89.6365231049785, None, None, None, 64.2418613839953, 98.6155493859946, None, None, 97.3103306660083, None, None, 100.486781224014, None, None, 79.595124087005, 71.2881599450043]"
CCCCCCCCNO,"[89.2600177048946, 87.5130326489893, 87.8085893879922, 87.8035693160048, 88.3287943489986, 88.2503557240182, 84.1903724940315, 70.7077141200073, 64.277629397012, 100.141023765031, None, None, 97.0988601330429, None, 97.3435886430314, None, 97.2940154320138, None, 97.8073177940377, None, 97.833045663044, None, 97.5274487799952, None, 94.2813447230224, None, 79.7802392420371, 72.287781782013]"
CC1=C(O)C(=O)C=CC1=O,"[109.362268519971, None, 119.846688892003, None, None, None, None, None, None, None, 82.0386441330066, None, None, 92.335439314013, 112.529306442965, 112.352976414018]"
CC1(C)OCCO1,"[86.5253334830575, None, None, None, None, None, None, 101.771919656051, None, None, None, None, None, 93.6481881420515, None, None, None]"
CC[C@]1(C)OC[C@H](C)O1,"[91.4255512639917, None, None, None, None, None, None, None, None, 99.7971488330076, None, None, 98.9569142820245, None, 102.351110463016, None, None, 93.5917123320158, None, None, None, None, None]"
CN(C[C@@H]1CO1)C[C@@H]1CO1,"[79.7262734679949, 77.2231400670012, None, None, None, None, None, None, None, None, None, 92.1998973699985, None, None, 92.2733159230271, None, None, 101.463812737009, None, None, None, None, None, None]"
CCN(CC)C[C@@H]1CO1,"[81.0929880699686, 76.9075030399777, None, None, 74.6340379330105, None, None, None, None, 99.1997602650177, None, None, 91.6796924089921, None, None, None, None, None, None, 92.4785113660084, None, None, 102.268279275011, None]"
C=CC(=O)CCCC,"[None, 95.1033815129802, None, None, 82.5099033920296, 87.7634087399636, 89.2324073090357, 108.353234048021, None, 105.558936471014, 89.0033665240076, None, 97.8468508610092, None, 96.9752408599983, None, 99.6772946140248, None, None]"
C=CC(=O)O[C@H](C)CO,"[None, 104.637753258985, None, None, None, None, None, 97.3624139130195, 110.918490840037, None, 112.305285730031, None, 102.34922793602, None, None, 95.0230603610403, None, 104.38988720404]"
C=CC#CCO,"[None, 136.965761920977, None, 118.301134224981, 78.50702348097, 111.230990321997, None, None, 78.1669136030083, None, 104.053542379998]"
OC(O)c1ccccc1,"[89.35163401902, None, 100.266525565, None, None, None, None, None, None, None, 84.014042465013, None, 111.429283166031, 111.065327945987, 111.209027507017, None, None]"
C1CC[C@@H]2OCOC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.4778755690133, None, 98.119189767035, None, 98.8822407110346, None, None, 94.4055915050298, None, 95.3179895910091, None, None, 97.8437133160171, None]"
COC1(OC)C=CC=C1,"[82.3593012320174, 56.4620048020192, None, None, None, None, None, None, None, 95.4635716790339, None, None, None, None, None, 114.358495178055, 113.479355069027, None, None]"
CCC1=CCCC1=O,"[78.7034337980091, 107.805418690978, None, None, None, None, None, None, 100.459170828013, None, None, 86.0961173270354, None, 111.682796802033, 82.6492103900346, None, 91.281224194035, None]"
CNC(=O)NNC(=O)NC,"[None, 97.3969269080037, None, 76.4745218300365, None, None, None, None, None, 93.4630729870195, None, None, 101.632612658011, 80.1203491200344, None, None, None, None, None]"
CC1(C)CCC(=O)OC1=O,"[77.8462565040331, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5010934020261, None, 90.6988958420428, None]"
C[C@H](CO)CCO,"[None, None, 97.6698933229923, None, 87.1848454419975, 96.6363859999977, 100.718959553999, None, None, None, 93.2528574720152, None, 103.603618427028, 96.5014715650173, None, 92.457803569025, None, 103.729747736031]"
Nc1ccc(NC=O)cc1,"[105.430924635016, None, None, None, None, 84.0516930050249, None, None, None, None, None, None, 112.012239027022, 110.863270048033, 93.9399798270282, 92.3517545480074, None, None]"
CC1(C)CNNC1=O,"[82.4935881579994, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.2800897050256, None, 76.3013293460457, 79.4018513150293]"
N#CC1=C(N)CCC1,"[None, None, None, 115.405180190016, None, None, None, None, 91.2849892479899, None, None, None, None, None, None, None]"
N#C[C@@H]1CCCC1=O,"[None, None, None, None, None, None, None, None, None, 98.6124118410382, None, 97.2055366630232, None, 89.6126777630387, None]"
CC(C)(C#N)CCCC#N,"[80.0262227700224, None, None, None, 78.0326266770263, 91.3803706160344, 82.9403745659415, None, None, None, None, None, None, None, None, 98.2390439860177, None, 97.6353803280437, None, 92.1773070460198, None]"
O=C1N=N[C@@H]2NC=CC=C12,"[None, None, None, None, None, None, None, None, None, None, None, None, 83.5409006790304, 109.960912106029, 115.508719175004, 109.526675878019]"
CC(=O)O[C@@H]1CC(=O)N1,"[95.7641484900241, None, 98.9267938499578, None, None, None, None, None, None, 97.2042816450264, None, None, None, 101.214064154997, None, 111.370924829]"
NOC(=O)C(=O)O,"[63.7116162790142, None, None, None, None, 109.002078353988, 90.3035651720065, None, 113.416604169007]"
CCCC1=NNC(=O)C1,"[89.9440025150226, 73.202689903986, 104.753214915015, None, None, None, None, None, None, 100.794260634023, None, None, 97.1980065550422, None, 82.9083716070223, None, 99.9019428360284, 78.230919521025, None]"
C=CCC(CC=C)CC=C,"[None, 99.7274953340051, 73.8628293720314, None, None, None, None, None, None, 109.377956245002, None, 105.48991048101, 84.8661996870017, None, 95.4673367330244, None, None, None, None, None, None, None, None, None, None]"
Cc1cccc(C)c1C#N,"[105.641140149985, None, None, None, None, None, None, None, None, None, 89.9985957980274, None, None, 111.877952101004, 111.006969609027, None, None, None, None]"
Cc1ccc(C)c(C#N)c1,"[103.877212351015, None, None, None, 106.084789013006, None, None, None, None, None, 90.1404128320261, None, None, 111.046502676034, 111.430538184028, 89.6026376190284, None, None, 112.560681893028]"
CCC(=O)CCC(=O)OC,"[85.1084181610322, None, None, 86.1776934969721, 81.8836494099699, 95.6963775179811, None, 103.225858008983, 96.5623399380063, 100.408342598998, None, None, 90.0456589730156, None, 92.097613403007, None, 94.7871169769939, None, 98.4141189970038, None, None]"
CCCCNC(=O)CC,"[88.8075837160738, 88.4342158610891, 82.3354558901133, 97.0599545750697, 98.5007152391062, None, 87.535622973075, 86.6401676301242, 100.278448236112, None, None, 96.6112856401324, None, None, None, 91.8070767361342, None, 106.561068344123, 91.9457562251051, None, 99.7714209641082, None, None]"
OCCN1CCCC1,"[97.3893968000227, None, 80.7723309709935, None, None, None, None, None, 105.644905204011, 92.2055449510199, None, None, None, 90.210693840027, None, 95.801799030036, None, None, None, None, None]"
CCC(=O)CCC(=O)CC,"[84.7501105220094, 86.6056546349617, None, 86.6583653909713, 80.3387222519825, None, None, None, None, 100.425285342027, None, None, 89.6289929969975, None, 92.711317205027, None, None, None, None, None, None, None, None]"
C=CCNC(=O)OC(C)C,"[None, None, 83.6933853659665, 104.125078405996, None, 101.892401383961, 94.3679409650178, 89.0259568479862, None, None, None, 107.683681945, 78.2993180020307, None, 108.047637165008, 97.1365106730191, None, None, None, None, None, None]"
C=C/C=C/C(C)=O,"[None, 114.758218410973, None, None, None, None, 110.314827182027, None, None, None, None, 94.4965803100141, None, None]"
CC1=C(C)C(C)(C)[C@@H]1C,"[103.582283121011, None, 103.71970759202, None, 80.3092293289142, None, None, None, None, None, None, None, 85.95869285599, None, None, None, None, None, None, None, None, None, 98.3978037630093, None, None]"
C#C/C=C/C(C)=O,"[None, 136.32256519596, None, 97.1703961590049, None, None, 131.941297358036, None, None, 94.2964049390201, None, None]"
CCOC(=O)/C=C/C=O,"[None, 95.3669352929925, None, None, 102.065593867987, None, 94.8981860700345, None, 101.567351722033, None, None, 95.4190185400393, None, None, 106.404818603018, 76.9508011610111]"
O=c1cc1,"[None, None, None, None, 96.7851056330146, None]"
C#C/C=C/CCCCO,"[None, 137.889455168999, None, 102.270789311004, 68.9048807629933, 88.3036939889906, 85.2307824160086, 94.8216299719781, 127.442057828017, 100.253347875997, 107.932175509014, 79.1746930569964, None, 95.449138971999, None, 95.1040090220143, None, 91.4098635389956, None, 103.557182761003]"
OCC(O)(CO)CO,"[98.4781249150205, None, 99.0196651820087, None, None, None, None, 103.171892235012, 94.084934406019, None, 107.37494751703, None, None, None, None, None, None]"
CNC(=O)NN(C)C(N)=O,"[93.1693987749049, 97.3699440210005, None, 72.6040463179636, None, 80.1341543179996, 80.6436916259972, 100.020542037014, None, 93.6801911010421, None, None, 102.029198346008, None, 95.0180402890173, None, None, 104.18845681505, None]"
C=C1CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 84.8875349929835, None, None, None, None, None, None, 102.132737330996, None, None, None, None]"
N#CCc1ccccc1N,"[None, None, 96.7185896789685, None, None, None, None, None, 107.404440439991, None, 82.4528000729954, None, 110.85448492202, 112.339798725015, 111.067837982016, 111.859754340014, 91.51716757801, None]"
C=CCN1C(=O)C=CC1=O,"[None, 94.2449492010073, None, None, None, None, None, None, None, None, 110.112769284002, None, 108.008731606999, 81.6477060260306, None, 116.586779637029, None]"
CNC1CCC(=O)CC1,"[83.0596012759972, 82.9184117509969, None, None, None, None, None, None, None, 91.1268569799967, None, None, 93.258505053001, 89.9797705280036, None, None, None, None, None, None, None, None]"
C#CCNC(=O)CCC,"[None, None, None, 98.3181101199965, None, 88.8220164229304, 84.899457663989, 89.473370764998, None, 80.53576007802, None, None, 92.3548920929995, None, 97.7326442230122, None, 100.083920445997, None, None]"
C=CC(C)(C)NC,"[None, 90.4560498590139, 67.1924087020365, None, 67.2727298540121, 82.8205203470301, 108.586667396038, None, 105.786094729011, None, None, None, None, None, None, 96.2868634870241, 90.7748244310295, None, None]"
C=CCOC(CO)CO,"[None, 95.4252936299878, 71.7336913350209, 88.0922234559538, 85.1416761380196, None, None, None, 109.775169441998, None, 107.384360152006, 79.627754554994, None, 96.7330223860034, None, None, None, None, None, None]"
C#CC(C)(C)N,"[None, 115.348704379998, 71.1406953299842, None, 75.3964613679939, 130.968030898996, None, None, None, None, None, None, 101.038989144011, None]"
C=CC(C)(C)N,"[None, 91.549798045999, 67.8111325760082, None, 72.9799242089955, 108.779940167996, None, 106.520280258994, None, None, None, None, None, None, 100.720214571996, None]"
C=C(C)[C@H](C)NC,"[None, 99.592580898989, None, None, None, 84.0931085989917, 110.351850213005, None, 88.1342665589903, None, None, None, 100.513764111017, None, None, 95.7873663230011, 91.4958322719926, None, None]"
CO[C@@H]1CCCC[C@@H]1O,"[84.0554580590154, None, None, None, None, None, None, None, None, 95.0431406489896, None, None, None, 98.4825174780094, None, 98.0420061600158, None, 98.2089235539868, None, 98.4448669379975, None, None, 103.798146217001]"
CCC(C)(C)CCC(=O)O,"[88.3840151410018, 83.7893942429738, None, None, 84.3654475050175, 84.6020183979909, 94.0115158529903, None, 112.028554261016, 99.1520695810311, None, None, 96.4230329400013, None, None, None, None, None, None, None, 97.3925343450148, None, 90.8093374260137, None, 113.193210965036]"
C=CC#CCCO,"[None, 139.108705155989, None, 124.841660531983, 73.4442808689824, None, None, None, 98.5157754549968, 85.9850482339948, None, 94.4288093380068, None, 103.919255454016]"
CC(C)CCCCC(N)=O,"[None, None, 84.4219233150176, 87.5280928650226, 87.1484499199824, None, 86.9790224899821, 101.478245444044, None, None, None, None, 94.9923124200466, None, None, None, 95.6480593250318, None, 96.4142478140235, None, 96.0371149050126, None, 92.3680697820376, None, None, None]"
CC1(C)CCCC(=O)C1,"[86.3910465569685, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.0878143170072, None, 96.4086002330021, None, 89.3566540910074, None, 90.7478415439906, None]"
COC(=O)[C@@H]1O[C@@H]1C,"[93.4436202079973, 99.8460945349554, None, None, None, None, None, None, 98.3770959660259, None, None, None, None, 98.3049324310297, None, None]"
C[C@@H]1CC(=O)OC1(C)C,"[None, None, None, None, None, None, 87.4289464429876, None, None, 99.7908737430234, None, None, None, 94.2625194529986, None, None, None, None, None, None, None]"
C=C(OC(C)C)C1CC1,"[None, 96.6357584909993, 59.7438768720086, 86.3728487960144, None, 104.724349500981, None, None, None, 112.747052066021, None, 93.4900558740228, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)[C@H](C)OC(C)=O,"[84.9164004070176, 86.4745052539718, None, None, None, None, 99.8774699849831, 96.6307384189763, None, 100.484898696983, None, None, 89.600127582999, None, None, 101.156333327, None, None, 97.4013194709926, None, None]"
CCOC(=O)C(CC)CC,"[None, 94.7249935860081, 100.395164910032, None, 91.9501487880226, 81.1482088620076, None, None, None, 101.470087827029, None, None, 96.0860606070317, None, 89.2593901960389, None, None, None, None, None, None, None, None, None, None]"
O=C1OC[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 95.5263225790181, None, None, 98.9926822950412, None, 99.1903476300415, None, None]"
CCCCCC[C@@H]1CO1,"[89.2411924350135, 87.3373301289692, 87.4967174149948, 87.7979217349478, 86.0860771829894, None, None, None, None, 100.116550913986, None, None, 97.0536794850142, None, 97.3103306660083, None, 96.4769987140078, None, 97.3059381030194, None, 96.1004933139953, None, None, 102.810447050997, None]"
C=C[C@@H]1C[C@@H]1C=C,"[None, None, None, None, None, None, None, 109.949616944022, None, 106.147539913026, None, 107.511744479006, None, None, 106.144402367998, 109.942086836005, None]"
CCOC(=O)[C@H](C)C(=O)O,"[90.659990284034, 95.895297871014, None, None, None, None, None, None, None, 101.538486308034, None, None, 96.4042076700132, None, None, 101.209671592008, None, None, 111.913092605022]"
NCCCOCC1CC1,"[86.5617290050012, 82.2325444140164, 85.8940594289748, 85.9298274419915, None, 94.2794621959915, None, None, None, 99.5718731020056, None, 90.5118981600156, None, 98.7856043250289, None, 93.6174402010222, None, 93.9067218500052, None, 106.018273059031, None, None, None, None]"
CC(C)(C)CC=O,"[84.5982533440005, None, None, 77.2978136380267, 83.119214631025, None, 99.8398194450069, None, None, None, None, None, None, None, None, 88.7297726000206, None, 86.1293753040227]"
CNC1CCC(O)CC1,"[82.6354051920337, 82.9673574530517, None, None, None, 96.7788305430305, None, None, None, 91.6276091620166, None, None, 96.2278776410303, 90.991942545052, None, None, None, None, 92.5243195230355, 104.04475725402, None, None, None, None]"
O[C@@H]1CCCC[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 103.251585878025, None, 94.4300643560037, None, 93.7460795460184, None, 96.9940661300221, None, 96.0358598870158, None, None, None, 95.7032801169994, None]"
C[C@@H]1CNC(=O)C1,"[None, None, None, None, None, None, None, 100.932940123029, None, None, None, 92.1308713799944, None, 108.422887547024, 94.9339540830156, None]"
CNCCCCCCN,"[81.4029775160777, 82.8424831620103, 80.5414076590058, 87.7872540820104, 87.5531932250306, 87.8725953060089, 81.0189420080129, 86.5416487170163, 91.3759780530098, None, None, 92.959810769006, 90.2822298660247, None, 97.3818666920061, None, 97.2325195500264, None, 93.0482895380323, None, 97.4458726100228, None, 90.3638060359971, None, 98.1819406670192, None]"
C=CC(=O)O[C@H](C)CC,"[None, 103.68707712396, None, None, None, None, None, 90.9793923650124, 110.752828463991, None, 111.899287406986, None, 101.758114458015, None, None, 98.2591242740027, None, 100.392027365004, None, None]"
C=C(C)C(=O)O[C@H](C)CC,"[None, 104.641518313011, 101.055931887004, None, 100.722097098991, None, None, None, 91.0088852879736, 110.33553497901, None, 88.6481964300125, None, None, None, 101.729249044016, None, None, 98.2685369090146, None, 100.361906933008, None, None]"
C=CC(=O)OCCCCC,"[None, 104.246187642975, None, None, 95.3280297349837, 87.929071116009, 88.8860223410185, 87.5657434049989, None, 110.765378644031, None, 112.052399603027, 95.6480593250318, None, 98.1813131580208, None, 97.3090756480115, None, 97.2049091540248, None, 100.21193228203, None, None]"
CCOC(=O)CNC=O,"[None, None, 100.639265910986, None, 84.8128614219937, None, 99.4545289189809, None, 101.628220095022, None, None, 99.3666776590243, None, 80.3544099770499, None, 110.524415188033, 94.5737639169975]"
CCNCc1cccnc1,"[82.738944177022, 84.3014415869651, 72.4226962169578, 95.3142245369829, None, None, None, None, None, None, 100.432815450008, None, None, 90.5853167130085, None, 93.6030074940229, 78.5572242009859, None, 110.883977845017, 111.877952101004, 106.102359264997, 105.585291849019]"
C1CN=C2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, 98.0740091190064, None, 84.0134149560146, None, 91.6652597019929, None, 96.6978818820208, None, 90.1040173100109, None, 88.8653145439994, None]"
CC(=O)CC(=O)CC(C)C,"[86.4098718269923, None, 77.6190982460003, 77.3706046819856, None, 85.4529206019828, 81.430587912008, 87.5412705539893, None, 95.2464535650113, None, None, 90.9348392260178, None, 90.139785322992, None, 94.0146533980181, None, None, None, None, None, None]"
CCC(=O)CC(C)=O,"[84.6948897300418, 85.0745326749751, None, 78.2246444310052, 77.5218343509961, 86.2347968160063, None, 100.468583463025, None, None, 89.2286422550095, None, 90.7139560580405, None, 94.9295615200267, None, None]"
C[C@@H]1CCN[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, 112.014121554017, None, 100.926665033009, None, None, None, 97.8048077580083, None, 92.4151329570258, None, 93.4611904600243, None, None]"
C[C@@H]1CN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 111.360257176027, None, None, 104.685443943043, None, None, None, 90.7923946830208, None, 93.3940469970155, None, None, 96.9319427390362, None]"
C[C@@]1(C#N)C[C@H]2C=C[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 101.514640966023, None, None, 99.103123879012, None, None, 112.856866140994, 112.918362023017, None, 104.306428507001, None]"
O=C1CCCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 96.6809391390279, None, 98.899810963026, None, 93.778082505009, None, None, None, None, None, None, None]"
C[C@@H]1CCCC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 100.806183304993, None, None, None, 97.8594010410132, None, 97.5525491400032, None, 87.4584393660201, None]"
O=C1CCCC1=O,"[None, None, None, None, None, None, None, 87.1158194520291, None, 96.70164693594, None, None, None]"
O=C1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, 89.3823819600137, None, 95.5250675609856, None, 95.9705989510022, None, None, None, None, None]"
C[C@@H]1CCC(=O)C(=O)C1,"[None, None, None, None, None, None, None, None, None, 100.316726285016, None, None, None, 98.6783002860145, None, 87.2036707119856, None, 87.8543975450192, None]"
COC(=O)CCCCC#N,"[94.6955006630112, 101.81019770499, None, 94.0999946220166, 86.3665737059946, 90.7522341070152, 83.935603839997, None, None, 98.3381904080171, None, None, 92.9742434759696, None, 98.1656254330248, None, 99.663489416024, None, 92.4345857360123, None]"
N=C1C=CC(=O)C=C1,"[None, None, None, None, None, None, None, None, 91.4493966060385, 109.963422142022, 112.539974096009, None, None]"
CCCCNCC#N,"[88.3350694390184, 87.8142369690849, 83.7636663741101, 86.2410719060974, 76.2360684101035, None, None, 100.278448236112, None, None, 96.0440175042092, None, 97.5186636541244, None, 92.9930687461004, None, 96.4889213851203, 81.2071947081083, None]"
CCN(CC)C(=O)CC#N,"[82.4044818799747, 92.05180524598, None, None, 95.1837026649557, None, 76.6866198720003, None, None, 100.287860871017, None, None, 91.3113446259947, None, None, None, None, None, None, 91.8723376719694, None]"
N#CCN1CCCCC1,"[None, None, None, None, None, None, None, None, None, 80.9505435270072, None, 93.2020292430009, None, 98.8508652610068, None, 97.9271720130204, None, None, None, None, None]"
CC(C)[C@H](N)C(N)=O,"[86.8629333249898, None, None, None, None, 102.704398030015, None, None, None, None, 93.9895530380101, None, None, None, None, 98.335052863025, None, 114.523530045031, None]"
CC(C)CCCC(N)=O,"[None, None, 85.9687330000003, 88.1687795539745, None, 87.4251813889971, 101.263637366015, None, None, None, None, 93.6557182499969, None, None, None, 97.5374889240055, None, 97.632242783016, None, 91.6865950080103, None, 112.277675334029, None]"
CC(=O)C1CCC1,"[84.7708183189928, None, 84.2066877279903, None, None, None, None, 95.1058915490095, None, None, None, None, None, 98.768034073002, None, None, None]"
CN(C)CC=N,"[79.6654050950416, None, 70.588487410023, 85.3267912930516, None, 92.0750230790284, None, None, None, None, None, 80.8212766730482, None, 99.0654733390357, 89.5329841200259]"
C1#CCCCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 86.7989274070088, None, 96.6370135090318, None, 97.3297834450305, None, 95.8061915930249, None, None, None, None, None, None, None, None, None]"
CCNC(=O)CCC(N)=O,"[83.1957707289744, 99.1024963699779, 101.702893665976, None, 91.0866964039911, None, 90.429066971975, 104.695484087018, None, 101.197748921003, None, None, 91.0816763320038, None, 108.182551600024, 91.8905354330305, None, 92.1829546269699, None, 113.852095415014, None]"
CC(=O)NCCCC(=O)O,"[90.2125763670222, None, 101.021418891984, 99.970341316927, 85.0506873329996, 88.5616001879815, 97.0179114719619, None, None, 97.4577952809927, None, None, 109.000823336027, 91.0797938049729, None, 99.0755134829747, None, 92.9114925759853, None, 111.621300919974]"
CNC(=O)CCC(N)=O,"[98.8565128420283, 101.695991066993, None, 91.0339856480172, None, 90.3832588150193, 104.585042503011, None, 92.1195762180229, None, None, 107.999946481022, 91.8033116820367, None, 92.0310974490323, None, 113.841427762041, None]"
COCCN(C)C,"[83.8766179940389, 83.9908246320359, 76.7732161140671, 79.098136959047, 78.8973340790546, None, 95.3230096630677, None, None, 92.4992191630632, None, 89.0529397350964, None, 91.6652597020642, None, None, None, None, None]"
CC(C)OO,"[88.1173238160331, None, 71.1745808160414, 44.6284400800048, None, None, None, 94.5160330890363, None, None, None, 82.2356819590442]"
CCOO,"[89.0096416140096, 70.2100994829974, 43.1732467090048, 101.462557719012, None, None, 94.9998425280097, None, 82.7427092309947]"
C[C@H](O)C#C[C@H](C)O,"[None, None, None, None, None, None, None, None, None, None, None, 105.098972374034, None, None, None, None, None]"
COO,"[68.9029982360159, 43.0151144410117, 96.8723293840084, None, None, 83.0006154300034]"
C#Cc1ccc(C#N)cc1,"[None, 138.308003672013, None, None, None, None, None, None, None, None, 132.422596761033, 113.091554507043, 113.149912844039, None, None]"
CC[C@H](CN)N(C)C,"[88.1417966669713, None, None, 86.6897408409991, None, 77.2959311110315, None, None, None, None, 96.0126420540031, None, None, 88.5383823550044, None, 98.7548563839996, None, 90.208811312996, None, None, None, None, None]"
C[C@@H]1C(=O)CC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 111.065955454985, None, 100.325511410993, None, None, None, 90.4253019179845, None, 97.5889446619826, None, None, 111.802651021016]"
CC(=O)c1cnc[nH]1,"[88.4982217790345, None, 110.116534337993, None, None, None, None, None, 95.0713785540253, None, None, 114.983494142011, 115.860124215009, 100.543884543013]"
C=C/C=C/OC,"[None, None, None, None, 57.3041218799975, 110.33804501504, None, 100.825636084015, None, 108.976350485018, None, None, None]"
O=C(O)C1=CCNCC1,"[None, None, 107.141514169013, None, None, None, None, None, None, 112.793487732011, 110.436563928005, 68.324434938032, None, 94.3434681139726, 90.8764808890225, None, 85.9913233240146, None]"
C[C@H]1CCC[C@@H](C)O1,"[None, None, None, None, None, None, None, None, 101.447497503014, None, None, None, 99.0504131230381, None, 97.391279327018, None, 99.0441380330183, None, None, 101.456910138026, None, None]"
O=C(O)c1cccoc1=O,"[None, 115.186179548963, 111.991531229967, None, None, None, None, None, None, None, 114.833519490997, 116.340168599974, 116.091675036031, 111.628203519028]"
O=C1COCCO1,"[None, None, None, None, None, None, None, 83.5917289080091, None, 94.8963035430036, None, 96.1914821190152, None]"
CC=C=C(C)C,"[None, None, None, None, None, 88.6839644429936, None, None, None, 89.8511311830074, None, None, None, None, None]"
COCCNN,"[78.9098842589873, 82.5933620889972, 76.087976285978, 65.2145003340008, 64.9308662660035, 95.4999672010133, None, None, 90.9040912850241, None, 87.4458891860161, None, 76.0421681290223, 78.958202452008, None]"
C=C1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, 110.433426383013, None, 87.2513613960079, None, 97.3247633730076, None, 97.3046830850226, None, 95.5978586050159, None, 91.2567513429898, None]"
C=C1CCCCC1=O,"[None, None, None, None, None, None, None, None, 110.301021984026, None, 82.3015704040205, None, 98.2842246340464, None, 96.5667325010309, None, 87.83996483802, None]"
C=C1CCCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 111.225342741011, None, 87.3894133760161, None, 96.7832231060194, None, 95.1586023050191, None, 95.162994868008, None, 99.1790524679987, None, 96.4757436960109, None]"
N#CC1=CCCC1,"[None, None, None, None, None, None, None, 113.779931880018, 79.9534317259921, None, 95.482396949022, None, 85.6104253610132, None]"
CCC1(CO)COC1,"[88.9117502100249, 90.0607191890132, 87.2808543190048, 94.909481232006, None, None, None, None, 99.7017674650344, None, None, None, None, 93.8496185310067, None, 102.880100550036, None, None, None, None]"
C1=CC[C@@H]2CC=C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 107.397537841044, 107.890759915012, 81.0132944270271, None, None, 83.4028486990223, None, 112.046752022042, 112.096952742022, None, 81.0747903090146, None]"
O=C1NC2(CCC2)C(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, 107.459033722996, None, None, 99.9540260829682, None, None, None]"
C=COC(=O)CCCCC,"[None, None, 78.7718322789791, None, 95.170524975989, 84.8448643809842, 88.2233728369794, None, 88.7103198209984, 113.152422879997, None, 111.440578328003, 91.6702797740159, None, 97.9434872470149, None, 97.3366860440131, None, 96.5742626090119, None, 100.16361408901, None, None]"
C=CC(OCC)OCC,"[None, 97.3674339849712, 74.3692291349657, None, None, None, None, None, 110.880212791026, None, 108.741662119004, 82.8242854010206, None, None, None, None, None, None, None, None, None, None]"
CNC(C)(C)C(C)(C)C,"[None, 78.6808434740305, 78.281747749968, None, 71.5033955319959, 82.2632923549745, None, None, 90.360668491005, None, None, 93.2428173280049, None, None, None, None, None, None, 99.5423801790088, None, None, None, None, None, None, None, None]"
N=NCO,"[None, 54.2004623659862, 88.2811036649941, 66.7857828699931, 72.0192079299956, None, None]"
CNc1cncnc1N,"[69.0554829230054, 103.242173243013, None, None, None, None, None, None, None, 92.3304192420256, None, None, 83.3796308660096, 105.169253382034, 107.403812931029, 89.1125530900173, None]"
C=C1C=NC(C)=NC1=O,"[None, None, None, None, 101.514640966023, None, None, None, None, 110.65681958702, None, 101.633867676007, 90.773569412997, None, None]"
C=C(C#N)OC(C)=O,"[None, None, None, 94.917011339987, 77.008531989008, None, None, 113.801267186035, None, 97.2463247480272, None, None]"
C[C@@H]1CC(=O)O1,"[None, None, None, None, None, None, 101.20904408301, None, None, None, 99.3861304380109, None]"
OCC[C@H](O)CO,"[96.902449815968, 89.4614480939925, None, None, None, 98.6142943679977, 105.626079933987, 91.7480908899977, None, 98.3049324309941, None, None, 105.472967738017, 93.5678669900046, None, 105.778564620994]"
Cc1n[nH]c(=O)o1,"[115.775410499973, None, None, None, None, None, None, 89.9678478570337, None, None, 95.7798362150558]"
CC(C)CCC(CO)CO,"[85.7980505520388, None, 84.8969476279954, 86.2341693070078, 86.9746299269932, 84.9766412709012, None, None, None, None, None, None, 93.2334046930287, None, None, None, 96.4625660070442, None, 94.6660077400144, None, 95.9097305780132, None, None, None, None, None, None]"
C=C(C(=O)OC)C(C)C,"[None, 101.884243767017, None, 99.6070136060239, 93.7749449600169, 99.5386151250183, 74.9829329370214, None, 109.413724258019, None, 97.9271720130204, None, None, 86.2209916180411, None, None, None, None, None, None]"
C=C(CC)C(=O)OCC,"[None, 102.62344936897, 77.3379742139966, 101.707913737963, None, None, 94.561841245992, 89.8875267049868, 110.151674842011, None, 84.8335692190127, None, None, None, None, 95.8287819170036, None, 101.493305660006, None, None]"
C=C(CC(C)C)C(=O)OC,"[None, 102.395663601975, 74.5587368530223, 88.177564679988, None, 102.021040728993, None, None, 93.4147547940345, 110.16234249502, None, 86.1601232450165, None, 95.6599819960017, None, None, None, None, None, None, 97.9328195940062, None, None]"
C=C(CCCC)C(=O)OC,"[None, 101.847848245002, 76.0453056740144, None, 89.0071315780337, 102.263259203023, None, None, 93.4160098120313, 110.184932819034, None, 85.489943633032, None, 97.2651500180154, None, 96.8541316230187, None, 100.171771706025, None, None, None, None, None]"
C=CCCCC=C,"[None, 99.1526970899939, 74.7501270980028, None, None, None, 109.574994071004, None, 105.528816039018, 84.1138163960108, None, 97.7150739710209, None, None, None, None, None, None]"
C=C(CCC)C(=O)OC,"[None, 101.957662319975, 75.7899095109814, None, 102.053671196982, None, None, 93.900446760021, 110.186187836995, None, 85.7434572689983, None, 97.2557373830035, None, 99.8950402370101, None, None, 97.8832463829886, None, None]"
C[C@H](OO)c1ccccc1,"[None, None, 45.6456321690048, None, None, None, None, None, None, None, 101.701011139016, None, None, None, None, 111.299388803038, 111.118038702032, 111.375944901023, None, None]"
CCCCOCCC,"[88.902337575013, 88.3457370919915, 85.5244566280162, 86.3715937779819, 86.9551771480066, 85.3694619050152, 90.1830834439897, 100.21820737205, None, None, 96.7719279440479, None, 98.2409265130487, None, 93.3764767450598, None, 93.6632483580492, None, 98.0752641370389, None, 99.9301807410284, None, None]"
C[C@@H]1CCCC(C)(C)C1,"[None, None, None, None, None, 85.7465948139904, None, None, None, 100.422775305998, None, None, None, 97.4885432220221, None, 96.5403771229904, None, 97.6473029990136, None, None, None, None, None, None, None, 97.8110828479925, None]"
CCCC1=CCCC1,"[89.6183253439887, 74.3372261759751, 103.930550616023, None, None, None, None, None, 100.061957631017, None, None, 97.4257923220022, None, 84.92957809602, None, 112.764622318013, 83.8634403050009, None, 95.1573472870223, None, 85.0343720990051, None]"
CCC/C(C)=C(\C)CC,"[89.1439285399737, 72.4157936179752, 94.5693713540087, 96.3496143869727, None, None, 94.2499692729946, 73.9274627990109, 100.120315968012, None, None, 96.830913790006, None, 84.7614056840166, None, 85.459823201001, None, None, 85.4610782189979, None, None, 84.0617331489996, None, 99.8184841390251, None, None]"
C=C(C)CCCC(C)C,"[None, 98.6663776149733, 97.0160289450023, 75.5389059110088, 87.7903916269668, 86.2931551530016, 87.3875308489851, None, 111.048385202994, None, 88.7373027080016, None, None, 86.367201214993, None, 96.6050105500056, None, 97.9447422650117, None, 95.5131448900157, None, None, None, None, None, None]"
CCCC[C@H](C)C(C)C,"[None, 86.8899162120644, None, None, None, None, 85.9593203650954, None, 100.153573945106, None, None, 97.1139203491118, None, 96.3514969141106, None, 96.2190925151239, None, None, 98.8834957291028, None, None, 93.7423144920993, None, None, None, None, None, None]"
CCC(CC)[C@@H](C)CC,"[None, 83.0125381009733, None, None, None, None, None, 88.1869773149642, None, None, None, None, None, 93.0294642680085, None, None, None, None, None, None, 98.9280488679903, None, None, 96.3307891170202, None, 99.7507131670178, None, None]"
CCCCC(C)=C(C)C,"[89.1796965530261, 87.4019635559844, 72.4797995360276, 93.9650801870005, 95.9072205420195, None, 96.164499232012, None, 100.099608171029, None, None, 97.0354817240245, None, 97.0009687290047, None, 84.4369835310152, None, 85.1448136830116, None, None, 84.9935840140011, None, None, None, None, None]"
CCCC(C)(CC)CC,"[87.972369236971, 86.473877745009, 83.8684603769882, 84.9766412710439, 83.3990836449961, None, None, None, 100.112158351033, None, None, 96.1212011110143, None, 96.103630859023, None, 99.1024963700136, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(CC)CC(C)C,"[None, 84.1445643369688, None, None, 84.9816613429955, 84.3855277930025, 86.7763370830301, None, None, None, None, None, None, 94.0999946220166, None, None, None, None, None, 95.4773768770347, None, 94.4181416850338, None, None, None, None, None, None]"
CCNCc1ccccc1,"[82.4025993530151, 83.7391935229935, 72.1208643880064, 93.6864661909906, None, None, None, None, None, None, 100.342454154022, None, None, 90.3136053160168, None, 93.5270789050006, 78.8803913360261, None, 110.833777125037, 110.858877485009, 111.141256535009, None, None]"
CCOC(=O)NC#N,"[91.5742708970086, None, None, None, 90.8005522999645, None, None, 101.773174674012, None, None, 97.0135189090443, None, None]"
CC(C)N(C#N)C(C)C,"[84.3855277930025, None, 76.813376690037, None, None, None, None, None, None, None, None, 91.4694768940234, None, None, None, None, None, None, None, None, None, None]"
CC(C)COCO,"[89.1608712830379, None, 85.1027705800108, None, 89.5875774030307, 99.0240577450333, None, None, None, 96.080413026046, None, None, None, 94.7500939460161, None, 95.8225068270194, None, 102.835547411041]"
Cc1ccc(NC=O)cc1,"[103.381480240982, None, None, None, None, 87.9265610799797, None, None, None, None, None, None, None, 111.101723468038, 111.296878767009, 97.7395468220304, 92.5249470319982, None, None]"
Cc1cccc(NC=O)c1,"[102.673650089022, None, None, None, None, None, 88.7555004689913, None, None, None, None, None, None, 111.776295643047, None, 110.971201596046, 98.9355789760426, 92.3530095660399, None]"
C=CCOCCC#N,"[None, 96.4443682460188, 72.6391868219819, 86.6909958590316, 80.2370657939894, None, None, 109.756971681009, None, 106.943848834013, 80.5796857080161, None, 94.7099333700105, None, 93.1606136489984, None]"
CCCCCCN1CC1,"[89.2010318590079, 87.5839411659886, 87.6366519219982, 88.1279914690062, 84.3089716950174, 79.2154811420005, None, None, None, 100.131611130019, None, None, 97.1032526960318, None, 97.3404510980036, None, 97.1208229480231, None, 97.8110828480281, None, 93.7266267670319, None, 104.64214582201, None, None, None]"
N#CCCNCC(=O)O,"[None, None, 77.0430449840279, 83.6940128750006, None, 86.0339939360139, None, 111.515251898992, 93.5496692290149, None, 89.4934510530187, None, 93.867188782998, 77.0932457040081, None, None]"
NCO,"[89.2694303400136, 93.019424124016, None, None, 92.7238673850132, None, 105.168625873]"
C[C@H](C#N)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 100.89026951103, None, None, None, 92.3504995300463, None, 101.252969713042, None, 97.97988276903, None, None, None, None, None]"
Cc1ccc(N)c(C)c1O,"[103.919882962979, None, None, None, 105.414609400986, None, 104.666618673019, None, 112.982995449996, None, 88.6714142630253, None, None, 110.788596477008, 112.371174175007, 90.1278626520221, None, 89.8636813630113, None, None, 83.9519190739915]"
Cc1cccc(C)c1NO,"[101.461302701015, None, None, None, None, None, None, None, 50.058275456993, None, 90.6512051579849, None, None, 111.012617190013, 111.390377608022, None, None, None, None, 82.0173088270248, 69.6867569770168]"
Cc1ccc(C)c(NO)c1,"[102.516772839025, None, None, None, 104.136373568003, None, 85.9618304010177, 52.971799743985, None, None, 89.6484457760197, None, None, None, 110.674389838975, 89.4495254230226, None, None, 80.2364382850267, None, 112.095697724025]"
Cc1cc(O)c(C)cc1N,"[104.173396599016, None, None, 112.226847105015, None, 103.884114950033, None, None, 105.065086888012, None, 88.8082112250366, None, None, 111.367787284008, 77.5036365900064, 89.81787320602, None, None, 111.494544102009, 87.2375561980071, None]"
Cc1c(N)ccc(O)c1C,"[102.118932132995, None, 103.698372286038, None, None, None, 111.134353935991, None, 101.992802824029, None, 88.4172731180249, None, None, 87.5186802300464, None, 111.758725391055, 111.496426629004, 77.6523562230233, 90.294780045993, None, None]"
Cc1cccc(NO)c1C,"[101.496443204998, None, None, None, None, 84.4827916880066, 52.8356302910077, None, None, None, 90.6844631350079, None, None, 111.441833345999, 110.782321387024, 112.294618077022, 80.0833260890209, 69.5832179920285, 88.5929756380093, None, None]"
C1=C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, 108.823865797992, 108.824493306991, None, 98.1317399469855, None, 98.1286024019934, None, None]"
COC(=O)[C@H](C)C(=O)O,"[94.7049132979875, None, None, None, None, None, None, 111.204634944028, 98.6393947280414, None, None, None, 101.185198741034, None, None, 112.014121554017]"
CC1=CC1,"[104.658461055987, None, None, None, 86.2366793430015, None, None, 108.869046445968, 98.3055599399747, None]"
C=C1CCC[C@H](C)C1,"[None, None, None, None, None, None, None, None, 110.286589276991, None, 85.844486217993, None, 97.7552345469908, None, 97.7420568580241, None, None, 100.438463030994, None, None, 87.2168484010237, None]"
C=C1C=CCC=C1,"[None, None, None, None, None, None, None, 111.658951460022, None, 110.13159455399, 109.00772593501, 60.1103421280108, None, None, None]"
CCC[C@@H]1CCC(=O)N1C,"[88.3231467680128, 88.4950842339711, None, None, None, None, None, None, 95.9524011900125, None, 99.6816871770137, None, None, 96.303806230017, None, 97.9190143960053, None, None, 95.9022004699965, None, 93.4957034550085, None, 92.6190733820102, None, None]"
NOCCCC(=O)O,"[60.6525099040331, 58.3382567119548, None, 86.7945348440199, 95.6932399730247, None, 111.740527629994, 87.1471949020212, None, 95.01302021703, None, 98.4913026040229, None, 92.7389276010287, None, 113.171875659019]"
CCCCOCCCOC,"[88.9029650839757, None, 85.7089442739785, 86.9852975799663, 86.8704634329708, 86.6922508769927, 86.8510106539486, 85.5928551089862, 85.9091196449724, None, None, None, 96.7593777640082, None, 97.4107321060045, None, 93.527706413999, None, 93.3814968170115, None, 99.3616575870013, None, 93.4329525550242, None, 95.1335019450111, None, None]"
N/C=C1/C=CC=CC1=O,"[124.660310430906, None, None, None, None, None, None, None, None, 90.8639307090185, None, None, 109.932046691995, 112.537464060016, 108.847083630987, 113.013115881992]"
CC(C)(C)CCCO,"[86.1155701060219, None, None, 82.784124825015, 87.6310043410482, 84.3836452660072, 94.9722321319903, 99.9916766230158, None, None, None, None, None, None, None, None, 95.6656295770231, None, 95.4209010670346, None, 93.3080782640542, None, 103.523924784015]"
C=CC(=O)OCCOC,"[None, 105.166115836971, None, None, 95.2194706779724, 84.9207929700065, 85.6505859370188, None, 110.776046297004, None, 112.668613441005, 99.1627372340042, None, 95.1491896700072, None, 96.2435653660264, None, None]"
CCCCC(C)(CO)CO,"[89.2844905560469, 87.3235249310397, 86.5604739870401, 86.5836918200171, 87.9259335710526, 85.3983273190493, None, None, None, 100.039367307074, None, None, 97.1120378220453, None, 97.2074191900898, None, 96.2416828390668, None, 99.6691369970454, None, None, None, None, None, None, None, None]"
CC(C)(CO)CCCO,"[82.5224535720336, None, 83.3482554160175, 95.6160563660056, 84.3001865690396, 86.7870047360389, 85.1316359940449, 95.0927138600071, None, None, None, None, None, None, 91.2040405870159, None, 101.895538929024, 92.4471359160163, None, 92.3567746200304, None, 89.3961871580502, None, 103.390265367032]"
COCc1cc(=O)nc[nH]1,"[85.1749341150426, 75.6995482150312, 101.62508255003, None, None, None, None, None, None, None, 96.7066670080343, None, None, 82.2331719230149, None, None, 103.069608268056, 97.353628787006]"
C[C@@H]1CCC(=O)OC1,"[None, None, None, None, None, None, None, None, 102.194233213019, None, None, None, 96.2153274610264, None, 90.5545687720148, None, 94.3491156950297, None]"
CC1(C)CCC(=O)O1,"[87.3492528000104, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6416554180279, None, 93.5546893010022, None]"
C[C@H]1C[C@H](C)N=N1,"[None, None, None, None, None, None, None, 100.947372830028, None, None, None, 97.3115856840765, None, None, None, None, None]"
CO[C@H](C)CN,"[84.1916275120283, None, None, None, 87.966721656021, 94.3095826280225, None, None, None, 101.206534047016, None, None, None, None, 99.6697645060082, None]"
CCC(C)(C)COC(N)=O,"[89.3742243429987, None, 87.1170744699903, None, None, 93.7266267669962, 100.754100058017, 106.697865306027, None, None, None, None, 97.5701193920301, None, None, None, None, None, None, None, 96.3031787210186, None, None, None]"
CC(=N)C(=O)O,"[None, None, 95.6511968700239, None, None, 92.7979134470224, None, None, 96.0496650850166, None]"
CCCOC[C@@H]1CO1,"[90.327410513982, 85.9423776219955, 85.9486527119796, 83.3702182309977, None, None, None, None, 99.9973242040016, None, None, 98.081539227023, None, 94.072384226015, None, 93.8502460400051, None, None, 103.573497994997, None]"
CC(=O)CCCC(=O)O,"[82.7985575319785, None, 82.0731571279551, 81.6596286970005, 83.621221831006, 93.3049407189907, None, 109.020903624012, 94.8065697560518, None, None, 90.5043680519989, None, 95.4202735580005, None, 90.4209093550313, None, 111.458776089028]"
CC(=O)CCCCC(=O)O,"[85.3732269590413, None, 83.955684127982, 83.9613317089677, 89.021564285033, 86.0923522730092, 95.2200981870065, None, 111.820848782006, 96.7342774040359, None, None, 89.9352173890091, None, 97.4138696510323, None, 98.9707194800253, None, 90.7798445030168, None, 111.880462137033]"
O=C1COCC1=O,"[None, None, None, None, None, None, None, 75.3305729230354, None, None, None]"
CCC(=O)C(=O)CC(C)C,"[82.9899477769947, None, None, 74.2318046639916, None, None, 79.4282066929984, 88.1160687979649, None, None, None, None, 87.2030432030229, None, None, None, 94.8674381290052, None, None, None, None, None, None]"
CCC(=O)/C=C/C(C)C,"[84.1665271519847, None, None, 96.7104320619891, None, 97.698131228028, 69.8825397850218, None, 100.437835521995, None, None, 88.8552744000248, None, 106.889883060006, 105.147290567019, 77.3825273530268, None, None, None, None, None, None]"
CC(=O)/C(C)=C/C(C)C,"[None, None, 93.3827518349726, None, None, 96.3031787209829, 68.9902219869919, None, 95.6982600450121, None, None, 88.3156166599962, None, None, 104.354746699986, 79.8988384429873, None, None, None, None, None, None]"
CC1(C)CC(=O)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.0762780970252, None, 79.8969559160277, None]"
Cc1cc(C)c(N)cc1N,"[104.224852336993, None, None, None, None, 105.935441870991, None, None, None, None, 88.2403155799722, None, None, 110.357497793991, None, None, None, 90.3393331849875, None, 112.303403203036, None, None]"
CC(=O)C[C@H](C)C=C(C)C,"[84.8473744169779, None, 84.2393181960149, None, None, None, None, 98.0018455840102, None, 95.0833012249952, None, None, 89.3146109880065, None, None, 99.9916766230158, None, None, 106.414858746993, 87.2532439230032, None, None, None, None, None]"
COC(=O)C[C@H](C)OC,"[93.2321496749962, 101.126840404003, None, 93.8841315260266, None, None, None, 85.4497830570264, 98.2472016029972, None, None, 92.9698509130164, None, None, 100.484271188021, None, None, 94.0127708710228, None, None]"
NNc1ncnc(N)c1N,"[56.6195095610139, 86.8855236490041, None, None, None, None, 107.480369029014, None, 105.275929912015, None, 78.4022294780206, None, 70.8846716580242, 107.209912650019, 88.6481964300125, None, 81.5466770770003, None]"
CC(=O)C(C#N)C(C)=O,"[None, None, 68.6959202659858, None, None, None, None, None, None, None, None, 85.8181308400238, None, None, None]"
CCC(C)=C1C=CC=C1,"[None, 96.8102059929869, 99.0761409919731, None, None, None, None, None, None, 100.073252793024, None, None, None, None, 80.2100829070219, None, None, 114.114394177029, 114.340924926028, None, None]"
CC(C)N1CC[C@@H]1CO,"[83.6243593759981, None, 83.0746614919948, None, None, None, None, 97.2789552160162, None, None, None, None, 90.6047694920308, None, None, None, 93.9845329660228, None, 101.201513975029, None, None, 91.1400346690348, None, None]"
C=C[C@H](O)CN(CC)CC,"[None, None, None, None, 80.1837275289814, 76.4073783669563, 81.5109090640192, None, None, 109.505340572002, None, 107.10825619199, None, 101.968329973019, 95.907848051018, None, 92.1603643029913, None, 99.3836204020172, None, None, None, None, None, None, None]"
CC(C)OC[C@H](O)CN,"[85.8325635470231, None, 85.7980505520032, 86.5855743470124, None, None, None, None, None, None, None, 93.2779578320232, None, None, None, 94.4545372070132, None, None, 105.957404686006, 93.0771549520308, None, 101.382864075999, None]"
CC(=O)C(C)(C)C(C)=O,"[85.2596478299714, None, 69.7727257099781, 77.1214836090438, None, None, None, None, 94.3240153350217, None, None, 100.077017847014, None, None, None, None, None, None, None, None]"
CC[C@H](O)C(C)=O,"[90.7252512200119, None, None, None, 88.5967406920355, None, 100.903447200032, None, None, 97.7759423440099, None, None, 105.89151624103, 95.0789086620063, None, None]"
CC[C@](O)(C(C)=O)C(=O)O,"[91.1538398669999, None, None, None, 92.1314988889571, None, None, None, 112.183548983982, 99.6616068889931, None, None, 97.7615096370106, None, 107.517392059992, 94.1257224909873, None, None, None]"
CC1(CO)COC1,"[91.8547674200138, 87.1057793080188, None, None, None, None, None, 99.8755874580236, None, None, 94.5373683950181, None, 102.736400989042, None, None, None, None]"
N[C@H]1CCC[C@H]1N,"[None, None, None, None, None, None, None, 98.9826421509952, None, None, 95.5464028670031, None, 95.2213532050034, None, 95.5545604840182, None, None, 98.9926822950055, None]"
C[C@@H]1C[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 97.312840702002, None, None, None, 106.792619165002, None, None, 109.844822941001, 110.770398716018, 111.267385844012, None, None]"
CC(=O)N(N)C(C)=O,"[90.4472647330004, None, None, 83.1430599730361, None, None, None, 96.8497390600298, None, None, 85.9812831800399, None, None, None, None]"
COc1cnccn1,"[77.5965079220216, 105.308560380004, None, None, None, None, None, None, None, None, None, 107.105118647034, 108.855868757001, 107.225600375015]"
CO[C@@H]1OC[C@@H](O)[C@H]2O[C@@H]12,"[86.6370300849895, None, None, None, None, None, None, None, None, None, None, 96.4374656471432, None, None, None, 96.3816173459276, None, None, 108.021909296002, None, None]"
COC(=O)CNC=O,"[None, 100.511881583987, None, 85.2031720200426, None, 99.3792278389926, None, None, None, None, 80.2389483210203, None, 110.463546815044, 94.5643512820213]"
O=CNc1ncccn1,"[None, 100.230130042985, None, None, None, None, None, None, None, 95.1724075030199, 114.029052953031, 105.914734074007, 115.127821212003, None]"
CC(=C=O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 91.0923439850482, None, None, 110.509982481034, 110.824991999023, 111.758097882021, None, None]"
C[C@H](CO)[C@H](N)C(=O)O,"[None, None, 96.5121392180261, None, None, None, None, 112.659828315028, 102.966696792031, None, None, None, 94.9182663580195, None, 111.567335146039, None, 101.655202982025, None, None]"
Nc1ccccc1C1CC1,"[105.42715958099, None, None, None, None, None, 111.950115635965, None, None, None, None, 93.0947252039864, None, 111.56482511001, 110.810559291988, 111.953880689991, 110.403305950982, 95.8011715210019, None, None, None, None]"
Nc1ccc(C2CC2)cc1,"[104.817220832996, None, None, None, 110.328632379956, None, None, None, None, None, None, 89.9433750059885, None, 111.515251898992, 109.160210622017, 94.9521518440053, None, None, None, None, None, None]"
CC[C@H](N=C(N)N)C(=O)O,"[89.5894599299903, None, None, None, 101.341448481997, None, None, None, 111.931917874975, 99.6421541100065, None, None, 96.4343281020085, None, None, 99.3428323170132, None, None, None, None]"
Nc1ncc(C(=O)O)cn1,"[116.547246570022, None, None, None, None, None, None, None, None, None, 109.276299787009, None, 106.031450748034, 113.953751873042, None]"
COC(=O)c1cc[nH]c1C,"[93.0821750239825, 99.7670284010123, None, 117.132084958008, None, None, None, None, 112.921499567973, None, None, None, None, 118.512604757982, 118.420360935001, 94.5900791510277, 87.1729227710276, None, None]"
CC(=O)C1=C(C)CCC1,"[None, None, 98.3130900480091, None, 102.461552047022, None, None, None, None, 94.4388494820171, None, None, 83.9983547400169, None, None, 78.9531823800206, None, 95.3656802749957, None, 84.1131888870123, None]"
Cc1cc(C)c(N)c(N)c1,"[102.639137094038, None, None, 103.160597073005, None, None, None, 106.177032836058, None, None, 88.4329608430209, None, None, 111.374689883062, 89.7626524140524, None, None, 82.776594717034, None, None, None, 111.598710595996]"
Cc1cnc(=O)[nH]c1NO,"[108.781822695045, None, None, None, None, None, None, None, None, None, 88.9839137450567, None, None, 101.963309901032, None, None, None]"
O=C=NCc1ccccc1,"[None, None, 81.1927620010377, 93.7768274870121, None, None, None, None, None, None, 80.0933662330312, None, 111.200242381003, 111.249815592021, None, None, None]"
CC(C)=C1OC(=O)C1(C)C,"[None, None, None, None, None, None, None, 78.2767276780164, None, None, 88.4888091440226, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccn(C)c(=N)c1,"[102.993052170036, None, None, None, 74.3453837930259, None, None, None, None, 89.9000768850265, None, None, 115.039342443012, 111.032069969035, None, None, None, 98.2610068010336, 112.81043047504]"
CC[C@H](O)CCO,"[90.6581077570031, None, None, None, 88.7341651629738, 96.2247400959669, 98.9443641019848, None, None, 98.669515160001, None, None, 104.126960932991, 99.3654226409918, None, 94.0152809070165, None, 104.246187643011]"
Cc1[nH]nc2ccccc12,"[111.888619754013, None, None, None, None, None, None, None, None, None, None, 84.2242579800173, None, None, 91.5736433880101, 112.609627595012, 110.699490199019, None, None]"
CN(C)CCCO,"[79.8593053759801, None, 82.2218767610077, 84.2173553810347, 89.2286422549738, 99.2160754990122, 93.4109897400084, None, None, None, None, None, 91.7236180390239, None, 98.2999123590068, None, 91.9859168010037, None, 106.783206529955]"
CCCCNCC(=O)O,"[88.329421857997, 87.9045982649994, 83.3143699300317, 83.2685617730046, 78.309358146041, 86.172045916022, None, 109.654687714017, 100.32111884804, None, None, 96.0151520900324, None, 97.5531766490016, None, 91.686595008046, None, 92.8029335190454, 76.4506764879897, None, None]"
C=CCNCC(=O)OCC,"[None, 92.3686972909647, 71.6019144449612, 81.1896244559743, 86.1187076509783, None, 100.664366270994, None, 90.3192528970026, 109.767639334017, None, 107.488526645993, 77.297813637991, None, 98.0112582189865, 79.3453755049935, None, 96.2391728030018, None, 101.49142313301, None, None]"
CC(C)CNCC(=O)O,"[88.0106472860171, None, 81.6615112240314, 83.6500872449688, 77.703184452002, 86.012031120998, None, 109.557423819013, None, None, None, 94.465204860022, None, None, None, 91.362172855009, None, 92.3548920930352, 75.7146084310289, None, None]"
CC[C@@H]1CCCCCC1=O,"[89.184089116015, None, None, None, None, None, None, None, None, None, 100.378222167039, None, None, 96.0609602470237, None, None, 95.3769754370385, None, 96.4619384980101, None, 97.2701700900384, None, 95.2044104620105, None, 89.63024801503, None]"
CCOC(=O)CNC(C)C,"[90.2615220690056, None, 102.390016020989, None, 85.471745871971, 80.1165840660083, 84.5141671379987, 82.2808626069658, None, 101.47761793501, None, None, 96.177049412016, None, 78.2654325159736, None, 97.7345267500431, 89.944630024021, None, None, None, None, None, None]"
CCNCC(=O)OCC,"[82.8964489359811, 85.2565102849793, 79.9590793069779, 86.1751834609784, None, 100.604752916002, None, 90.2985450999835, 100.553924687023, None, None, 90.8702057990027, None, 97.2049091540248, 79.0015005730413, None, 96.2134449340311, None, 101.504600822013, None, None]"
CC(C)NCC(=O)O,"[85.350636635027, None, 84.2838713350095, 80.3757452830317, 87.1729227710276, None, 113.154305407028, None, None, None, 91.3351899680415, None, None, None, 95.1843301740255, 77.56889752602, None, None]"
C[C@H](N)C1(O)CCCCC1,"[None, None, None, 99.5856783000064, None, None, None, None, None, None, 100.269663110027, None, None, None, 99.5725006110397, None, 106.061571180029, None, None, None, None, 97.5782770090452, None, None, None, None, None]"
CC1(C)C(=O)C=C1O,"[None, None, None, None, None, None, 120.801757589981, None, None, None, None, None, None, None, None, 86.338963309993]"
CC1=CC(C)=NCCN1,"[100.07890037401, None, None, 91.9834067649743, None, None, None, None, None, 90.4648349849917, None, None, 108.705266597024, 92.6184458730118, None, None, 82.0066411740161, None, 89.9879281450187, None, 88.9688535290234]"
CCC[C@@H]1OCCC1=O,"[88.7492253790428, 88.2076851119833, None, None, None, None, None, None, None, 99.6678819790129, None, None, 96.4870388580538, None, 97.4408525380712, None, None, 92.4841589470298, None, 91.2636539420437, None]"
N[C@H]1C[C@H]1N,"[None, None, None, None, None, 93.6174402009865, None, None, 108.588549922998, None, None, 93.6444230879897, None]"
C[C@@H]1OCCC1=O,"[None, None, None, None, None, None, None, 101.532838727013, None, None, None, 93.6965063350366, None, 91.3220122790391, None]"
C=C1COC(C)(C)OC1,"[None, None, None, None, 87.1032692720251, None, None, None, None, 110.315454691061, None, 77.6423160790843, None, 99.7287503520733, None, None, None, None, None, None, None]"
C=C1COC(C(C)C)OC1,"[None, None, None, None, None, 89.746964688985, None, None, None, None, 110.164852531013, None, None, None, 96.2366627670082, 96.7405524940201, None, None, None, None, None, None, None, None]"
C=C1COC(C(=C)C)OC1,"[None, None, None, None, None, None, 102.844332537019, None, None, None, 110.187442855028, None, None, None, 83.3338227090182, 110.604736340008, None, 89.4319551710312, None, None, None, None]"
C=C1COCOC1,"[None, None, None, None, None, None, None, 110.213170723998, None, 80.0500681119978, None, None, None, None, None]"
C=C[C@H](O)CCCCC,"[None, None, None, None, 89.1401634859832, 86.8736009779986, None, None, 109.472082595015, None, 107.511744479006, None, 104.229872409016, None, None, 96.1864620470279, None, 97.333548499021, None, 97.0881924799985, None, None, None, None]"
CO[C@H](C)C(=N)N,"[84.3089716950174, None, None, None, None, 100.188714449018, 94.6986382080033, None, None, None, 100.499331404018, None, None, 94.1276050180182, 101.04965679702, None]"
CCCn1nncc1C,"[90.4221643729924, 84.0799309099893, None, None, None, None, None, 113.244039194015, None, 100.91223232601, None, None, 97.0461493770333, None, 92.4333307180512, None, 117.718178364026, 90.0688768060283, None, None]"
CCC(=O)c1ccco1,"[84.3328170369929, 86.1613782629776, None, 106.537223002005, None, None, None, None, None, 100.382614730028, None, None, 89.034114465037, None, 119.332131512018, 118.594180928026, 117.68429287804]"
C=CN(C)C(C)=O,"[None, 107.297136401013, None, None, 87.0524410429751, None, 111.109881085017, None, 106.335792613014, None, None, None, 98.3068149579893, None, None]"
C=CN(CC)C(C)=O,"[None, None, None, None, 83.5283504990265, 87.0034953410273, None, 110.604736340008, None, 105.488027954014, 96.1701468130334, None, 100.672523888009, None, None, 98.1700179960137, None, None]"
CCCOC(=O)C(C)(C)O,"[90.540763574014, 88.9098676829939, None, 102.228746208004, None, 89.0140341770163, 74.298320618002, None, 89.617697835026, 99.7814611080115, None, None, 97.9083467429966, None, 96.6602313420445, None, None, None, None, None, None, None, 108.196984307024]"
NCCC1=CCCC1,"[86.8359504380223, 67.7433616040009, 103.874702314986, None, None, None, None, None, 98.1216998030287, None, 91.4368464259988, None, 84.9076152810041, None, 112.566329474014, 83.8132395850206, None, 95.1573472870223, None, 84.7645432290087, None]"
CC(=O)NCCCN(C)C,"[88.6714142630609, None, 100.784847999011, 100.162359071049, 84.260025993034, 83.2597766470625, 81.3151262560142, 79.2631718259871, None, 97.0348542150618, None, None, 109.57122901705, 90.5589613350751, None, 97.2664050360479, None, 91.0766562600521, None, 92.0725130430704, None, None, None, None, None]"
CC(=O)NCCN(C)C,"[89.6829587710039, None, 101.79011741697, 99.0046049660111, 76.4751493390349, 82.1980314189966, 79.3955762250095, None, 97.3122131930392, None, None, None, 90.3437257480121, None, 91.2040405870159, None, 92.495454109037, None, None, None, None, None]"
O=Cn1ccnc1,"[None, 86.3734763050128, None, None, None, None, None, 94.6754203750262, 119.684791570019, 115.732112379011, 116.808290314005]"
NCCN(CCO)CCO,"[86.148828082938, 69.7614305479352, 77.1271311899226, 78.0577270369272, 80.4723816689304, 96.1808144659352, None, None, None, 97.9585474629412, None, 86.4230495159233, None, 83.4204189509423, None, 88.9675985109195, None, 92.8230138069234, None, 100.307313649932, None, None, None, None, None]"
C[C@H](O)[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, None, None, 100.716449518005, None, None, None, 105.12846529703, None, 107.534962312019, 107.480369029014, 83.7824916440269, None, 97.4088495790093, None, 97.5676093560365, None]"
C[C@@H]1CCC[C@]1(N)C(=O)O,"[None, None, None, None, None, None, None, None, 110.864525065995, None, 100.130356112022, None, None, None, 96.6414060720207, None, 95.5658556460253, None, 96.3113363380337, None, 99.7588707840329, None, None]"
CCCC1=CCC(=O)O1,"[90.3531383829883, 75.5188256228811, 110.165480039976, None, None, None, None, None, None, 100.338061590997, None, None, 97.7232315880003, None, 85.3757369949993, None, 117.227466326017, 75.6211095900153, None]"
CCOc1cc(C)nn1C,"[90.0977422199911, None, None, None, None, 107.947235725012, None, None, 82.5670067110281, None, 101.659595544978, None, None, 95.7559908729733, None, 118.924878171012, 91.0427707740307, None, None, None, None, None]"
CCOc1cc(C)[nH]n1,"[None, 68.7109804819835, 107.617165990989, None, None, 110.879585282028, None, None, None, 101.294385307008, None, None, None, None, 120.103967582031, 89.7752025940207, None, None, 96.4198953950093]"
Cc1cc(=O)n(C)n1C,"[109.134482753011, None, None, None, None, 66.7813903070041, None, 58.527136921013, None, 91.3113446260303, None, None, 119.399274975027, 93.0219341600275, None, None, 89.9421199880273, None, None]"
O=C(O)Cc1no[nH]c1=O,"[None, 112.005963937002, None, None, None, None, None, None, None, None, 113.853350433046, 91.6702797740515, None, 89.3980696850098]"
Cc1cc(=O)[nH]n1C,"[109.175270838015, None, None, None, None, None, 59.9227169370208, None, 91.7449533450057, None, None, 119.414335191024, 78.3564213210292, None, None, None]"
CC1=NN(C)C(=O)C1(C)C,"[106.062198688956, None, None, 88.9958364159552, None, None, None, 66.3722544390027, None, None, 84.9251855329954, None, None, 92.5205544690093, None, None, None, None, None, None, None, None]"
COc1cc(C)[nH]n1,"[67.4716502070092, 107.526804695003, None, None, 110.946728744965, None, None, None, None, None, None, 120.162953427989, 89.8479936380153, None, None, 96.6771740850018]"
CC1=NNC(=O)C1(C)C,"[106.196485614974, None, None, None, None, None, 66.8598289319845, None, None, 85.7873828989945, None, None, 100.24205271399, None, None, None, None, None, None]"
CC[C@@H]1O[C@@H]1C,"[86.9790224900178, None, None, None, None, None, 100.231385061017, None, None, 95.1975078630279, None, None, None, 97.6171825670183, None, None]"
Nc1cc(N)c(N)cc1N,"[105.63110000601, None, None, None, None, None, None, None, None, None, 79.5988891410312, None, 111.845321633015, None, None, None, None, None, None, None]"
C=CCOCCN(C)C,"[None, 95.7252429319796, 70.3217960849829, 84.0686357479822, 76.866714955045, 79.1803406380179, 78.9280820200127, None, 109.655315223016, None, 107.117668827038, 79.5857114520288, None, 93.0771549520308, None, 89.037252010029, None, 91.7179704580381, None, None, None, None, None]"
C=COCCN(CC)CC,"[None, 100.634873348033, 66.5103064190108, 79.6020266860233, 76.7807462220124, 75.84701282998, 81.2900258960062, None, None, 115.729602343017, None, 108.520778951026, 95.776698670028, None, 90.1749258270459, None, 90.9317016810258, None, 99.267531237025, None, None, None, None, None, None, None]"
O=C1OC(=O)C2=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 82.9196667689938, None, 95.7465782379971, None, None, None]"
O=C1N=NC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 74.4344900710149, None, 97.7131914440256, None, 97.5650993200071, None, 77.2513779720369, None]"
CC[C@@H]1OCCOC1=O,"[91.5359928480339, None, None, None, None, None, None, None, None, 100.808693341022, None, None, 98.9826421510308, None, None, 94.6898530820255, None, 96.4261704850291, None]"
C/C=N/NC(=O)OCC,"[None, None, None, 88.2829861919715, None, 98.8138422299933, None, 90.0312262659807, 85.6888639860292, None, None, 100.376967149006, None, 95.9072205420195, None, 101.502090786019, None, None]"
O=C1COCCCO1,"[None, None, None, None, None, None, None, None, 85.9009620280287, None, 96.603128023046, None, 97.9510173550316, None, 95.282221578028, None]"
CCC[C@@H]1CCCO1,"[89.399324702971, 88.7385577259627, None, None, None, None, None, None, 100.071370265993, None, None, 97.2770726889853, None, 98.1260923660176, None, None, 96.6602313420089, None, 96.2674107080019, None, 92.011644669903, None]"
CCc1ccco1,"[75.7233935570781, 110.186815346029, None, None, None, None, None, 100.975610735064, None, None, 84.1125613780853, None, 118.237128307071, 118.122294160076, 117.734493598021]"
CCOC(=O)c1ccon1,"[None, 96.1557141059985, 101.876713658965, None, 107.529314730961, None, None, None, None, None, 101.618179950976, None, None, 96.062842774019, None, 121.744276107885, 118.05766073299]"
O=C(O)c1ccon1,"[None, 111.869166974991, 108.458655560005, None, None, None, None, None, 113.573481419004, 122.116388945051, 118.268503756992]"
CN(C)CCCCC#N,"[80.8338268530166, None, 80.6512217340139, 82.4138945150223, 91.2316509830175, 85.3525191620223, None, None, 91.9012030860035, None, None, None, None, None, 91.1921179160103, None, 98.2810870890186, None, 99.6114061690128, None, 93.3275310430051, None]"
COc1cc(C)cc(O)c1,"[68.9274710870076, 102.15344512798, None, None, 102.655452328032, None, None, 112.868788811999, None, None, 96.8829970370171, None, None, 111.871049502022, 90.4227918819908, None, None, 112.849963542011, 87.7878815910088, 114.684799858016]"
C[C@@H]1O[C@@H]1C=O,"[None, None, None, None, None, None, 98.4047063620275, None, None, None, None, 89.0209367760345]"
CN(C)CCCCCN,"[79.1759480749933, None, 79.5217055340477, 80.1718048580472, 87.3367026200065, 88.2491007060214, 80.8815175369675, 87.0712663130346, 91.4023334310146, None, None, None, None, None, 91.5642307530339, None, 94.003985745045, None, 93.3112158090462, None, 97.272680126032, None, 90.0613466980473, None, 99.5348500710278, None]"
COC(CCC(C)=O)OC,"[None, 88.3024389710294, 87.6241017420299, 84.1276215939759, 83.7172307080133, 84.9647186000026, None, None, None, None, None, None, 92.7759506320422, 97.2990355040368, None, 90.4071041570304, None, 95.0895763150507, None, None, None, None, None]"
C[C@H](O)C[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 112.072479890977, 101.017653837994, None, None, None, 106.226606047005, 95.248963601005, None, None, 98.8590228780219, None, None]"
O[C@@H]1NCCc2nnnn21,"[None, None, None, None, None, None, None, None, None, None, None, 109.131972717017, None, 100.880856876018, 93.8540110940313, None, 91.5159125600132, None]"
N#C[C@H]1CC[C@H]1C#N,"[None, None, None, None, None, None, None, None, None, 100.80932085002, None, 100.826263593013, None, None]"
CC(=O)N1CCC(=O)CC1,"[86.6232248870243, None, 93.9431173720203, None, None, None, None, None, None, None, 97.9579199540141, None, None, 90.1742983180119, None, 90.9348392260178, None, None, None, None, None]"
C=C(C)C(=O)C(C)C,"[None, 97.7941401049996, 91.5560731360188, None, 80.4930894660208, 79.0786841800248, None, 108.277932968033, None, 89.3397113480145, None, None, 87.1917480410157, None, None, None, None, None, None]"
O[C@@H]1/C=C\CCCCC1,"[None, None, None, None, None, None, None, None, None, 103.680174525013, None, 107.415735601999, 106.176405327024, 86.8265378030104, None, 95.6926124640263, None, 94.0033582360109, None, 94.6013743129992, None, 96.8666818030227, None]"
O[C@@H]1C=CCC1,"[None, None, None, None, None, None, 103.45552630301, None, 113.434801929997, 111.710407197999, 84.315874294, None, 95.7886213409979, None]"
CC(C)C(=O)C(C)(C)O,"[78.5609892550478, None, 82.3567911960238, None, 79.3761234460229, 68.1481049090135, None, 88.52206712101, None, None, None, 88.0307275740377, None, None, None, None, None, None, None, None, None, 104.617672971036]"
CNc1ccccc1NC,"[66.9401500839957, None, None, None, None, None, None, None, None, None, 91.5855660590514, None, None, 81.6539811160147, 110.489902193013, 111.400417752033, None, None, None, None, None, None]"
C[C@H](O)[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 106.532830439016, None, 97.3548838050385, None, 96.7581227460471, None, 92.6623715030436, None]"
CCCC(=O)CCC(C)=O,"[89.2556251419771, 82.8462482159651, 85.8827642670033, None, 86.3132354410222, 80.2678137349831, 85.9379850590066, 87.774076393008, None, 99.982891497038, None, None, 97.3241358640448, None, 90.157355575019, None, 92.8035610280438, None, 91.8673176000178, None, 95.094596387038, None, None]"
ONCC1CCCCC1,"[63.8785336729852, 70.8551787349917, 83.5346255890106, None, None, None, None, None, None, 71.4375070870196, 79.6553649509956, 94.0855619150174, None, 95.8959253800124, None, None, None, None, 97.500465892992, None, None, None, None, None]"
NC(=O)C1CCCC1,"[101.127467913037, None, 83.4888174320193, None, None, None, None, None, 112.265752663059, None, 87.4691070190289, None, None, None, None, None, None, None, None]"
ONCCc1ccccc1,"[64.3253200809629, 71.0936321549604, 74.064887269985, 101.811452722987, None, None, None, None, None, None, 71.9633596290117, 84.1495844089918, 92.9685958950195, None, 88.7542454509945, None, 110.910333223022, 110.849464849997, 111.265503317017, None, None]"
CCCNC(=O)CC,"[90.2314016370104, 82.1591258609878, 97.2488347839852, 99.3020442320092, None, 87.5306029009806, 86.6194598329982, 99.7745585089933, None, None, 97.4584227899911, None, 92.1409115240047, None, None, 91.9482662609917, None, 99.7984038510044, None, None]"
CC(C)=CCN,"[97.2168318250125, None, None, 91.7656611420069, 71.232939153001, 87.254498941, None, None, None, None, None, 106.510240115002, None, None, 99.2606286380067, None]"
CCCCCCC(C)C,"[89.2186021110349, 87.4502817489694, 87.7866265730119, 86.8127326049739, 87.5048750320099, 85.594110126983, 87.2890119359842, None, 100.131611130019, None, None, 97.0210490170253, None, 97.3109581750424, None, 96.0433899949254, None, 96.4675860790315, None, 97.29778048604, None, 94.9540343710362, None, None, None, None, None, None]"
CCOC(=O)/C=C(\N)CC,"[89.0661174239562, None, None, None, 117.021015864967, None, None, None, None, 101.348351081015, None, None, 95.2979093030241, None, 119.754445068986, 100.055682540997, None, None, None, 99.756988257002, None, None]"
Cc1ncccc1C(=O)O,"[100.51439161998, None, None, None, None, None, None, None, 110.393265807007, None, 91.2002755330254, None, None, 105.581526795028, 112.898281735032, 110.951121308026, 112.161586169037]"
Cc1ccncc1C(=O)O,"[103.614913588964, None, None, None, None, None, 107.876954716975, None, 110.449741617007, None, 91.1005016020276, None, None, 112.367409121017, 106.147539913026, 106.389130878022, 112.698733873036]"
CCc1ccc(C#N)cn1,"[79.5091553540081, 99.4055832170331, None, None, None, None, None, None, None, None, 100.436580503998, None, None, None, None, 112.450867817984, 112.219944505997, 107.025425003985]"
Cc1cncc(C(=O)O)c1,"[104.740037225977, None, None, None, None, 108.370804300013, None, 111.759352900018, None, None, 90.333058095039, None, None, 105.841943030013, 107.946608216014, 113.795619605014, 111.455638544036]"
C=C1C(=C)C(=C)C1=C,"[None, None, None, None, None, None, None, None, 109.91133889494, None, None, None, None, None, None, None]"
C#C[C@](C)(O)C=C,"[None, None, None, None, None, None, 131.452467847022, 103.036977800032, None, None, 107.827381506029, 108.096582867027, 110.077628780019, None]"
C1=NCCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.927920051006, 79.1652804220202, None, 84.470869017001, None, 111.316959054994, 110.997556974015, 111.468816233003, 111.508976809008]"
CCC1CCNCC1,"[88.933085515971, 86.2555046129897, None, None, None, None, None, None, 98.7347760960146, None, None, 97.0128914000102, None, 95.2633963080042, None, None, None, None, 93.7667873430018, None, None, None, None]"
CCCCC[C@@H]1O[C@@H]1C,"[89.2305247820048, 87.4553018209567, 87.9039707559654, 85.4297027689701, None, None, None, None, None, 99.949633520015, None, None, 97.1114103130112, None, 97.2023991179955, None, 97.3147232289972, None, 95.3135970279845, None, None, None, 97.6265952019946, None, None]"
C#CC(N)(CC)CC,"[None, 116.272397628038, 76.3766304260339, 69.9114051990203, None, None, None, 130.896494873034, 100.016776983024, None, None, None, None, None, None, None, None, None, None, None]"
C=COC(=O)/C=C/C,"[None, 106.492042353976, 77.7358149200266, None, 108.105367993005, None, 104.619555497996, 113.250941793033, None, 111.509604318007, 112.440200165011, 108.145528569011, 85.2502351950308, None, None]"
CC(C)(N)CCC(=O)O,"[82.8838987560127, None, 86.8679533970128, 80.5596054200312, 86.2103239650324, 94.4068465230266, None, 111.640753698997, None, None, None, None, None, None, 100.04250485203, None, 95.8331744800281, None, 91.2787141580414, None, 111.855361777025]"
Cc1ccc(/C=N/O)cc1,"[103.153066964988, None, None, None, 115.18555204, None, 63.709733752019, None, None, None, 88.5126544860337, None, None, None, 111.357747140033, None, 81.7914055870244, None, None]"
O=C(O)CN1CCOCC1,"[None, 111.220322668988, 86.9991027780028, 76.6219864449495, None, None, None, None, None, None, None, 79.2932922579824, None, 94.1514503599937, None, 95.6838273380485, None, None, None, None, None]"
C=C[C@@H]1CCC=CO1,"[None, None, None, None, None, None, None, None, 109.664727858028, None, 107.384360152042, None, 99.0554331950254, None, 83.0972518160448, None, 112.442082692042, 109.824742653016]"
Cc1nonc1CN,"[113.552773621985, None, None, None, None, None, 78.5189461520112, None, 92.6692741020262, None, None, 77.5714075620137, None, 101.092954918018, None]"
CCCN(CCC)CCO,"[88.5678752779657, 80.910382950966, 77.7075770149909, None, None, None, 80.342487305973, 81.3992124620159, 97.0568170299707, 100.123453513004, None, None, 96.3954225439997, None, 94.7130709149669, None, None, None, None, None, None, None, None, 96.4311905570164, None, 91.3778605800051, None, 104.787100400965]"
CCC(=O)c1ccccn1,"[83.5521958410376, 88.0464152989981, None, 94.4332019010314, None, None, None, None, None, None, 100.196872066033, None, None, 88.3149891510334, None, 113.769891736007, 110.581518507031, 112.401294607038, 106.471962066027]"
N[C@@H]1NC(=O)NC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, 102.920261126041, None, None, 110.376950572977, 119.340916638031, None, 101.227869353034, None]"
C=C(C)CCC(C)=O,"[None, 98.2428090400439, 96.4142478140235, 71.0158210390142, 83.3005647320308, 85.7760877369873, None, 110.567713309031, None, None, None, None, None, None, 89.4777633280226, None, 95.0776536440451, None, None]"
C=C(C)/C=C(\C)C=C(C)C,"[None, None, 111.246050537994, None, None, 105.583409322023, None, 94.8868909079917, None, 112.303403203, None, 88.7373027080016, None, None, None, 83.5114077559979, None, None, 94.2995424840122, 83.6224768490028, None, None, None, None, None]"
O=C1N=CC=C2N=CN=C12,"[None, None, None, None, None, None, None, None, None, None, None, None, 113.094064543001, 113.589796652998]"
OCCCc1ccco1,"[94.4990903460077, 86.1525931369998, 74.1119504450089, 108.909834531007, None, None, None, None, None, 103.03384025504, 92.2400579460398, None, 96.8955472170211, None, 82.6975285830196, None, 118.256581086022, 118.314939423018, 117.824854894007]"
C/C=C/C(=O)OC(C)(C)C,"[104.011499276997, None, 104.32525377699, None, 99.2330182420051, 93.4982134910022, 87.6855976239817, None, None, 85.3512641440254, None, None, 108.126703299023, 111.881717154995, 102.156582673007, None, None, None, None, None, None, None, None]"
CCc1nc[nH]c1C,"[None, 106.800776781982, None, None, None, None, 111.580512834935, None, 100.193734521041, None, None, None, None, 114.723077907026, 90.504995561033, 87.2124558380348, None, None]"
C=CC1OCC(=C)CO1,"[None, None, None, None, None, None, None, None, None, 107.838676668036, None, 107.307804054021, 78.5854621060216, None, None, 110.039350731045, None, None, None]"
O=C/C=C/C=C/C=O,"[None, 97.2237344240129, None, 117.206758528998, None, None, None, None, 112.033574333039, None, None, None, None]"
CCCCOC(C)(C)CC,"[88.4273132620352, 88.3149891509977, 84.2719486640039, 84.736932833007, 85.9806556710058, 84.6823395500022, None, 82.7132163080156, 89.1627538100332, 99.3428323170489, None, None, 96.4387206650331, None, 98.1599778520034, None, 91.9156357930384, None, None, None, None, None, None, None, 96.1732843580255, None, 99.0554331950611, None, None]"
CCC(C)(C)OC(C)C,"[88.7718157030215, 81.2774757160022, 83.0771715279885, None, 84.5606028040242, 84.1433093190433, 83.8245347470277, None, 99.2574910930146, None, None, 96.1368888360461, None, None, None, None, None, None, None, 92.9353379180322, None, None, None, None, None, None]"
COC(=O)CCCN,"[94.0309686320125, 101.003848640029, None, 95.0745160990174, 86.3948116109946, 82.5042558110082, 87.8041968250033, 98.0645964840301, None, None, 93.2265020940104, None, 97.5142710910285, None, 89.5995000740006, None, 98.0231808900277, None]"
Nc1ncnc2c1CCC2,"[109.82913521604, None, None, None, None, None, None, None, None, None, None, 100.60789046103, None, 106.406073621015, 86.6746806250371, None, 95.4472564450394, None, 88.4574336940305, None]"
CNC1=NCCCC1,"[87.2601465220214, 98.8728280760227, None, None, None, None, None, None, 91.7135778949422, None, None, 96.6564662880184, 84.3146192760388, None, 97.4904257490173, None, 99.4262910140165, None, 90.6995233510412, None]"
CC1(C)OCOC[C@@H]1CO,"[83.5446657329853, None, None, None, None, None, None, None, 94.6045118580269, None, None, None, None, None, None, None, 92.8217587890336, None, 93.5364915400482, None, None, 92.7157097680516, None, 102.054298706052]"
O=C1C=Nc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 108.17000142002, 113.490022722036, 111.173259494035, 111.913092605022, 112.371801684041]"
C/C=C/[C@H](O)C#COCC,"[None, None, None, None, None, None, 115.194964675012, 52.2169064169647, 91.5767809330022, 87.3053271700143, None, None, 107.304666508994, 109.019648606015, None, None, 96.8083234659917, None, 101.746191787009, None, None]"
O=C1CN[C@H](C(=O)O)CN1,"[None, None, None, None, None, None, 111.549137385014, None, None, None, 84.6446890100259, None, 93.1468084510333, None, 112.963542671081, 92.1446765780666, None, 110.565830782071]"
CC(=O)O[C@@H]1CCCOC1,"[94.8686931469663, None, 107.796006056002, None, None, None, None, None, None, None, 97.3322934810242, None, None, None, 98.8063121220123, None, 99.3277721010155, None, 95.1805651199993, None, 95.6562169420112, None]"
O=c1[nH][nH]c2ccncc12,"[None, None, None, None, None, None, None, None, None, None, None, 81.3646994670317, 74.2964380910068, 113.990147395022, 106.335792613014, 107.442718489002]"
O=C(O)C(=O)/C=C/C=C/O,"[None, 109.174015819947, None, None, None, None, 122.984233891964, None, 114.886857755934, None, 113.287337314977, 106.662097293011, 110.98563430301, 108.655693385971, 78.1650310759774]"
COc1cc(N)nc(N)n1,"[80.0092800270295, 105.664357982997, None, None, None, None, None, 112.140878372018, None, None, 97.4596778080236, None, None, 116.898651610027, None, None, 106.003212842998, None]"
CONC(N)=O,"[None, None, 74.209214340013, 98.3262677370115, None, 93.8151055359868, None, None, 83.1832205490061, 108.051402218999, None]"
O=C1CC=NC=N1,"[None, None, None, None, None, None, None, 78.9920879379938, None, None, None]"
Cc1cc(C=O)n[nH]1,"[112.001571374013, None, None, 103.857759572028, None, None, None, None, 90.4723650930084, None, None, 120.459765185024, None, 108.440457799015]"
CC1=C/C(=C/N)N=N1,"[109.427529455984, None, None, None, 118.835771892987, None, None, None, 87.3116022599985, None, None, 117.713785801002, None, 95.2753189790098, None]"
OCCn1cncn1,"[96.9877910400023, 82.6542304620219, 99.9672037720063, None, None, None, None, None, 103.757985641031, None, None, 94.721856041016, None, 117.261351812038, 116.300008024004]"
CCC1(OC)CCCCC1,"[88.7617755590111, 83.2898970789864, 85.338086455023, 83.4059862439787, None, None, None, None, None, None, 98.981387133034, None, None, 95.9555387350046, None, 93.7065464790112, None, None, None, None, None, None, 97.4458726100228, None, None, None, None, None]"
CO[C@@H]1CCCCC1(C)C,"[83.5339980800122, None, None, None, None, None, None, 86.6646404810268, None, None, 94.277579669032, None, None, None, 96.876721947033, None, 96.9664557340204, None, 96.8240111910234, None, 97.5330963610166, None, None, None, None, None, None, None]"
CCC[C@](C)(N)C(=O)O,"[None, 88.8671970709947, None, None, None, None, None, 109.682298110019, 100.329903974018, None, None, 97.3097031570099, None, 98.2359064410257, None, 101.037734126014, None, None, 99.9678312810047, None, None]"
CCOCN1CCCCC1,"[86.8874061759994, 88.4122530459662, 82.2971778410316, None, None, None, None, None, None, None, 101.259872312024, None, None, 93.2810953769796, None, 92.3454794580589, None, 92.0411375930069, None, 98.7962719780377, None, 97.7276241510249, None, None, None, None, None]"
O=NN1CC=CCO1,"[None, 31.8887523619953, None, None, None, None, None, None, 79.9866897030152, None, 109.866158247018, 109.435059564001, 83.5954939619996, None]"
C=C[C@@H]1C[C@@H]1C(=O)OCC,"[None, None, None, None, None, None, 99.0046049660111, 93.1555935769754, 90.3167428609732, None, 109.463297469001, None, 105.093952302011, None, 108.079640124034, None, None, 95.646804307035, None, 101.483893025029, None, None]"
CCOC(=O)NOCCO,"[90.9360942440503, 96.5780276630024, 102.871315424022, None, 82.29780535003, None, 64.110084494007, 89.5329841200259, 99.0102525469968, 101.635122694004, None, None, 96.6188157480421, None, 88.9876787990472, 96.5215518530023, None, 91.0113953240029, None, 106.474472101985]"
C[C@@H]1CCCC(=O)N1,"[None, None, None, None, None, None, None, None, 101.170138525037, None, None, None, 98.592959062016, None, 97.758999601017, None, 92.3523820570415, None, 107.452758633012]"
NOCCO,"[57.4729218010707, 59.9628775130621, None, 97.924034468064, 82.2363094680783, None, 96.3565169860623, None, 92.1158111640681, None, 105.568976615095]"
CN(C)OCCO,"[67.1942912290318, None, 55.6249077959924, 57.3800504689842, 86.3628086520041, 98.5948415890112, 95.6631195410294, None, None, None, None, None, 96.3169839190194, None, 95.3336773160051, None, 106.423016364008]"
C=C/C=C/[C@H](C)O,"[None, 114.941451038974, None, None, None, None, 110.217563287023, None, 107.351102175019, 107.901427568021, 108.723464358014, None, 101.499580750025, None, None, 104.671638745007]"
CCCCC1=CCCCC1,"[89.955297676994, 87.6931277319626, 75.6317772429883, 98.9594243179825, None, None, None, None, None, None, 99.9389658670062, None, None, 97.5437640139897, None, 97.4414800469982, None, 86.2379343609983, None, 108.474343285001, 82.9271968770104, None, 97.6648732510049, None, 97.4998383839936, None, 84.9138903709883, None]"
C[C@@H]1CCC(=O)C(C)(C)O1,"[None, None, None, None, None, None, 68.6501121090301, None, None, None, 101.706658720002, None, None, None, 96.2937660860067, None, 88.0570829520068, None, None, None, None, None, None, None]"
CCC[C@]1(C)CCC(=O)O1,"[88.5860730390267, 88.3350694389827, None, None, None, None, None, None, None, None, 100.393909892035, None, None, 96.491431421007, None, 97.6573431430239, None, 100.905329727028, None, None, 96.5171592900134, None, 93.471858113033, None]"
CC[C@@H]1OC(=O)C[C@@H]1O,"[90.7647842870191, None, None, None, None, None, None, None, None, 100.850108935024, None, None, 97.8568910050195, None, None, 96.0597052290269, None, None, 105.175528472019]"
CC1(C)CN1C#N,"[96.6213257840001, None, None, None, None, None, None, None, None, None, None, None, None, 107.25572080701, None]"
CC/C(C)=N/C#N,"[78.1047902120225, 96.552299793996, 95.9674614060101, None, None, None, 100.411480144026, None, None, 83.3488829250159, None, 90.5307234300037, None, None]"
N[C@@H]1CN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 111.499564173996, None, None, 100.269663109992, None, None, 93.8025553560185, None, 93.2283846210057, None, None, 96.5880678070127, None]"
CN1C=NC(=O)CC1=O,"[101.276815055017, None, None, None, None, None, None, None, None, 95.6580994690421, None, None, None, 88.2447081430325, None]"
COC(=O)[C@H](C#N)C(C)=O,"[95.7610109449963, 102.130227294967, None, None, None, None, None, 90.1372752869983, None, 99.3396947719498, None, None, None, 94.617689546958, None, None]"
On1ccc2ccccc21,"[54.5060592489993, None, None, None, None, None, None, None, None, None, None, 71.2825123640186, 118.752940705018, 118.077113512012, 111.540979768035, 111.459403598026, 111.295623749012, 112.806037912015]"
CC1(CN)OCCO1,"[87.9184034630003, 80.3462523600348, 90.2345391820381, None, None, None, None, None, 101.561076632013, None, None, 91.7524834530223, None, 100.51690165601, None, None, None, None, None]"
CCOc1cc(N)ncn1,"[89.6961364600063, 85.3531466709494, 106.302534635955, None, None, 110.239526102003, None, None, None, None, 101.424279670001, None, None, 95.8174867549607, None, 115.501189067023, 101.92565936102, None, 106.018273058995]"
C[C@@H]1COC(=O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.847598899031, None, None, None, 94.2380466020248, None, None, 100.791123089031, None, None, 96.0571951929976, None]"
C=C(C)Cc1ccccc1,"[None, 99.0617082849026, 86.6445601930061, 89.7281394189969, None, None, None, None, None, None, 110.397030861033, None, 89.2110720030182, None, None, 82.731414069041, None, 110.941081164015, 110.867035102024, 111.271150898038, None, None]"
CN(C)N(C)C,"[64.0580012469958, None, 57.5281425930027, None, None, 91.3634278730058, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@]1(C)OC1(C)C,"[92.3781099259766, 98.8458451889839, None, None, None, None, None, 92.1955048070096, None, None, 98.2421815310098, None, None, 98.1618603789986, None, None, None, None, None, None, None, None]"
NN/C=C1/C=CC=CC1=O,"[59.4037669940469, 105.339935829925, None, None, None, None, None, None, None, None, 80.8746149380206, None, 84.1182089590353, 111.165729386019, 110.124064446045, 112.639748027043, 108.955015179036, 113.040726278029]"
OCC1=CCCCCC1,"[82.3266707639928, 93.2503474359859, None, None, None, None, None, None, None, 102.649177238012, 81.8027007489959, None, 104.667873691016, 82.8016950770063, None, 95.837567043017, None, 95.7654035080209, None, 95.8212518089869, None, 84.8793773760041, None]"
C=CCOCCCCCC,"[None, 95.5727582449009, 71.9200615080497, 85.5890900549957, 85.7083167650157, 88.5967406919641, 87.5343679550068, 87.6743024620102, 89.2901381369969, 109.635234935031, None, 107.062448035034, 79.3642007750174, None, 93.545276666026, None, 98.2195912070312, None, 97.0223040350221, None, 97.0197939990285, None, 97.0919575340246, None, 100.132866148016, None, None]"
O=CNN1CCCCC1,"[None, 79.6045367219813, None, None, None, None, None, None, None, 94.463322332991, 87.520562757006, 98.9656994080023, None, 99.7224752620178, None, 98.9726020070205, None, None, None, None, None]"
CN(C)NC=O,"[66.9897232950132, None, None, 79.1671629490154, None, 93.9657076960346, None, None, None, None, None, 86.1161976150203, 94.5160330890363]"
CC(C)N(NC=O)C(C)C,"[81.8710992300016, None, 65.0921360790244, None, 80.4610865069945, None, None, None, None, None, None, None, 95.8438421330012, None, None, None, 91.4456315520123, 94.6314947450302, None, None, None, None, None, None, None]"
CCN(CC)NC=O,"[84.965346109001, 68.3288275009852, None, None, None, 80.9568186169914, None, 100.849481426026, None, None, 92.8487416760011, None, None, None, None, None, None, 87.1220945420132, 94.6070218940206]"
C[C@@H]1CCC(=O)NC1,"[None, None, None, None, None, None, None, None, 104.29701587199, None, None, None, 97.949762336999, None, 92.35865714699, None, 108.715306740999, 89.8040680079835, None]"
CC1=C(N)CC[C@H](N)C1,"[100.824381065982, None, 102.373700786994, None, None, None, None, None, None, 83.882265574989, None, None, 84.2041776919966, None, 84.9364806950026, None, 97.9303095580125, None, None, 99.3302821370092, None, 81.5642473289916, None]"
CCN(CC)CCC(C)=O,"[80.7146001429609, 76.7813737309751, None, None, 76.0365205480009, 74.2380797539758, 82.6774482949989, 85.4573131649717, None, 99.1934851749622, None, None, 91.1877253529857, None, None, None, None, None, None, 91.9382261170171, None, 89.5423967550021, None, 95.0776536440095, None, None]"
O[C@@H]1CCCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, 104.623320552022, None, 99.2920040880345, None, 97.8794813290338, None, 97.8769712930045, None, 96.9106074330188, None, None, None, None, None]"
CC(C)[C@H](C)CC#N,"[87.181080388007, None, None, None, None, None, None, None, None, None, 95.3092044649956, None, None, None, None, 100.10713827901, None, None, 91.9739941299981, None]"
CC(C)[C@H](C)CC(=O)O,"[86.6546003369808, None, None, None, None, 94.4677148960156, None, 111.379709955014, None, None, None, 94.6647527220175, None, None, None, None, 99.9389658670419, None, None, 91.5887036040435, None, 113.047001368013]"
C[C@H](CC(C)(C)C)C(=O)O,"[None, None, 84.8141164400262, 85.9724980540264, None, None, None, None, 111.057797838006, 102.09132173703, None, None, None, 98.2076685360256, None, 99.7199652260241, None, None, None, None, None, None, None, None, 112.795997768005]"
CC(C)(C)CC#N,"[88.1656420090181, None, None, 81.2580229370157, None, None, 101.371568914028, None, None, None, None, None, None, None, None, 93.1411608700119, None]"
CCC[C@H](C)CCC(=O)O,"[88.2898887909898, 86.1977737849927, None, None, None, 84.4093731350136, None, None, 111.441833345999, 100.235777624006, None, None, 96.0979832780016, None, None, None, None, 98.6531999260065, None, None, 96.8654267850258, None, 91.0615960440188, None, 112.542484132003]"
O=C1NC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.247692007015, None, None, None, None]"
CCOC(=O)/C=C/C#N,"[None, 98.6688876510026, None, None, 105.405196765974, None, None, None, 101.711051283027, None, None, None, None, None, 107.714429886029]"
Cc1ncc(C#N)cc1O,"[100.540746997985, None, None, None, None, None, None, None, None, None, 90.6744229910333, None, None, 108.535211658026, 113.293612405033, 89.3334362580303]"
Cc1ncc(CN)cc1N,"[99.6227013309843, None, None, None, 95.0720060630237, 75.7290411380281, None, None, 106.748693535006, None, 90.2703071950191, None, None, 105.91347905601, 78.7410843380211, None, 99.0842986090239, None, 111.505211755018, 92.090083295026, None]"
Cc1ncc(C#N)cc1N,"[100.708919410024, None, None, None, None, None, None, None, None, None, 89.7877527740247, None, None, 108.473715776038, 113.172503168017, 94.8316701160241, None]"
OC[C@@H]1C=CCCC1,"[96.8647992759917, None, None, None, None, None, None, None, 104.516644022006, 94.7638991440169, None, None, 108.462420613995, 108.542114257008, 84.3058341500253, None, 97.3668064760084, None, 97.3065656120178, None]"
C[C@@H]1C=NN(C)C1=O,"[None, None, None, None, 91.2711840500247, None, None, None, 101.313210576997, None, None, None, 110.489902193013, 92.883254671021, None, None]"
Cn1[nH]ccc1=O,"[68.7511410579891, None, None, None, None, None, None, 92.6887268810127, None, None, 71.0183310750435, 114.847324689033, 119.838531275023]"
NN[C@@H]1CCNC(=O)N1,"[69.8235539390281, None, None, None, None, None, None, None, None, 81.0076468460414, None, 80.9059903880484, None, None, None, 90.2753272670421, None, 106.930671145046, 106.594326321039]"
C1CC2CCC1N=N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 102.194860722018, None, None, None, None, None]"
C[C@@H]1CC(=O)CC(C)(C)N1,"[None, None, None, None, None, None, 81.1958995460298, None, None, None, 101.019536365025, None, None, None, 90.961822113021, None, 91.3220122790391, None, None, None, None, None, None, None, 96.3276515720281]"
C=CCc1ccc(CO)o1,"[None, 84.2418282320086, 96.0691178639675, None, None, None, 106.787599093015, 79.2512491549815, None, None, 109.630214863008, None, 106.025175658014, 74.0366493650206, None, 118.304271770009, 118.257208595021, 79.8762481190087, None, 103.608638499015]"
C#CCc1ccc(CO)o1,"[None, 107.716939921987, 97.9271720129847, None, None, None, 105.910969020017, 78.2924154029768, None, None, 131.660800834995, 75.5872241039938, None, 118.365767651996, 118.434793642, 79.7915344040085, None, 102.799779398024]"
CC(C)C(C(=O)O)C(C)C,"[None, None, None, 92.7634004520026, None, 110.471704431988, None, None, None, None, None, None, None, None, None, None, 89.683586280038, None, None, None, None, None, None, None, None]"
OCN1CCN(CO)CC1,"[92.0279599040045, 84.5932332720131, None, None, None, None, None, None, None, None, 104.984765736001, 93.5176662700244, None, 92.7376725830318, None, None, None, None, None, None, None, None, None, None]"
C=C(C)CNCCN,"[None, 100.795515651984, 91.0754012420196, 70.7403445880319, 85.0770427110044, 75.1705581280114, 87.6661448450308, 110.415856131022, None, 89.1696564090158, None, None, 79.366710811011, None, 93.0978627490142, 90.3675710900232, None, 90.4177718100392, None, 100.325511411029, None]"
C[C@H](O)CC(=O)C(=O)O,"[None, None, None, None, None, 83.126744739006, None, 110.617286520012, 100.948000339027, None, None, None, 110.305414547015, 88.8452342560145, None, None]"
O=c1cccc2[nH]ccn12,"[None, None, None, None, None, None, None, None, None, None, None, 115.092053199022, 109.34909083104, 116.560424259024, 74.7300468100178, None, 123.124795908037]"
C/N=C(\N)NC,"[81.6113105040154, None, 98.669515160001, None, None, 88.0263350110131, None, None, None, None, None, None, None, None]"
O=c1ccccc(O)c1,"[None, None, None, None, None, None, 110.15418487804, None, None, 109.29261502104, 106.033333275029, 107.654816531037, 109.581269161024, 89.9339623710479, 109.880590954018]"
CC(=O)N1CCCCC1=O,"[88.8358216210026, None, 97.7910025600075, None, None, None, None, None, None, None, 96.4280530120243, None, None, 92.8117186450232, None, 97.039246778015, None, 96.0684903550404, None, 90.4510297870266, None]"
NNC(=O)c1ccco1,"[None, 83.8157496209786, None, 111.412967932001, None, None, None, None, None, 83.0489336229884, None, 80.8639472850118, 119.645258503012, 118.707760056989, 117.98926225202]"
CCCC[C@](C)(O)C(N)=O,"[89.3409663660113, 86.689113331965, 88.6801993890031, None, None, None, None, 101.921894306994, None, 100.154828962996, None, None, 97.1183129119937, None, 96.4161303410188, None, 97.9654500619951, None, 100.187459431021, None, None, 102.364288152018, 113.134225119007, None]"
C=C[C@](C)(O)CC(C)C,"[None, None, None, None, None, 86.8685809060113, 85.2069370740331, None, 109.24617935505, None, 107.186067308043, 101.325760757036, None, None, 102.866922861033, 97.1628660510239, None, 92.9096100490258, None, None, None, None, None, None]"
C=C(C)C(C)(C)CO,"[None, 96.9181375409998, 94.4388494820171, 76.9006004410308, None, 72.7182529559963, 97.4032019980235, 109.176525856012, None, 88.7329101450127, None, None, None, None, None, None, None, None, 93.0733898980403, None, 104.027814511027]"
CN[C@H](C)CC(C)C,"[82.2676849179991, None, None, None, 85.533241753994, 86.3759863409708, None, 90.2351666910008, None, None, 93.0244441960212, None, 99.9082179260125, None, None, 96.8284037540123, None, 94.0548139740237, None, None, None, None, None, None]"
C=C[C@](C)(O)C(OC)OC,"[None, None, None, None, None, 90.6311248699999, None, None, None, 110.157949932031, None, 107.770905696029, 101.443732449024, None, None, 107.576377906021, 96.4776262230062, None, None, None, None, None, None]"
C=COCC(C)(C)CC,"[None, 102.634117022015, 68.3991085089861, 86.1814585509983, 87.4295739520217, None, 85.2150946909769, 89.4413678060075, 115.739014978029, None, 108.281698022024, 96.6501911980342, None, None, None, None, None, None, None, 97.787237506017, None, 99.5135147650103, None, None]"
CC(C)=NC(C)C,"[87.0354983000179, None, None, 72.4685043739848, 74.3014581629941, None, 91.2385535820001, None, None, None, None, None, 85.0092717389972, None, None, None, None, None, None]"
CC(C)=NCC(C)C,"[87.8763603599637, None, None, 74.1182255349573, 74.1784663989836, 88.7674231399969, None, 90.855145583005, None, None, None, None, None, 84.1477018819966, None, None, None, None, None, None, None, None]"
CC(C)(C#N)C(C)(C)C#N,"[80.2565185730117, None, None, None, 64.861212767001, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCc1cccc(C)c1,"[None, 88.6055258179776, 87.3862758309883, None, None, None, None, 102.531833054987, None, None, None, None, None, 77.8236661800188, None, 111.256090682005, 110.734003194003, 111.160709313996, 89.7030390590246, None, None, 110.870800156014]"
C=CCc1ccc(C)cc1,"[None, 88.4260582440383, 87.7847440460167, None, None, None, 102.822369722003, None, None, None, 109.626449809017, None, 105.698243469019, 77.6398060430193, None, 110.759731063045, 110.823109472028, 89.5474168270251, None, None, None, None]"
CC(C)N1CCC1,"[83.2271461790022, None, 81.638293390983, None, None, None, None, None, None, None, 90.1918685700032, None, None, None, 93.0696248440141, None, 100.903447199997, None, None, None]"
CCCC1=NCCCCC1,"[89.5423967550378, 78.3375960510054, 90.2477168710048, None, None, None, None, None, None, None, 100.920389943025, None, None, 97.0536794850142, None, 87.0737763490282, None, 86.7731995380381, None, 97.2707975990368, None, 96.9865360220411, None, 96.3075712840432, None, 90.717721112031, None]"
CC1=NCCCCC1,"[91.6778098820325, None, None, None, None, None, None, None, 90.9109938840424, None, None, 86.3320607110461, None, 97.4992108750308, None, 97.0260690890126, None, 96.8629167490322, None, 91.9721116030385, None]"
CCC1=NCCCCC1,"[79.6748177300178, 89.6114227449705, None, None, None, None, None, None, None, 100.049407451013, None, None, 86.2517395589992, None, 86.5234509559909, None, 97.8543809689902, None, 97.406967052014, None, 96.6834491749859, None, 90.7346638549882, None]"
CCOC(=O)[C@H](N)C(C)C,"[90.2194789660405, None, None, None, None, None, None, 89.0968653650212, None, 101.46946031803, None, None, 96.1808144660065, None, None, 100.766650238021, None, 96.4619384980101, None, None, None, None, None, None]"
CN[C@]1(C)CCCCC1=O,"[82.2582722830228, None, None, None, None, None, None, None, None, None, 92.2758259590208, None, None, 93.7887501580177, 101.37470645902, None, None, 96.6345034730381, None, 97.9290545400157, None, 97.771549781021, None, 89.6446807220292, None]"
NC(=O)N1C=CC=CC=C1,"[None, None, 69.0435602520355, None, None, None, None, None, None, None, None, None, 102.519910384018, 106.946358870042, 107.408205494018, None, None, None]"
O=C(CO)C[C@H](O)CO,"[None, 83.9174060790073, 91.2768316310105, 88.395310303009, None, None, None, 97.4113596150029, 78.2233894130084, None, 107.36490737302, 91.9156357930028, None, None, 108.137370951996, 91.7938990470248, None, 103.13675173103]"
Cn1cccc2ccnc1-2,"[74.1998017049654, None, None, None, None, None, None, None, None, None, None, 94.325897862017, None, None, 113.431664385005, 113.975714687987, 110.535082841006, 117.727590999002, 112.334151143994]"
O/N=C1/C=CCCC1,"[64.333477697978, None, None, None, None, None, None, None, 81.671551368006, 111.396652698007, 108.387119534007, 80.543290186001, None, 97.0179114719976, None, 87.4044735920137, None]"
N[C@@H]1C=CCC1,"[None, None, None, None, None, None, 99.5398701429973, None, None, 112.650415679998, 113.175013203993, 84.4602013639923, None, 96.0000918739991, None]"
O=C1CCCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 90.0632292250069, None, 96.2473304200169, None, 95.4673367329887, None, 91.5359928479982, None, None, None, None, None, None, None, None, None]"
N#CCCCC=O,"[None, None, 84.0190625370003, 84.663514280014, 85.5388893349798, None, 92.47788385701, None, 99.1809349950296, None, 90.5024855250036, None, 89.9163921190209]"
O=C1OCCN1CCO,"[None, None, None, None, None, 95.4968296559856, 82.5858319810162, 97.1120378220096, None, 95.7271254590105, None, 91.7487183989962, None, 92.2431954909962, None, 91.0772837690149, None, 104.122568370002]"
OCCCC[C@@H]1COCO1,"[94.5072479629871, 85.6298781399997, 88.1838397700078, 87.9698592009774, None, None, None, None, None, None, 102.756481277027, 90.8532630560098, None, 94.3340554789964, None, 93.0213066509935, None, 97.8801088379966, None, None, 94.0573240100173, None, 92.4603136050187, None]"
C#C/C=C1/COCO1,"[None, 141.218390413977, None, None, None, None, None, None, 123.264730415005, None, None, None, 93.7291368030255, None]"
CC1(C)COC(C)(C)C1,"[85.3638143239938, None, None, None, None, 83.5898463809782, None, None, None, None, None, None, None, None, None, 93.3061957370232, None, None, None, None, None, None, None, 97.0241865620174, None]"
CCCNC(=O)OCCC,"[None, None, None, 104.425027708023, None, 101.546643925014, None, 87.929071116009, 90.3926714500312, None, None, None, 97.6259676929248, None, 92.6604889760127, None, 107.50609689802, 96.1657542500445, None, 98.085931790012, None, 99.8718224040331, None, None]"
CC(C)NCCCN,"[81.6269982290115, None, 81.2209999060021, 82.5858319810162, 79.7984370029911, 81.0120394089947, 86.3584160890508, None, None, None, 89.5800472950141, None, None, None, 92.5412622660284, 89.2932756820247, None, 97.799787686021, None, 90.2477168710405, None, 97.3617864040211, None]"
C1=C(c2ccccc2)CC1,"[None, 118.75356821398, None, None, None, None, None, None, None, None, None, 110.237016066009, 111.344569451031, 110.969319069015, 111.284956096003, None, None, 91.9696015670092, None, 85.8783717040144, None]"
C=CCN1CC(=O)NC1=O,"[None, None, 80.7403280120386, None, None, None, None, None, None, None, 109.722458686024, None, 107.743922809026, 78.6526055690305, None, 82.7282765240133, None, 120.338028439011]"
C[C@@H]1CN(CCO)CCN1,"[None, None, None, 83.4605795269836, 81.2893983870078, 97.1496883619859, None, None, None, None, 100.876464313029, None, None, None, 92.7916383570026, None, 91.3439750940193, None, 91.7355407100294, None, 106.209035795013, 92.8123461540217, None, 91.6847124810151, None, 95.9818941130093]"
CCN1CCNC[C@@H]1C,"[80.7723309709935, 77.5161867700104, None, None, None, None, None, None, None, 99.8034239230274, None, None, 90.6135546180443, None, 92.2312728200263, None, 91.7932715380263, None, 95.3819955090258, 91.4387289530297, None, None, 99.399308127049, None, None]"
COC(=O)[C@H](N)[C@H](C)O,"[None, 101.464440246007, None, None, None, None, None, None, 98.4448669380331, None, None, None, 102.229373717002, None, None, 101.476362917013, None, None, 106.443096652029]"
CC(C)[C@H](C=O)CO,"[87.2250060179674, None, None, None, None, None, 93.5590818639912, None, None, None, 94.5819215340126, None, None, None, None, 86.9470195310272, 90.2414417810207, None, 104.164611473003]"
O=C(O)/C=C1/C=CC(=O)O1,"[None, 109.421254366036, 106.332027559059, None, None, None, None, None, None, None, 111.795748422033, 113.412211606019, 116.606859925014, 118.838909438015]"
CON=C(C)C,"[None, 53.7643436109815, None, 98.811332193964, None, None, None, None, 87.5701359679878, None, None, None, None, None]"
CO/N=C/c1ccccc1,"[63.9582273159623, 54.6723491340075, None, 114.68103480399, None, None, None, None, None, None, None, None, None, 103.633111349989, 111.493289084012, 111.282446059902, 111.310683964903, None, None]"
CCON=C1CCCCC1,"[88.2647884310175, 69.3855526569925, 52.7007158559917, None, None, None, None, None, None, None, 101.322623212008, None, None, 94.6214546010198, None, 83.9167785700089, None, 97.5676093560008, None, 97.7778248710408, None, None, None, None, None]"
CON=C1CCCC1,"[65.1850074110396, 53.5365578440216, None, None, None, None, None, None, None, None, None, 84.5091470660471, None, 96.9275501760473, None, None, None, None, None]"
C=C(CC(=O)O)C(=O)OC,"[None, 98.0112582190221, 81.8880419730658, None, 112.051772094029, 104.166494000034, None, None, 95.8833752000441, 110.430916347055, None, 87.83996483802, None, 113.33126294508, 98.2515941660574, None, None]"
C=COC(=O)C(C)(C)C,"[None, 105.15231063897, 77.0650077990081, None, 90.9342117169837, 78.3212808170109, None, None, 113.177523240005, None, 111.343314432999, 101.593707100002, None, None, None, None, None, None, None, None]"
C=C(C(=O)OC)C(=O)OC,"[None, 101.433064796015, None, 99.1395194009558, 93.631245399023, None, None, None, None, 111.848459178043, None, 98.1053845689985, None, None, None, None, None]"
C[C@H]1CC[C@@H](C)N1,"[None, None, None, None, None, None, None, 100.523176745994, None, None, None, 96.3577720039878, None, 96.3546344589957, None, None, 100.524431763991, None, None, 92.5174169240172]"
C[C@H](CC#N)CC(C)(C)C,"[None, None, None, None, None, 82.5199435360042, 82.7709471360126, None, None, 99.3409497900179, None, None, None, 90.8564006010019, None, 95.776698670028, None, 97.8292806090179, None, None, None, None, None, None, None, None]"
C[C@H](CCN)CC(C)(C)C,"[None, None, None, 85.4039748999994, None, 81.2504928289633, 83.537763133967, None, None, None, None, None, None, 95.2859866319829, None, 89.3001782810073, None, 98.1643704149923, None, 94.3171127360035, None, 99.2355282779988, None, None, None, None, None, None, None, None]"
NC(=O)C1(C(N)=O)CCC1,"[103.614286080037, None, 83.073406473998, None, None, None, None, None, None, None, 115.072600420035, None, None, None, 98.9475016470126, None, 99.521044873027, None, None, None]"
C=CC(=C)CCC(=C)C=C,"[None, 111.089173287962, None, None, 67.3837989469813, None, None, None, None, 107.714429885993, None, 99.4796292790245, 110.830639580009, None, 88.3463646010255, None, None, None, None, None, None, None, None]"
N[C@H]1CCC[C@@H](N)C1,"[None, None, None, None, None, None, None, None, 100.464818409034, None, None, 97.8945415450315, None, 97.2438147120336, None, 97.9284270310173, None, None, 100.464818409034, None, 98.8678080040354, None]"
C[C@@H]1C[C@H](N)CC(C)(C)C1,"[None, None, None, None, None, None, 85.4849235609733, None, None, None, 100.540746998021, None, None, None, 97.9064642160014, None, None, 99.1119090050255, None, 98.0194158360015, None, None, None, None, None, None, None, 97.9817652960253, None]"
C=C1CC[C@]2(C(C)C)C[C@H]12,"[None, None, None, None, None, 86.3207655490032, None, None, None, None, None, 110.425268765998, None, 85.1648939709966, None, 95.7133202610097, None, 94.4093565590203, None, None, None, None, None, None, 107.36490737302, None, None]"
OCC[C@@H]1CNCCN1,"[99.2148204810154, 91.1444272320237, None, None, None, None, None, None, None, 106.033960784027, 94.7193460050224, None, 99.369187695018, None, None, 90.8325552590264, None, 98.7529738570043, 90.6656378650198, None, 95.5332251780364, None, 93.6820736280373]"
CC(C)N(C)N,"[82.3743614480151, None, 63.6501203970268, 64.3642256390074, 64.4709021690234, None, None, None, 96.851621587025, None, None, None, 90.5947293480205, None, None, 78.5973847770272, None]"
CC(C)(C)CC1C=CC=C1,"[84.1326416658919, None, None, None, 67.7753645630272, None, None, None, None, None, 99.1200666220049, None, None, None, None, None, None, None, None, None, None, 74.3867993870283, None, None, None, None]"
CCCC1OCCO1,"[88.9550483309869, 90.2477168709692, 86.6320100130022, None, None, None, None, None, 100.198127083994, None, None, 96.793263249994, None, 99.4369586669896, None, 92.2450780179914, None, None, None, None]"
CCC1(CC)COCOC1,"[88.4279407709979, 86.8968188109756, None, None, None, None, None, None, None, None, 99.339067262987, None, None, None, None, None, None, None, None, None, 94.8241400080075, None, 94.4388494820171, None, None, None]"
Cn1cnc(N)nc1=O,"[None, None, None, None, 116.581759565006, None, None, None, None, 94.8793608000107, None, None, None, 112.855611122997, None]"
CC1(C)OCC(O)CO1,"[85.5740298390337, None, None, None, None, 99.1395194009915, None, None, None, 99.7456930950305, None, None, None, None, None, None, None, 97.4270473400347, None, None, None]"
Cc1nc(N)nc(=O)n1C,"[None, None, None, 115.95864312801, None, None, None, None, None, None, 95.1956253360326, None, None, 112.585782253036, None, 93.8489910220083, None, None]"
O=C1C=CCCO1,"[None, None, None, None, None, None, None, 113.518888135999, 108.245302500009, 83.4047312260175, None, None, None]"
C/C=C1/CCC(=O)O1,"[104.928289925965, None, None, None, None, None, None, None, 85.9844207249964, None, None, 109.595074359025, 84.6220986860116, None, 92.8023060100113, None]"
CC(=O)[C@H](C)CO,"[85.2646679020657, None, None, None, None, 95.5652281370982, 94.7080508431222, None, None, None, 98.0037281111125, None, None, 91.3257773331009, None, 103.623071206122]"
COCc1ccc(C)cc1,"[84.3083441859833, 74.1395608410105, 98.4605546629935, None, None, None, 102.849352609042, None, None, None, 96.0201721620554, None, None, 82.779104752992, None, 110.834404633999, 110.921628385029, 89.5687521330069, None, None, None, None]"
C=CN1C[C@H](C)OC1=O,"[None, 109.74002893798, None, None, None, None, None, None, None, 111.251070610017, None, 111.203379925995, 92.5644800990054, None, None, 102.327892630003, None, None]"
Nc1ccccc1/C=N/O,"[109.576876598035, None, None, None, None, None, 118.599828509012, None, 67.865725859013, None, 95.6882199010374, None, 111.939447983027, 110.65681958702, 112.603352505028, 110.850719868029, 104.544254418007, 89.6402881590046]"
CC(C)(C)NCCN=O,"[81.4293328940112, None, None, 80.7033049809894, 80.6618893870226, 48.2541870820178, 38.8503372080042, None, 100.12721856703, None, None, None, None, None, None, None, None, 94.0403812670244, 83.6162017590187, None, 65.5797105720062, None]"
C[C@H](N)[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, None, None, 100.047524924018, None, None, None, 100.205657192011, None, None, 107.28395871201, 108.500071154007, 84.242455741007, None, 97.198634064005, None, 96.5428871590198, None]"
CN1OC12CCCCC2,"[65.233953113023, None, None, None, None, None, None, None, None, None, 95.6706496490104, None, None, None, None, None, None, 97.7966501410289, None, None, None, None, None]"
CNCO,"[None, 84.8505119619878, 91.8246469880006, 91.8271570239943, None, None, None, 92.3818749800027, None, 101.667753161993]"
O=C1CCCCC12N=N2,"[None, None, None, None, None, None, None, None, None, None, 88.6776893530094, None, 97.6083974410405, None, 97.5525491400388, None, 90.353138383024, None]"
CC1=C(N)C(=O)CCC1,"[101.818982831004, None, 107.845579267019, None, None, None, None, None, None, None, None, None, 88.923045372032, None, None, None, 97.2369121130153, None, 75.2703320590448, None]"
CN1O[C@@H]1c1ccccc1,"[67.7075935910199, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.359629666993, 111.144394080001, 111.204007434994, None, None]"
CC[C@]1(C)ON1C,"[87.6096690349593, None, None, None, None, 65.426598376036, None, None, None, None, 95.6223314560254, None, 98.4216491050204, None, None, 95.7497157830248, None, None]"
CCCCCCC(=O)NC,"[89.209816985057, 85.857663906924, 87.6862251330514, 87.8619276530358, 84.9948390320336, 87.6109240530275, None, 98.2948922870194, None, None, None, None, 97.0674846830507, None, 95.1378945080714, None, 97.142785763039, None, 97.8355556990734, None, 92.0976134030427, None, None, None, None, None]"
CN1OC1(C)C,"[65.0908810609919, None, None, 93.5998699490309, None, None, 95.6524518880207, None, None, None, None, None, None, None, None]"
CCCCCC[C@@H]1ON1C,"[89.3673217440161, 87.5092675949988, 87.6460645570101, 88.0589654789664, 87.609669034995, None, None, None, 68.3514178249995, None, 100.099608171029, None, None, 96.8748394200377, None, 97.2431872030352, None, 97.0436393410396, None, 96.7524751650256, None, 97.1070177500223, None, None, None, None, None]"
CC1=C(O)C(=O)CCC1,"[104.118175806977, None, 117.330377801971, None, None, None, None, None, None, 80.5388976230121, None, None, 90.5853167130085, 90.4723650930084, None, 97.4508926820101, None, 78.2252719400036, None]"
O=C(O)C#CCCC(=O)O,"[None, 107.068095615984, 123.262847888046, None, 126.895497489077, 74.214234412036, None, None, None, None, 87.406983628043, None, 95.066358482038, None, 115.919737570037]"
C/C=C/[C@H](C)CC,"[101.188336285991, None, None, None, None, 89.9264322629956, 86.7480991779944, None, None, 106.306927199016, 106.625074261997, None, 100.488036242011, None, None, 97.2576199099987, None, 99.8517421160124, None, None]"
C=CC(C)(C)CCC,"[None, 95.8639224209862, 72.6222440790247, None, 70.8426285550234, 87.797294225985, 88.1003810730402, 108.648790787024, None, 106.30504467202, None, None, None, None, None, None, 97.3781016380156, None, 96.1299862370278, None, 99.9910491140174, None, None]"
C/C=C/[C@H](C)CCC,"[101.22096675398, None, None, None, None, 88.1399141399761, 88.8954349759947, 86.7160962190039, None, None, 106.30504467202, 106.621936717005, None, 100.490546278005, None, None, 97.5167811270221, None, 96.8164810830067, None, 99.9866565510285, None, None]"
C=C(CC)[C@H](C)CC,"[None, 95.5740132630047, 76.6740696919964, None, None, None, 89.8868991960241, 109.984129939006, None, 85.1140657420179, None, 100.459798337011, None, None, None, 99.5398701430151, None, None, 97.4609328260205, None, 99.5768931740286, None, None]"
C/C=C(/C)CCCC,"[100.722724607989, None, 97.3511187510124, 96.2837259419964, None, 87.5375054999989, 89.2160920750055, 85.0193118830075, None, None, 106.393523441011, 86.9256842250098, None, None, None, None, 96.8911546539966, None, 97.0624646110277, None, 100.119060950015, None, None]"
C=C(CC)CC(C)C,"[None, 96.1569691239597, 76.9526836880063, 97.2563648920019, 74.3510313740116, 87.8129819510524, None, 110.19058040002, None, 85.4353503500272, None, 99.6917273210241, None, None, 86.6727980980419, None, 94.4928152560236, None, None, None, None, None, None]"
C=C(CC)CCC,"[None, 95.8589023489988, 76.7581558980337, 96.4876663670165, 75.2515067889853, 88.8464892739756, 110.252703791041, None, 85.2194872540371, None, 99.6716470330391, None, None, 85.8909218840184, None, 96.5604574110467, None, 100.162359071013, None, None]"
CC(C)=CCC(C)C,"[97.9265445039507, None, None, 99.6923548299868, 71.7054534299852, 88.3683274159701, None, 87.2086907840086, None, None, None, None, None, 106.155070021007, None, None, 95.5859359340103, None, None, None, None, None, None]"
C/C=C/CC(C)C,"[101.39039418398, None, 100.219462389976, 72.5820835029834, 88.2635334130206, None, 86.584946838014, None, None, 106.440586615999, 106.340185176003, 84.5875856910274, None, 95.530715142007, None, None, None, None, None, None]"
C=CC(=C)CC,"[None, 110.912215750017, None, None, 78.8552909760181, 108.749819736019, None, 99.5963459530152, 110.784203914019, None, 87.8318072210227, None, 99.450763865026, None, None]"
C=C(C)[C@H](C)CC,"[None, 97.9133668150553, None, None, None, 89.4777633280226, 110.342437578029, None, 88.1832122610451, None, None, None, 99.6848247220415, None, None, 96.7380424580264, None, 99.6590968530351, None, None]"
Cc1cc(C(=O)O)no1,"[114.347827524975, None, None, 108.730994466031, None, 112.136485808993, None, None, None, 90.6003769290062, None, None, 121.925626209033, 113.744163867001]"
C[C@H](N)c1nn[nH]n1,"[None, None, None, None, None, None, None, None, 101.466322773038, None, None, None, 100.72460713502, None, 110.479862049038]"
CCCCCC(=O)NC,"[87.5764110579006, 87.4314564790169, 87.9723692370067, 84.9584435100185, 87.5977463640251, None, 98.2509666569876, None, 100.098353153032, None, None, 95.1422870710246, None, 97.1998890820375, None, 97.833045663044, None, 92.1158111640324, None, None, 92.6140533100229, None, None]"
CC(C)(C)C1=CCCCC1,"[74.1012827920358, None, None, 93.095980222019, None, None, None, None, None, None, 99.8774699850188, None, None, None, None, None, None, None, None, 106.046510964031, 82.7791047530276, None, 97.1095277860159, None, 97.7646471820027, None, 84.6497090820132, None]"
Nc1ccc(/C=N/O)cc1,"[106.925023564025, None, None, None, 116.583642092001, None, 63.357701203016, None, None, None, 91.701655224008, None, 112.100717796012, 111.194594800017, 103.226485518017, 90.5100156330203, None, None]"
CC1=CCC(C)(C)CC1,"[100.825008574981, None, None, None, 86.711703656015, None, None, None, None, 88.1807022250158, None, None, 107.976101139011, 83.8038269500087, None, None, None, None, None, None, None, 97.7941401050353, None, None, None]"
COc1ccoc1C(C)=O,"[65.5282548340291, 105.494930552997, None, None, None, None, 108.924267237971, None, None, None, 97.8424582979133, None, None, 118.356982525983, 116.944459767018, 96.0383699230094, None, None]"
CC(=O)c1occc1O,"[94.6214546010198, None, 115.983115979019, None, None, None, None, 124.197208789005, None, 95.0230603610403, None, None, 117.067451531028, 119.992270980028, 92.8048160460407]"
COc1ccoc1,"[61.1074539290972, 103.370185079082, None, None, None, None, None, 96.2467029111255, None, None, 117.881330704114, 117.411326463123, 119.802763262114]"
C=CCC(C)(C)CO,"[None, 98.2515941659861, 72.3034695070091, 85.9179047709503, None, 83.1493350629846, 95.2194706779724, 109.451374797995, None, 104.926407399006, 84.1288766120084, None, None, None, None, None, None, None, 93.1995192070072, None, 101.500835767987]"
C1=C[C@@H]2OCC[C@H]12,"[None, None, None, None, None, None, None, None, 109.620802227996, 110.078256289018, None, 94.1056422030023, None, 98.1436626180089, None, None]"
CCCCN(CC#N)N=O,"[89.5900874389887, 86.035248953975, 79.6842303649941, None, 57.1164966890075, None, None, 43.3558518280075, None, 99.7413005320416, None, None, 97.2199693699868, None, 94.5925891869857, None, 87.1842179330347, None, 79.8172622730149, None]"
C1=CCCOC=C1,"[None, None, None, None, None, None, None, 107.038602692988, 107.539354875007, 79.746981265014, None, 95.0243153790015, None, 107.543747437996, 108.565332089985]"
C=C(C)C1(C)CC1,"[None, 97.341078607002, 102.868177878994, 85.8419761819993, None, None, None, 109.927026620007, None, 88.3062040250199, None, None, 97.9202694140022, None, None, None, None, None, None]"
CC(C)N(CC#N)N=O,"[79.150847715021, None, None, 57.5331626650256, None, None, 44.8813262070084, None, None, None, None, 87.8537700360208, None, None, None, 80.9844290129217, None]"
C/C=C/OCCC,"[None, None, 101.474480389982, 63.5955271139863, None, 90.3374506579923, 86.4550524749852, None, None, None, 108.101602939015, 95.9411060280053, None, 98.1725280320073, None, 100.09270557201, None, None]"
CC(C)N(C(C)C)C(C)C,"[82.4207971140049, None, 71.3214179220273, None, None, None, None, None, None, None, None, None, 91.0540659360378, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)CCCC(N)=O,"[102.152190110019, None, 89.3798719239844, None, None, None, None, None, 113.153677898029, None, 92.8587818200114, None, 95.830036935036, None, None, None, None, None]"
CCC(C)(CC)N(C)C,"[None, 76.4450289070039, 80.4410062189739, None, None, 73.6469662760057, 76.3653352639911, None, None, None, None, None, None, 99.4407237210157, None, None, None, None, None, None, None, 89.4633306210234, None, None, None, None, None]"
Cc1ccc(N)cn1,"[100.224482461999, None, None, None, None, None, None, None, 89.5913424570212, None, None, 111.300643821035, 111.088545779035, None, None, 104.94084010604]"
Cc1cncc(N)c1,"[103.705902393984, None, None, None, None, 106.537850511039, None, None, 90.0738968780156, None, None, 106.914355911016, 105.495558061995, 92.6661365570341, None, 111.220950178022]"
Cc1ccncc1N,"[104.29889839902, None, None, None, None, None, 107.215560231005, None, 90.4177718100035, None, None, 111.70601463501, 107.053035400022, 105.384488969026, 91.5604656990078, None]"
CN1[C@@H]2CCC[C@@H]1CNC2,"[70.3393663369742, None, None, None, None, None, None, None, None, None, None, 85.7660475930126, None, None, None, 95.6399017080167, None, 93.218344477031, None, None, None, None, 86.5617290050369, None, 91.3471126390114, None, None]"
CC1(C)CCN(O)C1,"[85.5846974920425, None, None, None, None, 60.2866721569936, None, None, None, None, None, None, None, None, 96.3703221840274, None, 91.5290902490156, None, 68.3074921950391, 93.8502460400408, None]"
CC1=NCCC1(C)C,"[100.407087580966, None, None, None, None, 75.5006278619984, None, None, 91.1218369080094, None, None, None, None, 96.6501911979985, None, None, None, None, None, None, None]"
CC[C@@H]1CCCCN1CC,"[87.7652912669945, None, None, None, None, None, None, 76.5943760489835, 80.4811667949795, None, 98.7843493070321, None, None, 95.6882199010017, None, None, 97.4672079160046, None, 97.8117103570266, None, 98.560328594027, None, 90.6731679730008, None, 90.6361449420229, None, 99.1238316760311, None, None]"
C=Cc1ccc(C#N)cc1,"[None, 114.90317299, None, None, None, None, None, None, None, None, 109.008353444044, None, 100.248955313044, 110.849464850033, None, None, None]"
Cc1cc(N)ncn1,"[100.500586422015, None, None, None, None, None, None, None, 92.5431447930236, None, None, 113.328125400124, None, None, 105.963052267028]"
CC1(C)CCN(CCN)C1,"[84.9822888520296, None, None, None, None, 77.624745826986, 72.0800763030024, 85.9210423160137, None, None, None, None, None, None, None, None, 96.0283297790348, None, 89.0002289790155, None, 88.6099183810378, None, 87.3310550390207, None, 98.1788031220272, None, 89.63024801503, None]"
CC1(C)CC(=O)NC1=O,"[79.7557663909918, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.7259992580334, None, 123.193194389007]"
CC(C)CNCCN,"[87.989939488998, None, 80.6662819500115, 82.8688385400151, 83.2754643719872, 75.0017582070095, 87.7571336500151, None, None, None, 95.9787565680173, None, None, None, 92.1051435110237, None, 92.2111925320056, 90.078916950003, None, 90.4441271880083, None, 100.518784183005, None]"
Cc1ncncc1N,"[100.002344275989, None, None, None, None, None, None, None, 91.0352406660497, None, None, 108.015634206018, 105.125327752038, 92.4000727410281, None]"
CCc1cc(C(=O)O)co1,"[76.6841098360067, 111.230990321961, None, None, 115.479853761006, None, 111.119293719993, None, None, None, 101.109897661011, None, None, 84.7965461879992, None, 119.446965659013, 113.195093491996, 118.920485607987]"
CC(C)(C)c1ccncn1,"[74.7011813960193, None, None, 93.9475099350092, None, None, None, None, None, None, 100.053800014037, None, None, None, None, None, None, None, None, 111.08038816202, 105.619804844038, 106.586796213023]"
CCc1cc(C=O)co1,"[77.0185721330183, 111.296251257975, None, None, 106.191465542986, None, None, None, None, 101.126212895005, None, None, 85.0243319550305, None, 119.947090332035, 89.5455343000299, 117.629072086037]"
C=CC(=C)CCCCC,"[None, 110.68882254601, None, None, 77.4509258339968, 87.2683041390365, 87.5111501219941, 89.2305247820404, 108.769272515041, None, None, 110.77981135103, None, 88.2164702380325, None, 96.0258197430411, None, 97.3084481390487, None, 97.0969776060476, None, 100.11717842302, None, None]"
CC(C)CCNCCO,"[86.1990288029896, None, 85.624230559014, 81.1958995459942, 82.0386441330066, 85.4510380750232, 81.2398251760259, 97.7527245109971, None, None, None, 94.8071972650146, None, None, None, 97.2105567350462, None, 90.2866224290493, None, 92.4458808980195, 91.3828806520281, None, 92.4383507900385, None, 104.945860178028]"
CCNC[C@H](C)C(=O)OC,"[82.6874884390092, 82.2582722829871, 83.4191639330168, None, None, None, None, 100.475486062007, 92.2344103650183, 100.391399856041, None, None, 90.5489211910291, None, 92.662999012042, 90.8821284700439, None, None, 100.509371548029, None, None, 98.1555852890144, None, None]"
CCNCCC(N)=O,"[82.6994111099792, 80.5564678749678, 82.7847523339777, None, 86.8836411220089, None, None, 100.320491339006, None, None, 90.586571731041, None, 90.7246237110135, 87.7088154570301, None, 93.0388769029134, None, 112.149663498032, None]"
C[C@H](CN)C(N)=O,"[None, None, 86.6608754270006, None, 100.811830886014, None, 99.3133393940163, None, None, None, 88.0388851910171, None, 95.7547358550121, None, 111.729859977021, None]"
CC[C@H](C)N1CC(=O)ON1,"[89.2524875970207, None, None, None, None, None, None, None, None, None, 99.8680573500426, None, None, 96.8152260650456, None, None, 100.194362030039, None, None, 78.5415364759899, None, 66.4073949430566]"
CC(C)CN1C=C(N)ON1,"[96.159479159989, None, 86.5755342030377, 52.9937625590365, None, None, 102.529323019029, None, None, None, None, None, None, 103.218327901038, None, None, None, 98.438591848049, None, 99.0196651820444, 75.7685742050353, None, 65.7290577140215]"
O=C1CCCN1CCO,"[None, None, None, None, None, 98.5051078019524, 81.2617879910062, 97.7113089169947, None, 93.7485895820121, None, 96.5271994340237, None, 91.4569267140195, None, 91.0095127970076, None, 91.0659886070077, None, 104.386749659013]"
CCCC[C@@H]1CCCN1,"[89.2757054299977, 87.171040243961, 88.1123037440101, None, None, None, None, None, None, None, None, None, 97.4345774480157, None, 96.9677107520173, None, 97.6975037189939, None, None, 96.3583995130218, None, 95.7534808370153, None, 89.0742750410069, None, 90.9455068789909]"
CCCC[C@@H]1CCCN1C,"[89.2719403760072, 87.1534699920054, 87.4477717130114, None, None, None, None, None, 78.2491172820148, None, None, None, None, 97.0950950790167, None, 96.9451204280386, None, 96.9288051940085, None, None, 95.6838273380128, None, 95.956793753037, None, 89.5599670070291, None, 90.872715835032, None, None]"
C1=CCCC=C=CCCC=1,"[None, None, None, None, None, None, None, None, None, None, 87.1892380050221, 89.4896859990282, None, None, None, None, None, None, None, None, None, None]"
Cc1nnco1,"[116.620665123051, None, None, None, None, None, 92.3122214810359, None, None, 119.191569496016]"
C#CCCCCCCC,"[None, 124.656545377022, 78.2045641429846, 89.0096416140274, 87.756506140981, 87.5870787110164, 87.5180527210123, 89.0485471720005, 131.385951893011, 88.1963899500118, None, 98.4411018840427, None, 97.2513448200146, None, 97.0536794850142, None, 97.2664050360479, None, 96.8898996360354, None, 100.109648315039, None, None]"
C[C@H](CCO)CC(C)(C)C,"[None, None, None, 93.6902312450167, None, 81.2410801940228, 83.471247180028, None, None, 98.1756655770351, None, None, None, 94.7576240540327, None, 92.0467851740283, None, 102.580151248044, 94.2581268900454, None, 98.7956444690393, None, None, None, None, None, None, None, None]"
CCC1=CC[C@H](CC)CC1,"[76.5240950409826, 98.5182854909905, None, None, None, None, 89.1263582879824, None, None, None, 99.7701659460044, None, None, 85.4158975710049, None, 107.933430527011, 83.8257897650246, None, None, 97.2406771670058, None, 99.4953170040206, None, None, 97.7075438630042, None, 84.6434339920291, None]"
C=CN1C=NCCC1,"[None, 99.0529231589961, None, None, None, None, None, None, 111.035835023026, None, 107.597713212038, 105.205021395016, 84.3554073610072, None, 98.2145711350082, None, 91.5278352310188, None]"
C=CCN(CC)CC=C,"[None, 91.6426693779785, 65.3211768640168, 79.6334021359797, 81.4086250969921, None, None, None, 109.620802228031, None, None, 76.4669917220198, None, 90.8946786500122, None, 99.0384904520325, None, None, None, None, None, None, None]"
C=Cc1ccc(CC)cc1,"[None, 114.598203615913, None, None, None, 101.183316213968, 77.3618195559721, None, None, None, 108.980115539008, None, 101.543506379986, 110.050018384018, 110.466056851002, 85.6430558290021, None, 100.230130042985, None, None, None, None]"
CC(=N\N)/C(C)=N/N,"[None, None, 66.1017980600078, 100.183066867996, None, None, None, 89.3648117079868, None, None, 84.6371589020092, None, None, None, None, None, None]"
CCOCCCOCC,"[87.2714416840285, 87.0323607548831, 85.7503598679452, 86.7317839439999, None, None, None, None, 101.310700541039, None, None, 93.7008988979898, None, 93.393419488017, None, 99.3258895739846, None, None, None, None, None, None, None, None]"
N=C(N)c1cccc(N)c1,"[None, 99.0968487890279, 108.559684509, None, None, None, None, 106.492042354012, None, None, 96.1274762009985, 102.224981154013, None, 111.525292043003, 110.828757053014, 111.992786248, 93.7573747080256, None, 111.645146262021]"
COc1cccc(CN)c1,"[69.3297043559552, 101.857260879978, None, None, None, None, 93.8031828650169, 75.8369726860053, None, None, 96.5748901180103, None, None, 110.993791919989, 110.555163129027, 111.21153754301, 78.8283080890149, None, 99.1953677019931, None, 113.10096714202]"
O=C1CC=CO1,"[None, None, None, None, None, None, 76.3076044359942, None, 117.302139897007, 115.708894545998]"
O=CN[C@@H]1CC(=O)OC1=O,"[None, 99.3578925329752, None, None, None, None, None, None, None, None, 94.8009221749948, 110.644269407016, None, 95.7798362150201, None]"
O[C@@H]1CCCCC12N=N2,"[None, None, None, None, None, None, None, None, None, None, 104.945232669029, None, 99.2982791780187, None, 98.3174826109981, None, 98.6092742960104, None, 91.8453547850019, None]"
O=C1C[C@@H]2CC=CC=C12,"[None, None, None, None, None, None, None, None, None, None, 94.3171127360391, None, None, 75.5439259830318, None, 109.035336331011, 110.106494194018, 109.737518902022]"
C=CCC(=O)OCCC,"[None, 95.4547865529847, 78.9801652669882, None, 101.398551801031, 93.8715813459869, 88.3193817138796, 90.3845138330161, 109.638999989021, None, 107.782200858001, 80.657496823998, None, 96.4023251430179, None, 97.9811377870268, None, 100.218834881013, None, None]"
CCCCN1CCCC1=O,"[88.6256061059982, 88.7824833559945, 81.8679616850095, 96.6778015939288, None, None, None, None, None, None, 100.028699654029, None, None, 97.2833477790408, None, 97.3937893630473, None, 91.8986930500456, None, 91.0151603779934, None, 96.6068930770365, None, 94.0541864650609, None]"
CCCN1CCCC1=O,"[90.523193321987, 81.6351558459909, 96.8102059929512, None, None, None, None, None, None, 99.5361050890246, None, None, 97.1264705290445, None, 92.1503241590166, None, 91.0295930850283, None, 96.6043830410429, None, 94.0479113750411, None]"
CCCN1C(=O)CCC1=O,"[91.308834590001, 84.5223247549781, 113.925513967971, None, None, None, None, None, None, None, 99.6427816190406, None, None, 98.2377889680209, None, 95.6411567260135, None, 93.7190966590152, None, None, None]"
CC1(C)CC(=O)C=C(O)C1,"[86.3094703870318, None, None, None, None, None, None, 114.366025286, None, None, None, None, None, None, None, None, 92.5349871760085, None, 113.584776581011, 86.41300937202, 87.3730981420216, None]"
CN1Cc2ccccc2C1,"[77.870729355007, None, None, None, None, None, None, None, None, None, None, 90.3154878430121, None, None, 78.5942472320351, None, 111.198359854008, 111.185809674004, None, None, None, None]"
CN(C)C(=O)N(C)C=O,"[None, None, 88.010019776983, None, 96.8760944379989, 95.4886720390062, None, None, 92.5914629860086, None, None, None, None, None, 94.4275543200457, None, None, 93.4273049740028]"
C[C@]1(O)CCCCC1=O,"[None, None, None, None, None, None, None, None, None, 100.565847358029, None, None, 104.481503518023, 98.3206201560258, None, 96.9633181890284, None, 97.3624139130195, None, 90.2859949200152, None]"
C[C@@H]1CNCCN1CCO,"[None, None, None, None, None, None, 80.9712513240263, 80.5269749520066, 97.153453416012, None, 99.209800409028, None, None, None, 91.1783127180095, None, 95.3236371720305, 91.5535631000252, None, 92.5023567080196, None, 91.4117460660265, None, 91.7738187590041, None, 106.321987415013]"
CCCc1ccncc1C,"[89.0253293389878, 77.6222357909923, 101.179551160013, None, None, None, None, None, 103.595460810013, None, 100.22008989901, None, None, 96.5767726450055, None, 87.9397387690177, None, 111.781315714998, 106.144402368034, 105.652435312027, 89.8768590520137, None, None]"
NCC(=O)NCC(N)=O,"[86.4293246060145, 86.3527685079938, None, None, None, 82.4684877979201, 104.411222510022, None, 99.169012324024, None, 85.7516148860491, None, 110.580890998033, 84.1589970440037, None, 116.629450249028, None]"
CC(=O)CC(=O)OCCO,"[87.3141122959922, None, 77.7521301540211, 86.3044503149731, None, 100.523176745958, 95.8708250200044, 87.6918727140372, 97.0047337829951, 94.4106115770528, None, None, 91.3082070810382, None, 98.2829696160495, None, 94.7657816710121, None, 105.511245786991]"
CC1=CC=CC(C)(C)C=C1,"[99.1828175219892, None, None, None, None, 62.7151319869619, None, None, None, None, 85.5890900549957, None, None, 107.110766228019, None, None, None, None, None, None, None, None, None, 105.305422835012]"
C=C(C)C(=O)OCCOC,"[None, 104.826005959045, 101.950132212029, None, 98.8634154410465, 93.9468824260465, 84.4978519040042, 85.1404211200584, 85.1165757780116, 110.376950573048, None, 88.0489253350631, None, None, 99.0008399120562, None, 94.5712538810396, None, 95.6850823560453, None, None]"
COCCNCCO,"[87.2827368460357, 87.079423930014, 80.8438669970269, 85.2784731000309, 87.8305522030081, 81.3395991070237, 97.8625385860409, 95.6248414920191, None, None, 94.9534068620378, None, 89.1382809590593, None, 95.5093798360252, 91.6294916890475, None, 92.647311287046, None, 108.040107057027]"
CC/C=C(/C=O)CC,"[71.6922757410184, 100.99882856797, None, 96.4594284619808, None, 102.215568519001, 78.1606385130241, 100.668758834019, None, None, 78.606169903005, None, None, 89.9270597720297, 89.1784415350293, None, 100.31484375802, None, None]"
O=C=C1CCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 96.438093155999, None, 91.5974887300213, None]"
C/C=C/C(C)(C)OO,"[101.468205299998, None, 97.021676525988, 74.8273107049862, None, 57.6624295190203, 45.5383281299904, 87.152842483007, None, None, 105.486145427019, 107.520529605019, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](O)OC1=O,"[None, None, None, None, None, None, None, None, 101.213436645999, None, None, None, 98.7046556640193, None, None, 104.388632186008]"
CC(=O)C1(C)COCOC1,"[84.2292780520046, None, 82.3674588489255, 81.2297850320156, None, None, None, None, None, None, 93.5992424400324, None, None, 99.4645690630269, None, None, None, None, 94.9515243350425, None, None, None]"
O=C(O)C(=O)C[C@H](O)CO,"[None, None, 86.653972828018, None, None, None, None, None, 100.995063513979, None, 92.7100621869945, None, None, 115.831258800975, 96.4048351790116, None, 105.824372777986]"
CCC(C)(N)CC,"[None, 79.5066453179787, 81.798308186007, 87.0041228499901, None, None, None, None, None, None, None, 100.009246875007, None, None, 99.5586954130032, None, None, None, None, None, None]"
O=C=Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 111.079133144023, 110.934806073995, 111.738645103035, None, None]"
O=C(O)CCC(=O)OO,"[None, 113.213918762091, 95.7836012690106, 82.8330705270341, None, None, 84.2524958850173, 53.4756894710326, 113.288592333045, None, None, 93.9600601150489, None, None]"
ONc1ccc(O)cc1,"[50.989498812996, 85.0695126030234, None, None, None, 112.192334109995, None, None, None, 67.9604797180235, 78.8891764620039, 111.689699401016, 111.532194642021, 81.9024746800294, None, None]"
C[C@H](CCC=O)C(=O)O,"[None, None, 81.5818175809829, 82.8512682879881, None, None, None, 109.174015819982, 98.7586214379901, None, None, None, 95.9047105059902, None, 89.184089116015, None, 86.8428530370049, 110.745298356046]"
C=CCC(C(C)=O)C(C)=O,"[None, 100.574632484042, 67.1233827120324, 74.5072811150095, None, None, None, None, None, 110.489902193013, None, 106.010115442016, 84.2669285920166, None, 87.6956377680277, None, None, None, None, None, None]"
C[C@@H]1C(N)=C(C#N)CN1C,"[None, None, 116.768129738035, None, None, None, None, None, 78.4875707020191, None, 99.8730774220299, None, None, None, 93.6011249670277, None, 81.3427366520158, None, 91.121209399011, None, None]"
CCc1c[nH]c(C)c1CC,"[77.718872176998, 106.577383578011, None, None, None, 110.302277001987, None, 106.34520524799, None, None, 99.4783742610277, None, None, 86.3044503150088, None, 117.738886161045, 89.6045201460236, 85.5439094070384, None, None, 87.9786443270265, None, 99.7733034910321, None, None]"
CC(=O)C1=C(C)OCC1=O,"[None, None, 108.009986624961, None, 112.625315320008, None, None, None, None, None, 94.3798636359877, None, None, 90.9517819690107, None, None, 87.0235756290123, None]"
CC1=CC(=O)CO1,"[109.553031255917, None, None, None, None, None, None, 90.6901107159937, None, None, 119.025907120006, 85.9160222439194, None]"
Cc1cc(=N)cc(C)n1O,"[106.284336875001, None, None, None, None, None, None, None, 40.9851228260005, None, 88.7504803970397, None, None, 113.127950029023, 92.8606643470423, None, None, None, None, 64.9911071300298]"
O=C1CCC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 90.119705035007, None, 96.5592023930142, None, 96.8145985560115, None, None, 94.3459781500019, None, 95.0820462069984, None, 96.2071698440113, None, None]"
Cn1ccc(=O)n1C,"[58.2999786630515, None, None, None, None, None, 66.5121889460061, None, 90.3060752080358, None, None, 114.684799858051, 119.720559583036, 92.7759506320422, None, None]"
CCCCCC1OCCO1,"[89.2336623269968, 87.6347693949673, 87.5349954639695, 90.4359695709576, 86.6018895810069, None, None, None, None, None, 100.160476544018, None, None, 96.9112349420172, None, 97.3693165120377, None, 96.4418582100251, None, 99.3610300779672, None, 92.2984162829994, None, None, None, None]"
N#CCCC=O,"[None, None, 76.1582572940145, 85.1033980890449, None, 92.490434037014, None, 91.3841356699536, None, 89.5932249840165]"
C[C@@H]1CN(C)CC[C@@H]1O,"[None, None, None, 82.0198188629828, None, None, None, None, None, 99.3026717410076, None, None, None, 89.1125530900173, None, 91.6784373909953, None, None, 88.8935524489995, None, 99.4344486309959, None, None, 104.045384763018]"
CCN1CCC(O)CC1,"[81.409880114989, 80.8181391279848, None, None, None, 96.798283322017, None, None, None, 99.3422048080148, None, None, 90.6901107160293, None, None, None, None, None, 92.6510763410365, 103.771163329997, None, None, None, None]"
CC(C)CCC(C)(C)C,"[87.3705881059923, None, 84.3296794920008, 87.1779428430149, 83.0596012760328, 85.9342200049804, None, None, None, None, None, 94.9621919880156, None, None, None, 95.7428131840066, None, 96.3107088290352, None, 99.9935591500111, None, None, None, None, None, None, None, None]"
N#CCCCCC=O,"[None, None, 83.7021704920156, 90.4077316660289, 82.9824176690137, 84.1897449850331, None, 92.515534397022, None, 99.2681587460234, None, 98.0896968440381, None, 89.4438778420368, None, 89.1953842780221]"
CCCn1nc(C)cc1N,"[89.4721157470012, None, 77.9836809750072, None, None, 107.922135365004, None, None, None, None, 100.575259993005, None, None, 96.1142985120318, None, 90.9699797300361, None, 91.1387796510023, None, None, 118.792473772025, 83.2516190300474, None]"
C=CCCC(C)C,"[None, 98.4185115599927, 74.2286671189995, 85.9505352390106, 87.2444587970253, None, 109.552403747026, None, 105.087677212026, 83.1173321040298, None, 97.5029759290213, None, 94.8523779130432, None, None, None, None, None, None]"
CCCn1nccc1N,"[89.4953335799783, 82.6730557319743, 79.5624936189804, None, None, None, None, 110.104611667023, None, 100.636755875028, None, None, 96.9187650500338, None, 91.3257773329939, None, 114.700487583012, 119.064185169017, 83.3865334649922, None]"
C=CCC1CCCC1,"[None, 99.8002863779997, 71.0321362730086, None, None, None, None, None, 109.578759125031, None, None, 83.9883145960423, None, 93.4517778250124, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)NCN1,"[None, None, None, None, None, None, None, None, 99.1639922520367, None, None, None, 91.7844864120485, None, 106.049021000025, 86.5146658300487, None, 94.0102608350291]"
CC(C)Cn1nccc1N,"[87.8600451260406, None, 81.4613358530374, 80.0199476800026, None, None, None, None, 110.21693577806, None, None, None, None, 95.5633456100673, None, None, None, 91.8704551450455, None, 114.674759714041, 119.126936069036, 83.6293794480568, None]"
CCc1cc(N)n(C)n1,"[None, None, None, None, 110.495549774034, None, 77.0913631770129, None, None, 99.9446134480633, None, None, None, None, 118.709642583949, None, None, 92.5381247210363, None, None]"
CCCCn1nccc1N,"[89.7231193470452, 87.7514860689937, 82.9027240260009, 79.4269516750016, None, None, None, None, 110.157949932031, None, 97.2714251080352, None, None, 97.5255662530356, None, 97.1277255470057, None, 91.0521834090426, None, 114.699860074013, 119.108738308011, 83.3827684110373, None]"
CCn1nc(C)cc1N,"[None, 77.3724872089808, None, None, 107.868169590891, None, None, 110.336789997007, None, 100.00422680302, None, None, None, None, 91.1400346690348, None, None, 118.838909438015, 83.1888681300275, None]"
O=C1OCCOC1=O,"[None, None, None, None, None, None, None, None, 96.8215011550297, None, None, None]"
CC[C@H](C)n1nccc1N,"[90.5677464610172, None, None, None, None, None, None, None, 110.383853172031, None, 101.096719972008, None, None, 98.7736816540234, None, None, 100.63989342002, None, None, 114.488389541012, 118.991394125022, 83.9111309890231, None]"
CCCC[C@H](CC)CCO,"[89.2192296199976, 85.8538988530049, 85.9298274419915, None, None, 87.4377315690011, None, 83.7812366259944, None, None, None, None, 96.8221286640281, None, 95.3135970280202, None, 95.2702989070225, None, None, 95.4516490080283, None, None, None, None, 94.6710278120374, None, 92.1854646630349, None, 102.753343732035]"
CCn1nccc1N,"[84.0209450639956, 78.9368671459905, None, None, None, None, 110.525042697031, None, 100.013011929033, None, None, None, None, 114.632089101935, 119.013356940038, 83.5484307870471, None]"
CCCCN(NC)NC,"[88.9832862359869, 87.8292971850112, 82.3323183450142, 58.8070059349841, 48.374668809999, 65.4291084120297, None, None, 100.112785860031, None, None, 96.9451204280386, None, 97.6096524590373, None, 93.6613658310183, None, 80.0117900630232, 94.4626948240283, None, None, None, None, None, None]"
Cc1nc2nnc(N)n2[nH]1,"[111.020774806992, None, None, None, None, None, 114.349710052006, None, None, None, None, 89.6672710460079, None, None, 81.6483335349933, None, None]"
NCCCN1CCCCC1,"[87.3172498410199, 80.8714773930285, 80.9907041030128, None, None, None, None, None, None, None, 99.6647444340208, None, 91.3063245540073, None, 97.0436393410396, None, 91.4952047630298, None, 91.1613699750166, None, 98.9393440300332, None, 97.7439393850193, None, None, None, None, None]"
Cc1nnc(C)n1N,"[112.548131713024, None, None, None, None, None, 65.8225565549638, None, 90.472365093044, None, None, None, None, None, 86.1444355200204, None]"
NNC(=O)CO,"[None, 83.9010908450128, None, 87.4810296899988, None, 83.897325790951, None, 79.2656818620164, None, None, 102.689965323016]"
CCCCNN,"[89.214209548046, 87.2570089769936, 80.8896751540182, 66.9696430069926, 66.6320431650245, 100.243935241021, None, None, 97.0725047550381, None, 97.0292066340404, None, 90.9172689740265, None, 77.8562966480435, 80.1140740300503, None]"
CC(=O)N(C)N,"[87.3185048590524, None, 77.4107652580269, None, 75.0619990710358, None, None, None, None, None, None, 80.836964397973, None]"
CCc1cccc(C#N)c1,"[79.3384729059753, 101.916246726008, None, None, None, None, None, None, None, None, 100.35751437002, None, None, 87.0474209710234, None, 110.883977845017, 111.591180488015, 113.18568085702, 112.312815838012]"
CCc1ccccc1C#N,"[78.9795377579541, 104.133863531973, None, None, None, None, None, None, None, None, 100.600987862011, None, None, 86.7688069750135, None, 111.515879408027, 111.188947218996, 112.047379531004, 112.647905643986]"
CC1(O)CN(C(C)(C)C)C1,"[91.4035884490115, 100.42967790498, None, None, 79.0466812210343, 80.5169348080319, None, None, None, None, 100.580280065028, None, None, 102.56132597802, None, None, 100.971218172004, None, None, None, None, None, None, None, None, None, None]"
NNC(=O)/C=C/C(=O)NN,"[84.4413760940398, None, None, 101.871066077979, None, None, None, None, None, 87.9447588410407, None, 79.7701990980624, None, None, None, None, None]"
C[C@@H]1CO[C@]2(CCCO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.343331009028, None, None, None, 94.5248182150141, None, 98.6964980470042, None, 96.8773494559957, None, 93.2716827420034, None]"
Nc1cncc(O)c1,"[106.595581339036, None, None, None, None, 112.455887890007, None, None, 92.4452533890567, None, 106.485139755029, 105.383861460028, 87.5375055000345, 112.295873095019]"
NC(=O)c1cccc(N)c1,"[None, None, 99.3095743400258, None, None, None, None, 106.065336234019, None, None, 110.324239817003, None, 109.477730176, 110.211288197003, 111.912465095988, 92.8167387170106, None, 110.019270442988]"
O=C(O)CNO,"[None, 109.668492911982, 86.2297767439833, 62.9102872860042, 61.5661630079735, None, 79.8423626329872, None, 81.1130683579893, 71.2247815360216]"
N#CN=C1CCCC1,"[None, None, None, None, None, None, None, None, 85.0142918110201, None, 97.4916807670142, None, None, None, None, None]"
C=C(CCC)C(=O)OCC,"[None, 103.031957727973, 75.7729667679886, None, 101.487658078984, None, None, 95.0010975459887, 89.8141081519582, 110.152302351009, None, 85.7685576290063, None, 97.2707975990011, None, 99.8642922960164, None, None, 95.8381945520155, None, 101.45942017402, None, None]"
CC(C)C1(O)CCCCC1,"[85.7666751020111, None, 80.2389483210203, 96.3596545310187, None, None, None, None, None, None, None, None, None, 93.9732378040156, None, None, None, None, None, None, None, None, 97.9378396660291, None, None, None, None, None]"
CCC1=C(C)C(=O)OC1=O,"[None, None, None, 113.101594650982, None, None, None, None, None, None, 101.128095422, None, None, None, None, 86.5592189690076, None, None]"
CC(=O)Nc1ccn[nH]1,"[91.4067259940035, None, 83.2026733280283, 120.356853708999, None, None, None, None, None, 96.8252662090202, None, None, 90.9988451440346, 119.435042988008, 115.309798822007, 98.339445426014]"
CCOC(=O)N(CC)CC,"[89.8592887999868, 91.5014798529783, 98.555308522004, None, 97.9792552599603, 91.3904107599734, 82.8933113910246, None, None, 101.422397143006, None, None, 95.9530286990109, None, 92.0028595439966, None, 100.664993780028, None, None, None, None, None, None, None]"
CCN(CC#N)N=O,"[81.2887708780094, None, 57.2376059260228, None, None, 43.4374279979799, None, 98.7830942889996, None, None, 86.7970448800135, None, 80.2345557580314, None]"
OCCN1CCC[C@H](O)C1,"[95.9222807580172, 80.1554896240171, 88.6394113040347, None, None, None, None, None, None, None, 104.962802921021, 92.0549427910434, None, 91.2347885280453, None, 92.2664133240445, None, 97.9296820490141, None, 99.1250866940279, None, None, 104.672266254041, 92.6228384360364, None]"
CN1CCC[C@H](O)C1,"[87.6786950249991, None, None, None, None, None, None, None, 92.4063478310123, None, None, 93.218344477031, None, 97.9849028410173, None, 99.083043591027, None, None, 103.780575965009, 93.9757478400093, None]"
CC(C)N1CCC[C@H](O)C1,"[81.4845536860501, None, 84.668534352037, None, None, None, None, None, None, None, None, None, None, 92.5983655850269, None, None, None, 90.9116213930408, None, 98.1229548210255, None, 98.9694644620284, None, None, 105.360643627015, 91.453161660029, None]"
CC(C)N1CCC[C@@H]1CO,"[80.3732352470023, None, 77.0198271510151, None, None, None, None, None, 97.9754902060054, None, None, None, None, 93.9155069760187, None, None, None, 89.564359570018, None, 96.4406031920283, None, 96.6658789230303, None, None, 91.8440997670407, None, 104.561197161036]"
CN(O)Cc1ccccc1,"[None, 64.6240143650292, 57.1478721389997, 97.4690904430355, None, None, None, None, None, None, 94.7105608790446, None, None, 71.3728736600401, 85.4058574269946, None, 111.226597759043, 110.993791920025, 111.214675088002, None, None]"
C=CN=C=O,"[None, 106.975224284023, None, None, 113.333145471986, None, None]"
COCCc1ccccc1,"[84.3710950860033, 85.9819106890027, 75.54016092897, 102.173525416, None, None, None, None, None, None, None, None, None, 93.778082505009, None, 88.7944060270358, None, 110.85448492202, 110.91096073202, 111.278053497021, None, None]"
CC(C)=CC[C@H](N)C(=O)O,"[97.6767959220105, None, None, 100.784220490012, None, None, None, None, 110.794871566992, 87.7715663570143, None, None, None, None, None, 106.471962066027, 84.4953418680106, None, None, 100.115923405023, None, None]"
CC(C)CC[C@H](N)C(=O)O,"[87.8663202159891, None, 85.3205162029961, 88.5007318149568, None, None, None, None, 110.621051573967, None, None, None, 94.3830011810155, None, None, None, 96.704156972005, None, 96.4468782820125, None, None, 100.253347875997, None, None]"
NCCCCO,"[90.1950061149952, 83.276719389984, 91.4537891689917, 88.92555540799, 98.375213438995, 99.1068889330025, None, 90.5696289880125, None, 95.4629441699998, None, 96.0678628460063, None, 90.6355174330245, None, 107.163476983993]"
CC1=C(O)[C@H](O)C(=O)O1,"[114.743158195047, None, 115.451615856006, None, None, None, None, None, None, 84.635276375014, None, None, 75.2678220230155, None, 106.525927840034]"
C=C(C)C[C@H](N)C(=O)O,"[None, 99.5116322380151, 98.9418540659911, None, None, None, None, 112.430787529999, 109.755089154013, None, 89.0203092670005, None, None, 89.0811776400251, None, None, 103.861524626019, None, None]"
CC1(NC(N)=O)CCCC1,"[82.5406513330233, None, 95.1109116210325, 98.0056106380007, None, None, None, None, None, None, 101.127467913002, None, None, 103.018152530008, 106.995932081024, None, None, None, None, None, None, None, None, None]"
N#CC(C#N)=C1C=C1,"[None, None, None, None, None, None, None, None, 115.710777073029, None]"
C=CCC1=C(C)CCC1=O,"[None, 87.9077358100272, 93.8433434410225, None, 106.41046618404, None, None, None, None, None, 109.397409024025, None, 106.446234197021, 77.843118959041, None, 86.3351982560381, None, None, 83.0683864020107, None, 91.9451287160353, None]"
CC[C@H](C)C[C@H](N)C(=O)O,"[89.1351434140316, None, None, None, None, None, None, None, 110.515630062019, 99.4093482710236, None, None, 97.0950950790167, None, None, 99.1621097250414, None, None, 96.2046598080176, None, None, 100.139141238036, None, None]"
CCOC(=O)CC(=O)NN,"[90.8281626960375, 95.1711524849874, 102.152817618981, None, None, 86.3126079319525, None, None, 84.1991576200093, None, None, None, 96.5259444159912, None, 91.8880253970011, None, 83.0131656100074, 87.2971695528923, None]"
C1=c2ncncc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 116.676513424017, 107.036720166028, 103.08027592103, 63.8283329530406, None]"
C[C@H](O)C[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, None, 101.438084868002, None, None, None, 105.663730473999, 98.7297560240273, None, None, 97.8700686940219, None, 97.6127900039938, None, 98.8219998470084, None, 95.527577597015, None]"
CCC(=O)OCC(C)(C)C,"[86.7236263269849, 93.2503474359859, None, 100.516901655974, 96.33706420704, 85.8990795009978, 87.4678520009607, None, None, 100.529451836014, None, None, 91.9143807750059, None, 97.0574445390047, None, 101.179551160013, None, None, None, None, None, None, None, None]"
O=C(CO)NCCO,"[None, 88.1788196979848, 92.8054435550034, 100.949255356988, None, 82.4854305409844, 98.3212476649885, 90.0989972379879, None, 102.70251550302, 107.452758633012, 92.6284860170222, None, 91.2868717750208, None, 103.247193315]"
OCOCCOCO,"[99.2562360749821, 88.7661681220001, None, 83.7906492609706, None, None, None, 102.65419731, 95.9762465319879, None, 92.1986423520016, None, None, None, None, None, None]"
COCC(C)(C)O,"[84.4639664180185, 88.1712895900039, 83.7423310679856, 85.8313085289905, None, 99.0554331950254, 95.6882199010374, None, None, 95.9448710820315, None, None, None, None, None, None, None, 105.45351495903]"
CCC(O)(CC)COC,"[None, 83.8628127960024, 99.4783742610277, None, None, 83.6118091960298, 87.6008839090172, 84.5631128400535, None, None, None, None, None, 105.125327752038, None, None, None, None, None, 95.4027033060449, None, 95.6555894330484, None, None]"
CC(C)OCC(C)(C)O,"[86.1105500339989, None, 85.8344460739826, 88.8835123049892, 83.2986822049643, 85.6832164050078, None, 99.5015920939691, None, None, None, 93.6237152910063, None, None, None, 95.3725828740139, None, None, None, None, None, None, None, 106.098594211007]"
C#CCOCOCCCC,"[None, 118.570963095013, 71.2762372739987, 89.3848919960074, 90.9429968429972, 85.8275434750001, 86.5636115320322, None, 88.9550483310226, 131.798852815039, 84.2750862090316, None, 95.9166331770314, None, 93.9531575160306, None, 98.085931790012, None, 96.7926357410313, None, 100.272173146021, None, None]"
CC[C@](C)(O)COC,"[89.9044694480154, None, None, None, None, 87.5958638369942, 84.9778962890407, 99.1727773780145, None, None, 97.3875142730275, None, 101.050911815017, None, None, 105.143525513028, 95.1328744360127, None, 95.6555894330128, None, None]"
C=CC(=C)OC,"[None, 114.571848238016, None, None, 66.8071181760105, 110.568340818029, None, 109.225471558031, 111.829006399021, None, 97.3329209900226, None, None]"
C=C(OC)C(=C)OC,"[None, 100.904074709031, 69.800336106051, 113.222076378999, None, None, None, 111.477601359016, None, 97.2482072750225, None, None, None, None, None, None, None]"
CC1=CNC(=O)N[C@@H]1O,"[107.779690822007, None, None, None, None, None, None, None, None, 86.7192337640316, None, None, 111.343941942033, 96.5271994340237, 110.78985149504, None, 105.233886809014]"
COCCCC(C)C,"[85.3167511490056, 85.6236030499799, 84.8768673399747, 88.4687288559663, 85.3920522289938, 87.4741270909805, None, 95.2050379710089, None, None, 93.2478374000279, None, 97.5638443020103, None, 97.1208229480231, None, 95.1071465670063, None, None, None, None, None, None]"
CC/C(C)=C/C=O,"[None, None, 97.2701700900027, None, 97.4188897229839, None, 99.9596736640253, None, None, None, None, 86.045289098021, None, None, 105.914106565009, 86.6338925400331]"
CCCNC1CCCCC1,"[89.4074823200217, 79.5292356419574, 82.848130742996, 83.2516190300118, None, None, None, None, None, None, 100.112785859995, None, None, 97.3015455399948, None, 89.7808501750064, None, 93.1304932170031, 89.5480443360235, None, None, None, None, 97.5983572969945, None, None, None, None, None]"
CC1(C)CC[C@H](C#N)C1=O,"[75.1165923540049, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8355556990377, None, 97.6404004000311, None, None]"
CC1(C)CCC(C#N)=C1N,"[73.2855210920265, None, None, None, None, None, None, None, 115.72081721704, None, None, None, None, None, None, None, None, None, None, None, 91.012022833037, None]"
N#CCOc1ccccc1,"[None, None, 57.6235239609759, 101.946994667002, None, None, None, None, None, None, 86.4650926189955, None, 113.567833837982, 111.101723468002, 112.277047824995, None, None]"
COc1nc(C)nc(C)n1,"[93.8433434409869, None, None, None, 102.296517179975, None, None, None, None, None, 98.0834217539826, None, None, 93.4637004960179, None, None, None, None, None]"
CCC(=N)N,"[84.8762398309942, 94.1934934629946, None, None, 99.5091222020214, None, None, 90.6355174330066, None, 95.1140491660068, 102.002215459005, None]"
CCc1ncnc(CC)n1,"[81.8547839960071, 100.223227443966, None, None, None, None, None, None, None, None, 100.963060555025, None, None, 87.7671737940254, None, 105.693850905994, None, None, None, None, None]"
CCc1ncncn1,"[81.7870130239999, 100.874581785998, None, None, None, None, None, None, 101.001338604035, None, None, None, None, 106.121184535021, None]"
CC(C)[C@H](C)[C@H](C)C=O,"[85.900962027993, None, None, None, None, None, None, None, None, None, None, 93.5101361620434, None, None, None, None, 98.8627879320481, None, None, None, 100.384497257023, None, None, 87.566370914033]"
C=C(C)C#C[C@](C)(O)CC,"[None, None, 133.663809563003, None, None, None, None, None, 91.481399565029, 111.23977544801, None, 89.1847166250134, None, None, 101.578646884004, None, None, 105.696988451022, 98.6155493859946, None, 99.3001617050139, None, None]"
CCc1c(O)nc[nH]c1=O,"[76.0810736869597, 108.988900664986, None, 118.048875606976, None, None, None, None, None, None, 100.862659115028, None, None, 85.6543509910093, None, 91.4782620200013, 107.484134083004, 100.777945399993]"
COCc1cnc(N)nc1,"[84.7513655400062, None, None, None, None, None, 113.188818402012, None, None, None, 95.4510214989229, None, None, None, None, 104.60763282699, 105.26588976804, None, None]"
CC1(C)COC(C)(C)[C@@H]1O,"[83.8734804489755, None, None, None, None, 81.1074207770392, None, None, None, None, None, None, None, None, None, None, 93.8025553560185, None, None, None, None, None, None, None, None, 101.721091427037]"
CCN1CCC(=O)CC1,"[81.4481581639637, 81.8390962709754, None, None, None, None, None, None, None, 99.3629126049982, None, None, 91.1092867280054, None, 91.1814502630016, None, 90.0500515360045, None, None, None, None, None]"
CCN1CCC(=O)[C@H](C)C1,"[81.9438902739962, 81.0484349309741, None, None, None, None, None, None, None, None, 99.3855029290125, None, None, 91.0935990030094, None, 91.096109039003, None, 90.5006029980084, None, None, 101.542878871023, None, None, 92.8148561900153, None]"
O=C1CCC(=O)C1=O,"[None, None, None, None, None, None, None, None, 86.6596204090038, None, None, None]"
C1=NCC2=CN=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, 102.678042652011, 53.2924568429958, None, 117.043606189017, 112.990525558013]"
CC[C@H](O)c1ccccn1,"[91.4249237549933, None, None, None, None, None, None, None, None, None, 100.367554513994, None, None, 98.591076534985, None, None, 105.990035153995, 111.789473332014, 110.592186160004, 112.924009604003, 106.840937357987]"
C=C1CCCCCCC1,"[None, None, None, None, None, None, None, None, None, 110.322357290008, None, 93.7372944200049, None, 96.4864113490197, None, 93.5678669900046, None, None, None, None, None, None, None, None, None]"
CC(C)C(=O)NN,"[None, None, 87.8286696760128, None, 81.9482828370207, 81.1224809930368, None, None, None, 89.4934510530187, None, None, None, 80.6844797110369, 84.8517669800381, None]"
CCN1CCNC(=O)CC1,"[81.4450206190072, 80.1467044980036, None, None, None, None, None, None, None, None, 99.1815625039923, None, None, 90.90346377599, None, 91.3483676570439, None, 92.6667640660325, None, 107.256348316044, 96.4813912770323, None, 91.029593085064, None]"
CC(C)(O)C(=N)N,"[None, None, 89.6641335010158, 89.7745750850223, None, 102.711928138032, None, None, None, None, None, None, 103.114161407015, 93.7755724690153, None, None]"
C/N=C/OC,"[82.9937128310208, None, 98.6318646200069, None, 89.2625277410131, None, None, 101.619434969026, None, None, None]"
CCCN1CCCNCC1,"[88.5321072649846, 77.5783101609962, 78.1876213999917, None, None, None, None, None, None, None, 100.595340281026, None, None, 96.410482760033, None, 90.5024855250393, None, 86.9037214100295, None, 96.1381438540072, None, 88.3382069840105, None, 92.7326525110089, 93.04075942998, None, 86.3590435980136, None]"
CCN1CCCCCC1,"[80.4817943039779, 76.5303701310025, None, None, None, None, None, None, None, 98.7824667800369, None, None, 88.3118516060413, None, 87.7144630380158, None, 93.1079028930245, None, 94.2543618360549, None, None, None, None, None, None, None]"
C[C@H](C=O)CCC(=O)O,"[None, None, None, None, 83.2102034360093, 92.1333814160237, None, 108.582274833014, 98.0250634170229, None, None, None, 84.9973490680272, 95.5570705200118, None, 89.757004833031, None, 111.743037666024]"
C[C@H](C=O)CCC#N,"[None, None, None, None, 84.3710950860033, None, None, 100.557062232015, None, None, None, 89.2022868770404, 99.1840725400217, None, 92.2883761390248, None]"
COC(=O)[C@H](C)NC(C)=O,"[None, 100.024307091005, None, None, None, None, 98.126719875016, 90.213831385019, None, 96.2291326590272, None, None, None, 101.411729489998, None, None, 106.523417804004, 97.4251648130037, None, None]"
C[C@@H]1C[C@H](N)C(=O)O1,"[None, None, None, None, None, None, None, None, 102.00221545904, None, None, None, 98.7736816540234, None, None, 100.627970749014, None]"
O=C1CCC(CO)(CO)O1,"[None, None, None, None, 86.1927537129697, None, None, None, None, None, 92.1628743390206, None, 97.3586488589577, None, None, None, None, None, None, None]"
C=C(CCC(=O)O)C(=O)O,"[None, 103.69586225008, 73.6017856280128, None, None, 111.509604318042, 103.636248895017, None, None, 110.481117067, None, 88.1317565229967, None, 92.3235166430431, None, 116.50394844906, 116.864766124005]"
C=C1CCC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, 111.277425987987, None, 84.2104527820165, None, 92.9503981339941, None]"
C#CC(=O)c1ccccc1,"[None, 114.954001219014, None, None, None, None, None, None, None, None, 131.335751173031, 111.436813274012, 111.522782007009, 111.152551697016, None, None]"
C[C@@H]1CCCNC(=O)C1,"[None, None, None, None, None, None, None, None, None, 100.624205695024, None, None, None, 97.4860331859928, None, 97.921524431999, None, 92.7012770610167, None, 106.850349992999, 95.1968803539938, None]"
C[C@H](C#N)N1CCOCC1,"[None, None, None, None, None, None, None, None, None, None, 101.030204017998, None, None, None, 94.7118158970057, None, 95.6461767980009, None, None, None, None, None]"
CCC(=O)CCCC(=O)O,"[84.3980779730421, 81.559854765967, None, 82.7408267039459, 81.6244881929822, 83.7291533789832, 93.3570239659663, None, 109.078006942975, 100.757237603009, None, None, 88.7435777980214, None, 90.4529123139861, None, 95.3826230179886, None, 90.4372245890257, None, 111.298133785006]"
OCC1CCCCCCC1,"[96.0609602469881, 80.7767235339824, None, None, None, None, None, None, None, None, None, 92.8788621079964, None, 91.6470619410031, None, None, None, None, None, None, 91.4952047629942, None, None, None, None, None, None, None]"
CC(C)C1CC1,"[86.6138122520124, None, 95.3355598430004, None, None, None, None, None, None, 95.2420610020046, None, None, None, 104.763255059007, None, None, None, None]"
CCC(O)(CC)C(=O)O,"[None, 71.4996304779698, 88.5835630029974, None, None, 89.8868991959884, None, 109.987894992996, None, None, None, None, None, 106.821484579001, None, None, None, None, None, None]"
CC(C)[C@](C)(O)C(=O)O,"[87.2689316479992, None, None, None, None, None, None, 109.574994071004, None, None, None, 94.0146533980181, None, None, None, 100.378849676037, None, None, 103.944983323022, None]"
CC(C)C[C@](C)(O)C(=O)O,"[88.1154412890022, None, 89.1853441340118, None, None, None, None, None, 112.101345305011, None, None, None, 95.396428216025, None, None, None, 99.1338718200414, None, 103.934943179048, None, None, 105.868298408017, None]"
N#Cc1ncn[nH]1,"[None, None, None, None, None, None, None, 117.87191806903, 110.397030861033]"
NC(=O)c1ncn[nH]1,"[None, None, 110.380715627039, None, None, None, None, None, 119.358486890023, None, 117.250684159029, 116.250434813022]"
CCc1nnnn1CC,"[81.7531275380141, 113.035078696972, None, None, None, None, 98.7441887309908, 86.3119804229897, None, 100.077645356013, None, None, 88.4298232980288, None, 92.2143300770334, None, 101.13060545803, None, None]"
NNC(=O)c1nc(N)n[nH]1,"[None, None, None, None, None, None, 115.568332529997, None, None, None, None, None, 86.2009113300205, 96.7361599310312, None, 97.280210234013]"
CCn1nnnc1C,"[86.286252553912, 98.8734555849855, None, None, None, None, 115.258970592957, None, 100.961805536992, None, None, 92.1741695009921, None, 93.1468084509976, None, None]"
C=CC(=C)C(=C)C=C,"[None, None, None, None, None, None, None, 111.699739545026, None, 100.013639437996, 112.438317638016, None, None, None, None, None, None]"
CC(C)=C1CCC1=C(C)C,"[96.0898256610222, None, None, None, None, None, None, None, None, None, 82.1829712029989, None, None, None, None, None, 89.2292697640079, None, None, None, None, None, None, None, None, None]"
C1=C2CC[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, 108.383354480017, 89.6390331410078, None, 100.667503816022, None, None, 97.685581048024, None, 96.6821941570247, None, 83.4135163519954, None]"
CC[C@H]1CCCC[C@H]1CC,"[87.0700112950377, None, None, None, None, None, None, None, 87.0649912230504, None, 99.2750613450416, None, None, 95.0745160990174, None, None, 96.9043323430346, None, 97.0474043950301, None, 97.0800348630191, None, 96.8986847620489, None, None, 95.01302021703, None, 99.2361557870328, None, None]"
CC(C)=C=CC=C=C(C)C,"[None, None, None, None, None, None, None, None, None, 90.1335102330078, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C=CCCC=C,"[None, None, None, 62.8067483010159, 99.5963459530152, None, None, None, None, 86.1977737850284, None, 84.2700661370086, None, 105.600352065016, 109.591936814033, None]"
C=C=CCCC=C=C,"[None, None, None, 64.5851088070561, None, None, None, None, None, None, 86.286252554019, None, None, None, None, None, None]"
C=C=CCC=C,"[None, None, None, 87.445889186034, None, 90.2282640920004, None, None, 75.7202560119968, None, 105.968699847996, 109.623312264007, None]"
C=C1C[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, 109.021531133011, None, 86.2567596310221, None, None, 96.5654774830341, None, 97.6473029990136, None, 96.9953211480189, None, None]"
C=C=CCCCCC=C=C,"[None, None, None, 75.9342365810451, 88.5678752780013, None, None, None, None, 90.1146849630197, None, None, 84.7833684990324, None, 96.7524751650256, None, None, None, None, None, None, None, None]"
C=C(C)C(=O)NCOC,"[None, 100.883366911976, 95.2558661999876, None, 95.8212518089869, None, 80.163019731998, 83.4712471799923, None, None, 88.8006811170199, None, None, 106.273669222028, 90.700150860004, None, 95.5031047460054, None, None]"
C=C(C)C(=O)NCOCC,"[None, 100.855129006976, 95.211313060993, None, 95.7076726799883, None, 80.2998166940094, 84.757013120992, 87.6190816700069, None, None, 88.7824833560302, None, None, 106.214055867001, 90.585944222007, None, 93.7423144920279, None, 101.434319814012, None, None]"
C=C[C@H](C)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.321480435002, None, 104.900679529999, None, 100.380104694034, None, None, 95.1284818730238, None, None, None, None, 97.5042309470181, None, None, None, None, None]"
C1=C/N=C\COC=C1,"[None, None, None, None, None, None, None, None, 104.87620667899, None, 99.997951713, 82.9240593320183, None, 108.176904019003, 102.626586913998]"
CCCCNC(=O)N1CC1,"[88.887277359051, None, 82.3737339389453, 96.9551605720133, 100.460425846081, None, 86.4701126910185, None, None, None, 99.8523696250465, None, None, 96.7123145890557, None, 97.8644211130718, None, 91.8026841730383, None, 106.490159827052, 103.867172207076, None, None, None]"
CCC[C@@H]1CN1,"[89.7293944369937, 85.210702127988, None, None, None, None, 99.8209941750009, None, None, 97.2312645319939, None, 95.6624920319954, None, None, 104.465188283993, None, 93.280467867999]"
CC(C)C[C@@H]1CN1,"[87.8682027429843, None, 83.694640383999, None, None, None, None, None, None, None, 95.3142245370186, None, None, None, 95.8858852360021, None, None, 104.157081365022, None, 93.1003727850078]"
CN(CCC#N)C[C@@H]1CO1,"[78.4976108460294, 79.8216548360395, 74.3911919500529, None, None, 75.7321786830202, None, None, None, None, 92.0486677010236, None, None, 91.5679958070244, None, 90.1561005570221, None, 91.3558977650248, None, None, 102.136502385022, None]"
O=c1[nH][nH]c2c1CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 84.4890667780264, 73.3162690330203, 87.7903916270024, None, 98.6199419490192, None, 91.635766778996, None, 88.1781921890221]"
CC(C)C[C@H](N)CC(=O)O,"[86.4318346420082, None, 86.1544756640307, None, None, None, 95.2715539250193, None, 111.284956096003, None, None, None, 93.9092318860345, None, None, None, 97.4163796870259, None, None, 99.4695891350499, None, 92.5036117260164, None, 112.807920439046]"
C=CC(=O)NC(=O)C(=O)O,"[None, 92.1760520279873, None, None, None, None, 79.1088046120201, None, None, 102.078144048027, None, None, 112.403177133998, None]"
CCC[C@]1(C)CO1,"[89.0127791590195, 86.4079892999614, None, None, None, None, None, 99.7406730230075, None, None, 96.8553866410155, None, 97.5117610549991, None, 99.0962212800294, None, None, 103.048272962003, None]"
CC1=C(O)C(=O)[C@H](C)O1,"[111.727349940992, None, 116.807035296008, None, None, None, None, None, None, 83.7272708520236, None, None, 82.039271642005, None, 101.888636330006, None, None]"
CCCC(OCC)OCC,"[89.5348666470211, None, 87.7445834699754, 88.9688535290234, None, None, None, None, None, 100.157966507988, None, None, 96.6545837609874, None, 97.9296820490141, None, 95.0400031039975, None, None, None, None, None, None, None, None, None, None]"
CN1C(=O)NC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 95.4384713190259, None, None, None]"
C1CNC2(C1)CC2,"[None, None, None, None, None, None, None, None, 95.862667403025, None, 90.7164660940341, None, 87.1070343260156, 94.0096333260307, None, None, None, None, None]"
COc1ncc(CCN)[nH]1,"[56.1156198339663, 109.477730175893, None, None, None, 114.110001613969, 70.9053794550076, 90.0400113919942, None, None, 97.7295066780201, None, None, 115.756585229985, 84.7670532650023, None, 92.310338954005, None, 98.8646704590077, None, 86.9056039370248]"
NCCC(=O)CN,"[86.6734256070403, 76.1168417000121, None, None, 77.5864677780113, 82.3059629669738, 99.6308589480351, None, 89.7312769640246, None, 90.4817777280203, None, 73.8603193360378, None, 100.973728208033, None]"
CCc1noc(N)n1,"[None, None, None, None, None, 119.721187091963, None, None, 100.96870813601, None, None, 89.3221410960231, None, 98.7253634610384, None]"
CC(=O)[C@@H]1CCCC1(C)C,"[82.9924578129883, None, None, None, None, None, None, 82.8073426579563, None, None, 93.6331279260182, None, None, None, 95.2295108220184, None, 94.7695467250026, None, 95.5018497280086, None, None, None, None, None, None, None]"
NCCCCNCCN,"[86.6458152110386, 81.0214520440066, 87.9328361699995, 82.1101801590044, 82.5582215850146, 84.7720733369896, 75.129770043043, 86.912506536043, 99.1916026480383, None, 90.6869731710372, None, 95.3098319740297, None, 96.1124159850365, None, 92.1001234390364, None, 93.5590818640268, 90.2539919610247, None, 89.6653885190126, None, 99.6547042900105, None]"
C=CCCC[C@H](C)C(C)=O,"[None, 98.5126379100047, 74.56187439805, 88.0595929880005, None, None, None, 83.9211711330334, None, 109.507850608031, None, 105.484890409022, 82.8550333420499, None, 96.2473304200169, None, 96.4475057910466, None, None, 99.8479770620219, None, None, 94.6898530820255, None, None]"
CC1=CC1(C)C,"[100.91223232601, None, None, 88.6387837950006, None, None, 86.3075878600008, None, None, 105.497440589008, None, None, None, None, None, None]"
CN1OC12CCCC2,"[65.9442933010131, None, None, None, None, None, None, None, None, 96.503981601011, None, None, None, None, None, None, None, None, None, None]"
CC(C)C(=O)OC[C@@H]1CO1,"[81.5617372930336, None, 91.6257266350213, None, 99.81032652201, 90.2533644520262, None, None, None, None, None, None, None, 87.8242771130239, None, None, None, 97.9930604580324, None, None, 103.647544057024, None]"
NC(=O)c1ccc(=O)[nH]c1,"[None, None, 105.247692007015, None, None, None, None, None, None, None, None, None, 107.437070908016, 114.712410254017, 100.11341336903, 110.518767607011]"
CC(=O)N1CCOC1,"[88.4825340539671, None, 89.093100310995, None, None, None, None, None, 97.8506159149997, None, None, 91.0979915659983, None, None, None, 89.4771358190242, None]"
C=C/C(C)=C/CCO,"[None, 111.355864613038, 98.9054585440117, None, 102.165995308019, 68.1970506109969, 97.6516955620025, 109.241786792025, None, 107.131474025038, 89.8774865610478, None, None, 106.685942635022, 80.2220055780275, None, 93.8916616340432, None, 105.544503764015]"
C[C@]12CCC[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 100.937960195052, None, None, 97.6937386650391, None, 95.8124666830447, None, 97.6083974410405, None, None, 96.1061408950523, None, 96.2536055100367, None, 100.102118207022, None]"
CC1OCC(O)CO1,"[92.8493691849638, None, None, None, 99.866174822976, None, None, None, 102.902690874014, None, None, 94.5781564800221, None, None, 97.8650486219989, None, None, None]"
O=C(O)C[C@@H]1C=CCCC1,"[None, 111.476346341019, 95.7145752790065, None, None, None, None, None, None, None, 113.26223695504, 92.9924412370307, None, None, 108.451125452024, 107.703134724022, 83.9795294700288, None, 97.3241358640448, None, 97.7520970020344, None]"
CC/C(C)=C/C(=O)O,"[74.8881790780109, None, 98.4028238349966, None, 107.740785264034, None, 109.241159283027, 100.250210331041, None, None, 83.1800830040497, None, 86.8284203300413, None, None, 112.196099164021, 112.567584492046]"
C=COC[C@@H]1CO1,"[None, 101.577391865972, 64.2531565460024, None, None, None, None, 115.835651363999, None, 108.955015179, 94.5781564800221, None, None, 103.752338060009, None]"
Cn1nc2ccncc2n1,"[97.005988800992, None, None, None, None, None, None, None, None, None, None, 93.7272542760303, None, None, None, 107.639128806041, 105.434689689042]"
COCCOCCC#N,"[85.6913740220228, 85.4133875349756, 83.2980546960015, 87.274579228985, 86.172045916022, 80.2602836269665, None, None, 95.7478332560296, None, None, 94.7337787120216, None, 95.0625934280118, None, 94.8291600799235, None, 93.1304932170031, None]"
CC(C)C(=O)N(C)C=O,"[81.037767278001, None, 82.7885173880039, None, 101.08165975601, None, 99.1828175219892, None, None, None, None, 90.1749258270103, None, None, None, 95.5125173810173, None, None, 90.7214861660214]"
CCC/C=C/[C@](C)(O)CC,"[89.7193542929834, 74.9703827569817, 99.4645690629912, None, None, None, None, None, 91.3985683770241, 99.2687862550218, None, None, 97.2940154320138, None, 84.8988301549906, None, 105.925401727016, 107.480369029014, 101.864163478997, None, None, 105.334915758009, 98.4417293930054, None, 99.021547709004, None, None]"
O=C1N=CN=C2NC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 103.808813870009, 93.0740174070031, 117.214288637014, 118.655676810014, None]"
CC[C@H](C)C(=O)C(=O)OC,"[90.0864470580196, None, None, None, None, 79.6497173700456, None, 95.175545048012, None, 99.8260142470417, None, None, 97.7652746910368, None, None, 100.420892779038, None, None, 98.0181608180404, None, None]"
COC(=O)C(=O)CC(C)C,"[None, None, None, 80.0230852249946, None, 85.9015895369915, 79.5185679889843, 88.205175075954, None, 98.0037281110055, None, None, None, None, 94.937091627972, None, None, None, None, None, None]"
CN(CC#N)N=O,"[None, 58.6400885410132, None, None, 45.0400859839999, None, 91.8528848930185, None, None, 81.7612851550292, None]"
N[C@H](C(=O)O)C(CO)CO,"[None, None, None, 114.182792657999, None, 85.233919960965, None, None, None, 99.6189362769582, None, None, None, 93.1116679469793, None, None, None, None, None, None]"
CCO[C@H](C)C(=O)C=O,"[89.688606351954, 89.8442285839535, None, None, None, None, 70.1988043210081, None, 101.604374753011, None, None, 94.1803157739922, None, None, 102.580778757007, None, None, 87.041773390002]"
O=C1C[C@H](C(=O)O)NCN1,"[None, None, None, None, None, 109.100597266989, None, None, None, None, 93.192616607989, None, None, 110.689450054973, 95.1209517649715, 84.5110295930067, None, 109.25810202602]"
C=C[C@H](O)CN1CC1,"[None, None, None, None, 81.985933376997, None, None, None, 109.495300427992, None, 107.144651714005, None, 107.54249242, 95.8990629250045, None, 105.354996045994, None, None, None]"
C=CC(=O)N1CCOCC1,"[None, 94.6716553210001, None, None, None, None, None, None, None, None, 110.429661329022, None, 105.595959502027, 91.8095867720208, None, 95.5733857540063, None, None, None, None, None]"
Cc1ccccc1/N=N/N,"[104.352236663993, None, None, None, None, None, None, None, 53.2642189380314, None, 89.6547208660395, None, None, 110.989399357036, 111.220322669059, 110.969946578014, 111.749312756008, 92.2846110850343, None]"
CN(C)C(=O)OCCO,"[92.7376725830318, None, 100.090195535945, None, 99.3729527490085, 93.3137258450042, None, 98.3952937270156, 92.9058449950353, None, None, None, None, None, 97.8644211130362, None, 95.9166331770314, None, 106.514632678062]"
CCC(C#N)C#N,"[None, 77.9454029259612, None, None, None, None, 101.23288942495, None, None, 100.039367307002, None, None]"
CCOC(=O)C1(CO)CC1,"[90.40898668399, 95.6279790370111, 102.701260484988, None, 104.759490004999, None, 95.7854837960058, None, None, None, 101.527818655025, None, None, 98.9211462690077, None, 93.0495445559935, None, 106.256098970037, None, None, None, None]"
O=C1NCCC12CC2,"[None, None, None, None, None, None, None, None, None, 107.865032046006, None, None, 93.9362147730377, None, None, None, None, None]"
COC/C=N/N(C)C,"[84.3240319109794, 68.4486817200037, 88.6067808360101, None, 60.2822795940047, 72.5958887009842, None, 95.6631195410294, None, None, 79.4470319630222, None, 100.077645356013, 90.626732307011, None, None, None, None, None]"
CCOC/C(C#N)=C/OC,"[88.4354708790146, 87.7326607989698, 72.8600699899593, None, None, None, None, 103.985143899028, 65.2326980950262, 101.54413388902, None, None, 94.4068465230266, None, 81.1124408490622, None, 108.367039245987, None, None, None]"
CCCn1ncc(C)c1N,"[89.4445053509996, None, 78.5641267999685, None, None, None, 110.066333618012, None, 110.30729707401, None, 100.618558114003, None, None, 96.9432379009007, None, 91.0917164760141, None, 114.566828166028, 89.2255047100174, None, None, 81.5378919509868, None]"
CCn1ncc(C)c1N,"[None, 77.992466100985, None, None, None, 110.06947116304, None, 110.792361531034, None, 100.016149474025, None, None, 90.5100156330203, None, 114.488389541012, 89.3917945950256, None, None, 81.5447945500407, None]"
CCc1nc(O)cc(=O)[nH]1,"[82.0737846369892, 101.244184586992, None, None, 118.212655455991, None, None, None, None, None, 99.9006878179959, None, None, 88.4938292160099, None, 95.6085262580246, 117.838032582973, 104.273170529978]"
CC1(C)CCOC1=O,"[80.4234359670183, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8430858070187, None, 95.4359612829966, None]"
C=CCCCCC=C,"[None, 99.2600011290083, 74.3202834330179, 88.4091155010098, None, None, None, 109.537343531028, None, 105.58089928603, 84.0071398660304, None, 97.4439900830276, None, None, None, None, None, None, None, None]"
CCCCC[C@H](O)CO,"[88.8402141839914, None, 87.0034953409917, 88.7322826359786, None, None, None, 97.6309877650191, 100.036857271044, None, None, 96.7254922780224, None, 97.2224794060161, None, 96.2077973530454, None, 98.4881650590308, None, None, 104.514761495046, 94.2618919440359, None, 102.865040334038]"
O=C(O)CCCCCCO,"[None, 110.982496758018, 95.1096566030357, 85.3073385139937, 88.3231467680485, 86.6596204089681, 87.3492528000104, 85.5796774200195, 94.6729103389969, 108.871556482033, 94.8636730750147, None, 94.272559597009, None, 92.1798170820135, None, 89.4344652070249, None, 96.9633181890284, None, 90.43157700804, None, 102.112657043011]"
C=CCCC/C=C/C,"[None, 99.1922301570011, 74.7043189410114, 74.3177733970243, 99.5881883360001, None, 101.426162196997, 109.531068441044, None, 105.553916399026, 84.0943636170242, None, 97.7069163540415, None, 83.9782744520319, None, 106.30504467202, 107.076880742034, 86.7587668310388, None, None]"
Cc1coc(C)c1,"[109.819095071959, None, None, None, 111.903052460976, None, None, 90.2000261870182, None, None, 117.895763411006, 86.8020649520008, None, None, None]"
CCCCNCCN,"[89.1602437740039, 87.5600958239775, 82.1974039099982, 82.3655763219659, 83.7599013200126, 75.0400362560199, 87.7809789920262, 100.142906292026, None, None, 97.0254415800142, None, 97.4458726100228, None, 92.1565992490364, None, 92.6811967729961, 90.2088113130317, None, 90.4309494990059, None, 99.6151712230033, None]"
CCCNNC,"[88.6017607639871, 77.6115681379479, 62.0549925189521, 61.3251995519755, 61.8748974360144, 100.169261669996, None, None, 96.3791073100052, None, 87.977389308994, None, 73.1368014590097, 73.1907672330161, 88.5641102240108, None, None]"
CCCNNC(C)C,"[89.4777633280583, 80.5922358879845, 65.8645996580003, 65.4698964970337, 65.3588274040288, 82.9347269850271, None, 100.17239921513, None, None, 97.4019469800267, None, 90.938604279937, None, 76.5385277480175, 77.3712321910197, 90.6330073970308, None, None, None, None, None, None]"
CCCNNCC,"[89.249977561027, 77.4132752940205, 61.9589836420162, 61.0390554479846, 61.8278342609906, 79.3472580319888, 100.162359071013, None, None, None, None, 87.7859990640135, None, 73.1424490400311, 73.1989248500312, 87.2507338870452, None, 99.6678819790129, None, None]"
CCOC(=O)[C@H](C=O)CC,"[90.6047694920308, 95.9316933929934, 100.49054627804, None, None, None, None, None, 90.7233686930167, 101.586804501019, None, None, 96.3552619680298, None, None, 89.3415938750454, 98.4078439070196, None, 101.045891743029, None, None]"
CC(C)CNNCC(C)C,"[87.0361258090163, None, 76.0371480569993, 61.9878490559789, 58.7869256470348, None, None, None, None, None, None, None, 95.6737871940382, None, None, None, 87.4778921450067, None, 72.566395778023, None, None, None, None, None, None, None, None, None, None]"
CCNNCC(C)C,"[79.417539040061, 61.7255502940705, 59.6635557201044, 62.183631864091, 75.9687495761006, None, None, 99.6954923751216, None, None, 87.2469688330903, None, 73.1380564771135, 72.6580120921127, 87.4364765511113, None, 95.6618645231039, None, None, None, None, None, None]"
CCc1nccn1CCO,"[77.8682193189777, 107.589555594988, None, None, None, None, 80.0569707110161, 80.1824725109846, 95.1805651199993, None, 99.2123104450217, None, None, 87.3492528000104, None, 115.288463516026, 116.340796109008, 93.5408841030014, None, 93.6776810650127, None, 103.036350290998]"
CC(C)NC(=O)N1CC1,"[None, None, 96.3307891170202, 100.887131966038, None, 86.3458659090112, None, None, None, None, None, None, None, None, None, None, 107.103236120038, 103.92176549001, None, None, None]"
O[C@@H]1CC[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 103.360144935001, None, 97.4515201910086, None, 97.1007426600024, None, None, 94.5097579990165, None, 94.4815200940164, None, 95.7126927520113, None, None, 97.0536794850142, None]"
N#CC1=C(C#N)CC1,"[None, None, None, None, None, None, None, None, 88.8853948320201, None, None, None]"
CCCC/N=C/N(C)C,"[88.9876787990115, 88.5942306560061, 76.4337337449968, 81.0409048229931, None, None, 82.7809872799872, None, 99.9734788620261, None, None, 97.0223040350221, None, 98.8809856930378, None, 85.3387139640215, None, 97.8330456630084, 90.4861702910092, None, None, None, None, None]"
Cc1c[nH]c(=O)c(C)c1,"[106.239156227008, None, None, None, None, None, 108.079012615, None, None, 88.7216149830055, None, None, 112.110130431024, None, 86.5711416400132, None, None, 109.532950968004]"
CC1=C[C@H](O)CC1,"[106.136872259981, None, None, None, None, None, None, 88.0363751550234, None, None, 113.265374499997, None, None, 95.8683149840108, None, 85.7729501919952, None]"
C[C@@H]1CCC=C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.8290312630107, None, 83.4197914420152, None, 107.413853075039, 108.693971435017, None, 103.224602991022]"
CC1=CCC[C@@H]1O,"[106.952633960026, None, None, None, None, None, None, 87.9234235350233, None, None, 111.977098523039, 84.2606535020324, None, 95.5269500880165, None, None, 102.925281198029]"
C[C@@H]1CC=C[C@H](O)C1,"[None, None, None, None, None, None, None, None, 101.396669274, None, None, None, 83.7900217520079, None, 107.520529605019, 109.335285633003, None, 103.671389399, 98.146800163001, None]"
CC(=O)n1ccnc1C,"[89.9327073530154, None, None, None, None, None, None, 108.308680908991, None, None, None, None, 117.631582121995, 115.770390428022, 89.8065780440128, None, None]"
O=C(O)C1CCC1,"[None, 110.970574087012, 95.1498171790056, None, None, None, None, None, 90.8444779299249, None, None, 98.9349514670086, None, None, None]"
OCc1ncc[nH]1,"[84.4081181170168, 106.025803167012, None, None, None, None, None, 102.690592832015, 80.9762713960136, None, 115.764115338002, 119.085520475034, 93.8816214899616]"
C=CCC(=O)OC,"[None, 95.504987273072, 79.5442958580977, None, 100.651816091097, 92.7094346780675, 109.6641003491, None, 107.815458835095, 80.6392990631153, None, 98.3005398680052, None, None]"
C/C=C/CC(=O)OCC,"[101.68720594098, None, 96.1042583679858, 78.7385743019918, None, 100.904074708959, None, 90.1253526159927, 86.9350968600217, None, None, 106.404818603018, 108.943092507995, 79.4959776650057, None, 96.1105334580056, None, 101.467577790999, None, None]"
C=C(C)C#CC(=C)C,"[None, None, 132.465267372997, None, None, None, None, 111.247933065025, None, None, None, None, None, None, None, None, None]"
C/C=C(\C)C#C/C(C)=C/C,"[102.007863039991, None, None, 129.396748363004, None, 129.40867103401, None, None, None, None, None, None, 105.96995486601, None, None, None, None, None, None, None, None, None, None]"
C1=C\C/C=C\C\C=C/1,"[None, None, None, None, None, None, None, None, 101.95766232001, 105.321110560043, 74.7902876740084, None, 105.415864419018, None, None, None, None, None]"
C1=C[C@H]2C[C@H]2C=CC1,"[None, None, None, None, None, None, None, None, None, 105.243299444026, 104.362276808039, None, 108.517641406034, None, None, 104.374826988043, 105.256477133028, 72.7640611130233, None]"
C1=C[C@H]2CC[C@H]2C=C1,"[None, None, None, None, None, None, None, None, None, 109.505340572073, 108.473088267076, None, 99.1765424320763, None, 99.1746599050811, None, None, 108.470578231082, 109.510360644061]"
CC[C@@H]1C[C@H](C)C[C@@H]1C,"[88.0583379700037, None, None, None, None, None, None, None, None, 99.5461452330349, None, None, 96.2793333790074, None, None, 94.5166605980347, None, None, 100.126591058032, None, None, 94.6998932260358, None, None, 98.7736816540234, None, None]"
CC1C[C@H](C)C(C)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, 100.432815450043, None, None, None, 97.7075438630399, None, None, 99.5649705030231, None, None, None, 98.6161768950287, None, None, None, 99.5361050890246, None, None, 97.7288791690217, None]"
CC[C@@H]1CCC[C@H](C)C1,"[88.8659420530335, None, None, None, None, None, None, None, None, 99.2568635840162, None, None, 96.9219025950259, None, None, 97.4301848850267, None, 97.1948690100145, None, 97.7182115160129, None, None, 100.370692059022, None, None, 97.5199186720142, None]"
CCC[C@@H]1CC[C@H](C)C1,"[88.9048476109709, None, None, None, None, None, None, None, None, 100.088313009022, None, None, 96.7838506150178, None, 97.5437640139897, None, None, 95.0418856309928, None, 94.8793608000107, None, None, None, None, None, 95.5696207000158, None]"
CCC1CCC(C)CC1,"[88.8358216210739, 86.2950376800682, None, None, None, 88.6645116640784, None, None, None, 99.2430583861224, None, None, 96.9212750860988, None, 95.5947210600951, None, None, None, None, 95.5564430111204, 100.375084622118, None, None, None, None, None, None]"
CC(C)CCC(C)(C)O,"[87.4659694740368, None, 84.5216972460154, 88.0953610010172, 82.8939389000231, 85.2389400330237, None, 96.6746640490081, None, None, None, 95.1441695980199, None, None, None, 95.8331744800281, None, 96.1080234220476, None, None, None, None, None, None, None, 104.214812193019]"
NCCN1CCCCC1,"[85.3889146840374, 73.1851196520304, None, None, None, None, None, None, None, 99.1119090050255, None, 86.6734256070403, None, 90.4980929620147, None, 90.8877760510296, None, 97.0084988370213, None, 96.1833245020358, None, None, None, None, None]"
NC[C@@H]1CCCNC1,"[87.084444002037, None, None, None, None, None, None, None, 100.018032001021, None, 91.5253251950251, None, None, 97.647930508012, None, 98.7341485870162, None, 91.3778605800051, None, 96.0490375760182, 91.2749491040152, None]"
C=C[C@](C)(O)C(C)(C)C,"[None, None, None, None, None, 85.1203408320021, None, None, 109.717438614001, None, 106.606248992009, 99.7256128070099, None, None, 105.791742309997, 99.8925302010165, None, None, None, None, None, None, None, None]"
CC(=O)CCCN,"[85.2012894929404, None, 84.9477758569384, 84.4639664179471, 82.4559376179518, 87.8801254139542, 95.1473071429406, None, None, 90.771686885966, None, 97.097605114939, None, 89.4451328599623, None, 100.130983620949, None]"
C[C@H](CN(C)C)C(C)(C)C,"[None, None, 77.65988633104, 78.1706786570344, None, None, 84.1520944449855, None, None, 98.7015181190272, None, None, None, 89.8473661290169, None, 91.0666161160418, None, None, None, None, None, 99.8517421160124, None, None, None, None, None, None, None, None]"
N#Cc1cccc(N)n1,"[None, None, None, None, None, None, 109.254336971994, None, None, 114.937058476021, 111.128078846007, 112.649160662019, 99.3685601860196, None]"
C1=C[C@@H]2CCCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.544246130011, 109.544246130011, None, 95.6122913120151, None, 96.2354077490113, None, 96.9808884410197, None, 96.2165824790232, None, 95.6273515280127, None, None]"
C=CC1=C[C@H](O)OC1=O,"[None, 122.152156957996, None, None, None, None, None, None, None, 109.621429736994, None, 106.128714643002, 115.627318376026, None, 103.509492077016]"
C=C[C@]1(OO)CC=CCC1,"[None, None, None, 44.3291182870114, None, None, None, None, None, None, 108.694598944016, None, 106.168247710045, None, 85.5232016100194, None, 108.96129026902, 108.346331449039, 83.692130348041, None, 98.9895447500134, None]"
CCOc1ncccn1,"[None, 86.8346954199898, 107.804791181979, None, None, None, None, None, None, 101.461302701015, None, None, None, None, 105.392019077007, 115.016124610035, None]"
CCCOc1ncccn1,"[90.4033391030043, None, 86.9200366439884, 108.623690426981, None, None, None, None, None, None, 100.130356112022, None, None, 98.1147972040104, None, 95.9185157040267, None, 105.420256982007, 115.024909736013, None]"
C=CCOCCCC,"[None, 95.5489129030324, 72.0342681459754, 85.4987287589742, 85.7415747420031, 88.4116255369678, 88.9575583669805, 109.63962749802, None, 107.059937999005, 79.4231866210111, None, 93.5283339230331, None, 98.2365339500241, None, 96.8215011550297, None, 100.240797696029, None, None]"
CC(C)Oc1ncccn1,"[None, None, 87.0769138940203, 108.537721693984, None, None, None, None, None, None, None, None, None, 96.5071191460387, None, None, None, 105.262752223048, 115.003574430031, None]"
CC1=CCCC(=O)O1,"[106.604366465014, None, None, None, None, None, None, None, 89.2738229030025, None, None, 112.618412720989, 82.8795061929882, None, 91.0509283910101, None]"
CC1=C[C@H](C)C(=O)O1,"[111.603103158985, None, None, None, None, None, None, None, 88.3231467680128, None, None, 117.086276801017, None, 101.414867035025, None, None]"
CCCCCC1CCCC1,"[None, 87.4691070189932, 87.4007085379875, 87.8694577609812, 83.9832945240193, None, None, None, None, None, 100.088313009022, None, None, 97.0348542150261, None, 96.823383682025, None, 96.9074698880267, None, 97.3034280670257, None, 93.2321496750318, None, None, None, None, None, None, None, None]"
CC/C=N/NC(C)=O,"[73.6394361679891, None, None, 73.4116504009935, 87.3743531599827, 91.4613192770084, None, 100.581535083025, None, None, 81.1444438080171, None, 101.283090145001, 99.3277721010155, 97.2538548560082, None, None]"
CCC/C=N/NC(C)=O,"[89.8730939980233, 72.1007840999858, None, None, 73.2786184929726, 87.254498941, 91.4738694569767, None, 100.102745716021, None, None, 97.4408525379998, None, 81.7631676820244, None, 100.978120771022, 99.1495595450374, 97.2651500180154, None, None]"
CCC1CC=CC1,"[89.7086866399746, 84.0705182749774, None, None, None, None, None, 99.8373094090132, None, None, 97.5381164330039, None, 93.5226863420117, None, None, None, None, None, None]"
CCC/N=N/C(C)C,"[90.3393331850232, 77.1873720539845, 52.8525730340006, None, 52.5978043800018, 74.8411159029871, None, 99.8253867380076, None, None, 97.9729801700118, None, 83.899835827016, None, 80.4673615970144, None, None, None, None, None, None]"
CC(=O)NN=C(C)C,"[91.6476894500372, None, 85.8658215240104, 73.0414200910008, None, 94.812844846036, None, 97.1823188300105, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CC=CCC1,"[89.4620756030265, None, None, None, None, None, None, None, 99.4595489910395, None, None, 97.2111842440089, None, None, 83.9964722130217, None, 107.695604616041, 107.958530887019, 83.4787772880089, None, 97.4596778080236, None]"
C=C(C)CC(C)=O,"[None, 99.6459191639614, 91.3050695359748, 71.3804037679854, 84.9283230779518, None, 110.315454691025, None, 88.537754846006, None, None, 81.998483557001, None, 94.6208270920214, None, None]"
O=C1CC(=O)NC(CO)=N1,"[None, None, None, None, None, None, None, 88.900455047982, None, None, 88.6161934710577, None, 114.402420808015, 82.2206217430109, None, 103.320611868029]"
Cc1cc(C)c(C)nc1C,"[None, None, None, None, None, 99.3880129649705, None, None, None, None, 89.6402881590046, None, None, 110.169872603001, None, None, None, 90.5445286280045, None, None, None, None, None]"
CC1=CCC[C@H]([C@H](C)O)O1,"[104.266267930996, None, None, None, None, None, None, None, None, None, 89.5298465750338, None, None, 111.72232986904, 82.8406006350151, None, 98.4925576220197, None, None, None, None, None, None, 105.01174862304]"
C[C@@H]1C[C@H](O)CC(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.308190505009, None, None, None, 99.7682834190091, None, None, 104.499073770014, 93.8176155720162, None, 110.791106513002]"
OC[C@@H]1CCC=CO1,"[97.5167811270221, None, None, None, None, None, None, None, 105.554543908025, 94.0347336860387, None, None, 98.654454944039, None, 83.2164785260291, None, 112.005963937038, 109.662845331032]"
CC(=O)[C@@H]1CCC=CO1,"[86.3979491559867, None, None, None, None, None, None, None, None, 94.2029060980421, None, None, None, 99.5260649450143, None, 83.8992083180176, None, 112.400039589041, 110.429033820024]"
C[C@H](O)[C@@H]1CCC=CO1,"[None, None, None, None, None, None, None, None, None, 101.244184587028, None, None, None, 105.399549185024, None, 98.6594750160263, None, 83.1367848830163, None, 111.844066615018, 109.526048369021]"
CC1(C)CC=CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 82.2764700440126, None, None, None]"
CO[C@H](C)O[C@H](C)OC,"[82.8726035940413, None, None, None, None, None, None, 82.8682110310523, 94.9157563220259, None, None, None, 102.894533257035, None, None, None, 102.898925820024, None, None, 94.8868909080274, None, None]"
c1nc2c([nH]1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 114.92325327802, 90.401456576009, 85.4786484709892, None, 97.7502144750035, None, 97.5017209109888, None, 88.464336293013, None]"
O=C=NCCCN=C=O,"[None, None, 93.7611397620161, 84.3265419470087, None, None, None, None, 90.5081331060251, None, None, None, None, None]"
CC1=CCCC(C)(C)[C@@H]1C,"[99.4212709419935, None, None, None, None, 85.7371821790142, None, None, None, None, 87.5462906260124, None, None, 107.948490743009, 82.2337994320133, None, 96.5334745240079, None, None, None, None, None, None, None, None, 98.6042542240231, None, None]"
O=CN1CCCC1,"[None, 94.5336033409919, None, None, None, None, None, 92.6636265210048, 90.107154855003, None, 97.5832970809969, None, None, None, None, None]"
N#CC(N)(C#N)C#N,"[None, None, 64.8831755820169, None, None, None, None, 105.718323757004, None]"
CC[C@@H]1CCCC[C@@H]1O,"[87.7885091000429, None, None, None, None, None, None, None, None, 99.5467727420333, None, None, 95.8708250200401, None, None, 96.9382178290204, None, 97.3799841650108, None, 96.7135696070169, None, 97.8644211130362, None, None, 103.51200211301]"
C/C1=C/CC/C(C)=C\CC1,"[93.7423144919922, None, None, None, None, 93.7699248879939, None, None, None, None, 86.5247059740234, None, None, 102.557560923994, 83.1210971580203, None, 85.5043763400312, None, None, None, None, None, None, None, None, None]"
C/C1=C/CC/C=C(/C)CC1,"[93.8376958600368, None, None, None, None, None, None, None, None, None, 86.5974970180179, None, None, 102.541245690035, 83.2786019170506, None, None, None, None, None, None, None, 85.4315852960367, None, None, None]"
CC1(O)CCCCCC1,"[83.6802076769998, 94.4915602379911, None, None, None, None, None, None, None, 101.062834486022, None, None, 103.503216986996, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)[C@H](C)C#N,"[84.5160496650296, 87.2620290490166, None, None, None, None, None, 100.644285983045, None, None, 88.8659420530335, None, None, 101.992802824029, None, None]"
COC(=O)CCNCCO,"[93.6337554350166, 101.657713018019, None, 93.6601108130214, 78.4229372749683, 82.8236578919865, 86.443129804051, 81.4368630019922, 97.4276748489261, 98.3419554620433, None, None, 93.1010002940063, None, 91.4255512640273, None, 94.2336540391428, 91.5836835319848, None, 92.4960816180354, None, 104.455148140018]"
C[C@@H]1CCCNC1=O,"[None, None, None, None, None, None, None, None, 100.567729884988, None, None, None, 97.8424582980203, None, 97.733899241009, None, 89.5304740839965, None, 106.690335198011]"
C=CC[C@H](C)CC,"[None, 99.0046049660111, None, None, None, 88.7285175820238, 109.212921378027, None, 104.790865455027, 83.5396456610336, None, None, 99.7438105680352, None, None, 96.87170187501, None, 99.0717484290199, None, None]"
O=C1CCC[C@H](C(=O)O)N1,"[None, None, None, None, None, None, None, 110.25897888099, None, None, 91.3345624589717, None, 97.5330963610166, None, 97.4590502989895, None, None, 115.440320693963, 110.052528420011]"
CC(C)N1CCCC1=O,"[82.0405266600019, None, 94.6754203749549, None, None, None, None, None, None, None, None, None, 92.8248963340256, None, None, None, None, None, 96.3395742430337, None, 93.8125955000288, None]"
CCc1nnc(N)o1,"[None, None, None, None, None, 118.185672569023, None, None, 101.102995062028, None, None, None, None, 90.5796691320228, None]"
CCCC[C@@H]1OC1(C)C,"[89.199149331977, 87.6266117779879, 85.3631868149953, None, None, None, 93.9839054570243, None, None, 100.159849035019, None, None, 97.0354817240245, None, 97.1929864830192, None, 95.1071465670063, None, None, None, None, None, None, None, None]"
C1=CCCCCCC=C1,"[None, None, None, None, None, None, None, None, None, 95.2508461280359, 106.789481620046, 87.8098444060247, None, 98.8163522660226, None, 105.536346147035, None, None, None, None, None, None, None]"
CCCCCc1ccco1,"[89.1884816790039, 87.1107993799704, 88.299301425966, 73.8251788319838, 110.043743293998, None, None, None, None, None, 99.4024456720054, None, None, 97.0505419400222, None, 96.9018223070053, None, 97.6002398239898, None, 84.2386906870165, None, 118.153042101034, 118.058915751022, 117.789714390024]"
CCN1CC[C@H](O)[C@H](C)C1,"[81.2329225770077, 80.7440930659934, None, None, None, None, None, None, None, None, 99.328399610014, None, None, 90.6273598160094, None, 88.8326840760105, None, 98.7586214380257, None, None, 103.167499672023, None, 99.2643936920329, None, None, 89.0472921540037, None]"
C=C/C(C)=C/CC=C(C)C,"[None, 111.453128507971, 98.9010659809871, None, 84.4212958059835, 78.8383482329895, None, 98.1260923660176, None, 109.176525856012, None, 106.988401973007, 89.7388070720056, None, None, 107.203637559999, 68.9500614110219, None, 106.791364147005, 87.3555278899946, None, None, None, None, None]"
C/C=C/C(C)=C/C(=O)O,"[101.965192427991, None, None, 99.9314357589896, None, 107.743295300028, None, 108.73538702902, 81.7964256590474, None, None, 105.799899927047, 108.490031010033, 89.0736475320441, None, None, None, 112.467810561013]"
C=CCC1(O)CCCC1,"[None, 101.02141889202, 72.2105981749939, 96.3822448549973, None, None, None, None, None, 110.758476045013, None, 105.464810121037, 85.756007449038, None, 103.830776685025, None, None, None, None, None, None, None, None]"
CC1=CC(=O)O[C@H](C)C1,"[103.698999795001, None, None, None, None, None, None, None, None, 86.891798739024, None, None, 113.815072384036, None, 101.941974595014, None, None, None, None]"
CNC(=O)NOC,"[92.2764534679835, 94.7438188560319, None, 74.3748767160228, None, 50.0463527860231, 93.1097854200198, None, None, 101.315093103992, None, 93.5113911800046, None, None]"
CC(C)CC1CCCC1,"[87.2626565579794, None, 86.0810571110021, 84.082440945983, None, None, None, None, None, None, None, None, 94.7425638379994, None, None, None, 97.6648732510049, None, 92.2670408330073, None, None, None, None, None, None, None, None]"
COC1=CC(=O)O[C@H](C)C1,"[69.0272450180054, 106.713553031024, None, None, None, None, None, None, None, None, 100.960550519031, None, None, 114.43505127604, None, 102.041121017014, None, None, 89.9414924790289, None]"
CCCCCNCC#N,"[89.3999522120407, 86.6263624319451, 88.0790457670227, 83.6632649340069, 86.2875075720159, 76.2749739680052, None, None, 100.18620441306, None, None, 97.1565909610398, None, 96.2259951140351, None, 97.4402250290371, None, 93.0313467950395, None, 96.4531533720323, 81.1883694380488, None]"
CCN(CC)CCC(N)=O,"[80.7453480839903, 73.8163937059703, None, None, 76.3207821249609, None, 86.10615747101, 101.662105581007, None, 99.2323907330067, None, None, 91.161997484015, None, None, None, None, None, None, 90.9254265910059, None, 92.1409115240404, None, 112.315953383004, None]"
CCCCNCCC(N)=O,"[88.8420967109867, 87.4923248519703, 81.0145494449883, 80.4799117769827, 82.5569665669821, None, 86.8892887029946, 101.527818655025, None, 100.120315968012, None, None, 96.1042583680214, None, 97.3542562960044, None, 90.8858935239987, None, 90.0983697290252, 87.6642623179999, None, 93.0012263630085, None, 112.146525953039, None]"
CC(=O)OC(C)=C(C)C,"[94.8128448459646, None, 68.9130383800084, 102.358640570961, 102.385623457964, None, 99.8561346790013, None, 97.259502436994, None, None, 86.7368040159873, None, None, 86.5039981770043, None, None, None, None, None]"
N[C@@H]1CCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, 111.010734663018, None, 99.1307342750493, None, None, 95.6562169420112, None, 94.505992945026, None, 95.6003686410095, None, None, 109.348463322041]"
C=C(O)C(C)C,"[None, 110.691960090967, None, 77.3254240339926, None, 111.869794484025, None, None, 85.4824135250154, None, None, None, None, None, None]"
C=C(C)COC[C@@H]1CO1,"[None, 100.518784182969, 93.9337047370084, 73.0715405229961, 82.1459481719854, None, None, None, None, 110.543867967019, None, 87.8569075810128, None, None, 81.3345790350007, None, 93.9468824260108, None, None, 103.584165648006, None]"
NNC(=O)CC(=O)NN,"[83.0803090730519, 84.7300302340244, None, None, None, None, None, None, 86.8874061760351, None, 82.5607316210439, 92.2199776580191, None, None, None, None]"
CCC(N)(CC)CN,"[None, 79.5681412000018, 87.3869033400224, None, None, 74.5085361330063, 87.361175471016, None, None, None, None, None, 99.9584186460285, None, None, None, None, None, None, 90.0312262660164, None, 97.8562634960211, None]"
NCC(=O)NCCC(N)=O,"[86.4355996959987, 85.6028952530322, None, None, 102.470964681963, None, 89.9873006360203, 102.563208505015, None, 98.4950676580134, None, 85.0964954900266, None, 110.183677801001, 91.0892064400205, None, 93.6036350030214, None, 113.933671585022, None]"
Cc1ccc(C#N)cc1O,"[104.819103359955, None, None, None, None, None, None, None, 113.400916443976, None, 89.9163921190209, None, None, 111.495171611043, 113.853350432903, 113.085279417024, 88.8358216210026]"
Cc1ncc(CO)cc1O,"[99.0999863340199, None, None, None, 99.4112307980188, 83.3946910820072, None, None, 113.203251109011, None, 90.2169689300111, None, None, 106.124322080013, 81.6044079050329, None, 102.261376676028, 112.31971843703, 86.6087921800251]"
CCC1=C(C)C(=O)O[C@@H]1O,"[None, None, None, 112.065577291994, None, None, None, None, None, None, 100.363789460004, None, None, 82.5199435360042, None, 88.930575480013, None, None, None, 104.278190602001]"
O=C1C=CC=C[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 108.348841485033, 104.97723562802, 106.896158150026, 106.051531036018, None, 106.783834039024, None, None]"
O=CC(CO)(CO)CO,"[None, 80.4202984219905, 76.0490707280049, 95.834429498025, None, None, None, None, 89.4827834000099, 93.9211545570401, None, 106.326379978038, None, None, None, None, None, None]"
C=CCN(C(C)=O)C(C)C,"[None, None, 75.862700554976, 91.9978394719736, 85.3035734600388, None, 89.1646363370284, 81.28626084198, None, 109.050396547045, None, 106.252961425045, 82.7025486550426, None, 97.5186636540174, None, None, 91.7518559440239, None, None, None, None, None, None]"
CC=C1C=CC=C1,"[103.252840895986, None, None, None, None, None, None, 79.3773784640198, None, None, 106.487022282025, 115.599707980024, 114.150789699009, None, None]"
C=C(OC(C)=O)C(C)(C)C,"[None, 101.498325731993, 74.8279382139847, 94.7507214550502, None, 97.4138696510323, 73.8509067010259, None, None, 111.613770812029, None, 97.2808377430471, None, None, 100.747824968033, None, None, None, None, None, None, None, None]"
O=c1ccnc(CO)[nH]1,"[None, None, None, None, None, 98.9318139220165, 87.4998549599869, None, None, 115.671871515021, 107.366789900015, 82.7176088710045, None, 103.075255849007, None]"
CC[C@]1(C)OC[C@H](CO)O1,"[90.7955322280128, None, None, None, None, None, None, None, None, None, 99.815346594033, None, None, 97.6880910840177, None, 100.750335004027, None, None, 93.230894657035, None, None, 93.0238166870228, None, 104.44259796005]"
CC[C@H](C)C(CO)CO,"[88.3645623620153, None, None, None, 84.0623606580337, None, None, None, 99.3754627850378, None, None, 96.5861852800531, None, None, 99.0052324750451, None, None, 94.5825490430467, None, None, None, None, None, None]"
CCCCCC[C@H](C)NN,"[89.1809515709516, 87.4157687539495, None, 86.1544756639594, 86.6966434399816, None, None, None, 66.1909043379968, None, None, None, 97.0480319039928, None, 97.2965254680075, None, 97.1509433799827, None, 95.4334512470029, None, 95.7459507289987, None, None, 99.2418033679829, None, None, 77.1014033209875, 78.9450247630056, None]"
CCn1cccnc1=O,"[84.8818874120334, 90.7346638549882, None, None, None, None, None, None, None, 101.673400743015, None, None, None, None, 109.542363603015, 116.301263042037, 102.289614581028]"
CC(=O)Oc1ccccn1,"[95.8300369350004, None, 84.8611796150144, 103.806931342978, None, None, None, None, None, None, 97.2431872029995, None, None, 112.287715478004, 110.974966650001, 113.175640713009, 106.886745515014]"
CCCC(=O)C(C)=O,"[89.3240236230184, 81.1168334119798, None, None, 74.5750520870167, None, None, 100.262760511009, None, None, 97.6548331070303, None, 87.8851454860129, None, 93.4542878610061, None, None]"
CC/C(=N\O)C(=O)OC#N,"[77.2934210750378, None, None, 66.7305620779541, 103.908587800971, None, None, None, None, 100.992553477986, None, None, 85.4698633450114, None, 80.7491131380164]"
N#C/C(=N/O)C(N)=O,"[None, None, None, 64.4175639039084, None, None, None, 79.5091553540081, 116.236629615021, None]"
CCCCOOCCCC,"[88.9261829170241, 88.4335883519837, 86.359671107012, 67.971774879995, 38.2447910229992, None, None, None, None, 100.220717408044, None, None, 96.7022744450454, None, 97.7420568580598, None, 94.1570979410508, None, None, None, None, None, None, None, None, None, None]"
O=C1CCC[C@@H]2CC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 89.1753039900015, None, 93.7856126130256, None, 98.5973516250048, None, None, 100.400812491017, None, 98.6186869310223, None, None, 98.9242838139998, None]"
CC(C)(C)CCN,"[85.6587435539982, None, None, 83.771196481984, 80.4410062190096, 85.0469222790091, 99.868684859041, None, None, None, None, None, None, None, None, 97.7947676139623, None, 88.907985155963, None, 98.2547317110138, None]"
COC(=O)[C@H](N)C(C)(C)C,"[None, 99.6647444340565, None, None, None, None, 87.0336157730583, None, None, 98.1988834100478, None, None, None, 101.423652161039, None, 100.973100699071, None, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1C[C@H](CO)CN1,"[None, 111.193967290912, None, None, None, None, 99.9088454350109, None, None, None, None, None, 96.7706729260154, None, None, 93.6500706689754, None, 103.235270643959, 92.7088071689977, None, 94.5812940249785]"
O=C1CC[C@@H]2CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 90.5432736100077, None, 95.5721307360095, None, None, 94.3459781500019, None, 93.3702016550043, None, None, 90.0418939190251, None, 97.5977297880318, None]"
O=C(O)/C=C/C(=O)OO,"[None, None, 105.113405080997, None, None, None, None, 51.8109080940267, 114.325864709995, None, 114.435051276004, None]"
O=C(O)CCCC(=O)OO,"[None, 112.474713160103, None, 86.7587668311102, 86.4211669891778, None, None, 83.7191132351512, 53.9444386940619, 114.043485660137, 93.9807679121393, None, 100.677543960139, None, 93.7209791861531, None, None]"
COCCC(=O)OC,"[85.971243035994, 85.5426543890059, 82.7571419379761, 94.5781564800221, None, 101.589314537013, 93.6193227280174, None, None, None, 94.2085536790279, None, 93.52958894103, None, None, None, None]"
CC(=O)NCNC(C)=O,"[90.8789909249805, None, 100.740922368979, 95.8595298580329, None, None, None, None, 97.2180868430272, None, None, None, 90.8463604570272, None, None, None, None, None]"
COC[C@H](C)C(=O)OC,"[84.53173738999, 86.4456398400446, None, None, None, None, 100.607262952031, 92.8688219639861, 95.5031047460411, None, None, 94.5116405260474, None, None, 101.464440246043, None, None, 98.2170811710375, None, None]"
CC1=CCC(C)=C1C,"[106.557930798988, None, None, None, 106.631976861015, None, 106.434939034942, None, 86.6564828640117, None, None, 114.685427367014, 80.4579489620025, None, None, None, None, 85.9411226039987, None, None]"
COC(=O)CCN(C)C,"[93.136768307023, None, None, 93.081547514984, 76.8623223920204, 79.1533577510146, 79.9885722299748, None, 98.2315138779654, None, None, 92.1741695010278, None, 90.8626756910217, None, 91.7236180390239, None, None, None, None, None]"
COC(=O)C1CC(C)(C)C1,"[None, 100.440345557989, None, 93.9449998990156, None, None, 88.7034172219801, None, None, None, None, None, None, None, None, None, 99.8291517920338, None, None, None, None, None, None, None]"
C[C@@H]1CC=CC=C1C(=O)O,"[None, None, None, None, None, None, 108.786842766961, None, 110.382598153999, None, 100.734019769996, None, None, None, 74.1502284940192, None, 108.971330412995, 110.702000235013, 110.452251653001, 112.681163621009]"
CCc1cc(C)ccc1O,"[78.9795377580254, 101.813335249982, None, None, 102.976736936006, None, None, None, 112.598332433005, None, 99.115674059016, None, None, 87.6617522820062, None, 110.690077564043, 89.0786676039958, None, None, 111.177024548026, None, 84.5355024440162]"
Cc1c[nH]c(C)c1C,"[109.061064200018, None, None, None, 110.037468203978, None, None, None, None, None, None, 117.811677204969, 89.4727432560353, 85.6568610269673, None, None, None, None, None]"
CCCCc1ccc(C)o1,"[88.8119762789914, 88.0043721958902, 73.0169472399912, 109.718693631998, None, None, None, 111.485758976031, None, None, 100.080155392042, None, None, 96.648308671039, None, 97.6171825670183, None, 83.3683357040381, None, 117.991772288013, 117.999929904921, 86.1231002140386, None, None]"
CCC[C@@H]1CCCCO1,"[89.1633813189959, 89.4940785619814, None, None, None, None, None, None, None, 100.021797055011, None, None, 97.0881924799985, None, 98.5540535040072, None, None, 98.9600518270165, None, 97.455285244999, None, 98.8113321939996, None, 94.6032568399944, None]"
Cc1ccc(CO)o1,"[112.314698364972, None, None, None, 106.795756709994, 79.2637993349855, None, None, 86.5303535550091, None, None, 118.217675528014, 118.226460654027, 79.8429901420213, None, 103.557182761003]"
CC[C@@H]1CCCCO1,"[91.2918918470081, None, None, None, None, None, None, None, 100.130983621021, None, None, 98.3156000840385, None, None, 99.5110047290166, None, 97.9372121570307, None, 99.6377615470176, None, 94.6057668760238, None]"
O=C1CCC(=O)C1,"[None, None, None, None, None, None, None, 89.2688028310508, None, None, None, 88.4360983880487, None]"
C=CC1(O)CCCC1,"[None, 94.511640525976, 80.2351832669942, None, None, None, None, None, 108.628710499004, None, 107.243798136005, 103.864034662013, None, None, None, None, None, None, None, None]"
CC(=O)C1C(=O)CCC1=O,"[87.0875815469934, None, 71.8504080090115, None, None, None, None, None, None, None, None, None, None, 89.3597916359994, None, None, None, None]"
C=Cc1ccccc1N,"[None, 114.902545481001, None, None, None, None, None, 104.959037866995, None, 109.742538974009, None, None, 110.571478363021, 111.953253180992, 110.875192719003, 111.603730668019, 91.6200790539999, None]"
CC1C[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 100.471721008017, None, None, None, 96.6790566120327, None, None, 96.4330730840117, None, 97.8286531000195, None, 96.4355831200053, None, None, 96.6903517740041, None]"
CCOC(=O)NOC,"[91.0415157560695, 94.7463288920256, 98.7830942890709, None, 81.2486103020394, None, 59.4094145750326, 101.547271434048, None, None, 96.8497390600654, None, 86.6621304449618, 98.0438886870824, None, None]"
CC1CCCC(=O)CCC1,"[83.4003386630286, None, None, None, None, None, None, None, None, None, 100.948627848025, None, None, 89.8436010750264, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C(=C/C(C)C)C(=O)O,"[101.391021693014, None, 96.7512201469931, 69.7877859259757, None, 102.726360844996, None, None, 88.504496868983, None, None, 105.090187247984, 81.4299604030096, None, None, None, None, None, None, 109.930164164999]"
NNC(=O)CCCO,"[79.9182912220095, 81.7154769979308, None, 89.3585366179669, None, 86.7543742680142, 95.6562169419755, 81.9878159039923, None, 79.3121175280062, 92.4659611860044, None, 96.0346048690189, None, 88.7184774380135, None, 103.813206432998]"
CCOC(=O)N(CO)CO,"[90.7591367059977, 94.7519764729756, 101.242302059997, None, None, 97.3159782469941, 94.3547632760511, None, None, 101.61692493305, None, None, 96.4744886780498, None, 94.4426145360433, None, 107.031072585007, None, None, None]"
CCC1=C(C)C(=O)CCC1,"[73.1035434820223, 96.9149999960077, None, 103.220210428033, None, None, None, None, None, None, 100.195617048036, None, None, 81.4858087040113, None, 88.5245771570393, None, None, 91.0289655760299, None, 97.3197433010202, None, 81.9614605260231, None]"
C=Cc1ccc(C)cn1,"[None, 111.592435506012, None, None, None, None, None, None, None, 109.423136893031, None, None, 111.795120913035, 110.299766966029, 88.5452849540227, None, None, 105.051281690011]"
COC1=C(C)C(=O)CC1,"[None, None, None, 111.342059415037, None, None, None, None, None, None, None, None, 89.0385070280259, None, None, 93.2754477960295, None, 83.283621989038, None]"
CCC(=O)NN=C(C)C,"[86.4851729069805, 90.1203325440054, None, 86.2448369600166, 72.6994276860082, None, 94.7889995039892, None, 100.324256393032, None, None, 92.0053695800259, None, None, 86.111177543033, None, None, None, None, None]"
C=C(C)C(=O)NC,"[None, None, 95.9022004700322, None, 97.1145478580032, None, 108.442340326046, None, 88.6067808360458, None, None, None, 92.2036624240246, None, None]"
C=COCCCCOC=C,"[None, 102.680552687969, 68.9080183079854, 89.4664681659798, 90.7861195930009, None, None, None, None, 115.609120615001, None, 108.378334407994, 97.3122131930036, None, 98.6845753759986, None, None, None, None, None, None, None, None]"
CO[C@@H]1NC(=O)N[C@@H]1OC,"[82.7025486550069, None, None, None, None, None, None, None, 82.6824683669863, None, 95.8771001099886, None, None, None, 104.931427471029, 104.943350141998, None, 95.8400770790107, None, None]"
CC1=NCC[C@H](C(=O)O)N1,"[97.5362339060087, None, None, None, None, None, None, 109.510988153023, None, None, 94.51854312503, None, None, 82.2105815990362, None, 99.1288517480184, None, None, None, 94.2838547590518]"
CCNNC(C)C,"[82.5237085900304, 65.8225565550351, 64.9666342790559, 65.4479336820535, 82.9303344220738, None, 100.579025047102, None, None, 90.3826313060922, None, 76.6960325070836, 77.4628485050737, 90.6053970010649, None, None, None, None, None, None]"
CC/N=N/C(C)C,"[78.6915111270036, 52.3831963019729, None, None, 74.8040928719735, None, 101.013261275005, None, None, 83.0307358619987, None, 80.2860114959372, None, None, None, None, None, None]"
OCc1ccc(O)c(O)c1,"[83.5703936018846, 99.5762656649946, None, None, None, 114.111256632001, None, 113.920493895984, None, None, 102.617174278986, 82.4753903970097, None, 112.367409121017, 111.572355217991, 78.5616167640105, 79.1313949359987, 112.096952741986]"
CC(C)[C@H](O)CC(C)(C)O,"[88.7435777979858, None, None, None, None, 85.550812006021, 85.4635882549915, None, 97.5983572969945, None, None, None, 95.9994643650363, None, None, None, None, 103.870937261031, 98.8885158010188, None, None, None, None, None, None, None, 104.964685448016]"
CC1(C)C=C1,"[89.4614480939925, None, None, None, None, None, None, None, None, None, None, 106.353362865006, None]"
C=C(C)C1(O)CCCCC1,"[None, 98.9123611429586, 90.7873746109978, 85.6455658649958, None, None, None, None, None, None, 109.487770320011, None, 87.8851454860129, None, None, 104.138256094998, None, None, None, None, 97.5625892840135, None, None, None, None, None]"
CN[C@@H](C)C(C)=O,"[83.7335459420078, None, None, None, 83.842104999019, None, 92.9635758230322, None, None, 94.4965803100498, None, 101.097974990041, None, None, 94.5712538810396, None, None]"
CC1(CN)CCCCC1,"[86.9231741889804, 77.5506997649946, 85.6298781399997, None, None, None, None, None, None, 98.6230794940112, None, None, 90.4441271880083, None, 97.6096524590017, None, None, None, None, None, 97.1936139920176, None, None, None, None, None]"
C/C=C/C=C/C(C)=O,"[103.205777720998, None, 116.233492069958, None, 97.4910532580158, None, None, 79.906368551004, None, None, None, 108.988900665022, 109.042866439028, None, 94.5110130170133, None, None]"
C=COCC1=CCCC1,"[None, 101.522171074004, 52.923481551, 103.104121263005, None, None, None, None, None, 115.707012019039, None, 108.404062277036, 82.7301590510442, None, 112.587037271033, 83.4241840050398, None, 95.1378945080357, None, 84.9389907310319, None]"
C=CO[C@H](C)C=C,"[None, 101.986527733973, None, None, None, None, 114.294489260002, None, 108.577882270025, None, 101.256107257998, None, None, 106.943848834013, 109.38925140701, None]"
C=CO[C@H](C)C=C(C)C,"[None, 101.957034810976, None, None, None, None, 97.7891200330123, None, 114.706135163998, None, 107.388125205997, None, 101.724856480992, None, None, 108.195101779993, 87.3367026200065, None, None, None, None, None]"
C=CCOC=C,"[None, 98.4837724960063, 52.7960972240006, 101.589942045976, None, 109.805917382992, None, 107.447111051991, 82.1766961130148, None, 108.500698663006, 115.750310140001, None]"
C=COCC1=CCCCC1,"[None, 101.184571231965, 54.5073142669962, 98.7874868520242, None, None, None, None, None, None, 115.673754042016, None, 108.129213335016, 84.135779210991, None, 108.101602939015, 83.2246361430085, None, 97.3009180309964, None, 97.3774741290171, None, 85.2910232799992, None]"
C=CO[C@H](C)C1=CCCC1,"[None, 101.03145903603, None, None, None, None, None, None, None, None, 110.398913388029, None, 106.732378301012, None, 100.395164910032, None, None, 111.908072533035, 83.5622359850123, None, 95.2251182590295, None, 84.8498844530429, None]"
CCOC(=O)CON,"[None, 94.3215052989567, 100.009874384006, None, None, 49.6798875299852, 56.2022160759973, 101.498325731993, None, None, 96.1990122269962, None, 85.3544016890175, None, 82.9824176690137, None]"
OCCCC(O)CCCO,"[None, None, None, 87.0354982999822, 98.32689524601, None, None, None, None, None, None, None, None, None, None, None, 92.8054435550034, 108.696481471011, None, None, None, None, None, None, None]"
O=Cc1ccn[nH]1,"[None, 106.751831079998, None, None, None, None, None, 91.5705058430181, 119.515991649017, 116.370916541039, None]"
C=CC[C@@H]1C[C@H](C)OC1=O,"[None, 100.408342598998, None, None, None, None, None, None, None, None, 109.655942732014, None, 106.047138472994, 85.7760877369873, None, None, 98.0639689749961, None, None, 101.807687668997, None, None]"
CN(N)Cc1ccccc1,"[63.9067715779852, 64.1044369130212, 52.6486326089805, 92.3862675429916, None, None, None, None, None, None, 91.0038652160219, None, None, 77.4641035229992, None, 84.3315620189961, None, 111.147531624993, 110.772281243013, 111.170749458006, None, None]"
C=C(C#N)CCC,"[None, None, None, 96.5730075909794, 76.8152592169609, None, 111.49015153902, None, 85.49245366899, None, 97.4659528980078, None, 100.366299495997, None, None]"
COc1ccc(O)c(O)c1,"[62.5249967600139, 101.507738367005, None, None, None, 113.278552188999, None, 114.259348755984, None, None, 96.4412307010267, None, None, 114.136984501008, 111.624438465002, 74.0742999049969, 79.2744669880299, 114.246171067017]"
CN1CCC(=O)N1,"[61.8529346209985, None, None, None, None, None, None, 94.3215052990281, None, None, 91.8440997670407, None, 94.4758725130307, None, 75.3161402160362]"
CC1CCC(CO)CC1,"[88.7209874740071, None, None, None, 85.1661489889934, 95.2684163799915, None, None, None, 100.401440000016, None, None, 95.5602080650039, None, None, None, None, 96.4719786420204, 93.96131513301, None, 103.401560529003, None, None, None, None]"
C=C(C=O)CC(C)C,"[None, 94.9647020240806, None, None, 75.6129519731072, 87.9792718360963, None, 110.581518507103, None, None, 86.6765631521037, None, 95.4296861931194, None, None, None, None, None, None]"
CCOC(=O)C(C)(C)C,"[90.0387563739617, 93.6117926199651, 99.536732598023, None, 89.1884816789682, 78.8785088090308, None, None, 101.45942017402, None, None, 96.0640977920515, None, 101.51589598402, None, None, None, None, None, None, None, None]"
CC[C@H](OC)C(=O)O,"[91.2197283120476, None, None, 85.8250334390421, None, None, 109.908828859018, 101.002593622032, None, None, 97.8550084780243, None, None, 96.3797348190393, None, None, None]"
CN(C)CC[C@H](N)C(=O)O,"[79.222383740983, None, 81.2260199779895, 83.0934867620186, None, None, None, None, 112.034829351036, 90.5213107950275, None, None, None, None, None, 90.7032884049961, None, 97.4088495790093, None, None, 100.218207372015, None, None]"
CCOC(=O)[C@H](N)CO,"[90.5338609750314, None, 101.124330368045, None, None, None, None, 98.6971255560026, 101.566724213034, None, None, 96.303806230017, None, None, 101.958917338043, None, 92.7533603080279, None, 106.027685694043]"
CC[C@H](C)[C@H](C)C=O,"[88.5220671209743, None, None, None, None, None, None, 99.9797539520103, None, None, 96.9777508959919, None, None, 99.3597750600061, None, None, None, 99.6634894159884, None, None, 87.7282682360166]"
CC(C)OCCOC(C)C,"[85.7309070889944, None, 86.5698866219806, 86.0923522730092, 81.3176362919722, None, None, None, None, None, None, None, 93.1806939369834, None, None, None, 94.4846576390085, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@](C)(O)COC,"[88.0526903890179, None, None, None, None, None, None, 87.5167977030155, 84.6861046040283, 99.0962212799938, None, None, 96.5962254239921, None, None, 99.9640662270142, None, None, 100.877091821992, None, None, 104.701131668004, 96.2768233430138, None, 95.718340332997, None, None]"
CC(C)C(=O)C(C)(C)OO,"[78.4166621850198, None, 80.8790075010095, None, 79.7275284859918, 77.2030597790162, None, 61.9533360609948, 43.5867751399952, None, None, None, 89.2154645660071, None, None, None, None, None, None, None, None, None, None]"
OC[C@H](O)c1ccccn1,"[99.1414019279867, None, None, None, None, None, None, None, None, None, 104.95903786703, 93.8835040170281, None, None, 107.310941599013, 112.228102123012, 110.753455973025, 112.942207365028, 106.97334175701]"
CC1=C(C)C(C)(C)CCC1,"[97.513016072996, None, 96.7788305429948, None, 72.5751809039652, None, None, None, None, None, 86.6445601930061, None, None, 86.4318346420082, None, None, None, None, None, None, None, None, 97.7677847269948, None, 96.3540069499973, None, 82.4371123479993, None]"
C[C@@H]1[C@H](O)C2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 100.46795595399, None, None, None, None, None, 99.3465973710037, None, None, None, None, None, None, None, None]"
CCC(=O)C(=O)OC,"[83.0865841630004, 85.826915965966, None, 81.1808393299965, None, None, None, 100.442855594018, None, None, 87.2224959819738, None, None, None, None]"
CCCCCN=C=O,"[89.3014332990041, 87.7477210150032, 89.6810762440087, 82.3699688850262, 93.5195487970553, None, None, 100.156711490027, None, None, 97.056817030042, None, 97.4559127540331, None, 98.1744105590383, None, 90.9574295500321, None]"
Cc1ccc(O)c(O)c1O,"[104.806553179987, None, None, None, 113.936181621015, None, 116.060927094966, None, 114.910075589018, None, 89.6246004340086, None, None, 111.732997522049, 112.607117559018, 79.0084031720239, 73.6319060600081, 79.0981369590114]"
CN1CCC(N)=N1,"[68.1292796389897, None, None, None, 109.200371198023, None, None, 92.2469605450937, None, None, 88.4586887120273, None, 81.5234592440232, None, 78.0112913709732, None]"
CC1=NNC(C)(C)C1,"[105.193726232973, None, None, None, None, None, None, None, None, None, None, 85.9957158870392, None, None, None, None, None, None, None, None]"
N#CC1=CC(=O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 113.684550512044, 112.502323556033, 112.560681893028]"
C1=C/CCCCCCC/1,"[None, None, None, None, None, None, None, None, None, 105.746561662004, None, 93.2409348010097, None, 95.4560415710172, None, 91.4788895289997, None, 98.5509159590151, None, None, None, None, None, None, None]"
CC1(C)NC(=O)NC1(C)C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.147290567019, None, None, None, None, None, None, None]"
CC[C@H](C)C[C@H](C)CO,"[88.5860730390267, None, None, None, None, None, None, 95.0224328520062, None, None, None, 96.3671846390353, None, None, 98.8314124820203, None, None, 94.6948731540128, None, None, 98.9581693000213, None, None, 93.7115665510342, None, None]"
COC(=O)c1coc(=O)[nH]1,"[97.3617864038784, None, None, 115.474833688876, None, None, None, None, None, None, None, None, None, 121.079744076922, 91.4067259937895]"
CCC(O)(C(C)C)C(C)C,"[85.0682575850266, 79.9634718700025, 92.9466330800037, 77.0399074390001, None, None, None, None, None, None, None, None, 93.811340482032, None, 103.207032739031, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)C(C)(C)C,"[88.0928509650235, None, None, None, 84.6365313929751, None, None, 98.7203433890154, None, None, 95.9273008300045, None, None, 102.774051529018, None, None, None, None, None, None, None, None, None]"
CC1(O)CCNCC1,"[84.9841713790249, 96.1218286200127, None, None, None, None, None, None, 100.034347235015, None, None, 104.308938543031, None, None, None, None, 93.8665612739996, None, None, None, None]"
CCC1(CC)CCNCC1,"[86.4268145699852, 82.4891955949748, None, None, None, None, None, None, None, None, 99.4005631450101, None, None, 94.7287586400343, None, None, None, None, None, None, 98.0978544610175, None, 89.3183760420327, None, 94.0635991000015, None, None, None, None]"
COC1(C)CCNCC1,"[84.8047038050499, 85.1918768580355, 86.8340679109914, None, None, None, None, None, None, 93.7429420010263, None, None, 100.041249834033, None, None, None, None, None, None, 97.0015962380387, None, None, None, None]"
CC(C)C[C@H](O)C(C)(C)C,"[86.0816846200005, None, 84.7262651799983, None, None, None, 84.6465715369855, None, None, None, None, None, 93.6645033760104, None, None, None, 95.9567937530014, None, None, 102.83366488401, 99.3095743399901, None, None, None, None, None, None, None, None]"
OC[C@H]1CCC[C@@H](CO)C1,"[None, None, None, None, None, None, None, 95.5765232990341, None, None, 103.675781962024, 93.8307932610185, None, None, 96.6508187070326, None, 97.2387946400463, None, 96.8340513350337, None, None, 93.839578387032, None, 105.194981251041, 96.6909792830382, None]"
Cc1ccnc(C#N)c1O,"[109.198488670956, None, None, None, None, None, None, None, 117.760221466991, None, 95.3939181800314, None, None, 112.363016558028, 107.817341362019, 92.1641293570174]"
C#C[C@H](C)OC[C@H](C)O,"[None, None, None, None, 90.7239962020151, None, None, None, 131.42485745102, None, 102.700632976025, None, None, 96.3069437750091, None, None, 102.262631694025, None, None, 105.641767659019]"
CC1=COCCO1,"[107.453386142046, None, None, None, None, None, None, 87.259519013023, None, None, 112.873808884022, 94.8561429670337, None, 95.2759464880439, None]"
CC1=C(C)O[C@H](C)CO1,"[105.621059861964, None, 105.353113518998, None, None, None, None, None, None, 86.0183062110178, None, None, 85.9913233240146, None, None, None, 101.419259598014, None, None, 94.9057161780155, None]"
C=C(C)CCC=O,"[None, 98.39529372698, 96.4211504130418, 69.8655970420289, 83.8201421840388, None, 110.594068687035, None, 89.0134066680179, None, None, 86.0622318410139, None, 88.2428256160373, None, 89.2669203040199]"
C#CCOCCO,"[None, 118.279171410001, 72.2068331210034, 87.9353462060288, 85.8394661460056, 96.4198953950093, 131.926864651037, 82.0549593670368, None, 96.055312665931, None, 94.1244674730262, None, 104.559942143039]"
C#CCO[C@H](C)CO,"[None, 117.755201395004, 72.5143125310118, None, None, None, 95.8281544080051, 131.877918949017, 81.9878159040279, None, None, 99.6798046500185, None, None, 93.798790302028, None, 104.024049457037]"
NN1CCN(CCO)CC1,"[63.7354616210254, None, None, None, 81.7179870340315, 77.5839577420176, 96.9852810040086, None, None, None, 77.3304441060156, None, 89.13577092303, None, 92.5067492710085, None, 91.3659379090352, None, 91.6721623010111, None, 105.921009164027, None, None, None, None]"
CN(C)CN1CC1,"[81.0741628000518, None, 77.5099116800262, 73.0144372040689, None, None, None, 91.440611480025, None, None, None, None, None, 90.6612453020309, None, 104.723721992054, None, None, None]"
CN(CN1CC1)CN1CC1,"[82.3323183450499, 78.6155825380169, 72.9868268080316, None, None, None, None, None, None, None, None, 91.8108417900177, None, None, 90.5056230700314, None, 104.740664735011, None, None, None, None, None, None, None, None, None]"
Cc1[nH]c(N)nc(=O)c1C,"[104.479620991028, None, None, 106.487649791059, None, None, None, None, None, None, None, None, None, 85.8940594290461, 100.829401138041, None, None, None, None]"
CC(C)(C)c1ccncc1,"[75.5545936360049, None, None, 96.3201214640115, None, None, None, None, None, None, 100.388262311013, None, None, None, None, None, None, None, None, 110.523787678999, 106.054668581011, None, None]"
CC(C)CC1=CCCCC1,"[88.0997535640061, None, 74.0717898690032, 99.4338211219975, None, None, None, None, None, None, None, None, None, 95.0713785539896, None, None, None, 86.8905437209915, None, 108.016889224015, 82.8707210670103, None, 97.2350295860201, None, 97.5437640139897, None, 84.5882131999901, None]"
CCCC[C@@H]1C=CCCC1,"[89.6547208660039, 86.825910294012, 88.1681520450118, None, None, None, None, None, None, None, 100.088313009022, None, None, 97.0486594130269, None, 96.6809391390279, None, 97.9911779310372, None, None, 107.186694817042, 107.84746179405, 83.8628127960381, None, 97.2187143520256, None, 97.0248140710158, None]"
CCC[C@@H]1C=CCCC1,"[88.5528150620393, 87.9215410079923, None, None, None, None, None, None, None, 100.551414651029, None, None, 96.4876663670165, None, 98.0915793710334, None, None, 107.127081462014, 107.852481866037, 83.8496351070357, None, 97.2362846040169, None, 97.7376642950352, None]"
CC(C)[C@@H]1C=CCCC1,"[87.1911205319817, None, None, None, None, None, None, None, None, None, None, None, 94.6308672359961, None, None, None, None, 106.655822202991, 107.853736883998, 83.2591491379927, None, 96.798283322017, None, 96.6552112699859, None]"
C=CC1OCCO1,"[None, 95.6737871940025, None, None, None, None, None, 110.239526102039, None, 108.474970793999, 77.1679192749979, None, None, None, None]"
C=C1COCCO1,"[None, None, None, None, None, None, None, 115.960525655041, None, 80.4930894660208, None, 95.8294094260376, None, 95.5740132630404, None]"
Cn1ccnc1CC#N,"[None, None, None, None, None, 100.916624889035, None, None, None, 94.6352597990206, None, None, 118.980098963015, 115.966800745025, 80.8426119790301, None]"
C=C1O[C@H](C)CO[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 112.934677257011, None, None, 101.601864717017, None, None, 93.3457288040304, None, None, 100.538236962027, None, None]"
COC(=O)CNN,"[None, 101.512130929994, None, 84.9333431500105, 62.238852656023, 67.421449487029, 98.4360818120197, None, None, 77.5111666980231, None, 80.2483609560323, 81.0584750750201, None]"
C=C(C)CC1CCCCC1,"[None, 98.3871361100006, 97.0436393410039, 75.5796939960128, None, None, None, None, None, None, 110.339300033037, None, 88.3902902310216, None, None, 86.6640129720284, None, 95.082046207034, None, None, None, None, 97.4759930420181, None, None, None, None, None]"
Nn1cccn1,"[82.8468757249992, None, None, None, None, None, 84.749483013011, None, 119.324601404001, 119.106228271982, 115.270265755]"
CC(=O)C(=O)NCC(=O)O,"[91.2147082401316, None, 81.907494752088, None, None, 99.4758642251054, 83.2936621331553, None, None, 93.2440723461444, None, None, 114.554277986131, 81.2410801941298, None, None]"
CC(=O)N=C=O,"[90.5150357050076, None, 96.3000411760265, None, None, 95.9580487709625, None, None]"
O=C1CN2C=CC=CC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 84.5003619399979, None, 112.387489409002, 115.297876151002, 110.730238140013, 115.261480629022]"
CCc1cncc(C)c1,"[None, 101.952014738989, None, None, None, None, 103.883487440963, None, None, 100.156711490027, None, None, 87.2777167740127, None, 105.604117119007, 105.840688012016, 89.9691028750305, None, None, 110.08139383401]"
N/N=C(/N)N(N)N,"[64.0981618230014, None, 105.610392209027, 71.4042491099966, 40.9631600110203, None, 79.1853607100052, None, 84.642806482995, None, 83.7316634150125, None, None, None]"
CC1(C)CCC(=O)NC1,"[87.0875815469934, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4389700110046, None, 91.8265295150137, None, 107.683054436001, 90.3506283469947, None]"
C=C=CCC=O,"[None, None, None, 71.605679499023, None, None, None, None, 79.0328760230335, None, None]"
CO[C@H](C)c1ccccc1,"[85.9794006530447, None, None, None, None, None, None, None, None, None, 95.3393248970265, None, None, None, 101.62884760402, None, None, 110.952376326022, 110.949866290029, 111.25609068204, None, None]"
N=CN=C(N)N,"[None, 95.3129695190217, None, 98.8445901710227, None, 94.6923631180191, 93.3162358809979, None, None, None, None]"
O=C(O)/C=C/CO,"[None, None, 107.288978784033, None, 99.4237809780228, 79.632774627017, 114.339669908031, 113.352598251026, 110.680664929031, 75.2458592080353, None, 111.079760653022]"
CC(C)OC[C@@H]1CO1,"[86.0528192060377, None, 85.8212683850159, 82.9999879210407, None, None, None, None, None, None, None, 93.3494938580209, None, None, None, 92.3944251600424, None, None, 103.740415389039, None]"
CCOC[C@@H]1CO1,"[87.8562800720501, 85.8890393569875, 82.5770468550384, None, None, None, None, 101.411101981035, None, None, 93.9675902230299, None, 93.8508735490392, None, None, 103.554045216046, None]"
Cc1cnccc1C(=O)O,"[105.550151344965, None, None, None, None, None, 105.139760459002, None, 111.14878664299, None, 89.8611713270177, None, None, 106.356500409998, 107.021032440996, 112.585782253001, 112.697478855004]"
NCCN1CC1,"[86.9112515180105, 77.5255994049866, 79.2117160879743, None, None, None, 98.1631153969954, None, 90.421536863994, None, 93.3858893800004, None, 104.738154699017, None, None, None]"
CC(C)(C)[C@](C)(O)C(=O)O,"[84.0962461440195, None, None, None, None, None, None, None, 109.377328736004, 98.7561114020321, None, None, None, None, None, None, None, None, 99.8460945350267, None, None, 103.853367009004, None]"
CC(C)(C)[C@H](O)C(=O)O,"[84.767053265038, None, None, None, None, None, None, 109.39929155102, 98.8715730580259, None, None, None, None, None, None, None, None, None, 103.087806029011, None]"
Cc1cc(C(N)=O)n[nH]1,"[111.93380040197, None, None, 107.678034364014, None, None, None, None, None, 90.2012812050151, None, None, 120.644880340021, None, None, 106.603111447017]"
CNC(=O)c1cc(C)[nH]n1,"[None, None, None, 108.421005020029, None, None, 111.795120912999, None, None, None, 91.5786634600331, None, None, None, 120.588404530021, 90.1071548550387, None, None, 105.918499128033]"
CCc1cc(C(=O)O)n[nH]1,"[79.219246195991, 110.676272366006, None, None, 111.889874771974, None, 111.672756658023, None, None, None, 99.7896187250266, None, None, 86.97023736404, None, 120.791717446007, 112.947854945942, 108.162471312039]"
CN1C(=O)C2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 91.4217862100368, None, None, 105.081402122007, None, None, None, None, None, None, None, None, None]"
CCC1=C(C)C(=O)N[C@@H]1C,"[None, None, None, 110.705765289039, None, None, None, None, None, None, 99.8555071700029, None, None, None, None, 88.2070576030206, None, None, 107.610890901005, None, 100.768532765016, None, None]"
CC(=O)N1CCCC1,"[87.7370533619944, None, 92.5782852970062, None, None, None, None, None, 97.5393714510364, None, None, 89.5737722050299, None, 97.5613342660167, None, None, None, None, None]"
CC1=C(C)[C@H](C)NC1=O,"[110.914725785975, None, 107.76839566, None, None, None, None, None, None, 88.2145877110015, None, None, 86.3000577519842, None, None, None, 100.783592981014, None, None, 107.639756315004]"
Cc1nc(N)n(O)c(=N)n1,"[101.627592585988, None, None, 117.13898755699, None, 61.3157869169993, None, None, None, None, 94.0416362850213, None, None, None, None, 87.0028678319932, 108.769900024004]"
CC1=C(C)C(=O)NC1,"[None, None, 111.21969515999, None, None, None, None, None, None, None, None, 88.3400895110057, None, None, 107.270781023008, None, None]"
O=C1C=CCN1,"[None, None, None, None, None, None, 116.961402510011, 113.91233627904, 74.159013619997, None, 107.948490743009]"
CCCCC(C)(C)CC,"[None, 86.3571610709827, 86.9922001790202, 83.8220247109627, 86.2642897390031, None, 83.527095480994, 88.5302247379894, 100.103373225019, None, None, 97.0869374620016, None, 96.1908546100168, None, 96.8177361010036, None, None, None, None, None, None, None, 96.8817420190203, None, 99.078023519004, None, None]"
CCCC(C)(C)CC(C)C,"[87.8431023829764, 85.0230769369623, 80.784253641999, 82.5048833199709, None, 81.1074207770035, 82.5249636079916, 83.9952171949892, None, 100.17365423302, None, None, 95.6116638030167, None, 95.2307658400153, None, None, None, None, None, None, None, 94.4739899859998, None, 91.6087838920284, None, None, None, None, None, None]"
CC(C)CC[C@H](C)C(C)C,"[87.5550757520258, None, 85.178071659999, None, None, None, None, 86.1400429570315, None, None, None, None, 95.1115391300309, None, None, None, 96.4537808810307, None, 95.3481100230044, None, None, 99.0648458300373, None, None, 93.77368994202, None, None, None, None, None, None]"
CCCC[C@H](C)CC(C)C,"[89.1997768409754, None, 86.8114775870127, None, None, None, None, 86.69162336803, None, 100.077645356013, None, None, 97.0405017960119, None, 96.2335252220161, None, 95.4930646020307, None, None, 99.0284503080222, None, None, 96.3213764820083, None, 94.5091304900181, None, None, None, None, None, None]"
C#CC(C)(C)OC=C,"[None, 118.008715031006, 74.7306743190162, None, 52.8274726740283, None, None, 131.437407631024, None, None, None, None, None, None, 106.39226842305, 113.14301024502, None]"
C#CCOC=C,"[None, 120.364383817015, 53.0596510040129, 101.544761398018, None, None, 85.8520163260096, None, 108.98576312003, 116.006333812032, None]"
C#C[C@H](C)OC=C,"[None, None, None, None, 102.76087383998, None, 131.497020986016, None, 102.888885676013, None, None, 108.330016215009, 114.819086783998, None]"
NNc1ncncn1,"[78.8483883770355, 95.8394495700123, None, None, None, None, None, None, 82.6241100300266, None, 81.0045093010137, 105.734638991034, None]"
CN(C)c1ncnc(N)n1,"[90.9800198739751, None, 106.003212842998, None, None, None, None, 114.160202334021, None, None, 91.4355914080377, None, None, None, None, None, 104.750704879021, 111.259228227032, None]"
CNc1ncncn1,"[96.0829230620396, 113.126695011026, None, None, None, None, None, None, 91.9777591840243, None, None, 106.923141037029, 105.54638629101, None]"
CN(C)c1ncncn1,"[91.3540152379939, None, 107.84118670403, None, None, None, None, None, None, 91.4186486650091, None, None, None, None, None, 105.246436989018, None]"
C1=COCCOC1,"[None, None, None, None, None, None, None, 107.048642837034, None, 94.5536836290126, None, 91.5027348710465, None, 75.6324047520224, None]"
C[C@H]1C=C[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, 100.651816091026, None, None, None, 111.859126831016, 111.862264376008, None, 100.678798978029, None, None]"
C[C@H]1CC[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, 99.6076411150223, None, None, None, 96.6527012340279, None, 96.6445436170128, None, None, 99.5950909350184, None, None]"
CC1=CC[C@H](C)C1=O,"[109.258729535018, None, None, None, None, None, None, None, 89.5536919170093, None, None, 111.119921228992, 82.5964996339893, None, None, 100.529451836014, None, None]"
CC(=O)N[C@H](C)CC(C)C,"[88.6758068260499, None, 98.8891433100172, None, None, None, 86.9288217700375, 87.8242771129882, None, 97.7163289890177, None, None, 106.940711289021, None, 101.520916056043, None, None, 98.4611821720276, None, 94.9251689570378, None, None, None, None, None, None]"
C[C@@H]1COC(=O)N1,"[None, None, None, None, None, None, None, 101.256734767032, None, None, None, 95.269671398024, None, 106.268649150041]"
CCOCC(O)COCC,"[None, None, None, 83.1637677700195, 99.3214970109957, None, None, None, None, None, None, None, None, None, None, None, 92.5425172839895, 106.14189233204, None, None, None, None, None, None, None]"
CC1=CCC=C1C,"[106.75496862499, None, None, None, None, None, None, 87.115191942995, None, None, 114.58439841802, 80.1492145339972, None, None, None, None, None]"
CO[C@@H]1CCCNC1,"[82.4477800010081, None, None, None, None, None, None, None, 94.3710785100456, None, None, None, 98.3137175570432, None, 98.5440133600325, None, 91.3521327110344, None, 94.5436434850379, 91.4895571820441, None]"
CC1=CCC(C)=C1,"[106.525927840034, None, None, None, 106.97961684703, None, None, 87.1754328070213, None, None, 114.83853956302, None, None, 82.2400745220331, None, None, 113.927396495002]"
CC(=O)N1CCC(O)CC1,"[85.7083167650157, None, 93.1072753840261, None, None, None, 96.0653528100127, None, None, None, 97.9234069589942, None, None, None, None, None, None, 91.8622975279948, 103.783713510037, None, None, None, None]"
CC1=C[C@H](C)C=C1,"[106.528437875992, None, None, None, None, None, None, 87.2915219720135, None, None, 114.724332925023, None, 100.753472549019, None, None, 114.211658072033, 113.432291894003]"
CCC1(C)CCNCC1,"[86.9965927419734, 83.1198421399878, 85.3060834959612, None, None, None, None, None, None, 99.1050064060073, None, None, 95.3838780360211, None, 98.4134914880053, None, None, None, None, None, None, 94.0774042980023, None, None, None, None]"
CC1(C)CCNCC1,"[86.1507106100402, None, None, None, None, None, None, None, 99.197250229024, None, None, None, None, None, 99.0322153620127, None, 89.7262568920373, None, 94.2261239310192, None, None, None, None]"
CC(=O)N1CCC[C@H](O)C1,"[88.177564679988, None, 99.6754120869939, None, None, None, None, None, None, None, 99.8128365580037, None, None, 93.8301657520201, None, 100.606635443033, None, 102.920888635004, None, None, 105.519403404007, 94.0673641540276, None]"
O=C1N=CN=N1,"[None, None, None, None, None, None, 114.002070066063]"
C=CCC[C@H](C)CCO,"[None, 98.2327688959979, 74.1671712369764, None, None, None, 85.1824642230236, 94.6446724339969, 109.81533001804, None, 105.838177976022, 83.7015429830172, None, 96.7286298230145, None, None, 99.6358790200224, None, None, 96.316356410021, None, 92.2551181620374, None, 104.156453856023]"
NCCCCCCO,"[86.5498063340313, 81.0070193370073, 87.9924495249917, 86.3992041740192, 87.9529164580201, 85.5909725820266, 94.8661831110083, 98.3563881690425, None, 90.5702564970109, None, 97.4540302270379, None, 90.1134299450228, None, 89.7325319820214, None, 97.2212243880193, None, 93.4323250460258, None, 102.81170206903]"
C=CCCC(=C)C,"[None, 98.8157247570242, 62.3743946000018, 96.6338759640041, None, 98.3733309119997, 109.552403747026, None, 105.885868660009, 83.4781497790105, None, 86.1224727050045, None, 110.438446455, None, 88.1330115410291, None, None]"
CC1=CC(=O)N(C)C1=O,"[112.136485808958, None, None, None, None, None, None, None, None, 85.4604507099638, None, None, None, 94.6176895470293, None, None]"
C[C@@H]1OC(=O)[C@H](C)O1,"[None, None, None, None, None, None, None, None, 103.282961328017, None, None, None, None, 102.300909743, None, None]"
C=C1OC(=O)CCC1(C)C,"[None, None, None, None, None, None, None, 73.8985973849768, None, None, 112.489773376029, None, 90.4824052370187, None, 97.1107828040128, None, None, None, None, None, None, None]"
CCC1=C(C)OC(=O)CC1,"[74.7789925120012, 101.369686386961, None, 105.132857859984, None, None, None, None, None, None, 100.014894455993, None, None, 84.2512408670205, None, 87.6824600790252, None, None, 91.4462590610107, None, 82.9096266250191, None]"
CC1=C(C)OC(=O)CC1,"[103.354497353979, None, 105.247064497981, None, None, None, None, None, None, 85.9335924960177, None, None, 87.8945581210248, None, None, 91.2435736540231, None, 82.8569158690095, None]"
CCCC1=CCCC(=O)O1,"[90.1303726880157, 76.5033872439993, 104.97723562802, None, None, None, None, None, None, None, 100.253975385031, None, None, 97.4872882040252, None, 86.4638376010344, None, 112.595822397047, 82.8926838820262, None, 91.1030116380213, None]"
CC(=O)C1C(=O)C=CC1=O,"[None, None, 75.4272093090054, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@@H]1CC(=O)C1(C)C,"[None, None, None, None, None, None, 78.7134739420195, None, None, 109.744421501005, None, 105.37068377099, None, 92.8468591490059, None, None, None, None, None, None, None]"
CC[C@H](C)CCC=C(C)C,"[88.4637087840146, None, None, None, 71.9589670660228, None, None, 96.9444929190046, None, None, None, None, 94.6980106990406, None, None, 99.1520695810311, None, None, 95.989424221026, None, 81.8648241400174, None, 106.43242899902, 87.1120543980386, None, None, None, None, None]"
CC(C)(C)NCC#N,"[81.5560897120122, None, None, 82.24697712098, 73.7310524820075, None, None, 99.9220231240133, None, None, None, None, None, None, None, None, 95.6863373740065, 78.4047395140142, None]"
CC(C)=C=CC(C)(C)C=O,"[None, None, None, None, None, 66.4400254109743, None, 69.5355273080062, None, 89.932079844017, None, None, None, None, None, None, None, None, None, None, None, None, 88.3764850330208]"
C=C=CC(C)(C)C=O,"[None, None, None, 66.511561436972, None, None, None, 90.2439518170143, None, None, None, None, None, None, None, None, 88.3601697990264]"
C=C=CC(C)(C)C(=O)O,"[None, None, None, 68.4474267020068, None, None, None, 109.306420219005, 89.8655638900066, None, None, None, None, None, None, None, None, None]"
C=C=CC(C)(C)CO,"[None, None, None, 77.1189735729788, None, None, 97.3053105939853, 89.8260308229994, None, None, None, None, None, None, None, None, 93.7310193300208, None, 102.985522062019]"
C=C1CCCC[C@@H]1OO,"[None, None, None, None, None, None, None, 44.6874259260342, None, 110.181795274042, None, 86.9407444410431, None, 98.0250634170229, None, 97.8311631360488, None, 98.1769205950319, None, None, None]"
O[C@H]1CCC[C@H]1O,"[None, None, None, None, None, None, None, 101.996567878019, None, 95.0776536440095, None, 95.0500432480078, None, 96.1218286200127, None, None, 101.967074955022]"
CC[C@H](O)CCCCCO,"[89.8410910389614, None, None, None, 88.4147630819955, 85.2370575059571, 87.8619276530002, None, 94.782724414005, 98.9161261970204, None, None, 97.2846027970019, None, None, 102.875707987011, 93.8477360040114, None, 92.1791895730151, None, 91.5780359509991, None, 94.1627455220008, None, 90.335568130997, None, 102.016020657006]"
C/C=C(C)/N=N/C,"[103.939335742036, None, None, None, None, 54.868759451011, 80.6261213740416, None, None, 107.503586862026, 90.370708635051, None, None, 80.3431148150427, None, None]"
C#C[C@H](C)NC,"[None, None, None, None, 84.7494830129932, 130.914692633988, None, 101.705403702005, None, None, 96.9752408599983, 92.9560457149977, None, None]"
CC1(C)CC(=O)C1(C)C,"[87.7596436860087, None, None, None, None, None, 77.4214329109999, None, None, None, None, None, None, None, None, 93.5339815040189, None, None, None, None, None, None, None]"
CCc1c(O)cccc1O,"[79.7670615530347, 103.257233458975, None, 112.512991209006, None, None, None, None, None, None, 98.8590228780576, None, None, 91.2485937260104, None, 87.4289464430233, 112.553151785012, 111.12305877402, None, None]"
CC1=CC(C)C=C(C)C1,"[None, None, None, 64.3711282379543, None, None, None, None, None, None, None, None, None, None, 100.99067095099, None, None, None, None, None, None, 77.4076277129991, None]"
CC1=C[C@H](C)C=CC1,"[101.253597221969, None, None, None, None, None, None, None, 88.5383823550044, None, None, 108.747937208988, None, 101.01137874801, None, None, 108.551526891984, 108.240909936984, 76.362197718999, None]"
CC1=CCC(C)=CC1,"[101.583666956027, None, None, None, None, None, None, None, 88.5383823550044, None, None, 108.795000384012, 75.7572790430282, None, None, None, None, None, None, None]"
CC(C)(C)N1CCOC1=O,"[83.6902478210101, None, None, 89.9916931990092, None, None, None, None, None, None, 100.983768352008, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC1=NCCO1,"[91.0346131569799, 72.7257830639773, 112.15029100703, None, None, None, None, None, 101.527191146027, None, None, 96.7637703270328, None, 88.2861237370349, None, None, None]"
COC1=C(C)O[C@H](C)C1=O,"[59.9327570810311, 103.291118944997, None, 111.250443101019, None, None, None, None, None, None, 96.8848795640124, None, None, 83.2076934000156, None, None, None, 101.828395466016, None, None]"
C[C@H](CC#N)N1CC1,"[None, None, None, None, None, None, None, None, 101.545388907017, None, None, None, 93.2911355210256, None, 104.991040826021, None, None, None]"
COC(=O)C[C@H](C)N1CC1,"[92.8399565499876, None, None, 94.868693147002, None, None, None, None, None, None, 98.2108060810177, None, None, 93.3996945780012, None, None, 101.037106617016, None, None, 104.730624591001, None, None, None]"
C[C@H](CN1CC1)C(N)=O,"[None, None, 79.3466305229904, None, None, None, 100.927920051042, None, None, 99.5712455930429, None, None, None, 90.7516065980167, None, 105.171763418028, None, None, None, 112.350466378024, None]"
CCOC(=O)CCN1CC1,"[90.1749258270103, 94.3892762709996, 100.954275429047, None, 93.7956527570003, 81.5924852339916, 79.4087539140119, None, None, None, 101.460675192017, None, None, 96.1324962730215, None, 93.2861154490383, None, 93.9657076960346, None, 104.815338306036, None, None, None]"
C[C@H](C#N)CN1CC1,"[None, None, None, None, 81.4481581639993, None, None, None, 101.732386589008, None, None, None, 94.4702249320093, None, 105.35876110002, None, None, None]"
CCNCCCNC(C)=O,"[83.826417274023, 82.9761425789582, 84.7563856119579, 83.9581941639756, 84.8059588230111, 99.9220231239777, 100.424657832993, 88.8841398140232, None, 100.547022088005, None, None, 91.493949745033, None, 93.139905851908, 90.7999247910018, None, 97.9146218330164, None, 90.1598656110483, None, 109.671002948012, 97.3021730489933, None, None]"
C#CCN(CC)CC,"[None, 116.798250169995, 67.3492859519615, None, 82.8562883599754, None, None, 130.811781157998, None, None, 91.7487183989962, None, 99.7375354780154, None, None, None, None, None, None, None]"
Oc1cc2c(cc1O)CC2,"[113.162463024007, None, None, None, None, None, None, None, None, None, None, 75.5414159470024, 111.502701719024, None, None, 91.8403347130145, None, None, None]"
O=C1C=C2CCC2=CC1=O,"[None, None, None, None, None, None, None, None, None, None, None, 112.15405606102, 85.1153207600148, None, None, None, None]"
Oc1ccc2c(c1)CC2,"[111.839046542995, None, None, None, None, None, None, None, None, None, 85.9969709050003, 111.339549379008, 110.954886362016, 111.652048861004, 92.6617439940095, None, 92.5123968519942, None]"
CC(C)C(N)C(C)C,"[None, None, 77.7910357119942, 86.1576132090228, None, None, None, None, None, None, None, None, None, None, 90.414006756013, 99.4231534690244, None, None, None, None, None, None, None, None]"
CC1=CC2(C=C1)CC2,"[106.848467465968, None, None, None, None, None, None, None, None, 86.9991027780028, None, None, 115.410827771002, 114.939568512015, 114.088038799024, None, None, None, None]"
C=CCCN1CCCCC1,"[None, 98.327522755044, 66.8083731940074, None, None, None, None, None, None, None, 109.572484035046, None, 105.921636673025, 83.1869856030323, None, 90.6047694920308, None, 91.0716361880291, None, 98.5427583420357, None, 97.954782409022, None, None, None, None, None]"
Cn1ccccc1=N,"[66.2103571169834, None, None, None, None, None, None, None, 93.8897791070123, None, None, 110.706392798037, 114.853599779018, 106.482629719036, 109.288849967013, 94.8636730750147]"
C=C(C)[C@H](O)[C@H](C)O,"[None, 100.501841439976, None, None, None, None, None, 111.661461496016, None, 88.0646130600235, None, None, None, 106.540360547033, None, 102.852490154034, None, None, 104.323998759028]"
C[C@H](CCO)CCCO,"[None, None, 87.2695591569976, 96.6219532929985, None, 89.7080591309762, 86.6050271259989, 97.9064642160014, 101.763134530002, None, None, None, 95.6210764379929, None, None, None, 103.295511508021, 93.7040364430176, None, 95.7848562870074, None, 91.5962337119888, None, 103.604873444989]"
C=C[C@H](O)C(C)(C)O,"[None, None, None, None, 85.1354010479997, None, 98.717833352986, 109.271279715022, None, 107.152181822022, None, 104.990413317022, None, None, None, None, None, None, 104.601357737006]"
C#C[C@]1(C)CO1,"[None, None, None, None, None, None, 131.797597797042, 99.7482031310242, None, None, 102.792876799042, None]"
COC(/C=C/C=O)OC,"[None, 66.7042067000207, 97.2249894420098, None, 96.9055873610315, None, None, None, None, None, None, 73.8220412870274, None, 111.204007435029, 91.7255005660191, None, None, None]"
C=C1C=C1,"[None, None, None, None, 109.606369520996, None, 109.074869398001, None]"
C1=C[C@@H]2C=C[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, 107.715057395028, 108.513876352008, None, 112.320973455027, 112.270772735011, None, 83.7699414640229, None, 101.727994026019, None]"
O=C1CC=CCC1,"[None, None, None, None, None, None, None, 79.1301399180376, None, 108.068344962027, 108.675773674027, 83.4116338250358, None, 88.6274886330292, None]"
OO[C@@H]1CC=CCC1,"[44.0523868179967, None, None, None, None, None, None, None, None, None, 84.8185090030151, None, 108.543996784003, 108.525799023014, 84.6246087220052, None, 98.6538274350049, None]"
O[C@@H]1C=CCCCC1,"[None, None, None, None, None, None, None, None, 102.876335496009, None, 105.368173735032, 104.667873691016, 83.5509408230051, None, 96.5880678070127, None, 97.1264705290088, None, 96.9426103920093, None]"
OO[C@@H]1C=CCC1,"[43.9419452339902, None, None, None, None, None, None, None, None, 113.588541635001, 112.235004721994, 84.5185597009876, None, 97.0078713279872, None]"
OO[C@@H]1C=CCCCCC1,"[50.3569697410236, None, None, None, None, None, None, None, None, None, None, None, 106.391640914016, 106.204015723026, 86.6909958590316, None, 96.790753214036, None, 93.9675902230299, None, 93.1474359600317, None, 95.9781290590189, None]"
CCCCNC(C)C,"[89.1081605270997, 87.5732735130512, 79.8216548360752, 82.7038036730394, 81.6527260980535, 81.5849551260463, None, 100.115295896096, None, None, 96.9790059140958, None, 97.4722279880633, None, 89.7105691670769, None, 93.5088811440109, 89.5154138680702, None, None, None, None, None, None]"
CN(CCN)CCN,"[75.7183734849837, 77.2520054809997, 73.9820560820158, 85.0770427109687, None, None, None, 93.0878226050395, None, None, 91.3471126390114, None, 88.4800240180448, None, 100.255857912027, None, None, None, None, None, None, None]"
CCCCC/C(C)=N\OC,"[89.1533411750213, 87.5983738730235, 88.2622783950238, 76.1413145510573, 96.7091770439923, 98.6588475070636, None, 53.1675825520257, 64.4225839760384, 100.121570986045, None, None, 96.9972036750498, None, 97.3824942010401, None, 96.983398477049, None, 85.9091196450438, None, 87.8330622390374, None, None, 96.2241125870399, None, None]"
CO/C=C/C(=O)OC,"[70.3914495839854, 105.882103605983, None, None, None, None, 93.5973599129659, 98.8238823740393, None, None, 110.514375043987, 116.878571322006, None, None, None]"
CCNCCNCCO,"[82.6316401380076, 81.4563157809787, 82.4440149469819, 73.9600932669999, 82.6404252640211, 86.1933812220038, 81.3653269760301, 97.7470769300114, 100.390144838044, None, None, 90.5231933220227, None, 91.1230919260419, 89.0403895550568, None, 90.3594134730082, None, 92.3580296380629, 91.5134025240552, None, 92.5437723020577, None, 104.195359414032]"
COCNCCOC(N)=O,"[85.4064849359574, 82.7652995548485, None, 86.3728487959431, None, 93.7655323250406, 100.968708135975, 106.731123282979, None, 95.1196967471173, None, None, 93.0244441959855, None, 96.4776262229705, 90.4974654530163, None, 97.609652458966, None, 113.113517321988, None]"
Cc1ncc2c(n1)CCC2,"[101.808942686993, None, None, None, None, None, None, None, None, None, None, 91.9244209190163, None, None, 104.600102719009, 87.8625551620343, None, 95.5940935510254, None, 86.8422255280065, None]"
C/N=N/C(C)=C(C)C,"[54.0278973910295, None, None, 99.3930330369935, None, 98.3839985650441, None, 78.476903049046, None, None, 89.3121009520128, None, None, 82.1164552490242, None, None, None, None, None]"
COCNC[C@H](C)O,"[86.498978105017, 83.7266433430252, 85.1862292770141, 88.5979957099966, None, None, None, 95.3719553650155, None, None, 93.5571993370316, None, 95.6593544870389, 93.1179430370348, None, None, 101.483265516031, None, None, 106.133734715025]"
CCO[C@@H]1OCC[C@H](C)O1,"[87.6372794309966, 89.2004043499738, None, None, None, None, None, None, None, None, 101.187081267994, None, None, 94.0341061770046, None, None, 94.2142012600136, None, 98.7008906099931, None, None, 101.185198740999, None, None]"
CC(C)C[C@@H]1C=CCCC1,"[87.049303497983, None, 86.3301781840151, None, None, None, None, None, None, None, None, None, None, 94.3811186540202, None, None, None, 97.7815899250313, None, None, 107.234385501028, 107.60900837401, 83.9324662950406, None, 97.1591009970334, None, 97.8154754110171, None]"
COC(=O)CCC#N,"[94.8442202959568, 101.297522852, None, 94.1031321670444, 78.6318977720114, None, None, 98.7473262760186, None, None, 93.9606876240116, None, 91.6608671390039, None]"
Cc1ccc(ON)cc1,"[103.09596364599, None, None, None, 72.883287822972, 38.3050318869898, None, None, None, 89.0767850770006, None, None, 110.539475403995, 112.78784015099, 83.6664024789989, None, None, None]"
CCCCCC(C)(C)CC,"[89.2405649260151, None, 86.6376575939879, 86.9074864639844, 83.8841481019842, 86.0747820210179, None, 83.5603534579813, 88.5948581650045, None, None, None, 97.1076452590207, None, 97.3812391830076, None, 95.5401277770189, None, 96.8246387000218, None, None, None, None, None, None, None, 96.9281776850101, None, 99.1106539870287, None, None]"
CC[C@](C)(O)C#N,"[91.9501487880226, None, None, None, None, None, 99.3114568670567, None, None, 98.7987820140313, None, 101.886753803011, None, None, 105.834412922032]"
CCCC[C@](C)(O)C#N,"[89.4413678060432, 86.5636115320322, 90.3456082750074, None, None, None, None, None, 99.7626358380234, None, None, 97.2237344240486, None, 96.0509201030491, None, 98.8508652610425, None, 101.859143407045, None, None, 105.589056903045]"
C=CC1(C)CCC(=O)CC1,"[None, 96.0885706429184, 73.833963958033, None, None, None, None, None, None, None, 107.998063954026, None, 106.721710648003, 100.057565068028, None, None, None, None, None, None, None, None, None, None]"
CCC[C@](C)(O)C#N,"[88.2616508860611, 90.0701318239895, None, None, None, None, None, 100.309196177035, None, None, 95.91098559601, None, 98.9876622230538, None, 101.884871276016, None, None, 105.663102965036]"
C[C@](O)(C#N)C1CC1,"[None, None, None, None, None, None, None, None, 103.069608268021, None, None, 107.752707935039, 106.557930799024, None, None, None, None]"
CCn1cnc(=O)[nH]1,"[None, 63.7147538239706, None, None, None, None, None, None, 101.40294436402, None, None, None, None, 111.87167701102, 79.2286588310029]"
CCc1nc(=O)n(C)[nH]1,"[83.3049572949841, 106.896785658989, None, None, None, None, 70.565897085973, None, None, 100.611028006057, None, None, 89.805323026016, None, 93.4724856220314, None, None, 73.7065796310336]"
CCc1nn(C)c(=O)n1N,"[78.2208793770147, 111.940703000988, None, None, 83.8402224720238, None, None, None, 60.1912907890204, None, 100.70264432004, None, None, 85.9040995730208, None, 93.5848097329975, None, None, 84.5436600609956, None]"
Cn1cnc(=O)n1C,"[61.0315253400036, None, None, None, None, None, 68.0690387749991, None, 91.4318263540115, None, None, 111.946978091008, 92.4527834970021, None, None]"
Cn1[nH]cnc1=O,"[70.1711939250421, None, None, None, None, None, None, 93.4473852620235, None, None, 73.1223687520104, 111.684679329028]"
O[C@@H]1C/C=C\CCCC1,"[None, None, None, None, None, None, None, None, None, 103.873447297024, None, 88.5848180210299, None, 105.586546867015, 106.957654032014, 88.3419720380366, None, 97.0750147910317, None, 93.5358640310141, None, 95.2784565240375, None]"
Cc1nn(C)c(=O)n1N,"[114.063565948015, None, None, 83.9174060790073, None, None, None, None, None, 89.5135313410036, None, None, 93.5898298050205, None, None, 84.6164511049902, None]"
CN(NC(N)=O)C(N)=O,"[80.5012470829645, None, 72.2237758639606, 100.737784824023, None, 80.5972559600075, None, None, 94.9276789930314, None, None, 80.3305646350031, 108.729739447927, None, 104.744429789001, None]"
CCn1[nH]cnc1=O,"[84.7758383909801, 70.669436070997, None, None, None, None, None, None, 100.659346199007, None, None, 91.8773577440281, None, 73.2654408040059, 111.569845181997]"
C=CCCCCCO,"[None, 99.1815625040637, 74.5286164210983, 86.7863772271118, 87.7276407270895, 85.4987287590812, 94.7858619591041, 109.556796310122, None, 105.50685322411, 83.9757644161096, None, 97.5889446621253, None, 93.8345583151161, None, 97.1835738481143, None, 93.1323757441054, None, 103.406580601097]"
C=C[C@H](O)CCC=C(C)C,"[None, None, None, None, 75.4272093090054, 99.1131640229867, None, 98.0991094789787, None, 109.329010543019, None, 107.511116970007, None, 105.621059862, 98.5164029639952, None, 82.2080715630069, None, 106.257353987998, 87.120212015018, None, None, None, None, None]"
C=C=N,"[None, None, None, None, 70.9969957689903]"
Nc1ncncn1,"[116.596819781004, None, None, None, None, None, None, 111.745547702017, None, 105.845080575005, None]"
CC(C)C[C@H](O)C(N)=O,"[85.6719212430006, None, 86.3904190480057, None, None, None, 103.756730623034, None, None, None, None, 94.4790100580228, None, None, None, 97.7822174340297, None, None, 102.823624740035, 114.086783781028, None]"
CCC(=O)n1ccnc1,"[86.3966941379899, 90.1328827239737, None, 86.7085661109872, None, None, None, None, None, 100.945490302998, None, None, 91.4839096010227, None, 118.287956536014, 115.964290708996, 113.893511009016]"
C1CCN(C[C@@H]2CO2)C1,"[None, None, None, 76.1959078339908, None, None, None, None, None, None, 95.8789826370195, None, None, None, 89.1376534500252, None, 87.8010592800112, None, None, 102.649177238012, None, None, None]"
CCNc1ncncn1,"[82.6372877189933, 95.9122406140068, 112.716931634026, None, None, None, None, None, None, None, None, None, None, None, 106.749321044005, 105.507480733037, None]"
CC(C)C(=O)n1ccnc1,"[80.9179130590183, None, 87.4138862270256, None, 85.3305563470064, None, None, None, None, None, None, None, None, 89.2775879570286, None, None, None, 117.779046737051, 115.919110061003, 113.412211606054]"
CCCC(=O)n1ccnc1,"[89.9370999160043, 84.5580927679592, 90.2677971589898, None, 86.5843193289799, None, None, None, None, None, 100.324256392997, None, None, 97.8769712930045, None, 91.9294409910036, None, 118.272896320017, 115.936680312994, 113.911081261007]"
CC1(C)C=CC=C1,"[None, None, None, None, None, None, None, 100.647423528037, None, None, None, None, None, 114.34406247102, 113.531438316039, None, None]"
CC1CCCCCC1,"[86.5278435190155, None, None, None, None, None, None, None, 100.990670951026, None, None, 92.2212326760159, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CC1(C)C,"[93.0683698260173, None, None, None, None, None, None, None, None, None, None, None, None, 107.23375799203, None, None, None, None, None, None, None]"
C[C@@H]1CC1(C)C,"[None, None, None, 95.1052640400111, None, None, 96.6658789230124, None, None, None, 107.533079785005, None, None, None, None, None, None, None]"
COCC(=O)N(C)C,"[85.038764661994, 81.3220288549967, 80.1027788679718, None, 91.7876239570049, 90.826907678005, None, 96.6734090310113, None, None, 87.9240510440217, None, 92.0467851740283, None, None, None, None, None]"
CC(C)NC(=O)NC(C)C,"[84.0366327889916, None, 91.1099142370038, 96.344594315021, None, None, None, None, None, None, None, None, 93.3802417990147, None, None, None, 101.559821614016, None, None, None, None, None, None, None, None]"
CC(C)C[C@](C)(O)C#N,"[85.1812092049911, None, 87.1873554779912, None, None, None, None, None, None, None, None, 92.5280845769903, None, None, None, 98.0652239929929, None, 102.171015380007, None, None, 106.205898250021]"
CC(C)(C)[C@](C)(O)C#N,"[86.2159715459825, None, None, None, None, None, None, None, 99.8435844989974, None, None, None, None, None, None, None, None, 100.643030965012, None, None, 105.082657140003]"
CC(C)CCC(=O)NO,"[87.3825107769978, None, 86.3709662690192, None, 88.6789443710063, None, 79.7269009769934, None, None, None, None, None, None, None, None, 97.8317906450115, None, 90.8645582180169, None, 83.8151221120158, 74.5342640020127]"
CC(C)C[C@H](O)C(=O)NO,"[86.0685069309981, None, 86.9514120939805, None, None, None, None, 82.6623880789656, 74.8869240599784, None, None, None, 94.2035336070049, None, None, None, 98.1405250729811, None, None, 104.004596678014, 85.329928838008, 76.3659627730252]"
CNCC[C@H](N)C(=O)O,"[80.4598314889977, 81.7405773579744, 80.6907548009854, None, None, None, None, None, 89.3384563300176, None, None, 90.020558612972, 86.6790731879903, None, 95.1768000660088, None, None, 98.0903243530009, None, None]"
CN1CCC[C@H](C(N)=O)C1,"[81.544794550005, None, None, None, None, None, 100.775435364035, None, None, None, 91.9382261170171, None, None, 90.9837849280369, None, 98.4718498250364, None, 97.8393207530282, None, None, 111.867284448031, None, 88.7492253790428, None]"
CCn1cnn(CC)c1=O,"[85.497473741013, 77.979915920981, None, None, None, 84.8699647409922, 84.637786410972, None, None, None, 101.155078308968, None, None, 92.2645307970136, None, 116.21905936303, None, None, 101.786979872013, None, None]"
CC(=O)CC(=O)C(C)C,"[86.1551031729934, None, 77.0612427449819, 76.8158867260307, None, 82.3247882369976, 78.6318977720114, None, 95.898435416006, None, None, 90.3506283470304, None, 84.4733790530304, None, None, None, None, None, None]"
C[C@H](O)[C@H](O)CO,"[None, None, None, None, None, 97.0273241069738, 101.047146761026, None, None, None, 103.827011630999, None, 105.831275377004, 93.5421391209983, None, 102.991797152003]"
NC(=O)OC1CCCC1,"[106.374698171023, None, 99.9019428360284, 91.9187733379948, None, None, None, None, None, 112.947227437015, None, 95.543265322011, None, None, None, None, None, None, None, None]"
NNC(=O)CCC(=O)NN,"[81.9765207419851, 84.3993329910033, None, 92.538752229999, None, None, None, None, None, 82.9535522550152, None, 80.9699963060295, 92.371207326994, None, None, None, None, None, None]"
CCC[C@H](N)CO,"[88.7498528880056, 88.7260075459944, None, None, None, 98.6550824530375, 99.9144930160324, None, None, 96.5541823210269, None, 98.0282009620507, None, None, 100.200637120023, None, 93.1028828210372, None, 105.145408040023]"
CC[C@@H]1COC(C)=N1,"[90.9066013209108, None, None, None, None, 108.56282205392, None, None, 100.190596976013, None, None, 98.0539288310214, None, None, 94.3070725919932, None, 94.3422130960114, None, None]"
CN1C[C@@H]2CC[C@H](C1)C2=O,"[82.4609576900105, None, None, None, None, None, None, None, None, None, None, 91.8246469880185, None, None, 91.2649089600049, None, None, 96.9476304639966, None, 96.9501404999903, None, None, 91.2561238339914, None]"
O=C=Nc1ccc(O)cc1,"[None, None, 109.011490989036, None, None, None, None, None, None, None, 112.571349546037, 112.142760899049, None, None, None]"
NCc1ccccc1CO,"[79.3378453970482, 97.5381164330396, None, None, None, None, None, 101.360273752056, 87.8330622390374, None, 101.102367553065, None, 82.6994111100505, None, 110.624189119066, 111.208399998054, 111.12117624706, 110.932923547036, 79.009030681058, None, 106.42050632805]"
CC(C)[C@H](C)C(C#N)C#N,"[86.5247059740234, None, None, None, None, None, None, None, None, None, None, None, 94.1658830669929, None, None, None, None, 100.57714252, None, None, 84.0485554599972]"
O=C1COCO1,"[None, None, None, None, None, None, 86.0390140080369, None, None, None]"
C[C@@H]1OC(C)(C)OC1=O,"[None, None, None, 88.4800240180091, None, None, None, None, None, 102.208665920019, None, None, None, None, None, None, None, None, None]"
CC1(C)OCC(=O)O1,"[88.6067808360101, None, None, None, None, None, None, None, None, None, None, None, None, None, 85.3249087660206, None]"
C=C1C=NC(=O)N(C)C1=O,"[None, None, None, None, None, None, None, None, None, None, 111.822103800038, None, 101.954524775018, 95.4491389720346, None, None]"
O=C1CC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, 90.6292423430046, None, 96.0804130260103, None, None, 106.15381500301, None, None]"
C[C@@H]1CN(C)C(=O)NC1=O,"[None, None, None, 94.7425638379637, None, None, None, None, None, None, 101.473225372021, None, None, None, 91.1444272320237, None, 93.5885747870237, None, None, 119.266243067006]"
CC(=O)CC1CC1,"[85.137283574995, None, None, 91.207178132008, None, None, None, 95.0751436080158, None, None, 87.4126312090288, None, 104.682933907014, None, None, None, None]"
CC1(C)CC(=O)OC(=O)C1,"[87.9071083009931, None, None, None, None, None, None, None, None, None, 101.485148043026, None, None, None, None, None, 92.5136518700267, None, None, None]"
CC(=O)C[C@H](C)O,"[88.085948366041, None, 87.0750313670251, None, None, None, 94.9835272940331, None, None, 94.2085536790279, None, None, 101.49769822303, None, None, 108.048892183041]"
CCCOCCCO,"[90.3757287070027, 88.1104212170148, 87.0662462410116, 88.1499542839864, 88.5766604040148, 89.3296712040041, 97.447755137018, 99.7714209640369, None, None, 97.8631660950393, None, 94.407474032025, None, 94.280717214024, None, 99.5097497110198, None, 92.1929947710516, None, 106.232253628026]"
C=C(C)CC(=C)C,"[None, 99.5913258810279, 85.7422022510372, None, None, None, 110.429661329058, None, 88.7661681220357, None, None, None, None, None, None, None, None, None]"
CCCCOCCCCO,"[88.5095169409346, 88.5082619229735, 87.482912216887, 86.0559567509941, 90.1780633720023, 87.4590668750186, 91.9382261169814, 88.4737489279893, 98.1191897669993, None, None, None, 97.0856824440048, None, 98.0288284710134, None, 94.341585587013, None, 94.1207024190357, None, 96.9532780450181, None, 96.4023251430179, None, 92.4847864559926, None, 105.427159581025]"
C=CC(=O)OOC(C)(C)C,"[None, None, None, None, 41.9822346269799, None, None, None, None, 110.897783043018, None, 110.921628385029, 100.804928287031, None, None, None, None, None, None, None, None]"
O=CN1CCN(C=O)CC1,"[None, 99.524182418019, None, None, None, None, None, None, None, None, 93.3118433180447, 93.4662105320116, None, None, None, None, None, None, None, None]"
CCCC(C)(C)NC(C)=O,"[88.1424241760054, 88.6758068259785, None, 83.7297808880173, None, 95.1943703180001, 97.5148986000269, 87.6385344489935, None, 100.177419287011, None, None, 96.1456739620239, None, 98.4781249150205, None, None, None, None, None, None, None, 107.354867229009, 97.3548838050385, None, None]"
CN1C[C@@H]1c1ccccc1,"[79.9622168520056, None, None, None, None, None, None, None, None, None, None, 94.962819497014, None, None, 104.574374850038, None, None, 111.099840941043, 110.924138421022, 111.281191042013, None, None]"
CCCC[C@H](CC)C(N)=O,"[86.7160962189682, 87.4032185739812, 87.8161194960088, None, None, 89.2562526509755, None, 100.147298855015, None, 100.126591058032, None, None, 94.329035407009, None, 97.051796958019, None, 96.6941168280303, None, None, 96.5516722850332, None, 100.031837199021, None, None, 111.991531230003, None]"
C=CC[C@@H]1C=CC(=O)CC1,"[None, 100.566474866991, None, None, None, None, None, None, None, None, 109.664727858028, None, 106.024548149015, 85.6455658649958, None, None, 106.960791577006, 112.480360741017, 91.0390057200045, None, 98.0614589390024, None]"
CC1CC(=O)OC(=O)C1,"[None, None, None, None, None, None, None, None, None, 100.879601858021, None, None, 95.7013975900398, None, None, None, None]"
CCC[C@](C)(O)C(C)C,"[87.9328361699995, 87.1114268889688, None, None, None, None, 86.2680547929936, None, 100.066977703004, None, None, 95.9724814779974, None, 96.6357584909993, None, 99.8448395170299, None, None, 104.031579565018, 94.5775289710237, None, None, None, None, None, None]"
C=CC(=O)NCC,"[None, 99.1401469100255, None, None, None, 82.7910274240332, 109.414979276016, None, 108.504463717032, None, None, None, None, None, None]"
C=C(C)C(C)(C)C(C)=O,"[None, 98.0633414660333, 82.7615345010007, 74.1847414890391, None, 67.9422819569981, 84.5649953670131, None, 109.129462681023, None, 88.0777907490259, None, None, None, None, None, None, None, None, 94.1621180130381, None, None]"
C=C(C)C(C)(C)C(=O)O,"[None, 98.7291285150288, 82.5023732840129, 71.6320348770278, None, 77.3172664170132, None, 109.196606143997, 109.969697232042, None, 88.6042708000164, None, None, None, None, None, None, None, None, 110.27905916901]"
C=C(OC)C(=O)OCC,"[None, 102.147797546994, 66.9815656780338, 101.30568046898, None, None, 94.0981120949857, None, 115.733367397008, None, 97.4672079160046, None, None, 95.8607848760298, None, 101.501463277021, None, None]"
CC[C@H](C)[C@H](CC)C(N)=O,"[88.1010085819673, None, None, None, None, None, None, 99.8448395170299, None, 97.1691411410081, None, None, 95.8055640840265, None, None, 99.0792785370009, None, None, None, 95.7666585260177, None, 99.6045035700303, None, None, 111.83339896201, None]"
CC[C@](C)(C#N)CC#N,"[None, None, None, None, None, None, None, None, 99.7331429150265, None, None, 98.5057353110221, None, 102.088811701036, None, None, 93.6588557950246, None]"
OC[C@H]1OC=C[C@@H]1O,"[97.0994876420056, None, None, None, None, None, None, None, 105.478615319003, 93.6030074940229, None, None, 113.498807848014, 117.64601482903, None, 108.328761197012]"
CN=C=Nc1ccccc1,"[65.8815424010288, None, None, None, None, None, None, None, None, None, 91.6031363110427, None, None, 111.870421993023, 111.037717550021, 111.702877090018, None, None]"
CC(C)=CC(C)(C)C(=O)O,"[95.670022140012, None, None, 85.3286738200111, 67.6404501280111, None, 77.485438828981, None, 109.209783832999, 87.8104719149874, None, None, None, None, None, 105.845080575005, None, None, None, None, None, None, 109.337168159998]"
C=CNC(=O)CCC(N)=O,"[None, 113.760479101031, 89.1790690440277, None, 90.7955322280128, None, 89.3867745230026, 103.609893517012, None, 110.99190939303, None, 109.412469240022, 96.3351816800091, 91.179567736042, None, 91.4035884490115, None, 113.424134277024, None]"
C/N=N/C1=CCCCC1,"[54.9478255850254, None, None, None, None, None, None, None, None, 79.8831507180269, None, None, 110.292864367011, 77.2978136380267, None, 97.5607067570182, None, 97.239422149009, None, 87.1923755500142, None]"
C[C@]1(C(=O)O)CCCCO1,"[None, None, None, 109.072359361989, None, None, None, None, None, None, 101.574881830014, None, None, None, 98.5214230360182, None, 99.2543535480226, None, 99.1093989690318, None, 94.7011482440326, None]"
C=C(CC)OCC,"[None, 100.695114211988, 80.188120092006, 101.06534452198, None, 89.404344774994, 118.847694563992, None, 87.9962145790178, None, 100.742177387011, None, None, 95.3029293750114, None, 101.437457359004, None, None]"
C=CC(C)(C)C(C)=O,"[None, 86.1237277229657, 67.7032010279597, None, 65.6575216879881, 83.8797555389953, None, 108.673263638034, None, 106.052158545017, None, None, None, None, None, None, 94.4363394460235, None, None]"
C=C[C@H](N)CCC,"[None, None, None, None, 88.1116762350117, 88.5139095039949, 109.439452127026, None, 106.376580698018, None, 99.7199652260241, None, 97.3090756480472, None, 96.3709496930258, None, 100.073252793024, None, None]"
CC1=CC(=O)OC1(C)C,"[109.175270838015, None, None, None, None, None, None, None, None, 88.1894873510292, None, None, 117.26448935703, None, None, None, None, None, None]"
C#C[C@H](O)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 131.380304312025, None, 104.840438666044, 97.0122638910475, None, None, None, None, 97.6008673330239, None, None, None, None, None]"
CC=C=CCC(C)=O,"[None, None, None, None, 71.0760619030047, 84.5191872100217, None, 88.8082112250009, None, None, None, None, 79.4533070530064, None, 94.6860880279993, None, None]"
C#C[C@H](O)CC,"[None, None, None, None, 91.5868210770125, 131.453722865018, None, 105.299147744992, 98.4511420279816, None, 99.6572143260042, None, None]"
C/C=C\OC(C)C,"[100.846971389997, None, 100.721469589992, 62.2758756870008, 86.9369793870169, None, 84.7055573830149, None, None, 109.699240853047, 106.518397732017, 94.2242414040239, None, None, None, None, None, None]"
C=C(C(C)=O)C(=O)OC,"[None, 93.9732378040156, 86.0038735040186, None, None, None, None, 94.349115694994, None, None, 94.0391262490276, None, None, 98.2277488240106, None, None]"
C=C(C)OC(C)(C)C,"[None, 94.2750696329669, 94.736916256978, None, 82.6718007140132, None, None, 106.793874182999, None, 89.5775372589847, None, None, 97.0329716879952, None, None, None, None, None, None, None, None]"
C=C(C)OC(C)C,"[None, 100.929802578001, 100.816223449003, None, 86.9288217699662, None, 115.959270637008, None, 91.3144821709867, None, None, 96.0666078280095, None, None, None, None, None, None]"
C/C=C/OC,"[None, None, 100.53886447099, 62.2445002370087, 86.5265885010008, None, None, None, 108.360764155985, None, None, None]"
C=C(C)OC(=C)C,"[None, None, None, None, None, None, 112.991153067011, None, 88.5088894320076, None, None, None, None, None, None, None]"
C/C=C\OC(C)(C)C,"[104.482131026986, None, 99.4633140449944, 61.0296428130083, 85.6505859370188, None, None, 84.3911753740239, None, None, None, 104.692346542026, 100.172399215023, None, None, None, None, None, None, None, None]"
NC1=CCNN1,"[109.473965121974, None, None, None, None, None, 87.7050504030039, None, 116.943204748985, 80.3324471619983, None, 75.6091869190097, 68.1920305390096]"
NC(=O)CCN1CC1,"[101.418004580053, None, 87.6768124980395, None, 79.6660326040044, None, None, None, 112.318463419033, None, None, None, None, None, 104.802160617034, None, None, None]"
CC1=CCC=C(C)C1,"[101.387884148022, None, None, None, None, None, None, None, 88.4662188200083, None, None, 108.930542328026, 74.2305496459948, None, None, None, None, None, 77.1898820900138, None]"
Cc1n[nH]c(=O)n1N,"[114.342807453023, None, None, None, None, None, None, None, 90.1956336240293, None, None, 95.1309919090175, 84.8254116020333, None]"
CC1=NCC(C)(C)O1,"[None, None, None, None, None, None, None, None, 94.2292614760113, None, None, 87.0907190920211, None, None, None, None, None, None, None]"
CN(CCO)CCCN,"[78.2666875339704, 80.7240127780085, 80.277226369995, 97.0298341430031, 78.3871692620229, 80.7848811509974, 80.4221809490214, 86.9432544770011, 91.8296670600415, None, None, 91.1952554610381, None, 92.0380000480149, None, 105.452259941033, 91.2253758930334, None, 96.5058641280062, None, 90.7622742510255, None, 99.0046049660111, None]"
Cn1cncc1CC(=O)O,"[81.5868376530416, None, None, None, None, None, 80.9317182569834, None, 112.027926752018, None, 94.6446724340325, None, None, 115.337409218009, 115.206259837019, 79.6428147710273, None, None]"
C[C@H](O)OOC(C)(C)C,"[None, None, None, 38.8603773520145, None, 86.9300767879987, None, None, 102.679297670007, None, None, None, 106.827132160058, 101.859770916043, None, None, None, None, None, None, None, None]"
Nc1cncc(N)n1,"[107.828009015028, None, None, None, None, None, None, None, 95.1855851920223, None, 107.199872506008, None, None, None]"
C=CC[C@@H]1CCCCO1,"[None, 101.242929568996, None, None, None, None, None, None, None, 109.338423178031, None, 106.335792613014, 85.968733000036, None, None, 99.0315878530143, None, 97.4703454610324, None, 98.8075671400092, None, 94.7940195760122, None]"
C=CC(=O)NOCCCC,"[None, 97.6843260299915, None, None, None, None, 88.099126054972, 88.5239496479695, 88.740440252958, 110.535082841006, None, 107.958530887019, 87.4609494020138, 95.1134216569905, None, 97.5186636540174, None, 97.0053612919936, None, 100.367554513994, None, None]"
C=CCO[C@@H]1CCCCO1,"[None, 96.8177361010392, 76.7650584970163, None, None, None, None, None, None, None, 110.590303633009, None, 107.765885624042, 82.3517711240364, None, None, 100.711429446018, None, 98.9613068450134, None, 99.3327921730385, None, 96.8585241860433, None]"
C[C@@H]1CNCC(C)(C)N1,"[None, None, None, None, None, 82.1773236219775, None, None, None, 101.846593227005, None, None, None, 91.6953801340238, None, 93.6419130520317, 92.1754245190246, None, None, None, None, None, None, None, 94.89379350701]"
C[C@H]1CNC[C@@H](C)N1C,"[None, None, None, None, None, None, None, 76.8798926440474, None, 99.3735802580426, None, None, None, 91.3772330710423, None, 94.7124434060398, 91.395430832032, None, None, 99.4382136850221, None, None, 91.9306960090361, None, None]"
C[C@H](O)CN1CCCC1=O,"[None, None, None, 99.3491074069617, None, None, None, None, None, None, 100.483016170024, None, None, None, 105.311070416033, 91.8704551450455, None, 91.8447272760391, None, 96.844091479044, None, 94.0253210510268, None]"
CC(C)C(=O)c1ccco1,"[78.6149550290185, None, 83.5892188719798, None, 105.306050343974, None, None, None, None, None, None, None, None, 87.4358490420058, None, None, None, 119.308286170007, 118.601711036007, 117.668605153009]"
CC[C@H](O)c1ccco1,"[91.0885789309864, None, None, None, None, None, None, None, None, 100.37759465804, None, None, None, None, None, 105.05818428903, 118.499427069051, 118.281053937032, 117.871290559996]"
C[C@H](O)c1ccco1,"[None, None, None, None, None, None, None, None, 101.500835768022, None, None, None, 104.308311034032, 118.478719272032, 118.307409315037, 117.876938141018]"
CCCC(=O)c1ccco1,"[89.3064533709914, 82.4264446949906, 86.2285217259864, None, 106.34520524799, None, None, None, None, None, None, None, None, 97.612162495031, None, 89.6365231050141, None, 119.351584291004, 118.59669096402, 117.681155333013]"
CCC[C@H](O)c1ccco1,"[89.334063766993, 89.214837056973, None, None, None, None, None, None, None, None, None, None, None, 97.2463247480272, None, 98.3814885290148, None, None, 104.933309998024, 118.48750439801, 118.259091122016, 117.84368016403]"
CCC[C@H](O)C(C)(C)C,"[87.807334370031, 86.3496309630017, None, None, None, 84.6861046039927, None, None, 100.02430709104, None, None, 95.5520504480245, None, 95.9674614060458, None, None, 102.752088714038, 99.4137408340125, None, None, None, None, None, None, None, None]"
CC(C)(C)C(C#N)C#N,"[89.30080578997, None, None, 76.5598630539993, None, None, None, None, 101.291247762016, None, None, None, None, None, None, None, None, 85.6079153250195]"
NC(=O)CCCN=C(N)N,"[101.895538929024, None, 89.2305247820404, None, 80.2483609559609, 84.9371082040367, None, 100.839441282016, None, 113.55904871204, None, 92.622210927038, None, 96.1318687640231, None, 86.9457645130304, None, 99.2279981700178, None, None, None]"
CC[C@@H]1CNC(=O)NC1=O,"[89.6283654879634, None, None, None, None, None, None, None, None, None, 98.8772206390117, None, None, 96.3728322200211, None, None, 90.1755533360087, None, 107.747687863016, 119.624550706029]"
N#Cc1ccc(N)nc1,"[None, None, None, None, None, 110.542612949094, None, None, None, 112.226847105051, 112.806665421014, 99.696119884013, None, 107.180419727022]"
CCN/C=N/C,"[81.1915069830052, 81.349639251034, 94.9308165380235, None, None, 98.9776220790435, None, None, None, None, 96.1337512910183, 97.0204215080269, None, None, None]"
CC/N=C/N(C)CC,"[77.4584559419778, 80.398963115973, None, 92.2362928919779, None, 82.8763686479604, 81.2423352119839, 100.789868070998, None, None, 84.5995083619973, None, 97.7131914439899, 90.1542180299912, None, None, 89.8429735659923, None, 100.589065191006, None, None]"
CC(C)(C)NC(C)(C)C=O,"[81.5284793160105, None, None, 77.5707800530152, 64.817914646039, 57.6128563079671, None, 74.5894847939803, None, 98.6029992060263, None, None, None, None, None, None, None, None, 96.2278776410303, None, None, None, None, None, None, 85.8269159660016]"
COC[C@H](N)C(=O)O,"[91.9081056850218, 87.6303768320141, None, None, None, None, 113.301770022012, 96.1011208230293, None, None, 94.4099840680544, None, None, 102.802916943016, None, None]"
CCCC(=O)OCCO,"[89.88627168699, 85.1140657419823, 94.6101594389413, None, 101.719836409004, 95.261513781009, 87.6943827499952, 97.4860331859928, 100.426540360024, None, None, 97.9736076790102, None, 92.3504995300106, None, 97.7972776500273, None, None, None, 105.567721597027]"
CCC(=O)[C@H](C)C(C)=O,"[84.3196393480262, 84.1144439050092, None, None, None, None, 85.3518916529882, None, 100.469838481021, None, None, 88.9581858760146, None, None, 100.495566350028, None, None, 94.7162084600303, None, None]"
CN(C)CCOC(N)=O,"[None, None, 79.538648277005, None, 92.0982409120411, 99.9377108490094, 107.475348957062, None, 91.8930454690598, None, None, None, None, None, 89.0221917940671, None, 95.9680889150085, None, 113.210781217063, None]"
C=COCCOCCCC,"[None, 101.055931887004, 67.5444412509681, 85.2916507889976, 86.7876322450016, 85.5621071679568, None, 88.4197831539828, 89.0422720820164, 115.794235769997, None, 108.675773673992, 97.7583720919829, None, 94.7318961849907, None, 93.8383233689995, None, 98.3061874489909, None, 96.8221286639925, None, 99.7758135269901, None, None]"
COc1cc(=O)cc(C)o1,"[61.2655861969833, 105.629217478979, None, None, None, None, None, 107.545629964992, None, None, None, None, None, 117.376813467996, 115.235125251017, 90.1134299450228, None, None]"
CC[C@](C)(O)c1ccco1,"[90.6035144739983, None, None, None, None, None, None, None, None, None, 99.0077425110031, None, None, 97.5556866849952, None, 101.237909497008, None, None, 103.688332141992, 118.008715031006, 118.14864953801, 117.083139255989]"
C#CCCCC(=O)NN,"[None, 126.536562340984, 80.4523013810167, None, 91.7192254759993, None, 83.4712471799923, 82.9748875610327, 131.542201634009, 90.274699758008, None, 99.3302821370092, None, 93.9280571560227, None, 82.1045325780186, 86.1632607900085, None]"
C#CN(CC)CC,"[None, 114.518509972972, 68.9858294240029, 82.3404759619936, None, None, 109.959657088032, 90.9825299100044, None, 99.9138655070339, None, None, None, None, None, None, None]"
C#CN(C)c1ccccc1,"[None, 110.229485957993, 66.0271244889823, None, None, None, None, None, None, None, 112.726344269002, 93.9763753490077, None, None, 110.370047973995, 110.841934742016, 112.149663497996, None, None]"
CC(C)=CCC[C@H](C)CO,"[97.5914546979763, None, None, 99.0686108840278, 72.8343421209886, None, None, None, 96.1343788000167, 87.2381837070055, None, None, None, None, None, 106.067218761015, 83.4938375040066, None, None, None, None, 100.327393938024, None, None, 91.6420418690158, None, 104.342196520018]"
CC1(C)CC(C)(C)C(=O)O1,"[85.7064342380205, None, None, None, 78.6356628260376, None, None, None, None, None, None, None, None, None, None, None, 96.7669078720249, None, None, None, None, None, None, None]"
NC(=O)CNC=O,"[104.707406757988, None, 82.2984328590284, None, 98.783721797998, None, None, None, None, None, None, 96.0120145450046]"
CC1=NC(=O)[C@H](C#N)C=C1,"[97.5952197519668, None, None, None, None, None, None, None, None, None, 90.6436750500039, None, None, None, 109.709280996986, 112.046124513008]"
C=COC(=O)C(=C)C,"[None, 105.704518559039, 76.9815491020048, None, 102.821114704006, None, 104.681051379983, 112.836785853009, None, 111.131843900033, 110.038723222011, None, 88.4593162210257, None, None]"
CC[C@@H]1CC[C@@H]2O[C@@H]2C1,"[89.298295754012, None, None, None, None, None, None, None, None, None, 99.5078671840246, None, None, 97.3122131930392, None, None, 98.4931851310182, None, 96.0346048690189, None, None, None, 97.0342267060277, None]"
C(C[C@@H]1CO1)C[C@@H]1CO1,"[86.8936812660192, None, None, None, None, None, None, None, None, None, 97.8512434240338, None, 95.3455999870464, None, None, 103.020662566037, None, None, None, None, None, None]"
O=C1C[C@H]([C@@H]2CO2)O1,"[None, None, None, None, None, None, None, None, None, 99.5285749810079, None, None, None, 103.835169248014, None]"
CC1=CC=CC1(C)C,"[107.947235725012, None, None, None, None, 67.4923580039926, None, None, 81.3257939090229, None, None, 113.758596574, 113.377071102, 114.325864709995, None, None, None, None, None, None]"
CC1=CC=C(C)C1(C)C,"[107.635991260977, None, None, None, None, None, None, None, None, 80.8871651180246, None, None, 113.599836797044, None, None, None, None, None, None, None, None, None, None]"
CC/C(C)=N/NC(C)=O,"[74.8210356150377, 92.6680190839937, 94.8793607999751, None, 73.2014348859892, None, 90.9762548199846, None, 99.9609286820221, None, None, 82.4000893170215, None, 87.2639115760119, None, None, 95.4265486480203, 97.1816913210121, None, None]"
Cn1ncn(N)c1=O,"[85.9982259229615, None, None, None, 60.5514809550028, None, None, None, 93.920527048006, None, None, 117.679272806017, 85.3782470310287, None]"
O=C(CCO)CCO,"[None, 87.5023649960162, 80.9448959460215, 97.7564895649876, None, None, None, 91.1833327900325, None, 93.786240122024, None, 103.32814197601, None, None, None, None, None]"
OC1Cc2ccccc2C1,"[94.7475839100224, None, None, None, None, None, None, None, None, None, None, 104.475855937037, 93.0815475150197, None, None, None, None, None, None, None, None]"
N#CC1CCCC1,"[None, None, None, None, None, None, None, 86.3289231660183, None, None, None, None, None, None, None, None]"
CC1(C)CCC(=O)CC1,"[86.3609261249375, None, None, None, None, None, None, None, None, 99.3214970110314, None, None, None, None, None, 97.5374889240412, None, 88.7868759190191, None, None, None, None, None]"
CC1(C)CCCC(=O)C1=O,"[73.4781663550039, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6611081970144, None, 96.7349049130343, None, 87.2601465220214, None]"
CCCCCC[C@H](O)CN,"[89.0968653650212, 87.0631086959838, 87.6429270119824, 87.7000303309809, 88.702162204019, None, None, None, 90.5508037179887, 100.006109330015, None, None, 97.0172839629991, None, 96.9237851220212, None, 97.034226705992, None, 97.3279009179996, None, 98.8665529860029, None, None, None, 93.1493184869913, None, 99.1859550670169, None]"
O=C1NCCNC1=O,"[None, None, None, None, None, None, None, None, 108.227104739019, 91.5328553030061, None, None, None, None]"
CCCC1(C)CCCCC1,"[87.911500863982, 85.1655214799594, 82.8713485759731, 84.8599245969819, None, None, None, None, None, None, 100.127218566995, None, None, 95.923535776014, None, 95.3543851129885, None, 98.5258155990071, None, None, None, None, None, None, 97.0768973179913, None, None, None, None, None]"
C[C@@H]1CCCC1(C)C,"[None, None, None, None, None, 84.2945389879825, None, None, 99.2323907330423, None, None, None, 94.9170113400227, None, 94.6973831900421, None, 95.5495404120308, None, None, None, None, None, None, None]"
NC1=CC=NC2=NC=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 92.2350378740168, None, 114.413088460988, 103.318101832, 111.032069969, None]"
CN(N=O)C(=N)N,"[None, None, None, 82.4960981939931, None, 108.311818453948, 100.307941159002, None, None, 100.547022088005, 103.476234100029, None]"
N#CC/C(N)=N/O,"[None, None, 94.9854098210283, None, None, 68.512060129022, None, None, 89.7212368200143, None, 87.4245538800344]"
C#CCC(=O)OC,"[None, 118.093428746006, 80.5156797900351, None, 100.720214571996, 94.4746174950339, None, 84.787133553023, None, None, None, None]"
CCCCCNC(C)(C)C,"[89.2619002320326, 86.4782703079266, 87.7853715550151, 79.3328253249896, 81.5360094239915, 80.0394004589891, 80.5671355280122, None, None, None, None, None, None, None, 96.2423103480296, None, 97.3674339850068, None, 89.3271611680105, None, 93.2283846210057, 100.107765788008, None, None, None, None, None, None, None, None]"
CCN(CC)N(CC)CC,"[81.820898510057, 68.5930087900316, None, None, 55.1467459380226, None, None, None, None, 99.330909646079, None, None, 90.1291176700189, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(CCC#N)C(C)=O,"[83.0194407000272, 94.0384987399935, None, 76.1877502170114, None, None, 93.3156083719995, 89.3993247030423, None, 100.513764111053, None, None, 92.9190226840377, None, 95.8243893540146, None, 94.1451752700452, None, 97.652950580035, None, None]"
CCCC1=NC(C)(C)CO1,"[90.8061998810216, 81.6709238589719, None, None, None, 77.1277586989567, None, None, None, None, 100.786730526006, None, None, 97.9221519409974, None, 90.7804720120152, None, None, None, None, None, None, None, 94.770174234001, None]"
CC1=NC(CO)(CO)CO1,"[108.946857562021, None, None, 78.968242595947, None, None, None, None, None, None, 94.9402291729997, None, None, None, None, None, None, None, None, None, None]"
CC1=NCCCN1,"[97.3071931209806, None, None, None, None, None, None, 94.9370916280077, None, None, 84.1615070799974, None, 98.6419047639994, None, 89.5888324209919, None, 95.8413320970075]"
CC1=NCCCN1C,"[94.987919857022, None, None, None, None, None, 79.4332267649858, None, 94.7889995040249, None, None, 83.2516190300118, None, 98.560328594027, None, 89.2336623270325, None, None, None, None]"
C=CN1CCOC1=O,"[None, 109.693593271955, None, None, None, None, None, None, None, None, 111.258600717998, None, None, None, None]"
CC(=O)N(C)CCC#N,"[89.293275681989, None, 93.1919890989906, 93.8395783869964, 93.1976366800477, 76.4575790869366, None, None, None, None, None, 91.9903093640282, None, None, 96.2096798800406, None, 93.9952006190315, None]"
CC(=O)OCCC(=O)O,"[95.7108102249804, None, 104.140766131027, 93.6858386820278, 85.0343720990051, 95.2382959480319, None, 112.028554261016, 97.2915053960202, None, None, 99.0359804160032, None, 94.3390755510194, None, None]"
C1=C[C@@H]2CCCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.67552432802, 107.312196617046, None, 96.9702207880466, None, 97.5192911630158, None, 97.1565909610398, None, None, None, None, 95.9524011900481, None, 83.1110570140456, None]"
CC(C)[C@@H]1C=CCC1,"[88.1543468470466, None, None, None, None, None, None, None, None, None, None, 95.2351584030398, None, None, None, None, 111.334529307021, 111.976471014041, 83.8282998010182, None, 95.2219807140374, None]"
O=CC1CCCCCC1,"[None, 81.6771989490274, None, None, None, None, None, None, None, 89.0441546090116, 83.2917796060174, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)n1cccc1,"[None, None, 102.52053789298, None, 92.5011016899871, None, None, None, None, None, 101.699756121019, None, None, None, None, 118.785571173042, 117.495412668982, None, None]"
O[C@H]1CCCCCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 104.074250177017, None, 93.9167619940155, None, 92.5349871760085, None, 92.5720102070221, None, 91.8842603430106, None, 92.5161619060204, None, 93.3312960969955, None, None, 103.990791480014]"
COC(=O)n1cccc1,"[None, 102.384368440003, None, 92.8826271619869, None, None, None, None, None, None, None, None, 119.729972218012, 117.524278083016, None, None]"
C#COc1ccccc1,"[None, 97.5343513790134, 68.1769703230119, None, None, None, None, None, None, 124.728708912019, 113.702120764036, 111.423635585045, 112.127700683016, None, None]"
CC1C=CC=CC=C1,"[62.7377223110119, None, None, None, None, None, None, None, 100.28660585302, None, None, None, None, None, None, None, None, None]"
CCC1=C(O)C(=O)C[C@@H]1C,"[71.3201629039592, 106.306299689982, None, 119.855474018016, None, None, None, None, None, None, 100.000461749029, None, None, 79.0228358790231, None, 89.9132545740289, 91.5818010050252, None, None, 100.402695018013, None, None]"
CC(C)OC(C)OC(C)C,"[None, None, None, 88.6971421320316, 88.7310276180174, None, None, None, None, None, None, None, None, None, None, None, 93.4003220870353, 101.259872312024, None, None, None, None, None, None, None, None, None]"
C=C(C)c1ccc(O)cc1,"[None, 93.2773303229891, 111.455638544, None, None, None, 113.105987213971, None, None, None, 109.521655805996, None, 88.0953610010172, None, None, 109.728733776009, 111.626948500996, 86.1613782630133, None, None]"
CC(C)[C@H](NC=O)C(=O)O,"[87.622219214999, None, None, None, 98.5189130000245, None, None, None, 109.822232616951, None, None, None, 94.8109623189694, None, None, None, None, 111.650793842971, 93.8590311660186, 110.38824573502]"
CCOC(=O)[C@H](C)NC=O,"[88.3902902309146, None, 100.319236320902, None, None, None, None, 99.6622343979202, None, 101.637005220928, None, None, 94.0466563569016, None, None, 101.739916696882, None, None, 108.934934890908, 94.640279870901]"
CCCC1CCC(C)CC1,"[88.2861237370349, 87.0486759889846, 86.48140785299, None, None, None, 88.7492253790072, None, None, None, 100.132238639018, None, None, 96.268038217036, None, 97.1296080740366, None, 95.3380698790297, None, None, None, None, 95.5489129030324, 100.373202095016, None, None, None, None, None, None]"
CCCCCC1=CCCC1,"[89.265665285916, 87.4339665149749, 88.1336390499919, 74.4608454489841, 103.835796757013, None, None, None, None, None, None, None, None, 97.0536794850142, None, 97.2369121130153, None, 97.546274050019, None, 84.7225001260078, None, 112.768387372003, 83.8565377060183, None, 95.1799376110009, None, 85.0393921710281, None]"
CCC[C@@H]1CCCC[C@@H]1C,"[88.3338144209859, 85.9191597889828, None, None, None, None, None, None, None, None, 100.422147797035, None, None, 96.1701468130334, None, 96.0038569280252, None, None, 97.5236837260404, None, 97.1471783260279, None, 96.8026758850416, None, 97.5136435820301, None, None, 98.7115582630375, None, None]"
CCC[C@@H]1CCC[C@H](C)C1,"[88.3294218579613, 87.1082893439768, None, None, None, None, None, None, None, None, None, None, None, 96.3107088289996, None, 97.1591009969978, None, None, 97.4747380240213, None, 97.2431872029995, None, 97.774687326013, None, None, 100.432815450008, None, None, 97.5161536180237, None]"
CC(C)C1=CCCCC1,"[75.233936536994, None, 95.9247907940108, None, None, None, None, None, None, None, None, None, 84.2575159570403, None, None, None, 106.802659309013, 82.8864087920064, None, 97.203654136028, None, 97.6240851659296, None, 84.4018430269256, None]"
CCC[C@H](CO)NC(C)=O,"[88.4455110229536, 87.9196584809614, None, None, 97.7659021999995, None, 98.6224519850128, 89.898821866994, None, 99.1790524679987, None, None, 96.037742414011, None, 97.5199186720142, None, None, 91.3590353100169, None, 103.731002753992, 106.461921922017, 97.4483826460165, None, None]"
CC[C@H](CO)NC(C)=O,"[89.7143342209604, None, None, 97.7125639349915, None, 98.6350021649811, 89.8643088720098, None, 99.4099757799864, None, None, 97.2996630129996, None, None, 91.349622675005, None, 103.680802034011, 106.617544154016, 97.3573938409965, None, None]"
CC(=O)N[C@H](C)[C@H](C)O,"[90.1918685700032, None, 98.4881650589595, None, None, None, None, None, 97.3743365839894, None, None, 107.691212053016, None, 101.977115098997, None, None, None, 100.312961230989, None, None, 104.701131668004]"
CC(=O)NC[C@H](C)O,"[90.885266015036, None, 98.0300834890103, 100.589692700004, None, None, None, 97.4458726100228, None, None, 107.052407891024, 93.0683698260173, None, None, 100.779827927023, None, None, 104.923269854013]"
CC(=O)N[C@H](CO)C(C)C,"[90.695130787981, None, 99.7657733829798, None, None, 97.8104553389941, None, 88.1995274950039, None, 98.8690630220322, None, None, 107.331649396032, None, 96.471351133022, None, 104.812828270007, 95.9636963520196, None, None, None, None, None, None]"
N#CC1CCOCC1,"[None, None, None, None, None, None, None, None, 82.4515450550342, None, None, None, None, None, None, None, None]"
CC1(C)CC(C)(C)C1=O,"[77.723264739987, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.326766429026, None, None, None, None, None, None, None]"
CCc1cc(O)cc(O)c1,"[79.184105692044, 100.828146120008, None, None, 112.967935233999, None, None, None, None, None, 100.046269906021, None, None, 87.1227220510473, None, 112.40066709804, 88.3758575240224, 113.732241195995, None, None]"
NCCC[C@H](N)CC(=O)O,"[89.1564787200134, 81.9143973509993, 90.1510804849991, None, None, None, 96.7938907590281, None, 113.231489014011, 99.2656487100297, None, 91.6727898100095, None, 94.6271021820056, None, 96.1117884760024, None, None, 105.022416276013, None, 93.6299903810261, None, None]"
C[C@H]1CC=CC[C@H]1C,"[None, None, None, None, None, None, None, None, 99.3246345559878, None, None, None, 83.7398210319919, None, 107.769650677997, 107.763375588013, 83.7304083970157, None, None, 99.2913765790004, None, None]"
C#C[C@](C)(O)[C@](C)(O)C#C,"[None, None, None, None, None, None, None, None, None, None, 102.155327655046, None, None, 110.726473086022, 102.154072637049, None, None, 110.764123626034, 131.341398754017]"
CC(C)=C/C=C/C=O,"[None, None, None, 118.198222749027, None, 100.057565068028, None, None, None, None, None, None, None, None, 105.59470448403, 111.955135708023, None]"
C[C@@H]1O[C@H](O)C[C@H](N)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.442477430991, None, None, None, None, 103.44925121299, 99.711807609009, None, None, 99.9841465150348, None, None, 107.315961671001]"
CC(=O)CCCCN(C)C,"[83.4254390230366, None, 83.0144206279329, 82.9002139900072, 86.9777674719853, 79.5373932590438, 78.2641774980124, 77.3542894480268, None, 92.7263774210247, None, None, 89.0705099870164, None, 97.8230055190337, None, 96.4657035520363, None, 88.5546975890346, None, 89.7143342210317, None, None, None, None, None]"
C[C@@H]1CC12C=CC=C2,"[None, None, None, None, None, None, None, None, None, 97.333548499021, None, None, None, 107.487271628032, None, None, None, None, None]"
CCCCCCOO,"[89.2982957539763, 87.7533685959889, 87.7979217350191, 88.6456863939832, 87.1177019789887, 70.0500846879912, 44.1258053710254, 100.159849035019, None, None, 97.1383932000144, None, 97.4383425020418, None, 97.1754162310279, None, 96.9068423790283, None, 94.9866648390252, None, 82.6843508940172]"
C=CC(=O)CCCCC,"[None, 95.0651034640055, None, None, 82.4352298210041, 88.0539454069791, 87.5494281710044, 88.8245264589954, 108.380844444023, None, None, 89.0077590870322, None, 97.8286531000195, None, 97.2733076350304, None, 96.6803116300295, None, 100.111530842034, None, None]"
C=C[C@@H]1OC[C@H](CO)O1,"[None, None, None, None, None, None, 97.0994876420056, None, None, 109.542363603015, None, 108.419122493033, None, 93.5879472780253, None, None, 93.426049956006, None, 104.433812834036]"
CCOC1=CC(=O)C1(C)C,"[None, 70.5194614199832, 112.407569696987, None, None, None, None, 81.0622401290106, None, None, 101.776939728039, None, None, 96.6420335810191, None, None, None, None, None, None, None, None]"
NC1(CO)CCCCC1,"[90.1052723280078, 81.9081222610151, 98.3632907679894, None, None, None, None, None, None, 99.9339457950189, None, 92.3178690620217, None, 104.719329429029, None, None, None, None, 97.3253908820416, None, None, None, None, None]"
CC/C=C/C=C/C=O,"[68.9469238659942, 101.336428410009, None, 118.200105275987, None, 99.6427816190406, None, 100.627343240016, None, None, 75.8564254650275, None, None, 108.928659801031, 107.874444681017, 111.967685888027, 89.2995507720445]"
CCCn1ccnn1,"[90.7917671739867, 84.6829670589649, None, None, None, None, None, None, 100.913487344007, None, None, 97.6134175130278, None, 92.9798910570267, None, 119.831001167007, 117.90831359101]"
C=CCn1ccnn1,"[None, 94.7708017429638, None, None, None, None, None, None, 109.945224381033, None, 107.898917532027, 81.2624155000402, None, 120.101457546037, 117.876310632019]"
O=C(O)Cn1ccnn1,"[None, 112.135858299995, 86.461327565005, None, None, None, None, None, None, 114.007090138015, 85.8382111280088, None, 120.363756308017, 118.228970689985]"
O=C(O)C1=CCC=CC1,"[None, 110.442839017989, 107.320981743024, None, None, None, None, None, None, 112.584527235039, 109.243041810022, 72.7879064550345, None, 109.124442609036, 108.817590708026, 76.9558212330341, None]"
C=CC(C)(C)CC(C)C,"[None, 93.9412348450251, 70.2502600589852, None, 69.2431081139954, 84.528599844998, 85.0142918110201, None, 108.571607180005, None, 105.555171417023, None, None, None, None, None, None, 95.9536562080093, None, 92.7772056500034, None, None, None, None, None, None]"
CCCCn1ccnc1,"[89.7777126300144, 88.7228700010024, 83.742958576984, 84.0830684549814, None, None, None, None, None, 98.5157754550325, None, None, 97.5079960010086, None, 97.5218011990095, None, 92.7577528710168, None, 118.687679769004, 115.382589866038, 114.993534286021]"
Cc1c(O)nc[nH]c1=O,"[110.830639580044, None, 117.974202036022, None, None, None, None, None, None, 87.0926016190164, None, None, 91.4707319120203, 107.519274587058, None]"
CC(C)N1CCNCC1,"[80.3016992210403, None, 77.0373974030065, None, None, None, None, None, None, None, None, None, 91.338955022032, None, None, None, 90.2709347040175, None, 91.5165400690116, None, 95.4365887920307, None, None, None, None]"
Nc1cncc(N)c1,"[106.477609647013, None, None, None, None, None, None, None, 92.6623715030079, None, 106.507730079008, None, None, None, 112.268262699017]"
CN1CCCNCC1,"[78.6720583479813, None, None, None, None, None, None, None, 89.2060519310309, None, None, 88.0501803530243, None, 97.9328195940062, None, 87.0097704310115, None, 92.2890036480232, 88.2779661200199, None, 87.0725213310314, None]"
CN1CCCNCCC1,"[None, None, None, None, None, None, None, None, None, 87.7025403670102, None, None, 91.7468358720009, None, 95.1636223770064, None, 87.7571336500151, None, 94.7519764730113, None, None, None, None, None, None]"
COc1cncnc1OC,"[65.9430382830163, 101.87922369503, None, None, None, None, None, 104.757607478039, 73.5973930650239, None, 97.1358831640564, None, None, 105.353741028032, 107.811693781033, None, None, None]"
C[C@H](O)c1ccc(=O)[nH]c1,"[None, None, None, None, None, None, None, None, None, None, 101.317603140021, None, None, None, 106.003212842998, 109.107499866008, 114.207265509009, 95.8727075469996, 111.513369371997]"
NN1CCOCC1,"[62.8613415840208, None, None, None, None, None, None, 77.7270297939775, None, 89.229897273042, None, 92.1245962900459, None, None, None, None, None]"
NCCn1nccn1,"[None, 76.6533618949773, None, None, None, None, None, None, 98.5490334320198, None, 91.8635525459916, None, 92.2375479100104, None, 117.870663050998, None]"
N#C/C(N=O)=C(/C#N)NO,"[None, None, 43.7781653849757, None, None, None, None, None, 31.7312476030006, 61.3208069889866, 76.6464592959591]"
O=C(O)Cn1nccn1,"[None, None, 85.2245073259531, None, None, None, None, None, None, 114.131964428985, 90.961194603987, None, 118.077113512012, None]"
NCCn1ccnn1,"[87.6052764720061, 77.6849866909766, None, None, None, None, None, None, 97.5450190320222, None, 89.8291683679915, None, 93.0489170469951, None, 120.165463464018, 117.888233303025]"
CC1(C)CC=NN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.497432300958, 87.4151412450224]"
N#CCCn1nccn1,"[None, None, 76.2266557749845, None, None, None, None, None, None, 93.9613151330457, None, 93.5647294450482, None, 118.218930546046, None]"
N#CCCn1ccnn1,"[None, None, 77.3091087999982, None, None, None, None, None, None, 94.1188198920048, None, 95.2502186190018, None, 120.730849073018, 118.340039783026]"
NCCCn1ccnn1,"[89.6032651279911, 84.8398443089969, 87.2425762699587, None, None, None, None, None, None, 98.5791538640151, None, 91.0741462239871, None, 99.2844739800179, None, 94.4871676750022, None, 120.249549669984, 117.749553814018]"
O=C(O)C1=CCCCCC1,"[None, None, 104.257482804982, None, None, None, None, None, None, None, 111.771903080022, 105.907203966026, 81.4895737580018, None, 97.0612095930309, None, 97.2896228690249, None, 97.0292066340047, None, 87.1013867450299, None]"
O=C1CCCC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 87.5092675950345, None, 97.3034280670257, None, None, None]"
O=C1C=CC(O)C=C1,"[None, None, None, None, 63.7480118009937, None, None, None, None, None, 58.2717407580157, 104.957782849033, None, None]"
CC(=O)COC(C)C,"[84.8254116019976, None, 78.7379467929934, 79.0880968150011, 85.342479018012, 85.9166497530248, None, 94.0215559970363, None, None, 80.712717616037, None, 93.2879979760335, None, None, None, None, None, None]"
CCOC(=O)[C@H](C)OC,"[90.2816023569906, None, 98.7787017260107, None, None, None, None, 86.5303535549735, 101.512758438992, None, None, 96.1488115070159, None, None, 101.750584349998, None, None, 96.1506940340112, None, None]"
CO[C@H](C)C(=O)O,"[85.479903488986, None, None, None, None, 108.74542717303, 96.3483593690115, None, None, None, 101.278697582012, None, None, None]"
CC(C)=C[C@H](C)O,"[97.1189404210278, None, None, None, None, None, 87.5682534410639, None, None, None, None, None, 107.737020210079, None, 101.542251362096, None, None, 103.613658571074]"
C#C[C@](C)(O)C(C)=O,"[None, None, None, None, None, 88.0777907489902, None, 131.526513909013, 101.758741967013, None, None, 105.990035153995, 94.7331512030232, None, None]"
Nc1cccc2[nH]cnc12,"[109.967814705011, None, None, None, None, None, None, None, None, None, None, 91.6897325530024, None, 112.511736191009, 110.826874526018, 113.289219842008, 91.9652090040203, 114.449483983004]"
Nc1cccc2n[nH]nc12,"[109.491535374001, None, None, None, None, None, None, None, None, None, None, 89.3679492530145, None, 112.492910920985, 110.516885080016, 114.076116128019, 93.4963309640069]"
NNC(=O)Cc1cn[nH]n1,"[82.8688385400151, 84.0567130770123, None, 81.4149001869763, None, None, None, None, None, None, 86.5134108120162, None, 81.4211752769961, 86.5083907399932, None, 118.441696241019, 110.522532661002]"
O=C(O)CCn1ccnn1,"[None, 113.283572260987, 96.2768233430138, 82.0970024699663, None, None, None, None, None, None, 113.102849669015, 95.5576980290102, None, 94.76264412602, None, 120.507455869011, 117.959141819989]"
NCCCn1nccn1,"[89.1972668050174, None, 86.0841946559585, None, None, None, None, None, None, 100.536981943995, None, 91.9670915310155, None, 99.4269185230149, None, 93.1838314820112, None, 118.003067449985, None]"
CN1C=CN(C)C1,"[54.8549542530459, None, None, None, None, None, None, 90.3161153519748, None, None, 100.092705572046, None, None, None, None, 81.3201463280372, None]"
NC/C=C/c1ccccc1,"[68.7793789629891, 92.4847864559926, None, 114.854854796979, None, None, None, None, None, None, 99.9421034119983, None, 71.7638117670162, None, 106.138127278014, 102.646039692984, 111.155689242009, 110.982496757982, 111.355237104004, None, None]"
O=C1CCCC(O)=C1O,"[None, None, None, None, None, 117.145890156009, None, 118.276033865009, None, 91.3458576210145, None, 97.419517232018, None, 81.8522739600134, None, 78.156873458998, 83.0972518160091]"
CC(=O)OCCCN(C)C,"[94.7488389279836, None, 101.788862398901, 94.9935674380077, 88.4580612029576, 81.5378919510224, 79.8323224889769, 79.391811171019, None, 97.2638950000186, None, None, 97.2620124729876, None, 98.4963226760102, None, 91.2178457850167, None, 91.6771823729984, None, None, None, None, None]"
C#C[C@](C)(O)CCC,"[None, None, None, None, None, 89.5919699659839, 88.2880062640302, 131.337006191028, 101.589314537013, None, None, 105.81056758002, 98.7793292350091, None, 96.1042583680214, None, 100.087057991025, None, None]"
O=C=NC(=O)c1ccco1,"[None, None, 96.4688410970284, None, 109.153308022963, None, None, None, None, None, 119.519756703008, 119.003316796028, 117.968554455001]"
N[C@@H]1CCCC/C1=N/O,"[None, None, None, None, None, None, None, 60.0469637189925, None, 102.646667202019, None, None, 98.1631153969954, None, 97.1816913210121, None, 97.8041802490099, None, 83.9901971230018, None, 81.2479827930053]"
CC1CC(=O)CC(=O)C1,"[88.8308015490152, None, None, None, None, None, None, None, None, 101.805805142037, None, None, 95.5765232990341, None, None, 88.7015346950206, None, None, None]"
NNC(=O)OCCO,"[81.99095344902, 88.2233728369437, None, 102.813584595989, 96.5265719249896, None, 98.0551838490182, 86.6596204090038, None, 82.2607823190165, 97.9491348280006, None, 95.6336266179969, None, 106.269276659004]"
c1cn2ccnc2nn1,"[None, None, None, None, None, None, None, None, None, None, 112.262615118032, 111.155689242044, 119.909439792023, 114.682289822022]"
CC1=CC[C@H](C(=O)O)CC1,"[100.870816731972, None, None, None, None, None, 111.168866930975, None, None, None, 88.6243510880014, None, None, 108.483755920013, 84.757013120992, None, None, 111.088545779, 98.114169695012, None, 84.883769938993, None]"
CCOC1CCC(N)CC1,"[86.5611014960385, 85.7422022510015, 86.0628593500123, None, None, None, 87.7081879480316, None, None, None, 101.202768993026, None, None, 93.0338568310331, None, 93.3789867810535, None, None, None, None, 89.5907149480228, 99.4118583070173, None, None, None, None, None]"
CO[C@@H]1CCCC[C@@H]1N,"[84.8360792549707, None, None, None, None, None, None, None, None, 94.2292614760113, None, None, None, 98.694615520009, None, 97.8625385860053, None, 97.5280762890293, None, 99.4294285590086, None, None, 100.365044478036, None]"
CCO[C@@H]1CCCC[C@@H]1N,"[86.3006852610183, 86.0772920569759, None, None, None, None, None, None, None, None, 101.329525811027, None, None, 93.215206932039, None, None, 98.621196967016, None, 97.8267705730242, None, 97.5406264690333, None, 99.4934344770253, None, None, 100.309196177035, None]"
CO[C@@H]1CCC[C@H](N)C1,"[84.4489062019852, None, None, None, None, None, None, None, None, 94.5574486830031, None, None, None, 98.6142943679977, None, 97.1314906009961, None, 98.1072670959938, None, None, 99.4080932529911, None, 99.0504131230024, None]"
O=Cc1cn[nH]n1,"[None, 104.506603877995, None, None, None, None, None, 91.5272077220204, 119.290715918015, None]"
O=C1CC[C@H](C(=O)O)O1,"[None, None, None, None, None, None, 109.713046050977, None, None, 93.3300410789987, None, 96.6959993550256, None, None, None]"
O=c1[nH][nH]c2c1CCC2,"[None, None, None, None, None, None, None, None, None, None, 82.3235332190364, 72.7100953390169, 88.4568061850321, None, 95.6976325360136, None, 85.9492802210137, None]"
CC1=NNC(=O)[C@@H]1C,"[106.225351029008, None, None, None, None, None, None, None, 85.7503598680166, None, None, 100.068860229999, None, 101.273050001027, None, None]"
O=c1[nH][nH]c2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 81.1275010650242, 72.5594931790404, 87.2256335270372, None, 97.7069163540415, None, 97.8481058790417, None, 87.1685302080387, None]"
CC(C)OCOC(C)(C)C,"[85.649330919022, None, 84.9873089240169, 87.9849194170464, 87.3749806690168, 83.8433600169445, 84.9383632220335, None, None, None, None, None, 93.329413570036, None, None, None, 92.9667133680243, None, 100.138513729037, None, None, None, None, None, None, None, None]"
O=C1OC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 101.185198741034, None, None, None, None, 105.238906881037, None, None, None, None]"
O=C1O[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 93.6042625120198, None, 93.7297643120239, None, 96.0364873960142, None, 93.1361407980246, None, None]"
CCOCC1(CO)COC1,"[89.1119255809832, 88.0363751549878, 87.2544989409643, 89.9615727670139, 90.8858935239987, 96.5033540919769, None, None, None, None, 101.487030570021, None, None, 95.2458260560129, None, 93.7197241680136, None, 92.1522066860119, None, 103.998949097029, None, None, None, None]"
CC(C)=C1OCCO1,"[None, None, None, None, None, None, None, None, 85.9819106890027, None, None, None, None, None, None, None, None, None]"
O=COC1CCCCC1,"[None, 101.859770916043, 97.0944675700183, None, None, None, None, None, None, 97.6259676930318, 98.838942590037, None, None, None, None, 97.7608821280479, None, None, None, None, None]"
CCCC1(C)OCCO1,"[88.7511079060024, 89.4432503330027, 85.3399689820183, 86.8980738289725, None, None, None, None, None, 100.758492621042, None, None, 96.5968529330262, None, 98.4718498250007, None, 102.008490549025, None, None, None, None, None, None]"
C=C[C@H](O)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 110.255841336033, None, 107.415735602034, None, 104.349099119036, 96.2655281810066, None, None, None, None, 97.5293313070261, None, None, None, None, None]"
CC1(O)OCCO1,"[92.3931701420099, 103.00560235004, None, None, None, None, None, 103.517649694031, None, None, 108.484383429047, None, None, None, None]"
NC(N)=NCc1ccco1,"[None, None, None, 67.4459223380028, 98.6632400700169, None, None, None, None, None, None, None, None, None, 75.2226413750225, None, 118.498172051019, None, 117.723198436049]"
CC12OCC(CO1)O2,"[106.947613888003, None, None, None, None, None, None, None, None, 103.678291998018, None, None, None, None, 109.349090831004, None, None]"
O=CC(=O)C1CCCCC1,"[None, 71.4199368350283, None, None, None, None, None, None, None, None, 84.4639664180185, 84.6785744960117, None, None, None, None, 97.6648732510049, None, None, None, None, None]"
O=C1CC(=O)OCO1,"[None, None, None, None, None, None, None, None, 93.0966077310174, None, 95.3888981080084, None]"
N#C[C@H](O)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 105.223219156005, 97.4584227899911, None, None, None, None, 98.1518202350239, None, None, None, None, None]"
COC/C=C(\C)C=O,"[84.9032227180152, None, 97.705661336009, None, None, 95.9944442929777, None, 95.7748161429971, None, None, None, None, None, 88.9606959120083, None, None, 90.360668491005]"
CC(C)CCC(=O)C1CC1,"[87.2814818280032, None, 85.6643911350196, 82.8964489360167, 83.7410760500244, None, 95.1184417290135, None, None, None, None, None, None, 95.0839287340293, None, None, None, 97.7451944030518, None, 89.0541947530576, None, 104.000204115025, None, None, None, None]"
CC1(C)OC(=O)[C@@H]1C(=O)O,"[92.5111418339974, None, None, None, None, None, None, None, 111.157571769004, None, None, None, None, None, None, None, None, 112.938442311002]"
CCCCC1OCCO1,"[89.3177485329986, 87.244458796954, 90.5106431419831, 86.529726045975, None, None, None, None, None, 100.086430482026, None, None, 97.1396482180112, None, 96.5102566909951, None, 99.3993081270133, None, 92.2576281980311, None, None, None, None]"
CC1OC(C)(C)C(C)(C)O1,"[87.2074357659761, None, None, None, None, None, None, None, None, None, 102.167250326016, None, None, 91.387273215017, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)C(CO)C(=O)O,"[None, None, 84.0303576990075, 81.727399668972, 94.8655556019743, None, None, None, None, 91.6702797739802, None, None, 115.899029773018, None]"
NCCCC1CCCCC1,"[86.5209409200329, 80.0237127339931, 87.2802268099707, 86.2247566719959, None, None, None, None, None, None, 98.1254648570192, None, 89.600127582999, None, 96.466331060999, None, 96.1067684040151, None, 95.2684163799915, None, None, None, None, 97.3555113140013, None, None, None, None, None]"
O=CC#CC1CCCCC1,"[None, 115.255833048037, None, 125.501172490994, None, None, None, None, None, None, 86.6276174500132, 82.026721462001, None, None, None, None, 97.7194665340098, None, None, None, None, None]"
CC(C)=CC1(C)OCCO1,"[None, None, None, 94.3033075380383, 73.6977945049844, None, None, None, None, None, 87.8656927069907, None, None, None, None, None, 107.673014291991, 102.509242731009, None, None, None, None, None, None]"
C=C1OCCO1,"[None, None, None, None, None, None, 115.905932372, None, None, None, None, None]"
C1COC2OCCOC2O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.7390481299804, None, None, None, None, None]"
C1COOC1,"[None, None, None, None, None, None, None, 94.1426652340159, None, None, None]"
C=C(C)CC1(C)OCCO1,"[None, 99.1909751389686, 98.266026873021, 73.2943062180044, 86.90748646402, None, None, None, None, None, 110.414601113025, None, 88.4499035860138, None, None, 88.5151645220274, None, 102.009118058023, None, None, None, None, None, None]"
NC(N)=NCCCO,"[99.990421605019, None, None, 85.3123585860167, 81.7317922319966, 90.5037405430362, 98.6224519850128, 96.8346788440321, None, None, None, 86.8685809060113, None, 99.2028978100098, None, 91.5755259150411, None, 105.905948948029]"
CCC1(CC)OC[C@H](C)O1,"[None, 84.9634635820058, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.4373451180132, None, None, 101.742426733019, None, None]"
C=C1COCO1,"[None, None, None, None, None, None, 113.422251749993, None, None, None, 93.3275310430051, None]"
CCC1(CC)OCCO1,"[90.9078563389789, 85.1015155619783, None, None, None, None, None, None, None, 99.8523696250109, None, None, 97.7884925240138, None, None, None, None, None, None, 92.8870197250115, None, None, None]"
CC(C)=NN=C(N)N,"[96.5309644879785, None, None, 65.7585506369827, None, 108.200749361014, None, 85.0607274770099, None, None, None, None, None, None, None, None, None]"
c1ccc(C2CNC2)cc1,"[None, None, None, 102.868177878994, None, None, None, None, None, None, None, 111.298761294004, 110.837542178991, 109.834782796991, 86.9043489189923, None, None, 92.8292888970145, None, None, None, None]"
O=C(O)NC1CCCCC1,"[None, 112.014121553981, 105.581526794992, None, None, None, None, None, None, None, 111.001322028006, 108.788725293992, 92.8556442750193, None, None, None, None, 96.7436900390122, None, None, None, None, None]"
C=C(CO)CCC,"[None, 94.2556168540161, 82.7163538530077, 98.7586214379901, 75.6010293019946, 89.2173470930024, 110.171755130031, None, 81.0063918280089, None, 102.792249290008, 85.8087182050119, None, 96.724864769024, None, 99.1759149230423, None, None]"
N=C(N)N(N)N,"[None, None, 75.7039407779845, 48.8001199119949, None, 99.3917780189966, 108.672636129, None, 82.9089991160207, None, None, None]"
CCC(O)(CC)C1CC1,"[None, 81.5567172209749, 96.739924984986, None, None, 92.457176059991, None, None, None, None, None, None, None, None, 105.444729833017, None, None, None, None, None, 103.912352855033, None, None, None, None]"
NC(N)=NN=C1CCCC1,"[108.186944163013, None, None, 65.9329981389703, None, None, None, None, None, None, None, None, None, None, 82.5726542920138, None, 96.7618878000019, None, None, None, None, None]"
O/C=C/c1ccccc1,"[110.097709068004, None, 115.848201544003, None, None, None, None, None, None, 77.2589080800179, 106.862272664005, 104.559942143003, 109.803407347034, 110.866407593025, 111.466306197009, None, None]"
N#CCn1ccnn1,"[None, None, None, None, None, None, None, None, 85.2069370740331, None, 121.030798375009, 118.556530388014]"
C[C@H](O)CC#N,"[None, None, None, None, None, 101.241047042036, None, None, None, 104.571237305011, 93.6645033760104, None]"
CC1=CC(=O)C(=O)C=C1C,"[101.892401383997, None, None, None, None, None, None, None, None, None, 82.784124825015, None, None, 111.905562497006, None, None, None, None]"
C=C(CO)C(=O)O,"[None, 101.051539324015, 83.060856293994, 105.191216196979, None, None, 111.021402316027, None, 74.8009553270171, None, 107.720077467015, 114.809674149022]"
CC1=CC(=O)C(=O)C(C)=C1,"[103.096591155024, None, None, None, None, None, None, 106.368423080967, None, None, 83.1587476979965, None, None, 112.501696046999, 81.973383196993, None, None, 109.288849967013]"
C=CN1CCCCC1=O,"[None, 109.344698268015, None, None, None, None, None, None, None, 110.057548492034, None, 110.354987758033, 91.9677190400139, None, 97.7659022000352, None, 98.1060120780326, None, 91.7273830930144, None]"
N[C@H](CO)C(=O)NO,"[None, None, 97.1798087939812, None, None, 80.8746149379849, 75.1736956730034, 101.579901902001, None, None, 93.9123694309909, None, 108.73915208301, 85.3675793780199, 76.4224385829896]"
COCC(=O)CC(=O)OC,"[84.5813106010432, 79.3955762250095, 83.0244607719789, None, 79.4551895800016, 86.6746806250371, None, 100.986278388002, 95.9229082670156, 95.9178881950283, None, None, 82.9152742060405, None, 93.4461302440623, None, 98.3407004440464, None, None]"
C=C1CC1(C)C,"[None, None, None, 85.164266462016, None, None, 106.296887055005, None, 97.2632674910023, None, None, None, None, None, None, None]"
O=C1COC(=O)C1=O,"[None, None, None, None, None, None, None, None, 83.2171060349919, None]"
O=C1CCOC1=O,"[None, None, None, None, None, None, None, 88.3990753569995, None, None, None]"
CC(=O)C(=O)C(=O)O,"[None, None, None, None, None, None, 94.6245921460119, 92.7665379970303, None, None, None]"
CC1(C)O[C@@H]1C(=O)O,"[95.3606602030083, None, None, None, None, None, 110.028055569002, None, None, None, None, None, None, None, None, 112.199236709013]"
C[C@@H]1CNc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.3804994330185, None, 85.7704401560372, 112.046124513008, 110.737768248029, 111.817711237014, 110.552653093033]"
NNC(=O)NC(=O)NN,"[79.6359121720447, 83.8333198730055, None, None, None, None, None, None, 94.2480867460351, None, 90.0117734870298, None, None, None, None]"
C1CC[C@@H]2NCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 98.1480551810335, None, 97.2099292260121, None, 97.7018962820185, None, None, 90.766039305016, 88.7711881940231, None, 96.3408292610305, None, None, 97.2450697300304, None]"
C=C=C[C@H](O)CC,"[None, None, None, None, None, 90.9837849280013, 90.5727665330402, None, None, None, 104.533586765034, 98.2898722150321, None, 100.691976667031, None, None]"
C=C=C[C@H](O)C(C)C,"[None, None, None, None, None, 88.9211628450011, None, None, None, None, None, 104.594455137988, 95.9373409740148, None, None, None, None, None, None]"
N=C1C=CC=CC1=O,"[None, None, None, None, None, None, None, None, 94.9910574020497, 112.308423275023, 110.772281243049, 109.096832213035, 118.605476090033]"
N=C1C=CC(=N)C=C1,"[None, None, None, None, None, None, None, None, 91.3245223149971, 112.392509481025, None, None, None, None]"
C#C[C@](C)(O)C1CC1,"[None, None, None, None, None, None, None, None, 131.284922944017, 102.661727418016, None, None, 107.745805336021, 106.236018682016, None, None, None, None]"
CC(C)[C@](C)(N)C(=O)O,"[87.3034446429834, None, None, None, None, None, None, None, None, None, None, 94.3892762710353, None, None, None, 100.284095817027, None, None, 99.8674298410442, None, None]"
CC(C)[C@H](N)CCO,"[87.356155398993, None, None, None, None, 89.0215642849973, 97.7602546189781, None, None, None, 95.4560415710172, None, None, None, None, 100.176791778012, None, 98.7379136410067, None, 91.5912136400015, None, 105.339308320998]"
CCc1n[nH]c(=O)n1N,"[78.8929415159944, 112.209904361986, None, None, None, None, None, 62.1773567739999, None, 100.702016811006, None, None, 86.4487773850367, None, 95.0437681580237, 84.7614056840522, None]"
CCCC[C@H](O)C1CC1,"[None, 87.2275160539968, 89.0887077480061, None, None, None, None, None, None, 100.119060950051, None, None, 97.1402757270453, None, 97.1045077140286, None, 98.340072935048, None, None, 104.838556139049, 106.028313203041, None, None, None, None]"
C=C(CO)CC(C)(C)C,"[None, 92.5701276800268, 81.6809640029823, 98.2798320709861, 71.9144139269926, 85.0168018470138, None, None, 109.812192473012, None, 80.1674122950226, None, 102.972971882015, 88.6074083450085, None, 99.2342732600019, None, None, None, None, None, None, None, None]"
CCC[C@@H]1OC[C@H](CO)O1,"[89.6641335009801, 90.3217629329962, None, None, None, None, None, None, None, None, 100.182439359034, None, None, 97.3417061160361, None, 99.1671297970288, None, None, 93.6048900210182, None, None, 94.0918370050372, None, 103.884742459032]"
C=C(CCC)CC(=O)O,"[None, 98.5151479459984, 75.9298440179848, 88.7241250189635, 92.4559210419941, 81.4261953489834, None, 110.712040378987, 110.354987757997, None, 85.4949637050193, None, 96.3891474540156, None, 98.9569142819888, None, None, 81.912514824004, None, 111.524037025006]"
CCCC(=O)CC(=O)O,"[89.8624263450145, 82.5293561709805, None, None, 78.7090813789949, 87.2381837070055, None, 111.246678046993, 100.418382743009, None, None, 97.8788538199997, None, 89.564359570018, None, 91.6370217969928, None, 112.63472795502]"
NC(=O)N(O)C(N)=O,"[107.747687863016, None, 86.5165483570083, None, None, None, None, None, None, 83.0671313840138, None, None]"
C/N=C(C)/C(C)=N/C,"[74.4978684799619, None, None, 85.7114543099721, None, None, None, 82.3756164660119, None, None, 92.0342349939887, None, None, None, None, None, None, None, None]"
COCOC=O,"[84.1721747330061, 88.6419213399927, 95.7290079860058, 97.5864346260246, None, 97.1151753670373, None, None, 96.1958746820398, None, 97.8801088380322]"
CO[C@H](C)OC(C)=O,"[84.7808584630031, None, None, None, 98.8433351530259, 94.0152809070165, None, 96.7518476560272, None, None, None, 102.804171961013, None, None, 97.2557373830391, None, None]"
COCOC(C)=O,"[83.7310359060141, 88.4731214190265, 94.4181416849981, 97.3486087150187, 94.6710278120017, None, 96.8811145100219, None, None, 96.1506940340469, None, 97.2871128330313, None, None]"
CCC(=O)N=C=O,"[85.7591449939587, 89.4859209449663, None, 97.1772987580232, None, None, 100.70766439192, None, None, 90.1228425800347, None]"
Cc1ccc(O)c(CO)c1,"[103.144909348009, None, None, None, 114.766376027988, None, 101.465695264004, 86.1933812220038, None, None, 88.9061026289678, None, None, 110.785458932052, 112.758974736991, 86.5372561539917, 83.6262419029933, None, 103.177539816034, 110.667487239993]"
CCC(=O)CC(=O)C(=O)O,"[85.2941608250269, 87.8926755940296, None, 75.5313758029921, None, None, 83.6507147540385, None, 106.154442512008, 100.707036882993, None, None, 89.5361216650179, None, 90.8639307090185, None, None]"
CCCC[C@H](ON)C(=O)O,"[89.391794594883, 87.6604972639024, 89.3321812398908, None, None, 57.2871791368976, None, None, 111.905562496827, 99.7996588689299, None, None, 97.1848288658971, None, 97.3147232289259, None, 99.199760264875, None, None, 83.7147206718769, None, None]"
C=CCOCCN,"[None, 95.7158302970034, 71.7161210830296, 86.9269392430066, 80.266558717022, 88.7216149830055, 109.654687714017, None, 107.154064349017, 79.6101843030384, None, 94.4482621170291, None, 90.7045434230286, None, 100.526314291021, None]"
C=C(O)c1ccccc1,"[None, 103.705902394019, None, None, None, None, None, None, None, None, None, 82.4866855590168, 111.23601039402, 111.150041661023, 111.428028148034, None, None]"
C#CC(=O)OC#CC,"[None, None, None, None, 115.342429289996, None, None, 132.548726070036, 90.6179471810332, None, None]"
CC(=O)C(=O)[C@H](O)C(C)=O,"[None, None, 73.4806763910332, None, None, None, None, 87.21433836503, None, 94.3742160550733, None, None, None, 111.123686283018, 94.2857372860827, None, None]"
COCC[C@H](N)C(=O)O,"[86.8943087750533, 85.5376343170186, 86.9106240090121, None, None, None, None, 112.108875412992, 93.8019278470201, None, None, 91.5322277940077, None, 95.776698670028, None, None, 100.907212254023, None, None]"
CCCCCCN(C)C,"[89.6936264240126, 87.3153673139176, 88.144934211999, 87.3272899849589, 80.0293603150145, 79.4313442379905, 79.2198737049894, None, 100.011756911001, None, None, 97.5092510190055, None, 97.1553359430073, None, 97.6692658139938, None, 96.9865360220054, None, 91.5027348710108, None, 91.970856585006, None, None, None, None, None]"
CC[C@H](ON)C(=O)O,"[90.8168675340303, None, None, 57.3813054870524, None, None, 111.869794484025, 100.288488380051, None, None, 98.9575417910585, None, None, 83.6927578570394, None, None]"
CC[C@H](CN)C(=O)O,"[89.3943046310193, None, None, 86.3891640300089, None, None, 110.788596477008, 97.3228808460123, None, None, 97.1340006370255, None, None, 90.3305480590097, None, 98.5088728560142, None, None]"
C[C@@H]1COC(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.977493262024, None, None, None, 97.0210490170253, None, None, 107.042367747014]"
CCC(C#N)(CC)C(=O)O,"[None, 75.5727913969946, None, None, None, None, 81.1864869110536, None, 110.282824223036, None, None, None, None, None, None, None, None, None, None, 114.197852874032]"
NC(=O)C[C@H](O)C(N)=O,"[104.494053697991, None, 92.5086317979681, None, None, None, 109.098087230996, None, 117.991772288013, None, 92.8267788610209, None, None, 109.414351767018, 119.643375976017, None]"
CCCC(=O)CC#N,"[89.6139327809998, 82.3674588489968, 87.3712156149907, None, 76.1388045149923, None, None, 100.309823686033, None, None, 97.7527245110328, None, 89.151458648026, None, 88.7322826360143, None]"
N#CCCC1OCCO1,"[None, None, 85.6562335180402, 88.3720924700676, None, None, None, None, None, 91.8754752170328, None, 101.641397784024, None, 92.1773070460198, None, None, None, None]"
NC[C@@H]1COCO1,"[88.5484224990148, None, None, None, None, None, None, None, None, 89.9377274250027, None, None, 93.9242921019965, None, 91.8855153610075, None]"
CNCC1(C)OCCO1,"[83.2415788860014, 85.1517162820299, 78.4875707020191, 87.7063054210007, None, None, None, None, None, 91.4374739349972, None, None, 93.9475099350092, 90.1146849630197, None, None, None, None, None, None, None, None]"
O=C(O)CCC1OCCO1,"[None, None, 95.0412581219587, 88.2629059039509, 87.2155933830269, None, None, None, None, None, 112.226847105015, 93.0683698260173, None, 100.441600576021, None, 92.5067492710085, None, None, None, None]"
C=C(C#N)CCCC,"[None, None, None, 96.4807637679983, 77.0882256320208, None, 89.4959610890123, 111.500819192029, None, 85.2966708610206, None, 97.5939647340056, None, 96.6200707660032, None, 100.272173146021, None, None]"
NCC1OCCO1,"[89.6327580510237, 80.2320457220378, None, None, None, None, None, 99.6371340380192, None, 90.7045434230286, None, 91.8591599830384, None, None, None, None]"
C1CN1N1CC1,"[None, None, 58.0809780220337, None, None, None, None, 107.244425645039, None, None, None, None, None, None, None]"
CC(C)C(=O)C(=O)C(C)C,"[77.1767044010114, None, None, None, 73.3664697530005, None, None, None, None, None, None, None, 84.8021937690206, None, None, None, None, None, None, None, None, None, None]"
Cc1c(O)ccc(O)c1O,"[106.066591252052, None, 111.92627029406, None, None, None, 113.334400490001, None, 114.24115099503, None, 89.7438271440286, None, None, 82.4797829600343, 112.539974096045, 111.934427911004, 74.2029392500288, 77.3900574610435]"
CC(C)C(O)(C#N)C(C)C,"[None, None, 74.2518849520123, 86.6966434399816, None, None, None, None, None, None, None, None, None, None, None, None, 105.183686088998, None, None, None, None, None, None, None]"
CCC(=O)C#N,"[84.2593984839999, None, None, None, None, 100.94298026704, None, None, 87.6956377680277, None]"
O=C1C[C@@H]2CCC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, None, 91.3226397880018, None, None, 97.6868360660208, None, 95.289751686009, None, 97.6585981610208, None, None, 91.3527602200328, None, 95.2577487270185]"
C/C=C/C(=O)N(C)NC,"[103.286726382008, None, 97.9372121570307, None, 74.4790432100095, 60.419076556016, None, 66.0729326460093, 84.954678456028, None, None, 108.168746402024, 107.656699058032, 91.5554456270204, None, None, 80.1077989400304, 92.9736159670069, None, None]"
C=C(C)C(=O)NN(C)C,"[None, 100.493056313998, 95.7101827160176, None, 75.5169430959929, None, 69.2443631319923, None, 108.35762661101, None, 88.6827094250324, None, None, 80.1818450020218, 93.9493924620401, None, None, None, None, None]"
N=C(N)c1ccccc1N,"[None, 95.0676135000348, 110.356242775994, None, None, None, None, None, 107.225600375015, None, 96.463821025041, 101.316975631023, None, 106.26300156902, 112.280185370023, 110.856367449015, 111.799513476024, None, None]"
c1ccc(C2CCC2)cc1,"[None, None, None, 101.733641606969, None, None, None, None, None, None, None, 111.286211114, 110.82624701702, 109.993542574018, 85.1925043669982, None, None, 98.5634661390191, None, None, None, None, None]"
C=NCc1ccccc1,"[None, 62.6266532180069, 88.3469921100239, None, None, None, None, None, None, 96.4562909170244, None, 75.6681727650391, None, 110.857622467048, 110.949866290029, 111.247305556027, None, None]"
C=C[C@H](N)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 109.108127375006, None, 108.15619622202, None, 100.617303096006, None, 110.875820228002, 110.899038061014, 111.273660933996, None, None]"
C=C[C@H](O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 109.668492912018, None, 108.464303141026, None, 105.346210920016, 111.055287802012, 111.060935382998, 111.251070610017, None, None]"
Cc1cccc(=O)o1,"[106.185817961965, None, None, None, None, None, None, None, 86.8604232889962, None, None, 115.380079830008, 109.796504748016, 114.852344760985]"
O=CN1CCOCC1,"[None, 90.771686885966, None, None, None, None, None, None, 87.7979217350191, 87.6774400070023, None, 90.5991219110094, None, None, None, None, None]"
CCC(=O)NCC(=O)OC,"[86.7142136920086, 88.6218410519721, None, 98.3143450659703, 91.3533877289955, 85.4033473910366, None, None, None, 100.531961872007, None, None, 91.9294409910393, None, 108.39402213299, 79.4156565130301, None, None, None, None]"
COC(N)(OC)OC,"[85.314868622046, 92.5161619060561, 93.5722595530649, None, None, None, None, 95.0720060630594, None, None, 103.721590119051, None, None, None, None, None, None, None]"
O=CCC1CCCCCC1,"[None, 85.0337445900424, 79.100646995005, None, None, None, None, None, None, None, 88.2208628010214, 88.7580105050206, None, 91.7750737770366, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1CO1,"[87.2350461620134, None, None, None, None, None, 94.3164852270407, None, None, None, 103.421013308025, None]"
C[C@H](O)CN(C)C[C@H](C)O,"[None, None, None, 80.3217795089896, 77.2664381879632, None, None, None, None, 101.50585584001, None, None, None, 100.755355076014, 91.3301698960185, None, 90.7566266700041, None, None, None, None, None, None, None, None, None]"
NCc1ccc(N)cc1,"[74.708711504036, 94.8423377689972, None, None, None, 105.848218119961, None, None, None, 99.0002124030221, None, 79.7563939000259, None, 110.182422783005, 111.594945542005, 91.963326477025, None, None, None]"
NC#CN,"[106.364030517996, None, None, 78.3275559069951, None, None, None]"
NCc1ccccc1N,"[75.7861444570266, 95.363170239002, None, None, None, None, None, 105.66561300103, None, 97.6429104360247, None, 80.5665080190138, None, 110.513120026026, 111.925015276028, 110.963043979031, 111.491406557017, 90.9561745319996, None]"
NCc1cccc(N)c1,"[76.0842112320232, 93.8000453200248, None, None, None, None, 105.889006205001, None, None, 99.1087714599978, None, 79.2631718260227, None, 111.269895880006, 110.550143057004, 112.005336428004, 92.9033349590416, None, 111.648911316012]"
C/C=C(/C)C#N,"[105.161095765002, None, 98.5295806529976, None, None, 84.689869658001, None, None, 107.740157754982, 89.1407909949816, None, None]"
CC(C)C1(C)OCCO1,"[88.0420227359735, None, 82.8487582520301, 86.2636622299691, None, None, None, None, None, None, None, None, 94.6176895470293, None, None, None, 100.934822650024, None, None, None, None, None, None]"
C/N=N/c1ccccc1,"[55.2082418200457, None, None, None, None, None, None, None, None, 81.5962502880178, None, None, 113.010605846034, 110.807421747032, 111.278681006019, None, None]"
C[C@H]1CN(C)C[C@@H](C)N1,"[None, None, None, 86.9087414819812, None, None, None, None, None, 100.788613053001, None, None, None, 91.9520313150179, None, 91.7223630209914, None, None, 91.9771316749902, None, None, 100.781710454019, None, None, 96.0998658049969]"
OCOCO,"[99.6703920150066, None, None, None, 103.355752372047, 94.1897284090397, None, None, None, None]"
CN(CC(=O)O)CC(=O)O,"[84.1056587790314, 74.8404883940243, 87.8412198560168, None, 112.988015522019, None, None, None, None, 91.8114692990518, None, None, 82.98492770515, None, None, None, None, None]"
C=C=COC=C,"[None, None, None, None, None, None, None, None, 107.538727366045, 113.544616005041, None]"
CCNCNCC,"[82.2381919950022, 81.8710992300016, 77.5532098010239, None, None, None, 100.387007293016, None, None, 90.297290082058, None, 92.4960816180354, 89.1715389359753, None, None, None, None, None, None, None]"
C=C=C(C)OC=C,"[None, None, None, 51.1821440759734, None, None, None, None, 87.508012577002, None, None, 106.337675140009, 113.328752909015, None]"
C/C=C(\CC)C(N)=O,"[99.3597750600061, None, 97.6862085569867, None, 95.4102334139902, None, None, 84.4319634590279, None, None, 103.533337419027, 86.3364532739993, None, 100.430932923013, None, None, 109.69986836201, None]"
C=C(C)C(C(=O)O)=C(C)C,"[None, None, None, None, None, 109.44321718098, None, None, None, 110.245173682989, None, 88.4982217789988, None, None, 108.479363356988, 84.99797657699, None, None, None, None, None]"
OC(O)c1ccco1,"[83.4128888429969, None, 105.191843705977, None, None, None, None, None, None, None, None, 117.537455772019, 118.511349740021, 118.239638343029]"
C=COCCOCCOC,"[None, 101.250459677012, 67.3806614020249, 85.4579406740058, 84.9484033660082, 85.4127600260129, None, 85.3619317970342, 85.9084921360097, 115.801765878014, None, 108.793745366015, 97.6761684130121, None, 95.0167852710205, None, 95.2025279350152, None, 94.7984121390368, None, None, None, None]"
CCCCOCCOCC,"[89.0021115059751, 88.3815051049725, 85.8231509119755, 84.8467469079795, 86.8234002579826, 82.4333472940088, 85.6888639859935, 85.1881118039737, 87.642299502984, 100.265270547003, None, None, 96.8284037540123, None, 98.2465740940344, None, 93.646933124019, None, 94.8178649179876, None, 94.8580254940289, None, 93.8320482790154, None, 101.34646855402, None, None]"
OCC=C1CCC1,"[80.1335268090012, 97.0919575340246, None, None, None, None, None, 103.319356850032, 80.1536070970218, None, 108.188826690044, 85.9141397170311, None, 99.0686108840278, None, None, None]"
C1=CCCCCCCCC=1,"[None, None, None, None, None, None, None, None, None, None, 88.2240003460134, 87.4797746720376, None, 98.119189767035, None, 94.5969817500103, None, 94.4972078190125, None, None, None, None, None, None, None, None]"
N#CC(C#N)=C1CCC1,"[None, None, None, None, None, None, None, None, None, 83.0301083530003, None, 100.255857912027, None, None, None]"
NCC1CCC1,"[None, 82.2174841979831, None, None, None, None, 98.6324921289875, None, 90.3148603339958, None, 97.1534534159942, None, None, 98.3256402279953, None, None, None]"
O=C(O)CCC1CCC1,"[None, 112.048007040003, 95.0682410089976, None, 89.3083358980223, None, None, None, None, 111.70601463501, 91.9068506669893, None, 97.6096524590373, None, 96.866681802987, None, None, 98.7140682989955, None, None, None]"
OCC1(CO)CCC1,"[95.7679135440145, 88.0721431680402, None, None, None, None, None, None, 103.176912307035, 92.0593353540323, None, None, None, None, 98.5063628200206, None, 97.8430858070187, None, None, None]"
OCCC1CCC1,"[94.650947523981, None, 88.9004550480177, None, None, None, None, 103.225858009019, 93.2691727060097, None, 97.3686890030037, None, 95.2326483670105, None, None, 98.7667790550051, None, None, None]"
O=C(C1CCC1)C1CCC1,"[None, 83.9644692540311, None, None, None, None, None, None, None, None, None, 88.4411184600003, None, None, 98.9525217189999, None, None, None, None, None, None, None, None, None, None]"
COC1(OC)CCC1,"[None, 91.2159632579858, None, None, None, None, None, None, 95.0418856309928, None, None, None, None, None, 100.315471267019, None, 99.0912012080064, None, None, None]"
OCC1CCC1,"[None, 86.8554032170089, None, None, None, None, 102.753343732035, 93.5333539950204, None, 97.3316659720615, None, None, 98.5597010850286, None, None, None]"
CCO[C@H](C)OC[C@@H]1CO1,"[87.1070343259799, 84.0742833290036, None, None, None, 80.7409555210013, None, None, None, None, 101.429299742024, None, None, 93.4423651900362, None, None, 102.265769239017, None, None, 92.462196132014, None, None, 103.744807952028, None]"
C=C(C=O)C(C)C,"[None, 94.9766246949792, None, None, 79.1759480749933, None, 110.304787038017, None, 89.9948307440012, 86.5541988969846, None, None, None, None, None, None]"
CC(C)(CO)[C@H](O)C(N)=O,"[84.8153714579517, None, 86.1036474349807, 99.330909645972, None, None, None, 103.563457850987, None, None, None, None, None, None, None, 95.5564430110134, None, 102.922143652965, None, 104.667246181982, 116.99968055895, None]"
CCC(=O)C=O,"[83.1254897210092, None, None, 73.7636829499964, None, 100.47423104401, None, None, 87.0907190920211, None, None]"
CC1(C)O[C@@H]1C(N)=O,"[95.5269500880165, None, None, None, None, 104.633988204995, None, None, None, None, None, None, None, None, None, 116.301890550999, None]"
CCCC(=O)/N=C/NN,"[89.0742750409712, 83.1493350629846, None, None, None, None, None, 75.9957324630325, 100.040622325035, None, None, 97.5061134740134, None, 90.6041419830323, None, 103.228995554011, 79.5530809840042, 85.5068863760249, None]"
CC(C)C[C@H](C)C#N,"[87.8845179769788, None, 88.5440299359902, None, None, None, None, None, None, None, 95.3945456890298, None, None, None, 99.254981057021, None, None, 102.112029534013, None, None]"
CCCC1(CC)OCCO1,"[88.8301740400168, 89.0554497709831, 85.2226247989935, 84.9666011269622, 90.9072288299805, None, None, None, None, None, 100.166751634002, None, None, 96.3947950350013, None, 97.9359571389982, None, 97.7426843670225, None, 99.4670790990205, None, None, None, None, None, None]"
N#CNC1CCCCC1,"[None, None, 80.5489377669868, None, None, None, None, None, None, 91.4123735750249, 91.1155618180253, None, None, None, None, 97.0348542150261, None, None, None, None, None]"
CC[C@@H]1CCCCC1=O,"[89.4206600090241, None, None, None, None, None, None, None, None, 99.6070136059883, None, None, 97.4176347050228, None, None, 97.5261937619984, None, 97.7018962820185, None, 97.7000137550232, None, 90.2759547760049, None]"
CC(C)[C@H](C#N)NO,"[89.8975668489971, None, None, None, None, None, 64.5706761000212, None, None, None, 96.067862846042, None, None, None, None, 81.1977820730251, 73.1480966210168]"
NC(=O)c1ncccn1,"[None, None, 95.3801129819949, None, None, None, None, None, None, None, None, 106.077258905025, 114.079253673011, None]"
OCc1ccnc(CO)n1,"[87.3059546790128, 97.5726294280238, None, None, None, None, 100.029954672026, 88.0495528439902, None, None, 104.480248500026, 77.254515517029, None, 114.470191780023, None, 78.2284094850314, None, None]"
Nc1[nH]c(=O)ncc1C=O,"[120.791717446042, None, None, None, None, None, None, None, None, None, 105.248319516013, None, None, 102.457159484033, 93.8138505180257]"
O=C(O)C=C1C=NCN=C1,"[None, 96.5384945959952, 105.423394527035, None, None, None, None, None, None, None, 113.755459029008, 112.355486450011, 102.021040729029, 56.9113012460262, None, None]"
N#CNc1ncccn1,"[None, None, 99.4557839369777, None, None, None, None, None, None, 97.7809624160329, 106.485767264028, 115.304151241022, None]"
N#C[C@@H]1CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, None, 92.3015538279915, None, 110.103984157989, 121.199598296011]"
N#CC1CCC1,"[None, None, None, None, None, None, 90.7629017600061, None, None, 99.2643936919972, None, None, None]"
N[C@H](CO)CCO,"[None, None, 95.5037322550038, None, 87.2130833469975, 94.7984121390011, 100.406460072003, None, None, 92.8142286810169, None, 103.940590759998, 95.9298108659982, None, 89.2455849980024, None, 104.240540062025]"
N#CCC1CCC1,"[None, None, 84.0981286710147, None, None, None, None, 91.2667914870358, None, 98.0024730930443, None, None, 98.7310110420241, None, None, None]"
O=C(O)CNC1CCC1,"[None, 111.697857017995, 86.3784963770002, 78.2014265979925, 85.875234158951, None, None, None, None, None, 76.9081305490118, None, 92.6040131660126, 92.6485663050071, None, None, 99.0479030870087, None, None, None]"
N[C@H](CC1CCC1)C(=O)O,"[None, None, 89.7293944369223, None, None, None, None, None, 110.509982480998, None, 100.045014888024, None, None, 96.9363353020252, None, 95.989424221026, None, None, 98.9349514670086, None, None, None, None]"
CCC[C@H](O)C1CC1,"[88.9211628450011, 88.8088387339637, None, None, None, None, None, None, None, None, None, 96.8428364610115, None, 98.4015688169998, None, None, 104.792120472988, 106.014508005005, None, None, None, None]"
CCCC/N=N/C,"[89.273195394004, 88.6030157819839, None, None, None, 52.9830949060278, 100.121570986045, None, None, 97.0367367420213, None, 98.1468001630366, None, None, None, 88.012529813048, None, None]"
O=C(O)/C=C/C1CCC1,"[None, None, 107.524922168044, None, 103.270411148013, None, None, None, None, 113.247804248041, 111.783198242065, 108.141763515056, 79.9559417620572, None, None, 99.0485305960428, None, None, None]"
O=C(O)CCCC1CCC1,"[None, 111.689071892017, 95.3562676400551, 85.5156715020027, None, 89.2700578489406, None, None, None, None, 113.138617682032, 92.2513531080469, None, 98.1035020420389, None, 97.4709729700308, None, 96.2987861580297, None, None, 98.9186362330498, None, None, None]"
O=C(NO)c1ccncc1,"[None, None, None, 100.271545636987, None, None, None, None, None, None, 83.3200175110174, 78.0878474689939, None, 106.498317443996, None, None]"
CC(C)ON,"[87.415768754003, None, 58.6218907800056, 57.8782926149925, None, None, None, 94.5637237730051, None, None, None, 82.0342515699999, None]"
C=C[C@@H]1COC(=O)O1,"[None, None, None, None, None, None, None, None, 110.230740976025, None, 108.247185027039, None, 97.1026251870334, None]"
CC[C@@H]1COC(=O)O1,"[91.7863689390081, None, None, None, None, None, None, None, 100.643658474011, None, None, 98.205158500032, None, None, 96.0490375760182, None]"
CCO/C=N/C#N,"[91.5127750149855, 83.8006894049809, 111.660833986982, None, None, None, 101.817727813007, None, None, 96.798283322017, None, 110.525042696996]"
NCCCc1ccco1,"[86.1099225250005, 81.5134190999772, 73.9425230149729, 109.919496511991, None, None, None, None, None, 97.2212243879836, None, 89.534239137987, None, 98.0702440650159, None, 83.8220247109984, None, 118.200732784985, 118.102841380982, 117.792851935016]"
c1ncc2c(n1)NCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 106.354617883038, 105.417746946014, 100.685701577011, 89.2794704840239, None, 99.1809349950296, None, 86.0735270030211, None]"
C1CCN2CNCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7345267500431, None, 98.8257649010345, None, 90.9229165550479, None, 89.6660160280467, None, 99.2612561470408, 94.9941949470418, None, 99.1363818560351, None, None, 98.7322660600209, None]"
CC1=CCCC=C1C,"[101.642025292987, None, None, None, None, None, None, None, 86.5077632310305, None, None, 109.093067159044, 75.3318279410322, None, None, None, None, None, None, None]"
O=C1COCC(=O)N1,"[None, None, None, None, None, None, None, None, 86.2548771039912, None, None, None, 117.529925663967]"
CC(C)[C@H](C(N)=O)C(=O)O,"[87.4534192939971, None, None, None, 105.189961179018, None, None, None, None, None, None, None, 93.783730086066, None, None, None, None, 117.356105671049, None, 110.287216786061]"
CCOC(OC)OCC,"[None, None, 92.8129736629487, 92.6573514309849, 89.5587119889609, None, None, None, None, None, None, None, None, 95.2025279350152, 95.9141231410021, None, None, None, None, None, None, None]"
CC(C)=C(C(N)=O)C(=O)O,"[None, None, None, None, None, None, 101.414867035061, None, None, 86.7211162910625, None, None, None, None, None, 115.245792904026, None, 108.644398224071]"
NC(=O)C[C@H](N)C(N)=O,"[104.008989241003, None, 89.7331594910198, None, None, None, 105.345583411017, None, 118.146139502016, None, 92.7583803800152, None, None, 102.126462241012, None, 119.106228272017, None]"
CCNC(C)(C)C,"[81.0835754350637, 81.531616861074, 80.1937676730631, 80.5596054200668, None, None, 100.314216249093, None, None, 89.1464385760744, None, 94.0924645140713, 100.113413369065, None, None, None, None, None, None, None, None]"
CNCCNCCNC,"[82.1145727220289, 82.3988342990246, 73.0884832660246, 82.799812550011, None, None, None, None, 91.4933222359989, None, None, 92.6341335980079, 88.7460878340151, None, 88.6500789570078, None, 90.9411143160377, None, None, None, None, None, None, None, None]"
c1cc2oc1c1c2CNC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 64.2870420320239, None, None, None, None]"
OCN1CCOCC1,"[92.9748709850037, 83.1072919599838, None, None, None, None, None, None, 105.424022035998, 93.5923398410142, None, 92.8104636269907, None, 95.7114377340145, None, None, None, None, None]"
CCN(CC)C(OC)OC,"[82.4772729240406, 82.0022486109915, None, None, 81.7129669619728, 90.0368738470021, None, None, None, 99.1746599050097, None, None, 91.1136792909943, None, None, None, None, None, None, 93.028209249976, None, None, None, None, None, None]"
N[C@@H]1CC(=O)OC1=O,"[None, None, None, None, None, None, None, None, 100.179929323004, None, None, 97.0492869219897, None]"
O=C1N[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, 107.872562153987, None, 111.137491480983, 111.178907074986, None]"
NCCN1CCNC1=O,"[87.4791471630392, None, 92.414505447956, None, None, None, None, None, None, 98.1436626180445, None, 87.5174252120496, None, 92.9472605890377, None, 89.7940278640445, None, 91.0917164760498, None, 102.801034416021]"
O=C1CC=NC(=O)N1,"[None, None, None, None, None, None, None, None, 85.3318113650389, None, 100.571494939014, 119.099953182033]"
CC[C@H](C(C)=O)C(=O)O,"[90.5294684119712, None, None, 86.0710169670274, None, None, None, 110.155439896001, 100.521921728033, None, None, 98.0319660160055, None, None, 94.70616831602, None, None, 112.790350187019]"
CC(=O)C(C(C)=O)C(=O)O,"[None, None, 72.5369028549905, None, None, None, 81.6928866739878, None, 110.953631343948, None, None, None, 88.2867512460334, None, None, None, 113.326242873022]"
CC(N)N,"[82.8048326219983, 83.5879638540008, None, 100.597850317001, None, None, 89.0912177839998, None, None, None, None]"
CC(=O)[C@H](C)C(N)=O,"[86.1067849799728, None, None, None, None, 102.905828419006, None, 95.0230603610046, None, None, None, 99.9427309209967, None, None, 115.039969952011, None]"
Cc1ccc(C(=O)O)nc1,"[108.210161996097, None, None, None, 104.881854260082, None, 114.783318771088, None, None, None, 89.7657899591158, None, None, 110.989399357143, 114.329629764128, 114.596948598131, 107.428913291144]"
CO[C@H](C)CCCC(=O)O,"[85.3669518689858, None, None, None, 87.9573090210091, 84.8360792549707, 94.6252196550103, None, 110.710157851992, 95.543265322011, None, None, None, 100.394537400997, None, None, 97.3448436609925, None, 95.5169099440062, None, 91.2975394279938, None, 112.588919797993]"
C=C(CC)CO,"[None, 98.4586721359626, 77.274595805014, 94.5844315699706, 82.8832712469787, 110.179912747011, None, 85.6072878159854, None, 100.06070261302, None, None, 81.1783292940029, None, 102.687455286987]"
CC[C@](C)(O)C1CC1,"[89.7444546529913, None, None, None, None, None, None, None, 98.5785263550167, None, None, 97.1879664109962, None, 100.934822650024, None, None, None, 105.280322475004, None, None, None, None]"
C=C(CCCCC)C(=O)O,"[None, 103.408463128021, 76.101153975016, None, 87.2557539590325, 89.2575076690436, 103.099728700052, None, 110.525042697031, 110.241408629034, None, 85.5162990110368, None, 97.1603560150303, None, None, None, 97.1026251870334, None, None, None, None, 112.618412721025]"
C=C(CC)C(=O)CCC,"[None, None, 77.9184200389936, 93.0112665069831, None, None, 82.786634860973, 89.4244250629789, 108.537094185021, None, 85.6612535900275, None, None, None, None, 90.1184500170102, None, 97.6491855260089, None, 100.161731562015, None, None]"
O=C1CCCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 88.7718157030215, None, 96.2448203840232, None, 96.9099799240204, None, 96.4142478140235, None, 96.96269068003, None, None, 109.636489953027]"
O=C(O)C/C=C/CC(=O)O,"[None, None, 80.6267488829687, 96.5052366189721, None, None, None, None, None, 114.177145077013, 80.3324471619983, None, 108.072110016018, None, None, None, None]"
c1ccc([C@@H]2CCO2)cc1,"[None, None, None, None, None, None, None, None, None, None, None, 111.273033425033, 110.989399357, 111.010734663018, None, 100.909094781018, None, 94.4978353280109, None, None, None]"
C=C1OC(=O)OC1(C)C,"[None, None, None, None, None, None, None, None, None, 113.19195594704, None, None, None, None, None, None, None]"
CC/C(N=O)=C(/CC)NO,"[78.5798145250002, None, 60.5866214589854, None, None, 98.7435612219567, 63.9776800949845, 86.5661215679545, 30.2848393579784, 99.4576664640086, None, None, 89.9032144299829, None, 73.8559267730132, None, 99.2317632240083, None, None, 61.5190998329853, 69.4922291870085]"
c1ncc2occc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.816086344022, 105.886496169007, 117.384343576013, 119.795860663024]"
C=COC[C@@H]1CCCO1,"[None, 100.246445277015, 66.7820178160026, None, None, None, None, None, None, 109.906318823024, None, 107.304666509029, None, None, None, 95.6191939110333, None, 95.2276282950232, None, 91.1689000830333, None]"
O=C1OCC2(CC2)CO1,"[None, None, None, None, None, None, None, None, None, None, 91.481399565029, None, 105.049399163016, None, None, None, None, None]"
O=C1OCCCCCCO1,"[None, None, None, None, None, None, None, None, None, None, 97.3241358640448, None, 101.069737085041, None, 93.2836054130446, None, None, None, None, None, None, None]"
CC(=O)C[C@H](C)C(C)=O,"[87.5368779909648, None, 85.8620564699843, None, None, None, 86.54980633396, None, 95.0902038240135, None, None, 91.8146068440082, None, None, 99.9816364790055, None, None, 95.3650527659972, None, None]"
O=C1CCC[C@H](C(=O)O)O1,"[None, None, None, None, None, None, None, 111.26424829902, None, None, 90.6737954819992, None, 96.7411800030185, None, 97.7953951229964, None, None, 114.252446157037]"
C1=Nc2ccccc21,"[None, None, None, None, None, None, None, None, None, 106.468824520999, 112.922127077007, 110.654937059989, 111.289348658992, 111.65769644199]"
O=C1CC[C@@H]2CC[C@H](C2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 90.9957075990425, None, 99.0899461900453, None, None, 100.786103017043, None, 99.2505884940321, None, None, 100.404577545043, None, 103.749200515017]"
C1=C[C@@H]2CCC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, 106.859762628011, 108.150548640998, None, 99.1169290770128, None, 96.9037048340005, None, 98.0771466639985, None, None, 82.9667299440176, None, 94.2054161340001]"
N=Cc1ccco1,"[None, 116.195214021019, None, None, None, None, None, 91.6815749359517, 99.9854015329603, 118.629321432009, 118.778668574024, 118.183790042028]"
OCCNCCNCCO,"[97.9334471030046, 81.7832479700094, 84.6497090819775, 82.9880652499994, 75.1373001509883, None, None, None, None, 105.230749263986, 92.9623208049997, None, 92.003487052995, None, 93.3262760250082, 90.3794937609932, None, None, None, None, None, None, None, None, None]"
N[C@H](CC(=O)CO)C(=O)O,"[None, None, 88.4279407708909, None, 87.6937552409611, 93.5584543549927, None, None, 111.940075492026, 107.307176545023, None, None, 92.417015484021, None, 80.6336514820226, None, 111.023284842986, None]"
CC(C)COCCO,"[89.1282408150133, None, 84.8266666199945, 87.1409198119657, 87.4791471630035, 85.3123585860167, 97.5914546979763, None, None, None, 96.1569691239954, None, None, None, 94.5499185750221, None, 95.6223314559897, None, 94.1156823470127, None, 104.476483446]"
CC/C=C/CC=O,"[75.6800954359733, 99.425035995984, None, 92.6761767010088, 69.5204670919729, None, 100.217579863016, None, None, 83.3262926010016, None, 106.258609005995, 107.450248597018, 76.9344859270166, None, 88.3959378120074]"
C=C(CCCC)C1CC1,"[None, 95.2878691589781, 75.9499243060055, 87.1189569969855, 89.2907656459597, 105.225101683001, None, None, None, 109.276299787009, None, 85.6223480320187, None, 96.9350802839926, None, 97.1547084340089, None, 99.6258388760121, None, None, 93.8897791070123, None, None, None, None]"
N#CC=C1C=CC=CC=C1,"[None, None, None, None, None, None, None, None, None, None, None, 107.272036041005, 106.537223002005, 107.903310095016, None, None, None]"
O=C(O)C1C=CC=CC=C1,"[None, 109.822232616987, 65.9963765479886, None, None, None, None, None, None, None, 109.948361926025, 65.2477583110239, None, None, None, None, None, None]"
O=CCC(C(=O)O)C(=O)O,"[None, 83.8985808089835, 77.6818491459845, 83.1926331839823, None, None, None, None, None, 88.1781921890221, 88.9305754799773, None, 86.5171758660067, None, None]"
CC(C)=C(C(=O)O)C(=O)O,"[None, None, None, None, None, None, None, None, None, 87.0863265289966, None, None, None, None, None, 111.862264376008, None]"
c1cc2c(o1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 117.501060250039, 117.877565650016, 83.8464975620436, None, 97.7188390250114, None, 96.2692932350328, None, 97.399436944033, None, 87.1817078970411, None]"
O=C1CNCCO1,"[None, None, None, None, None, None, None, 77.5168142790088, None, 93.6588557950246, 90.157355575019, None, 96.1764219030176, None]"
N#CCCC1CCCCC1,"[None, None, 83.3507654519754, 89.0868252210466, None, None, None, None, None, None, 91.2874992840192, None, 99.1194391130065, None, 96.078530499015, None, None, None, None, 98.2497116390265, None, None, None, None, None]"
NCC1(CN)CCCCC1,"[84.1728022420045, 77.8311962879998, None, None, None, None, None, None, None, None, 96.8547591320171, None, 87.4270639159923, None, None, None, None, None, 96.1375163450088, None, 94.4237892660195, None, 97.2858578149988, None, None, None, None, None]"
OCCCN1CCOCC1,"[99.3585200420093, 89.2549976330143, 85.6744312790299, 83.7027980009784, None, None, None, None, None, None, 106.89051056904, 92.1697769380389, None, 101.135625530017, None, 92.0229398320172, None, 93.5760246070197, None, 95.5526779570229, None, None, None, None, None]"
C=C(C(=O)O)C(=O)O,"[None, 102.377465840985, None, 109.336540651, None, None, None, 111.321979127017, None, 110.540730421992, None]"
OCCC1CCCCC1,"[93.7831025769963, 84.9666011269979, 86.4393647499892, None, None, None, None, None, None, 102.242551406004, 92.6899818990096, None, 97.003478765034, None, 93.3563964570035, None, None, None, None, 97.5255662530356, None, None, None, None, None]"
c1ccc2c(c1)COOC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.374062373992, None, 111.145021589, None, 85.4152700620065, None, None, None]"
NCC=C1CCCCC1,"[71.2084663019915, 91.4186486650091, None, None, None, None, None, None, None, 98.6531999260065, None, 76.3050944000005, None, 107.470328885003, 84.6892421490204, None, 97.7244866059971, None, 97.505485965015, None, None, None, None, None]"
CC[C@H](C=O)C(=O)O,"[90.7829820480089, None, None, None, None, None, 110.727728104019, 101.236654479012, None, None, 98.4850275140031, None, None, 89.5329841200259, 112.72948181403]"
CCCCN(CC)CC,"[89.3936771219852, 87.0762863849862, 79.5806913800058, 76.483934464977, 76.4707567759746, 81.2404526850244, None, None, 99.9276707049991, None, None, 97.2569924010003, None, 96.9802609320213, None, 93.7153316050247, None, 90.0142835230235, None, 99.3070643040322, None, None, None, None, None, None, None]"
CCCCN[C@H](C)CC,"[None, 87.4471442039773, 79.3704758650015, 81.8497639239841, None, None, None, 88.7724432120199, 100.153573944999, None, None, 96.9193925589966, None, 97.3611588950227, None, 89.2393099080183, None, 92.4596860960203, None, 99.5856783000064, None, None, 96.4933139480022, None, 98.7968994870004, None, None]"
C#CC#CCC,"[None, 162.230529279003, None, None, 76.5215850050068, 132.519860656002, 84.5235797730106, None, 101.953897266002, None, None]"
NCCC1CCCCCC1,"[85.6154454330005, 81.0860854710217, 84.3045791319928, None, None, None, None, None, None, None, 98.6638675790153, None, 90.087074567018, None, 97.1063902410238, None, 91.5993712570165, None, None, None, None, None, None, None, None, None, None, None, None]"
OCC=C1CCCCCC1,"[79.1069220849892, 96.1011208229937, None, None, None, None, None, None, None, None, 103.427915907008, 78.352656267003, None, 107.332276904995, 83.6369095560021, None, 94.9232864300068, None, 94.640279871008, None, None, None, None, None, None, None]"
NCC1CCCCCC1,"[87.1936305680467, 78.0891024870264, None, None, None, None, None, None, None, 97.4590502990252, None, 89.7130792030349, None, 92.4609411140171, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC/C=N/CCCC,"[89.9634552940091, 77.8224111619863, None, None, 75.8137548529926, 77.4327280730071, 89.0391345369886, 88.6789443710419, 100.344336681017, None, None, 97.239422149009, None, 87.0242031380107, None, 95.4447464090101, 85.0895928910084, None, 98.6117843320397, None, 97.346098679025, None, 100.072625284025, None, None]"
CO[C@H](C=O)CO,"[85.0613549860083, None, None, None, None, 96.3006686849892, 95.6612370139985, None, None, None, 87.5701359679878, 92.7878733029764, None, 105.112150063]"
O=c1[nH]nc(CO)c(=O)[nH]1,"[None, None, None, None, 102.474102226955, 81.5981328148704, None, None, None, None, None, 74.1063028639518, None, 105.631727514973, None]"
N#CC=C=O,"[None, None, None, None, 100.217579862998]"
C=C(CN)C(=O)O,"[None, 97.011008873015, 75.2703320590091, 104.327763812983, None, None, 110.981869249019, None, 74.777109985006, None, 101.724228972029, None, 113.15744295202]"
C=C(O)OC,"[None, 115.375059757985, None, 53.4769444889581, None, None, 72.5601206880032, 100.734019769996, None, None]"
CC(CCO)CCO,"[84.029730190009, 86.3772413590033, None, None, None, None, None, 99.2487059670012, None, None, 91.2724390680215, None, None, None, None, None, None, None, None, None, None]"
CCCN(C)CC,"[88.7498528879699, 79.7099582339648, 78.1844838549996, 77.9410103630079, 77.9711307950032, 81.5937402519885, 100.594085263029, None, None, 96.7098045529907, None, 91.8836328340122, None, 92.0147822150021, None, None, 91.0559484630331, None, 99.3560100059443, None, None]"
CCCN(CC)CC,"[88.8282915130216, 79.3591807029944, 76.6276340260066, 76.354040101984, 81.2580229370157, None, None, 100.315471267019, None, None, 96.7593777640082, None, 93.9475099350092, None, 90.5953568570189, None, 99.3127118850179, None, None, None, None, None, None, None]"
COCO,"[None, 89.841091038997, 99.2380383139924, 96.1023758409905, None, None, 95.8996904340029, None, 102.940341414008]"
CCCC(OC)OC,"[88.7442053070198, 88.1248539239427, 87.0913466010195, 88.2390605620111, None, None, None, 99.6270938940446, None, None, 96.6570937970168, None, 97.0492869220253, None, 94.3089551190241, None, None, None, None, None, None]"
CC(C)(C)C(=O)N=C=O,"[76.8359670140156, None, None, 85.8062081689826, None, 95.74595072907, None, None, 101.647672874044, None, None, None, None, None, None, None, None]"
CC(C)CCN1CCCC1,"[88.3407170199685, None, 86.3038228060103, None, 77.9121449489738, None, None, None, None, None, None, None, None, 96.0659803190111, None, None, None, 98.0093756919912, None, 90.6455575769991, None, 89.5398867190084, None, 95.8350570069877, None, None, None, None, None]"
O=C1OC(=O)C2CC1C2,"[None, None, None, None, None, None, None, None, None, None, 107.268270987014, None, None, None, None, None]"
CCN(CC)CCC(C)C,"[80.5872158159971, 76.5642556169882, None, None, 76.3973382230173, 80.0394004590248, 85.8658215240104, 88.1995274949682, None, 99.0717484290199, None, None, 91.1117967640348, None, None, None, None, None, None, 94.0968570770245, None, 97.5989848060286, None, 95.4027033060449, None, None, None, None, None, None]"
O=C(O)NCc1ccco1,"[None, 112.393136990023, 106.510240115037, None, None, None, None, None, None, None, 112.954130036034, 110.442839018025, 78.9123942950166, None, 118.933663297061, 118.283563973061, 117.824854894007]"
N#CNN,"[None, None, 60.8144072259988, 75.8915659690101, 85.3104760590036, None]"
O=CC(O)(O)C=O,"[None, 56.0541239519789, 75.4265817999713, None, None, None, 89.5072562510195, 102.201763321, None, None]"
C=C[C@H](CO)N1CC1,"[None, None, None, 97.7684122359932, None, None, None, None, 109.198488670992, None, 107.482251556009, None, 92.8499966939979, None, 104.201634504016, 105.174273454022, None, None, None]"
C=C(C(=O)O)C(C)C,"[None, 102.990542134006, None, 110.294119385008, 101.104250080025, 75.0268585670175, None, 109.500320500015, None, 113.03633371504, 86.3264131300246, None, None, None, None, None, None]"
CC[C@@H]1CN1C[C@@H]1CO1,"[87.7194831100031, None, None, None, 77.4572009240166, None, None, None, None, None, 99.3189869750377, None, None, 95.951773681014, None, None, 105.247064498016, None, 91.040260738037, None, None, 101.867301024024, None]"
CCCCc1ccco1,"[89.2957857180184, 88.5107719589671, 74.4018596029903, 110.473586958983, None, None, None, None, None, 100.543257034014, None, None, 97.1340006370255, None, 98.1235823300239, None, 84.6773194780149, None, 118.252188522998, 118.154297119031, 117.748298796022]"
CC(=O)NNC(C)C,"[90.6574802480047, None, 81.0208245350081, 79.2939197670164, 68.8239321020193, 86.4908204880376, None, 97.5393714510364, None, None, 78.0539619830081, 81.4224302950286, 93.3212559530209, None, None, None, None, None, None]"
CCCCCCC1CC1,"[88.9236728809948, None, 87.2319086169857, 87.3931784300066, None, 96.3979325799934, None, None, None, 100.083292937034, None, None, 96.7493376199979, None, 97.2400496580074, None, 96.7229822419218, None, 97.2419321850027, None, 95.5175374530046, None, 104.167749018031, None, None, None, None]"
CC(=O)[C@H](C)C#N,"[88.4611987480923, None, None, None, None, None, 94.8850083810678, None, None, None, 102.033590909068, None, None]"
CCC(CC)COCCO,"[None, 86.8265378029747, None, None, 84.425060859974, 86.1431805019879, 88.9839137449853, None, None, None, None, None, None, None, 96.2322702040193, None, None, None, None, None, 93.2967831020113, None, 95.5940935510254, None, 94.0987396040198, None, 104.337176447995]"
CCC[C@@H]1CCO1,"[89.0541947529862, 88.0715156590061, None, None, None, None, None, 99.9157480340292, None, None, 97.224361933047, None, 98.126719875016, None, None, 100.432815450043, None, 93.9468824260465, None]"
CCOCOCCO,"[88.1530918290141, 86.0634868589751, 89.53925921001, 89.7689275040009, 87.4389865869979, 85.8695865780009, 97.5657268290056, 101.214691664031, None, None, 94.2562443629788, None, 95.8614123849925, None, 96.0885706430254, None, 93.9268021380258, None, 105.175528472019]"
CCCC1=CC=CCOO1,"[90.6769330269913, 70.3061083599869, None, None, None, None, None, None, None, None, 100.142906292026, None, None, 97.8518709329965, None, 80.2872665140054, None, 110.358125303025, 106.160717602028, 108.352606539023, None, None]"
CCC1OCC=CCO1,"[90.6022594560014, 90.8714608169995, None, None, None, None, None, None, None, 100.085802973028, None, None, 97.6636182330081, None, 95.360660203044, None, None, None, None, None, None]"
CCC1(C)OCC=CCO1,"[89.8373259850065, 85.5006112860051, 88.0119023040496, None, None, None, None, None, None, None, 99.1909751390399, None, None, 97.4270473400347, None, 100.247072786013, None, None, None, None, None, None, None, None]"
O[C@@H]1CCCCC12NN2,"[None, None, None, None, None, None, None, None, None, None, 109.751951609021, None, 98.951266701003, None, 97.6473029990136, None, 98.0972269520191, None, 97.0725047550024, None, None, None]"
CC1OCCCCO1,"[89.6917438970174, None, None, None, None, None, None, None, 99.381737875022, None, None, 91.6602396300412, None, None, None, None, None, None, None, None]"
c1n[nH]c2c1CNCC2,"[None, None, None, None, None, None, None, None, None, None, 114.912585625011, 106.021410604023, 82.5607316210439, None, 94.9540343710362, 91.174547664019, None, 87.2532439230388, None]"
N=C1CC(=O)CO1,"[None, None, None, None, None, None, None, 100.028699654029, 90.3700811260169, None, 84.1677821700172, None]"
N=CC(=O)O,"[None, 93.7962802660343, None, None, 91.2485937260104, None, None]"
CC=C(C(=O)O)C(=O)O,"[105.045634109026, None, None, None, None, None, None, None, 85.2433325960126, None, None, None, 110.822481962994, None]"
C=C(C)C(=O)N=C=O,"[None, 105.579016758999, 98.5565635400008, None, 96.5259444160269, None, None, 110.577753453041, None, 89.4809008730147, None, None]"
O=C(O)CCc1cnon1,"[None, 113.387738754938, 96.1939921549732, 78.3112406729649, 112.101345305047, None, None, None, None, None, 113.126067502028, 94.02406603303, None, 90.0506790450029, None, 118.649401719994]"
CC(C)(N)CC#N,"[83.2447164309935, None, 87.6780675160007, 76.2561486980171, None, None, None, None, None, None, None, None, 99.5837957730112, None, 93.2371697470192, None]"
CCC=C(C(=O)O)C(=O)O,"[74.1954091420122, 103.167499671988, None, 102.70251550302, None, None, None, None, None, 101.042754198002, None, None, 80.2082003800266, None, 105.962424757994, 110.937316109989, None]"
O=C1CC(=O)N1,"[None, None, None, None, None, None, 99.5549303590484, None, 114.304529404048]"
CC[C@H](O)C#N,"[92.0198022869895, None, None, None, None, 100.698879266014, None, None, 98.5728787739953, None, None, 105.610392209027]"
CC(=O)[C@@H]1OC1(C)C,"[85.4334678230319, None, None, None, None, 93.299293138005, None, None, 93.2936455570193, None, None, None, None, None, None, None, None, None]"
CC(C)=CC(N)=O,"[97.528703797992, None, None, 97.1158028760001, 95.9524011900125, None, None, None, None, None, None, None, 105.894653786022, 109.043493947991, None]"
O=C1COCC(=O)O1,"[None, None, None, None, None, None, None, None, 85.3619317970342, None, None, None]"
C#CC[C@H](O)C1CC1,"[None, 125.978706840002, None, None, None, None, None, None, 131.452467847022, 89.7551223060357, None, None, 105.578389250036, 105.166743346041, None, None, None, None]"
CC(C)(C)C(=O)C=O,"[74.0874775939993, None, None, None, None, 70.8683564239941, None, None, None, None, None, None, None, None, None, None, 83.441126747997]"
OCCC1CCCCCC1,"[94.1250949819889, 85.8457412360254, 84.5944882900099, None, None, None, None, None, None, None, 103.120436497035, 92.9748709850037, None, 96.6269733650215, None, 89.6704085910356, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1OC2CCC(CC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 98.5063628200206, None, None, None, None, None, None, None, None, None]"
CCC/C(N=O)=C(\C)NO,"[89.3202585689922, 76.9476636159833, None, 58.7197821839903, None, None, 101.217201699989, 88.1581119010014, 34.7100328260062, 100.117805932018, None, None, 96.9382178290204, None, 90.8438504210335, None, None, None, None, None, 68.2171308990176]"
OCC1CC2(CCC2)C1,"[95.3606602029727, None, None, None, None, None, None, None, None, None, 103.769280803002, 93.5377465580094, None, 97.6215751300072, None, None, 98.6676326330058, None, 99.270668782017, None, None, None, None, None]"
COOC(=O)OC,"[75.8081072720425, 38.4481039390209, 80.3217795090252, None, None, 93.9663352049974, 98.674535232024, None, None, 99.0918287170405, None, None]"
COCOCCO,"[84.8034487869818, 89.4281901170051, 89.9352173890091, 87.467852001032, 85.9354750230129, 97.5525491400032, 96.062842774019, None, None, 95.9367134650164, None, 95.9712264600363, None, 93.925547120029, None, 107.351729684017]"
N#CN1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 95.3292847530162, None, 98.0068656559976, None, 97.5425089959928, None, 96.8666818030227, None, 94.7927645580153, None]"
CCC=C(CCC)CCC,"[73.6971669960217, 98.8295299549894, None, 95.0625934280118, 73.8590643180053, 88.8057011890429, None, None, None, 100.312333722027, None, None, 81.9915809580184, None, 106.532830439016, 85.0958679810282, None, 96.623208311031, None, 100.082037919037, None, None, None, None, None, None, None, None, None]"
CCCCCC(=O)CCC,"[88.6795718798977, 87.5343679550068, 87.921541008028, 82.8299329819706, 84.1269940850132, None, 84.1050312699973, 82.5506914769979, 89.3051983530302, 100.173026724022, None, None, 96.2165824790232, None, 97.2664050360479, None, 97.4904257490173, None, 89.7921453370493, None, 90.0243236670338, None, 97.4483826460165, None, 100.119688459014, None, None]"
O=C(O)C1=NOCC1,"[None, None, None, None, None, None, None, None, 113.785579461039, None, None, 83.3821409020389, None]"
CC/C=C(/C)CCC,"[73.7730955850083, 98.6406497460026, None, 97.095095078981, 96.2485854380137, 74.452687831969, 89.2123270209794, 100.292253434006, None, None, 82.0900998710194, None, None, 87.041773390002, None, None, 85.3343214009969, None, 96.5548098300253, None, 100.148553873012, None, None]"
C/C=C/[C@H](O)[C@H](O)/C=C/C,"[101.700383630018, None, None, None, None, None, None, None, 101.691598503969, 86.3998316830176, None, None, 106.362147991019, 106.883607970022, None, 104.590062574999, None, 104.596337665019, 106.883607970022, 106.367795572005, 86.4230495159947, None, None]"
C[C@@H]1CC(C(=O)O)=NO1,"[None, None, None, 107.117041318004, None, 111.633851100014, None, None, None, 101.958917338043, None, None, None, 84.0165525010423, None, 113.742281340041]"
CCNCC1CCCC1,"[81.906867243054, None, 82.9855552140414, 76.9313483820245, None, None, None, None, None, None, None, None, 89.8774865610478, None, 92.7226123670342, 90.1742983180475, None, 93.1480634690301, None, None, None, None, None, None, None, None]"
N[C@@H]1CCC[C@@H]1CO,"[None, None, None, None, None, None, None, None, 98.5283256350365, None, None, 95.1535822330318, None, 97.4948183120062, None, 94.9885473660204, None, None, 92.0128996880069, None, 104.573747341004]"
CNC(=O)C1CCCC1,"[97.0354817240602, 98.0896968440381, None, 84.1991576200093, None, None, None, None, None, 92.647311287046, None, None, 106.642644514024, 87.5971188550267, None, None, None, None, None, None, None, None]"
C[C@H](N)C1CCCC1,"[None, None, None, None, None, None, None, None, 100.575259993005, None, None, None, 99.417505888003, None, 94.0039857450093, None, None, None, None, None, None, None, None]"
NCC1CC=CC1,"[87.3040721520175, 77.8544141210125, None, None, None, None, None, 98.3996862900045, None, 90.6160646540023, None, 93.6870937000247, None, None, None, None, None, None]"
N#CC1CC=CC1,"[None, None, None, None, None, None, None, 86.2291492350562, None, None, None, None, None, None]"
CC1(C)CCCC/C1=N/O,"[71.8899410760187, None, None, None, None, None, None, None, 56.2599469039943, None, None, None, None, None, None, None, 95.8419596060059, None, 94.1301150540119, None, 94.9188938670179, None, 82.5004907570177, None, 79.7018006170211]"
O=C1C=CC(=O)CC1,"[None, None, None, None, None, None, None, None, 110.535082841006, None, 88.9901888350052, None, None, None]"
C[C@@H]1C(=O)CC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 100.878974349058, None, None, None, 88.1286189780402, None]"
COC(=O)/C=C/CO,"[95.266533853032, None, None, 106.370933117032, None, 99.5825407550144, 79.1288849000407, None, None, None, 110.720197996074, 110.624189119031, 75.4893327000269, None, 105.051909199045]"
CC(=O)[C@]1(C)O[C@@H]1C,"[85.2050545469666, None, None, None, None, None, None, None, 93.336943678017, None, None, 98.9958198399976, None, None, None, 98.4806349510142, None, None]"
C=CC(=O)OC(CC)CC,"[None, 103.400305511006, None, None, 96.2598805999852, 86.9168990989963, None, None, None, 110.742788320017, None, 111.917485168011, 97.2507173110161, None, None, None, None, None, None, None, None, None, None]"
N#Cc1ccc[nH]1,"[None, None, None, None, None, None, None, 118.84706705503, 118.414713354015, 118.48373934402, 98.3469755340306]"
C=CC(=O)OCC(C)(C)C,"[None, 104.172141581019, None, None, 96.3935400169688, 85.5683822579767, 87.4697345280273, None, None, 110.772908752012, None, None, 96.671526504016, None, 101.203396502024, None, None, None, None, None, None, None, None]"
Cc1cc(C)c(C(=O)O)[nH]1,"[110.748435901002, None, None, 110.93543358303, None, 119.881829395914, None, 110.01864293399, None, None, 86.6364025759911, None, None, 117.949729185012, 88.4919466890147, None, None, 110.105239175985, None]"
C=C(C)C(=O)OCCC#N,"[None, 104.430675288973, 103.968201155999, None, 100.896544601014, 94.8774782730512, 81.7782278980221, None, None, 110.518767607011, None, 88.8345666030057, None, None, 99.6415266010081, None, 93.9462549170124, None]"
CC1(C=O)CC1,"[95.0487882299753, 94.0962295680261, None, None, None, None, None, None, None, 89.6735461360277, None, None, None, None]"
ONC1=NCCCC1,"[65.8802873829963, 83.4059862440144, None, None, None, None, None, None, 70.9411474680243, 77.6090581020256, 85.0525698600305, None, 97.6058874050112, None, None, None, 90.6122996000118, None]"
C[C@@H]1CCC(C)(C)C1,"[None, None, None, None, 83.8797555389953, None, None, None, 100.432815450008, None, None, None, 94.6591051409961, None, 95.1855851919867, None, None, None, None, None, None, None, 95.4096059049918, None]"
C=C[C@H](C)CO,"[None, None, None, None, 97.4094770880077, 109.58691674201, None, 106.105496810025, None, 101.802667597045, None, None, 93.3808693080131, None, 103.781830983042]"
C1=C2CCNC[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.828009015028, 86.6451877020045, None, 91.4795170379981, None, 94.3265253710154, 90.8796184340146, None, None, 97.1842013570057, None, 97.6510680530041, None, 83.2327937600236, None]"
COC(=O)COC(=O)O,"[None, 103.395912947982, None, 92.9585557510092, 88.2227453279809, 105.87959357006, None, 115.518131810052, 98.8282749370282, None, None, 92.5525574280355, None, 113.70714083613]"
COC(=O)/C=C(/C)O,"[94.2280064580144, None, None, 118.367022669993, None, 104.306428506966, None, None, None, None, 116.417352207029, 91.4343363900052, None, None, None]"
C[C@@H]1NC(=O)CNC1=O,"[None, None, None, None, None, None, None, None, None, 102.203645847996, None, None, None, 108.092190304003, 83.8383399449929, None, 108.812570636039]"
CC(C)[C@@H]1N=COC1=O,"[89.6980189870016, None, None, None, None, None, None, None, None, None, None, None, 96.5140217450213, None, None, None, None, 111.78696329602]"
C[C@H](O)CC[C@@H]1CCCO1,"[None, None, None, 92.4201530290131, None, None, None, None, None, None, 101.252969713042, None, None, None, 106.128087134039, 97.1496883620215, None, 97.0467768860317, None, None, 97.0223040350221, None, 96.5661049920325, None, None, None]"
CNCCOC(C)=O,"[83.5358806070075, 84.1502119180259, 81.4299604030096, 94.465204860022, 100.693231684992, 94.3535082580186, None, 91.6571020850134, None, None, 93.8816214900329, 89.7802226660437, None, 98.6400222370398, None, 97.2670325450106, None, None]"
CCC[C@H](O)CC[C@H](C)O,"[87.9686041830162, 88.7693056669565, None, None, None, 91.2831067209946, None, None, None, 99.9628112089817, None, None, 95.6148013480088, None, 97.9303095580125, None, None, 103.76614325801, 96.2510954740074, None, 96.5328470150094, None, None, 100.857011534007, None, None, 103.945610831985]"
C/C=C/C1OCCO1,"[102.395663602046, None, 96.4142478140235, None, None, None, None, None, 87.2017881850261, None, None, 106.843447394017, 109.155818059028, 78.4317224010174, None, None, None, None]"
CCCC[C@H](C#N)CC,"[88.7768357750445, 87.9322086610011, 90.2483443800032, None, None, None, None, 91.7694261960509, 100.248955313044, None, None, 96.4826462950292, None, 97.5255662530356, None, 98.6412772550366, None, None, 98.4762423880253, None, 100.552042160028, None, None]"
CC(C)n1ccnc1,"[83.4279490591016, None, 82.982417669085, None, None, None, None, None, None, None, None, 90.5890817671061, None, None, None, 119.151408920117, 115.215044963104, 115.239517814113]"
CC(C)[C@@H]1CCC[C@H](O)C1,"[86.187106131984, None, None, None, None, None, None, None, None, None, None, None, None, 94.379236127025, None, None, None, None, 97.0580720480032, None, 97.3774741290171, None, 97.9598024810094, None, None, 103.569732941007, 97.3184882830234, None]"
CC[C@@H]1CCC[C@H](O)C1,"[88.9531658040273, None, None, None, None, None, None, None, None, 99.2455684220447, None, None, 96.9350802840283, None, None, 97.6598531790176, None, 97.17855377602, None, 98.081539227023, None, None, 103.501334460037, 98.0031006020427, None]"
CCCN(CCO)C(C)C,"[89.3064533709914, 79.0309934960026, 77.2909110390084, 80.0023774280112, 79.772709133949, 98.0721265920111, 75.7748492950195, 82.031741534024, None, 100.49870389502, None, None, 95.9655788790149, None, 90.8538905650082, None, 94.9264239750346, None, 91.6702797740159, None, 106.734888337041, 93.3871443980329, None, None, None, None, None, None]"
CC(=O)[C@H](C)CCC(C)C,"[84.0366327890273, None, None, None, None, 87.467224491998, 85.7171018909579, 86.3615536340073, None, 94.6791854290168, None, None, None, 99.8034239230274, None, None, 96.1444189440271, None, 97.2538548560439, None, 93.8100854640352, None, None, None, None, None, None]"
CCCC[C@H](C)C(=O)O,"[88.8684520889915, 87.5588408059807, 88.8841398140232, None, None, None, None, 110.863897557032, 100.117805932018, None, None, 96.7687903990201, None, 97.3140957200345, None, 98.3438379890385, None, None, 100.433442959042, None, None, 112.790350187019]"
C[C@H](O)CN1CCCC1,"[None, None, None, 81.4456481280057, None, None, None, None, None, 101.428044723992, None, None, None, 106.99530457199, 92.2933962110121, None, 90.2759547760049, None, 95.7986614850083, None, None, None, None, None]"
N#C[C@@H]1CO1,"[None, None, None, None, None, None, 104.890011877008, None]"
O=C(O)c1nc(=O)[nH][nH]1,"[None, 112.18417649298, 101.792627453035, None, None, None, None, None, None, 112.726971778036, 77.9159100030356, 75.5326308210246]"
C[C@H](CN)N[C@H](C)CN,"[None, None, 87.7339158170024, None, None, None, None, None, 100.00422680302, None, None, None, None, None, 98.9882897320166, None, 92.3925426330115, None, None, None, None, None, None, None, None]"
C=CCNCCCC,"[None, 91.9005755770408, 68.9820643700125, 84.0184350279662, 80.7102075800076, 87.5306029010163, 89.1175731620046, 109.50220302701, None, 106.971459230014, 76.4713842850087, None, 93.7548646720319, 90.3399606940216, None, 97.378729147014, None, 96.9890460580347, None, 100.13349365705, None, None]"
COC(=O)[C@@H]1CO1,"[95.0688685180316, 100.806810814027, None, None, None, None, None, 98.4153740150363, None, None, None, 103.64503402103, None]"
O=C=NCCCCN=C=O,"[None, None, 93.6055175300523, 82.657368007014, 91.5366203569966, None, None, None, None, 91.1318770520197, None, 98.1869607390066, None, None, None, None, None]"
CC1(C)CCCC1=O,"[76.040285602027, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5456465410206, None, 96.5422596500214, None, 89.5850673670371, None]"
CC1(C)CCC(C)(C)C1=O,"[75.6399348600034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.1823188300462, None, None, None, None, None, None, None, None, None]"
N#CCCN1CCOCC1,"[None, None, 75.6148344999954, 81.6138205400091, None, None, None, None, None, None, 91.1921179160103, None, 91.0948540210062, None, 92.4829039289973, None, 95.5777783169952, None, None, None, None, None]"
CC1=C(C)C(=O)C(=O)C=C1,"[101.368431369, None, 104.354746700022, None, None, None, None, None, None, None, 80.5470552400272, None, None, 78.8327006520038, None, None, 112.138995845023, 108.387119534007]"
CNC(=O)N(C)C(=O)ON,"[103.911725346035, 104.217322228977, None, 100.99882856797, 101.054676869043, None, None, None, 62.2012021159753, 93.1035103299999, None, None, 109.414979276052, 96.4845288220244, None, None, 92.4690987309609, None]"
C1=NO[C@@H]2OCC[C@H]12,"[None, None, None, None, None, None, None, None, None, 111.684051819994, None, 94.9414841909966, None, 99.0516681409992, None, None]"
c1n[nH]c2c1COC2,"[None, None, None, None, None, None, None, None, None, 115.456635928029, 106.155697530005, 86.6338925400331, None, 82.787262370007, None]"
O=CCCc1ccco1,"[None, 82.6887434569704, 65.9662561159933, 108.090307777008, None, None, None, None, None, 86.760021849, 87.3247799490009, None, 82.6002646880154, None, 118.270386284023, 115.937307822028, 115.526289427031]"
CCCCNCCCCO,"[88.6751793169801, 87.8437298919748, 82.9366095119867, 84.6741819329514, 87.5644883870021, 84.2493583400253, 92.8443491130122, 90.4071041569948, 99.8517421159768, 100.676916451034, None, None, 97.6924836470066, None, 98.1373875280247, None, 92.4697262400306, None, 93.9657076959989, 91.6840849720167, None, 96.6075205859993, None, 97.051796958019, None, 91.7305206380064, None, 106.025175657907]"
NCc1ccoc1,"[76.4381263080213, 101.199003939, None, None, None, None, None, 99.4112307980545, None, 82.0097787190438, None, 117.994282323971, 117.588284001033, 118.000557414027]"
CNCCCN(C)C,"[82.6504654079957, 83.1380399010488, 80.1247416830233, 79.9973573560596, 79.3215301630538, 79.0397786220517, None, 91.3753505439401, None, None, 93.0765274430324, 90.5470386640338, None, 96.7851056329433, None, 90.6342624150276, None, 91.4901846910425, None, None, None, None, None]"
O=C1NC(=O)C2CC1C2,"[None, None, None, None, None, None, None, None, None, None, 120.852585818996, 107.211795177014, None, None, None, None, None]"
CCOC1OCCO1,"[88.2158427289627, 90.8783634159821, 92.711317205027, None, None, None, None, None, 101.292502780013, None, None, 94.3240153350217, None, 96.770045417017, None, None, None, None]"
C#C[C@H](C)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 131.550359250988, None, 101.785724854016, None, None, 110.703255253009, 110.990026865999, 111.334529307021, None, None]"
COC(=O)CCCCCO,"[93.5898298049849, 103.513257131006, None, 97.2645225089813, 88.5722678410259, 90.086447057984, 91.2404361089953, 88.2742010660294, 98.1348774919954, 98.5772713370199, None, None, 93.8816214900329, None, 96.0101320180451, None, 95.0192953070498, None, 96.0383699230094, None, 93.157476104042, None, 106.608759028038]"
NC(=O)CCCCCO,"[104.677913835027, None, 91.328914877986, None, 91.0848138769959, 92.1929947710159, 88.6877294970197, None, 116.404802027025, None, 92.1164386730308, None, 96.0653528100483, None, 95.0261979060324, None, None, None, 92.4684712220338, None, 105.436572216037]"
CCC[C@H](CC)NN=O,"[88.3319318939906, 87.8569075809772, None, None, 89.6296205059959, None, 47.8783091910037, None, 100.262133002011, None, None, 96.9451204280386, None, 97.1070177500223, None, None, 96.851621587025, None, 99.3258895740203, None, None, 80.1554896240171]"
C=CCN(C)N=O,"[None, 90.3142328250152, 56.1582904460012, 71.0158210390142, 46.8855899530132, None, 109.493417901032, None, 107.679289382011, 78.0326266770263, None, 91.4826545830258, None, None]"
CCCOCCN,"[90.2784648119985, 85.5997577079688, 86.7004084940078, 87.863182670997, 80.1128190120178, 88.7191049470119, 99.9791264430119, None, None, 98.0997369880128, None, 93.8678162920321, None, 94.3566458030463, None, 90.7704318679335, None, 100.527569309018, None]"
C=CN(C)CN=O,"[None, 98.9669544259634, 73.8622018629974, None, None, None, 111.350217032017, None, 106.433684017017, 91.9771316749902, None, None, None, None]"
NC(=O)c1ccc[nH]1,"[97.2946429410479, None, 106.892393096036, None, None, None, None, None, 107.140886660015, None, 111.544744822025, 117.887605794027, 117.818579804022, 91.4349638990036]"
C[C@H](C#N)CCC#N,"[None, None, None, None, 84.6195886500179, None, None, 102.350482954017, None, None, None, 100.641775947015, None, 92.9604382780401, None]"
CCC(=O)N1CCCC1,"[86.9495295669852, 86.3170004949771, None, 93.0646047719912, None, None, None, None, None, 100.899682146006, None, None, 92.4785113660084, None, 89.6220903980149, None, 97.4527752090054, None, None, None, None, None]"
C[C@@H]1CC(=O)[C@H](C)CN1,"[None, None, None, None, None, None, None, None, None, 101.041499180041, None, None, None, 91.5818010050252, None, None, 99.2286256790518, None, None, 91.3295423870201, None, 95.8187417730289]"
CC(C)C(=O)N=C=O,"[80.0638733101057, None, 87.2739517200935, None, 96.3063162661177, None, None, None, None, None, 85.6311331581036, None, None, None]"
CC(C)CC(=O)N=C=O,"[88.3495021460176, None, 82.356163686954, 89.7256293829675, None, 96.184579519997, None, None, None, None, None, 95.4855344940141, None, None, None, None, None]"
CCCCN(N=O)C(C)=O,"[88.9424981509829, 88.9820312179901, 83.1581201889981, 78.355166302961, 50.6487614259646, None, 75.9041161490141, None, None, 100.140396255997, None, None, 96.6596038330104, None, 97.8236330279965, None, 94.4564197339728, None, 96.9275501760473, None, None]"
O=C1CCNCN1,"[None, None, None, None, None, None, None, 92.9347104089981, None, 92.6517038499992, None, 95.248963601005, 87.6297493230157, None, 107.780318331005]"
C=COC(CC)OC=C,"[None, None, 69.9597233920053, 90.2721897219074, 91.8773577440281, None, None, None, None, None, None, 97.7282516600233, 98.5383657790468, None, 100.35751437002, None, None, None, None, None]"
C[C@@H]1CCC(C)(C)N1C,"[None, None, None, None, 79.6773277659758, None, None, 77.5011265539771, None, 99.9577911369944, None, None, None, 95.6486868339945, None, 95.9329484109902, None, None, None, None, None, None, None, 89.3742243429987, None, None]"
CC1(C)CCC(C)(C)N1O,"[82.1139452130305, None, None, None, None, None, None, None, 59.3416436029897, None, None, None, None, None, None, None, 96.2448203840232, None, None, None, None, None, None, None, None, None, 64.1232621830094]"
CC1(C)CCC(C)(C)N1,"[79.8800131729992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6200707660032, None, None, None, None, None, None, None, None, None, 91.3966858499932]"
CC1(C)OCCCCO1,"[87.218730928019, None, None, None, None, None, None, None, None, 101.185198740999, None, None, None, None, None, 97.264522509017, None, 98.408471416018, None, None, None, None, None]"
C=CCCC1CCCCC1,"[None, 98.9437365930221, 74.5618743980143, 87.3574104170255, None, None, None, None, None, None, 109.377956245038, None, 105.675025636042, 83.6281244300242, None, 97.8807363470306, None, 95.8338019890265, None, None, None, None, 98.0834217540183, None, None, None, None, None]"
CCCCNC(C)(C)C,"[88.2076851119476, 87.5412705539893, 79.4539345620048, 81.5102815549852, 80.0212026979994, 80.5564678750034, None, None, 100.161104053016, None, None, 96.0904531700206, None, 97.4050845250188, None, 89.3001782810073, None, 93.2691727060097, 100.095843117003, None, None, None, None, None, None, None, None]"
CNC(=O)CCCO,"[96.1776769209787, 98.0275734529453, None, 87.5149151760202, 86.2962926979937, 86.8767385229907, 95.8708250200044, 91.9670915310155, None, None, 105.321738069006, 90.0036158700147, None, 95.8814926730131, None, 88.4950842340068, None, 103.553417707012]"
CC1=CCCC(C)=C1,"[102.250081514021, None, None, None, None, None, None, None, 86.7355489980261, None, None, None, 75.2872748020377, None, None, None, 81.5755424910344, None, None, 110.28156920504]"
C[C@@H]1CCC(C)(C)C1=O,"[None, None, None, None, 75.9085087119674, None, None, None, None, 100.408342598998, None, None, None, 97.2933879230154, None, 97.5563141940293, None, None, None, None, None, None, None]"
CC(C)(C)[C@@H]1CCC1=O,"[85.9768906169797, None, None, None, None, None, None, None, None, 100.769160274015, None, None, None, None, None, None, None, None, None, 98.8238823740036, None, 91.9338335540282, None]"
O=C(O)C#Cc1ccco1,"[None, None, 114.785201297976, None, 147.939011803952, None, None, None, None, None, 112.871926356991, 119.185294405996, 118.903542864994, 117.961651855982]"
Cc1ccc(O)c(=O)cc1,"[100.137886219968, None, None, None, 121.177007971997, None, None, None, None, None, 83.6952678930331, None, None, None, 108.771155042072, None, None, 105.201883850023]"
CC(=O)[C@]1(C)CO1,"[86.9771399629155, None, None, None, None, None, None, 94.2662845069891, None, None, 99.1457944910113, None, None, 102.910848490994, None]"
C=C(C)CCCCCC,"[None, 97.9936879670308, 96.3332991530139, 75.7064508140138, 87.2657941030071, 87.8029418070064, 87.4935798699671, 89.2029143859675, 110.41020855, None, 88.1028911090339, None, None, 85.8262884570032, None, 96.8202461370329, None, 97.2695425810043, None, 96.744945057009, None, 97.064347138023, None, 100.087057990918, None, None]"
CC(=O)N1CCCC[C@@H]1C,"[85.2401950510205, None, 91.0289655760299, None, None, None, None, None, None, None, 97.919014396041, None, None, 89.6308755240284, None, 98.2076685360256, None, 97.9510173550316, None, 97.7677847270305, None, None, 99.5398701430508, None, None]"
CC(=O)N1CCC(C)CC1,"[85.6323881759934, None, 93.1901065719596, None, None, None, 88.7178499289794, None, None, None, 98.2064135179931, None, None, None, None, None, None, 95.4378438099918, 100.568357394022, None, None, None, None, None, None]"
CC(=O)N1CCC[C@H](C)C1,"[86.5328635909671, None, 97.541253977996, None, None, None, None, None, None, None, None, None, None, 91.1237194350047, None, 98.9531492279983, None, 98.4956951670118, None, None, 99.9992067309968, None, None, 91.1638800110103, None]"
C1CN=C2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 96.7694179080185, None, 83.3645706500119, None, 87.5946088189974, None, 96.2950211040035, None, 99.5229274000222, None, None, 96.7756929980027, None]"
N#CCC[C@@H]1CCCC1=O,"[None, None, 84.0196900460344, None, None, None, None, None, None, None, 92.4603136050187, None, 98.2566142380091, None, None, 97.9572924450157, None, 97.0863099530032, None, 89.7206093110159, None]"
O=C(O)c1ccno1,"[None, None, 109.785209585973, None, None, None, None, None, 115.418985388017, 121.000050434016, 116.357111343038]"
CC(C)(C)CC(=O)C#N,"[85.092102927002, None, None, 78.3055930920148, None, None, None, None, 100.272800655019, None, None, None, None, None, None, None, None, 88.443628495994, None]"
COc1ccc(OC)nn1,"[75.094629538989, 105.383233950994, None, None, None, None, None, None, None, None, None, None, None, 112.689321238024, None, None, None, None]"
CN(C)CCCN=C(N)N,"[81.1042832320114, None, 83.0953692889782, 84.8680822140326, 81.1074207769322, 86.7794746280222, None, 102.910848490994, None, 92.1980148429676, None, None, None, None, None, 92.3216341160121, None, 97.9899229130403, None, 90.6894832069952, None, 101.635750203003, None, None, None]"
CC(=O)OC1CC1,"[94.9929399289737, None, 88.0006071419711, 100.57086742998, None, None, None, 97.1911039559883, None, None, None, None, None, None, None]"
CN1CCC[C@H](C#N)C1,"[82.7709471359769, None, None, None, None, None, None, None, None, 92.4628236410124, None, None, 91.4255512639917, None, 98.8665529860029, None, 99.0378629429984, None, None, 90.9480169150202, None]"
CCOC(=O)C1CC1,"[None, 94.0491663930023, 100.955530447008, None, 104.308938542995, None, None, None, 101.461302701051, None, None, 96.03021230603, None, None, None, None, None, None]"
CN[C@@H]1CCCN(C)C1,"[83.0470510959932, None, None, None, None, None, 81.6709238589719, None, None, 91.3151096800208, None, None, 93.8947991789996, None, 98.040751142019, None, 98.5854289539993, None, 90.9969626170037, None, 91.8936729780226, None, None, 91.4751244750092, None]"
OC[C@@H]1CCCNC1,"[94.7318961850263, None, None, None, None, None, None, None, 101.284972672032, 93.0539371190181, None, None, 97.0750147910317, None, 97.6611081970144, None, 90.038756374033, None, 93.3262760250082, 89.4074823200217, None]"
C#CCON,"[None, None, 43.7605951330022, 56.9991525060006, None, 83.8220247109984, None, 83.1154495769988, None]"
N#CCc1cccc(N)c1,"[None, None, 95.0795361710047, None, None, None, None, 106.919375983039, None, None, 82.272704990022, None, 112.438317638016, 110.879585282028, 112.274537789002, 94.0554414830221, None, 112.575114600027]"
CCC(C)(C)C(C#N)C#N,"[89.7262568920373, 86.9056039369891, 89.1094155450252, None, 76.5347626940271, None, None, None, None, 98.8207448290472, None, None, 97.3950443810441, None, None, None, None, None, None, None, 84.9000851730231]"
C[C@H](O)c1ccncc1,"[None, None, None, None, None, None, None, None, None, 102.02857083701, None, None, None, 104.495308715988, 112.095070215027, 106.018273058995, None, None]"
C[C@@H]1CNCCC1=O,"[None, None, None, None, None, None, None, None, 101.428044724028, None, None, None, 92.8543892570225, None, 95.4723568050117, 92.4082303580075, None, 91.5567006450172, None]"
C[C@@H]1CN(C)CCC1=O,"[None, None, None, 82.2425845580268, None, None, None, None, None, 100.638010893025, None, None, None, 92.8851371980162, None, 92.3078289180113, None, None, 91.1356421060102, None, 90.8407128760415, None]"
COC(=O)C1(C)CCCC1,"[92.457803569025, None, None, 88.2823586830088, 77.3668396279594, None, None, None, None, None, 98.0884418260056, None, None, 101.32199570301, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C1CCCC1,"[93.6814461190032, 100.577770028999, None, 90.0393838829958, None, None, None, None, None, 98.1003644970469, None, None, 86.4174019349733, None, None, None, None, None, None, None, None]"
O=NOCC1CCCCC1,"[None, 39.2274701169794, 62.0474624109711, None, None, None, None, None, None, None, 95.9103580870116, None, None, None, None, None, None, 97.5958472610009, None, None, None, None, None]"
CC(C)=C/C=C/C(C)C,"[98.4034513440307, None, None, 114.96968894401, None, 98.4398468660101, 67.8977288180036, None, None, None, None, None, None, None, 100.101490698024, 105.447867378009, 107.278311131024, 76.1563747670193, None, None, None, None, None, None]"
C/C=C/CC#N,"[102.527440492016, None, 93.572887061992, None, None, 87.5977463640251, None, None, 106.573618524002, 109.301400147, 79.4018513150115, None]"
O=c1cccc(O)cc1,"[None, None, None, None, None, 110.112769284002, None, None, None, 108.645025732998, 103.749200515017, 110.757221027016, 79.7413336839926, 105.055046744002, 108.833905942021]"
CN(C)COCC#N,"[82.7646720460284, None, 84.7281477070292, 85.5075138850233, None, None, None, 92.1076535470173, None, None, None, None, None, 96.6821941570247, None, 85.0776702200385, None]"
COC(OC)N(C)C,"[None, 91.4952047630298, None, None, 84.6076659790124, 84.724382653003, None, None, None, None, 94.511013017049, None, None, None, 93.4279324830369, None, None, None, None, None]"
NC1CC(O)C1,"[88.6927495690071, None, None, 98.0928343889945, None, None, 97.8079453029647, None, 90.7014058780365, None, None, 94.4953252920172, None, None, None]"
NC1CC(=O)C1,"[89.0316044290433, None, None, None, None, None, 99.0842986090239, None, 91.2416911270278, None, None, None, None]"
CC(C)(C)C(=O)C#N,"[74.0115490050127, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#Cc1cc(O)ccc1O,"[None, None, None, None, 112.214924434009, None, None, None, 115.811178513026, None, 116.121795468026, 85.6612535900275, 111.884854700022, 115.277168354018, 87.112681907037]"
C/C=C/C(=O)CCC,"[101.522171073968, None, 96.8334238259996, None, 82.8406006350151, 82.1145727219576, 89.376734379028, 83.9581941640113, None, None, 104.923897363012, 107.457778704999, 89.3121009520128, None, 97.5607067570182, None, 100.072625284025, None, None]"
c1ccc2c(c1)C2,"[None, None, None, None, None, None, None, None, 110.971201596011, None, 109.706770961028, None, None, None]"
C=C(C)C(=O)NC(N)=O,"[None, None, 97.0913300250262, None, None, None, 109.383603826024, None, 108.547134329031, None, 88.8960624850288, None, None, 114.322727165038, 119.559289770015, None]"
CO/C=C/C(C)=O,"[67.8531756789734, 103.105376280966, None, None, None, None, 98.1304849290421, None, None, 107.555670109002, 116.173878715002, 94.6082769120174, None, None]"
CO/C=C/C=O,"[69.9923538599943, 105.555171416988, None, None, None, None, None, None, 109.000823335992, 118.18630007795, None]"
CCN(CC)C(=O)OC,"[82.9899477770304, None, None, None, 98.5653486660143, None, 98.6237070030097, 90.4209093550313, 100.733392260998, None, None, 92.054315282045, None, None, None, None, None, None, 97.9485073190022, None, None]"
O=C/C=C/O/C=C/C=O,"[None, 101.007613694055, None, 82.4113844789929, None, None, None, None, None, 115.680029132036, 109.556168801016, None, None, None]"
C=C(C)C(=O)OC(C)C,"[None, 104.649048420992, 101.046519251992, None, 101.013261274969, 95.2332758760089, 88.8722171430177, None, 110.308552092007, None, 88.6193310160141, None, None, 96.9764958779951, None, None, None, None, None, None]"
O=c1[nH][nH]nc2ncnc1-2,"[None, None, None, None, None, None, None, None, None, None, None, 80.9354833110096, 74.0711623600048, 113.59544423402]"
CCOC(=O)[C@@H]1CO1,"[90.4052216299995, 96.2285051499931, 100.817478467035, None, None, None, None, None, 101.560449123014, None, None, 96.202149772024, None, None, 103.567222905013, None]"
C[C@@H]1OC(=O)C(C)(C)O1,"[None, None, None, None, None, 76.6564994399694, None, None, None, 103.228995554011, None, None, None, None, None, None, None, None, None]"
C=C(C)C1CC1,"[None, 97.6535780890156, 105.628589969998, None, None, None, 110.032448132009, None, 89.0937278200113, None, None, 94.8153548820118, None, None, None, None]"
C/C=C/C1CC1,"[100.920389943007, None, 108.421005019993, None, None, None, 85.6995316390022, None, None, 105.998820280009, 105.848218120015, None, None, None, None, None]"
CC=C=C1CC1,"[81.8729817569968, None, None, None, None, None, 87.1421748299982, None, None, None, 98.8690630219966, None, None, None]"
Cc1ccc(O)c(=O)[nH]1,"[107.319726725027, None, None, None, 120.070082096009, None, None, None, None, 85.0808077649949, None, None, 114.463289181004, 112.677398567019, 85.8746066500239, None]"
Cc1ccncc1CO,"[104.334038903003, None, None, None, None, None, 100.065722685007, 83.9130135160184, None, 90.7516065980167, None, None, 112.099462778051, 106.041490892044, 105.734638991034, 83.0577187490376, None, 104.994178371013]"
C=C(C)C(=O)O[C@H](C)CO,"[None, 105.008611078012, 101.967702463985, None, 100.49619385899, None, None, None, 97.3530012779719, 110.499314827989, None, 88.7498528880056, None, None, None, 102.241923897006, None, None, 94.2913848669971, None, 104.718074410997]"
C1=CC2(C=C1)OCCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 112.982367940998, 112.438317638016, None, None, 94.1891009000057, None, 101.055931887004, None, None, None]"
C=C1C(=O)C=CNC1=O,"[None, None, None, None, None, None, None, None, None, 113.053903967031, None, 115.965545727028, 110.257723863028, 103.012504949022]"
CCCCCCON,"[89.2537426149818, 87.7138355289817, 87.6535946650268, 88.4342158609821, None, 57.4798244000176, 57.3580876540396, 100.147298855015, None, None, 97.0907025160278, None, 97.4232822860442, None, 97.0819173900143, None, 98.0576938850119, None, 94.2631469620327, None, 82.1842262210314, None]"
NNCC(N)=O,"[65.4410310830353, None, 80.6436916259972, 104.322743740996, None, 78.9638500330294, None, 77.7420900100108, 84.4934593410153, None, 113.233371541042, None]"
C[C@@H]1C[C@H](N)C(=O)N1O,"[None, None, None, None, None, None, None, 73.4386332879967, None, 101.69159850404, None, None, None, 98.5076178380174, None, None, 99.7977763420417, None, 77.0411624570326]"
CC(C)=NNCC(N)=O,"[93.7008988980255, None, None, 60.0111957060114, None, None, 104.19222186904, None, 84.9559334740248, None, None, None, None, None, 85.0619824950424, None, None, 114.952746201017, None]"
CC(C)=C1CC[C@]1(C)O,"[99.0196651820444, None, None, None, None, None, None, None, None, 87.4653419650384, None, None, None, None, None, 85.9706155270312, None, 99.7833436350424, None, 101.196493903042, None, None, 103.637503913049]"
N#CCCn1cccc1,"[None, None, 75.5721638879962, 82.4703703250224, None, None, None, None, None, 93.0219341600275, None, 92.8625468740019, None, 118.083388602032, 117.661702554026, None, None]"
CC(C)C[C@@H]1CCCC1=O,"[87.3417226920295, None, 86.4569350020161, None, None, None, None, None, None, None, None, None, None, 94.9320715560203, None, None, None, 97.6629907240097, None, None, 97.8054352670067, None, 96.9796334230228, None, 90.0224411400029, None]"
O=C(O)C=C1CCNCC1,"[None, 111.679659257005, 107.666739202007, None, None, None, None, None, None, None, 112.728854305032, 110.366910429002, 89.490941017025, None, 96.6815666480263, None, 102.645412184022, None, None, None, None]"
C1CNN=N1,"[None, None, None, None, None, None, None, None, None, 92.3875225610241]"
O=CCN1CCCCC1,"[None, 76.0415406199882, None, None, None, None, None, None, None, 86.4255595519883, 75.9580819230206, None, 91.3257773329939, None, 99.7281228430035, None, 97.8386932439941, None, None, None, None, None]"
CCCc1cccnc1,"[89.524198994048, 77.4007251139809, 102.678670161009, None, None, None, None, None, None, 100.233895097011, None, None, 97.4151246690291, None, 88.1235989060172, None, 110.162970004018, 111.957018235019, 106.233508646023, 105.46167257601]"
CNC#N,"[79.4595821429906, None, None, None, None, None, 91.9357160809877]"
CCCC(OC)(OC)OC,"[88.9983464520202, 89.4664681659798, 87.1333897040204, 91.9281859730067, 87.5720184949831, None, None, None, None, 100.060075104021, None, None, 96.8196186280345, None, None, None, 94.939601664037, None, None, None, None, None, None, None, None]"
OO[C@@H]1CCCO1,"[45.0601662720205, None, None, None, None, None, None, None, None, 97.8926590180362, None, 96.9739858420371, None, 93.8489910220439, None]"
CCCC[C@@H]1CCCCO1,"[89.1357709229943, 87.4471442039773, 89.7513572520096, None, None, None, None, None, None, None, None, None, None, 97.0568170300063, None, 97.3310384630274, None, 98.5220505450166, None, None, 98.9537767370324, None, 97.4352049570141, None, 98.7975269960345, None, 94.6189445650262, None]"
C[C@H](O)C1CCOCC1,"[None, None, None, None, None, None, None, None, None, 100.088313008986, None, None, None, 103.943100795991, 95.5426378130126, None, None, None, None, None, None, None, None]"
CCC(C)(C)OC(=O)NN,"[90.9775098380171, 86.0710169669917, 87.9962145789822, None, 93.8151055359868, 101.43118226902, None, None, 80.53576007802, 99.4971995310158, None, None, 98.5126379100047, None, None, None, None, None, None, None, 81.9357326570168, 84.4947143590122, None]"
O[C@@H]1CCC=CO1,"[None, None, None, None, None, None, None, 103.800028743996, None, 99.5699905750104, None, 82.2909027510118, None, 112.16597873199, 109.618919701]"
COC1=CC(=O)CC1,"[70.350033989983, 109.393016461, None, None, None, None, None, None, 98.7793292350091, None, None, 121.647639722022, 93.1763013739945, None, 88.5070069050123, None]"
CC1C(=O)C(C)C1=O,"[82.3781265020413, None, None, None, None, None, None, None, None, None, None, 84.0774208740313, None, None, None, None]"
CCOC1=CC(=O)C1,"[None, 68.0439384149554, 110.431543855982, None, None, None, None, None, None, None, None, None, None, None, 89.666016027904, None]"
CC1(C)CC(=O)CC1=O,"[75.3995989129681, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.144805395015, None, None, None]"
CN1CCC=C(CO)C1,"[81.0773003449726, None, None, None, None, 98.4837724959349, 82.5519464949234, None, None, 91.7135778950135, None, None, 90.6938757700198, None, 84.5392674980067, None, 108.630593025999, 81.8798843560151, None, 103.121064005998, 76.79580643801, None]"
COc1ccc(C)c(C)c1,"[67.1145975859833, 101.649555401003, None, None, None, 103.596715828045, None, 102.856255207989, None, None, 96.4882938760149, None, None, 110.888370408041, 110.467311869034, 89.1288683240117, None, None, 90.3700811260169, None, None, 110.623561610032]"
CN(C)/C=C/C=C/C=O,"[67.5187133819974, None, 102.455904466036, None, 122.504817015998, None, 102.598976518032, None, 89.3026883170366, None, None, None, None, None, 105.932931835033, 109.940831818008, 102.543755726029, 113.140500209027, 88.5929756380093]"
CCC/C=C(/C)C1CC1,"[89.1050229820006, 72.4973697879833, 98.040751142019, None, 96.5805376990317, 104.905072092988, None, None, None, 100.203774665015, None, None, 97.632242783016, None, 82.7602794830038, None, 106.011370460013, 86.8020649520365, None, None, 92.743947673016, None, None, None, None]"
CCCC1=NCCO1,"[89.8266583319621, 80.5884708339226, 106.485139754994, None, None, None, None, None, 99.7783235630194, None, None, 97.0681121920135, None, 89.7042940770214, None, 86.0226987740067, None, 92.9667133680243, None]"
CC1(C)CC(=O)C(C)(C)C1,"[84.1182089589997, None, None, None, None, None, 74.3874268960267, None, None, None, None, None, None, None, None, None, 90.2232440200309, None, None, None, None, None, None, None, 96.4738611690157, None]"
CC1(C)CC=CC(=O)C1,"[86.1318853400521, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 82.0493117860154, None, 106.669627401027, 111.735507558043, 91.6853399900492, None]"
C[C@@H]1CC(C)(C)CC1=O,"[None, None, None, 85.6989041300038, None, None, None, None, None, 100.408970108032, None, None, None, 98.0200433450356, None, None, None, None, None, None, None, 90.5269583760132, None]"
C/C=C/O/C=C/C,"[104.387377168011, None, 74.6735710000177, None, None, None, 85.1115557060243, None, None, 109.291987512041, 107.503586862026, None, None, None, None, None]"
C/C=C/Oc1ccccc1,"[104.475228428003, None, 82.7069412179958, 76.9846866469969, None, None, None, None, None, None, 85.591600091025, None, None, 109.02968874999, 107.270781023008, 111.342059415002, 110.824364490025, 111.993413756998, None, None]"
C=CCCOC,"[None, 100.344964190016, 72.5632582329953, 86.0923522730092, 84.688614640022, 109.409959203993, None, 106.174522799993, 85.690119004026, None, 93.9770028580061, None, 95.4045858330044, None, None]"
C[C@@H]1CCC/C(=N/O)C1,"[None, None, None, None, None, None, 62.1666891209911, None, None, 100.55517970502, None, None, None, 97.9321920850077, None, 97.8167304290139, None, 84.6333938480187, None, 82.0524493310074, 86.1670258440347, None]"
CC1(C)CCC(=NO)CC1,"[86.209696456034, None, None, None, None, None, 62.1629240670006, None, None, None, 99.3560100060156, None, None, None, None, None, 97.8631660950393, None, 83.5672560570353, None, 82.0762946730186, None, None, None, None]"
O/N=C1\CCC[C@@H]2C[C@H]12,"[63.709733752019, None, None, None, None, None, None, None, None, None, 82.6423077910163, 87.4791471630035, None, 95.543265322011, None, 95.3098319740297, None, None, 106.328262505033, None, None]"
O=C=NC/C=C/CN=C=O,"[None, None, 78.0363917310525, 92.6040131660126, None, None, None, None, None, 78.1029076850272, None, None, None, None, None]"
N=c1cccco1,"[None, None, None, None, None, None, None, 100.48050613403, 114.324609691998, 110.649289479003, 115.280933408009, 110.872055174011]"
OCC(CO)CO,"[98.8238823740036, 90.9398592980052, None, None, None, None, 106.768146314028, 93.6042625120198, None, 98.6513173990113, None, None, None, None, None, None]"
C=CCOC(=O)CO,"[None, 99.1997602650177, None, 103.345084718967, None, 91.9325785359957, 92.7546153259891, 110.339300033001, None, 107.960413414014, 83.1719253869989, None, 83.1129395410052, None, 107.954765832993]"
C=NC1CCCCC1,"[None, 74.1521110209788, None, None, None, None, None, None, None, None, 83.4191639330168, None, None, None, None, 96.925040140018, None, None, None, None, None]"
CC(C)[C@@H]1C=C[C@H](O)CC1,"[87.8625551619986, None, None, None, None, None, None, None, None, None, None, None, None, 94.7664091800462, None, None, None, None, 106.315712325029, 108.764879952052, None, 103.528944856003, 97.4377149930434, None, 95.9850316580371, None]"
N=C(N)N1CCCCC1,"[None, 101.012633766006, None, None, None, None, None, None, None, 96.4908039120086, 101.782587309024, None, 90.2169689300111, None, 98.773054145025, None, 97.893286526999, None, None, None, None, None]"
O=CC(=O)N1CCCCC1,"[None, 73.3175240509814, None, None, None, None, None, None, None, None, 86.5887118920401, 90.2069287860365, None, 98.6412772550366, None, 99.4720991710435, None, None, None, None, None]"
C[C@H](O)COCCCO,"[None, None, None, 88.9801486909949, 87.1666476809721, 88.4731214189909, 88.720359964973, 96.8051859209996, 101.033969071988, None, None, None, 106.036470819985, 96.4305630479823, None, 94.5750189349944, None, 99.7274953340051, None, 92.3360668230114, None, None]"
CC(C)(CO)NO,"[84.7231276350062, None, 82.6586230250108, 97.7972776500273, 72.5369028550261, 64.0241157609743, None, None, None, None, None, None, 92.9403579900195, None, None, 81.4243128220239, 70.6255104410365]"
OCCCCOC[C@@H]1CO1,"[98.3576431870037, 88.7046722400126, 92.2463330360239, 88.1957624410491, 89.3353187850255, 83.2183610530244, None, None, None, None, 104.787100401036, 92.6391536700309, None, 97.6328702920144, None, 97.0335991970293, None, 93.9343322460425, None, 95.393290671033, None, None, 104.504721351036, None]"
CC1CCOCC1,"[None, None, None, None, None, None, None, 100.52066671, None, None, 95.5878184610055, None, None, None, None, None, None, None, None]"
OCCc1ncncn1,"[98.4141189970038, 80.8080989840102, 103.937453215006, None, None, None, None, None, None, None, 96.5516722849976, None, 91.7826038850176, None, 109.50847811703, None]"
C[C@@H]1CCNC(=O)C1,"[None, None, None, None, None, None, None, None, 100.712056955016, None, None, None, 98.9845246779904, None, 89.6296205059959, None, 107.603360792988, 92.9409854989822, None]"
C[C@@H]1NCCCC1=O,"[None, None, None, None, None, None, None, None, 101.433692305013, None, None, None, 95.241433493024, 91.2147082400246, None, 97.9359571390339, None, 88.9211628450011, None]"
C=CC1OCC(O)CO1,"[None, 99.8178566299553, None, None, None, 99.944613447992, None, None, None, 110.472959449984, None, 109.704260924999, 82.4095019519977, None, None, 98.0702440650159, 106.01262547801, None, None]"
OO[C@@H]1COCCO1,"[46.8786873539949, None, None, None, None, None, None, None, None, None, 93.9343322460068, None, 96.1500665250128, None, 96.1638717230136, None]"
Cc1cccnc1CCO,"[104.240540061989, None, None, None, None, None, 101.593079591003, 79.9358614740008, 98.6055092420199, None, 90.3154878430121, None, None, 110.367537938037, 112.529933952035, 106.647037077013, 89.4652131480543, None, 93.3796142900162, None, None]"
C=C(C)[C@H](O)[C@H](O)C(=C)C,"[None, 100.008619366009, None, None, None, None, None, None, 100.037484780007, 110.016132898032, None, 88.6256061060339, None, None, None, 105.926656745013, None, 105.858258264007, 109.989777520027, None, 88.6507064660062, None, None]"
CC1=CC(C)(C)CC(C)=C1,"[101.935071996032, None, None, 64.2751193610183, None, None, None, 102.293379634983, None, None, 86.980905017013, None, None, 109.841685396044, None, None, None, None, None, None, None, None, 81.5027514470398, None, None, 110.512492517027]"
O=C1CCCCC(=O)N1,"[None, None, None, None, None, None, None, None, None, 91.8039391909994, None, 95.1830751560287, None, None, None, None, None, 116.461277837025]"
NCCC(N)=O,"[86.8585407620366, None, 87.1697852260712, 101.175786106058, None, 96.5836752440595, None, 88.0803007850909, None, 93.0300917770783, None, None, None]"
C[C@H](N)C(N)=O,"[None, None, None, 102.977991954002, None, 100.772925328041, None, None, None, 99.1508145630343, None, 114.643384263978, None]"
O=C=C1C=CC=C1,"[None, None, None, None, None, None, None, 116.998425541024, 115.303523732023, None, None]"
OC[C@@H]1CCOCO1,"[97.8474783700076, None, None, None, None, None, None, None, 106.454391814, 94.3842561990123, None, None, 100.329903974018, None, 95.1378945080001, None, 94.9038336510203, None]"
OCC1COCOC1,"[100.15796650806, 90.0657392610362, None, None, None, None, None, None, 104.275680566043, None, None, 98.5841739360738, None, None, 94.7789593600859, None, None, None]"
CC1(C)OCC(CO)CO1,"[85.2295273980118, None, None, None, None, 86.3791238859986, None, None, None, None, 99.9163755430276, None, None, None, None, None, None, None, 97.4345774480157, 93.2691727060097, None, 104.301408435014, None, None]"
O=C[C@@H]1[C@@H]2C=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 87.4189062990129, None, None, 112.756464700998, 113.171875659019, 82.7157263440093, None, None]"
C[C@@H]1C(C)(C)C12C=CC=C2,"[None, None, 94.3164852270051, None, None, None, None, None, None, None, None, 96.4167578500172, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1=CCC[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 100.952392902016, 100.966198100017, 83.7009154740188, None, 93.9399798270282, None, None, 107.313451635043, None, None, 93.9594326060148, None, 83.7178582170117, None]"
O=c1[nH][nH]nc2nnnc1-2,"[None, None, None, None, None, None, None, None, None, None, None, 84.2644185560586, 77.7646803340607]"
C1CNCCNCCN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 90.4428721700115, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCC[C@H](C)O,"[87.3003070979913, None, 85.5790499110211, 86.4437573130137, 87.7276407270182, None, None, None, None, None, None, 94.9759971860164, None, None, None, 97.2664050360122, None, 94.9157563220259, None, 96.4412307010267, None, None, 100.791750598029, None, None, 103.644406512032]"
CCC(=O)NC(N)=O,"[86.820890221989, 89.4928235439846, None, None, 106.94259381598, 104.825378450011, None, 100.634873347997, None, None, 91.5918411489999, None, 116.116775396003, None, None]"
NOCCc1ccccc1,"[56.0359261910248, 57.7320830179871, None, 101.874831132005, None, None, None, None, None, None, 82.4182870780112, None, 94.5141505620054, None, 88.5465399720195, None, 110.76977120702, 110.840052215021, 111.16510187702, None, None]"
C[C@@H]1CCCC(C)(C)N1,"[None, None, None, None, None, 80.1441944620099, None, None, None, 100.842578827043, None, None, None, 98.6306096020279, None, 96.7129420980185, None, 98.5025977660301, None, None, None, None, None, None, None, 95.3851330540179]"
C[C@H]1CC(O)C[C@@H](C)N1,"[None, None, None, None, None, None, None, None, None, 100.892779547024, None, None, None, 99.6189362770295, None, None, 104.449500559033, 99.5950909350184, None, None, 100.888386984035, None, None, 95.8469796780289]"
O=C1OCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.2336706149935, None, 111.077250616993, 112.655435752003, 107.294626365019]"
O=C1C/C=C\CCCC1,"[None, None, None, None, None, None, None, None, None, 83.2748368630245, None, 104.620183006994, 107.032327603003, 86.3728487960144, None, 96.5341020330063, None, 94.4877951840006, None, 89.5668696060117, None]"
NCC1CCCCCCC1,"[88.1311290139982, 76.5968860849772, None, None, None, None, None, None, None, None, 98.4304342309982, None, 91.5705058430181, None, 90.941114316002, None, None, None, None, None, None, 92.2482155630192, None, None, None, None, None, None, None]"
NC(=O)N1CCCC1,"[98.669515160001, None, 90.7346638549882, None, None, None, None, None, 107.594575667011, None, 91.5943511849935, None, 97.6410279089938, None, None, None, None, None]"
C[C@@H]1C=CCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, None, None, 100.180556832038, None, None, None, 107.974846121049, 107.96041341405, 83.3545305060373, None, 99.1959952110272, None, None, 112.748307084018]"
C/C=C/N=C=O,"[105.317345505982, None, 107.543747437996, None, None, 84.6597492259879, None, None, 108.928032291997, 105.327385649992]"
O=C=Nc1ccccn1,"[None, None, 107.565710253012, None, None, None, None, None, None, 113.825740037009, 110.995046938022, 113.311182657024, 106.743673463019]"
CCC[C@H](C)C1CCCC1,"[88.2811036649763, 86.7048010569967, None, None, None, None, None, None, None, None, 100.044387379025, None, None, None, None, 96.5190418170086, None, None, 99.1752874140082, None, None, 92.1120461100063, None, None, None, None, None, None, None, None]"
CCC1(CC)CCO1,"[None, 85.5740298389981, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.040244162008, None, 93.5408841030014, None]"
OC1COCOC1,"[100.39767494599, None, None, None, None, None, None, None, 95.494947129026, None, None, 95.0638484460086, None, None, None]"
CCC1OCC(O)CO1,"[92.0041145619934, 91.1205818899769, None, None, None, 99.8266417560045, None, None, None, 100.317981303012, None, None, 99.1671297970288, None, 94.759506581028, None, None, 97.848105879006, 105.707028595032, None, None]"
CCCC1OCC(O)CO1,"[89.3001782809716, 90.1561005569864, 91.2460836899811, None, None, None, 99.826014247006, None, None, None, 100.203147156017, None, None, 97.1521983980152, None, 99.4275460320133, None, 94.6955006630112, None, None, 97.8675586580282, 105.789859783001, None, None]"
CN(C)CC1OCCCO1,"[83.4185364240184, None, 80.2238881050227, None, None, None, None, None, None, None, 90.9022087580289, None, None, None, None, None, 91.0791662960101, None, 93.0853125690102, None, None, 100.108393297007, None, None, None]"
CC(C)=C1CC1,"[None, None, None, None, None, None, 88.2403155800079, None, None, None, None, None, 96.1488115069981, None, None, None]"
C1CCOCCNC1,"[None, None, None, None, None, None, None, None, 99.103123879012, None, 96.2981586490313, None, 94.4539096980148, None, 94.8963035430393, None, 90.3556484190177, None, 93.0564471550118, 92.0223123230188, None]"
O=C1OCc2cnccc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.2242579800173, None, 106.282454348042, 107.118296336036, 114.502822248012]"
NCC(CN)(CN)CN,"[88.958813385013, 77.4383756539928, None, None, None, None, None, None, 100.235150115007, None, 88.7868759190191, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)CCC(=O)NO,"[None, 114.301391859021, 97.7477044390455, None, 91.820881934028, None, 82.7866348610086, 80.1567446420139, 113.215801289015, 93.3507488760178, None, 94.82539502604, None, 91.55732815398, 80.3016992210046]"
C=C(C(C)=O)C(=O)O,"[None, 95.3581501670147, 87.0605986599902, None, None, None, None, None, None, 94.0384987399935, None, None, 113.42978185801]"
C=CCC(=C)C(=O)O,"[None, 87.0976216910037, 89.5229439760155, None, 103.215817864973, None, 110.83816968799, 109.505340572002, None, 106.802031800014, 78.161893531021, None, 110.51939511601, None, 112.919617041014]"
C/C=C/N(CC)CC,"[100.237660151001, None, 93.8439709499853, 67.2840250160192, 79.2048134890274, None, None, 83.3658256679731, None, None, None, 103.855249536035, 88.735420181042, None, 100.081410409968, None, None, None, None, None, None, None]"
C1CN2CCNCC2CN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 82.7119612900188, None, None, None]"
CCC(OC)OC,"[90.5388810469474, 87.5318579189775, 89.0717650049776, None, None, None, 100.328021447023, None, None, 97.4822681320023, None, 94.9508968260085, None, None, None, None, None, None]"
CCOC(=O)N1CCCC1,"[None, 92.0016045259284, 99.3867579469736, None, 98.0344760519635, None, None, None, None, None, 101.384746602959, None, None, 95.8814926730131, None, 91.0396332290029, None, 97.4232822859728, None, None, None, None, None]"
CCOC(CC)OCC,"[None, None, 88.9399881149892, 87.3260349669621, None, None, None, None, None, None, None, None, None, 94.8140998640328, 97.4872882039896, None, 100.259622966017, None, None, None, None, None, None, None]"
CCCC(C)(C=O)CCC,"[None, None, 72.7766112929916, 74.7425969899861, 81.184604383987, None, None, None, None, None, None, None, None, None, None, None, 99.3214970109957, None, None, 87.9962145790178, None, None, None, None, None, None, None]"
c1cnc2[nH]ccc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.293371346986, 107.809183745004, 100.895289583017, 117.103219544009, 118.757333268007]"
CN(C)C[C@H](N)C(=O)O,"[84.2512408669848, None, 82.3630662859723, None, None, None, None, 113.83703519898, 93.4900558739871, None, None, None, None, None, 92.8255238429884, None, None, 102.181055524017, None, None]"
C1=CC[C@@H]2NCNC2=C1,"[None, None, None, None, None, None, None, None, None, None, 108.909834531007, 110.583401034027, 76.8140041990354, None, None, 92.9604382780045, 87.782234010023, None, 75.5464360190254, 112.868788812035]"
N=C(N)CO,"[None, 101.148175709985, 92.9962062909855, 91.2404361089953, 96.0038569280252, 101.429299741989, None, None, None, None]"
CC(C)CCCCN,"[87.300307098027, None, 85.649330919022, 87.4038460830153, 86.9532946210114, 81.0239620800002, 86.4726227270122, None, None, None, 94.9408566819981, None, None, None, 97.2946429410123, None, 95.5790333350277, None, 97.4490101550149, None, 90.7716868860374, None, 98.2559867290463, None]"
CCCCCCCN=C=O,"[None, 87.850632490993, 88.1386591220149, 88.1932524050197, 89.9082345020059, 82.7207464159966, 93.8232631530732, None, None, None, None, None, 97.3511187510124, None, 97.6096524590373, None, 97.563844302046, None, 97.7213490610407, None, 98.5214230360182, None, 91.2774591400445, None]"
O=C=NC1CCCCCC1,"[None, None, 92.6479387960087, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C=NC1CCCC1,"[None, None, 91.8045667000335, None, None, None, None, None, 88.2591408500317, None, None, None, None, None, None, None, None]"
O=C=NC1CC1,"[None, None, 101.055931886968, None, None, None, None, None, None, None, None]"
CCNOCC,"[85.9128846990343, 69.3472746079821, 55.4749331450144, 55.7529196319903, 88.4756314550202, 101.029576509035, None, None, 93.6833286460342, None, 79.1062945760621, 94.7714292520335, None, 101.224731808042, None, None]"
CO/C=C/c1ccccc1,"[59.0052987790542, 100.418382743044, None, None, None, None, None, None, None, None, 97.8117103570622, None, None, 107.532452275954, 104.048522308046, 109.69045572707, 110.852602394953, 111.467561215077, None, None]"
C=COC(=C)C,"[None, None, 78.6657832579972, None, 102.804171961013, 113.21768381601, None, None, 116.035826735029, None, 90.6436750500039, None, None]"
C=CC(=C)OCCC(C)C,"[None, 114.22295323404, None, None, 67.0204712360069, 87.3134847869937, 86.6175773060386, 86.9526671120486, None, 112.08377505302, None, 109.141385352029, 111.755587846028, None, 94.465204860022, None, 98.1700179960493, None, 94.0159084160149, None, None, None, None, None, None]"
C=CC(=C)OCC,"[None, 114.244288539987, None, None, 68.0721763199912, 89.4281901170051, 112.103227832006, None, 109.174643329016, 111.747430229013, None, 95.261513781009, None, 101.544761398018, None, None]"
O=C=NC1CC(N=C=O)C1,"[None, None, 93.8929166520044, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCCOC,"[89.2160920749699, 87.5990013819506, 87.4609494020138, 88.5032418509862, 85.6035227619593, 85.499983776971, 85.4635882550272, 100.085802972992, None, None, 97.0430118320055, None, 96.9978311840126, None, 96.9394728470172, None, 98.1568403070113, None, 93.4950759460101, None, 95.1592298139105, None, None]"
C=C(C)N=C=O,"[None, None, 105.531326075048, None, None, 113.300515004015, None, 90.1648856829999, None, None]"
NCCON,"[86.6966434400173, None, 56.9552268759867, 55.2917005170133, 98.3714483850045, None, 89.0140341770163, None, 94.3635484020289, None, 80.5539578390098, None]"
C=C(CC)N=C=O,"[None, None, 79.1633978949536, 105.971209884007, None, None, 113.144892772016, None, 86.2799774639992, None, 99.71933771699, None, None]"
C=C(OC)c1ccccc1,"[None, 94.6176895470293, 64.8241897360232, 114.281939079999, None, None, None, None, None, None, 111.32699919904, None, 97.546274050019, None, None, 110.033075641025, 111.04838520303, 111.265503317017, None, None]"
CCc1ccc(C)cc1N,"[77.4578284329794, 101.387256638988, None, None, None, 102.459669519991, None, None, 105.013631149999, None, 98.5076178380174, None, None, 86.3176280040112, None, 110.322357290008, 111.844694124017, 89.7074316220135, None, None, 111.421125549016, 90.6443025590023, None]"
CCc1ccc(C=O)cc1,"[77.8437464680395, 101.451890066003, None, None, None, 99.7563607479322, None, None, None, None, 100.323628884034, None, None, 85.6549785000434, None, 110.937943618988, 111.537214714044, 90.0048708880116, None, None]"
C[C@@H]1CC=CC=C1C=O,"[None, None, None, None, None, None, 100.809948359019, None, None, 100.727744680012, None, None, None, 73.6068057000358, None, 108.916109621027, 110.762868608037, 110.264626462011, 90.1203325440411]"
CCCC[C@H](N)C(N)=O,"[89.2499775609913, 86.6094196889878, 88.2352955080206, None, None, None, 102.26702425705, None, 98.9468741380498, None, None, None, None, 96.3276515720281, None, 96.5027265830498, None, None, 98.3281502640425, None, 114.58188838199, None]"
N#CCCCNCCCN,"[None, None, 84.7319127609483, 84.1069137970282, 84.1000111979743, 83.3965736089668, 81.8158784379627, 81.4437656010104, 86.8585407620009, 92.4032102859845, None, 99.8122090490052, None, 90.9348392260178, None, 93.4913108919839, 91.121209399011, None, 97.901444144014, None, 90.634262414992, None, 98.6255895300049, None]"
O=C[C@H]1CC[C@@H](C=O)C1,"[None, None, None, None, None, None, None, None, None, 89.5900874390244, None, 96.6577213060152, None, 96.6596038330461, None, None, 89.5988725650379, 96.8252662090202, None]"
CC[C@@H]1CCCCNC1=O,"[90.1366477779642, None, None, None, None, None, None, None, None, None, 99.6245838580152, None, None, 97.3329209900226, None, None, 99.2505884939964, None, 97.1233329840167, None, 98.1505652170271, None, 92.8776070899996, None, 106.461921922017]"
CCCC=N,"[89.7105691669699, 78.3219083259737, 92.7037870969926, None, 100.064467666993, None, None, 96.9877910400023, None, 87.2601465220036, None, 94.3955513610016, 88.4360983879952]"
CCC=N,"[79.9251938209921, 92.333556786982, None, 100.483643678969, None, None, 86.5730241669906, None, None, 88.6337637229955]"
C[C@H](C#N)NN(C)C,"[None, None, None, None, 63.7235389500198, 65.2753687069541, None, 102.758991312985, None, None, None, 80.5495652759852, 93.7172141319843, None, None, None, None, None]"
CC(C)C=N,"[77.1534865679987, None, 90.7610192330108, None, None, None, None, 82.4810379779954, None, None, None, 94.4394769909977, 88.4982217789988]"
COC(=O)CCNN(C)C,"[92.6015031299476, 101.187708776992, None, 94.7984121390368, 78.920551911996, 65.5044094920179, 63.590507041999, 64.1910331549809, None, 98.0972269520548, None, None, 93.9694727500251, None, 90.4027115940059, None, 80.8294342900276, 93.0012263630442, None, None, None, None, None]"
CCC1=CC(=O)C=CC1=O,"[74.2933005460504, 104.434440342999, None, None, None, None, None, None, None, None, 100.289115889014, None, None, 80.8884201360214, None, 111.777550661044, 111.852851741032, 111.742410157025]"
C[C@H](O)c1cccnc1,"[None, None, None, None, None, None, None, None, None, 101.724856481027, None, None, None, 104.530449220042, 111.223460214016, 112.002826392046, 106.277434276019, 105.554543908025]"
Nc1ccc2cc[nH]c2c1,"[104.682306398015, None, None, None, None, None, None, None, None, None, None, 88.7291450909865, None, 111.945723073011, 111.213420070005, 117.881330704007, 117.349830580993, 88.6318811960181, 113.004330756014]"
CC1=CCC(C)(C)CCC1,"[98.4461219559943, None, None, None, 86.329550674981, None, None, None, None, None, 85.8507613080128, None, None, 106.316339834028, 84.9640910910042, None, None, None, None, None, None, None, 97.1434132720017, None, 96.0684903550047, None, 86.3979491560224, None]"
CCOC[C@H](CO)OCC,"[87.5557032609886, 87.0285957009639, 85.3983273190136, None, None, 96.7756929980027, None, 85.0569624229838, 86.8892887030303, 101.272422492028, None, None, 93.752982145001, None, 92.579540315003, None, None, 94.0661091360308, None, 106.514632678026, 92.956673224014, None, 101.066599540013, None, None]"
CCc1[nH]cc(C)c1CC,"[74.2029392500288, 108.032576948975, None, None, None, 108.550271873988, None, 106.739908408993, 77.2212575399703, None, 99.4589214820055, None, None, 83.3275476189984, None, 89.6139327809998, 117.782184282007, 89.0861977120125, None, None, 88.2472181790262, None, 99.5122597470135, None, None]"
NOC1CCCCC1,"[57.0738260770083, 59.1232704709704, None, None, None, None, None, None, 81.9143973509993, None, 94.643417416, None, None, None, None, 97.6460479810168, None, None, None, None, None]"
N#CC(=O)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 91.48892967301, None, 100.732764752, None, 97.855635986987, None, None, None, None, None]"
C[C@H](CO)NN,"[None, None, 95.7177128240699, None, 65.619243639049, 102.232511262065, None, None, None, 91.291264338081, None, 100.032464708056, 76.7098377050844, 76.9771565390872, None]"
CNc1ccccc1N,"[68.3407501719908, 102.536225617976, None, None, None, None, None, None, None, 91.465711840033, None, None, 82.8995864810088, 110.567085800032, 111.343941942033, 111.618163375018, 111.319469091023, 83.3181349840222, None]"
CC(C)/N=C(\N)N=C(N)N,"[76.3960832050205, None, 82.4308372580152, None, 101.327015774997, 98.065851502027, None, None, None, None, None, None, 87.9303261340058, None, None, None, 102.043003544009, None, 105.088932230023, None, None, None]"
CO[C@@H]1C=NC(N)=NC1=O,"[85.8934319200121, None, None, None, None, 118.401535665013, None, None, None, None, 96.3734597290195, None, None, None, 102.743931097023, 112.201119236009, None]"
N#CC=C1CCNCC1,"[None, None, None, None, None, None, None, None, None, 106.530320403022, 84.4037255539922, None, 91.5491705370006, None, 95.4736118230085, None, None, None, None]"
C[C@@H]1NCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 102.032335891036, None, None, None, 96.6125406580223, 91.6181965270403, None, 98.154957780016, None, 99.0284503080222, None, None, 103.884742459032]"
CC(CO)(CO)C(=O)O,"[80.1140740299789, 76.3032118730053, None, None, None, 90.2859949200509, None, 109.237394229001, 101.082287265009, None, None, None, None, None, None, None, None, None]"
Oc1ccc2c(c1)NCC2,"[112.178528911994, None, None, None, None, None, None, None, None, None, None, 85.1648939709966, 112.243789848008, 110.849464849997, 112.913969459992, 84.9835438699908, None, None, 84.1276215940116, None]"
Oc1cccc2c1NCC2,"[111.963920834001, None, None, None, None, None, None, None, None, None, None, 77.0016293900254, 113.102849669015, 111.615653339024, 111.972078451016, 78.3852867350277, 90.4045941210011, None, 85.0607274770099, None]"
NC(=O)[C@@H]1CC=CCC1,"[101.342703499993, None, None, None, None, None, None, None, None, 111.958273253015, None, None, 82.6743107500069, None, 107.811066271999, 107.645403896025, 83.3457453800238, None, 97.7953951229964, None]"
N#Cc1cnc[nH]c1=O,"[None, None, None, None, None, None, None, None, None, 108.990783192017, 107.659209094026, 107.519902096021]"
COc1cncc(OC)n1,"[71.5197107660261, 104.696739105015, None, None, None, None, None, None, None, None, None, None, None, 109.128207663027, None, None, None, None]"
COc1nccnc1N,"[64.2556665819961, 104.844203720035, None, None, None, None, None, 109.601349449045, None, 97.6918561380438, None, None, 109.48024021203, 108.546506820033, 96.8076959569932, None]"
O=CNC(NC=O)NC=O,"[None, 100.287860870981, None, None, None, None, None, None, None, 92.4816489110005, 114.435678785003, 79.7720816249863, None, None, None, None]"
COc1cncc(=O)[nH]1,"[54.6560339000487, 105.97622995603, None, None, None, None, None, None, None, 98.9901722590475, None, None, 110.121554410016, 107.406950476021, 85.9335924960177]"
Cn1ccnc(N)c1=O,"[73.6714391269796, None, None, None, None, None, None, None, None, 92.6774317190413, None, None, None, None, None, None]"
C/C(NO)=C(/N=O)C(C)C,"[98.3105800120512, 83.4323416220192, 32.2947506850047, None, None, None, None, 76.7311730110305, None, 71.7073359570161, None, None, 60.0042931070289, 68.4467991930441, 89.4219150270209, None, None, None, None, None, None]"
CC/C(N=O)=C(/C)NO,"[78.729789176014, None, 60.1272848710037, None, None, 101.160725890025, 86.6721705890078, 30.1712602290155, 99.46331404503, None, None, 90.1397853230276, None, 75.5646337800508, None, None, 57.2846691010467, 69.6208685320404]"
CN1C(=O)NC=C[C@@H]1N,"[94.9534068619665, None, None, None, None, None, None, None, None, 93.0125215250156, None, None, 97.8945415449958, 111.07034801801, None, None, 101.977742607995, None]"
CCn1cccc1C(=O)O,"[84.8549045250302, 85.9141397169955, None, None, None, None, 118.451108876031, None, 110.420876203009, None, 101.379726531043, None, None, 91.7474633809993, None, 117.491020106029, 117.983614671034, 117.909568609042, 111.59933810503]"
COc1c(C)occc1=O,"[64.6221318379983, 101.349606099047, None, None, None, None, None, None, None, None, 96.9921836029912, None, None, 86.7317839439999, None, None, 111.504584246019, None]"
CN[C@@H]1CCC=CO1,"[87.0781689119815, None, None, None, None, None, None, None, 95.6072712400278, None, None, 97.2049091540248, None, 98.7172058440233, None, 82.7690646090173, None, 112.11577801201, 108.354489066018]"
CC1=CC(C)=C(C)C1,"[106.946358870006, None, None, 106.212800849004, None, 106.719200612009, None, None, 81.4544332540192, None, None, 113.686433039004, 85.9166497529534, None, None, None, None, None, 77.7646803340251, None]"
CC1=C(C)CC=C1,"[106.381600770006, None, 106.855370064987, None, None, None, None, 86.4443848220122, None, None, None, None, None, 81.8541564870087, None, 114.445718929013, 113.430409367008]"
CC/C(C)=C/C#N,"[None, 99.2185855350059, 102.238786352014, None, None, None, 100.15169141804, None, None, None, None, 86.8616783070287, None, None, 106.760616206047]"
NC(=O)c1cncnc1N,"[101.128095422036, None, 106.23225362799, None, None, None, None, None, 112.706263981017, None, 111.004459573034, None, 102.096341809017, 106.362147991019, 111.932545384045, None]"
NC(=O)c1cnc[nH]c1=O,"[None, None, 108.564704580987, None, None, None, None, None, None, None, 120.254569742043, None, 110.113396793036, 107.321609252022, 107.979238684038]"
CC(C)=C(C)C#N,"[None, None, None, 96.691606792001, None, None, 84.3340720550254, None, None, None, None, None, None, None, None]"
C=C(C)CC#N,"[None, 100.882111893997, 90.7748244310116, None, None, 110.752828464009, None, 88.7768357750088, None, None, 81.1005181780031, None]"
CC(C)=CCC#N,"[97.9447422650117, None, None, 92.9152576300115, None, None, 87.8336897480001, None, None, None, None, None, None, 77.9585806150349, None]"
CCn1ncc(C#N)c1N,"[85.1768166420378, 82.1026500509877, None, None, None, None, None, None, 115.245165395028, None, 100.097725643998, None, None, None, None, 116.056534532012, 87.0706388040362, None]"
Oc1cccc2ccoc12,"[113.903551152991, None, None, None, None, None, None, None, None, None, None, 86.5403936989838, 113.619917084993, 111.299388803002, 112.968562742997, 118.613006198014, 117.598951654006]"
CC[C@@H]1CNCCN1C,"[88.0683781139783, None, None, None, None, None, None, 79.2468565919926, None, 98.6237070030097, None, None, 95.9448710820315, None, None, 90.1768083540055, None, 94.8492403680154, 92.6548413950269, None, 92.0185472690283, None, 91.9244209190163, None, None]"
CCc1ccccc1OO,"[78.5559691830248, 103.025055128991, None, None, None, None, None, 83.6067891240068, 22.9203937339879, None, 100.318608812046, None, None, 86.9601972200296, None, 110.915353295045, 111.89614986203, 111.128078846007, 112.003453901044, 83.5766686920115]"
O=C(O)C1C=CCC=C1,"[None, 110.297884438998, 68.9048807629933, None, None, None, None, None, None, None, 67.5808367730189, None, None, 75.7290411380281, None, None, None]"
C[C@]1(N)CCCO1,"[None, None, None, None, None, None, None, 101.540996343992, None, None, 100.593457753995, None, 97.125215511012, None, 95.9850316580014, None, 91.8202544249939, None]"
C=C[C@H](O)CCC,"[None, None, None, None, 88.99395388896, 88.3356969479811, 109.466435013993, None, 107.480996538012, None, 104.261247859008, 98.3344253540266, None, 96.1431639259945, None, None, None, None]"
CC(C)[C@H](O)[C@@H]1CO1,"[88.3131066240025, None, None, None, None, None, None, None, None, None, None, 94.6785579200183, None, None, None, None, 106.047765982028, None, 103.11227888002, None]"
C/C=C/[C@H](O)CCCC,"[101.692853522037, None, None, None, None, 89.3252786410152, 87.0336157729869, 89.3190035510311, 86.9928276880186, None, None, 106.311947271003, 108.805668037021, None, 104.344706556012, 98.4266691770078, None, 96.716707152009, None, 97.105135223027, None, 100.119060950015, None, None]"
C=C[C@H](O)C(C)C,"[None, None, None, None, 88.8031911530849, None, 109.473337613083, None, 106.999069626087, None, 104.443225469013, 95.5821708800555, None, None, None, None, None, None]"
C/C=C/[C@H](O)CCC,"[101.640142765992, None, None, None, None, 89.024074320991, 88.7059272579738, 86.9965927420091, None, None, 106.263629078018, 108.835788469016, None, 104.265012912999, 98.4718498250007, None, 96.5096291819967, None, 100.161104053016, None, None]"
C/C=C/[C@H](O)CC,"[101.64704536501, None, None, None, None, 90.8915411049845, 87.013535485002, None, None, 106.261119041989, 108.786215257998, None, 104.336548938997, 98.2258662970153, None, 99.7431830590012, None, None]"
COCCCCCO,"[83.5446657328783, 85.9072371179772, 86.2165990549809, 87.7646637579961, 87.9962145789822, 86.0659968949687, 95.2445710379804, 95.1573472870223, None, None, 93.2647801429851, None, 93.5176662699887, None, 92.5054942530116, None, 93.6318729080214, None, 89.4363477339845, None, 103.437328541984]"
C[C@@H]1C(=O)C[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, None, 100.853246480016, None, None, None, 91.9281859730067, None, None, 105.095834829042]"
ON1CCCCC1,"[None, None, None, None, None, None, None, 71.2128588650161, 93.7680423609986, None, 98.6111568230057, None, 98.6199419490192, None, None, None, None, None]"
Nc1nc(N)nc(CO)n1,"[115.830003783014, None, None, None, None, None, 98.9857796960229, None, None, None, 111.703504599017, None, None, None, None, None, 107.30843156302]"
CCCC1CCC1,"[89.1338883960347, None, 88.8766097060422, None, None, None, None, 100.07325279306, None, None, 97.2268719690407, None, 97.150943380054, None, 96.7989108310511, None, None, 98.5766438280571, None, None, None]"
CCC1CCC1,"[None, 88.6550990289773, None, None, None, None, 100.055682540997, None, None, 96.8817420190025, None, 96.8572691679929, None, None, 98.5967241160064, None, None, None]"
C=C[C@H](C)COC(C)=O,"[None, None, None, None, 94.2938949029551, 99.8944127280117, 94.7664091799749, None, 109.397409024025, None, 105.843198048045, None, 100.440973066987, None, None, 96.7405524939844, None, 97.2958979590091, None, None]"
CC(=O)OC(C)(C)C(C)C,"[None, None, 99.1683848149899, 92.2256252389692, 86.4330896599693, None, 82.5494364588941, 87.3800007410042, None, 97.2588749279955, None, None, None, None, None, None, None, None, 95.9486361359863, None, None, None, None, None, None]"
C=C[C@H](C)CCCC,"[None, None, None, None, 88.4373534060098, 87.2287710719936, 89.1363984319927, 109.426901947022, None, 106.446861706019, None, None, None, None, 97.3950443810441, None, 97.092585043023, None, 96.9576706080426, None, 100.060075104021, None, None]"
CC(C)Cc1ccncc1,"[88.403467920024, None, 77.0091594979351, 102.005980512995, None, None, None, None, None, None, None, None, None, 95.056318337992, None, None, None, 88.656354046992, None, 112.066832309991, 105.850100646992, None, None]"
Cc1nc(CO)ccc1O,"[None, None, None, 98.1298574200081, 86.6144397610108, None, None, None, None, None, 90.3016826450113, None, None, 78.9538098889834, None, 103.684567088002, 112.362389048994, None, 85.2740805370063]"
O=C1C=CC(=O)N1O,"[None, None, None, None, None, None, None, None, 116.973325180909, None, 80.609178631013]"
CCNCCNC(C)=O,"[82.7759672080356, 81.5366369329899, 84.2393181959793, 75.7735942770226, 98.1505652170271, 99.9251606689697, 89.1916192240317, None, 100.350611771037, None, None, 90.6166921630363, None, 92.1101635830467, 90.4271844450154, None, 89.7105691670412, None, 105.669378054985, 97.3737090750267, None, None]"
CCCNCCNC(C)=O,"[89.3491239830264, 80.9442684369874, 81.6784539669886, 84.8423543449905, 75.8005771639902, 98.1524477439867, 99.9276707049991, 89.2041694040356, None, 99.222350589032, None, None, 97.1873389019978, None, 91.0879514220236, None, 91.496459780991, None, None, 89.6948814420095, None, 105.665613000994, 97.3655514579759, None, None]"
CNCCNC(C)=O,"[81.470748487978, 84.41251067997, 75.7723392590258, 98.1744105590383, 99.9810089699714, 89.2449574889683, None, 91.8798677800217, None, None, 91.8936729780226, 91.8378246770209, None, 89.7074316220135, None, 105.869553426014, 97.3749640930235, None, None]"
CCN1CCN=C1C,"[None, 75.0469388550024, None, None, None, None, 104.394279766994, None, 99.6672544700145, None, None, None, None, 88.5076344140107, None, 83.8276722920198, None, 93.5264513960022, None, None]"
CC[C@H](C)NC(=O)C(N)=O,"[90.3569034370145, None, None, None, 108.493168554989, None, 88.1392866309776, 110.624189118995, None, 99.8875101289935, None, None, 97.9158768510133, None, None, 100.862031605994, None, None, 113.987637358992, 118.016245139023, None]"
CC(=O)NCCNC(C)C,"[89.1978943139801, None, 98.1003644969755, 98.1731555410058, 74.9716377750142, 84.2983040420087, 80.6957748730084, 81.9288300579985, None, 97.3605313860242, None, None, 106.73300581001, 89.8542687279994, None, 89.5794197860156, None, 92.0198022870251, 90.0406389010283, None, None, None, None, None, None]"
CC1=NCCN1C(C)C,"[103.736022826015, None, None, None, None, 74.3943294950093, None, None, None, 93.6086550750087, None, None, 83.7473511400086, None, None, None, 91.9030856129988, None, None, None, None, None, None]"
CC(=O)NCC#N,"[91.138779650931, None, 97.939094684026, 87.2143383649944, None, None, 97.4885432220221, None, None, None, 82.9309619309653, None]"
O=c1[nH]ncn2cncc12,"[None, None, None, None, None, None, None, None, None, None, None, 106.831524723011, 113.336283017032, 116.558541732029, 117.144007629013]"
CCO[C@@H]1CCCCO1,"[87.6297493230157, 90.7039159139588, None, None, None, None, None, None, None, 101.136880548014, None, None, 95.4886720390062, None, None, 99.7827161260084, None, 98.0175333090063, None, 98.5615836119882, None, 95.8425871150044, None]"
CCOC(COC)OCC,"[None, None, 88.7191049470119, 83.0338734069551, None, 86.1626332809744, None, None, None, None, None, None, None, None, 92.9140026120147, 95.2144506060208, None, 95.4667092240259, None, None, None, None, None, None, None]"
CC(C)N(CC#N)CC#N,"[82.3116105480308, None, 83.6438121550203, 71.8353477930139, None, None, None, None, None, None, None, None, 91.6991451880143, None, None, None, 82.4170320600144, None, None, None]"
CCCCOC(=O)OC,"[89.1018854370085, 88.6977696409587, 89.0077590869965, 94.4206517209918, 105.051281689976, None, 103.341947174011, 92.9579282419751, 100.324256393032, None, None, 96.9288051940085, None, 98.2352789320273, None, 96.4217779220045, None, None, None, None]"
Cc1noc2ccccc12,"[110.117161847027, None, None, None, None, None, None, None, None, None, None, 91.8779852530265, None, None, 113.934926603019, 111.200242381003, 112.002198883011, 112.094442706028]"
CC1(C)CCCOC1=O,"[76.5736682520002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5391221050293, None, 96.6294834010152, None, 93.9569225700211, None]"
CC1(C)CCNC1=O,"[81.2906534050046, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.2281269870018, None, 91.7568760160112, None, 108.705266596989]"
Cn1cc2ccccc2n1,"[84.2863813709674, None, None, None, None, None, None, None, None, None, None, 93.3789867810178, None, None, 118.310546860029, 111.162591841027, 111.290603677025, 110.820599435998, 112.595194888012]"
CC12CC1(CN)C2,"[104.382984605022, None, None, 96.4048351790116, 79.9007209700182, None, None, None, 93.6375204890071, None, None, None, None, 86.3458659090112, None, 99.5561853770096, None, None, None]"
OCc1ccc(O)cn1,"[86.6307549950053, 97.8474783700076, None, None, None, 112.857493649992, None, None, None, 103.571615468002, 78.9512998530254, None, None, 111.402300278992, 87.4916973430075, None]"
CN(C)C1=CCCC1,"[69.688639504012, None, 99.5392426340167, None, None, None, None, None, 91.1111692550363, None, None, None, None, None, 112.658573297031, 82.6178349400068, None, 94.9665845510045, None, 86.0076385580091, None]"
C=C/C=C(\C)CC,"[None, 114.556788021982, None, 98.1775481040303, 95.9109855959744, 70.1216207140246, 110.179912747011, None, 96.9156275050418, None, 83.3921810460136, None, None, None, None, 99.7996588690369, None, None]"
O=C1[C@@H]2C=CC[C@@H]1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.465308813016, 108.269775351018, 89.216719584004, None, None, 98.8376875720045, None, 95.6599819960017, None, 96.9068423790283, None]"
OCC1=CCCCC1,"[82.652975444025, 96.810833502021, None, None, None, None, None, None, 102.743303588024, 81.8874144640317, None, 107.98237622903, 83.1098019960488, None, 97.3172332650266, None, 97.2595024370296, None, 84.9596985280153, None]"
OO[C@@H]1C=CCCC1,"[43.9250024909973, None, None, None, None, None, None, None, None, None, 108.333153760036, 108.02504684103, 83.4863073960256, None, 97.2337745680233, None, 98.8533752970362, None]"
Cc1cnccc1C#N,"[107.647913932019, None, None, None, None, None, None, None, None, 89.7984204270334, None, None, 106.549773182009, 107.103236120003, 113.872803211997]"
CC1=CC=CC(=O)C1=O,"[106.591816284974, None, None, None, None, None, None, None, None, 80.4146508410048, None, None, 109.630842372006, 109.054161601035, 112.45086781802]"
CC[C@H](C)C1CCCC1,"[88.45931622099, None, None, None, None, None, None, None, None, 99.2054078460035, None, None, 96.3006686850249, None, None, 99.1928576659995, None, None, 92.1453040869936, None, None, None, None, None, None, None, None]"
CC(=O)C(CO)(CO)CO,"[85.722749472015, None, 79.6315196089845, 77.7634253159926, 96.0766479719841, None, None, None, None, 94.9402291729997, None, None, 92.6636265210404, None, 105.908458984059, None, None, None, None, None, None]"
NNC(=O)C1(N)CCCC1,"[82.5205710450026, 82.759024465007, None, 82.8713485759731, 80.036262913997, None, None, None, None, None, 86.298802734023, None, 82.6372877189933, 98.121699802993, None, None, None, None, None, None, None, None, None]"
C[C@H](O)C(C)(CO)CO,"[None, None, None, 90.0067534150425, 89.0830601670204, None, None, None, 100.057565068028, None, None, None, 107.350474666021, 104.845458738032, None, None, None, None, None, None, None, None]"
Nc1cc(N)nc(N)c1,"[107.502959353028, None, None, 106.731750792013, None, None, None, None, None, 98.3984312720077, None, 114.439443839029, 96.2881185050209, None, None, None, None]"
COC(=O)O,"[92.3630497099789, 103.468076483014, None, 113.048883895044, 99.1024963700493, None, None, 111.160709314032]"
O=c1ccnc2nc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, 116.240394669012, 106.566715925038, 116.19897907501, 84.6471990460196]"
Cc1cc(C(=O)O)[nH]c1C,"[108.961917777983, None, None, 118.542725189978, None, 110.797381602986, None, None, 110.786086441014, None, 89.9590627309845, None, None, None, 111.353982086007, 92.551302410003, 85.3656968510247, None, None]"
CNCCC(N)=O,"[80.4573214530041, 82.9246868409811, None, 86.8742284870327, None, None, 91.7700537050136, None, None, 90.6712854460412, 87.6956377679563, None, 93.0733898980046, None, 112.120170574999, None]"
CNC(=O)CCN,"[None, 97.9842753320189, None, 87.7263857090214, 78.3306934520228, 86.7644144120246, 92.6843343180595, None, None, 106.826504651024, 92.7790881770343, None, 87.8763603600351, None, 96.4048351790473, None]"
CN(C)C1CCNCC1,"[78.2296645030282, None, 77.6849866910479, None, None, None, None, None, None, 90.1178225080474, None, None, None, None, None, 90.3060752080358, None, None, None, None, 94.7199735140208, None, None, None, None]"
CCNCCCOCC,"[82.3668313399628, 83.6174567769798, 82.6002646879441, 81.610682995017, 85.7334171250237, 85.8149932949961, 85.0582174409806, 87.3925509209725, 100.269035600993, None, None, 90.3041926810049, None, 93.9475099350092, 90.2878774470104, None, 98.7090482270082, None, 93.638775507004, None, 93.6149301649928, None, 101.259244803026, None, None]"
CC1(C)CC(=O)N1,"[88.3325594030604, None, None, None, None, None, None, None, None, None, None, None, None, 100.186831922094, None, 108.51764140607]"
Cc1c(C)c1=O,"[91.2937743740033, None, None, None, None, None, 91.9739941299981, None, None, None, None, None]"
O=NN(O)C1CCCC1,"[None, 32.8770790369969, 51.5191164090143, 75.9034886400514, None, None, None, None, None, 81.2084497260338, 78.6318977720114, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCC=C1C#N,"[None, None, None, None, None, None, None, None, None, 100.42403032403, None, None, None, 97.4276748490331, None, 96.8829970370171, None, 80.2847564780117, None, 109.108127375006]"
CC1=C(C#N)CCCC1,"[103.322494394917, None, None, None, None, None, None, None, None, 86.7587668310031, None, None, 85.1648939709966, None, 97.5525491400032, None, 97.6102799680001, None, 81.8070933120205, None]"
O=NN(O)C1CCCCC1,"[None, 34.5895510979893, 52.5381910250096, 79.9113886229913, None, None, None, None, None, None, 79.9992398829835, 83.0916042349877, None, None, None, None, 97.9485073190022, None, None, None, None, None]"
C1=C(C2CCCC2)CCC1,"[None, 99.8755874580236, None, None, None, None, None, None, None, None, None, 112.089422634041, 79.6064192490122, None, None, None, None, None, None, None, None, 85.1699140430196, None, 95.1975078630279, None, 83.7887667340467, None]"
CN(C)/C=N/C#N,"[89.0303494109751, None, 110.663094677004, None, None, None, 92.163501848019, None, None, None, None, None, 106.546635637017]"
CC1=C[C@@H]2C[C@H](C1)C2(C)C,"[102.787856726983, None, None, None, None, None, None, 90.4259294270186, None, None, None, 86.3678287239914, None, None, 109.212921377991, None, 100.673778906006, None, None, 85.7440847779967, None, None, None, None, None, None, None]"
CCCCOC(=O)CCO,"[89.2549976330143, 88.5917206200125, None, 91.5792909689959, 102.467199628008, None, 93.4047146500242, 82.7652995550268, 94.9697220960323, None, None, None, 97.01916649003, None, 98.1719005230089, None, 96.1180635660222, None, 93.5772796250166, None, 93.9098593950329, None, 104.002086642021]"
CC1=CC2CCC1CC2,"[102.886375640055, None, None, None, None, None, None, None, None, None, 86.1852236050244, None, None, 110.211288197039, 102.506732695015, None, None, None, None, 102.590818901017, None, None, None, None]"
C=C[C@H](C)C/C=C/C,"[None, None, None, None, 100.317353794014, None, 101.22159426305, 109.383603826024, None, 105.684438271018, None, 100.326766429062, None, None, 84.5926057630504, None, 106.534712966047, 106.262374060021, 86.6037721080378, None, None]"
C=C[C@H](C)[C@H](C)C=C,"[None, None, None, None, None, None, None, 109.462669960003, None, 105.894026276988, None, 100.838186264019, None, None, None, 100.866424169019, None, None, 105.875201007, 109.44572721701, None]"
CC1=NC(=C(C)C)C(=O)O1,"[110.571478362985, None, None, None, 102.360523098028, None, None, None, None, None, 88.5898380930172, None, None, None, None, None, None, None, None]"
CCCOC(=O)CCO,"[90.398319031017, None, 91.7775838129946, 102.081909102018, None, 93.4178923390266, 82.7238839610244, 94.9119912679997, 100.231385061053, None, None, 98.0219258720309, None, 96.3778522920441, None, 93.5735145710261, None, 93.9079768680377, None, 103.965063611043]"
C=CCCCCCC=C,"[None, 99.2562360750178, 74.4037421299855, 87.9554264940138, None, None, None, None, 109.513498189017, None, 105.564584051999, 83.9908246320003, None, 97.4508926820101, None, 97.0737597729992, None, None, None, None, None, None, None, None]"
ONC1CCCC1,"[64.4985125649894, 68.3426326989861, None, None, None, None, None, 72.3191572320052, 79.6227344830067, 91.1852153169921, None, None, None, None, None, None, None, None]"
CC1(C)NN1,"[96.2906285409968, None, None, None, None, 99.2675312370071, None, None, None, None, None, 84.7777209179932, None]"
CCC1(C)NN1,"[88.0721431680045, 94.2650294889923, 96.1883445739875, None, None, None, 99.7030224829956, None, None, 96.2291326590272, None, 98.7586214380257, None, None, None, None]"
c1cc(C2CC2)ccn1,"[None, None, 111.252953136977, None, None, None, None, None, None, None, 105.966817321018, 111.251698119016, None, None, None, None, None, None, None]"
CC(=O)O[C@H](C)C(C)=O,"[96.8221286639925, None, 99.7996588689656, None, None, None, 87.6190816699713, None, 97.4000644529958, None, None, None, 101.115545241996, None, None, 95.2276282950232, None, None]"
C#CC#CC,"[None, 162.343480899003, None, None, 128.417206814016, 88.0294725560052, None, None]"
CC[C@H](C)C(C)(C)O,"[87.4898148160479, None, None, None, 83.4354791670113, None, 95.0556908290292, 99.640271583047, None, None, 95.5194199800356, None, None, 98.5264431080412, None, None, None, None, None, None, None, None, 104.663481128027]"
C=CC#CC(C)(C)C,"[None, 136.308132488997, None, 119.149526393015, 72.0631335599738, None, None, None, None, None, 101.568606740029, None, None, None, None, None, None, None, None]"
C#CC#CC(C)(C)C,"[None, 162.029726398975, None, None, 72.7835138920099, None, None, None, 101.67528327001, None, None, None, None, None, None, None, None]"
C=C(C)CCC(=O)OCC,"[None, 99.0159001280182, 97.0731322640365, 73.5365246919992, 93.4800157300124, None, 102.149052565026, 94.2938949029908, 90.7723143950001, 111.204007435029, None, 88.7573829960222, None, None, 86.653972828018, None, 92.3479894940169, None, 96.7694179080185, None, 101.488285588018, None, None]"
C/C=C(/C)C(C)C,"[99.1181840950097, None, 96.6589763239763, 93.2566225260057, None, None, 84.9239305150343, None, None, None, 87.0618536780227, None, None, 86.3734763050128, None, None, None, None, None, None]"
COC(=O)Cc1ccco1,"[93.6249703090032, 101.210926610005, None, 78.0445493480319, 105.341818357027, None, None, None, None, None, 98.6833203580375, None, None, 78.2001715799243, None, 118.639361576019, 118.22144058204, 117.910196118041]"
NC(=O)Cc1ccco1,"[103.505099513991, None, 73.2384579170027, None, None, None, None, None, None, 114.202245437021, None, 82.1409280999981, None, 118.657559337009, 118.449853857998, 118.146767011014]"
CC1(C)C(=O)C(C)(C)C1O,"[None, None, None, None, None, None, None, None, 97.868186166991, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7959021030074, None]"
C[C@@H]1CCC[C@H](CCO)C1,"[None, None, None, None, None, None, 84.990446469009, 93.7900051759788, None, None, 100.410852634992, None, None, None, 97.7627646550075, None, 97.234402076986, None, 97.5908271890135, None, None, 96.8359338619933, None, None, None, 103.026937655986, 97.8625385860053, None]"
C=C(C)/C=C/C(=C)C,"[None, None, 112.278302843028, None, None, None, None, 110.964926506026, None, 90.99445258101, None, None, None, None, None, None, None, None, None]"
Cc1ccn2cnnc2c1,"[104.569354778015, None, None, None, None, None, None, None, None, None, None, 88.575405386018, None, None, 113.864645595018, 113.857115487001, 118.321842022, 114.712410254017]"
CNC1CCCCCC1,"[81.7330472499578, 80.4297110569668, None, None, None, None, None, None, None, 90.4924453809933, None, None, 92.8148561900153, 87.0317332459917, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc2nncn2c1,"[106.106124319023, None, None, None, None, None, None, None, None, None, None, 89.8781140700106, None, None, 111.751195283003, 114.481486941994, 118.409693281993, 114.23111085102]"
C[C@@H]1CN[C@H](C)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 103.340064647016, None, None, None, 91.3238948060343, None, 93.7805925410026, None, 100.198754593028, None, None, 110.157949932031]"
O1C2OC3OC1OC(O2)O3,"[None, None, None, None, None, None, None, None, None, None, None, None, 105.456652503987, None, None, None]"
CN1CCC1,"[81.1563664790048, None, None, None, None, 91.7863689390081, None, None, 94.2311440030065, None, 100.944862793999, None, None, None]"
CCC1(C)CCCCC1,"[87.0398908629711, 82.7722021539737, 85.1943868939935, None, None, None, None, None, None, 98.9556592640276, None, None, 95.2979093030241, None, 98.5258155990071, None, None, None, None, None, None, 97.1496883620215, None, None, None, None, None]"
C1=C[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, 109.256847008023, 109.257474517021, None, 97.1854563750382, None, 97.5086235100427, None, 97.2042816450264, None, None]"
COC(=O)c1ncn[nH]1,"[94.0378712310664, None, None, 109.163975676043, None, None, None, None, None, None, None, None, 115.546997224015, 113.273532117048]"
CN(C)c1ccc(N)cn1,"[71.3308305570036, None, 95.3161070640138, None, None, None, 104.957155339999, None, None, None, 89.3102184250176, None, None, None, None, None, 109.949616944022, 110.766006152994, 85.6022677439981, None, 104.86177397199]"
NNc1ccccn1,"[63.7316965670349, 86.1883611500165, None, None, None, None, None, None, 80.4711266510049, None, 72.7998291260044, None, 110.008602790015, 113.405936515927, 105.81056758002]"
Cc1cccnc1NN,"[None, None, None, None, None, None, 87.2105733110039, 63.3369934060327, None, 89.4840384180424, None, None, 110.403933460016, 113.327497891018, 106.256098970037, 73.4474184140102, 82.9447671290374, None]"
Cc1ccc2ncnn2c1,"[106.01262547801, None, None, None, None, None, None, None, None, None, None, 90.3179978790057, None, None, 111.618163375018, 114.383595538027, 115.757840248018, 115.898402264019]"
COC(=O)[C@@H]1CCC(=O)N1,"[None, 100.661856235036, None, None, None, None, None, None, None, None, 99.0535506680302, None, None, None, 97.1572184700382, None, 94.1552154140555, None, 109.896906188048]"
Cc1ccn(N)c(=N)c1,"[103.075255849007, None, None, None, 60.0093131790162, None, None, None, None, 90.1812009170301, None, None, 115.115898541033, 117.583891438009, 88.4084879920114, None, 99.4206434329951, 112.763367300016]"
N=c1ccccn1N,"[None, None, None, None, None, None, 55.3080157510078, None, 99.5292024900064, 112.716931634026, 109.998562646005, 119.371037070027, 117.717550855028, 88.2409430890063, None]"
Cc1cccc2ncnn12,"[111.224087722978, None, None, None, None, None, None, None, None, None, None, 88.8747271790113, None, None, 114.027797934998, 111.562315074016, 114.75759090201, 115.597825452994]"
Cc1ccnc(NN)c1,"[102.537480635973, None, None, None, None, 86.0183062109821, 63.545326394006, None, None, 91.1180718540189, None, None, 113.317457747008, 105.857630755009, 72.7508834240209, 78.5967572680288, None, 111.260483244994]"
Cc1cccn(N)c1=N,"[99.7720484729996, None, None, None, None, 48.562921510023, None, None, None, 85.5614796590297, None, None, 103.874702315021, 114.386733083019, 111.247305556027, 81.2875158600125, None, 92.7069246420381]"
Cc1ccc(NN)nc1,"[104.625830587908, None, None, None, 85.6386632660132, 62.1535114320244, None, None, None, 88.7291450910222, None, None, 109.963422142022, 111.075368090033, 72.312882142021, 78.4260748200317, None, 105.792369819031]"
Cc1ccc(=N)n(N)c1,"[110.356870285028, None, None, None, None, None, 53.4876121420025, None, None, 87.8054518430358, None, None, 109.793994712022, 112.519893808024, 99.3873854560077, 87.0442834260314, None, 117.686175405036]"
COC(=O)C1CC(O)C1,"[90.4114967200194, 101.616297424052, None, 94.3710785100456, None, None, 98.4649472260181, None, None, 99.1953677020645, None, None, 91.902458104036, None, None, 94.2587543990795, 102.113912061044, None, None]"
COC(=O)C12CC1C2,"[93.2152069320033, 99.5881883360001, None, 109.939576800011, None, None, None, None, None, 98.0307109980087, None, None, None, None, 113.078376818005, None, None]"
OCC12CC1C2,"[88.8879048680137, 100.964315572986, None, None, None, None, None, 105.557681453017, 91.3458576210145, None, None, None, 112.696223837007, None, None]"
C/C(NO)=C(\N)N=O,"[92.4019552679877, 86.4682301639876, 32.0989678769996, None, None, 56.6320597409822, None, 69.9076401450298, None, None, 62.3549418210152, None, None, None]"
O=CNCCNC=O,"[None, 100.511881584058, None, 79.1357874990233, None, None, None, 93.6663859030413, 111.718564815014, 90.517545741037, None, None, None, None, None]"
C=C[C@H](O)CCCC,"[None, None, None, None, 89.2719403760072, 86.6401676299816, None, 109.495927937026, None, 107.489781664026, None, 104.237402516997, 98.3049324309941, None, 96.298786157994, None, 97.0869374620016, None, None, None, None]"
CCC[C@H](O)[C@@H]1CO1,"[89.1345159049618, 89.0359969919609, None, None, None, None, None, None, 100.232012570015, None, None, 97.0561895210079, None, 98.5364832520159, None, None, 105.468575174992, None, 103.182559888021, None]"
C1=CC2=NC=CC2=CC1,"[None, None, None, None, None, None, None, None, None, None, 110.046253330027, 112.005963937038, 113.223331397032, 117.316572604041, 108.675773674027, 58.6287933790417, None]"
CCc1occc(=O)c1O,"[74.896336695026, 115.18555204, None, None, None, None, None, None, 119.198472094999, None, None, None, None, None, None, 111.409830387045, 115.797373315025, 91.0615960440188]"
C=Cc1occc(=O)c1O,"[None, 128.884073510014, None, None, None, None, None, None, 120.292847791018, None, 111.065955455021, None, None, 111.466306197045, 115.96868327202, 88.7749532480492]"
CCO[C@@H]1C=CCCO1,"[87.9428763140098, 85.7729501919596, None, None, None, None, None, None, None, 101.197748921003, None, None, 94.0711292080181, None, None, 110.841934742016, 107.983003737993, 85.4535481110169, None, 96.8447189880424, None]"
Cc1ccc2[nH]ccc2n1,"[99.1464220000097, None, None, None, None, None, None, None, None, None, None, 90.6970133150119, None, None, None, None, None, 117.06682402203, 118.894130230018]"
O=C1C=C[C@@H]2C(=O)C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 115.233242724022, 112.684301166037, None, None, None, None]"
N=C1CCCC(N)=N1,"[None, None, None, None, None, 107.232502973997, None, None, 95.6505693610254, 94.4595572790005, None, 101.463812737009, None, 94.8856358899949, None, 101.631985149012, None]"
CCCCN1CCCCC1,"[89.673546135992, 87.0392633540084, 80.6204737930202, None, None, None, None, None, None, None, 99.9628112090174, None, None, 97.5720019190254, None, 96.9112349420172, None, 91.4770070020401, None, 90.7152110760373, None, 98.5364832520159, None, 97.7445668940534, None, None, None, None, None]"
C1CCN(C[C@@H]2CO2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7809624160329, None, 99.6145437140406, None, 92.5224369960402, None, 90.9655871670115, None, None, 102.30718483302, None, None, None, None, None]"
CCOC(=O)[C@H](C)[C@H](C)N,"[90.0519340629641, None, 99.9402208849674, None, None, None, None, None, None, 101.443104940025, None, None, 95.9781290590189, None, None, 99.8523696250109, None, None, None, 100.558317250012, None, None, 99.1652472699978, None]"
CCc1c[nH]c(CC)c1C,"[77.832451305961, 106.788226601978, None, None, None, 108.022536805, 74.1847414889678, None, 108.500698663006, None, 99.4645690630269, None, None, 86.3985766650208, None, 117.828619948033, 89.7789676480112, 83.3037022770229, None, 99.6829421950106, None, None, 88.530224738025, None, None]"
CCCCC(=O)CC(=O)O,"[89.6252279429713, 88.2390605619754, 82.8795061929882, None, None, 78.7824999319879, 87.3059546789771, None, 111.318214073026, 100.146043837018, None, None, 97.3755916019862, None, 98.2183361889987, None, 89.3855195050058, None, 91.7449533450057, None, 112.67488853099]"
C=C/C=C/CO,"[None, 115.07260042, None, None, 75.7208835209774, 110.225093395004, None, 98.773054145025, 107.971708576022, 108.268520333021, 74.7626772780067, None, 103.408463127986]"
CC1(OO)CCCCC1,"[87.8161194960088, 71.7355738620161, 45.2433989000216, None, None, None, None, None, None, 100.552042160028, None, None, None, None, None, None, None, 97.3686890030393, None, None, None, None, None]"
C=CC(C)(C)CC(=O)OC,"[None, 94.5223081789848, 72.5889861020016, None, 67.1811135400294, 93.2754477959939, None, 99.470844153011, 92.3793649440447, 108.487520974039, None, 105.964934794023, None, None, None, None, None, None, 93.2691727060097, None, 98.1147972040104, None, None]"
Nc1ccc(O)c(O)c1,"[104.615162935007, None, None, None, 112.346073814999, None, 113.722828560983, None, None, 89.1225932339919, None, 112.510481173012, 110.878957772994, 70.8432560640218, 75.474899992992, 112.656690770036]"
COc1cc(N)ccc1O,"[56.2066086389862, 103.028820183017, None, None, 104.323998759028, None, None, None, 114.36226023201, None, 96.7185896789329, None, None, 111.717937306016, 87.2388112160396, None, 112.455260381045, 113.036961224039, None]"
COC(=O)c1cn[nH]n1,"[94.4815200940164, 101.299405379031, None, 111.574237745022, None, None, None, None, None, None, None, None, 119.37982219604, 116.222196908058]"
N[C@@H]1CCC[C@]1(O)C(=O)O,"[None, None, None, None, None, None, None, None, 111.196477326977, None, 103.327514467012, None, None, 96.2467029109828, None, 95.4993396920149, None, 96.6514462159597, None, None, None]"
CC[C@@H]1CCCC1=O,"[88.9795211819964, None, None, None, None, None, None, None, 99.0868086450175, None, None, 96.1557141060342, None, None, 97.3975544170021, None, 96.1688917950009, None, 89.8919192680114, None]"
C/C=C/CC/C=C/C,"[101.131232966957, None, 99.8837450749673, 60.1379525239768, None, None, None, 86.5146658300131, None, None, 107.018522405003, 106.577383578011, 83.9255636959867, None, None, None, None, None, None, None, None]"
CC(C)=NNC(=O)CC#N,"[95.8714525290028, None, None, 75.0632540889969, 88.4737489280249, None, 81.3759946290032, None, None, 87.1220945420132, None, None, None, None, None, None, 90.8055723720232, None]"
C/C=C1/N=C(C)OC1=O,"[106.136872260017, None, None, None, 110.990654375033, None, None, None, None, 77.9792884120183, None, None, 107.922762874038, 88.9901888350052, None, None]"
Cc1nonc1C,"[None, None, None, None, None, None, None, 92.4220355560083, None, None, None, None, None]"
C[C@@H]1C=CCCC1=O,"[None, None, None, None, None, None, None, None, 100.99694604101, None, None, None, 107.969826048991, 108.441085308014, 83.9795294699931, None, 89.0102691229901, None]"
C=C1C[C@H](O)C(=C)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 106.817092016012, None, 84.6064109610155, None, None, 101.150685746015, None, None, None, None, None, None]"
C=C1CCC(=C)CC1,"[None, None, None, None, None, None, None, None, 110.338672524002, None, 85.9204148070153, None, None, None, None, None, None, None, None, None]"
CC(C)O[C@@H]1C=CCCC1,"[84.985426396986, None, 84.9214204790049, None, None, None, None, None, None, None, None, None, None, 92.0963583850102, None, None, None, None, 107.024169986024, 107.768395660036, 83.1531001170108, None, 96.8158535740083, None, 98.2729294720392, None]"
CCC(=O)[C@H](O)CC,"[84.4470236750256, 87.1497049379792, None, None, None, None, 90.6913657340261, 100.587810173045, None, None, 89.1702839180142, None, None, 105.614157263017, 97.8204954830401, None, 100.937332686018, None, None]"
C=C[C@H](C)CCCC(C)C,"[None, None, None, None, 87.5820586389934, 87.2839918639969, 85.5489294789901, 87.3442327279874, None, 109.421881874999, None, 106.502082498022, None, 100.576515011002, None, None, 96.7549852010193, None, 96.1393988720041, None, 97.2494622930193, None, 94.9678395690014, None, None, None, None, None, None]"
Cc1ccc(C=O)nc1,"[104.957155339999, None, None, None, 94.9157563220259, None, None, None, None, 89.0667449330259, None, None, 110.678782402035, 113.757969065037, 92.5318496310164, 106.453764305037]"
CC(=O)OC[C@H](N)C(=O)O,"[96.6972543729867, None, 107.548767509984, 95.4685917509499, None, None, None, None, 114.108746595972, 97.2387946399749, None, None, 99.1539521079907, None, None, 102.286477036001, None, None]"
N[C@@H]1CCC(=O)O1,"[None, None, None, None, None, None, None, 103.120436496999, None, None, 97.9039541800077, None, 94.0516764289959, None]"
CCCN(N)CCC,"[87.8537700359851, 76.9940992819731, 61.2310732019991, 60.2283138199983, None, None, None, 100.267153074034, None, None, 95.6122913120151, None, 88.562855206014, None, 76.694149980017, None, None, None, None, None, None, None, None]"
CCN(C)N,"[79.8128697100082, 62.0537375009909, 62.0851129510187, 61.4412887170034, 99.6145437140049, None, None, 88.6249785969998, None, 88.9211628450189, None, None, 76.653361895013, None]"
CCCN(C)N,"[88.5151645219917, 77.8832795349753, 62.0976631309871, 61.9734163489797, 61.2718612870032, 99.278198889998, None, None, 96.2686657259987, None, 89.3792444150217, None, 88.8797472509986, None, None, 76.6056712110264, None]"
C=CN1CCOCC1=O,"[None, 111.043365130971, None, None, None, None, None, None, None, 112.130210719009, None, 111.020774806992, 93.920527048006, None, 97.1666311050144, None, 85.4937086870225, None]"
COC(=O)Cc1ccno1,"[95.5683656819833, 101.741799223949, None, 80.9417584010294, 105.701381014011, None, None, None, None, None, 98.6343746560184, None, None, 83.005007993028, None, 121.416716409998, 115.371922212993]"
O=C(O)Cc1ccno1,"[None, 112.010984008989, 81.6301357740036, 105.484890408987, None, None, None, None, None, 114.411833443027, 82.97990763302, None, 121.447464351028, 115.425260478037]"
CC1CCC(=NO)CC1,"[88.8659420529978, None, None, None, None, 62.1265285449855, None, None, None, 100.429050396017, None, None, 95.7534808370153, None, None, None, None, 82.0675095470051, None, None, None, None]"
NC(=O)CCN1CCCC1,"[101.623200023034, None, 86.6577378820085, None, 77.9491679799873, None, None, None, None, None, 112.145270935007, None, None, None, 87.6241017420299, None, 89.5336116290243, None, 95.7497157830248, None, None, None, None, None]"
Cc1cccn2cnnc12,"[108.658830930999, None, None, None, None, None, None, None, None, None, None, 87.725758200023, None, None, 112.11201295802, 113.74290884904, 114.389243119013, 118.37455277801]"
Cc1coc(C(=O)O)n1,"[112.366781612018, None, None, None, 109.623939773023, None, None, None, None, 91.9752491480306, None, None, 120.183661225008, 115.781058080995]"
Cc1ccn2ncnc2c1,"[104.31709616001, None, None, None, None, None, None, None, None, None, None, 89.6653885190126, None, None, 114.027170426, 115.637358520001, 115.689441767012, 114.564945638997]"
CC(C)c1cncnc1N,"[76.5335076759945, None, 101.007613694019, None, None, None, None, None, 109.143895388023, None, None, None, None, 87.8550250540176, None, None, None, 104.286975728051, 106.416741274024, None, None]"
CC(C)=NO[C@H](C)CO,"[99.3139669029077, None, None, 55.8288482209769, None, None, None, 98.1744105590026, 87.6027664359054, None, None, None, None, None, None, 101.45691013799, None, None, 92.4082303580075, None, 105.177410999014]"
CCOc1ccc(=O)[nH]n1,"[90.1347652510047, 69.3315868829861, 105.726481374019, None, None, None, None, None, None, None, 101.574254321015, None, None, 95.9762465319879, None, 111.781943224033, 114.216678144056, 99.4068382350299]"
O=C(O)C1=CN[C@H](O)C=C1,"[None, 111.575492763019, 116.60058483503, None, None, None, None, None, None, None, 111.331391762064, 112.402549625071, 95.2533561640652, None, 105.769151986054, 112.364271576025, 110.680664929066]"
CNCCc1ccccn1,"[81.8434888339643, 83.2296562150315, 71.5730490309984, 98.3099525030527, None, None, None, None, None, None, 91.6043913290038, None, None, 92.2595107250263, 89.7783401390128, None, 87.8832629590177, None, 111.835281489005, 110.279686678009, 112.469693088044, 105.685693289015]"
C=CC(=O)CCCCCC,"[None, 95.0914588420103, None, None, 82.4540550910279, 87.9259335709813, 87.7866265730119, 87.0882090559918, 89.2054244220325, 108.384609498014, None, 105.564584051999, 89.0272118660187, None, 97.8430858070187, None, 97.1804363030152, None, None, None, 97.0442668500023, None, 100.162359071013, None, None]"
COC1(O)CC1,"[None, 95.9818941129737, 106.156325039004, None, None, None, 96.7480826020011, None, None, None, None, None, None, None]"
C1=C[C@H]([C@@H]2C=CCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 112.006591446, 111.997178811024, None, None, 111.998433829021, 112.002198883011, 83.8151221120158, None, 95.5294601240102, None, 95.5062422909975, None, 83.8257897650246, None]"
C=CCC#CC,"[None, 87.669282390005, 109.419371838987, None, 126.040830231005, None, None, 106.430546472007, 76.6928949620023, None, 90.3569034370145, None, None]"
Cc1cccc(=N)n1N,"[111.087918270001, None, None, None, None, None, None, None, None, 90.4560498590139, None, None, 140.521227915025, 109.78081702302, 112.822353146045, 99.3095743400258, 88.3055765160215, None]"
N#C[C@H](NC=O)C(N)=O,"[None, None, None, 98.7134407900328, None, None, None, None, None, 112.188569056005, 96.658976324012, 114.890622810031, None]"
N#CCNC=O,"[None, None, None, 98.9606793360149, None, 83.3106048760055, None, 111.213420070005, 95.1316194179445]"
OC[C@@H]1CC2CCC1CC2,"[94.4746174949982, None, None, None, None, None, None, None, None, None, None, 102.285222018004, 92.6071507110047, None, None, 96.0816680440071, None, 99.972851352992, None, None, None, None, 98.9456191200173, None, None, None, None]"
CC1(C)C=C[C@H](O)CC1,"[71.4500572668809, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.331021886998, 108.283580549019, None, 103.907960292009, 96.9426103920093, None, 96.8735844020052, None]"
CN1CC[C@H](CO)C1,"[82.2156016710235, None, None, None, None, 98.9437365929864, None, None, 92.75649785302, None, None, 93.1198255640301, None, 96.7505926380304, None, None, 92.249470581016, None, 106.63009433402, 92.8023060100113, None]"
C=CCCCC(C)C,"[None, 99.3020442320092, 73.5930005019993, 87.8945581209891, 85.5275941730083, 87.3046996609802, None, 109.552403747026, None, 105.579016759034, 84.079930910025, None, 96.757495237013, None, 97.117685403031, None, 94.9063436870139, None, None, None, None, None, None]"
CNc1ncccc1N,"[70.9637377919673, 102.512380276001, None, None, None, None, None, 106.564205889008, None, 91.9576788960393, None, None, 85.2621578660007, 106.921258510034, 112.828000727031, 111.087918270001, 82.959199836001, None]"
CN(C)c1ncccc1N,"[67.5670315749824, None, 95.1008714770222, None, None, None, None, None, 103.318729341034, None, 91.7204804940318, None, None, None, None, None, 107.031700094041, 112.408197206021, 111.155689242009, None, None]"
CN(C)c1ccncc1N,"[68.3940884369988, None, 96.9884185490007, None, None, None, None, None, 103.714060011035, None, 91.8961830140519, None, None, None, None, None, 111.237892921015, 106.655822203062, 105.605372137039, None, None]"
Nc1cccnc1N1CC1,"[111.112391121046, None, None, None, None, None, 95.3386973880281, None, None, None, None, None, None, 111.429283166031, 112.446475255031, 107.48789913703, 103.759868168026, None, None, None]"
CC(=O)C1CCC(=O)CC1,"[84.5919782539806, None, 81.0089018639669, None, None, None, None, None, None, None, 94.1658830670286, None, None, 87.0461659530266, None, None, None, None, None, None, None, None]"
CCCNCCC(=O)OC,"[89.2926481729549, 80.8633197760134, 83.801316914015, 83.2924071150158, 77.6824766550186, 93.7241167310382, None, 101.26551989301, 93.1568485950436, 100.130983621021, None, None, 97.1804363030152, None, 90.6769330270269, None, 93.8960541969965, 90.6129271090458, None, 92.8110911360248, None, 98.2064135180288, None, None]"
Cc1ccnn1CCCN,"[113.698355710009, None, None, None, None, 97.7910025600075, 85.4184076069986, 84.6446890100259, 89.5041187060274, None, 89.7256293830032, None, None, 118.688307278038, 114.809046640023, 92.957300733048, None, 99.3836204019102, None, 92.6730391560167, None, 100.264643038004, None]"
NCCCn1ccnc1,"[89.3372013120208, 84.4708690170367, 86.0289738639909, 86.2743298830135, None, None, None, None, None, 100.449758193001, None, 91.1632525020119, None, 99.1119090050255, None, 94.0874444420126, None, 118.597318473018, 115.13911637401, 115.459773473021]"
O=C1CN(CCO)CCO1,"[None, None, None, 82.4038543709763, 81.6414309359751, 96.0132695630015, None, None, None, None, 78.5660093269638, None, 91.4086085209988, None, 91.4801445469608, None, 105.454769976991, 91.7549934889803, None, 95.799288993971, None]"
CCCNN,"[89.0190542490036, 80.6782046209814, 67.1233827119968, 67.3982316539984, 100.146043837001, None, None, 96.8221286639925, None, 91.0252005220037, None, 77.8393539049971, 80.1404294080016, None]"
O=C=NC1=CCCCC1,"[None, None, 107.834284105048, None, None, None, None, None, None, 110.589676124011, 81.2818682790268, None, 97.6560881250271, None, 97.5067409830118, None, 86.0515641880052, None]"
C=CCCNC(=O)OCC,"[None, None, None, None, 103.634993876984, None, 99.9577911369944, None, 89.9433750060242, 109.475847648969, None, 105.075127031987, 85.1498337550346, None, 91.2103156769644, None, 107.72195999401, 96.0007193830332, None, 101.444359958022, None, None]"
CC(=O)n1c(C)ccc1C,"[83.4103788070033, None, None, None, 104.425027708023, None, None, None, None, None, 95.7271254590105, None, None, 85.5683822580123, None, None, 116.985247852022, None, None, None, None]"
CCn1c(C)ccc1C,"[82.3009428950221, None, None, 110.022407988016, None, None, None, None, None, None, None, None, None, None, 85.6963940940101, None, None, 117.255076722018, None, None, None, None]"
O=c1[nH]ccc(O)c1O,"[None, None, None, None, None, 116.597447290002, None, 120.59279709301, None, 91.4525341510306, 113.488767704039, 116.67902346001, 84.1539769720164, 79.4771523950175]"
CC1=NN(CCN)C(=O)C1,"[106.492042353976, None, None, 89.4871759629988, 75.7183734850194, 88.6005057460259, None, None, None, None, 84.6936347120093, None, None, 92.8148561900153, None, 89.074902550041, None, 99.1752874140082, None, 76.5768057970279, None]"
C=CCCCCCC#N,"[None, 99.5486552689929, 73.9080100200244, 88.705299749011, 89.7457096710595, 83.253501557007, None, None, 109.536088513031, None, 105.48175286403, 83.6193393040108, None, 95.8130941920075, None, 97.3059381030194, None, 98.522678054015, None, 92.2231152030112, None]"
C=CCCCC#N,"[None, 100.727744680048, 77.3655846101053, 84.4250608600453, None, None, 109.933929219061, None, 105.956777177079, 85.680078860087, None, 99.0868086450889, None, 92.5349871760799, None]"
C=CCCCCC#N,"[None, 99.0635908120048, 75.3694784809728, 90.4987204710132, 83.469364652997, None, None, 109.943341854002, None, 105.789859783001, 83.4028486989866, None, 97.9604299900078, None, 98.7379136410067, None, 91.3715854899853, None]"
C=CCCCCOC(C)=O,"[None, 99.3139669029791, 74.2343147000209, 88.9745011100091, 88.1173238159974, 94.0397537579904, 100.767277747019, 94.7237385680113, None, 109.585034214979, None, 105.650552785032, 84.1916275120283, None, 95.7704235800439, None, 97.5443915229881, None, 96.0521751210459, None, 97.236912113051, None, None]"
C=CCCCCCCC#N,"[None, 98.9349514669729, 74.4602179399856, 87.3109747510001, 88.0194324119949, 89.596990038007, 83.0175581729963, None, None, 109.267514661032, None, 105.204393886017, 83.4204189510136, None, 97.6140450220262, None, 96.6878417380105, None, 97.4835231499991, None, 98.5471509050246, None, 91.881750307017, None]"
Nc1cnccn1,"[108.10976055603, None, None, None, None, None, None, 96.930060212041, None, 105.14917309405, 108.672636129035, 106.57989361404]"
CC(=O)N1CCOC1(C)C,"[86.6891133320007, None, 89.9477675689774, None, None, None, None, 84.069890765979, None, None, 97.6962487009971, None, None, 90.7647842870191, None, None, None, None, None, None, None, None, None]"
C=C1N=C(C)C(=O)O1,"[None, None, None, 110.520650134042, None, None, None, None, 115.38572741103, None, 85.849506290016, None, None]"
CN(C)C(=O)n1cccn1,"[None, None, None, None, 97.2601299459924, None, None, None, None, None, 93.291763030024, None, None, None, None, None, 119.654043628918, 119.339034111036, 115.026792263044]"
Cc1nccc(N(C)C)n1,"[100.581535083025, None, None, None, None, 99.6823146860122, 81.9093772790119, None, None, None, 92.8230138070304, None, None, 105.03371143802, 111.979608558997, None, None, None, None, None, None]"
CCC(=O)CCC(C)(C)C,"[84.5926057630504, 84.0460454240035, None, 83.0978793250075, 82.6303851200107, 84.095618635021, 86.0772920570116, None, None, 100.387634802015, None, None, 89.6070301820173, None, 88.4279407710336, None, 97.6422829270263, None, 99.9107279620419, None, None, None, None, None, None, None, None]"
CC[C@H](C)c1ccccn1,"[90.5100156329846, None, None, None, None, None, None, None, None, None, 100.288488380016, None, None, 97.9252894860252, None, None, 100.846971390032, None, None, 111.777550661044, 110.178030220016, 112.495420957015, 105.493675535036]"
C[C@H](N)CC[C@@H]1CCCO1,"[None, None, None, 89.8649363810082, None, None, None, None, None, None, 100.794888143021, None, None, None, 99.7136901360399, None, 97.2651500180154, None, 96.153831579039, None, None, 96.5679875190277, None, 96.210307389039, None, 91.8560224380106, None]"
CC(=O)CC[C@@H]1CCCO1,"[85.4830410339781, None, 84.8875349929835, 85.2565102849793, None, None, None, None, None, None, 95.155464760027, None, None, 90.5495487000275, None, 96.778203034032, None, None, 96.7198446970367, None, 96.3314166260186, None, 92.0147822150378, None]"
N=CN(N)N=C(N)N,"[None, 67.9209466510163, 49.2632215540384, 51.726821888025, None, 104.042247218026, None, 95.6518243790223, 97.5487840860483, 79.5537084930383, None, 90.9825299100401, None, None, None]"
NCC1(N)CCCC1,"[89.3478689649939, 74.8034653629751, 86.559846478006, None, None, None, None, None, 98.3984312720077, None, 91.2623989240112, None, 100.226992497992, None, None, None, None, None, None, None, None, None]"
NCC1(N)CCCCC1,"[88.7241250189992, 76.0189502960096, 89.1539686840197, None, None, None, None, None, None, 98.1298574200081, None, 90.9473894060218, None, 99.9910491140174, None, None, None, None, None, 98.4505145190189, None, None, None, None, None]"
NCC1(N)CCCCCC1,"[88.8138588060223, 72.8148893420377, 85.3550291980159, None, None, None, None, None, None, None, 97.2519723290487, None, 91.5246976860267, None, 98.9399715390316, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1C=CC(=O)N1CO,"[None, None, None, None, None, None, None, 93.672033484027, None, 116.788837535018, None, None, None, 105.001708479029]"
CCCCC[C@@H]1CO1,"[89.0792951130299, 87.2651665940087, 87.9315811520027, 86.072899493987, None, None, None, None, 100.152946436037, None, None, 96.9143724870449, None, 96.9934386210237, None, 97.3097031570456, None, 96.0929632060143, None, None, 102.836802429038, None]"
CC(C)[C@H](N)[C@@H]1CCCO1,"[87.2582639949905, None, None, None, None, None, None, None, None, None, None, None, None, 94.0811693519928, None, None, None, None, 99.2957691419893, None, None, 96.8290312630107, None, 96.3609095490155, None, 92.1245962900102, None]"
CC(=O)CCCCCO,"[87.536250482002, None, 86.9633347649504, 86.4669751459908, 89.8636813629757, 91.1419171959944, 88.1568568830046, None, 94.917011339987, None, None, 89.445132859998, None, 95.8745900739949, None, 94.967212060003, None, 96.7054119900018, None, 93.1656337209858, None, 105.773544549007]"
C[C@@H]1CCC(=O)N1C,"[None, None, None, None, None, None, 95.8639224210218, None, 100.654953636018, None, None, None, 96.323886518002, None, 93.5051160900204, None, 91.7236180390239, None, None]"
CCC#CC(C)(C)O,"[79.0259734240152, 123.775522740964, None, 116.931909586978, None, None, None, 101.828395466016, None, None, 87.3718431240247, None, None, None, None, None, None, None, None]"
O=C1C=C(O)CCC1,"[None, None, None, 114.545492859939, None, None, None, None, 113.381463665025, 86.7022910210031, 87.0831889840045, None, 99.5116322380151, None, 92.0863182409999, None]"
C[C@@H]1OC1(C)C,"[None, None, None, 93.895426687998, None, None, 97.6862085570224, None, None, None, None, None, None, None, None, None]"
C/C=C/CC[C@H](C)CC=O,"[101.476362917013, None, 99.2706687819814, 74.2474923889877, None, None, None, 83.988942105005, None, 86.7374315250213, None, None, 106.075376377994, 106.780068984998, 83.040776006009, None, 97.2099292260121, None, None, 100.048779942014, None, None, 88.2723185389985, None, 87.2193584370174]"
CC(=O)CCCC(C)(C)O,"[85.9856757429932, None, 85.1328910120061, 83.1982807649681, 89.632758050988, 84.9810338339971, 83.119214631025, None, 97.2086742079796, 94.5448985029991, None, None, 88.628743651026, None, 94.386766235006, None, 95.1322469270143, None, None, None, None, None, None, None, 103.475606590995]"
NNC(=O)C1CCCCC1,"[79.7965544759959, 80.4836768310089, None, 87.4659694739655, None, None, None, None, None, None, 86.1682808619959, None, 79.4250691480064, 89.8617988360161, None, None, None, None, 96.3910299810108, None, None, None, None, None]"
CC(C)NO,"[85.8388386370072, None, 70.7052040839958, 65.4529537540052, None, None, None, 92.4377232810044, None, None, None, 80.4742641960148, 71.8315827390234]"
CC(C)(O)CNCCN,"[84.1822148770164, None, 99.3604025690045, 80.4692441240096, 85.2935333159929, 83.1374123920147, 75.5464360189541, 87.3825107770335, None, None, None, None, None, None, 106.121812044019, 92.9497706250314, None, 92.0599628630307, 87.2162208920253, None, 90.5169182320029, None, 99.8398194450069, None]"
C=CCCCCOC,"[None, 99.346597370968, 74.1081853910184, 88.9067301380019, 85.5275941730083, 85.505003848994, 84.4300809320327, 109.570601508015, None, 104.729997082038, 83.8019444230134, None, 97.2902503780233, None, 98.1662529420232, None, 93.5722595530292, None, 95.2188431690097, None, None]"
CC[C@H](C)/C=C/C(C)=O,"[90.0036158700147, None, None, None, None, 96.2705482529583, None, None, 99.9954416770063, None, None, 97.1019976779993, None, None, 100.618558114003, None, None, 105.063831870015, 106.880470424994, 94.7601340899907, None, None]"
CCc1nc(C#N)c(N)o1,"[None, None, None, None, None, None, None, 118.947468495062, None, None, 101.143783147032, None, None, None, None, 84.1445643370401, None]"
N#CC(N)C#N,"[None, None, 72.5481980169976, None, None, 72.4710144100141, 104.547391962999, None]"
CCOC(=O)CCN=C=O,"[None, 95.5545604839468, None, None, 94.2920123759955, 78.7435943740148, 92.7797156860327, None, None, 101.603747244083, None, None, 96.3358091890432, None, 94.1821983009161, None, 91.1368971239001, None]"
CC(=O)ON1CCOCC1,"[None, None, 66.623258039011, 59.2851677929896, None, None, None, None, None, None, 97.2318920409923, None, None, 95.0858112609889, None, 95.9216532490188, None, None, None, None, None]"
C#Cc1ccccc1O,"[None, 142.106315648982, None, None, None, None, None, 116.973952690015, None, 124.679135701001, 112.207394326028, 112.339798725015, 111.07662310803, 113.56720632902, 91.4337088810068]"
O=C(OO)C1CCCCC1,"[None, 82.6598780430076, 49.2927144769996, None, None, None, None, None, None, None, None, 88.2101951480126, None, None, None, None, 97.6046323870143, None, None, None, None, None]"
CCCCCC(=O)OO,"[88.9563033490194, None, 88.9481457320043, 85.6769413150236, None, None, 84.1866074400053, None, None, None, None, 96.6332484550413, None, 97.74142934899, None, 98.3658008040187, None, 92.2933962110478, None, 95.8632949120234]"
C[C@@H]1CC(=O)[C@@H]2O[C@]2(C)C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.925410015013, None, None, None, 90.0048708880116, None, None, 99.0786510280381, None, None, 95.31987211804, None]"
C[C@H](O)C#CC(C)(C)O,"[None, None, None, None, 117.191698313, 72.9880818259571, None, 83.5666285478942, 102.752716223, None, None, None, 105.078264577015, None, None, None, None, None, None, 105.40896182]"
NCCc1cnc(N)[nH]1,"[90.3129778069114, None, None, None, None, None, 111.040227585908, None, None, 99.0893186810112, None, 92.6197008910087, None, 83.9205436239994, None, 115.503071594019, 82.4622127080073, None, 79.6710526759917]"
CC(C)[C@@H]1C=C[C@@H](C)CC1,"[87.3781182139732, None, None, None, None, None, None, None, None, None, None, None, None, 94.6365148170175, None, None, None, None, 106.480747192005, 108.004339044011, None, 100.885876948005, None, None, 97.6341253100112, None, 96.5014715650173, None]"
CNC(=O)[C@@H]1CCCNC1,"[104.519781567033, 98.9744845339801, None, None, None, None, None, None, None, None, 92.6259759810285, None, None, 106.744928481016, None, 97.7866099970186, None, 98.7172058440233, None, 90.9172689740265, None, None, 91.060341026022, None]"
C1=CC[C@H]([C@@H]2CO2)CC1,"[None, None, None, None, None, None, None, None, None, None, 107.952255797035, 107.795378547039, 84.1891174760347, None, None, None, 102.82174221304, None, 97.4295573760283, None, 83.1123120320424, None]"
C=CC(=O)[C@@H]1CNCCO1,"[None, 95.2426885110208, None, None, None, None, None, None, None, None, 110.006092754022, None, None, None, 91.2906368290469, None, 94.6785579200183, 95.6744147030366, None, 98.7573664200289, None]"
N#CC1(O)CCCC1,"[None, None, 83.0583462580003, None, None, None, None, None, 103.907960292009, None, None, None, None, None, None, None, None]"
N#CCc1cnccn1,"[None, None, 91.6853399899778, None, None, None, None, None, None, 84.340974654008, None, 107.497311772007, 107.387497696998, 107.199872506008]"
C=C(C)C(=C)C#N,"[None, 92.0273323950061, 104.569982287014, None, None, None, 108.665733530017, None, 88.4925741980131, None, None, 108.454262997016, None]"
CCCNC(=O)CCC,"[None, None, None, 99.1740323960113, None, 87.6617522820062, 84.777093408977, 88.786248409985, 99.7601258020297, None, None, 97.5230562170063, None, 92.0781606240205, None, 106.622564226004, 92.3611671830193, None, 97.3423336250345, None, 100.040622325035, None, None]"
COCN(C)C=O,"[85.9831657069995, 82.5149234639812, 97.4973283479642, 96.0565676839635, 96.973358333003, None, 95.9103580870116, None, None, None, None, 93.6463056150206, None, None, 92.3793649440091]"
CC(C)OC(=O)C(C)(C)C,"[88.8483718010422, None, 94.2430666740121, 100.658718690044, None, 88.7216149830055, 78.980792776058, None, None, None, None, None, 97.0480319040285, None, None, None, 101.402316855021, None, None, None, None, None, None, None, None]"
CCCOC(=O)C(C)(C)C,"[90.3832588150193, 88.1323840319594, 93.6789360829739, 100.337434081999, None, 89.1960117870206, 78.8935690249928, None, None, 99.8693123680037, None, None, 97.9089742520307, None, 96.197129700001, None, 101.504600822013, None, None, None, None, None, None, None, None]"
CC(C)OCN(C)C=O,"[86.8949362839804, None, 87.6774400070023, 83.5509408230051, 97.3774741289815, 96.4337005930101, 97.7320167140138, None, None, None, None, 93.4737406400283, None, None, None, None, None, 93.6174402010222, None, None, 92.6366436340372]"
CCOCN(C)C=O,"[88.0144123399719, 87.257008976958, 82.639797754987, 97.3448436609925, 95.9712264600006, 96.9815159499468, None, 101.166373471011, None, None, 94.3215052989924, None, None, None, 93.6199502370158, None, None, 92.3498720210122]"
CCOC(=O)C(C)(C)CC,"[90.0431489369506, 93.7812200499297, 99.5674805389454, None, 89.8053230259447, 79.1765755839917, None, 77.125248662963, 90.5928468209895, 101.415494543988, None, None, 96.0609602469881, None, None, None, None, None, None, None, 98.7968994870004, None, 100.349356752969, None, None]"
CCNC(=O)CC,"[83.6902478210457, 96.8064409389964, 98.3984312720077, None, 87.5098951040329, 86.6972709490157, 100.932312614031, None, None, None, None, None, 91.9903093640282, None, 100.410852635028, None, None]"
OOC1CCCCCCC1,"[44.848068230021, 67.7847771980034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.7841082490216, None, None, None, None, None, None, None]"
CCCCOC[C@H](C)O,"[88.9889338170083, 88.4655913109742, 86.1500831010061, 86.1174526329815, 89.5982450560038, None, None, None, 100.30480361401, None, None, 96.8334238260353, None, 98.2829696160139, None, 93.9123694310266, None, 95.7195953510295, None, None, 102.108891989021, None, None, 105.76036686004]"
CCN(CC)[C@H](C)CN,"[81.3835247370198, 75.8514053929689, None, None, None, None, None, 87.9817818720186, 99.4118583070173, None, None, 90.9072288300162, None, None, None, None, None, None, None, 99.8774699850188, None, None, 89.5762822409879, None, 100.32927646502, None]"
CCOCCOC,"[87.6642623181069, 85.2709429920856, 85.6436833380719, 82.5469264231144, 85.4893161241049, 83.6808351861052, 101.317603140128, None, None, 93.8427159321311, None, 94.8793608001177, None, 94.8981860701059, None, 95.4353337741052, None, None]"
OC[C@H]1CC[C@H]1CO,"[97.9861578589785, None, None, None, None, None, 97.9792552599959, None, 104.287603237013, 92.6573514310206, None, None, 99.1050064060073, None, 99.0410004879905, None, None, 92.649821323004, None, 104.394907275992]"
CC(=O)C(C)(C)OO,"[84.8021937690206, None, 80.4033556789976, 77.1610166759797, None, 61.7713584509905, 44.3535911379853, 94.6509475240167, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@H](O)C=O,"[None, None, None, None, None, None, 101.973350045006, None, None, None, 104.932682489025, None, 106.537223002005, 92.0580803360355]"
CCCn1cccc1,"[90.8407128759701, 82.6655256239934, 83.2321662509895, None, None, None, None, None, 100.957412974003, None, None, 97.5763944820143, None, 92.4088578670059, None, 117.712530783005, 117.32912278401, None, None]"
CCC[C@H](C)ON=O,"[89.4834109090083, None, None, None, None, 40.4272673250178, None, 100.256485421025, None, None, 97.26954258104, None, 98.2340239140304, None, None, 101.68155836003, None, None]"
CCC1=NC(C)(C)CO1,"[82.8813887200191, None, None, None, 77.0970107579986, None, None, None, None, 101.186453759031, None, None, 89.7061766040166, None, None, None, None, None, None, None, 94.832925134021, None]"
CCn1c(=O)cc[nH]c1=O,"[86.250484541038, 116.318833293992, None, None, None, None, None, None, None, None, 101.629475113018, None, None, None, None, 117.672997715998, 111.653303879036, 102.166622817053]"
O=C1C=CC(=O)N=C1,"[None, None, None, None, None, None, None, None, 111.633223591016, 111.173259494, 101.829022975014]"
O=C1CCC(C(=O)O)=CN1,"[None, None, None, None, 113.144265262982, None, None, None, None, None, 90.3932989590653, None, 83.1832205490061, None, 112.903301807019, 111.516506917025, 100.645541001006]"
CCC(C)(C)ON=O,"[90.8865210329615, 84.0523205139877, 86.2165990549809, None, 61.8748974359788, 39.7426550059985, None, 99.6553317990089, None, None, 98.1493101989946, None, None, None, None, None, None, None]"
O=NOC1CCCCC1,"[None, 39.926515142998, 62.9473103170178, None, None, None, None, None, None, None, None, None, None, None, 97.7571170739861, None, None, None, None, None]"
CCCC(=O)[C@@H]1O[C@@H]1C,"[89.0510572080298, 80.9066178970111, 84.2801062809476, None, None, None, None, None, None, 99.9640662270142, None, None, 97.3592763680274, None, 87.9629566020305, None, None, None, 98.6506898900129, None, None]"
CC(C)[C@H](O)C(C)(C)C,"[83.360178087023, None, None, None, None, 81.1996645999846, None, None, None, None, None, 90.6706579370428, None, None, None, None, 101.674028252049, 97.779707398036, None, None, None, None, None, None, None, None]"
CNC1CC1,"[79.0931168869705, 92.7903833390058, None, None, None, 91.7794663400077, None, None, 90.8407128760058, 97.7966501409933, None, None, None, None]"
O=C1CC2CC1C2,"[None, None, None, None, None, None, None, None, 95.8055640840265, None, 106.459411886023, None, None, 110.021780479053, None, None]"
C=CCN(N)CC=C,"[None, 91.9150082839687, 50.8420341980117, 64.3811683820003, None, None, None, 109.847960486029, None, 107.23375799203, 76.7694510600052, None, 79.8618154120094, None, None, None, None, None, None]"
NC(=O)C(=O)N(O)O,"[None, None, 85.2489801769983, None, 70.008041585026, 52.7741344090203, None, None, None, 74.3999770760307, None]"
C1=C[C@@H]2C[C@H]12,"[None, None, None, None, None, None, 108.483755919995, 108.478735848008, None, 105.782957184001, None, None]"
O=C(O)C1CC2CC(C2)C1,"[None, None, 88.6745518080173, None, None, None, None, None, None, None, None, 111.109253576019, 83.5597259490186, None, None, None, None, None, None, None, None, None, None]"
O=C1OCC2CC1C2,"[None, None, None, None, None, None, None, None, None, None, None, 103.88160491404, None, None, 106.773793895014, None, None]"
CC1(C)CCC(=O)N1O,"[83.4147713699922, None, None, None, None, None, None, 73.8483966650322, None, None, None, None, None, None, None, None, None, 93.4235399200123, None, 77.0694003620327]"
CC1(C)CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.0994876420056, None, 94.0780318070364, None, 108.880341608046]"
C=CC(=C)C#N,"[None, 109.979109867001, None, None, None, 111.055915311011, None, 102.063083831994, 112.177273893997, None]"
CC1(C)CC(=O)C(C)(C)N1,"[79.5367657500097, None, None, None, None, None, 63.0615169550148, None, None, None, None, None, None, None, None, None, 90.7252512200119, None, None, None, None, None, None, None, 93.0526821010212]"
C1CN2CC[C@H](C2)N1,"[None, None, None, None, None, None, None, None, None, 88.223372837015, None, 98.2221012430249, None, 94.1144273290158, None, 96.9695932790125, None, None, 97.8644211130005, None, 91.3383275129979]"
CN1[C@@H]2COC[C@@H]21,"[78.4248198019992, None, None, None, None, None, None, None, 94.6333772719897, None, None, None, 92.2933962110121, None, 92.297788774001, None, None]"
CCC(C)(C)C(C)(C)CC,"[86.6495802649935, 78.1989165619988, 80.6436916260329, None, 73.930600344003, None, None, None, None, 98.8483552250132, None, None, 95.4880445300434, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN[C@H](C)CC(C)C,"[81.1444438080171, 82.3467510519778, None, None, None, 85.5608521499957, 86.4632100920003, None, 100.301038560019, None, None, 89.1301233420086, None, 92.9472605890021, None, 99.9533985740055, None, None, 96.9262951580148, None, 94.1370176530301, None, None, None, None, None, None]"
C=C(C)COCCO,"[None, 100.590320209003, 94.006495781003, 73.783135728983, 87.4251813889971, 85.464843273024, 97.6303602559851, 110.574615908013, None, 88.0439052630044, None, None, 81.5121640820161, None, 95.8124666830091, None, 93.9983381640236, None, 104.640890804013]"
C1OCC2COCC12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 99.0221752180024, None, None, None, None, None]"
C=CCNc1ncccn1,"[None, 91.0001001619601, 76.3565501379776, 110.25270379097, None, None, None, None, None, None, 109.884983517006, None, 107.231247956001, 76.3552951200165, None, 102.779699110004, 104.781452820015, 115.066952839014, None]"
CCC(=O)CC(C)(C)C,"[84.0767933649972, 81.8008182220007, None, 83.6682850060299, 78.8138753820157, 85.0550798960242, None, None, 100.287860871017, None, None, 88.9500282590352, None, 90.6668928830166, None, 101.241674551034, None, None, None, None, None, None, None, None]"
C=C(O)OCC,"[None, 115.075110456029, None, 54.769613028976, 92.8568992930162, 117.277039537034, None, 72.7502559150225, 98.3996862900402, None, 101.619434969044, None, None]"
CNc1cc(C)nc(C)n1,"[None, 105.624824916026, None, None, 99.5624604670651, None, None, None, None, None, 91.4650843310345, None, None, None, 113.764244155057, 92.4791388750425, None, None, None, None, None]"
CC(=O)C[C@@H]1CCCN1C,"[85.1485787370021, None, 83.3325676910214, None, None, None, None, None, 78.5685193629931, None, 95.0594558830197, None, None, 90.1648856830356, None, None, 96.0804130260103, None, 96.0339773600205, None, 89.8900367410161, None, 90.6273598160094, None, None]"
CNc1cnc(N)nc1N,"[64.0510986480132, 102.076889029959, None, None, None, 110.88272282702, None, None, None, None, 91.6878500260072, None, None, 78.6187200830447, 104.699249140973, 98.8119597029981, None, 85.636780739018, None]"
CCCCC1C=CCC=C1,"[89.0134066678752, 87.3191323679795, 88.7987985899533, 63.8848087629693, None, None, None, None, None, None, 100.093333081009, None, None, 96.9319427390006, None, 97.1565909610041, None, 98.0802842089905, None, 73.537779709996, None, None, 75.0889819580033, None, None, None]"
NC1=NNCC1,"[None, None, None, None, None, None, 82.2187392160156, None, 79.9760220500064, 88.2710635210016, None, 81.5171841540034, None]"
C[C@@H]1CC(C)(C)O[C@H](C)O1,"[None, None, None, 84.2217479439879, None, None, None, None, None, None, 101.708541247033, None, None, None, 99.797776342006, None, None, None, None, None, None, None, None, 103.04576292601, None, None]"
CC(=O)CCCOC(C)=O,"[None, None, 85.8639389970152, 86.2693098109905, 90.6399099960134, 96.3621645669767, 101.312583067962, 95.9373409739791, None, 95.5652281370269, None, None, 90.0707593330236, None, 100.459798337011, None, 98.4731048430332, None, 97.2180868430272, None, None]"
CC1=CC[C@H](C)C(C)=C1,"[102.312832414005, None, None, None, None, None, 102.118932132995, None, None, 86.7010360030419, None, None, 109.640882516016, 76.354667611018, None, None, None, None, None, 81.5667573650209, None, None, 109.976599831025]"
CC(=O)C1(C(C)=O)C[C@@H]1C,"[None, None, 86.4337171690034, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.88047042503, None, None, 97.0405017960119, None, None]"
O=CN=O,"[None, 29.2971401919931, None, None]"
C=CC[C@H](C)C=O,"[None, 99.3767178030347, None, None, None, None, 109.722458686024, None, 105.961169740033, 83.8697153950207, None, None, 100.739039842019, None, None, 88.0552004250116]"
C=C(C)C#CC#CC(=C)C,"[None, None, 130.46790622601, None, 160.098881205999, None, None, None, None, 111.259855736031, None, None, None, None, None, None, None, None, None]"
CCC1(CO)COCOC1,"[87.6661448449951, 87.4352215330074, 85.1837192410204, 94.2763246509995, None, None, None, None, None, None, 98.8301574640235, None, None, 95.4209010670346, None, 91.7418158000136, None, 102.27078931104, None, None, 94.6955006630112, None, None, None]"
Nc1cccc2[nH]ccc12,"[106.532830439016, None, None, None, None, None, None, None, None, None, None, 89.4055997930265, None, 112.293363059025, 110.805539220036, 113.053276458033, 89.7174717660238, 117.338535419022, 117.485372525008]"
Nc1cccc2cc[nH]c12,"[105.160468255985, None, None, None, None, None, None, None, None, None, None, 84.8047038050143, None, 111.968940905988, 111.059052856003, None, 118.032560373017, 117.091924382002, 87.0700112950021]"
COC(=O)[C@H](C#N)OC,"[96.8152260649742, 100.929175069003, None, None, None, None, None, 88.2246278549762, 99.1131640230223, None, None, None, 97.4452451010244, None, None]"
COc1c(N)[nH]cnc1=O,"[56.4764375090184, None, None, None, None, None, None, None, None, None, 97.1383932000501, None, None, 86.7179787459278, None, 76.4161634930411, 103.620561170021]"
Cc1ncc(C(=O)O)cn1,"[103.141771803017, None, None, None, None, None, None, None, None, None, 91.6960076430222, None, None, 105.929794290005, None, None]"
Cc1ncc(C(N)=O)cn1,"[103.049527979964, None, None, None, None, None, None, None, None, None, 91.8823778160154, None, None, 102.233138770992, 111.363394721019, None, None]"
CC1=NCCC1=C(C)C,"[97.2055366629875, None, None, None, None, None, 94.6095319299786, None, None, 91.8397072040161, None, None, 79.0441711850406, None, 82.4471524920453, None, 81.7462249390315, None, None, None, None, None]"
Cc1ncc(CN)cn1,"[102.155327655011, None, None, None, None, None, None, None, None, 92.0235673410156, None, None, 104.389887204005, 78.8935690249928, None, 100.260877984014, None, None]"
CCON(CC)N=O,"[90.974372293025, 58.5428246459734, 38.4813619160083, 66.3138961019717, 82.6605055519704, 28.1255808890082, None, 101.656458000022, None, None, 96.4167578500172, None, 89.8574062730272, None, 101.261754839019, None, None]"
CN(C=O)NC=O,"[81.5516971489876, 78.4392525089984, None, None, 78.5183186430128, None, 94.2367915840279, None, None, 95.3826230180242, 89.7758301030191, 94.3930413250258]"
CC(=O)NC=C(C)C,"[89.1734214629706, None, 80.7252677959696, 111.650793843007, None, 99.3334196820013, None, None, None, None, None, 106.470707047995, 84.9810338339971, None, None, None, None, None]"
C/C=C/NC(C)=O,"[102.283966999936, None, 112.016631590011, 83.7297808880173, 89.2518600880222, None, 84.5003619400336, None, None, None, 107.597713212038, 92.4226630650424, 96.8691918390163, None, None]"
CC(=O)N1N=C(C)CC1=O,"[90.4447546969711, None, 89.3685767619773, None, None, 106.355245392036, None, None, None, None, 97.9347021210371, None, None, 87.9529164580201, None, None, 80.8652023030087, None]"
C=CC[C@H](C=O)CC,"[None, 98.4492595009864, None, None, None, None, 89.4520354590162, 109.777051969029, None, 105.942971979043, 83.5992590160258, None, None, 87.2902669540167, 97.4521477000426, None, 99.483394333015, None, None]"
C=C(C)CCOC(C)=O,"[None, 98.6130393500009, 97.0034787649983, 75.9756521750119, 93.3996945779655, 100.562082304002, 95.0945963869667, None, 110.381970645, None, 87.5349954640052, None, None, None, None, 95.8432146240028, None, 97.3398235890052, None, None]"
C/C=C/C=C/C=C/C(=O)O,"[103.199502630978, None, 118.892247703023, None, 120.032431555998, None, 108.859633811027, None, 110.603481322012, 77.9786609030199, None, None, 107.038602693023, 108.601727612, 108.367039246022, 109.322735452999, 109.308302746, 112.360506521999, 112.755209683001]"
COCC=C(C)C,"[84.7582681390245, 69.2788761270121, 95.4585516070109, None, 97.5218011990451, None, 95.1705249760247, None, None, None, None, 107.971708576022, 86.9633347650217, None, None, None, None, None]"
C[C@@H]1CC[C@@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.5398701430151, None, None, None, 97.5927097160088, None, 98.6004891699969, None, None, 96.9990862020094, None, 96.1299862369921, None, 89.6296205059959, None, 91.156977411992, None]"
C1CCN2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 97.5387439420024, None, 98.6180594220239, None, 90.8369478220153, None, 90.6154371450038, None, 96.1444189440271, None, 97.0819173900143, None, None, 99.364167622995, None]"
CC(=O)N(N=O)C(C)C,"[None, None, 72.1541223649581, 47.870151573953, None, 74.3855443689958, 82.7144713259768, None, 97.011008873015, None, None, 93.3356886599845, None, None, None, None, None, None]"
NC(=O)[C@@H]1C=CCN1,"[103.885997476957, None, None, None, None, None, None, None, 114.674759714005, None, None, 115.422750442007, 114.069213529036, 77.6774565830313, None, 92.6065232020063]"
C=C(C)CCCCO,"[None, 98.3262677369759, 96.4951964750332, 74.4934759170087, 87.4734995820178, 85.5771673840258, 94.80280470199, 110.476724504011, None, 88.114186271041, None, None, 85.4422529490097, None, 94.5317208140324, None, 94.0592065370126, None, 90.5169182320385, None, 103.377715187028]"
C[C@]12CCC[C@@H]1C(=O)C2,"[None, None, None, None, None, None, None, None, None, None, 99.194112684032, None, None, 98.8345500270124, None, 95.6781797570271, None, 98.2352789320273, None, None, 98.5088728560142, None]"
C=C(C)CCCCC(=O)O,"[None, 97.9773727330007, 96.0597052289912, 76.1406870419162, 88.0119023040139, 85.6154454330005, 95.350620058998, None, 110.649289479003, 110.388873244018, None, 88.2240003460134, None, None, 84.7984287149944, None, 97.1703961590049, None, 97.1685136320097, None, 91.8064492269931, None, 112.022279170996]"
Cc1ncoc1OC(C)C,"[111.064072928026, None, None, None, None, 110.630464208979, None, 89.4733707650337, None, None, 90.1868484980158, None, None, 116.032689190037, 95.4058408510369, None, None, None, None, None, None]"
CN(C)c1cnccn1,"[77.2105898868902, None, 98.2804595799845, None, None, None, None, None, None, None, None, None, None, None, None, 103.271038657012, 108.539604221015, 105.811822598017]"
NC1=CC(=O)CCC1,"[108.58541237797, None, None, None, None, None, None, None, 92.9623208050354, None, 113.322477819031, 92.5042392350148, None, 97.4301848850267, None, 87.9372287330241, None]"
C#C/C=C/C=C,"[None, None, None, 117.610246816013, None, 125.771001361009, 100.749079986012, 109.255591990008, None, 110.374440537001, None]"
NCCCON=C(N)N,"[86.4487773850367, 81.8830219010072, 86.2442094510182, 64.3836784179939, 56.6602976460179, None, 108.025674350028, None, 98.2748119990345, None, 90.3142328250152, None, 98.5446408690309, None, 94.3516257310233, None, 86.7048010570324, None, None, None]"
CNC(=O)COC(C)=O,"[None, 101.416122053022, None, 86.3100978960302, 89.5354941559839, 98.3281502639711, 95.2282558040216, None, 92.4032102860559, None, None, None, 91.1607424660182, None, 97.2287544960359, None, None]"
O=C(O)[C@@H]1CCCCCN1,"[None, 111.886109718019, None, None, None, None, None, None, None, None, 112.38246933705, None, 94.7965296120415, None, 97.358648859029, None, 97.5901996800508, None, 98.3538781330489, None, 88.9600684030456, None, 93.1223356000237]"
COc1c(N)c(=O)c1=O,"[60.8501752389977, 108.892891788014, None, 120.001683615039, None, None, None, None, None, None, None, None, 93.7228617130414, None]"
C[C@]1(CO)CCC=CO1,"[None, None, 97.6912286290097, None, None, None, None, None, None, 101.929424415046, None, None, 93.5691220080372, None, 102.757108786025, 97.8437133160171, None, 82.9102541340175, None, 111.922505240034, 109.19346859904]"
CC(C)(C#N)NO,"[74.8009553270171, None, None, None, 58.9958861440423, 64.9911071300298, None, None, None, None, None, None, 81.603152887036, 73.5873529210492]"
CC/C=C/OC(C)=O,"[74.8122504889886, 102.48853493399, None, 105.572741668979, 75.4598397769944, 95.9731089869959, None, None, None, None, 82.9209217869906, None, 109.200998707021, 111.089173287998, 97.0034787649983, None, None]"
Nc1[nH][nH]c(=O)c1N,"[104.748822352026, None, None, None, None, None, 112.85059105101, None, 80.107171431032, None, 68.397853491025, None, 82.1277504110313, None]"
C=C(C)C(=O)NCCO,"[None, 100.907212253987, 97.782217433994, None, 97.1892214290287, None, 81.9551854360033, 98.1405250730168, 108.525171514015, None, 88.7241250190349, None, None, 106.850349993035, 92.5958555490332, None, 91.0659886070077, None, 103.891017549016]"
N#CCC[C@H](C#N)CC#N,"[None, None, 84.9164004070176, None, None, None, None, None, None, 92.2431954910318, None, 102.09508679102, None, None, 93.5051160900204, None]"
O=C(O)CC1CC1,"[None, 111.775040624979, None, 93.4875458379934, None, None, None, 112.465300525019, 89.2336623270325, None, 105.711421158021, None, None, None, None]"
CC1(C)CC(=O)CC(=O)N1,"[81.8754917930262, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.7098128410231, None, 89.622717907049, None, 108.326251161018]"
C#CC1(OC)CCCCC1,"[None, 118.425381006989, 73.7655654769917, 85.1259884130235, None, None, None, None, None, None, 131.121770604, 94.9101087410044, None, None, None, None, None, None, 97.6052598960128, None, None, None, None, None]"
C#C[C@](C)(O)CCCCC,"[None, None, None, None, None, 89.7074316219778, 86.7951623530183, 87.4509092580035, 88.8747271790113, 131.286805471012, 101.554801542029, None, None, 105.787977256042, 98.6155493860303, None, 96.1324962730215, None, 97.2858578150344, None, 96.7600052730423, None, 100.046269906021, None, None]"
CC(C)[C@](C)(O)C1CC1,"[86.4494048939638, None, None, None, None, None, None, None, None, None, None, None, 94.2248689130224, None, None, None, 99.9697138079999, None, None, 105.774172058005, 104.689836505996, None, None, None, None]"
CCCCCc1cc1=O,"[89.425052572013, 87.1628826269816, 89.0830601670204, 80.0676383639892, 91.8334321139963, None, None, None, None, 99.6333689840287, None, None, 97.1647485780192, None, 96.7148246250137, None, 97.9968255120229, None, 87.9020882290415, None, 95.837567043017]"
CCC(C#N)(C#N)C#N,"[96.1080234220119, 72.2538962959916, None, None, None, None, None, None, 100.999456077004, None, None, 100.835676228025, None]"
C=CCC(C#N)(C#N)C#N,"[None, 104.568099760018, 57.5871284389964, None, None, None, None, None, None, 110.203130580024, None, 108.203886906006, None, None]"
CCCc1cccc(=O)o1,"[90.3481183110724, 74.1081853910184, 104.576884886032, None, None, None, None, None, None, None, 100.358141879089, None, None, 97.7445668940534, None, 83.2378138320823, None, 115.331134128025, 109.75069659106, 114.839167072054]"
NOCCC(=O)O,"[59.2707350860261, 56.7035957670156, None, 94.6741653570294, None, 110.857622467012, 85.4855510700074, None, 95.2012729170184, None, 92.9811460750235, None, 112.100717796012]"
CC(C)(C#N)OO,"[82.5569665670178, None, None, None, 60.3726408900263, 46.4281358919197, None, None, None, None, None, None, None]"
N#CCCON,"[None, None, None, 58.3558269640175, 57.8513097280071, 92.9252977739862, None, 94.9283065019942, None, 82.6379152279917, None]"
CC(C)=NOCC(N)=O,"[99.992931640977, None, None, 53.3821906299833, None, None, 105.037476492011, None, 88.2836137010056, None, None, None, None, None, None, None, None, None]"
CC1=NNC(=O)[C@@H]1N,"[107.165359511024, None, None, None, None, None, None, None, 85.6380357570505, None, None, 100.238915169034, None, 99.5568128860437, None]"
C[C@]12CCC[C@H](OC1=O)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9989573850253, None, 96.6985093910192, None, 99.8316618280275, None, None]"
CCc1nccc(C)c1C,"[79.7532563549625, 95.8350570069877, None, None, None, None, 101.852868317025, None, 102.323500066978, None, 99.7714209640012, None, None, 87.0323607550258, None, 105.688830834007, 112.11577801201, 91.0208079589791, None, None, 89.0786676039958, None, None]"
O=C1NCCCO1,"[None, None, None, None, None, None, None, 109.38109379003, 90.4811502190219, None, 98.9907997680102, None, 94.9647020240093, None]"
CC(=O)[C@@H]1CC=C(C)CC1,"[84.7237551440046, None, None, None, None, None, 101.018281347028, None, None, None, 94.8109623190407, None, None, None, 82.7433367400109, None, 108.580392306019, 88.3124791150397, None, None, 85.1692865340212, None, 97.6692658140295, None]"
C[C@@H]1CC=CC[C@@H]1CO,"[None, None, None, None, None, None, None, 94.3152302089726, None, 99.4400962120173, None, None, None, 83.5107802469995, None, 107.762748079014, 107.983003737993, 82.0248389350058, None, None, 93.1543385590143, None, 102.455276957002]"
CC[C@@H]1CCN(C)[C@H](C)C1,"[89.1106705629863, None, None, None, None, 79.9208012580032, None, None, None, None, 99.3754627850021, None, None, 97.100115151004, None, None, 98.8420801349934, None, 90.6832081170111, None, 91.76754366902, None, None, None, 99.8699398770022, None, None, 98.8219998470084, None]"
CCN1CCOC1=O,"[84.2600259929983, 93.1292381989706, None, None, None, None, None, None, 100.394537401033, None, None, 92.1973873340405, None, 90.9247990820075, None, 94.9866648390252, None]"
C=CCC1CCN(C)CC1,"[None, 99.7136901360043, None, None, None, None, 82.4352298209684, None, None, None, 109.553031255988, None, 105.646787731006, 84.5681329120052, None, 96.1488115070159, None, None, None, None, 91.6476894500015, None, None, None, None, None, None]"
CCCC1CCN(C)CC1,"[88.4084879920114, 87.2588915039889, None, None, None, None, 81.6721788769688, None, None, None, 100.141023765031, None, None, 96.341456770029, None, 97.280210234013, None, 95.609153767023, None, None, None, None, 91.6213340720324, None, None, None, None, None, None]"
O=C(O)CNC(=O)C(=O)O,"[None, None, 87.183590423965, 98.0533013219873, None, None, 91.4424940069846, None, 116.006333811961, None, 82.688115947972, None, None, 116.800132697026]"
N#CCCCCC(=O)O,"[None, None, 83.0771715279171, 89.9389824430352, 85.6323881759934, 94.2706770700137, None, 111.561687564982, 91.7386782549858, None, 98.9224012870046, None, 97.5594517389857, None, 92.2067999690167, None, 113.021273499007]"
COC1=NCCC1,"[77.0562226729589, 107.477231483986, None, None, None, None, None, 98.1348774919954, None, None, 88.0777907489546, None, 95.9141231410378, None, 90.5589613350037, None]"
N#CCCC1CC1,"[None, None, None, 98.7498363120122, None, None, None, 92.3862675430273, None, 97.2199693700224, None, 104.836673612018, None, None, None, None]"
c1cc2c(c3c1CCC3)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.978731703992, 109.795249730019, 86.6075371619926, None, 95.5539329750197, None, 86.9639622740201, None, 88.5766604040148, None]"
O=C(O)C=C1C=C1,"[None, 111.603730667983, 113.054531475994, None, None, None, None, 111.780060697002, None, 113.678902931023, None]"
O=C(O)CCCCC1CC1,"[None, 111.596200560002, None, 85.0657475489972, 88.1606219370308, None, 96.1456739619882, None, None, None, 111.719819833011, 92.2237427120096, None, 97.7182115160129, None, 97.5889446620183, None, 94.5116405260117, None, 104.457030667014, None, None, None, None]"
O=C(O)C(=O)CC1CC1,"[None, 109.84105788701, 83.5559608949568, None, None, 89.5166688859957, None, None, None, None, 82.0449192230264, None, 105.589056903009, None, None, None, None]"
COCC[C@H](O)C(=O)O,"[87.4534192940328, 88.9638334570004, 91.8346871320288, None, None, None, None, 112.195471655023, 96.6784291030342, None, None, 94.7896270130233, None, 99.6898447940288, None, None, 111.300016312036, None]"
NC(=O)Cc1cncnc1,"[101.745564277975, None, 75.4002264219666, None, None, None, None, None, None, None, 112.576369617989, None, 85.2370575059928, None, 104.53923434602, 107.323491779017, None]"
OC[C@H](O)[C@@H]1CCCCN1,"[96.6564662880184, None, None, None, None, None, None, None, None, None, 104.409967492025, 93.3312960970312, None, None, 112.681791130008, None, 98.6914779750169, None, 97.2061641720216, None, 97.9616850080046, None, 92.7075521510366, None, 92.8129736630201]"
O=C(O)C=C1C=COC=C1,"[None, 111.530939624024, 113.354480778022, None, None, None, None, None, None, None, 112.125190647022, 115.07071789304, 116.358366361035, 112.743287012031, None, None]"
O=C(O)C(=O)NCCO,"[None, 115.767252882994, 92.2049174419858, None, None, 106.727358228989, 83.7448411040149, None, None, 115.20374980099, None, None, 95.0833012249952, None, 103.929923106989]"
O=CC1=CCC(O)=CO1,"[None, None, None, None, None, 111.65769644199, None, None, None, None, 112.902674298021, 67.9334968310203, None, 74.3102432890076, 113.719063506993]"
COc1cc(=O)n(C)cn1,"[75.4711349389659, 105.89716382198, None, None, None, None, 90.3826313059852, None, None, None, None, None, None, 117.363008269996, 95.0713785539896, None, None, None]"
O=C1CCO[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 110.759103554011, None, None, 91.1193268720157, None, 96.4387206649974, None, None, None, 93.0765274429967, None]"
COCCN1CCCC1=O,"[84.9446383120177, 86.8434805460033, 79.7909068949744, 97.6473029989423, None, None, None, None, None, None, 95.4842794760173, None, None, 94.3271528800495, None, 94.0560689920205, None, 91.4619467860068, None, 96.3000411760265, None, 93.8050653920122, None]"
C#C[C@H](O)C(=O)O,"[None, None, None, None, None, 109.659707786005, 129.339017535007, None, 106.477609647013, None]"
CO[C@H](C=O)CC=O,"[85.6562335180402, None, None, None, None, 83.1311373019949, None, 95.4692192600196, None, None, None, 87.4232988620375, 89.462703112025, None, 89.4275626080067]"
CC(C)CCCCCC#N,"[87.0769138939846, None, 85.7779702640182, 86.9068589550216, 87.4025910650185, 89.7494747250143, 83.0815640910131, None, None, None, None, None, 94.7682917070415, None, None, None, 96.7022744450097, None, 95.3066944290376, None, 96.8704468570132, None, 98.5917040440191, None, 91.9375986080187, None]"
C=C1C=CC1=C,"[None, None, None, None, None, None, 110.133477081003, None, 113.447979619017, None, None, None]"
C=C1C(=O)C2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 103.982633862998, None, None, None, None, None, None, None, None]"
C[C@@H]1C(=O)C2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.6785496320217, None, None, None, 103.431680961034, None, None, None, None, None, None, None, None]"
CCC(=O)Nc1ncn[nH]1,"[86.4801528350289, 91.2034130780175, None, 89.5223164670528, 123.823213425022, None, None, None, None, None, 100.784220490048, None, None, 91.1500748130451, None, 100.262760511045, 116.663963244048, 106.951378942029]"
CN(C)c1ncn[nH]1,"[None, None, 106.159462583996, None, None, None, None, None, None, None, None, None, None, None, 115.860751724043, 86.7744545560349]"
CCC(C)(CC)C(=O)OC,"[None, 77.1559966039567, 79.2895272039562, None, None, 91.1287395069563, None, 100.194362030003, 92.3103389539693, None, None, None, None, None, 99.455156428015, None, None, None, None, None, None, None, 98.0840492630167, None, None]"
CN1CCCC[C@@H]1CN,"[79.0140507530097, None, None, None, None, None, None, 86.8761110139922, None, 93.6883487179858, None, None, 92.2463330359882, None, 98.760503965021, None, 97.6648732510049, None, 97.6987587369907, None, None, 89.6748011539888, None, 99.339067262987, None]"
N#CCNC(=O)CN,"[None, None, 90.7045434230286, None, None, 85.9317099689511, 86.9231741890161, 82.6021472150107, None, None, 84.8335692190127, None, 99.3302821370092, None]"
CCOC(=O)C[C@H](C)N,"[90.0801719679998, 94.9615644789815, 100.638010893025, None, 93.8238906620003, None, None, None, 101.423024652005, None, None, 96.0791580080135, None, 92.8889022520067, None, None, 100.734019770032, None, None, 100.061957631017, None]"
CC[C@@H]1CC(=O)N1,"[89.6710360999627, None, None, None, None, None, None, 100.067605212002, None, None, 97.3523737690092, None, None, 99.9057078900189, None, 108.274167914007]"
C[C@@H]1CC(=O)N1,"[None, None, None, None, None, None, 100.277820727007, None, None, None, 100.07890037401, None, 108.599217576007]"
CCNc1ccccc1N,"[82.290275242049, 68.3351025910051, 102.291497107988, None, None, None, None, None, None, None, 100.601615371045, None, None, 90.2834848840215, None, 82.9290794040413, 110.474841977051, 111.339549379044, 111.60310315902, 111.289976168026, 83.4229289870429, None]"
CCN[C@H](C)CC,"[81.0440423680565, 81.915024860069, None, None, None, 88.7536179420674, 100.264015529077, None, None, 89.0498021901044, None, 92.5600875360878, None, 99.575010647069, None, None, 96.4732336600886, None, 98.7893693790908, None, None]"
C[C@H](O)Cc1ccccn1,"[None, None, None, 102.157210182006, None, None, None, None, None, None, 101.432437287017, None, None, None, 106.830269705014, 89.5938524930149, None, 112.063694764999, 110.407071005008, 112.846198488021, 106.412976219998]"
CC(=O)c1ccc(C)cn1,"[89.1771865169611, None, 94.5323483229951, None, None, None, 104.829143503966, None, None, None, 94.1589804680104, None, None, 113.576618963996, 110.481744575998, 89.2600177050016, None, None, 106.164482656019]"
CCCN1CCNCC1,"[88.8264089859906, 80.4378686739818, 80.5401526409733, None, None, None, None, None, None, 100.676916450998, None, None, 96.7706729260154, None, 91.8648075639884, None, 92.6429187239857, None, 92.021057305022, None, 96.1996397359946, None, None, None, None]"
CC(C)CN1CCNCC1,"[87.5469181350108, None, 79.0611139280335, 80.8325718349841, None, None, None, None, None, None, None, None, None, 94.1351351260349, None, None, None, 92.4038377950186, None, 92.0800431510157, None, 91.4864196370163, None, 95.9335759200243, None, None, None, None]"
CC(=O)/C(O)=C\O,"[None, None, None, None, None, 108.320603579925, 91.4192761740075, None, None, 71.1996811760137, 105.936069379989, 69.4439109939878]"
CCN1CCNCC1,"[81.4807886320239, 79.6095567939686, None, None, None, None, None, None, 99.0391179609953, None, None, 90.720858657023, None, 91.1199543810142, None, 91.3665654179979, None, 95.4052133420029, None, None, None, None]"
CC1=CCON=C1,"[104.485896081012, None, None, None, None, None, None, 87.668027372026, None, None, 110.315454691025, None, None, 106.734888337041]"
C[C@H](CN)[C@H](C)CO,"[None, None, 90.4792676920266, None, None, None, 98.9769945700094, 98.7717991270281, None, None, None, 91.6658872110269, None, 99.5053571480309, None, None, 99.3064367950337, None, None, 91.1927454250087, None, 107.130219007006]"
CCC/C=C(\CC)C(=O)O,"[89.9854181089537, 70.8922017659696, 100.525686781987, None, 101.473852880983, 76.9545662149659, 104.19159435997, None, None, 99.6565868170058, None, None, 97.0737597729992, None, 80.0582257290129, None, 106.531575421019, 87.9623290929964, None, 100.624833203987, None, None, 112.103227832006]"
NNc1nc(=O)[nH][nH]1,"[70.0795776110237, 96.9821434590165, None, None, None, None, None, None, 83.0759165100273, None, 84.1916275120283, 84.1295041210425, 73.4248280900315]"
C=CCCc1ccc(C)o1,"[None, 100.121570985938, 60.0337860299901, 110.491784720008, None, None, None, 112.023534188993, None, None, 109.219823977045, None, 105.93795190702, 84.4457686570287, None, 83.9117584980215, None, 118.07397596702, 118.072720949023, 86.1726734250204, None, None]"
CCCCN(CCO)N=O,"[89.4488979140598, 88.2095676390142, 79.9490391630389, 68.6664273430246, 69.5524700510348, 76.6646570570201, 94.6095319300143, 43.1638340739929, None, 99.5072396750618, None, None, 97.1459233080667, None, 95.3192446090416, None, 87.8926755940296, None, 86.4368547140312, None, 89.2838630470485, None, 102.934066324042]"
CCCCC/C(C)=N/O,"[89.1614987920007, 87.9648391289187, 88.0520628799838, 75.6744478549876, 97.1867113929994, 97.8487333879688, None, 63.0633994819744, 99.7168276809964, None, None, 96.9890460579991, None, 97.6410279089938, None, 96.4205229040077, None, 85.3525191620223, None, 89.4470153869932, None, None, 82.6165799220099]"
C=C/C=N/O,"[None, 113.988264867991, None, 64.6729600669948, 110.393265806989, None, None, 106.926278581986, 81.8027007489959]"
O[C@@H]1CCN[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.637753259021, None, 98.7579939289916, None, 90.5595888440022, None, 95.0544358109968, None, 96.9413553740125, None, 95.5583255380087, None, 95.0600833920182, None, None]"
O=C1CCN[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 90.5181732500354, None, 90.8049448630248, None, 95.2521011460327, None, 95.6901024280326, None, 96.1274762010342, None, 97.2846027970376, None, None]"
CCCCCC(=O)NCC,"[87.2563814680309, 87.4722445639853, 87.9485238949956, 85.0130367929876, 87.5808036209965, None, 98.1882157569677, None, 83.6205943220076, 100.090195535981, None, None, 94.8517504040091, None, 97.2300095139971, None, 97.4559127540331, None, 92.1183211999904, None, 106.433056507983, 91.5021073620481, None, 100.961178028029, None, None]"
CCCCOc1nn[nH]n1,"[89.2487225429588, 88.7234975099651, None, 75.0569789989771, 113.428526839977, None, None, None, None, None, 100.369437041025, None, None, 97.0022237470015, None, 98.2359064410257, None, 96.2937660860067, None, 101.569861758026]"
N#CN1CCCCCC1,"[None, None, None, None, None, None, None, None, None, 91.3740955260146, None, 95.580915862023, None, 94.9101087410044, None, None, None, None, None, None, None]"
C[C@@H]1CCCCN1C#N,"[None, None, None, None, None, None, None, None, None, 100.083292936999, None, None, None, 98.5848014450009, None, 97.3134682110004, None, 97.5738844460206, None, 92.044275137999, None]"
NCCc1cnccn1,"[87.2783442830468, 71.8610756620203, 99.642781619005, None, None, None, None, None, None, 97.9409772110212, None, 90.5501762090259, None, 87.3969434840327, None, 106.362775500017, 107.085038359049, 106.374698171023]"
CCOC1=CC(=O)CCC1,"[92.7979134469511, 69.4526961199657, 104.721211955953, None, None, None, None, None, None, None, 101.692226013003, None, None, 98.4881650590308, None, 112.273282771005, 91.9608164409957, None, 97.4044570160204, None, 87.974879273036, None]"
C#CCNCC,"[None, 115.077620492005, 70.7466196779983, 83.2346762869832, 82.657368007014, 131.641975565007, 78.4128971309936, None, None, 90.5150357050076, None, 100.482388661008, None, None]"
O=c1[nH][nH]c2ccccc12,"[None, None, None, None, None, None, None, None, None, None, None, 80.1366643540289, 72.5369028550261, 112.923382095004, 111.040227586015, 112.181666457022, 113.193210965036]"
CNCC(N)=O,"[82.0624894749821, None, 81.202174636014, 102.282084473012, None, 92.822386298032, None, None, 92.3323017690209, 83.5867088360218, None, 114.502822248012, None]"
C=CCNC(=O)OCC,"[None, None, None, 104.399299838981, None, 100.577770028963, 93.5440216479935, 89.9885556540171, 109.487770320011, None, 107.668621729002, 78.3319484700196, None, 107.92590041903, 96.0490375760182, None, 101.503973313014, None, None]"
CCN(C)C(C)(C)CC,"[79.0058931359589, 76.037775565962, 76.1024089930129, 72.5607481969659, 80.5244649159772, None, 78.0828273969709, 87.8543975449478, 99.0127625829905, None, None, 89.2186021109992, None, 89.6484457760197, None, None, None, None, None, None, None, None, 95.3280297350194, None, 99.5831682640128, None, None]"
CCN(C)C(C)(CC)CC,"[78.7498694640346, 74.8216631240005, 74.8611961910077, 71.9947350789682, 82.0944924340083, 77.2256501029949, None, None, None, 99.0127625830261, None, None, 88.8734721610145, None, 89.3660667260193, None, None, 98.9995848940237, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@H](C)N,"[89.6603684470253, 86.8842686309716, 88.3946827940105, None, None, None, 100.130356112022, None, None, 97.4182622140212, None, 96.7493376200336, None, 97.7784523800392, None, None, 100.735274788029, None, None, 99.014017601023, None]"
CNCCCCCNC,"[82.7345516140331, 82.8387181079841, 80.593490906017, 87.6862251330158, None, None, None, None, 91.3383275129979, None, None, 93.2064218060255, 90.1862209890174, None, 97.4389700110046, None, 94.2054161340358, None, None, None, None, None, None, None, None, None]"
C=CCOC(=O)OCCO,"[None, 99.5197898549945, 80.5294849880002, 104.375454496934, None, 103.973221228022, 96.0327223419524, None, 97.2174593339574, 110.467939378033, None, 108.665106021019, 83.3200175110174, None, 98.1493101990303, None, None, None, 105.347465937977]"
CCCNC(C)=O,"[90.2558744880199, 82.2030514910196, 97.6529505799994, 98.9851521870245, 89.1200831980339, None, 99.8109540310084, None, None, 97.5657268290412, None, 92.657978940019, None, 106.969576703019, 97.378729147014, None, None]"
O=C1CCCC[C@@H]1CO,"[None, None, None, None, None, None, None, 98.5935865709787, None, 89.7965379000025, None, 97.4333224299831, None, 98.5584460669961, None, 97.4672079160046, None, None, 96.4757436960109, None, None]"
CC(C)=NOCCC#N,"[100.366299495962, None, None, 56.4871051619915, None, None, None, None, 90.1102923999951, None, None, None, None, None, 96.4067177060069, None, 94.3026800290043, None]"
CC(C)C[C@H](O)CC(=O)O,"[86.2241291629975, None, 84.0134149560146, None, None, None, 94.8636730750147, None, 111.141256535009, None, None, None, 93.6977613530334, None, None, None, None, None, None, 105.43155214405, 93.5277064140347, None, 108.762369916023]"
CC(=O)O[C@@H]1C=COCC1,"[94.5285832689689, None, 101.82212037596, None, None, None, None, None, None, None, 97.2419321850027, None, None, None, 113.607366905025, 109.650295150993, 94.3899037799981, None, 99.1131640230223, None]"
CC(C)C[C@H](C)OC=O,"[87.7659187760286, None, 87.520562757006, None, None, None, 102.561325977984, None, None, None, None, 94.8548879490369, None, None, None, 98.7159508260264, None, None, 102.002842968039, None, None, 97.5481565770143]"
CC[C@H](N)OC,"[90.2885049560089, None, None, None, 85.2320374340054, 99.1106539870287, None, None, 97.4483826460165, None, None, 100.985650879039, None, 93.3940469970155, None, None]"
C=C(C)CCC[C@H](C)CO,"[None, 98.2013934460058, 95.5614630830007, 74.9823054279873, 86.4067342820002, None, None, None, 94.3873937440044, 110.40644349601, None, 88.1116762350117, None, None, 84.7814859720372, None, 92.8317989330082, None, 93.0282092500117, None, None, 98.2622618190305, None, None, 93.152456032019, None, 103.653819147008]"
CCNCCCN(C)C,"[82.2469771209087, 82.6918810019625, 82.9403745660128, 80.101523849975, 79.9490391630032, 79.2587792629982, 78.8559184849095, None, 100.27029061899, None, None, 90.2314016370104, None, 93.0871950960055, 90.5363710110251, None, 96.7788305430305, None, 90.6198297079927, None, 91.4901846910068, None, None, None, None, None]"
O=CC(CO)CO,"[None, 83.8471250709707, 78.5867171240185, None, None, None, 89.3240236230184, 87.1873554779912, None, None, None, None, None, None]"
CCCNC(=O)NCC,"[89.815363170062, 82.4358573300025, 91.6357667790316, 96.39981510706, None, 95.5169099440062, 91.1431722139912, 84.0196900459987, 99.5982284800461, None, None, 97.8022977220503, None, 91.4324538630456, None, 100.840696300048, 100.606007934034, 91.8930454690598, None, 100.629853276045, None, None]"
CCCNC(=O)NC,"[90.1410403409531, None, None, 96.5604574110111, None, 95.7233604049843, 91.1105417460023, 99.478374260992, None, None, 98.1260923660176, None, 92.8274063700193, None, 100.959295500998, 100.429677905016, 93.1568485950079, None, None]"
CCCCc1ccncc1,"[89.3666942350177, 87.9253060619828, 78.4116421129254, 101.37407894995, None, None, None, None, None, None, 100.12094347701, None, None, 97.1245880020136, None, 97.6460479810168, None, 87.8569075810128, None, 111.811436146994, 105.897791331014, None, None]"
CCN(CC)CCCC#N,"[80.8771249739786, 77.5343845310001, None, None, 78.9657325600246, 83.4354791670469, 84.5995083619973, None, None, 99.3309096460076, None, None, 90.8538905650082, None, None, None, None, None, None, 94.8668106200424, None, 98.5201680180214, None, 92.6366436340372, None]"
O=C1O[C@H](CO)[C@H](O)[C@@H]1O,"[None, None, None, None, 96.9564155899745, None, None, None, None, None, None, 91.2442011629858, None, 107.181674744983, None, 110.439701473033, None, 109.979737375981]"
C[C@H]1CCC[C@@H](C)C1O,"[None, None, None, None, None, None, None, None, None, 99.2957691419893, None, None, None, 97.2871128329956, None, 97.5519216310047, None, 97.2626399819861, None, None, 99.3277721010155, None, None, None, None]"
O=C(O)C1CCOCC1,"[None, 111.364649739016, None, None, None, None, None, None, None, None, 88.5992507280291, None, None, None, None, None, None, None, None]"
C=Cc1cccc(C#N)c1,"[None, 114.87681761203, None, None, None, None, None, None, None, None, 108.982625575038, None, 101.862280952037, 110.574615908049, 111.786335787021, None, 112.095070215027]"
CCN(C)c1ccco1,"[None, 63.1889012819785, 63.2447495830159, 103.803793797986, None, None, None, None, None, 100.041877342996, None, None, 91.0722636969919, None, 90.5545687720148, None, None, 118.360747580009, 117.649779883021, 118.508212195029]"
CCOC(=O)/C(CC)=N/O,"[90.0042433789775, 93.9224095749299, None, None, 96.5014715649816, 99.1269692209875, 76.8987179139642, None, 66.3647243310217, 101.518406020014, None, None, 95.8620398938839, None, 86.1055299621186, None, 100.677543959996, None, None, 79.5637486370129]"
C=Cc1ccccc1NC,"[None, None, None, None, None, None, None, 100.673151396972, 75.1416927140129, None, 109.819722581029, None, None, 110.563948255004, 111.979608559033, 110.644269407016, 110.541985440024, 89.485920945002, 91.0666161160062, None, None]"
CC[C@H](C(=O)O)C(C)(C)C,"[88.8740996700129, None, None, None, 110.245801192023, None, 84.8172539849826, None, None, 100.058192577026, None, None, 96.8585241860433, None, None, 112.206139308032, 99.965321245011, None, None, None, None, None, None, None, None]"
CCCCC[C@](C)(O)CC,"[89.1978943139801, 87.6529671559927, 86.661502935999, 87.792274153962, None, None, None, None, 89.4645856390202, 100.132866148016, None, None, 97.0668571740166, None, 97.399436944033, None, 95.2213532050034, None, 96.8629167490322, None, 100.185576904026, None, None, 103.990791480014, 96.6671339410271, None, 99.0918287170049, None, None]"
CC(=O)[C@H](C)C(C)(C)C,"[82.7100787629522, None, None, None, None, 83.7686864459904, None, None, 94.3039350470011, None, None, None, 99.0259402719929, None, None, 100.004226802984, None, None, None, None, None, None, None, None]"
CC(=O)C(C)(C)C(C)C,"[84.026592645017, None, 78.4781580670072, 75.6449549319907, None, 71.2410967700161, 84.8944375920374, None, 94.5806665160515, None, None, None, None, None, None, None, None, 93.5151562340307, None, None, None, None, None, None]"
CCC[C@](C)(O)C(C)(C)C,"[87.7678013029881, 85.4704908539741, None, None, None, None, 82.8236578919865, None, None, 100.075135320019, None, None, 95.7133202610097, None, 95.8130941920075, None, 98.6105293140073, None, None, 102.991169643005, 98.9468741380141, None, None, None, None, None, None, None, None]"
C[C@H](NC=O)C(=O)O,"[None, None, 98.9581692999499, None, None, None, 110.345575122985, 100.190596976013, None, None, None, 112.128328192014, 94.7180909870255, None]"
NCCCc1cnc[nH]1,"[88.7172224200166, 84.1232290310227, 78.9249444749849, 113.306162585001, None, None, None, None, None, 98.5766438280215, None, 90.8689507810058, None, 96.75247516499, None, 85.3964447920184, None, 115.28030589901, 114.682289822022, 94.6195720739889]"
CCC[C@H](O)CN,"[89.339083839016, 88.586073038991, None, None, None, 90.6330073970308, 100.060075104021, None, None, 97.2551098740051, None, 98.9757395520126, None, None, None, 93.2440723460374, None, 99.1539521080264, None]"
CCC[C@H](O)CO,"[88.4831615629655, 88.6036432909823, None, None, None, 97.6780509400073, None, None, None, 96.1651267410104, None, 98.6048817330215, None, None, 104.54927449003, 94.3503707129195, None, 102.919006108009]"
CC(=O)O[C@H](C)C(C)C,"[94.1194474010032, None, 101.422397142971, None, None, None, 88.0219424479886, None, 97.2758176710241, None, None, None, 100.923527488017, None, None, 95.6806897930207, None, None, None, None, None, None]"
CCOC(C=O)OCC,"[None, None, 72.4101460369895, 77.9259501469746, None, None, None, None, None, None, None, None, None, 75.1015321380073, 89.4125023920447, None, None, None, None, None]"
C=C1C=Nc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 110.364400393009, None, 109.113147446993, 113.104104687012, 111.117411192998, 111.515251898992, 111.101723468002]"
Nc1ncccc1C(=O)O,"[114.06544847501, None, None, None, None, None, 113.420996732032, None, 111.392887644016, None, 100.388262311013, None, 105.161095765019, 113.980734760046, 111.001322028042, 113.438566984023]"
Cc1ccnc(=O)[nH]1,"[105.413981892023, None, None, None, None, None, None, None, 90.7139560580405, None, None, 116.473200508031, 102.046141089037, None]"
C=CCOC(=O)[C@H](C)O,"[None, 99.2066628640003, None, 102.43205912399, None, None, None, None, 110.40644349601, None, 107.962923450008, 83.1913781660212, None, None, 101.702266157013, None, None, 108.524544005017]"
CCCC(CN)CCC,"[None, None, 85.7240044900118, 78.765557188995, 85.7961680250079, None, None, None, None, None, None, None, None, None, None, 94.6434174160357, 89.9590627310202, None, 98.0514187950278, None, None, None, None, None, None, None, None]"
NCC(=O)NO,"[None, 84.8078413500063, None, None, 75.6995482149956, None, None, 83.2949171510094, None, 86.1864786230212, 76.869224991003]"
CCCOC(=O)CCOC,"[90.4083591749916, None, 94.7959021030074, 102.350482954017, None, 94.0284585960189, 82.721373924995, 85.5125339570106, 85.9913233240146, 100.202519647019, None, None, 97.97988276903, None, 96.3991875979902, None, 93.5540617919325, None, 94.219848841035, None, None, None, None]"
CC1(C)CC(C(=O)O)C1,"[88.8797472509986, None, None, None, 94.8988135789973, None, 110.974966650001, None, None, None, None, None, None, None, None, None, None, 90.7396839270112, None, None, None]"
NNC(=O)CNC=O,"[None, 84.7996837329913, None, 84.2945389880182, None, 98.5822914090072, None, 84.9540509470296, None, 82.0537043490399, None, None, 110.259606390024, 93.7874951400209]"
CCN(CC)[C@H](C)C#N,"[82.4628402169701, 80.3205244909927, None, None, None, None, None, None, 99.0359804160032, None, None, 93.8307932610185, None, None, None, None, None, None, None, 100.717704536002, None, None]"
CC(C)N1CCC(=O)CC1,"[81.2573954279816, None, 79.8342050160078, None, None, None, None, None, None, None, None, None, None, 92.5105143250346, None, None, None, 90.1818284260285, None, 90.1742983180119, None, None, None, None, None]"
CC(=O)NC(C)(C)C(=O)O,"[88.6532165019642, None, 95.6380191810215, 84.9879364330153, None, None, None, None, 109.343443250018, None, None, None, 107.715057395063, None, None, None, None, None, None, None]"
CC(C)/C=C/C=O,"[70.3638391879838, None, 99.9138655069983, None, 98.3030499039988, None, None, None, None, 77.5488172379994, None, None, None, 106.827759669021, 111.349589523018, None]"
CC(C)=CCC=O,"[97.6899736109772, None, None, 92.3511270389733, 68.6469745639667, None, 87.5914712740053, None, None, None, None, None, 107.438953435011, 75.4830576100071, None, 88.2836137010056]"
CC(C)/C=C/CO,"[73.986448644969, None, 98.0187883270031, None, 97.3172332650266, 81.3188913100047, None, None, None, 81.4450206190072, None, None, None, 106.618799172013, 107.940333126029, 80.9517985450041, None, 103.318101832035]"
C=COCCCCCC,"[None, 102.883865604026, 67.7590493289613, 88.5879555659863, 88.7165949109825, 87.6724199349793, 87.7012853489777, 89.2437024710072, None, None, 108.387747043006, 96.336436698006, None, 98.2509666570233, None, 97.1057627319898, None, 96.9633181889927, None, 97.0825448990127, None, 100.105883261013, None, None]"
C=COCCCCC,"[None, 101.62884760402, 67.7747370539931, 88.5804254580053, 88.8559019090232, 87.4465166949789, 89.4488979140241, 115.782313099027, None, 108.404689786034, 96.3640470940076, None, 98.2892447060337, None, 97.1760437400263, None, 97.186083884001, None, 100.161104053016, None, None]"
CO[C@]1(C)N=NC(C)=C1C,"[85.6229755410172, None, None, None, None, None, 113.077749308971, None, 114.112511649998, None, 97.3548838050028, None, None, 102.977991954002, None, None, 87.0041228500257, None, None, 81.8710992300016, None, None]"
CC1=CC(C)(C)N=N1,"[110.857622467012, None, None, None, None, None, None, None, 88.4888091440226, None, None, 116.881081358035, None, None, None, None, None, None]"
C/C=C/C1CCCCC1,"[101.193983867012, None, 98.7215984069765, None, None, None, None, None, None, 86.7575118130063, None, None, 106.919375983003, 106.756223643023, 82.8079701670261, None, None, None, None, 97.5268212709968, None, None, None, None, None]"
CC1(C)CCC(C)(O)CC1,"[86.7907697900294, None, None, None, None, 85.7610275209896, 96.978378405026, None, None, None, 99.2781988900337, None, None, None, None, None, None, None, None, None, 100.924154997016, None, None, 104.196614432029, None, None, None, None]"
CC(C)c1cccc(N)c1,"[77.1196010819773, None, 98.1788031220272, None, None, None, None, 105.663102965, None, None, None, None, None, 85.8695865780009, None, None, None, 111.916857659013, 110.510609990032, 111.993413757034, 92.462196132014, None, 110.739650775024]"
C=C(C)[C@H](CC)OO,"[None, 100.41148014399, None, None, 90.6988958419715, None, 45.5295430039769, 110.247683719018, None, 87.7998042620143, None, None, None, 98.2541042020154, None, 100.666248797989, None, None, None]"
CC1(C)O[C@@H]1C=O,"[94.500972873003, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.9939538889957]"
CCN1CC[C@H](C(=O)O)C1,"[81.8014457309634, 82.7376891589895, None, None, None, None, None, 110.877702754997, None, None, 99.8950402370101, None, None, 90.8118474620073, None, 89.5568294620013, None, 96.6006179870167, None, None, 111.245423028996, 87.7602711950071, None]"
CC(C)CC(=O)N(C)C,"[88.3833876320034, None, 84.0366327889916, 84.6246087220052, None, 91.4782620199656, 89.8323059129835, None, None, None, None, None, None, None, None, 93.471858113033, None, 90.8156125160335, None, None, None, None, None]"
CC1=CCCN1C,"[106.598091374994, None, None, None, None, None, None, None, None, None, 115.206259837019, 80.6631444050195, None, None, None, None, None, None]"
CN1CCC(C)(C)C1=O,"[96.6219532929985, None, None, None, 81.0804378900003, None, None, None, None, 92.1490691410198, None, None, 91.3722129990193, None, 97.17855377602, None, None, None, None, None, None, None]"
CC(=O)OCC=O,"[98.6569649800327, None, 101.448752520975, 85.1027705800108, 81.6332733189956, None, 97.5236837260404, None, None, 86.2956651890309, None, 90.6825806080127]"
N#Cc1nc[nH]c1C(N)=O,"[None, None, None, None, None, None, 114.433168749009, None, None, None, 117.018505829009, 104.458913194009, 117.944081604027, None]"
OCC(CO)C(CO)CO,"[None, 82.3844015919541, None, None, 89.1784415349936, None, None, None, None, None, None, None, 94.7896270130233, None, None, None, None, None, None, None, None, None, None]"
C=C(C=O)CC(C)(C)C,"[None, 94.0679916629904, None, None, 73.9136576010101, 86.4029692280097, None, None, 110.425896274996, None, 90.0186760860124, 89.1709114270126, None, None, None, None, None, None, None, None, None, None]"
COc1nn[nH]n1,"[73.7128547210177, 111.916230150014, None, None, None, None, None, None, None, None, 102.197370758011]"
Cc1ccc(/C=N/N)cc1,"[None, None, None, None, None, None, 66.2461251300358, None, None, None, None, None, None, 111.085408234008, 111.145649098034, 101.330153320025, 86.0270913370313, None, None, None]"
Nn1cnnn1,"[85.4353503499915, None, None, None, None, None, 89.2556251420127, None, 120.740889216992]"
CC(=O)Nc1nnc(C)o1,"[91.1080317100086, None, 82.7627895189618, 121.451856913981, None, None, None, 116.812055368031, None, None, 99.5794032100223, None, None, 98.2365339500241, 90.6097895640181, None, None]"
C=Cc1cc(C)cc(C)c1,"[None, 114.04913324098, None, None, 102.460924537988, None, None, None, None, None, 108.931797345987, None, None, 110.452879161999, 89.9916931990092, None, None, 111.201497399, None, None, None, None]"
O[C@@H]1COc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 105.034338947018, None, 93.5948498770079, None, 113.58101152702, 110.941708673014, 112.072479891012, 111.626948500996]"
COC(=O)Nc1ccoc1,"[None, 102.088811701, None, 91.3910382689718, 117.921491279977, None, None, None, None, None, None, None, None, None, 118.825731749048, 117.875055614023, 120.117772780139]"
c1cnc2c(n1)CNC2,"[None, None, None, None, None, None, None, None, None, None, 107.639756315039, None, 75.7070783230122, None, 91.167017556038, None, None]"
CC(=O)NOCC(=O)O,"[88.5459124630211, None, 80.966858760966, 65.3236868999392, 57.3348698209912, 92.257000688997, None, 114.79398642399, 97.4609328260205, None, None, 92.208682496012, 93.5308439590268, None, None]"
OC1CCNCC1,"[96.5817927169929, None, None, None, None, None, None, 103.569732941007, 92.2657858150105, None, None, None, None, 94.4426145360077, None, None, None, None]"
CNc1ncc(C#N)cn1,"[93.9562950610584, 114.016502772991, None, None, None, None, None, None, None, None, 91.6414143600531, None, None, 105.336170776041, 106.231626119027, None]"
NC1=N[C@H](N)C(=O)C(=O)N1,"[108.242792464015, None, None, None, None, None, None, None, None, None, 98.0313385070428, None, None, 101.512758439028, None, 96.7675353810233]"
C#C/C=C(C)/C=C/OC,"[None, 140.993742192009, None, None, None, None, 101.383491584997, 57.1390870130218, 120.592169584011, 102.228746208004, 88.2164702380325, None, None, 108.926777274036, 107.952883306033, None, None, None]"
CCCCCn1cccn1,"[88.0119023040496, 88.3664448890105, 89.6666435370094, 83.8414774900206, 99.8134640670021, None, None, None, None, None, 100.162359071049, None, None, 95.4955746380601, None, 98.1147972040461, None, 98.3231301920195, None, 92.1321263980269, None, 117.953494239039, 119.079872894048, 115.353096943041]"
CC(=O)N1CCNC1=O,"[91.8321770959995, None, 100.126591057961, None, None, None, None, None, None, 96.658976324012, None, None, None, None, None, None, 105.880221079023]"
CC(C)(O)CCCCCO,"[82.1591258610235, None, 96.5755176270087, 83.608671651002, 88.3469921100239, 85.3092210409889, 87.9391112600193, 85.6945115670149, 94.909481232006, None, None, None, None, None, None, 104.95527281304, 94.5436434850379, None, 90.974372293025, None, 91.9739941300338, None, 93.8991917420242, None, 90.1027622920141, None, 102.412606345039]"
CC1=CC(=O)OC(C)(C)O1,"[105.411471856029, None, None, None, None, None, 88.1712895900395, None, None, None, 89.9753779650147, None, None, 117.268254411021, None, None, None, None, None, None]"
NC(=O)OCCO,"[107.270153513974, None, 99.9565361190332, 94.407474032025, None, 96.7505926379947, 113.17752324004, None, None, None, None, None, None]"
C#C[C@](O)(CC)CCCC,"[None, None, None, None, 91.0189254319839, None, 89.4037172659955, 86.5052531950012, 89.8749765250185, 131.681508632014, 105.786722238045, 97.9528998820268, None, 99.2995341960155, None, None, 98.1035020420389, None, 96.2184650060184, None, 97.6510680530398, None, 100.176791778012, None, None]"
CCC(CC)C[C@@H](C)CC,"[None, 84.171547223972, None, None, 84.417530751993, None, None, None, 88.4473935500202, None, None, None, None, None, 93.9606876240116, None, None, None, None, None, 94.5587037009999, None, None, 99.15646214402, None, None, 96.1638717230136, None, 99.4400962120173, None, None]"
CCN1CCC[C@H](O)C1,"[82.0461742409876, 86.4883104520083, None, None, None, None, None, None, None, 99.4212709420292, None, None, 91.151329831042, None, 91.8378246770209, None, 97.913994324018, None, 99.148932036039, None, None, 105.408334311037, 92.3479894940169, None]"
CCC[C@H](C)[C@H](C)C(C)C,"[88.5151645220274, 86.1475730649411, None, None, None, None, None, 85.0695126030234, None, 100.130356112022, None, None, 96.369694675029, None, 95.9454985910299, None, None, 98.8847507470283, None, None, None, 98.0746366280405, None, None, 93.4354625910179, None, None, None, None, None, None]"
C[C@H](O)C(C)(C)O,"[None, None, None, 85.7127093280403, None, 98.2396714950162, 100.407087581037, None, None, None, 103.941218269032, None, None, None, None, None, None, 104.514133986012]"
Cc1ccc(NO)c(C)c1,"[102.936576359964, None, None, None, 85.905982100016, 51.9175846240071, None, 103.793753654012, None, None, 88.7667956309985, None, None, 110.907823186992, None, 79.5022527550255, 69.1056836429857, 89.5806748040125, None, None, 110.714550415017]"
C1=CN2CCCN2C1,"[None, None, None, None, None, None, None, None, None, 116.706006347014, 114.217305653019, 91.3094620990351, None, 96.7436900390122, None, 90.9530369870432, None, 75.1818532900185, None]"
C[C@H]1CC[C@@H](C)C1=NO,"[None, None, None, None, None, None, None, 62.2413626920166, None, 99.904452872022, None, None, None, 97.2067916810201, None, 97.1917314650224, None, None, 99.9063353990173, None, None, 82.064372002013]"
C[C@H]1CC(=NO)C[C@@H](C)O1,"[None, None, None, None, 62.5858651330029, None, None, None, None, None, 101.702266157013, None, None, None, 86.0107761030368, None, 82.530611189013, 86.0195612290146, None, None, 101.684068396023, None, None]"
CCC(/C=N/O)CC,"[None, 72.7295481179678, 98.6180594219882, None, 62.2702281059794, None, None, None, None, None, None, None, 81.7932881140197, 103.02756516502, 82.3969517720294, None, None, None, None, None]"
CC[C@@H]1COCN1,"[90.2050462590412, None, None, None, None, None, None, 99.9916766230158, None, None, 97.6096524590373, None, None, 92.8681944550233, None, 92.5801678240371, None, 91.9206558650258]"
CC1=C(C(=O)O)CCCO1,"[102.922771161999, None, 110.678154893037, None, 110.548260530008, None, None, None, None, None, 90.0563266260243, None, None, 108.423515056022, 86.0157961750241, None, 98.5120104010063, None, 94.9458767540211, None]"
CCOC(=N)N=C(N)N,"[94.4564197339728, 83.3005647319952, 102.680552687969, None, 107.267015969017, None, 109.195978635034, None, 105.364408681005, None, None, 100.695741721022, None, 105.790487292036, None, None, None, None]"
CCC1=NOC1=O,"[73.6068057000001, None, None, None, None, None, None, None, None, None, 79.5053903000176, None]"
CC[C@](C)(C#N)OC(C)=O,"[92.2871211210279, None, None, None, None, None, 98.7925069240115, 94.701148243997, None, 100.15545647203, None, None, 98.5565635400365, None, 102.558815942026, None, None, 97.2651500180154, None, None]"
CC1CCC(C)(O)CC1,"[89.4714882379671, None, None, None, 85.8752341589867, 97.0499144309881, None, None, None, 100.349356753005, None, None, 96.2398003120003, None, None, None, None, 100.88399442101, None, None, 104.031579565018, None, None, None, None]"
C[C@@H]1OC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, 100.381987220993, None, None, None, None, None, None, None]"
CC(C)(O)[C@@H]1CCCCN1,"[83.0188131910288, None, 97.4540302270022, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.770157658008, None, 98.4837724960063, None, 97.2613849640249, None, 97.8487333880044, None, 91.0176704140227, None, 93.0307192860054]"
C=C(C(C)C)C1CC1,"[None, 93.2114418780128, 75.6700552920344, None, 105.078892086013, None, None, None, 109.723086195023, None, 83.8483800890389, None, None, None, None, None, None, 94.0228110150331, None, None, None, None]"
CO[C@H](C)[C@H](O)C(=O)O,"[86.2617797030451, None, None, None, None, None, None, 111.473836305026, 94.1847083370167, None, None, None, 100.737157315024, None, None, None, 105.223846665039, None]"
CCOC(=O)C[C@H](C)O,"[90.467345021021, 94.5191706339927, 103.983261371997, None, 96.7788305429948, None, None, None, 101.522171074004, None, None, 96.2925110680098, None, 96.716707152009, None, None, 101.608139807001, None, None, 107.634736243016]"
CCCC(=O)C(C)(C)C,"[89.7174717660951, 82.520571045074, 82.1390455731098, None, 79.6315196090915, 76.6263790081168, None, None, 100.442228085127, None, None, 97.8098278301027, None, 90.083937022133, None, 99.4589214821125, None, None, None, None, None, None, None, None]"
O=NC1=C(NO)CCC1,"[None, 65.3845552729638, None, 95.5570705199762, 34.9899018399773, None, None, None, None, 61.4488188250201, 69.3736299860226, 70.0187092379991, None, 95.5740132630047, None, 88.9682260199893, None]"
O=CCCCCCC=O,"[None, 84.6861046040283, 81.8911795179866, 88.3808775960097, None, None, None, None, None, 88.3451095830287, None, 95.7641484900241, None, 96.4324455750132, None, None, None, None, None, None]"
Cc1cc(C)nc(N)c1,"[102.71067312, None, None, 99.6233288400184, None, None, 106.808306890034, None, None, 91.2485937260461, None, None, 113.052021440036, 91.1099142370395, None, None, 96.709177044028, None, 112.586409762035]"
C=Cc1ccc(CC)cn1,"[None, 111.611888284998, None, None, None, None, 77.4258254739889, None, None, None, 109.456394870018, None, None, 111.760607918015, 110.117161847027, 86.0001084500281, None, 100.157966508024, None, None, 104.831026031032]"
CCC(=O)CCCC(C)C,"[84.4714965259638, 83.5076427019717, None, 84.351642306981, 82.0963749609679, 87.6799500429959, 85.594110126983, 86.7123311650134, None, 100.339316608994, None, None, 89.4752532919933, None, 88.8377041479978, None, 96.8829970370171, None, 97.2093017170137, None, None, None, None, None, None, None, None]"
C1CNC2NCCNC2N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 83.4135163519954, None, None, None, None, None, None, None, None]"
Cc1c(N)cccc1O,"[105.089559738986, None, 105.848845629031, None, None, None, None, 112.631590409956, None, 90.1648856830356, None, None, 91.9445012070369, None, 112.498558502042, 110.922255894027, 112.539346587046, 86.6439326840434]"
CC(=O)c1ncc[nH]1,"[92.3548920929639, None, 106.875450352971, None, None, None, None, None, 94.1815707920247, None, None, 115.919110061003, 119.17588177102, 104.227362373023]"
CCOC(=N)CC#N,"[91.7041652600373, 83.1675328239744, 101.876086150002, None, 90.3889063960051, None, None, 101.539113816997, None, None, 96.8560141500139, None, 97.6648732510049, 87.1151919430307, None]"
C=Cn1nccc1C,"[None, 107.904565113048, None, None, None, None, 111.402927787991, None, 112.696851346041, None, 109.454512343023, 114.897525409014, 119.04096733604, 89.8812516150383, None, None]"
Cn1cnc(N)c1C(N)=O,"[61.8999977960224, None, None, None, 109.047259002017, None, 104.152688801997, None, None, None, 92.3643047280114, None, None, 114.989141723032, 81.6207231390273, None, 101.456910138026, None]"
CCC[C@H](CC(=O)O)OC,"[88.104146126995, 87.6843426059848, None, None, 94.42755432001, None, 111.623183447005, None, 87.0373808269774, 100.129101094026, None, None, 95.9875416940308, None, 98.1662529420232, None, None, 92.4396058080353, None, 111.921250222038, 94.064854118034, None, None]"
C=C(CN(C)C)C(=O)O,"[None, 95.4974571650553, 67.6153497680031, 80.9907041030485, None, 104.585042503047, None, None, 112.42890500304, None, 78.9092567500245, None, 91.9903093640282, None, None, None, None, None, 112.89514419004]"
C[C@H](N)C(=O)NO,"[None, None, None, None, 82.1465756809838, 75.7064508139425, 101.396041765001, None, None, None, 99.7080425550185, None, 86.6156947790077, 77.5287369500144]"
NC(=O)C(=O)NO,"[None, None, 87.9158934269709, None, 87.7659187759929, None, 120.415212045994, None, 92.4509009700068, 81.0528274939987]"
CCCCCOCC(=O)O,"[89.5499268629831, 87.5048750319742, None, 87.5224452839655, 87.2130833469619, 79.1797131289838, None, None, 109.763874279991, 100.206284701009, None, None, 96.8164810830067, None, 97.1158028760357, None, 98.2390439860177, None, 94.9766246950148, None, 84.6333938480187, None, None]"
C1=CCOCOC1,"[None, None, None, None, None, None, None, 108.412219894015, None, 78.6249951730288, None, 98.360153223033, None, None, None]"
C/C=C\C1OCC=CCO1,"[101.711051282991, None, 99.9759888980198, None, None, None, None, None, None, None, 86.0534467150361, None, None, 106.052158545017, 108.06332489004, 81.4374905110263, None, None, None, None, None, None]"
COCCNC(C)=O,"[84.4156482250335, 87.5481731530076, 81.3308139810102, 99.4620590269975, 100.235777624006, 91.6652597019929, None, 95.454159044022, None, None, 95.3230096630321, None, 92.122713763015, None, 108.618670355029, 97.3567663320338, None, None]"
CC(C)C1OCC=CCO1,"[88.2936538450159, None, 89.348496474028, None, None, None, None, None, None, None, None, None, None, 95.5300876330443, None, None, None, 95.3531300950274, None, None, None, None, None, None]"
CCOC(C)=C(C#N)C#N,"[89.9898106719782, None, None, None, None, None, None, None, None, 102.135874876024, None, None, 94.9151288130274, None, 89.8530137100026, None, None]"
CC(C)(C)C(C)(C)CN,"[82.3938142270016, None, None, 77.3969600600261, 83.8427325079818, None, 75.4278368180395, 85.8024431150278, 99.9377108490094, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.4704825660131, None, 97.8098278300313, None]"
CC(C)C[C@H](N)C(=O)NO,"[86.7035460389999, None, 86.9664723099781, None, None, None, None, 81.3596793950087, 75.4981178259691, None, None, None, 94.3252703529829, None, None, None, 97.6002398239898, None, None, 99.4369586669896, None, 86.065369386006, 77.0047669350175]"
CC[C@H](C)NC(=O)[C@H](C)O,"[89.9998508160242, None, None, None, 100.33931660903, None, None, None, None, 100.01050189304, None, None, 97.7113089170304, None, None, 100.557689741014, None, None, 108.049519692039, None, 101.37470645902, None, None, 103.138006749026]"
CC(C)CNC(=O)[C@H](C)O,"[88.3746025060613, None, 80.6581243330321, 100.261505493012, 100.091450554085, None, None, None, None, None, None, None, 95.6932399730604, None, None, None, 92.1616193210594, None, 107.817968871053, None, 101.262382348054, None, None, 103.131731659042]"
C[C@H](O)C(=O)[C@H](O)CN,"[None, None, None, None, None, None, None, 90.0004783250227, 100.947372830028, None, None, None, 106.731750792013, None, 104.98351071804, 92.8393290410249, None, 98.9518942100371, None]"
CN(C)CCCNCCO,"[78.2302920120979, None, 78.5063959721142, 80.241458357121, 81.2235099421028, 83.4292040770984, 85.8300535111007, 81.3433641610142, 97.7583720920899, 91.5642307531052, None, None, None, None, None, 90.614182127114, None, 96.8459740061106, None, 90.4290669721177, None, 93.3909094521304, 91.37472303512, None, 92.4891790191242, None, 105.509363260139]"
CN(C)c1nn[nH]n1,"[79.4024788240277, None, 109.325245489029, None, None, None, None, None, None, None, None, None, None, None, 89.2606452140357]"
NC(N)=NC1CCCC1,"[97.7878650150154, None, None, 79.4144014949976, None, None, None, None, None, 98.5038527839912, None, None, None, 85.0726501480155, None, None, None, None, None, None, None, None]"
CN(CC#N)CC#N,"[86.6445601930061, 73.8013334899727, None, None, None, None, None, 94.505992945026, None, None, 82.5739093100106, None, None, None]"
Cc1cncc(O)c1,"[104.014009312991, None, None, None, None, 112.706263981017, None, None, 89.9722404200226, None, None, 106.990912009037, 104.697994123012, 88.3382069840105, 111.268640862044]"
Cn1ccc(CO)c1CO,"[81.0013717559859, None, None, None, 106.183307926007, 85.6129353970069, None, None, 82.8255404190174, None, 93.7147040960263, None, None, 117.807284642015, 117.600206672003, 84.1131888870123, None, 103.943100795991, 79.3893011350253, None, 105.545758782011]"
CN(C)CC(C)(C)CN,"[76.2718364229775, None, 77.3022062010156, 76.3803954800601, 84.6829670590006, None, 75.5414159470024, 86.1193351600124, 90.1611206290094, None, None, None, None, None, 92.6247209630317, None, None, None, None, None, None, None, 90.5733940420386, None, 97.3868867640291, None]"
NC1=NC(N)=N1,"[125.122784564022, None, None, None, None, None, 89.0717650050132, None, None, None]"
CN(C)Cc1ccccn1,"[79.3259227260426, None, 70.6681810530001, 90.8093374260493, None, None, None, None, None, None, 91.8547674200494, None, None, None, None, None, 82.8945664090215, None, 112.545621676995, 110.093316505016, 112.423257422054, 105.833157904035]"
CN(O)c1ccccc1,"[66.6420833089992, 54.1107285789987, 80.3820203729802, None, None, None, None, None, None, 92.4151329569901, None, None, 66.5184640359902, 109.785837095007, 110.714550415017, 111.987766176012, None, None]"
CCCCCOC(=O)CO,"[89.5430242640005, 87.6535946649911, 89.0736475320085, 89.0849426940156, None, 103.172519743975, None, 91.6527095219889, 92.6623715030079, 100.311706213028, None, None, 97.2500898019821, None, 97.3486087150187, None, 98.1386425460215, None, 96.5912053520048, None, 82.9052340620302, None, 107.678034364014]"
O=C1N=c2ccccc2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 113.042608804989, 110.488647175016, None, None]"
CC(C)OC1CC1,"[86.0390140080012, None, 74.5003785159913, 94.214828769012, None, None, None, None, None, None, 93.4586804240306, None, None, None, 100.741549878049, None, None, None, None]"
Cc1nc(=O)cc(CO)[nH]1,"[98.8973009269966, None, None, None, None, None, 101.411101980999, 85.0186843740091, None, None, 94.7431913469978, None, None, None, 82.011033737005, None, 103.023172601995, 95.2320208580121]"
ON/C=N/c1ccccc1,"[57.566420642013, 81.8748642840278, None, 99.6716470330391, None, None, None, None, None, None, None, None, 104.591317593031, 110.790479004039, 110.712040379023, 111.693464455006, None, None]"
CCO[C@H](C)O[C@H](C)C#N,"[89.4488979139885, 86.8510106539843, None, None, None, None, None, None, None, 101.370941405029, None, None, 93.3074507550201, None, None, 102.408213782014, None, None, None, 103.806303834016, None, None]"
C=CCOCCC=O,"[None, 96.1870895559907, 71.6100720619763, 84.3779976849858, 78.5685193629931, 83.852145142958, None, 109.73814641102, None, 107.339807013012, 80.2866390050069, None, 93.058329682007, None, 88.9337130250051, None, 88.2886337729929]"
O=Cc1cccc(C=O)n1,"[None, 94.1721581570484, None, None, None, None, None, None, None, None, 92.7866182850153, 114.294489260002, 111.195849818014, None, None]"
ONc1ccccn1,"[58.1230211250345, 86.5454137710424, None, None, None, None, None, None, 69.5662752490356, 75.8413652490299, 113.970694616035, 110.358752812023, 113.380208647028, 106.25107889805]"
C=CC(=O)OC[C@H](C)CC,"[None, 104.093702955968, None, None, 95.3518750769948, None, None, None, 89.1872266610071, 110.76977120702, None, 111.976471014005, 96.0590777200285, None, None, 100.28660585302, None, None, 96.8635442579949, None, 99.6296039300026, None, None]"
CCC(CO)(CO)N(C)C,"[89.8956843220019, 78.2861403129569, 78.7737148060101, None, None, None, 77.2739682959799, 79.2939197670164, None, 98.591076534985, None, None, 97.239422149009, None, None, None, None, None, None, None, 90.1441778860165, None, None, None, None, None]"
CC(C)C1CCC(=O)CC1,"[86.1764384789753, None, 83.6676574969958, None, None, None, None, None, None, None, None, None, None, 94.584431570042, None, None, None, 95.3217546450352, None, None, None, None, None, None, None, None]"
CN(N=O)C1CCCCC1,"[68.748003512997, 47.0543898739794, None, 69.6578915629826, None, None, None, None, None, None, 90.8243976419043, None, None, 89.8216382600105, None, None, None, None, 97.7797073979647, None, None, None, None, None]"
NCCC(=O)NO,"[87.2030432030229, None, 89.5053737239886, None, 79.9528042169937, None, 96.1073959130135, None, 87.4515367670019, None, 92.4540385149989, None, 84.3591724149977, 74.7720899130186]"
CC1(C)CNC(C)(C)CN1,"[81.1758192580092, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.8645582180169, None, 94.2418116560152, None, None, None, None, None, None, None, None, None]"
Cc1ccc(C=N)cc1,"[None, None, None, None, 108.76111489799, None, None, None, None, 88.8176238600128, None, None, None, 111.21781263303, 95.8507447320194, 90.4039666120384, None, None]"
C[C@H](O)[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, None, None, 100.083292936999, None, None, None, None, None, 97.1038802050302, None, 98.808822158006, None, 90.7447039989985, None, 95.9065930330211, 89.2587626870048, None]"
NC(=O)C1=CCCC1,"[None, None, 102.40193869203, None, None, None, None, None, 110.501824864054, None, 110.992536902028, 80.593490906017, None, None, None, 85.2201147630355, None]"
CC1=CCN2CC[C@H](O)[C@H]12,"[106.958281541012, None, None, None, None, None, None, None, None, None, None, 87.0380083360472, None, None, 113.237136595032, 76.4971121540151, None, 88.6902395330134, None, 99.0522956500333, None, None, None, None]"
CC(C)(C)[C@@H]1O[C@]1(C)CO,"[80.4598314889977, None, None, None, None, None, None, None, 92.0103896520132, None, 97.8725787300512, None, None, None, None, None, None, None, None, None, 99.12822423902, None, None, 89.1414185040157, None, 102.376210823024]"
O=C1N=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 106.255471461003, 112.058674693012, 111.535959696012, 111.628203519028, 112.981112923001]"
CC(=O)N(CC(=O)O)N=O,"[None, None, 79.0642514729899, 71.455704847938, 85.9379850589709, None, 111.342686923964, None, None, 97.0423843229714, None, None, 94.8172374089536, None, 114.448856473969]"
C[C@H](CC=O)CC(C)(C)C,"[None, None, None, None, None, 82.6573680069783, 84.7971736969976, None, None, 98.8345500270124, None, None, None, 86.9457645130304, None, 87.7885091000072, 95.7961514490146, None, 99.1313617840121, None, None, None, None, None, None, None, None]"
Cc1nccn1[C@H](C)CO,"[110.941708673014, None, None, None, None, None, None, None, 97.5901996800151, None, 90.2966625730239, None, None, 115.289091025024, 117.68241035101, None, 102.622194351009, None, None, 96.202149772024, None, 104.76137253203]"
COC(C)(CC=O)OC,"[None, 88.5295972289553, 87.619709178934, 79.0554663469764, 84.1106788509474, None, None, None, None, None, None, 102.377465840985, None, None, 91.6018812929745, None, 88.4618262569837, None, None, None]"
CC[C@@H]1C(=O)COC1=O,"[91.0540659359665, None, None, None, None, None, None, None, None, 101.577391866007, None, None, 98.5810363910104, None, None, 86.1538481549966, None]"
C=C[C@H](O)CN(C)C,"[None, None, None, None, 82.5400238240249, 78.7542620269878, None, 109.62142973703, None, 107.218070267034, None, 101.98841026104, 92.475373821052, None, 92.6510763410365, None, None, None, None, None]"
CO[C@H](C)CCOC=O,"[85.5677547490496, None, None, None, 89.2079344579905, 95.8802376549806, 103.320611868029, None, 94.85363293104, None, None, None, 100.42026527004, None, None, 99.7613808200265, None, 96.7267472960193, None, 98.2559867290463]"
C=C[C@H](CO)N(CC)CC,"[None, None, None, 97.0913300249905, None, 75.964357012969, 80.1554896239814, None, None, 109.239276755996, None, 106.990284500003, None, 90.6731679730008, None, 103.346967245998, 94.1533328870246, None, 98.7128132809987, None, None, None, None, None, None, None]"
NCC(=O)N1CCCCC1,"[85.4504105660248, 78.2466072459854, None, None, None, None, None, None, None, None, 100.99318098702, None, 80.0783060169979, None, 91.1770577000127, None, 98.7893693790194, None, 97.4879157130237, None, None, None, None, None]"
N[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O,"[None, None, None, None, 98.9349514669729, None, None, None, None, None, 105.906576456992, None, None, None, 93.9820229299934, None, 104.339686484024, None, 106.051531035983, None, None]"
NNC(=O)Nc1nn[nH]n1,"[None, 84.7839960080309, None, 93.6237152909707, None, None, None, None, None, None, 83.6431846460576, None, 93.9449998990156, 103.629346296034, None]"
Cc1cc(C)nc(C=O)c1,"[None, None, None, 100.499331404018, None, None, 93.9500199710029, None, None, None, None, None, None, None, 91.3226397880375, None, None, None, 114.181537640038]"
CC(=O)/C(=N/O)C(C)C,"[87.0969941819696, None, 90.0387563739617, None, 61.4475638069876, None, 74.8699813170212, None, 94.648437488023, None, None, 79.2217562320203, 86.7512367230222, None, None, None, None, None, None]"
CC(=O)[C@H](N)CC(C)C,"[84.9509134020375, None, None, None, None, 86.932586824028, 88.1788196980205, None, 94.772056761032, None, None, None, 101.236654479047, None, 98.09910947905, None, 95.5815433710214, None, None, None, None, None, None]"
CC(C)C(C(N)=O)C(C)C,"[None, None, None, 85.5564595870424, 100.784220490012, None, None, None, None, None, None, None, None, None, None, None, 92.5933455129325, 112.637865500047, None, None, None, None, None, None, None, None]"
CC(=O)C(N)C(C)=O,"[None, None, 58.1732218450148, 80.2678137350188, None, None, None, None, None, None, 68.6802325410254, 99.6823146860122, None, None, None, None]"
CC(=O)[C@H](N)C(C)C,"[None, None, None, None, None, 88.5032418509862, None, 94.6710278120374, None, None, None, 100.31484375802, None, 95.2207256960406, None, None, None, None, None, None]"
CN1CCNC(=O)CC1,"[81.6665312960187, None, None, None, None, None, None, None, None, 92.1346364340206, None, None, 91.4544166779901, None, 93.2271296029732, None, 107.880092262039, 96.5673600099936, None, 91.2485937260104, None]"
CCC1CCC(=O)CC1,"[88.8100937520318, 86.6458152109673, None, None, None, None, None, None, None, 99.3428323170132, None, None, 97.0015962380031, None, 95.8965528890108, None, None, None, None, None, None, None, None]"
C=C(C)C(=O)N(CC)CC,"[None, 97.1666311050144, 90.9919425449807, None, 88.793778517966, None, 81.8353312169849, None, None, 108.261617734003, None, 88.4335883520193, None, None, 91.0785387870117, None, 99.6722745420018, None, None, None, None, None, None, None]"
N[C@@H]1CO[C@@H]2[C@H](N)CO[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.997951713, None, None, 93.0614672269991, None, None, None, None, None, None, None, None]"
Cc1ccncc1C#N,"[106.635741915042, None, None, None, None, None, None, None, None, 90.8921686140542, None, None, 112.838040871041, 106.58365866803, 107.440208453044]"
CNC[C@H](N)C(=O)O,"[86.6326375220362, 84.1445643369688, None, None, None, None, 112.078127471998, 92.3253991700026, None, None, 96.316356410021, 90.7258787290104, None, None, 100.52066671, None, None]"
NC1=NC[C@H](O)CN1,"[107.06433056203, None, None, None, None, None, None, None, 98.2465740940344, None, 86.7048010570324, None, None, 103.328769485044, 91.4468865700448, None, 96.2887460140194]"
CCCC1(O)CCCCC1,"[87.777213938, 87.5324854279759, 83.5948664530012, 96.8296587720091, None, None, None, None, None, None, 100.057565068028, None, None, 95.7083001890224, None, 97.1089002770175, None, 103.713432502, None, None, None, None, 98.0338485430008, None, None, None, None, None]"
CCOC(=O)C/C(C)=N/O,"[90.307330225997, 94.8592805119901, 101.266147402008, None, 79.8712280470213, 92.9993438359776, None, None, 64.0027804549925, 101.517151002017, None, None, 96.2103073891461, None, 83.9650967630295, None, 89.8454836020216, None, None, 82.9893202679963]"
C[C@]1(O)CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.346846717011, None, None, 103.076510867039, 96.3113363380337, None, 95.5438928310094, None, 96.0741379360261, None, None, 102.637882076005]"
CC(C)CCCCCC=O,"[87.401336046986, None, 85.6160729419989, 87.1038967809522, 86.9959652330107, 87.9786443269909, 81.9551854359676, 84.3635649780223, None, None, None, None, 95.0456506850189, None, None, None, 97.3203708100186, None, 95.9385959920117, None, 96.6470536530065, None, 97.7552345469908, None, 88.7115748389952, None, 89.0140341770163]"
CC(C)NCC(C)(C)N,"[81.7801104249816, None, 81.0132944269915, 84.8423543449905, 73.3758823880124, 82.0348790789805, None, 88.337579475012, None, None, None, 90.1435503770181, None, None, None, 92.5186719420141, 89.2656652859874, None, None, None, None, None, None, None, 98.8778481480101, None]"
O=c1[nH]oc2c1CNCC2,"[None, None, None, None, None, None, None, None, None, None, None, 89.6020101100299, 80.9806639590025, None, None, 90.9706072390345, None, 89.2010318590079, None]"
Cc1cc(C=O)c(C)n1C,"[110.540730421992, None, None, 108.21643708601, None, None, 110.365655411006, None, 78.423564784038, None, 87.0605986600258, None, None, 117.01662330205, 88.223372837015, 85.0004866130193, None, None, 91.8999480680067, None, None]"
COC(=O)/C=C/OC(C)=O,"[94.290757357856, 99.7984038508617, None, 109.253709462888, None, 107.759610533879, 80.0714034178726, 97.642910435882, None, None, None, None, 114.168987459891, 112.993035593864, 96.9695932790125, None, None]"
CCC(CC)C(=O)NC,"[None, 80.8733599199881, None, None, 85.8997070100319, None, 97.1791812850184, None, None, None, None, None, None, 90.1943786060325, None, None, None, None, None, 106.099849229004, 92.5506749010046, None, None]"
CNC(=O)[C@H](C)OC(C)=O,"[99.9006878180315, 100.77731789103, None, None, None, None, 98.4047063620275, 94.6340047809881, None, 91.2115706949969, None, None, 105.897791331014, None, 100.877091821992, None, None, 96.1808144660065, None, None]"
NC(=O)c1cccnn1,"[None, None, 101.510875911997, None, None, None, None, None, None, None, None, 113.695218165017, 111.481993922005, 108.544624293002]"
C[C@H](N)c1ccncc1,"[None, None, None, None, None, None, None, None, None, 101.532211218014, None, None, None, 100.535099417035, None, 111.940703001024, 105.884613642012, None, None]"
C[C@@H]1CC[C@]2(CCCO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.133115493988, None, None, None, 96.8804870009878, None, 97.4703454609967, None, 97.8330456630084, None, 96.666506431993, None, 93.0181691060014, None]"
NCC(=O)CCCC(=O)O,"[84.8781223580786, 78.2284094850314, None, None, 84.3315620190317, 86.5347461180337, None, None, 112.034201842002, 99.3415772990164, None, 74.3780142610505, None, 93.6030074940229, None, 98.5973516250405, None, 93.2992931380764, None, 112.152173534061]"
NC(=O)Cc1ccccn1,"[104.290113273007, None, 79.5606110920208, None, None, None, None, None, None, None, 115.205004819022, None, 88.5848180210299, None, 112.401922116001, 110.623561610032, 112.843688452027, 106.327634995999]"
O=C(O)CCC(=O)/C=N\O,"[None, 112.720696688052, 95.8733350560694, 80.5188173350272, None, None, 91.4242962460305, None, 60.4805724380391, 112.427649985079, 93.95566755206, None, 91.0151603780647, None, 102.014138130046, 76.8861677340672]"
CC[C@H](N)[C@H](C)O,"[90.4830327460528, None, None, None, None, None, None, None, None, 97.7866099970899, None, None, 99.9496335200863, None, None, 100.761002657071, None, None, 105.692595888069]"
O=c1[nH]ccc2[nH]ccc12,"[None, None, None, None, None, None, None, None, None, None, None, 95.6235864740222, 112.111385449021, 115.588412818017, 90.7434489810017, 118.172494880021, 119.344054183023]"
C[C@@H]1CCCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 102.753971240997, None, None, None, 97.1201954390247, None, 94.9389741550029, None, 88.9092401739955, None, 88.9274379350209, None, 96.4368381380022, None]"
N#CCC1CCCCCC1,"[None, None, 81.0484349309741, None, None, None, None, None, None, None, 92.4063478310123, None, 95.9197707219878, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCC[C@H](C)NC,"[89.1684013910189, 87.4659694740011, 87.5450356079799, 86.1638882989713, 87.0856990199981, None, None, None, 81.8221535280181, 100.144161310023, None, None, 97.0574445390047, None, 97.2896228690249, None, 97.145923308031, None, 95.7346555670272, None, 96.6081480950333, None, None, 99.5812857370175, None, None, 92.5870704230197, 90.1592381020142, None, None]"
NC1CCCCCC1,"[85.358166743008, None, None, None, None, None, None, None, 98.8540028059989, None, 87.1898655140205, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1CCCCCCC1,"[83.783746661988, None, None, None, None, None, None, None, None, 100.460425846009, None, 85.9649679460098, None, None, None, None, None, None, 94.1307425630103, None, None, None, None, None, None, None]"
Cc1nc(N)ncc1N,"[99.9640662270142, None, None, 110.701372726014, None, None, None, None, None, 90.3700811260169, None, None, 98.1323674560374, None, 104.937702561013, 85.8024431150278, None]"
CCOC(=O)C1CCCC1,"[90.0280887210956, 94.7789593600145, 100.526314291057, None, 89.470233220006, None, None, None, None, None, 101.434319814047, None, None, 96.0571951930689, None, 86.4726227270479, None, None, None, None, None, None, None, None]"
COc1c[nH]ccc1=O,"[62.408907594986, 100.887131966038, None, None, None, None, None, None, None, 96.4669585700331, None, None, None, 82.6881159480433, 111.40167277003, 115.128448721037]"
C[C@@H]1CCC[C@@H]1N,"[None, None, None, None, None, None, None, 100.279075745004, None, None, None, 96.5836752440238, None, 95.5934660420269, None, 96.1481839980175, None, None, 99.074885974012, None]"
CNC[C@H](C)C#N,"[84.3591724149977, 84.8674547049985, None, None, None, None, 92.2193501490207, None, None, 92.3448519490249, 91.0841863679975, None, None, 101.360901261019, None, None]"
C[C@H](C(=O)NN)C(C)(C)O,"[None, None, None, 83.4881899229852, 80.6430641169988, None, 84.2706936459714, None, 96.3552619679941, 99.3478523890005, None, None, None, 79.3328253250252, 86.1005098900243, None, None, None, None, None, None, None, 104.477110954999]"
CCCC(=O)C(=O)CCC,"[89.2926481730263, 81.1199709569718, None, None, 75.0312511300064, None, None, None, None, None, None, None, 97.6404004000311, None, 87.9384837510209, None, None, None, None, None, None, None, None]"
CC1(C)CC(=O)C(C)(C)O1,"[None, None, None, None, None, None, 68.5992838800515, None, None, None, None, None, None, None, None, None, 90.7014058780365, None, None, None, None, None, None, None]"
NC1(C(=O)O)CCC1,"[81.5899751979266, 87.8041968250033, None, 109.705515942996, None, None, None, None, None, None, None, None, None, 98.7805842530059, None, None, None]"
CCCc1ncc[nH]1,"[89.0868252209752, 77.1095609380026, 108.262245243001, None, None, None, None, None, 99.2279981700178, None, None, 96.5554373390237, None, 87.8041968250033, None, 115.619160759011, 118.875304959958, 93.8891515980139]"
OC1[C@@H]2CCC[C@@H]1COC2,"[None, None, None, None, None, None, None, None, None, None, None, 101.532211218014, 94.2982874660153, None, None, None, 91.514030033018, None, None, None, None, None, None, None, None]"
C=C(CCC)C1CC1,"[None, 95.3725828740139, 75.6694277830003, 88.8119762789914, 104.990413316987, None, None, None, 109.243041810022, None, 85.8187583490222, None, 96.8704468570132, None, 100.153573944999, None, None, 93.8759739090115, None, None, None, None]"
C[C@@H]1OC(=O)CC1=O,"[None, None, None, None, None, None, None, None, 101.662733090042, None, None, None, 91.2862442660224, None]"
COC(=O)CC/C(C)=N\O,"[93.0583296820427, 101.407964436007, None, 95.1542097420302, 74.8335857950417, 97.70126877302, 100.328648956021, None, 64.1038094040228, 98.2986573410099, None, None, 92.584560387026, None, 88.7059272579025, None, 88.6701592451355, None, None, 82.051821822009]"
CCOC(=O)[C@H](C#N)N=O,"[91.4995973260544, None, None, None, None, None, None, None, None, None, None, None, 96.6627413780739, None, None]"
O=C(O)CCNCCO,"[None, 112.232494686001, 94.6540850689731, 78.512043552993, 82.8336980359968, 86.3044503149374, 81.4770235779978, 97.3944168719744, 112.782820079002, 93.1016278030404, None, 91.4468865700091, None, 94.6239646370135, 91.6470619410031, None, 92.5469098470141, None, 103.845209392024]"
CO[C@@H]1C[C@H](O)[C@H](CO)O1,"[86.9012113740359, None, None, None, None, None, None, 96.8503665689568, None, None, 96.6219532930342, None, None, None, 96.2743133070558, None, None, 106.928788618051, None, 93.1035103299999, None, 108.139253478991]"
N#CC(C#N)=NO,"[None, None, None, None, None, 71.6376824579779, 83.2924071150158]"
C[C@@H]1CO[C@](C)(C2CC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.27556003702, None, None, None, 93.8565211300249, None, 102.526812983036, None, None, 106.423016364008, None, None, None, None]"
CCC[C@H](C)C1CC1,"[88.4975942700004, 87.4697345279916, None, None, None, None, None, None, 100.039367307002, None, None, 96.4864113490197, None, 97.2902503780233, None, None, 100.336806573036, None, None, 104.59194510203, None, None, None, None]"
CCCCOC(=O)CC#N,"[89.3014332990041, 88.8195063870081, None, 96.835933862029, 103.191345013999, None, 82.9265693680477, None, None, None, None, None, 97.0028512560356, None, 98.1292299110453, None, 96.6696439770208, None, 89.8624263450502, None]"
C=C(C)COC[C@]1(C)CO1,"[None, 101.468205299962, 94.8536329310044, 73.9902136989952, 84.2211204349895, None, None, None, None, None, 110.461664288013, None, 88.7680506489953, None, None, 82.2551347379951, None, 96.1268486920001, None, 100.279075745004, None, None, 103.415993236002, None]"
CCN(CC)CCCNC,"[80.6198462840218, 76.0534632910294, None, None, 76.3088594540623, 79.3598082120641, 79.9032310060475, 82.8079701670618, 82.9861827230399, 99.3089468310274, None, None, 89.9728679290924, None, None, None, None, None, None, 93.4775056940544, None, 96.5962254240634, None, 90.3889063960764, None, 93.4561703880726, 91.270556541062, None, None]"
CCOCC(=O)COCC,"[88.6732967900205, 85.733417124988, 76.9432710529587, 78.3212808170109, None, None, None, None, None, 101.507110858006, None, None, 94.2794621960272, None, 80.4654790700191, None, None, None, None, None, None, None, None]"
C[C@@H]1OC(=O)[C@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 101.919384271, None, None, None, None, 101.134998021018, None, None]"
C#C[C@H](CCC)N(C)C,"[None, None, None, 88.4392359329694, 89.5882049119935, None, 82.3994618079517, None, 130.789818342982, None, 97.4766205510165, None, 97.4339499390172, None, 100.095215608004, None, None, 92.8186212440058, None, None, None, None, None]"
COC(C=O)OC,"[None, 72.5444329630071, 77.8048409100307, None, None, None, None, None, None, 75.337475522018, 88.8019361350168, None, None, None]"
CCCCOC(=O)NC,"[88.9324580070083, 88.5245771570036, 88.1104212169435, 93.2396797829772, 101.746819296008, None, 103.389637858033, 97.3850042369981, None, None, None, 96.7744379800415, None, 98.3086974849846, None, None, None, None, None, None, None]"
O=C1CCNC(=O)N1O,"[None, None, None, None, None, None, None, 78.6789609469996, None, 94.3497432040281, None, None, None, 107.900172550024, 85.6129353970069]"
CC1(C)CCOC(=O)C1,"[85.4133875349756, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.8604067130028, None, 93.372711690998, None, 91.5962337119888, None]"
CC(C)CNC=O,"[None, None, 81.1293835920194, None, 99.6063860970255, None, None, None, None, 95.7264979500121, None, None, None, None, None, 108.298013256018, 93.8420884230257]"
CCCCCCOC1CC1,"[89.2462125070365, 87.663007299896, 87.4678520009964, 88.5590901519878, 85.9593203649884, 74.4589629219888, 94.795274594009, None, None, None, 100.206284701009, None, None, 97.0831724079398, None, 97.1045077140286, None, 96.9677107520173, None, 98.1944908470589, None, 93.9073493590393, None, 101.835298065034, None, None, None, None]"
CCCN(C)C[C@H](C)O,"[88.8992000299852, 80.8162566009896, 78.7479869370037, 78.4436450719873, 82.0926099070487, None, None, None, 100.797398179015, None, None, 96.7261197870208, None, 91.6834574630182, None, 91.8095867720208, None, None, 95.1084015850388, None, None, 101.383491585033, None, None, 107.321609252022]"
CCN(C)C[C@H](C)O,"[82.0944924340083, 78.0527069649756, 77.9956036460128, 81.610682995017, None, None, None, 99.3472248800021, None, None, 91.2755766130136, None, 92.2814735400065, None, None, 94.4796375670212, None, None, 101.423652161003, None, None, 107.269526005011]"
CN1CCN(CCO)CC1,"[82.2482321389768, None, None, None, 85.4660982909852, 80.8438669969912, 97.1176854029953, None, None, None, 92.1390289970095, None, None, 91.7104403500215, None, 92.6592339580159, None, 91.4293163180178, None, 91.6878500259715, None, 105.929794289969, None, None, None, None]"
CCC[C@H](O)CN(C)C,"[89.3441039109677, 88.9123777189876, None, None, None, 82.7527493749872, 79.1426900979702, None, 100.002971785023, None, None, 97.214321789001, None, 99.017155146015, None, None, 106.490787336015, 94.0654816269967, None, 92.3555196019979, None, None, None, None, None]"
N[C@@H]1CCCC1=O,"[None, None, None, None, None, None, None, 102.471592191033, None, None, 97.7081713720026, None, 96.904959852033, None, 89.617697835026, None]"
CC(C)NC(C)(C)C,"[79.4213040939802, None, 79.6534824240004, 79.2154811420005, 78.6130725020233, None, None, None, None, None, 90.6417925230086, None, None, None, 93.2798403590185, 100.159221526021, None, None, None, None, None, None, None, None]"
CN(C)CCC(=O)C1CC1,"[79.7607864630148, None, 78.9538098889834, 74.8731188620133, 83.7078180729657, None, None, None, None, None, 91.6087838919928, None, None, None, None, None, 90.9360942440147, None, 89.952160132002, None, 104.169004035992, None, None, None, None]"
CC[C@H](CO)NC(C)C,"[89.8134806429954, None, None, 97.3617864039854, None, 81.9890709219891, 81.5837001080138, None, 98.6776727770161, None, None, 97.4941908030078, None, None, 91.706675296031, None, 103.649426584019, 94.0265760690236, None, None, None, None, None, None, None]"
CC(C)NC(=O)CN,"[82.7025486549712, None, 99.6026210429993, None, None, 83.0665038750154, 86.0628593500123, None, None, None, 92.2557456710001, None, None, None, 108.926149765002, 85.4629607459931, None, 98.5314631799929, None]"
CC(C)NC=O,"[85.0557074050226, None, None, 100.361906933008, None, None, None, None, None, None, None, None, 110.466684360036, 93.7234892220398]"
CC(C)NC(=O)C1CC1,"[83.228401196999, None, None, 99.1194391129708, None, 99.0566882129866, None, None, None, None, None, None, 92.9460055710052, None, None, None, 107.659836602989, 107.351729684017, None, None, None, None]"
CCC1(C)CC1,"[None, 94.2637744709776, 96.0534301390071, None, None, None, 99.544262706004, None, None, 96.0214271799987, None, 97.7269966419908, None, None, None, None, None, None]"
CCCC[C@H](N)C(C)=O,"[89.3528890369812, 87.5927262920021, 88.1556018650078, None, None, None, 84.369212559008, None, 98.8991834540275, None, None, 97.0976051150104, None, 97.3806116740092, None, 97.9497623370347, None, None, 99.9784989340134, None, 94.9013236150266, None, None]"
C=Cc1ccc(C=C)nc1,"[None, None, None, None, None, 112.036711877996, None, None, None, None, 109.37105364602, None, None, 109.839802869014, 111.835908998003, None, 109.489652847006, None, 104.240540061989]"
CCN(CC)CC[C@H](C)O,"[83.1920056750552, 77.7383249560203, None, None, 79.9791595950342, 84.9051052450461, None, None, None, 99.3591475510433, None, None, 94.8511228950464, None, None, None, None, None, None, 94.212318733054, None, 98.4423569020395, None, None, 101.279325091046, None, None, 108.949995107049]"
CCC(=O)OC(CC)CC,"[86.8271653119731, 92.4810214019664, None, 101.608139806965, 96.2059148259788, 87.3034446429834, None, None, None, 100.437835521995, None, None, 91.9721116030029, None, 97.3793566560124, None, None, None, None, None, None, None, None, None, None]"
C=C(C)CNC(=O)[C@H](C)O,"[None, 101.405454399978, 91.009512796972, 88.0752807129609, 101.835298064998, None, None, None, None, 110.661212150009, None, 89.3372013119851, None, None, 80.0877186520098, None, 109.807799909987, None, 102.009118057987, None, None, 103.696489759008]"
C=C(C)C(=O)NC(C)C,"[None, 100.547649597003, 95.7773261790264, None, 97.571374410027, None, 82.6623880790013, None, 108.475598303034, None, 88.5929756380093, None, None, 107.468446358008, 92.2682958510398, None, None, None, None, None, None]"
CC/C(=C/C(=O)O)C(=O)O,"[75.7924195469751, None, None, 101.635750203003, None, 95.4365887920307, 97.4433625740292, None, None, None, None, None, 82.0543318580027, None, 107.584535523036, 113.739771304048, 115.638613538033]"
Nc1cccnn1,"[108.759232370995, None, None, None, None, None, None, 97.8757162750076, None, 110.678154893001, 110.779183841996, 108.725346885009]"
COCCC[C@H](C)CO,"[85.1065356340369, 86.7430791060071, 86.8943087750176, 89.6591134289928, None, None, None, None, 97.0053612920292, None, None, 94.9898023840173, None, 95.0726335720221, None, 94.1671380850254, None, None, 101.294385307008, None, None, 91.1412896870316, None, 105.112777572034]"
Cc1cccc(CCN)c1,"[102.470337173, None, None, None, None, 101.212181628002, 70.7930553440059, 86.9570596750019, None, None, 89.7576323419937, None, None, 111.133098917994, 110.656192078021, 111.011989681015, 88.0972435280124, None, 89.3252786410152, None, 98.3363078810219, None, 110.654309551026]"
COCCC[C@H](C)C(=O)O,"[85.6210930140219, 85.9078646270113, 86.4337171689677, 90.4403621340178, None, None, None, None, 111.010734663018, 95.302301866013, None, None, 93.5967324040388, None, 97.2908778870218, None, 96.1814419750049, None, None, 100.966198100017, None, None, 112.496675975011]"
CC(C)C[C@H](C)NCCO,"[87.1409198120014, None, 86.2536220859944, None, None, None, 86.1005098899886, 80.8708498839944, 98.4222766139832, None, None, None, 94.5907066599904, None, None, None, 97.5594517390214, None, None, 100.619185623001, None, None, 93.7297643120239, 90.8777359070193, None, 92.5500473920062, None, 105.068851942003]"
CCCN1CCCCC1,"[88.7636580860421, 80.3713527200071, None, None, None, None, None, None, None, 100.567729885024, None, None, 96.689096756043, None, 91.7004002060468, None, 91.3125996440272, None, 98.527698126038, None, 97.7075438630399, None, None, None, None, None]"
CN(C)CCCC(=O)NN,"[81.5165566449336, None, 83.1317648109933, 84.1213465040631, None, 93.8282832250249, None, 84.7946636610396, 85.0130367929876, 92.3379493500423, None, None, None, None, None, 92.5142793790251, None, 97.2820927610083, None, 95.38827059901, None, 84.5129121200376, 88.5333622830171, None]"
C[C@H](N)CC1CCCCC1,"[None, None, None, 87.3291725119898, None, None, None, None, None, None, 100.899682146006, None, None, None, 99.2480784580027, None, 98.0238083990261, None, 94.2142012600136, None, None, None, None, 97.5864346260246, None, None, None, None, None]"
C[C@H](N)CC1=CCCCC1,"[None, None, None, 99.6277214030073, None, None, None, None, None, None, 100.910977308013, None, None, None, 99.1847000490201, None, 86.9495295670209, None, 108.591687468026, 82.799812550011, None, 96.598107951023, None, 97.5914546980119, None, 84.7356778150102, None]"
NCCCC[C@@H]1CCCO1,"[86.6702880620125, 80.9555635989946, 87.96483912899, 88.8176238600128, None, None, None, None, None, None, 98.3639182770235, None, 90.5081331060251, None, 97.3567663319981, None, 94.7425638379994, None, 94.8285325709964, None, None, 96.6094031129945, None, 96.21783749702, None, 91.9947019270172, None]"
N#CC1(N)CCCCC1,"[None, None, 83.6551073170275, None, None, None, None, None, None, 102.888885676013, None, None, None, None, None, 97.6818159940335, None, None, None, None, None]"
CN(C)/C=N/C(N)=N/C#N,"[92.5349871760085, None, None, None, 107.915232765986, 109.153308022999, None, None, None, 92.3806199620059, None, None, None, None, None, 106.837799813031, 110.82624701702, None]"
C=CCC(C)(C)C=O,"[None, 98.1850782120113, 58.8408914210412, 75.2270339380471, None, 80.0808160530272, None, 109.692965763028, None, 104.150806275038, 83.7586463020157, None, None, None, None, None, None, None, 87.2482238510158]"
CC(N(C)C)N(C)C,"[80.038145441028, 73.1336639140176, None, None, None, None, None, 99.6747845780312, None, None, 91.5974887300213, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1N(C)CCN1C,"[79.7658065350021, None, None, None, None, None, None, None, 100.356259352023, None, None, 87.3116022599985, None, None, None, None, None, None, None, None, None, None]"
N#CC1CC1,"[None, None, None, None, None, 102.004725494998, None, None, None, None]"
O=C1CCC[C@H](CCO)C1,"[None, None, None, None, None, None, 86.1375329210021, 94.7638991439812, None, None, 89.3252786410152, None, 98.081539227023, None, 98.1135421860136, None, None, 98.3984312720077, None, 93.2974106110098, None, 103.937453215006, 90.0669942789974, None]"
CCCc1nc(NN)n[nH]1,"[89.1614987920007, None, None, None, None, 94.0843068970205, 62.8889519800224, None, None, None, 99.0315878530499, None, None, 96.6457986350453, None, 88.8063286980413, None, 76.0176952780484, 80.7616633180561, None, 89.8147356610279]"
CON(C)C(C)=O,"[53.9940119049724, 60.2151361309959, 75.1473402949986, 74.9848154639809, 88.9173977909749, None, 96.8020483760075, None, None, 93.1267281630127, None, None, 97.2613849639892, None, None]"
N[C@@H]1CCNC(=O)C1,"[None, None, None, None, None, None, None, None, 99.7143176450027, None, None, 99.3102018490242, None, 89.7444546529913, None, 107.897662513995, 93.7103115330017, None]"
CC(O)=C(C#N)C#N,"[107.032955111966, None, None, None, None, None, None, 88.3896627220232, None, None, None]"
COC(C)=C(C#N)C#N,"[None, None, 105.125955261037, None, None, None, None, None, 97.317860774025, None, None, 90.1284901610205, None, None]"
C[C@@H]1C=CC(=O)CC1,"[None, None, None, None, None, None, None, None, 101.230379389027, None, None, None, 106.825877141918, 111.414222949998, 91.133759579015, None, 97.4923082760126, None]"
N#CC(C#N)=CO,"[None, None, None, None, None, 118.04322802599, 109.44509970794, 85.6160729419989]"
CC[C@@H]1C=CC(=O)CC1,"[89.1263582879824, None, None, None, None, None, None, None, None, 98.5214230360182, None, None, 97.2626399819861, None, None, 105.13662291401, 110.681292437993, 90.0444039550188, None, 95.91098559601, None]"
CON=C(C#N)C#N,"[66.5755673550244, 63.4951256739901, None, None, None, None, None, None, None, None]"
CC[C@]1(C)OC(=O)NC1=O,"[92.2695508690366, None, None, None, None, None, None, None, None, None, 100.99945607704, None, None, 98.9293038859872, None, 103.240290716018, None, None, 123.206999587044]"
C[C@@H]1C=NNC1(C)C,"[None, None, None, None, None, 79.6541099329988, None, None, 100.041877343032, None, None, None, 110.119044374022, 88.276711102023, None, None, None, None, None, None]"
CN1CCCC(=O)C1,"[82.0336240609836, None, None, None, None, None, None, None, 92.7006495520183, None, None, 91.1827052810341, None, 98.5433858510341, None, 88.7316551270159, None, 74.1351682780216, None]"
Cc1n[nH]c(C)c1C,"[None, None, None, None, 110.708275324997, None, None, None, None, None, None, 103.181932379023, 88.5421474089949, None, None, 89.4526629680146, None, None]"
Cc1cnc(N)cn1,"[101.901814019009, None, None, None, None, None, None, None, 89.4921960350218, None, None, None, None, None, 104.827260977006]"
Cc1cncc(N)n1,"[100.789240562035, None, None, None, None, None, None, None, 90.6085345460213, None, None, 108.245930008936, 105.48991048101, 96.6420335810191, None]"
CC(C)(NO)C(=O)O,"[69.9057576179632, None, 58.8979947400041, 62.5249967599782, 85.5552045689742, None, 109.610762083985, None, None, None, None, None, None, 82.4954706849947, 70.3688592600068, None]"
CC(=O)CC(C)CC(C)=O,"[None, None, None, 83.4888174319836, 87.9246785529844, None, None, None, None, None, None, None, None, None, 94.4834026210117, 100.785475508009, None, None, None, None, None, None, None]"
CCc1cccc(CO)c1,"[78.7555170449847, 100.830656156002, None, None, None, None, 98.5308356710301, 84.2280230340434, None, None, 100.255857912062, None, None, 86.8723459600374, None, 110.87268268301, 110.849464850033, 111.316331546031, 82.8186378199278, None, 102.823624740035, 110.579635980036]"
CNCCc1nc[nH]c1C,"[82.7998125499753, 83.372728267027, None, 107.487899136995, None, None, None, None, 111.897404879991, None, 91.3740955260146, None, None, 92.6724116470539, 90.68760068, None, 88.2258828730087, None, 114.849207216029, 90.7716868860374, 87.2927769900104, None, None]"
Cc1cccc2nncn12,"[109.003960880984, None, None, None, None, None, None, None, None, None, None, 87.3818832680351, None, None, 113.851467906015, 111.743037666024, 114.860502378036, 117.743906233033]"
CNC(=O)n1cncn1,"[None, 108.90481445902, None, 104.494681207025, None, None, None, None, None, 93.2911355210256, None, None, 112.21680696104, 118.463659056035, 116.721066563047]"
O=NN1CCN(N=O)C1=O,"[None, 44.9478421609474, None, None, None, None, None, None, None, None, 91.6941251159913, None, None, None]"
CCCCOC(=O)C#N,"[89.5693796420053, 89.0987478919808, None, 99.812836557968, None, None, None, None, 100.483016170024, None, None, 97.1766712490247, None, 98.0369860879928, None, 96.4142478140235, None]"
CCC[C@H](CO)CC(C)C,"[88.7222424920039, 85.626740594972, None, None, 94.2612644350018, None, 84.0592231130059, 87.2425762700301, None, 99.2606286380067, None, None, 96.6527012340279, None, 95.1196967470103, None, None, 92.9196501930004, None, 103.052038016029, 95.0751436080158, None, 94.2317715120049, None, None, None, None, None, None]"
CCCOC(=O)C#N,"[90.8940511410138, None, 99.9998342399596, None, None, None, None, 100.534471908001, None, None, 97.8575185140179, None, 96.7317673680066, None]"
N#CC1CCC(CN)CC1,"[None, None, None, None, None, 85.1830917319863, 87.3210148950104, None, None, None, 89.3095909160192, None, None, None, None, 96.1299862369921, 91.4713594210187, None, 98.3488580610259, None, None, None, None, None]"
CCCN1CC1,"[89.7852427380132, 84.211080290997, 79.35918070303, None, None, None, 100.071997775009, None, None, 97.6661282690196, None, 93.8433434410225, None, 104.682306398015, None, None, None]"
C#Cc1cccc(N)c1,"[None, 138.257175442998, None, None, None, None, 106.178915363018, None, None, None, 113.432919403002, 110.936688600991, 111.994041265996, 93.6004974579936, None, 113.101594651018]"
CN[C@H](C)c1ccccc1,"[83.2396963590418, None, None, None, None, None, None, None, None, None, 91.8604150010352, None, None, 94.3597833480384, None, 100.312961231025, None, None, 109.916358967034, 110.74780839204, 111.308173929016, None, None]"
CCCCCC(=N)N,"[87.7470935060047, 87.9478963859971, 87.6190816700069, 83.7642938829658, 94.8366901880115, None, 98.8301574640235, 100.141023764924, None, None, 95.2778290150034, None, 97.6052598960128, None, 96.111160967004, None, 91.5836835320205, None, 95.3989382520187, 102.245061442034, None]"
C/C(=N\NC(N)=O)[C@H](C)O,"[98.2333964049963, None, None, 85.5338692630281, 104.213557175022, None, None, None, None, 86.5535713880218, None, None, 95.4830244580561, 112.703126436025, None, None, 101.476990426047, None, None, 104.402437384044]"
Cc1occc1CO,"[111.982118595026, None, None, None, None, 105.338053303001, 83.8697153950207, None, 86.3609261250088, None, None, 117.812932223037, 118.161199718013, None, None, 103.429170925005]"
C=C/C(C)=C/CCC(=O)O,"[None, 111.541607277033, 99.0893186810112, None, 99.8617822600227, 65.3927128899789, 95.3568951490178, None, None, 109.190331054012, None, 107.047387819037, 89.7231193470095, None, None, 106.671509928023, 78.7354367570354, None, 91.8629250370288, None, 112.054282130023]"
Cc1cccc(CON)c1,"[102.418253926025, None, None, None, None, None, 45.4580069780148, 55.334998638011, None, None, 89.7864977560635, None, None, 111.127451337044, 110.804911711038, 111.286838623034, 82.5575940760518, None, 82.5073933560359, None, 110.979986722024]"
C/C=C/c1ccc(C)o1,"[103.59420579198, None, 125.477327148983, None, None, None, 112.208021834991, None, None, 80.6763220940219, None, None, 108.634358080025, 103.322494395024, 118.171867371022, 118.182535023995, 84.1589970440037, None, None]"
Cc1ccc(/C=C/C=O)o1,"[113.141755226952, None, None, None, 128.186911010991, None, 101.199631447998, None, None, None, 84.0818134370202, None, None, 118.730350381039, 118.294231626034, 105.432179653013, 112.732619359022, 89.2694303400136]"
CC(C)=CCCC(C)C,"[97.6234576570025, None, None, 98.7623864919805, 73.3551745909934, 86.7895147719969, 88.0928509650235, None, 87.2783442830111, None, None, None, None, None, 106.174522799993, 82.8211478559928, None, 98.1543302710176, None, 95.4830244579848, None, None, None, None, None, None]"
C#C/C=C/CO,"[None, 137.374897788979, None, 99.1414019279867, 76.4437738890071, 127.527399052015, 99.9502610290134, 109.153308022999, 74.1828589620082, None, 103.683312070005]"
C=C=CCCO,"[None, None, None, 74.4903383720523, 95.7145752790065, 89.2386823990198, None, None, 86.5504338430298, None, 92.3166140440248, None, 104.098723028026]"
C=C=CCCN,"[None, None, None, 69.5913756090436, 87.0656187319953, None, None, None, 85.9624579099983, None, 91.4406114800071, None, 97.9510173549959, None]"
CCCCO[C@@H]1C[C@@H]1CO,"[88.7862484100207, 88.4480210589829, 86.5052531950012, 72.3291973759798, None, None, None, None, 93.4147547939989, None, 99.488414405038, None, None, 96.5717525730182, None, 97.8499884060369, None, 93.9638251690394, None, None, 107.665484184046, None, None, 91.5083824520322, None, 103.611776044043]"
CCCCC1=CCCC1=O,"[89.0516847169926, 87.8110994239858, 77.1986672159917, 107.908957675966, None, None, None, None, None, None, None, None, None, 96.9005672890441, None, 97.4810131140054, None, 86.4224220070319, None, 111.424890603042, 82.592107071036, None, 91.2975394279938, None]"
NCC12CCC(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 90.9266816090028, None, 96.3640470940076, None, 96.4067177060069, None, 100.798025688013, None, None, None, None, None, None, None, None]"
C[C@@H]1C=CCN(C)C1,"[None, None, None, None, None, 81.333951526038, None, None, 100.848853917028, None, None, None, 108.530819095037, 109.413096749021, 75.3638309000228, None, 91.4299438270162, None, None, 91.3665654180336, None]"
CCN1CC=C(C)CC1,"[81.3609344130055, 80.0952487599195, None, None, None, 101.534721254008, None, None, None, 99.5643429940246, None, None, 90.4560498590139, None, 76.4293411820078, None, 109.751324100023, 88.096616019014, None, None, None, None, 91.0515559000085, None]"
CCN1CCC=C(C)C1,"[81.3188913100403, 79.893818371, None, None, None, None, 102.322872558016, None, None, 99.5436351970413, None, None, 90.4171443010408, None, 91.1117967640348, None, 84.7093224370411, None, 108.829513379032, 88.2290204180364, None, None, 77.929087692038, None]"
O=C1C[C@@H]2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, 100.055682540997, None, None, 98.0564388670151, None, 97.7897475420107, None, 98.3400729350124, None, 92.5042392350148, None]"
N#CC[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, None, None, 91.9702290760076, None, None, 98.2823421070154, None, 98.8590228780219, None, 91.0189254320196, None, 95.4014482880124, 95.3945456890298, None]"
CN1CCC[C@H](CC#N)C1,"[81.798308186007, None, None, None, None, None, None, None, None, None, 92.0154097240005, None, None, 91.2109431859985, None, 97.6636182330081, None, 97.7483319480082, None, None, 92.0555703000062, None, 91.3646828910027, None]"
COC(OC)N1CCCC1,"[None, 91.4167661380139, None, None, 82.4408774020255, None, None, None, None, None, None, None, None, 94.4532821890164, None, None, None, 89.9396099520337, None, 96.2077973530097, None, None, None, None, None]"
CC(C)N1CCC(O)CC1,"[80.6374165360487, None, 78.6124449930249, None, None, None, 96.7242372600256, None, None, None, None, None, None, 92.1860921720333, None, None, None, None, None, None, None, 92.5180444330156, 103.700882322032, None, None, None, None]"
c1n[nH]c2c1CCNC2,"[None, None, None, None, None, None, None, None, None, None, 114.955256237011, 105.99819277101, 89.0956103470244, None, 92.028587413003, None, 94.9377191370061, 79.7438437200219, None]"
CCCC[C@H](O)[C@H](O)CC,"[89.1815790799857, 86.4450123309749, 86.788259754, None, None, None, None, None, 88.2654159400159, 100.247700295011, None, None, 96.6803116300295, None, 94.9119912680354, None, 96.1011208230293, None, None, 103.312454251014, None, 103.395285439019, 95.9216532490188, None, 99.1790524680343, None, None]"
CCCC/C(C)=N/O,"[89.6942539329397, 87.8079618789938, 75.7955570920385, 97.160983523993, 97.8242605370306, None, 63.0671645360005, 100.06070261302, None, None, 97.4383425020418, None, 97.1208229480231, None, 85.3669518690215, None, 89.4401127880463, None, None, 82.6222275030313]"
CCC/C=C/C=C/C=O,"[89.8505036739733, 67.3398733169852, 101.702893666011, None, 118.191320150009, None, 99.6434091280034, None, 100.014894456029, None, None, 97.4791305870102, None, 76.4023582950046, None, 106.682177581031, 108.899794387033, None, 111.961410798007, 89.2951582090199]"
COCCOCCCN,"[84.1106788510187, 85.4366053679883, 82.5193160269701, 84.5405225160035, 85.2828656629841, 86.1626332809744, 82.1346530100139, 86.5548264060187, 95.4585516069752, None, None, 94.840455242002, None, 94.8718306920297, None, 93.8558936209908, None, 98.8182347930179, None, 90.4290669720107, None, 100.660601217003, None]"
OC[C@@H](O)CC[C@@H](O)CO,"[98.9136161609554, None, None, None, 93.4505228069799, None, None, None, 98.9242838139998, 104.259992841012, 93.6783085739755, None, None, 107.526804694968, 97.1565909609684, None, 97.7018962820185, None, None, 107.529314730961, 93.6481881419802, None, 107.459661231995]"
CC(C)(C)C1CC=CC1,"[85.6336431940259, None, None, 80.0067699910358, None, None, None, None, None, 99.6628619070256, None, None, None, None, None, None, None, None, 92.6931194440373, None, None, None, None, None, None]"
CC(C)(C)[C@@H]1CCC(=O)C1,"[85.5376343170186, None, None, None, None, None, None, None, None, None, 99.5561853770096, None, None, None, None, None, None, None, None, None, 96.2310151860224, None, 89.9565526949909, None, 89.5179239039926, None]"
CCC[C@H](C)CCC(C)C,"[88.2967913899723, 86.7054285659951, None, None, None, 86.7073110929904, None, 87.4816571989615, None, 100.085175463994, None, None, 96.0735104270277, None, 96.4594284620165, None, None, 99.0886911720128, None, None, 95.4522765170267, None, 96.3245140270004, None, 94.9948224560046, None, None, None, None, None, None]"
COC(=O)[C@@H]1OC1(C)C,"[93.2691727060454, 99.6710195240407, None, None, None, None, 95.2596312540137, None, None, 98.311835030048, None, None, None, None, None, None, None, None, None]"
CC1=C[C@H](C)OC1=O,"[112.064949783031, None, None, None, None, None, None, None, 89.4840384180068, None, None, 114.561180585007, None, 102.105754444029, None, None]"
C[C@@H]1CC[C@H](CC(=O)O)O1,"[None, None, None, None, None, 95.6399017079811, None, None, None, None, 100.852618971018, None, None, None, 96.4475057910109, None, 97.8801088379966, None, None, 93.4429926989989, None, 112.502323555997]"
CCCOc1nn[nH]n1,"[90.5263308670148, None, 75.251506789021, 113.039471260032, None, None, None, None, None, 100.221344917042, None, None, 98.028200962015, None, 96.5767726450412, None, 101.613159878953]"
N#Cc1ccc(O)c(O)c1,"[None, None, None, None, None, 115.178649440982, None, 114.306411931008, None, None, 113.251569302032, 113.795619605014, 81.4249403310223, 81.9733831970287, 113.363893412998]"
CC(C)C1=CC[C@H](C)C1=O,"[76.3465099940386, None, 105.649925276034, None, None, None, None, None, None, None, None, None, None, 84.9653461090367, None, None, None, 110.764751135032, 82.7546319020181, None, None, 100.524431764026, None, None]"
CCCCOCCCO,"[88.712202348065, 88.4862991080289, 88.1945074230522, 86.785122209008, 88.4524136220075, 88.5057518870512, 89.2775879570286, 97.4163796870259, 100.27656570901, None, None, 96.3897749630496, None, 97.9271720130561, None, 94.3020525200415, None, 94.2393016200573, None, 99.4633140450657, None, 92.1289888530348, None, 106.306927199051]"
CCCC(CCC)CNC,"[None, None, 85.6392907750116, None, None, None, 78.2127217599996, 82.0191913539844, 82.08194225404, None, None, None, None, None, None, None, 94.4846576390442, None, None, None, None, None, None, None, 89.4821558910472, None, 92.4929440730433, 91.2743215950525, None, None]"
O=C1NCC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 105.71581372101, None, None, 97.398809434999, None, None, None, None, 100.087685499987, None, None, None, None]"
O=C1[C@H]2CC[C@@H](O)[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 97.3235083550107, None, 96.1657542500088, None, None, 106.097966702008, None, 101.285600180995, None]"
O=C(O)C1C2C=CC1C=C2,"[None, 111.342686924, 98.266026873021, None, None, None, None, None, None, None, None, 111.738017594001, 94.5147780710038, None, None, None, None, None, None]"
O=C1CC2CCC(CC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7468275840042, None, None, None, None, 97.4264198310006, None, None, None, None, 108.241537446018]"
N#CC1C2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, None, 95.3179895910447, None, None, None, None, None, None]"
CC1C(=O)CCCCC1=O,"[83.3156249479928, None, None, None, None, None, None, None, None, None, 99.8191116480235, None, None, 87.9108733550193, None, None, None, None, None, None, None, None]"
CCN(CCO)C(=O)O,"[84.0040023210383, 94.4526546799823, 96.5453971950134, 81.9319676030263, 97.746449420906, 100.204402174014, None, None, 102.698122940031, None, None, 92.8656844190297, None, 93.0501720650276, None, 91.3075795720398, None, 109.336540651036, 112.226847105015]"
CC1=CC=C(C)C1,"[107.081273304987, None, None, None, None, None, None, 81.1814668390306, None, None, 113.968184580006, None, None, None, None, None, None]"
COC(=O)NC(C)C,"[92.2538631440049, 100.681936523021, None, 104.615790444005, 97.5657268290056, None, None, 97.898306599022, None, None, 108.303033328005, None, None, None, None, None, None, None]"
C/C=C/CC=O,"[101.482010497998, None, 92.7483402360049, 69.3937102740076, None, 86.9068589550216, None, None, 106.055923599007, 107.556925127034, 76.8045915640235, None, 88.3369519660136]"
CCO[C@@H]1C[C@@H]1[C@H](C)O,"[89.460820584994, 72.4383839419895, None, None, None, None, None, None, None, 101.270539965033, None, None, 95.5420103040142, None, None, 107.391890260023, None, None, None, 101.849103263035, None, None, 106.261119042024]"
CCO[C@@H]1C[C@@H]1CO,"[88.2823586829731, 72.4979972969817, None, None, None, None, 93.4360901000163, None, 101.368431369, None, None, 94.2869923040082, None, None, 107.670504256033, None, None, 91.5284627400172, None, 103.562202833026]"
C[C@@H]1C=CN(C)C(=O)N1C,"[None, None, None, None, 81.4632183799613, None, None, None, 92.1340089249865, None, 100.843206336006, None, None, None, 114.141377063997, 110.181795274006, 93.1719088110056, None, None, 92.5117693429958, None, None]"
C[C@]12CCC[C@H](C1)C2=O,"[None, None, None, None, None, None, None, None, None, None, 99.5222998909881, None, None, 96.6959993549899, None, 93.7266267669962, None, 96.511511708992, None, None, 101.180178669011, None]"
CC(C)(O)C1(O)CCCC1,"[83.5383906430011, None, 98.4216491049848, 80.6562418060012, 95.7039076259978, None, None, None, None, None, None, None, None, None, None, None, 103.793126145013, 101.381609058002, None, None, None, None, None, None, None, None]"
COC1(OC)CCNCC1,"[84.3190118389921, 91.5159125600132, None, None, None, None, None, None, None, None, 94.6735378479953, None, None, None, None, None, 100.016149474061, None, 91.3182472250486, None, 94.5605862280308, None, None, None, None]"
CCCCN1CCNCC1,"[89.7890077919859, 87.1082893439768, 80.6932648370147, 80.4303385660008, None, None, None, None, None, None, 100.708919410024, None, None, 97.5826695720341, None, 97.031716670034, None, 91.6338842520364, None, 92.6880993720143, None, 91.5071274340354, None, None, None, None, None, None]"
Cc1occc1C=O,"[113.04825638601, None, None, None, None, 106.53283043898, None, None, 85.9624579100161, None, None, None, None, 88.1857222970031]"
CCOC1CC1,"[87.7803514829921, 74.5480691999779, 93.7718074149891, None, None, None, 101.305052959981, None, None, 93.9337047370084, None, 101.774429692009, None, None, None, None]"
N[C@@H]1CC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 99.3836204020172, None, None, 94.6390248530111, None, None]"
O=C(CCC(=O)NO)NO,"[None, 92.4396058080353, None, None, None, 82.9541797640136, 73.5660176150318, None, None, 92.4835314380671, None, None, None, 86.014541157063, 75.5577311810683, None, None]"
O=C1C[C@H](O)C(=O)N1,"[None, None, None, None, None, None, None, None, 96.2391728030375, None, None, 107.056800454013, 125.784179050029]"
C#C[C@H](C)OC[C@H](C)OC,"[None, None, None, None, 87.5274653559885, None, None, None, 83.8590477419763, None, None, 102.776561565012, None, None, 93.9588050970164, None, None, 100.486153715016, None, None, 94.6628701950223, None, None]"
CNCC#N,"[86.1023924170017, 76.4876995190032, None, None, 94.4030814690005, None, None, 96.6439161079965, 81.3050861120038, None]"
O=C1OC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, 94.89379350701, None, None, 108.235262355998, None, None]"
NC(=O)[C@H](O)C1CC1,"[104.379847059994, None, None, None, None, None, None, None, 115.992528613996, None, None, 104.805925671024, 106.013880496007, None, None, None, None]"
O=C(O)C(C(=O)O)C1CC1,"[None, None, 80.5771756720225, None, None, None, 93.220227004062, None, None, None, None, None, None, 106.891138078075, None, None, None, None]"
O=C(O)C[C@H](O)C1CC1,"[None, 110.474841977015, 95.1297368910206, None, None, None, None, None, None, 109.691710745031, 92.7502227630358, None, None, 107.064958071028, 103.074628340008, None, None, None, None]"
O=C(O)[C@H](O)C1CC1,"[None, 110.77541878797, None, None, None, None, None, None, None, None, 105.804292490001, 106.107379336984, None, None, None, None]"
CC(C)CON,"[88.7661681220001, None, None, 57.9931267620058, 55.8413984010166, None, None, None, 95.7290079860058, None, None, None, None, None, 82.1723035499902, None]"
CC(C)COO,"[87.5920987830037, None, 85.6374082479807, 70.4805558619745, 42.5262849299974, None, None, None, 95.2991643210209, None, None, None, 95.4861620030125, None, 82.6636430969981]"
O=C(O)CCC1CC1,"[None, 112.10322783197, 95.2282558039859, None, 97.2168318249947, None, None, None, None, 92.3335567870177, None, 96.6439161080144, None, 104.542371891012, None, None, None, None]"
OCCCC1CC1,"[94.5474085389928, 85.5388893350154, None, 95.4328237380045, None, None, None, 103.232133099003, 92.47788385701, None, 97.4904257490173, None, 95.6988875540105, None, 103.925530544, None, None, None, None]"
CCCCNC(=O)CN,"[88.9788936730337, 88.6293711599887, 81.7562650829348, 100.306058631971, None, None, 83.2698167910015, 86.1858511140228, 99.8504870980156, None, None, 96.8396989160194, None, 97.7903750510091, None, 91.2467111990508, None, None, 85.9787731440463, None, 98.5722512650326, None]"
COC(=O)[C@H](N)C(C)C,"[None, None, None, None, None, None, 89.1238482519887, None, 98.2547317110495, None, None, None, 100.836931246022, None, 96.4525258630339, None, None, None, None, None, None]"
CN(C)c1ncccn1,"[86.4374822229939, None, 103.966946137967, None, None, None, None, None, None, 90.4353420619948, None, None, None, None, None, 104.167749017995, 115.102720851995, None]"
Cc1cnc(C)c(O)c1C,"[104.218577247009, None, None, None, 98.9870347140198, None, None, None, 104.167121508996, None, 90.0155385410203, None, None, None, 91.1243469440387, None, None, 84.6748094420212, 91.1431722140269, None, None]"
C#C/C=C/c1ccccc1,"[None, 137.556247889985, None, 117.356733179976, None, None, None, None, None, None, 125.467287005009, 99.1991327560193, 105.37068377099, 110.03495816802, 111.065327946023, 111.439323310006, None, None]"
CO[C@]1(C2CCCC2)CO1,"[77.903359822996, None, None, None, None, None, None, None, None, None, None, 96.937590320022, None, None, 92.0969858940086, None, None, None, None, None, None, None, None, 101.175786106022, None]"
NC(=O)C=C1CCCC1,"[99.8630372780196, None, 101.224104299008, None, None, None, None, None, None, 112.405687170027, None, 108.841436050002, 82.7671820820221, None, 96.8434639700099, None, None, None, None, None]"
O=CCC1CCCC1,"[None, 84.6647692980109, 78.3834042080324, None, None, None, None, None, 88.5540700800362, 88.5321072650203, None, 92.9629483140338, None, None, None, None, None, None, None, None]"
O=CC=C1CCCC1,"[None, 98.7630140010146, None, None, None, None, None, None, 87.5971188550267, 110.292236858013, 81.9576954720326, None, 96.9815159500181, None, None, None, None, None]"
C/C=C/C1CCCC1,"[100.633618329965, None, 95.5878184609699, None, None, None, None, None, 86.8020649520008, None, None, 106.434939035014, 106.067218761015, 79.2205012139878, None, None, None, None, None, None, None, None]"
O=C1NC(=O)[C@H](C(=O)O)N1,"[None, None, None, None, None, None, None, 110.954258852946, None, None, 121.203990859036, None, 111.950743144999, 110.02491802401]"
O=C1CNCCN1,"[None, None, None, None, None, None, None, 80.1448219710083, None, 93.6337554350166, 91.3740955260146, None, 90.2866224290136, None, 106.884235479021]"
CCC(=O)OC[C@H](C)O,"[86.7355489979904, 93.7736899419844, None, 100.811830885978, 96.8861345820092, None, None, None, 100.691349157997, None, None, 91.6520820129904, None, 97.8060627760052, None, None, 101.414239525991, None, None, 106.049648509023]"
CN1CC(=O)NCC1=O,"[95.3236371719948, None, None, None, None, None, None, None, None, 93.3626715470233, None, None, 83.5904738900123, None, 108.097210376026, 83.851517634031, None]"
NC(=O)CN1CCOCC1,"[104.073622668018, None, 82.3329458540483, None, None, None, None, None, None, None, 116.363386433022, None, 87.9441313320423, None, 93.3494938580209, None, 95.5049872730363, None, None, None, None, None]"
N#CC(C#N)=C1CCCN1,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.9721033150419, None, None, None, 94.7733117790288]"
NC(=O)[C@@H]1CCC(=O)N1,"[103.520159730025, None, None, None, None, None, None, None, None, 114.040348115038, None, None, 98.3658008040187, None, 93.884759035025, None, 107.016012369009]"
CN1CCC[C@@H]1CC(=O)O,"[78.1342831350193, None, None, None, None, None, 94.6333772720254, None, 111.695974491, None, 90.6555977210095, None, None, 89.9634552940091, None, 96.0634702830174, None, 96.0634702830174, None, None, 92.3944251600067, None, 112.172881331009]"
CN1C(=O)CC[C@@H]1C#N,"[100.418382742973, None, None, None, None, None, None, None, None, 93.8646787470043, None, None, 94.8555154579996, None, 98.028200962015, None, None]"
NC(=O)N1C(=O)CCC1=O,"[105.091442266053, None, 108.814453162998, None, None, None, None, None, None, None, 114.826616892014, None, None, None, None, None]"
C1=NNCC12CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 109.038473876039, 87.5506831890369, None, None, None, None, None, None, 97.5575692120262, None, None, None, None, None]"
O=C(NO)[C@@H]1CCCN1,"[None, 82.5958721249909, 76.5397827659787, None, None, None, None, None, None, 87.8644376889938, 78.4913357560096, None, 97.1308630919977, None, 96.8007933580107, None, 91.7644061240279, None, 93.479388221014]"
O=C1OC(=O)N2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 94.8793608000107, None, 97.0612095929952, None, 97.2689150720416, None, None]"
O=C(O)/C=C1/CCNC1,"[None, 112.371174174972, 109.769521861013, None, None, None, None, None, None, 112.87882895601, 111.241030466007, 83.458697000024, None, 90.1818284259928, None, 92.5996206030237, 70.7196367910129, None]"
N#C[C@@H]1CCCN1,"[None, None, None, None, None, None, None, None, 98.7950169600052, None, 97.9026991620109, None, 90.6694029190103, None, 94.2587543990081]"
O=C(O)/C(O)=C1/CCNC1,"[None, 111.825868853957, 107.558180145031, 111.356492122001, None, None, None, None, None, None, None, 83.0313633710328, 79.1326499540313, None, 90.099624747022, None, 95.3525025860289, 69.1903973580215, None]"
NOCCON,"[55.4209673710436, 56.4356494240144, None, None, None, 81.9143973510349, None, 93.1229631090222, None, None, None, None, None]"
CCC(=CC#N)CC,"[74.3573064640315, 99.7187102079916, None, None, None, None, None, 99.7946387970139, None, None, 82.1403005910353, None, None, None, None, None, None, None]"
CC[C@H](C)C[C@H](C)CC#N,"[88.8395866750287, None, None, None, None, None, None, None, None, 99.1125365140239, None, None, 96.5127667270245, None, None, 98.8847507470283, None, None, 96.9401003560156, None, None, 100.819360994031, None, None, 92.3781099260122, None]"
CC(=O)/C=C(\C)C=C(C)C,"[None, None, 98.0959719339866, None, None, 107.193597415989, None, 94.9308165379878, None, 94.6697727940405, None, None, None, 87.3097197330389, None, None, 93.798790302028, 83.213340981037, None, None, None, None, None]"
CC1=CN(C)CCC1,"[102.86190278901, None, None, 68.7266682070152, None, None, None, None, 83.8866581380492, None, None, 109.954637016045, 89.5687521330426, None, None, 88.7630305770437, None, 98.1486826900319, None, 81.2768482070395, None]"
CCC(C)(C)[C@H](N)C(=O)O,"[87.7502310510325, 82.3291807999865, 85.0883378729759, None, None, None, None, None, 109.522283314995, 98.915498688022, None, None, 95.5300876330086, None, None, None, None, None, None, None, None, 99.4921794590285, None, None]"
c1ncc2c(n1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 106.967066667026, 104.974098083028, 87.0160455210313, None, 97.1559634520414, None, 97.5481565770499, None, 86.2304042530174, None]"
O=NN1CCNCC1,"[None, 46.4651589229689, None, None, None, None, None, None, 90.4867978000076, None, 92.0687479890086, None, 95.5382452500237, None, None, None, None]"
O=C1C=C(CCO)C=CC1,"[None, None, None, 101.768782111023, 71.9301016520244, 96.0389974320078, None, None, None, None, 113.617407049035, 85.5232016100194, None, 94.0635991000372, None, 105.763504405032, 111.820848782041, 109.817840054033, 70.0758125570332, None]"
CCC[C@H](N)C(N)=O,"[88.3080865519795, 87.9604465660011, None, None, None, 102.570738613032, None, 100.118433441017, None, None, 96.1833245020358, None, 96.5717525730182, None, None, 98.306814958025, None, 114.550512932034, None]"
C=C(C#N)CCCCCC,"[None, None, None, 96.5717525729826, 77.0555951640319, None, 88.0733981860013, 87.7063054210007, None, 111.554157457037, None, 85.3161236400428, None, 97.5814145540373, None, 96.0239372160102, None, 97.4860331860284, None, 97.1264705290445, None, 100.184949395027, None, None]"
CCCC(=O)NC#N,"[92.2563731799986, 87.8776153779962, None, None, 88.8690795979899, None, None, 100.427167869022, None, None, 97.9403497020228, None, 94.6038843490285, None, None]"
CCC(=O)NC#N,"[89.6597409380269, None, None, 88.9368505699972, None, None, 103.208287757027, None, None, 94.1081522390317, None, None]"
COC(=O)/C(C)=N/O,"[92.8110911359892, None, None, 98.089069335004, 101.625710058992, None, 66.9263448859949, 98.0903243530009, None, None, 88.4693563650004, None, None, None]"
CC(=O)NC#N,"[None, None, 85.4221726609891, None, None, 97.2212243880193, None, None, None]"
COC(OC)=C(C)C,"[41.9056785289592, 99.3321646640045, None, None, None, 99.4651965720253, None, 96.0647253010142, None, None, None, None, None, 86.2165990550165, None, None, None, None, None]"
COCc1ccccc1O,"[85.3675793780556, 77.1679192749979, 101.708541246962, None, None, None, None, None, 115.543859678987, None, 96.3263965540313, None, None, 84.0843234730139, None, 110.759731063009, 112.100090287014, 110.930413511042, 113.24592172101, 88.6005057460259]"
CC1=CCC=C[C@@H]1C(=O)O,"[102.571366121995, None, None, None, None, None, None, None, 110.415856130986, None, 89.3164935150017, None, None, 109.024668678003, 76.5786883239875, None, None, 109.711791033016, None, None]"
CC(C)=CCCC(=O)O,"[98.3645457860219, None, None, 99.1922301570011, 70.3061083599869, 95.454159044022, None, None, 87.5186802300107, None, None, None, None, None, 106.495807408003, 83.7159756900165, None, 92.4753738210164, None, 111.925642785026]"
C=C1CCCC(=O)O1,"[None, None, None, None, None, None, None, None, 113.500062866011, None, 84.7394428690007, None, 97.2965254680075, None, 91.2730665769843, None]"
O=C1CCNC(=O)O1,"[None, None, None, None, None, None, None, None, 93.5295889409943, None, None, None, 109.397409023989]"
C=CC[C@H](O)/C=C/C,"[None, 100.798653196976, None, None, None, None, 101.754349403989, 109.400546569017, None, 105.686948307012, 85.7371821790142, None, None, 104.655323511012, 106.882980460988, 106.289356946989, 87.1302521589926, None, None]"
C1CNCCOC1,"[None, None, None, None, None, None, None, 100.630480785044, None, 90.9806473830449, None, 93.7473345640509, 93.2396797830485, None, 92.977381021033, None, 92.4527834970377, None]"
N=C(N)N1CCOCC1,"[None, 97.3592763680274, 89.6484457760197, None, None, None, None, None, None, 92.6328785800111, 105.541993728021, None, 88.3789950690145, None, 92.1929947710159, None, None, None, None, None]"
C1=NCCCO1,"[None, None, None, None, None, None, 105.419629473009, 85.8319360380246, None, 98.9983298760269, None, 94.6032568400301, None]"
NCCCC1CC1,"[86.2849975360222, 81.0264721160296, None, 96.5692425370246, None, None, None, 97.8763437840417, None, 90.3085852440295, None, 97.5205461810126, None, 95.7051626440303, None, 104.768275131012, None, None, None, None]"
CCOCOCOCC,"[88.0658680779847, 88.00499970496, 89.1156906349737, 88.2014100219991, None, None, None, None, 101.212181627966, None, None, 94.1677655940238, None, 97.8393207529925, None, None, None, None, None, None, None, None]"
C=CC(=C)OCCCC,"[None, 114.291979223973, None, None, 67.9347518489814, 87.6824600789896, 88.6557265379935, 89.0585873159752, None, None, 109.188448527017, 111.811436146994, None, 95.216333133016, None, 98.3312878089989, None, 96.8378163890242, None, 99.8015413959965, None, None]"
N#C[C@H](O)C1CC1,"[None, None, None, None, None, None, None, None, 106.027685694043, 106.503337516019, None, None, None, None]"
C=C(CCC)C(=O)O,"[None, 103.49380435202, 75.9681220669952, None, 103.130476641045, None, None, 110.240781120036, None, 85.7861278810333, None, 97.2500898020177, None, 99.8743324400624, None, None, 113.132342592047]"
O=c1ccc2c(o1)CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.600713652014, 109.682298110019, 80.5778031810209, None, 95.649314342993, None, 87.4515367670019, None]"
O=C1C[C@@H]2CC=C[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, 93.3093332820153, None, None, 85.3060834960325, None, 113.077121800044, 114.721195380031, None]"
CC(C)C(=O)CC(=O)O,"[78.4417625449564, None, None, None, 77.3825273529912, 86.7286463990079, None, 111.079133143988, None, None, None, 84.4922043230185, None, None, None, 91.4450040430139, None, 112.148408479999]"
C=C1CC=C(C(C)C)[C@@H]1C,"[None, None, None, None, 102.152817618981, 75.0193284590008, None, None, None, None, 109.352228375996, None, 75.5257282220064, None, 111.979608558997, 83.0351284249876, None, None, None, None, None, None, None, 99.6057585879914, None, None]"
O=C(O)C(=O)[C@H](O)C(=O)O,"[None, 102.627841931995, 80.9442684369517, None, None, None, None, None, 110.222583358939, None, None, 109.387996388977, None]"
CO/C(C)=N/C#N,"[None, 109.462042451076, None, None, None, None, 99.1602271980819, None, None, 94.9941949470775, None, None]"
O=C1OC[C@@H]2C(=O)OC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 96.8246387000218, None, None, None, None, None]"
Cc1c[nH]c2ncccc12,"[109.642765043047, None, None, None, None, None, None, None, None, None, None, 88.8904149040431, None, None, 117.334770365031, 96.0264472520395, 106.790109129044, 112.688693729026, 110.713922906018]"
C1CN[C@@H]2CNC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 97.2463247479916, None, 90.8382028400121, None, 92.1239687810118, None, 87.9911945069948, None, 89.7005290229952, 89.4369752430186, None, None, 97.3887692909886, None]"
c1ncc2c(n1)NCC2,"[None, None, None, None, None, None, None, None, None, None, 106.540988056031, 105.75660180605, 95.6568444510453, None, None, 83.9983547400169, None]"
C1C[C@@H]2CNCCN2C1,"[None, None, None, None, None, None, None, None, None, None, 98.8791031660069, None, 99.699257429005, None, None, 93.2340322019914, None, None, 91.5818010049895, None, 93.8326757880138, None, 90.9793923650124, None]"
O=C1Cc2cccnc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 82.9573173090414, None, 110.97747668603, 113.229606487016, 107.531197258028, 105.087049703028]"
O=C1NCc2cnccc21,"[None, None, None, None, None, None, None, None, None, None, None, 109.246806864013, 79.5449233669891, None, 105.961169739997, 106.75496862499, 114.268133881998]"
CCN(CC(=O)O)C(=N)N,"[82.3260432550301, None, None, 88.5666202600402, None, 115.208142364014, 97.833045663044, None, 109.379211263035, 99.6647444340565, None, None, 90.4271844450511, None, 91.7047927690001, None, None, 103.839561811039, 105.031828910989, None]"
CN1CCC[C@H](C(=O)O)C1,"[82.2199942340125, None, None, None, None, None, None, 111.153806715013, None, None, 92.0831806960435, None, None, 91.0546934450362, None, 98.776191690017, None, 98.4166290330331, None, None, None, 92.2362928920136, None]"
CN1CCC=C(C#N)C1,"[81.8961995900096, None, None, None, None, None, None, None, None, 92.3536370750027, None, None, 91.035240666014, None, 81.8334486900253, None, 110.011112826009, 75.1686756010161, None]"
O=C1OCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.4802816520129, None, 113.12920504702, 106.504592534016, 107.907075149042]"
N#C[C@@H]1C(=O)C=CNC1=O,"[None, None, None, None, None, None, None, None, None, None, None, 116.092930053992, 111.060935382998, 102.39566360201]"
O=C1OCc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, 85.4297027690058, None, 107.101353593008, 113.126695011026, 112.628452865]"
O=C(O)CNC(=O)O,"[None, None, None, None, 101.547271433976, None, 110.035585676983, None, 79.1332774630297, None, None, 112.559426875031]"
C[C@@H](O)[C@@H](O)C[C@@H](O)C=O,"[None, None, None, None, None, None, None, None, None, 100.234522606045, None, None, None, 107.231875464999, None, 107.885112333991, 97.3762191111273, None, None, 107.554415090898, 92.6931194438946]"
CC/C=C1/OC(=O)[C@@H]1CC,"[76.065385962035, 101.884243767017, None, None, None, None, None, None, 89.6020101100299, None, 100.466073427031, None, None, 84.2499858490237, None, 109.308302746036, None, 96.7204722060351, None, 100.597222808021, None, None]"
C/C=C1/OC(=O)[C@@H]1C,"[103.701509830995, None, None, None, None, None, None, None, 87.034243282021, None, None, 109.055416619032, None, 100.136631202007, None, None]"
N/C=C1/C=CC(=O)C=C1O,"[115.402670153987, None, None, None, None, None, None, None, 113.765499172983, None, 78.5107885349962, None, 112.678026076017, 109.148287951012, 113.221448870001, 113.736006250021, 81.6364108639877]"
CCCOC[C@@H]1COCO1,"[90.3361956400311, 86.0390140079655, 86.2988027339873, 87.1848454419975, None, None, None, None, None, None, 99.9966966950032, None, None, 98.0896968440024, None, 94.1853358460152, None, 94.4733624770014, None, None, 94.5863140970015, None, 92.5236920140014, None]"
CC1(C)OCOC1(C)C,"[84.9101253169978, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.9162633020369, None, None, None, None, None, None, None]"
N#CC(C#N)=C1CCCC1,"[None, None, None, None, None, None, None, None, None, None, 80.6669094590099, None, 97.5832970810325, None, None, None, None, None]"
C[C@@H]1OCC(C)(C)O1,"[None, None, None, None, 85.9047270820192, None, None, None, 102.271416820039, None, None, None, 93.6513256870436, None, None, None, None, None, None, None]"
C1CC[C@H]2CCC[C@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.0408799590388, None, 95.9938167840149, None, None, 95.3211271360368, None, 96.4594284620165, None, 95.3248921900273, None, None, 96.0107595270078, None, 96.0421349770356, None]"
NC(=O)N1CCC1,"[99.5881883360001, None, 92.171031956, None, None, None, None, None, None, None, None, 100.377594658076, None, None, None]"
C1CCCCNCCC1,"[None, None, None, None, None, None, None, None, None, 92.3981902139972, None, None, None, 96.0402524500047, None, 95.1780550840057, None, 90.774196922031, None, 93.9970831460267, None, None, None, None, None, None]"
O=CN1CCCCCCC1,"[None, 99.0378629429984, None, None, None, None, None, None, None, None, 93.3381986960138, 96.0490375760182, None, 97.4778755690133, None, 95.0048626000149, None, 94.1319975810428, None, None, None, None, None, None, None]"
O=C1N=CN=C2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.234264972005, 84.8505119620056, None, 96.9520230270212, None, 98.1398975640184, None, None]"
c1ncc2c(n1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 107.128336480011, 105.163605801013, 87.9353462059932, None, 95.6424117440104, None, 86.9451370039963, None]"
CCCC1OCCCO1,"[89.1953842779865, 90.2000261869826, None, None, None, None, None, None, None, 100.287860871017, None, None, 97.1308630919977, None, 99.5273199630111, None, 94.1928659539961, None, None, 100.087685500023, None, None, None]"
CC1(C)CC(C)(C)OCO1,"[81.5297343339717, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.8855070730108, None, None, None, None, None, None, None, 92.3241441520058, None]"
C=C1OCCCO1,"[None, None, None, None, None, None, None, 113.815072384, None, 93.3959295240107, None, 99.1834450310232, None, None, None]"
C1NCN1,"[None, None, None, None, 90.560843861999, None, 91.8415897310114, None, None, None]"
CCCCCC#CC#N,"[89.4401127880107, 88.0897134199601, 90.3129778069827, 77.408882730996, None, None, None, None, 100.426540360024, None, None, 97.1729061949986, None, 97.5224287080079, None, 98.707165700013, None, 86.2429544330213, None]"
C/C=C/[C@@H]1OCC[C@H](C)O1,"[102.104499425996, None, None, None, None, None, None, None, None, None, 86.8673258880144, None, None, 106.467569503003, 110.038095713012, None, 94.6760478840247, None, 100.375084622011, None, None, 101.689715977009, None, None]"
CCCCCC#CC(=O)O,"[89.3773618880264, 88.0426502450076, None, 77.7891531850346, 127.683648793013, None, 123.67072873805, None, 106.90870833003, 100.238287660035, None, None, 97.1446682900342, None, 97.6240851660366, None, 98.7234809340074, None, 86.6652679900609, None, 111.786335787093]"
CC(=O)NCc1ccco1,"[89.450152932021, None, 98.823882373968, 81.9771482509835, 102.964186756002, None, None, None, None, None, 97.3724540569942, None, None, 107.258230843004, 77.8519040850189, None, 118.602338545005, 117.893880884011, None]"
CC1(C)COCOC1(C)C,"[87.086954037995, None, None, None, None, None, None, 82.9234318230199, None, None, None, None, None, None, None, None, 94.2738146150058, None, 93.2660351610176, None, None, None, None, None, None, None]"
O=C1C=CCC=C1,"[None, None, None, None, None, None, None, 112.205511799033, 107.96857103103, 69.5656477400015, None, None, None]"
C=C=C1CCCCC1,"[None, None, None, None, None, None, None, None, 89.217347093038, None, 87.5776660760045, None, 97.8681861670267, None, 97.6002398240254, None, None, None, None, None]"
C=CC=C1CCCCC1,"[None, 114.325237201032, None, None, None, None, None, None, None, 110.195600472007, None, 104.874951661028, 99.3842479110156, 81.0672602010336, None, 97.8581460230163, None, 97.5268212710324, None, None, None, None, None]"
C=C=CC1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 88.007509741025, None, None, None, None, 97.5939647340056, None, None, None, None, None]"
O=CCC1CCCCC1,"[None, 84.3472497439921, 81.1381687179616, None, None, None, None, None, None, 88.1744271349959, 88.8389591659946, None, 95.3311672800115, None, None, None, None, 97.5236837260047, None, None, None, None, None]"
C=C=C(CCCC)C(=O)O,"[None, None, None, 87.1704127349983, 88.1461892299959, 89.3717143069693, None, None, None, None, None, 94.9408566820338, None, 97.3391960800068, None, 96.7267472960193, None, None, None, None, None]"
CCCC[C@H](N)CO,"[89.0585873159752, 87.0637362049822, 89.0134066679822, None, None, None, 98.6563374709986, None, None, None, 96.8070684479948, None, 96.7926357409956, None, 97.9365846479967, None, None, 100.206284701009, None, 93.090960149996, None, 104.985393244999]"
C=CC[C@H](N)CC,"[None, 100.549532123999, None, None, None, 90.5708840060093, 110.937316110025, None, 106.349597811015, 84.9666011270335, None, None, 100.02242456401, None, 99.1163015680144, None, 100.249582822007, None, None]"
c1c[nH]c([C@@H]2CCCN2)c1,"[None, None, None, None, None, None, None, None, None, None, None, 117.370538378012, 117.723825945012, 93.6004974579936, None, 96.1764219030176, None, 95.6486868339945, None, None, None, 92.5663626260007, 117.485372525008]"
C=CCN(CCC)CCC,"[None, 92.5406347570299, 64.3152799369526, 78.8508984129935, 80.1617647139655, 88.7994260989874, None, None, None, 109.575621580003, None, 107.19924499701, 76.4707567760103, None, 90.4384796070226, None, 96.6872142290121, None, 100.722097098991, None, None, None, None, None, None, None, None, None]"
CON(C)C,"[53.1067141790011, 53.7561859940021, 66.6809888670079, None, 95.3010468479983, None, None, 94.7802143780114, None, None, None, None, None]"
C/C=C(/CC(=O)O)C(=O)O,"[100.690721648963, None, None, 81.4713759969764, None, None, 104.359766771974, None, None, 84.0510654960265, None, None, 104.030952056019, 85.1510887730315, None, None, 111.355237104004]"
C=C[C@H](C)[C@H](C)CO,"[None, None, None, None, None, None, 94.6264746730072, 109.340933214025, None, 105.115287608028, None, 99.9998342400309, None, None, None, 98.8401976080338, None, None, 93.3087057730169, None, 102.952264085032]"
C=CC[C@H](C)CO,"[None, 98.8590228779862, None, None, None, 95.3462274960091, 110.089551451025, None, 105.624197407027, 82.9271968770461, None, None, 100.206284701045, None, None, 93.443620208033, None, 101.894911420026]"
C=CC/C=C/CC,"[None, 85.4441354759693, 86.1130600699926, None, 99.4513913739888, 75.5652612889779, 109.604486994001, None, 106.680295054, 74.3598165000251, None, 107.292743838024, 106.596836356997, 83.5045051570153, None, 100.370692059022, None, None]"
C=CC/C=C/CCC,"[None, 85.3870321569708, 86.0873322009862, None, 99.8009138869981, 73.9412679969761, 89.576909750022, 109.590681796, None, 106.685942635022, 74.3158908699933, None, 107.278311131024, 106.228488574, 84.0272201540154, None, 97.2413046760042, None, 100.068232721001, None, None]"
C[C@H](C=O)CC(=O)O,"[None, None, None, None, 92.8619193650035, None, 109.36101350201, 97.2513448200146, None, None, None, 86.1011373990227, 90.2288916010167, None, 110.98563430301]"
OCCN1CCC=N1,"[98.2704194360099, None, 77.6730640200067, None, None, None, None, None, 105.202511359022, 92.8443491130122, None, 91.2448286720199, None, 88.296791390008, None, 78.6325252810098, None, 110.887115390009]"
O=Cc1c[nH][nH]c1=O,"[None, None, None, None, None, None, None, None, 91.2360435460064, 116.779424900007, 74.7068289770051, 82.2093265810037]"
N#CCCN(N)CCC#N,"[None, None, 75.3261803599752, 66.5598796300283, 64.7388485119889, None, None, None, None, 91.7047927690001, None, 91.5121475059871, None, 82.4866855590168, None, None, None, None, None]"
C=CC/C=C(\C)CC,"[None, 83.6657749700005, 85.2314099249713, None, 97.3260183909687, 95.7051626439946, 75.7510039530083, 109.574366562006, None, 105.151683130008, 73.1807270890058, None, 106.622564226004, 86.7939073350214, None, None, 85.3431065270104, None, 99.7080425550185, None, None]"
O=C(O)Cc1ncno1,"[None, 112.251319956025, 82.9372370209851, 105.944226997004, None, None, None, None, None, 114.151417208043, 90.9317016810258, None, 117.422621625023]"
O=c1nc2ccccn2o1,"[None, None, None, None, None, None, None, None, None, None, None, 115.802393387048, 111.569217673035, 115.467931090036, 116.054024496019]"
N[C@@H]1CNNC1=O,"[None, None, None, None, None, None, None, 96.7618878000376, None, None, 91.428061300021, None, 74.1245006250128, 77.0405349480342]"
C/C=C/C(C)=C(C)C,"[98.8364325540076, None, 107.245680663, 86.2981752249889, None, None, None, 82.8023225860047, None, None, 103.793753654012, 95.236413421001, 85.5690097670107, None, None, 79.9728845050144, None, None, None, None, None]"
CCCCNC(=O)NO,"[89.0479196630021, 88.6048983089792, None, None, 99.4212709419935, None, 79.5800638710074, 69.0661505760142, None, None, None, 96.5485347400055, None, 97.9303095580125, None, 92.363677219013, None, None, 87.9428763140098, 71.7493790600169]"
CC(C)C1=CCCC1=O,"[76.3232921610259, None, 105.879593569989, None, None, None, None, None, None, None, None, None, 85.1184583050068, None, None, None, None, 82.5356312610003, None, 91.2360435460064, None]"
CCC1=CC(=O)CC1,"[76.7895313479189, 104.273798038977, None, None, None, None, None, None, 101.114917732998, None, None, None, None, 116.143758283006, 91.9997219990045, None, 85.4886886149995, None]"
CCC1=C(C)CCC1=O,"[78.0640021270184, 107.12645395298, None, 105.680045707993, None, None, None, None, None, 100.342454154022, None, None, 87.5626058600068, None, 86.0948623090029, None, None, 83.3777483390143, None, 91.8466098029987, None]"
CN(C)c1ccccn1,"[77.277733350006, None, 97.2281269870018, None, None, None, None, None, None, None, None, None, None, None, None, 110.159832459026, 109.918869003028, 113.526418244016, 105.050654181013]"
CC([C@H](C)O)[C@H](C)O,"[88.5772879130132, None, None, None, None, None, None, 98.3068149579893, None, None, 96.0233097070118, None, None, None, None, None, None, None, None, None, None]"
OCC[C@@H]1CCOCO1,"[96.9614356619975, 89.1778140260308, None, None, None, None, None, None, None, 106.962674104037, 92.188602208027, None, 101.77254716505, None, None, 102.568228577038, None, 95.1548372510286, None, 96.701646936047, None]"
C1CC1C1CC1,"[None, None, 104.820985886986, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1CC1CC1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 104.861146463028, None, None, None, None, None, None, None]"
O=C1CC[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 89.6691535730031, None, 96.2561155459947, None, None, 95.9128681230053, None, 94.6107869480111, None, 95.2765739970066, None, None, 88.737930217, None]"
O=C1N=Nc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 113.59920928801, 111.578630308011, 112.024789207026, 112.58829228903]"
c1ccc2c(c1)CNN2,"[None, None, None, None, None, None, None, None, None, None, 111.721074851044, 111.095448378018, 112.45086781802, 111.015754735041, 78.6300152450162, None, 73.3024638350194, 69.3190367030178]"
C1CNN1,"[None, None, None, None, 97.1597285059962, None, None, None, 76.6872473809988, None]"
O=C(NO)C1CC1,"[None, 77.2463578999783, None, 97.5757669729802, None, None, None, 80.4033556789976, 72.043680781023, None, None, None, None, None]"
O=C1CNN1,"[None, None, None, None, None, 89.4175224639963, None, 78.3225358350077, 82.7370616499911]"
N[C@H](CC1CC1)C(=O)O,"[None, None, 97.7131914439186, None, None, None, None, 110.467311868999, None, 99.8799800210125, None, None, 96.0189171440229, None, 103.704647376023, None, None, None, None, None]"
OCCCCC1CC1,"[None, 85.3443615450072, 87.9391112600193, None, 96.8980572530148, None, None, None, 103.422268326022, 93.4153823030329, None, 95.4209010670346, None, 96.2002672450287, None, 95.502477237007, None, 104.508486405026, None, None, None, None]"
O=C(O)CCCC1CC1,"[None, 111.738645103035, 95.3813680000631, 85.8633114880524, None, 97.3661789669743, None, None, None, 112.285205442046, 91.666514720061, None, 98.1957458650557, None, 96.2843534510661, None, 104.187829306051, None, None, None, None]"
C[C@](N)(C(=O)O)C1CC1,"[None, None, None, None, 108.963172796015, None, None, None, None, 101.799530052017, None, None, 100.719587063033, None, None, 103.545887599031, None, None, None, None]"
O=C/C=C/C1CC1,"[None, 98.8395700989997, None, 111.444343381993, None, None, None, None, 110.91723582204, None, None, None, None, None, None]"
N#C/C=C/C1CC1,"[None, None, None, 112.329758581005, None, None, None, 104.753842424013, 106.751203571035, None, None, None, None, None]"
C1CCNCCCNC1,"[None, None, None, None, None, None, None, None, None, 93.4348350820195, None, None, None, 91.8359421500256, None, 90.9429968430329, 93.050799574026, None, 97.9767452240379, None, None, None, None, None, None]"
O=C(O)/C=C/C1CC1,"[None, None, 107.713174868032, None, 111.543489803993, None, None, None, 112.682418639042, 110.713922906018, None, None, None, None, None, None]"
O=C1C[C@@H]2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.0939771660363, None, None, 96.9331977570331, None, 96.9896735670332, None, 96.9821434590165, None, 96.9444929190402, None, None, 90.0914671300426, None]"
C#C[C@H](N)C(C)C,"[None, None, None, None, 89.303315826035, None, 130.969285917029, None, 99.856134679037, None, 96.757495237013, None, None, None, None, None, None]"
C#C[C@H](N)C(C)(C)C,"[None, None, None, None, 88.0614755149601, None, None, 130.979953570002, None, 99.6547042900105, None, 100.06070261302, None, None, None, None, None, None, None, None]"
CC=C=CCCO,"[81.3232838729936, None, None, None, 75.7848894389941, 97.0348542149904, 88.8929249400011, None, None, None, None, 87.7508585599952, None, 93.4473852619878, None, 105.422767018001]"
NC[C@@H]1CO1,"[85.4579406740058, None, None, None, None, 100.798025687995, None, 90.5602163530006, None, None, 102.998072242005, None]"
C#C[C@H](N)CC,"[None, None, None, None, 91.2448286720021, 130.996268803996, None, 100.556434722999, None, 98.6557099620002, None, 99.6961198839951, None, None]"
C[C@](N)(CCCN)C(=O)O,"[None, None, None, 91.5918411489999, None, 89.1847166250134, None, None, 111.707897162005, 101.025811455009, None, None, 102.844960046017, None, 95.9216532490188, None, 95.5834258980166, None, 90.0569541350227, None, 102.224981154013, None, None]"
CCc1c[nH]c(C)c1,"[78.3990919329928, 106.500827480026, None, None, None, 110.134104589984, None, None, 99.9891665870222, None, None, 87.2080632750102, None, 117.959141820024, 90.7647842870548, 86.7612768670325, None, None, 117.152165246029]"
C/N=C(\N)c1ccccc1,"[80.1542346060202, None, 97.4044570160204, None, None, None, None, None, None, None, 84.402470536031, None, None, None, None, None, 111.09670339605, 111.177652057024, None, None]"
NC[C@@H]1CCCC[C@@H]1O,"[87.1233495600458, None, None, None, None, None, None, None, None, 97.5556866850309, None, 89.8781140700462, None, None, 99.7845986530393, None, 96.5968529330262, None, 96.1494390160144, None, 99.6622343980272, None, None, 103.883487441035]"
N[C@@H]1CCCC[C@@H]1CO,"[None, None, None, None, None, None, None, 96.433073083976, None, 98.1562127980129, None, None, 100.346846717011, None, 95.5834258980166, None, 96.6828216659875, None, 100.091450554014, None, None, 89.7017840409921, None, 104.177161653007]"
N[C@@H]1CCCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 112.739521958005, None, 102.210548447014, None, None, 100.885876948041, None, 99.4733541890404, None, 97.906464216037, None, 98.8615329140156, None, None, 110.43468140101]"
C[C@@H]1OC(=O)C(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 101.918756762037, None, None, None]"
CCC(CC)CC(N)=O,"[None, 86.0973723449965, None, None, None, 86.1325128490148, None, None, None, None, None, None, None, 94.9998425280276, None, None, None, None, None, None, None, 112.26324262703, None]"
COC1=NCCCC1,"[79.7055656709759, 102.244433933, None, None, None, None, None, None, 97.685581048024, None, None, 86.2479745050087, None, 97.7577445830201, None, 97.2676600540447, None, 90.7045434230286, None]"
O=C(O)C=C1C=CNC=C1,"[None, None, 116.26926008301, None, None, None, None, None, None, None, 111.305036384024, 115.351841925008, 115.109623451013, 112.589547307027, 75.9329815630126, None, None]"
NC(=O)[C@@H]1CO1,"[105.14666305802, None, None, None, None, None, 116.745539414021, None, None, 104.226734864024, None]"
C[C@@H]1OC[C@H](CCO)O1,"[None, None, None, None, None, 87.8663202160248, 95.6530793970191, None, None, 102.65231478304, None, None, None, 94.6114144570452, None, None, 98.0263184350198, None, 90.946134388025, None, None]"
CCCCC1OCCCO1,"[89.4200325000257, 87.4973449239933, 90.4755026380004, None, None, None, None, None, None, None, 100.104000734018, None, None, 97.1496883619859, None, 98.1248373480207, None, 99.4846493510118, None, 94.2185938230025, None, None, 100.120943477046, None, None, None]"
O=C1CCCCCCCO1,"[None, None, None, None, None, None, None, None, None, None, 100.917879906996, None, 100.894662074019, None, 93.9123694310266, None, 99.4262910140165, None, 93.5000960179974, None, 96.6934893189962, None, 99.2807089260274, None]"
c1ccc2c(c1)NCO2,"[None, None, None, None, None, None, None, None, None, None, 111.660833987017, 111.774413116016, 113.573481419004, 112.533071497027, 76.4186735289991, None, None]"
CC(=O)CC(=O)C(=O)O,"[88.8477442920081, None, 74.5800721590041, None, None, 83.4455193110216, None, 105.939206925017, 95.4190185400393, None, None, 90.6085345460213, None, None]"
C1CCCC2(CC1)N=N2,"[None, None, None, None, None, None, None, None, None, None, 96.3188664460146, None, None, None, 95.2019004260168, None, 89.944630024021, None, None, None, None, None]"
CC(C)C[C@H](N)C#N,"[87.8889105399677, None, 88.4229206989749, None, None, None, None, None, None, None, 94.7563690360002, None, None, None, 98.9619343540118, None, None, 101.797647524986, None]"
CCCC(O)(C#N)CCC,"[None, None, 76.0289904399842, 86.6307549949696, None, None, None, None, None, None, None, None, None, None, None, None, 105.162350783016, None, None, None, None, None, None, None]"
CCC[C@H](ON)C(=O)O,"[89.3635566899899, 89.0617248610029, None, None, 57.2928267180261, None, None, 111.914975132018, 100.264643038004, None, None, 97.1195679300262, None, 99.2756888540044, None, None, 83.7021704920156, None, None]"
CC(=O)/N=C/NN,"[None, None, None, None, 92.300298809959, 76.133784443005, 95.4347062649997, None, None, 103.245938297004, 79.620224447013, 85.61168037901, None]"
CC(C)[C@H](N)CC(=O)O,"[87.1434298479951, None, None, None, None, 93.9023292869806, None, None, None, None, None, 94.1796882649937, None, None, None, None, 99.3710702220132, None, 91.6934976069929, None, 112.431415038998]"
CCC[C@H](O)C#N,"[89.7124516940008, 90.2031637319746, None, None, None, None, 99.640271583047, None, None, 97.4107321060402, None, 98.7492088030138, None, None, 105.646787731042]"
CCC[C@H](N)C#N,"[89.5172963949941, 90.0042433789775, None, None, None, None, None, None, None, 97.3172332650266, None, 98.9569142820245, None, None, 101.819610340038, None]"
O=C1NCCCCCN1,"[None, None, None, None, None, None, None, None, None, 104.066092560037, 88.7241250190349, None, 95.7214778780248, None, 96.9482579730307, None, None, None, None, None, None]"
CNc1ccnc(=O)[nH]1,"[78.238449629006, 107.523039640977, None, None, None, None, None, None, None, None, None, None, 92.7590078890136, 117.078119184037, 102.354248008008, 98.6161768950287]"
C1CCNNCC1,"[None, None, None, None, None, None, None, 99.3660501499902, None, 95.0939688780039, None, 90.7415664540064, None, 74.5173212590198, None, None, None, None, None]"
NCCNCc1ccco1,"[87.8550250540176, 75.289157329033, 85.1197133230037, 67.5984070250102, 103.501961968999, None, None, None, None, None, 99.3553824970172, None, 90.419026828036, None, 90.2157139120143, None, 93.0746449160371, 78.2215068860131, None, 118.383965413022, None, 118.32435205803]"
NC[C@H](N)c1ccccc1,"[88.8075837160382, None, None, None, None, None, None, None, None, None, 99.9847740240333, None, 90.3424707300153, None, None, 99.1734048870129, None, 110.865780084027, 110.880840300025, 111.204634944028, None, None]"
C#CC#Cc1ccccc1,"[None, 160.737685367991, None, None, None, None, None, None, None, None, 126.419845667029, 112.484125795007, 111.33892187001, 111.391632626019, None, None]"
CCC1(C)OCCCO1,"[88.7059272580095, 83.0439135509654, 85.1372835749593, None, None, None, None, None, None, 99.6013660250025, None, None, 95.7873663230011, None, 99.5605779399985, None, None, None, None, 99.2719238000139, None, None, None]"
CC(C)C1OCCCO1,"[89.7356695269778, None, None, None, None, None, None, None, None, None, None, None, 96.7587502550098, None, None, None, 94.3045625560352, None, None, 100.076390338052, None, None, None]"
CCC1OCCCO1,"[92.0524327550854, None, None, None, None, None, None, None, 100.217579863123, None, None, 99.2926315971043, None, 94.3779811090995, None, None, 100.092705572117, None, None, None]"
C1CCOOC1,"[None, None, None, None, None, None, 98.7655240370083, None, None, None, None, None, None, None]"
O=C(O)C1COCOC1,"[None, 112.20864934399, 97.5525491399675, None, None, None, None, None, None, 112.644140589996, 91.844099767005, None, None, 95.1014989860206, None, None, None]"
CCC(=O)[C@H](C)O,"[84.3623099599898, 86.2172265639793, None, None, None, None, 100.563337321999, None, None, 89.1112980719848, None, None, 100.871444241006, None, None, 104.962175412022]"
CCc1nccn1C,"[77.5607399090049, 107.255720806974, None, None, None, None, 79.7996920209879, None, 99.3434598260116, None, None, 85.2609028480039, None, 115.314191384996, 118.50946721299, 93.1367683069873, None, None]"
CCCNC(=O)NO,"[90.2847399020184, None, None, 100.105255752014, None, 79.457699616031, 68.9318636499965, 99.8975502730395, None, None, 97.5801595360048, None, 92.5538124460323, None, None, 87.802314298008, 71.4921003700244]"
CCNC(=O)NOC,"[87.8989506840137, 96.2354077489757, 98.4636922080213, None, 78.1405582250392, 59.7808999030222, 53.8001116239982, 100.907839763021, None, None, 91.9928194000219, None, 105.339935829996, 86.5334911000012, 97.231892041028, None, None]"
CCNC(=O)NO,"[None, None, 99.4024456720054, None, 79.6377946990043, 69.1828672500048, 101.186453758996, None, None, None, None, None, 88.0752807129966, 71.7763619470201]"
CCCC[C@H](NN)C(=O)O,"[89.293275681989, 86.2542495949928, 89.4652131480186, None, None, 67.4710226980108, None, None, 111.420498040018, None, None, None, 97.0681121920135, None, 95.8494897140226, None, 97.7790798890376, None, None, 78.4580777790222, 78.9952254830215, None, None]"
C=C[C@H](C)[C@H](C)C=O,"[None, None, None, None, None, None, None, 109.47396512201, None, 105.846335593002, None, 100.634245839034, None, None, None, 99.7952663060123, None, None, 87.3517628360041]"
C[C@@H]1C=C[C@H](O)C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.8322893370259, None, None, None, 107.376830044025, 108.985135611031, None, 103.765515749012, 97.1973790460438, None, None, 100.080155392042, None, None]"
C[C@@H]1C=CC(=O)C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.904452872022, None, None, None, 106.931926163007, 111.494544102009, 90.766039305016, None, None, 100.095843117003, None, None]"
C1CC[C@@H]2CCCN2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 94.9634470060481, None, 95.0475332120498, None, 95.5244400520229, None, None, 96.2441928750248, None, 96.778203034032, None, 89.9314523350186, None, 87.8870280130438, None, 94.3911587980305, None]"
C=CC/C(=C/C)CC,"[None, 86.0383864989671, 82.680585839991, None, 100.434697977003, 96.5736350999778, 75.773594276987, 109.504085554005, None, 105.896536313017, 76.0628759260057, None, 106.013252987008, 85.2634128839976, None, None, 84.4978519040042, None, 99.7877361979957, None, None]"
c1nnc2c(n1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 108.753584790009, 86.4945855420281, None, 95.8124666830091, None, 87.348625291012, None]"
CC1(C)C[C@@H]1C#N,"[96.8271487360155, None, None, None, None, None, None, None, None, None, None, None, None, 108.101602939015, None, None]"
Cc1cccc(C#N)c1C,"[103.269156129981, None, None, None, None, None, None, None, None, None, 90.4629524580321, None, None, 110.961788961034, 111.872932029017, 112.891379136014, 89.516041377033, None, None]"
O=C1CC2(CCCC2)CO1,"[None, None, None, None, None, None, None, None, None, None, None, 94.379236127025, None, None, None, None, None, None, None, None, None, 95.9900517300244, None]"
C1=NCCC1,"[None, None, None, None, None, 105.261497204998, 84.9415007670077, None, 95.7704235799904, None, 86.2335417979916, None]"
CN(C)O,"[67.4616100629989, None, 62.9780582580115, 94.9741146590033, None, None, None, None, None, 70.9028694189961]"
C[C@@H]1CCCC=C1C(=O)O,"[None, None, None, None, None, None, 106.436821562044, None, 109.97848235802, None, 100.197499575031, None, None, None, 97.7044063180121, None, 96.5265719250253, None, 79.9904547570057, None, 108.214554559015, 113.451744673026]"
CC(=O)/C=C/C=O,"[None, None, 92.6341335980079, None, 92.6435462329841, None, 93.8991917420242, None, None, 104.929544944033, 105.727736392016, None]"
CCCCCCCON,"[89.2054244219968, 87.4816571989615, 87.9152659179725, 87.4898148159766, 88.4172731179892, None, 57.4158184820009, 57.4126809370088, 100.076390338016, None, None, 97.039246778015, None, 97.264522509017, None, 97.2946429410123, None, 97.0637196290246, None, 97.9930604580324, None, 94.2524793089883, None, 82.1403005909996, None]"
Cc1cc(O)ccc1C=O,"[102.111402025014, None, None, 114.245543557983, None, None, None, 99.9866565510285, None, None, 90.9436243519957, None, None, 112.214924434009, 90.5294684120069, 112.266380172022, 110.220700832015, 88.0991260550077]"
C=CC(=C)C(C)C,"[None, 110.101474121995, None, None, 77.5532098009883, None, 108.51952393303, None, None, 110.326749853033, None, 86.6953884220205, None, None, None, None, None, None]"
O=C1OCC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5839245899953, None, None, 95.7352830759899, None, 96.2347802400129, None, 96.5993629690199, None, None]"
O=CCCCC1CCCC1,"[None, 84.3861553020366, 81.704181835995, 88.2252553640459, 84.1834698950133, None, None, None, None, None, 88.4122530460375, 87.753996105023, None, 97.4678354250387, None, 97.3636689310163, None, 92.4973366360322, None, None, None, None, None, None, None, None]"
N#CC=C1CCCC1,"[None, None, None, None, None, None, None, None, 106.229116082998, 81.7945431320165, None, 97.0022237470015, None, None, None, None, None]"
O=C1OCCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 95.6078987489905, None, 97.3354310260163, None, None, None, None, None, None, None, None, None]"
C=C=CC(=O)O,"[None, None, None, None, 112.029181770086, 90.068876806064, None, None, None]"
N#CCCCC1CCCC1,"[None, None, 83.0702689289702, 90.2357942000349, 84.8298041650222, None, None, None, None, None, 92.1572267579992, None, 98.5666036840111, None, 97.7953951230321, None, 92.1195762180229, None, None, None, None, None, None, None, None]"
C=CC(=C)CC(C)(C)C,"[None, 108.915482111993, None, None, 73.5126793499881, 85.0124092839892, None, None, 108.312445963017, None, 98.1135421860136, 110.590303633009, None, 90.4755026380004, None, 101.059696940995, None, None, None, None, None, None, None, None]"
OCCCCC1CCCC1,"[None, 85.533241753994, 87.5331129369743, 86.7280188899738, 84.1935100389879, None, None, None, None, None, 103.324376921984, 93.2409348010097, None, 96.1048858769842, None, None, None, 96.9846534950102, None, 93.1668887389826, None, None, None, None, None, None, None, None]"
O=C1C[C@@H]2CCC[C@@H]2CO1,"[None, None, None, None, None, None, None, None, None, None, None, 92.6573514310206, None, None, 97.7445668940177, None, 98.461809681026, None, 97.0354817240245, None, None, 95.8871402540346, None]"
O=C(O)/C=C/C1CCCC1,"[None, 112.886359063991, 107.051780382026, None, 98.3356803719878, None, None, None, None, None, 112.66673091401, 112.251947465023, 107.806046200012, 75.9580819230206, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@]1(O)C#N,"[None, None, None, None, None, None, None, None, None, 99.5950909350184, None, None, None, 96.0496650850166, None, 95.4453739180085, None, 96.7047844810034, None, 104.169631545026]"
O=C1C=CC2(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 117.380578522023, 114.365397777002, None, None, None, None, None, None, None, None]"
O=C1C=C2CCC[C@@H]2CO1,"[None, None, None, None, None, None, None, None, None, None, None, 113.422879259027, 82.6987836010164, None, 96.6683889590239, None, 96.9689657700141, None, None, 95.4152534860132, None]"
NCCCCC1CCCC1,"[None, 80.9618386890144, 87.4314564789812, 87.8054518430358, 84.0523205140234, None, None, None, None, None, 98.2773220350281, None, 90.3644335450312, None, 96.8867620910076, None, 95.9354584470196, None, 97.3950443810085, None, 93.2641526340224, None, None, None, None, None, None, None, None]"
O=C1OC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 94.1533328869889, None, None, 95.1328744360127, None, 95.7861113050043, None, 96.4606834800133, None, None]"
CC[C@@H]1CC(=O)N[C@H](N)N1,"[90.0117734869941, None, None, None, None, None, None, None, None, None, 98.9180087240157, None, None, 97.5657268290056, None, None, 92.7928933749994, None, 109.331520579013, None, 105.248319516013, None, 95.3876430900116]"
On1nc2ccccc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 83.311859894038, 113.127322520024, 111.331391762029, None, None]"
CC1(CC(=O)O)OCCO1,"[85.4359778590256, 80.4290835480397, 94.576901462061, None, 110.769771206984, None, None, None, None, None, 102.041121017049, None, None, 95.9624413340585, None, 111.922505239999, None, None, None, None]"
c1ccc2c(c1)NCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 111.592435506012, 111.845949142014, 112.880083974007, 111.575492763019, 85.4409979310129, 89.6678985550063, None, 95.0644759550071, None]"
N[C@@H](C=O)C(=O)O,"[None, None, None, None, None, 114.213540598993, 102.473474718028, None, None, 93.2233645490184, None]"
O=C(O)CC1OCCO1,"[None, 111.441833345892, 95.7804637240185, 82.1202203030147, None, None, None, None, None, 112.453377854014, 96.9175100320013, None, 91.182077772, None, None, None, None]"
NC(=O)CC=O,"[None, None, 78.9186693850008, None, None, 113.80565974906, None, 90.0036158700504, None, 88.0119023039782]"
O=C(O)C1OCCO1,"[None, 107.174772146036, 83.7699414640586, None, None, None, None, None, None, 81.1011456870194, None, None, None, None]"
CC1(C(=O)O)OCCO1,"[77.829941270003, 84.5537002050059, None, 107.215560231005, None, None, None, None, None, 103.191972522997, None, None, None, None, None, None, None]"
CC1(C)OC[C@H](C(=O)O)O1,"[87.6711649170181, None, None, None, None, None, None, 110.860132503041, None, None, None, None, None, None, None, None, 93.7052914610501, None, None, 112.864396249046]"
COC(=O)/C=C/C(C)(C)O,"[94.6685177760437, None, None, 105.368801244066, None, 97.2262444600066, None, None, 78.9895779020001, None, None, None, 112.887614082023, 110.328632380028, None, None, None, None, None, None, 106.207780777052]"
NCCn1ccnc1,"[87.3505078180429, 76.5855909230057, 83.828927309981, None, None, None, None, None, 98.6224519850128, None, 91.0088852880092, None, 93.1844589910096, None, 118.56845305902, 115.376942285016, 115.26650070101]"
O=C1CCCCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, None, 92.3335567870177, None, 95.771678598005, None, 100.162359071013, None, 99.1777974500018, None, 95.8513722410179, None, None, None, None, None]"
O=C1C[C@@H]2CCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, 92.5682451529959, None, None, 95.5959760779849, None, 96.564849974, None, 97.160983523993, None, None]"
C=C1C[C@@H]1CC(=O)C(=O)O,"[None, None, None, None, None, None, 83.8446150350127, None, 109.819095071994, None, 107.162221966032, None, 96.9407278650141, None, None, 82.9416295840097, None, None]"
C=C/C=C/CCO,"[None, 115.198102219968, None, None, 68.5402980339864, 97.0191664899944, 110.311062128001, None, 107.248818207992, 107.505469389022, 107.083155832018, 80.5169348079962, None, 93.5189212880212, None, 105.214434029992]"
CC(C)=C1CCCCC1,"[95.0425131399912, None, None, None, None, None, None, None, None, 85.2257623440213, None, None, None, None, None, 82.7822422980197, None, 97.705661336009, None, 97.3806116740092, None, None, None, None, None]"
CC(C)C(C)(C#N)C(C)C,"[None, None, 73.7134822300161, 77.5864677780113, None, None, None, None, None, None, None, None, None, None, None, None, 99.2970241600218, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)C1CC1,"[89.2706853580104, None, None, None, None, None, None, 99.468334117053, None, None, 97.1120378220453, None, None, 100.383242239026, None, None, 104.60575030003, None, None, None, None]"
NCCC[C@H](N)CCN,"[87.4916973430075, 80.7880186959895, 88.6293711599887, None, None, None, 81.3766221380016, 85.1956419119903, 99.270668782017, None, 90.9103663750083, None, 96.1086509310103, None, 96.164499232012, None, None, 98.9255388319967, None, 97.2525998380114, None, 88.6005057459903, None, 98.3639182769878, None]"
CN(CCN)CCO,"[76.6834823269726, 78.0520794560128, 73.4518109769991, 85.4121325170144, 79.3052149289879, 80.5050121369907, 95.3499925499283, 92.3097114450066, None, None, 89.1351434139959, None, 87.1446848659919, None, 98.3745859299966, None, 91.346485130013, None, 91.6075288739959, None, 103.909842819004]"
CCN(CCN)CCO,"[82.2494871569737, 75.7930470559735, 77.1252486629987, 73.6074332089985, 85.8513888170112, 78.4028569869833, 80.8369643980086, 95.6813173019835, 99.5662255210199, None, None, 92.008507125018, None, 87.9868019440416, None, 88.1424241760054, None, 98.8458451890195, None, 95.8055640839908, None, 91.9758766569933, None, 103.754220587004]"
C/C(=C/C(=O)O)C(=O)NN,"[None, None, 102.275181874029, None, 101.910599145022, 95.7352830759899, None, None, 86.1482005740109, 86.5347461180337, None, None, 106.458156868026, 112.928402167027, 82.8970764450151, 91.1306220340586, None]"
NCCC1OCCO1,"[86.0145411569916, 83.4957200310018, 86.4180294440074, None, None, None, None, None, 98.281714598017, None, 90.1755533360087, None, 99.7425555500027, None, 92.285238593997, None, None, None, None]"
CC1(C)OC[C@H](CCO)O1,"[86.2253841809944, None, None, None, None, None, 87.916520936005, 95.8720800380012, None, None, None, None, None, None, None, None, 94.5812940250142, None, None, 97.7640196730043, None, 90.8670682540106, None, 104.227989882021]"
CC1(CCO)OCCO1,"[84.0667532210226, 84.4721240350335, 86.5071357220321, 93.3764767450241, None, None, None, None, None, 101.560449123014, None, None, 96.5347295420047, None, 88.7561279780254, None, 103.329396994007, None, None, None, None]"
CCCCCN(C)C(C)C,"[89.0177992310068, 87.9755067819988, 87.4094936640367, 78.3796391539706, 77.3957050420292, 77.1447014420209, 75.8865458970228, 81.0980081420273, None, 100.077645356013, None, None, 96.9068423790283, None, 97.8129653750234, None, 96.9476304640323, None, 90.2182239480436, None, 89.396814667013, None, None, 90.9122489020392, None, None, None, None, None, None]"
CCCCCCOCC,"[89.2437024710072, 87.6661448449238, 87.5199352479719, 88.5515600439712, 85.5288491910051, 85.7026691839943, 86.8152426410032, 87.3410951828884, 100.125963549033, None, None, 97.0605820840325, None, 97.0430118320055, None, 97.0147739270411, None, 98.2729294720035, None, 93.5026060540267, None, 93.6350104530135, None, 101.308818014008, None, None]"
CCCCCOC(C)C,"[89.3848919959717, 87.3178773499827, 88.6130559259943, 84.7670532649666, 85.8426036909977, 85.1937593849951, 85.4184076069986, None, None, None, None, 97.160983523993, None, 97.1114103130112, None, 98.4592996449967, None, 92.7081796599993, None, 93.0363668669911, None, None, None, None, None, None]"
CCC[C@@H]1CC=C(C)C1=O,"[88.0746532039981, 87.2645390849746, None, None, None, None, 109.308930255034, None, None, None, 100.151691418004, None, None, 95.8557648040068, None, 96.2812159060027, None, None, 82.2808626070015, None, 111.077878126027, 89.6057751640204, None, None]"
CN(C)C(N(C)C)N(C)C,"[78.7448493919759, None, 71.7054534299852, None, None, None, None, None, None, 88.7868759190191, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@H](CO)N1,"[None, None, None, None, None, None, 97.6303602559851, None, None, 100.858266552004, None, None, None, 98.555308522004, None, 97.5795320270064, None, 98.5189129999889, None, None, 92.7495952540017, None, 103.49756940601, 94.3597833480028]"
NCCC1CCCC1,"[86.1726734250561, 81.2216274150719, 84.0918535810305, None, None, None, None, None, 98.2704194360812, None, 90.5972393840855, None, 97.4126146330711, None, 93.0225616690973, None, None, None, None, None, None, None, None]"
O=C(O)C(=O)C1CCCC1,"[None, 109.778934495989, 83.5383906430368, None, None, None, None, None, None, None, None, 80.7422105390338, None, None, None, None, None, None, None, None]"
C=CN(C)C,"[None, 97.0963500970135, None, None, 110.850719868012, None, None, None, None, None, None, None, None]"
OCC1(CO)CCCC1,"[None, 83.37774833905, None, None, None, None, None, None, None, 102.49292749705, 91.7524834530223, None, None, None, None, 94.7507214550502, None, 94.3453506410392, None, None, None, None, None]"
CNN1CCOC1=O,"[67.6674330150143, 73.4367507610014, None, None, None, None, None, None, 95.8162317369996, None, None, 83.5019951210217, 92.2758259590208, None, 95.6863373740065, None]"
CN(C)N1CCOC1=O,"[68.9224510149846, None, 69.140824147004, None, None, None, None, None, None, 94.7256210950065, None, None, None, None, None, None, None, None, None]"
CC(C)N(O)C(C)C,"[83.5810612549647, None, 65.5301373609886, 62.274620669004, None, None, None, None, None, None, 94.4394769910156, None, None, None, 69.9321129960037, None, None, None, None, None, None, None]"
CCNN1CCOC1=O,"[86.9419994590042, 67.9629897539815, 73.4932265710015, None, None, None, None, None, None, 100.183066867996, None, None, 94.1169373650095, None, 83.8816380660262, 92.2946512290089, None, 95.6756697209977, None]"
ON1CCOCC1,"[64.0605112829894, None, None, None, None, None, None, 72.170437599024, 95.0563183380277, None, 97.1685136320097, None, None, None, None, None]"
CC(=O)NN1CCOC1=O,"[90.5696289879768, None, 76.6646570569845, 81.3239113819206, None, None, None, None, None, None, 97.2149492979638, None, None, 88.1832122610094, 93.0489170469951, None, 94.7915095400185, None]"
CCOC(=O)[C@H](C)ON,"[90.1862209890174, None, 99.7689109280075, None, None, None, None, 56.7707392300244, 101.48765807902, None, None, 96.1475564890191, None, None, 102.269534293008, None, None, 82.6567404980155, None]"
C[C@@H]1ONC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 102.673022580023, None, None, None, 93.0771549520308, 119.866141671025]"
CN1OCC(=O)NC1=O,"[82.343613507057, None, None, None, None, None, None, None, None, 95.3035568840455, None, None, None, None, None]"
CCOC(=O)CONC,"[90.2458343440096, 94.1545879049858, 99.9722238439936, None, 86.5792992569926, 47.3568492120005, 54.9861036340001, 69.5738053569809, 101.505855839903, None, None, 96.1965021910026, None, 85.0362546259647, None, 79.1853607100408, 95.2357859119669, None, None]"
CN1C(=O)CONC1=O,"[106.66397981997, None, None, None, None, None, None, None, None, 96.3226314999695, None, None, None, None, 92.7094346779605]"
COc1nc(C)ncc1C,"[81.1143233760218, 106.315712324994, None, None, 101.910599145022, None, None, None, 108.23212481097, None, 97.8230055189981, None, None, 92.1045160020253, None, None, 106.102986774031, 89.9584352219861, None, None]"
C1=NC2(CCCCC2)NC1,"[None, None, None, None, None, None, None, None, None, None, None, 105.512500805024, None, None, None, None, 97.5619617750151, None, None, None, None, None, 91.3452301120161, 75.0663916340247, None]"
O=C1CC(=O)NC(=O)C1,"[None, None, None, None, None, None, None, None, None, 90.1761808450071, None, None, None, None]"
O=C1NC(=O)N2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 120.713906330025, 94.1144273290158, None, 96.9953211480189, None, 97.0122638910118, None, None]"
c1cn2c(n1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 115.282815935004, 118.376435305005, 90.0544440989934, None, 97.6968762099955, None, 97.3950443810085, None, 98.2189636979971, None, 94.5216806699864, None]"
CC1=CC(C)=NC[C@H](C)N1,"[99.8862551109966, None, None, 92.249470581016, None, None, None, None, None, None, 90.6003769290062, None, None, 108.836415978014, 92.6153083280198, None, None, 81.9727556880303, None, None, 100.97498322603, None, None, 89.2932756820247]"
OOC1OCCO1,"[47.8406586510274, 76.7104652140471, None, None, None, None, None, 85.70266918403, 100.318608812046, None, None, None, None]"
O=C1CCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 92.5895804590134, None, 95.4987121830165, None, 95.5721307360095, None, None, 106.13561724202, None, None]"
CCCOCC(N)=O,"[90.515035704972, 86.5705141309791, 86.1306303219839, None, 85.2420775780158, 103.464938938021, None, 100.009874384006, None, None, 98.1612328700359, None, 94.615179511, None, None, None, 115.680029132, None]"
CCCCOCC(N)=O,"[89.0014839969767, 88.6764343349769, 86.7054285659951, 85.900334518959, None, 85.2219972900308, 103.454271285013, None, 100.324883902031, None, None, 96.8020483760075, None, 98.3337978450282, None, 94.3265253710154, None, None, None, 115.703874474011, None]"
CCOC(OCC)C(C)=O,"[None, None, 74.1803489259788, None, None, None, 78.2296645029569, 86.7449616330023, None, None, None, None, None, None, None, None, None, None, None, None, 94.5386234130149, None, None]"
C[C@@H]1CC=NN1C,"[None, None, None, None, None, 74.9992481710158, None, 100.166124125003, None, None, None, 79.4595821430262, None, 110.252703791005, 91.5861935680141, None, None]"
O=C[C@@H]1CC2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 88.9563033490194, None, 98.017533309042, None, 100.105883261013, None, None, None, None, None, None, None, None]"
Cc1cccc(C=O)c1C,"[101.574254321051, None, None, None, None, 95.4980846740537, None, None, 100.413990180055, None, 90.2615220690413, None, None, 110.430288838056, 111.373434865065, 110.38636320806, None, 89.1847166250491, None, None]"
Cc1cc(C)cc(C=O)c1,"[103.106631298999, None, None, None, None, None, 99.0347253980064, None, None, None, 90.028716229987, None, None, 110.920373367032, None, None, None, 111.946978091008, None, None]"
O=Cc1cnccn1,"[None, 93.4906833830212, None, None, None, None, None, None, None, 108.433555200033, 107.160339439037, 107.609635883008]"
CC(C)C(=O)/C=C/N(C)C,"[79.4451494359557, None, None, None, 101.890518857001, None, 102.366170679013, 75.9204313830086, None, None, None, None, 87.1114268890045, None, None, None, 111.099213432008, 109.582524179021, 90.6480676129928, None, None, None, None, None]"
CC(C)c1ccno1,"[76.2655613329933, None, 108.680166236981, None, None, None, None, None, None, None, None, 83.2214985980165, None, None, None, 120.100830037003, 115.201239764996]"
CC(C)C(=O)CCN(C)C,"[78.8690961739833, None, None, None, 81.9671081070089, 74.189134052028, 79.0052656269962, 79.3830260449698, None, None, None, None, None, None, None, None, 89.2229946740238, None, 89.9370999160043, None, 91.3590353100169, None, None, None, None, None]"
CC(=O)c1c[nH]c(CO)c1,"[85.8438587089945, None, 106.190210524918, None, None, None, 107.549395019018, 82.6241100299909, None, None, 95.4190185400037, None, None, 117.492902633024, 94.7714292520335, 83.4254390230366, None, None, 117.451487039022]"
CCOC(=O)C1C(C)=C1C,"[90.1943786060325, None, 100.511254075024, None, 96.5083741639999, None, None, None, None, None, 101.920639289032, None, None, 96.3489868780456, None, 93.7140765869922, None, None, None, None, None, None]"
C=CN(C)C(=O)OC,"[None, None, 81.2768482070038, None, None, 98.874710603018, 91.2887543019803, 110.983124267052, None, 110.386363208025, 95.5533054660213, None, None, 98.5415033240388, None, None]"
C=C/C=C/CCCC=C,"[None, 115.075737964992, None, None, 69.2437356229939, 74.7965627640282, 98.8791031660069, None, 110.173637657027, None, 107.060565508039, 108.050774710036, 106.694100252037, 78.3890517890182, None, None, None, 83.8320648550087, None, 105.50999076903, 109.541108585019, None]"
CCO/C=C/C(=O)O,"[None, 71.849152990979, 106.24041124497, None, 115.207514855016, None, None, 101.710423774028, None, None, None, None, 110.27905916901, None, 112.573232072997]"
C/C=N/Nc1ccccn1,"[96.7838506150178, None, 59.1759812270156, 94.1169373649738, None, None, None, None, None, None, 82.9661024349835, None, None, None, 89.596990038007, 113.402171462008, 110.172382638994, 113.474334997004, 106.115536954]"
CCCON,"[90.0657392610184, None, 57.5977960920051, 57.0970439100031, 100.063212649014, None, None, 97.8870114370148, None, 94.45579222501, None, 82.1936388560077, None]"
CCCN(C(C)C)C(C)C,"[88.7806008289993, 78.8220329989951, 74.303340690025, 73.1298988600271, 78.7435943740148, None, None, None, None, 100.607262952031, None, None, 96.6903517740398, None, 93.0865675870427, None, 91.1343870880491, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CCN(C)N,"[75.3236703240172, None, 77.2218850490044, 68.9199409790266, 60.2138811129991, 62.2557953989802, 61.5969109490386, 91.7932715380263, None, None, None, None, None, 87.4314564790169, None, 88.1003810730045, None, 89.4777633279156, None, None, 76.1984178700202, None]"
NCOC[C@@H](N)C(=O)O,"[90.4353420619948, 91.5880760950094, 90.9153864469243, None, None, None, None, 112.034201842002, 104.271915512017, None, 93.9268021380258, None, 94.4093565590203, None, None, 100.811203377016, None, None]"
O=C(O)C(=O)OO,"[None, 109.725596230981, None, None, None, 48.5993170320025, 114.459524127014, None]"
O=C(OO)c1ccco1,"[None, 81.6389208999814, 50.0419602229628, None, None, None, None, None, None, None, 119.651533592996, 119.148898884017, 118.229598199019]"
C#CCN1CCCCC1,"[None, 115.664341407004, None, None, None, None, None, None, None, 131.529023945007, 78.5603617460137, None, 91.6489444679984, None, 98.7285010059948, None, 97.7684122359932, None, None, None, None, None]"
C[C@@H]1OC(=O)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 102.118932133031, None, None, None, None, 107.851854357039, None, 110.427778802027]"
N#C[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 102.779071601005, None, None]"
COCC(N)=O,"[84.6239812130425, None, 85.2251348350585, 103.506354532095, None, 96.2071698440826, None, None, None, None, 115.767252883101, None]"
C1CN=C2NCCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 98.5327181980254, None, 83.9192886060025, None, 98.215826153005, 88.5534425710021, None, 99.3277721010155, None, 88.8477442920081, None, 90.3801212700272, None]"
N#CCN1CCOCC1,"[None, None, 73.0596178520262, None, None, None, None, None, None, 80.1868650740448, None, 92.4000727410281, None, 97.8399482620266, None, None, None, None, None]"
CCOC(=O)/C=C/C1CC1,"[89.4928235439846, 94.5674888270134, None, None, 106.086671540001, None, 111.524037025006, None, None, None, 101.41298450803, None, None, 95.5395002680562, None, 110.979986722024, None, None, None, None, None, None]"
CCOc1cc(C)co1,"[88.8508818370002, 48.3432933599712, 107.915232766022, None, None, 109.835410306025, None, None, None, 101.602492226051, None, None, 94.4413595180108, None, None, None, None, None, 118.345687364011]"
CC(=O)N1CCCCCC1,"[85.9825381980011, None, 93.960687623976, None, None, None, None, None, None, None, 97.8976790900235, None, None, 89.4689782020091, None, 96.2868634870241, None, 95.7603834359979, None, None, None, None, None, None, None]"
CN1CCC=C(C(N)=O)C1,"[81.3835247369842, None, None, None, None, 99.6076411149153, 99.2681587459877, None, None, None, 91.9947019270172, None, None, 90.6079070370229, None, 82.3674588489968, None, 106.230371101031, 109.977854849022, None, 74.7940527280345, None]"
C=C(O)C#N,"[None, 103.641268967004, None, None, 113.224586415011, None, 86.5046256860027]"
CCOC(=O)[C@@H]1C=CCC1,"[90.0343638110084, None, 98.8276474279941, None, None, None, None, None, None, None, 101.453772593034, None, None, 96.0258197430055, None, None, 111.882972173027, 111.864774412002, 83.7919042790031, None, 95.3380698790297, None]"
C=COC(=O)C(CC)CC,"[None, 106.033333275029, 77.6912617809964, None, 93.4637004960179, 80.4102582779802, None, None, None, 113.149285335005, None, 111.45814858003, 88.3746025060256, None, None, None, None, None, None, None, None, None, None]"
C=C(CC)C1CC1,"[None, 95.0512982660047, 77.3216589800022, 105.297892726995, None, None, None, 109.270024697025, None, 85.3569117250112, None, 99.6339964930271, None, None, 93.9857879840196, None, None, None, None]"
CC(C)(C)CC(C)(C)OO,"[81.6897491290671, None, None, 80.3700977020459, 81.3119887110221, 81.9740107060628, None, 66.4293577580369, 42.8325093220447, 97.9215244320347, None, None, None, None, None, None, None, None, 95.5752682810372, None, None, None, None, None, None, None, None]"
CC(=O)N[C@@H]1CCCNC1,"[None, None, 98.203275973001, None, None, None, None, None, None, None, 96.8867620910076, None, None, 105.293500164006, None, 96.2686657259987, None, 98.395921236014, None, 88.7391852349968, None, None, 89.1445560490078, None]"
CC(=O)NC1CCNCC1,"[88.9682260199893, None, 99.1119090049898, 98.2710469450083, None, None, None, None, None, None, 98.1298574200081, None, None, 108.013124170024, 93.606145039015, None, None, None, None, 94.9747421680196, None, None, None, None]"
CCC[C@]1(C)C(=O)O[C@@H]1C,"[88.5716403319918, 87.3618029799788, None, None, None, None, None, None, None, None, 100.269663109992, None, None, 96.2303876769883, None, 97.0612095929952, None, 100.413362670986, None, None, None, 99.9439859389935, None, None]"
O=C(N(CO)CO)N1CC1,"[None, None, 97.0812898810159, 94.1527053779905, None, None, 87.6743024620102, None, None, None, 94.8009221749948, None, 107.155946876048, None, None, None, 104.952762777046, None, None, None]"
C/C=C/C(=O)OO,"[105.175528471983, None, None, None, 82.9736325430359, 50.6807643849908, 85.6330156850275, None, None, 108.22647723002, 112.603980014026, None]"
CC(C)(C)CN,"[87.83682729301, None, None, 78.5911096869896, 87.5839411660065, 100.258367948002, None, None, None, None, None, None, None, None, 91.335189967988, None, 97.6598531789998, None]"
CC(=O)ON=O,"[None, None, 66.1024255690062, 37.2432866589595, None, 97.1076452590207, None, None]"
COCCN(O)CCOC,"[None, 86.0503091699727, 82.5086483739971, 69.3849251480298, 64.7338284400016, None, None, None, None, 95.1793101020382, None, None, 95.3851330540179, None, 91.7443258360072, None, None, None, None, None, None, None, None, None]"
C[C@@H]1NC(=O)CN(C)C1=O,"[None, None, None, None, None, None, 95.4641991880323, None, None, None, 102.189213141032, None, None, None, 107.765258115043, 83.3997111540302, None, 93.1267281630483, None, None]"
CCOC(N(C)C)N(C)C,"[86.4343446780375, 84.5154221559956, 83.3382152720071, 80.1887476010401, None, None, None, None, None, 101.284345162998, None, None, 92.7037870970461, None, 92.0888282769935, None, None, None, None, None, None, None, None, None, None, None, None]"
N#C/C=C/N1CCOCC1,"[None, None, None, 104.366041861994, None, None, None, None, None, None, 106.574246033019, 105.392646586006, 91.5962337120244, None, 96.8723293840084, None, None, None, None, None]"
O=C1Cc2cncnc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 83.6707950420235, None, 106.278689294016, 107.409460512014, 110.270901551995]"
C1Cc2nnnn2C1,"[None, None, None, None, None, None, None, None, None, 96.5792826809992, None, 91.1914904070119, None, None, None]"
CCOC(=O)[C@@H]1CCCN1,"[90.3343131130002, None, 99.8931577100505, None, None, None, None, None, None, None, 101.47950046204, None, None, 96.2410553300328, None, None, 97.6052598960484, None, 96.0854330980333, None, 90.4535398230202, None, 94.1809432830263]"
C1=COC2(CC1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 111.842811597022, 109.303910183011, 99.703649991994, None, 83.0081455380201, None, None, None, 98.9023209990196, None, None, None]"
CC/C=C/CC/C=C/CO,"[75.4121490930435, 100.237032642003, None, 100.713939482011, 61.4186983929891, 100.971218172004, None, 97.9491348280363, 81.8296836360348, None, None, None, 83.0558362220423, None, 106.439331598038, 106.44246914303, 84.8800048850382, None, 84.8348242370452, None, 105.322993087039, 107.979866193037, 81.362189431038, None, 104.226734864024]"
C=CC(C)(C)C=O,"[None, 83.9807844880256, 65.7165075339818, None, 67.0072935470045, None, 108.749819736019, None, 106.703512887013, None, None, None, None, None, None, 88.2007825130007]"
CCOC(=O)C(C)(C)ON,"[None, None, 99.6961198839773, None, 85.1410486289855, 76.0139302239866, None, 46.2166653590256, 56.1934309499482, 101.480127970968, None, None, 96.1688917951079, None, None, None, None, None, None, None, 80.7723309709578, None]"
CNN1CCCCC1,"[64.4997675829862, None, None, None, None, None, None, None, 91.5253251950251, None, None, 79.2405815020084, 92.1371464700142, None, 98.6312371109193, None, 97.7866099970186, None, None, None, None, None]"
CC(C)NN(C)C,"[81.1965270549926, None, 63.1424656159887, 61.1582821580046, 62.2865433400096, None, None, None, None, 88.2923988270191, None, None, None, 78.5214561880049, 91.2059231140111, None, None, None, None, None]"
CN(C)NC1CCCCC1,"[62.262070489, None, 61.0490955919949, 63.8753961279931, None, None, None, None, None, None, 91.2366710550048, None, None, None, None, None, 78.7668122070275, 88.2421981070032, None, None, None, None, 97.5086235100071, None, None, None, None, None]"
C=NN1CCCCC1,"[None, None, None, None, None, None, None, None, 99.1577171620169, None, 89.759514868989, None, 98.0049831290023, None, 98.1436626180089, None, None, None, None, None]"
CN1CCC=C(C=O)C1,"[85.1404211199871, None, None, None, None, 100.285978343915, None, None, None, 92.0398825750101, None, None, 90.548293681995, None, 80.8884201360214, None, 109.019648606015, 90.1416678499872, 75.8256775239982, None]"
CNN1CCOCC1,"[65.8884449999757, 63.215256660019, None, None, None, None, None, None, 91.7217355120286, None, None, 79.5581010560272, 92.9573007330124, None, 95.5307151420427, None, None, None, None, None]"
C=NN1CCOCC1,"[None, 59.2123767489951, None, None, None, None, None, None, 99.5135147650103, None, 91.8051942090319, None, 95.1993903900231, None, None, None, None, None]"
CCC(=O)NCC(C)C,"[86.6276174500132, 87.5757835489736, None, 98.2177086800003, 97.7646471820027, 81.0057643190105, 88.4580612029576, None, 99.8065614680195, None, None, 91.9413636620092, None, 106.315084815995, None, None, 95.6681396130168, None, None, None, None, None, None]"
CCC(=O)N[C@H](C)CC,"[86.6577378820085, 86.8303028569652, None, 98.489420076992, None, None, None, 89.7890077920215, 99.8015413959965, None, None, 91.9739941299981, None, 106.522162786007, None, 100.469838481021, None, None, 97.4778755690133, None, 99.6296039300026, None, None]"
C=CCOc1ccccn1,"[None, None, 64.5374181230338, 104.918249782026, None, None, None, None, None, None, 109.878080918024, None, 107.245053154037, 81.4745135420398, None, 113.767381700014, 110.594696196034, 113.462412326034, 106.480747192041]"
OCCOC[C@@H]1CCCO1,"[97.5826695719985, 85.4560581470106, 87.6692823900229, 86.9614522379908, None, None, None, None, None, None, 106.451254269008, 94.0698741900213, None, 95.7628934720272, None, 95.0368655590054, None, None, 97.0618371020293, None, 96.6169332210112, None, 92.528084577026, None]"
CC(=O)C1=C(C)OCC1,"[None, None, 105.796134872986, None, 107.568220289006, None, None, None, None, 95.5752682810016, None, None, 87.1553525190363, None, None, 93.202656752035, None, None, None]"
C=CCCCNC,"[None, 99.2003877740518, 74.4194298550886, 80.8582997040618, 82.7213739250664, 81.8447438520681, 109.57311154408, None, 105.754091770092, 83.9814119970597, None, 97.5180361450903, None, 89.8774865610835, None, 92.2902586660914, 91.4299438270876, None, None]"
OCCOCc1ccco1,"[97.7502144749678, 86.2875075720159, 87.8857729949756, 70.5771922479802, 106.369050590002, None, None, None, None, None, 105.252712079002, 94.4055915049941, None, 96.7003919180145, None, 82.6410527729838, None, 118.450481366997, 118.912327991008, 117.861250415986]"
C1OC[C@@H]2N[C@H]12,"[None, None, None, None, None, None, None, 92.9183951750036, None, 92.9252977740218, None, None, 95.0782811530079, None]"
C[C@H](O)N(C)C(=O)O,"[None, None, None, 95.9298108660338, 101.412356999032, None, 110.002955208994, 101.719836409004, None, None, None, 110.821854454031, 94.6070218940206, None, None, 112.685556184034]"
CC[C@H](O)N1CCOCC1,"[89.7934003550461, None, None, None, None, None, None, None, None, None, 99.0152726190198, None, None, 97.0612095929952, None, None, 103.274803711002, 92.7270049300231, None, 95.2389234569947, None, None, None, None, None]"
O=C1C=C2CCCC=C2N1,"[None, None, None, None, None, None, None, None, None, None, None, 117.470939818008, 85.5646172040218, None, 97.771549781021, None, 75.7767318220147, None, 110.259606390024, 99.7187102079916]"
C=C(C)CC(=O)C=C(C)C,"[None, 99.8523696249752, 91.0634785710141, 68.8603276240345, None, 96.3477318599774, None, 96.5799101900333, None, 110.401423424022, None, 88.6199585250125, None, None, 81.9846783590359, None, None, 84.8486294350104, None, None, None, None, None]"
COC(=O)/C=C/C=O,"[94.1934934630302, None, None, 102.558815942026, None, 94.8611630389853, None, None, None, None, None, 106.434939035014, None]"
COC(=O)COC(C)=O,"[95.2326483670105, 103.090316065004, None, 91.3364449860026, 88.2798486470151, 102.634117022015, 97.0160289450023, None, 98.7146958080653, None, None, 91.6734173190436, None, 97.5368614150071, None, None]"
C=C[C@H](O)C(=O)OC,"[None, None, None, None, None, 102.240668879009, None, 111.340804396934, None, 109.680415583024, None, 110.584656052023, 98.9142436700609, None, None]"
CC1(C)NC(=O)OC1=O,"[72.7377057350185, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.386492025009]"
O=C1C=NCO1,"[None, None, None, None, None, None, 111.498309156, 76.1488446590026, None]"
C1C[C@@H]2NCC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, 91.0132778509981, None, 99.3880129650061, None, None, 93.1430433970071, None, None, None, None, None, None]"
C1OCN2COCC12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.0023525640212]"
C1NCC2CNCC12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6025005140119, None, None, None, None, None, None]"
OCC1(CO)COC=N1,"[None, 78.2258994491091, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.756842864132]"
CCNc1ccc(N)cc1,"[81.0239620800359, 69.9641159549942, 99.6948648659805, None, None, None, None, None, None, None, 100.595340281061, None, None, 89.2455849980381, None, 84.3786251940199, 111.29876129404, 111.269895880041, None, None, None, None]"
O=C1COCN1,"[None, None, None, None, None, None, None, None, None, None, 105.237024354006]"
CN1CC(=O)OC1=O,"[95.5545604840182, None, None, None, None, None, None, None, None, None, None, 82.0549593670368, None]"
CC(=O)CC[C@H](C)O,"[86.6113022160188, None, 85.0437847339814, 86.2944101710341, None, None, None, 96.3295340990234, None, None, 90.1391578140292, None, 97.8223780100353, None, None, 100.98502337004, None, None, 104.277563093039]"
CC(C)=CC(C)(C)CO,"[93.2315221659978, None, None, 94.6245921460476, 73.4819314089944, None, 70.2458674960319, 95.3393248970265, 87.3404676740326, None, None, None, None, None, 104.585670012045, None, None, None, None, None, None, 91.2140807310262, None, 103.36642002502]"
CC(=O)CCN(C)C(C)C,"[None, None, 82.9792801240573, 73.3708623159894, 77.1352888070447, 77.4910864100024, 76.5510779280215, 80.7811160970426, None, 95.0757711170499, None, None, 89.7331594910198, None, 91.1268569800324, None, 89.8517586920414, None, None, 91.5021073620481, None, None, None, None, None, None]"
COC(=O)N=C=O,"[94.5580761919658, 100.556434722981, None, 100.665621289026, None, None, None, None, None]"
C[C@H](CN(C)C)NN,"[None, None, 77.6743190380392, 77.4735161579755, None, None, 65.7491380020064, None, None, None, None, 90.9260541000043, None, 91.5159125600132, None, None, None, None, None, 77.3304441060156, 78.7153564690147, None]"
C[C@H](CCN(C)C)NN,"[None, None, 80.8708498840301, 79.7488637920093, 78.3137507089942, None, None, 68.6833700860175, 99.8373094090132, None, None, None, 97.6793059580042, None, 92.4032102860202, None, 93.5741420799888, None, None, None, None, None, 80.2056903439973, 81.3433641610142, None]"
C#C[C@](C)(O)CC#N,"[None, None, None, None, None, None, None, 131.861603715023, 102.236903825019, None, None, 106.855997574021, 94.6227096190167, None]"
C=C(C)C(C)(C)C(C)(C)C,"[None, 93.0595847000395, 87.1528424830426, 75.8878009150197, None, 62.4390280270169, 80.0776785079995, None, None, 109.067966799036, None, 87.4088661550383, None, None, None, None, None, None, None, None, 99.034725398042, None, None, None, None, None, None, None, None]"
Cc1cc(=O)cco1,"[107.206147595993, None, None, None, None, None, None, None, 90.8325552590264, None, None, 114.923253278056, 115.295993624042, 111.111763612012]"
N[C@H](CNO)C(=O)O,"[None, None, 71.7280437539638, 68.2924319790058, None, None, 111.254208155009, 105.003591006025, None, None, 95.5244400520229, None, 89.2788429750255, 71.4475472310299, None]"
C=C(C(C)(C)C)C(C)(C)C,"[None, 81.3421091429817, 76.0277354219874, None, None, None, None, None, None, 106.344577738992, None, 97.9165043600117, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C(=O)C(C)(C)C,"[78.831445634007, None, 79.1477101700289, None, 78.2403321560013, 76.4801694110222, None, None, None, None, None, 89.5474168270251, None, None, None, 99.324007047025, None, None, None, None, None, None, None, None]"
CCC[C@@H]1CCCC[C@@H]1O,"[88.5841905120315, 85.9957158870035, None, None, None, None, None, None, None, None, 99.2399208410233, None, None, 96.5215518530023, None, 95.9756190230252, None, None, 96.5485347400055, None, 97.3931618540132, None, 96.6934893190319, None, 97.8562634960211, None, None, 103.518904712028]"
Cc1cnc2ccccn12,"[113.395268863026, None, None, None, None, None, None, None, None, None, None, 87.0800514390124, None, None, 114.487762032014, 114.096196416004, 111.800140985022, 113.707140836023, 113.356990814015]"
C1CCN2CCOC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.8142203930202, None, 98.8176072840195, None, 91.2536137980334, None, 91.9300685000377, None, 95.748460765028, None, 95.4936921110292, None, None, 98.7812117620044, None]"
C1CO[C@@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, 98.9368339940038, None, 94.3848837080107, None, None, 97.6899736110129, None, 96.0716278999968, None, 89.5103937960116, None, None, None]"
CN(C=O)N=O,"[79.3817710270087, 77.6586313130075, None, 54.508569284993, None, 101.006986185021, None, None, None]"
C/C=C/CC1CCCC1,"[101.375961476981, None, 100.181811849999, 70.545816797988, None, None, None, None, None, 86.6433051750093, None, None, None, 106.546008128018, 83.8320648550087, None, 93.5126461980014, None, None, None, None, None, None, None, None]"
C/C=C/CC1CCCCC1,"[101.374706458984, None, 100.009246874971, 73.4455358869792, None, None, None, None, None, None, 86.6182048150013, None, None, 106.424271382005, 106.445606687987, 84.364192486985, None, 95.9894242209903, None, None, None, None, 97.4998383839936, None, None, None, None, None]"
C/C=C(/C)C1CC1,"[99.6183087679954, None, 96.6156782029787, 104.895031948978, None, None, None, 85.2182322360046, None, None, 105.275929912015, 86.7098211290197, None, None, 93.0790374790261, None, None, None, None]"
COC(C#N)OC,"[None, 75.2414666450107, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@H](CO)OC,"[85.8350735830167, None, None, None, 96.7901257050019, None, 83.7774715720039, 95.4485114630362, None, None, 92.6058956930435, None, None, 94.1288600360151, None, 106.697865306027, 94.807824774013, None, None]"
CC(=O)O[C@H](C)CC(=O)O,"[93.1267281630127, None, 102.15783769104, None, None, None, 93.7504721090073, None, 109.905691314026, 97.1490608530588, None, None, None, 102.302792270031, None, None, 92.5054942530116, None, 112.214924434045]"
C=CCNc1ccccn1,"[None, None, 66.539171833045, 103.694607232012, None, None, None, None, None, None, 109.800269802042, None, 107.435815890019, 75.9229414190379, None, 93.6726609930254, 111.719192324013, 110.070098672038, 113.496925321019, 105.498068098025]"
C[C@H](O)CCN(C)C,"[None, None, None, 84.7457179590205, 82.1948938740045, 79.9559417620215, None, 101.308818014008, None, None, None, 108.106623011002, 98.4630646990229, None, 91.6012537840118, None, 93.491938401018, None, None, None, None, None]"
CC(C)C[C@H](C)C(=O)O,"[87.3379576379676, None, 86.7142136920086, None, None, None, None, 110.680037419997, None, None, None, 95.2257457679923, None, None, None, 98.387763618999, None, None, 100.848853916992, None, None, 112.368036630015]"
CCOC(=O)C[C@H](C)CC,"[90.0638567340053, 93.5007235269601, 100.437835521995, None, 93.1750463559977, None, None, None, 89.0610973519688, 101.457537646989, None, None, 96.0766479720198, None, 91.9237934100178, None, None, 100.046897415019, None, None, 97.0367367420213, None, 99.6590968529994, None, None]"
O=C1C=C(O)CC1,"[None, None, None, 118.650656737991, None, None, None, 116.714791473027, 88.1819572430126, 88.1405416490101, None, 93.2873704669994, None]"
C[C@H](O)COC(C)(C)C,"[None, None, None, 87.9736242550035, 85.3311838560405, 85.3136136040135, None, None, None, None, None, None, 106.240411245041, 94.6239646370135, None, 100.550787142031, None, None, None, None, None, None, None, None]"
C[C@H](O)CC[C@H](N)C(=O)O,"[None, None, None, 91.8171168799662, None, None, None, None, 112.624687811009, 99.519162345996, None, None, None, 109.28194736796, 97.7746873259774, None, 95.1793101019668, None, None, 100.757237603009, None, None]"
COC(=N)c1ccccc1,"[None, 97.9309370670109, None, 113.107869741002, None, None, None, None, None, None, 99.1344993290398, None, None, 97.6454204720184, 110.176775202019, 111.334529307021, 111.315076528034, None, None]"
C=COC(=O)CCCC,"[None, 106.381600770041, 78.8590560300086, None, 95.147307143012, 84.9684836539931, 87.9817818719829, None, 113.196976019027, None, 111.468816233038, 91.6840849720167, None, 98.0426336690143, None, 97.1070177500223, None, 99.6120336780112, None, None]"
CC(C)(N=C=O)N=C=O,"[77.8889271159967, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#C[C@@H]1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 98.6626125610184, None, 97.4835231499991, None, 98.1932358290264, None, 99.1275967300216, None, None, 111.913720114021]"
COCC(C)=O,"[83.5992590159901, 78.0031337539938, 78.8088553099927, 84.3139917670404, None, 95.2270007860248, None, None, 81.5931127430257, None, 93.5371190490109, None, None]"
CCCCCC(CC)CC,"[89.2267597279786, 87.4910698340091, 86.9551771480066, 86.1362779030053, 84.8448643809842, 84.6296287939926, None, None, None, 100.144161310023, None, None, 97.0787798450222, None, 97.3128407020376, None, 95.7911313770273, None, 95.596603587019, None, 94.5988642770412, None, None, None, None, None, None, None, None, None, None]"
C=C(CC)C(N)=O,"[None, None, 77.6818491459845, 95.4460014270069, None, None, 108.383354480017, None, 85.4824135250154, None, 100.455405774022, None, None, 111.166356895017, None]"
C=C(C)C(=O)ON=C(C)C,"[None, 102.802289434054, None, None, None, 55.5125836850263, None, 97.2350295859844, None, 109.896278679049, None, 88.45366864004, None, None, 89.6352680870173, None, None, None, None, None]"
C=CON=C(C)C,"[None, None, 33.668995394995, None, 99.2028978099741, None, 113.387738755009, None, 109.351600867033, 88.2528657600119, None, None, None, None, None]"
CCN(CC)COC,"[82.7722021539737, 79.0240908969843, None, None, 79.0686440359788, 81.9382426930104, 84.2211204350252, 99.4218984510276, None, None, 89.1062779999974, None, None, None, None, None, None, 94.0435188120165, None, None, None, None]"
CC(=O)N(C)CC(=O)O,"[88.8188788780453, None, 92.4138779390289, None, 86.4556799840193, 86.0917247639395, None, 111.910582569029, 97.6818159940335, None, None, 93.3582789840344, None, None, 83.9782744520319, None, None]"
C#CCNC,"[None, 115.036204898002, 70.8796515860013, 83.1286272660012, 131.645113109999, 78.396581897017, None, 94.4551647159938, 91.7211080030124, None, None]"
C#CC(=O)C(C)(C)C,"[None, 113.582894054016, None, None, 75.2100911949829, None, None, 131.102945334012, 101.510248403034, None, None, None, None, None, None, None, None]"
COC(=O)C[C@H](C)CC=O,"[94.0133983800212, 100.109648315003, None, 94.5806665160158, None, None, None, 84.3259144380103, None, 98.2139436260098, None, None, 93.1254731450158, None, None, 100.36755451403, None, None, 88.3419720380366, None, 87.5067575590052]"
C=CC[C@](C)(O)C=C,"[None, 102.951636576033, None, None, None, None, None, 109.622057246028, None, 105.961169740033, 87.0568336060353, None, 101.874831132005, None, None, 106.652057149036, 106.906198294037, 109.822232617022, None]"
C=C(C)CC/C=C/CO,"[None, 99.2443134040122, 97.6504405440057, 63.2560447449873, 100.469838480986, None, 98.4272966860062, 82.1503407349743, 110.233878521017, None, 89.1671463730221, None, None, 87.1082893440124, None, 84.3905478649898, None, 106.542870582991, 107.556925126999, 81.3703470480174, None, 104.346589083007]"
C=C[C@H](O)[C@H](C=C)CC,"[None, None, None, None, None, None, None, 89.9753779650147, 111.492034066015, None, 106.027685694007, None, 105.702008523009, None, 106.24856886202, 110.379460609006, None, 98.0846767720151, None, 100.140396255997, None, None]"
ON1CCCC1,"[60.464257204009, None, None, None, None, None, None, 93.4053421590226, None, 96.364674603006, None, None, None, None, None]"
CON1CCCCC1,"[53.3639928690649, None, None, None, None, None, None, None, 95.3236371720661, None, None, 93.6105376020396, None, 98.6544549440747, None, 97.8487333880401, None, None, None, None, None]"
CON1C(=O)C(C)(C)C1=O,"[64.6321719820443, 62.5350369039886, None, None, None, None, None, None, None, None, 99.404955707999, None, None, 101.441222413066, None, None, None, None, None]"
CON1C(=O)CCC1=O,"[67.3455208980066, 74.3579339729942, None, None, None, None, None, None, None, 99.6289764210041, None, None, 93.9719827860544, None, None, None]"
CCC(CC)(CO)C(=O)O,"[None, 78.7536345179894, None, None, 75.8746232260173, 94.8216299720138, 91.91500828404, None, 110.714550415017, None, None, None, None, None, None, None, None, None, None, 93.1706537930088, None, 105.359388609018, None]"
CON1CCCC1,"[None, 51.1281783020026, None, None, None, None, None, 95.0638484460443, None, None, 93.1719088110413, None, 96.3050612480495, None, None, None, None, None]"
c1coc(-c2ccco2)c1,"[None, None, None, 133.161174853988, None, None, None, None, None, None, None, 118.42475349799, 118.217675528014, 119.133838668019, None, None, None]"
NN1CCCCCC1,"[60.0199808320249, None, None, None, None, None, None, None, 73.187629688024, None, 85.0550798960242, None, 95.0425131400269, None, 96.7179621700058, None, None, None, None, None, None, None]"
CN(C)C#CN(C)C,"[None, None, 92.4647061680433, None, None, None, None, 91.9595614230345, None, None, None, None, None, None, None, None, None, None, None]"
CCC/C=C/OCC,"[89.5179239040282, 73.8120011429814, 104.471463374013, None, 100.784220490048, 63.9067715779852, None, 99.9408483940371, None, None, 97.2965254680432, None, 84.5769180380186, None, 107.570102816037, 108.10976055603, 95.8915328170235, None, 101.443104940025, None, None]"
Cc1nccnc1C,"[None, None, None, None, None, None, None, None, 90.7923946830564, None, None, 106.975851793039, None, None, None, None]"
CCCC/C=C/C=C/C=O,"[89.130750851007, 88.1361490859856, 67.5990345340086, 101.596844644994, None, 117.524278083016, None, 99.6415266010081, None, 100.207539719042, None, None, 96.9620631710315, None, 97.6918561380438, None, 76.2737189500441, None, 106.722965666, 108.893519297048, 107.823616452039, 111.948860618039, None]"
CCCCCC[C@H](C)CC,"[89.2060519309952, 87.4458891859805, 87.634769395003, None, 86.6445601929705, None, None, None, 88.2302754359619, 100.070115247996, None, None, 97.026696598011, None, 97.277072689021, None, 97.2155768069979, None, 95.5934660419913, None, 96.2429378569923, None, None, 98.9405990479943, None, None, 96.1149260209945, None, None, None, None]"
c1cc2c(cn1)CCN2,"[None, None, None, None, None, None, None, None, None, None, 105.502460661049, 113.225841433025, 105.848218120032, 84.9502858930391, None, None, None, 89.5223164670171]"
C=C(C=O)CCC(=O)OC,"[None, 96.3056887570122, None, None, 75.2031885960003, 94.9816447670022, None, 101.825257920988, 92.9453780620068, 111.75872539102, None, 90.3989465400154, 88.5170470490226, None, 93.0972352400158, None, 98.2509666570233, None, None]"
O=C(O)[C@@H]1CN1,"[None, 112.246927393, None, None, None, None, 110.729610631014, None, 103.336927102024, None, 97.8048077580083]"
CCC1=NNCC1,"[None, None, None, None, None, None, None, 100.139768747034, None, None, None, None, 85.474255908036, 88.3959378120431, None, 80.180589984025, None]"
CC/C(C)=N\N=C(/C)CC,"[78.3005730200275, 94.0253210509911, 96.5133942359872, None, 55.568431986028, None, None, 93.945627408014, 76.458206596042, 99.8235042110481, None, None, 88.6318811960181, None, None, None, None, 88.6896120240507, None, None, 83.7881392250483, None, 100.162986580047, None, None]"
CCCCCCC#CCO,"[89.16400882803, 87.4935798699671, 88.0231974659854, 89.7507297429755, None, 124.802127464976, None, 119.44822067701, None, 100.102118207022, None, None, 97.0630921200262, None, 97.2638950000186, None, None, None, 97.3668064760084, None, 87.8707127790137, None, None, None, 103.73414029902]"
COC1=CC(=O)C(C)(C)C1,"[None, 109.172133293023, None, None, None, None, 79.6095567940043, None, None, None, 98.7586214380614, None, None, 121.038328483062, None, None, None, None, None, None, 88.8188788780453, None]"
CC[C@H](C=O)OC(C)=O,"[90.6813255900158, None, None, None, None, 101.022046400947, 96.4029526519807, None, 100.643658474011, None, None, 98.6023716969922, None, None, 90.2000261870182, 97.5469015590174, None, None]"
CC(C)C#C[C@H](O)C(C)C,"[77.4302180370134, None, 122.054893063028, None, None, None, None, 89.6609959560237, None, None, None, None, 84.7181075630189, None, None, None, None, 104.659716074037, None, None, None, None, None, None, None]"
CC(C)C#CC(=O)C(C)C,"[75.530120785031, None, 123.200096988026, None, 115.258970593029, None, None, 78.9525548710222, None, None, None, None, 81.9871883950295, None, None, None, 84.3830177570088, None, None, None, None, None, None]"
Cc1ccc(N)c(C#N)c1,"[None, None, None, None, 110.462291797011, None, None, None, None, None, None, None, None, 110.72333554103, 112.209904362022, 96.0615877560221, None, 112.371801684041]"
O=C1C=CCC(=O)O1,"[None, None, None, None, None, None, None, None, 114.607616250997, 109.537971039991, 79.4802899400096, None]"
CN(C)C/C=N\O,"[83.3262926009659, None, 66.0202218899997, 91.5679958069887, None, 62.6555186319697, 92.0875732589967, None, None, None, None, None, 75.1329075879994, None, 104.37294446094, 81.3389715979896]"
CCC(C)(C)CCC=O,"[88.3256568040065, 83.7435860859824, 86.2027938570157, None, 84.1608795710346, 81.2787307340347, 83.2572666110332, None, None, None, None, 96.4117377780299, None, None, None, None, None, None, None, 97.1867113930351, None, 87.3781182140446, None, 88.988933817044]"
CC[C@]1(C)CCCOC1,"[88.1606219369951, None, None, None, None, None, None, None, None, 98.9726020070205, None, None, 96.4412307010267, None, 99.4965720220174, None, None, 97.0505419400222, None, 97.8895214730085, None, 94.5348583590244, None, 95.2282558040216, None]"
CCCCC[C@H](O)CCC,"[89.1903642059992, 87.3975709929598, 86.4249320429899, 88.1104212169435, None, None, None, 87.9704867099758, 87.8870280130081, 100.030582180989, None, None, 96.770045417017, None, 97.1396482180112, None, 95.7428131840066, None, 97.3498637330155, None, None, 103.443603632004, 97.459677807988, None, 95.6662570859858, None, None, None, None]"
CCOC(=O)c1ccn[nH]1,"[None, 96.9852810039729, 102.734518461975, None, 114.693584983994, None, None, None, None, None, 101.661478072045, None, None, 96.0659803190467, None, 119.841041311017, 116.074732293038, 114.679152277066]"
CC1(C)CCCOC1,"[87.8192570410009, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7546070380281, None, 97.9014441439427, None, 94.4695974230465, None, 95.3230096630321, None]"
C=CC1OCCCO1,"[None, None, None, None, None, None, None, None, 109.736263884025, None, 109.138875316035, 80.9775264140105, None, None, 99.7325154060281, None, None, None]"
C#CCOCCCO,"[None, 120.200603968037, 72.4390114510236, 87.2620290490166, 88.8734721610145, 87.8506324910287, 97.1132928400064, 131.955730065035, 83.7103281090307, None, 94.571881390038, None, 99.4419787390482, None, 92.1747970100619, None, 106.046510964031]"
COC(=O)CON,"[93.2208545130247, 100.058192577026, None, None, 49.7087529440193, 56.1752331890655, None, None, None, 85.3506366350627, None, 83.0501886410566, None]"
CC(C)(C)c1ccccn1,"[74.9804229010277, None, None, 93.2685451970113, None, None, None, None, None, None, 99.9264156870379, None, None, None, None, None, None, None, None, 109.535461004033, 110.11967188302, 111.772530589021, 104.503466333039]"
CCCOC(=O)[C@@H]1CN1,"[90.5144081960449, 88.5659927510061, 95.3920356530005, 105.068224433004, None, None, None, None, None, 100.264015529042, None, None, 98.0012180750118, None, 96.4826462950292, None, None, 103.660094237028, None, 96.6376410180302]"
CCOC(=O)[C@@H]1CN1,"[90.4516572959893, 95.3041843929726, 104.246815151974, None, None, None, None, None, 101.569861758026, None, None, 96.2103073890034, None, None, 103.640013949007, None, 96.6420335810191]"
COC(=O)[C@@H]1CN1,"[94.128232526981, 104.219832265006, None, None, None, None, None, 98.4454944470316, None, None, None, 105.559563980012, None, 96.6658789230303]"
NC(=O)[C@@H]1CN1,"[105.413354383025, None, None, None, None, None, 113.788717006031, None, None, 105.017396204026, None, 95.5614630830364]"
COC(=O)c1cnn(C)c1,"[94.0535589559555, 101.347723571981, None, None, None, None, None, 101.522798582931, None, None, None, None, None, 116.354601306973, 94.0918370049659, None, None, 119.127563577964]"
Cn1cc(C(=O)O)cn1,"[101.808942687029, None, None, None, None, 111.842184088023, None, None, None, 94.1219574370325, None, None, 119.032809719024, 113.122302448037, 116.900534137022]"
C/C=C(/C)C(=O)OC,"[100.459798337011, None, 101.080404738014, 101.928796906012, None, 97.4697179519983, 91.0641060799768, 83.8333198730055, None, None, None, 88.4348433700162, None, None, 97.7295066780201, None, None]"
C/C=C(/C)C(N)=O,"[98.1693904870153, None, 98.3714483850045, 94.5166605980347, 97.1578459790366, None, 84.8536495070334, None, None, 104.784590365043, 87.1923755500142, None, None, 111.362139703022, None]"
CCOC(=O)CCCN,"[89.9339623710479, 95.0701235359928, 100.894034565056, None, 94.4470070989966, 86.3044503150088, 82.4346023120413, 87.7985492440532, 101.406709418046, None, None, 95.9994643650363, None, 93.21081436905, None, 97.4672079159333, None, 89.556829462037, None, 97.9579199540498, None]"
C[C@H](N)CC(N)=O,"[None, None, None, 87.8638101799954, 101.260499821023, None, 100.683191541018, None, None, None, 97.3310384630274, None, None, None, 113.009978337035, None]"
Cc1[nH]c(=O)oc1C,"[109.692338253993, None, None, None, None, None, 114.59004599897, None, 85.9160222439907, None, None, None, 85.2370575059928, None, None]"
CC(C)(C)/N=N/C(C)(C)O,"[72.9805517180118, None, None, 52.7885671159839, None, None, 63.3589562210485, None, None, 101.68155836003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)NCc1ccco1,"[99.9559086100348, None, 96.5535548119928, None, 103.874074805987, None, None, None, None, None, 108.066462435032, None, 102.595211464006, None, None, 118.617398761039, 118.432283606007, 118.001812432024]"
O=C1CCOCO1,"[None, None, None, None, None, None, None, 92.0235673410156, None, 94.2330265300374, None, 94.5976092590087, None]"
C=C(C)C#CC(=O)O,"[None, None, 136.297464835988, None, 121.330120168003, None, None, 111.378454937017, None, 89.3472414560311, None, None, 112.199236709013]"
CCCCCON,"[89.4338376979908, 87.4000810289891, 88.5459124630211, None, 57.4679017290121, 56.075459258032, 100.143533801025, None, None, 97.1791812850184, None, 97.1314906010318, None, 98.0018455840459, None, 94.2719320880462, None, 82.1974039100338, None]"
CN(C)CC(O)CN(C)C,"[None, None, None, 75.2502517710599, 97.1227054750183, None, None, None, None, None, None, None, None, None, None, None, None, 89.348496474028, 103.12859411405, None, None, None, None, None, None, None, None]"
C#C[C@H](C)O[C@H](C)OCC,"[None, None, None, None, None, None, None, 86.5516888609553, 88.3156166599605, 131.31567088501, None, None, None, None, None, 102.42390150701, None, None, 94.3861387260076, None, 101.236026970013, None, None]"
CC[C@H](C)C[C@H](C)NC,"[88.8910424130415, None, None, None, None, None, None, 82.3749889570135, 99.1909751390399, None, None, 96.6213257840357, None, None, 99.2593736200456, None, None, 95.8130941920432, None, None, 100.041877343032, None, None, 93.1148054920428, 90.2232440200309, None, None]"
C[C@H](O)CCC[C@H](C)O,"[None, None, None, 88.6256061059982, None, None, None, None, 100.824381066018, None, None, None, 103.912980364032, 94.8868909080274, None, 93.8075754280058, None, None, None, None, None, None, None, None]"
CCC[C@](C)(CC)CO,"[None, 86.5585914599735, None, None, None, 88.3746025059542, None, 95.3568951489822, 100.095215608004, None, None, 96.5598299020127, None, 95.3901531260052, None, 98.6964980470042, None, None, 95.2546111819907, None, 99.3020442320092, None, None, 94.1658830669929, None, 103.517022184997]"
CC(=O)OCCC[C@@H]1CO1,"[94.9352091010481, None, 100.639265910986, 94.3189952630344, 88.902337575013, 87.5682534410282, None, None, None, None, 97.2871128330313, None, None, 96.0942182240468, None, 98.9895447500134, None, 96.0728829180293, None, None, 103.009994913029, None]"
Cc1ccc(C=O)cc1C,"[103.726610191039, None, None, None, 99.8900201650228, None, None, None, 103.752965569043, None, 89.0077590870322, None, None, 111.204007434994, 111.882344664029, 90.0117734870298, 111.562315074016, 90.3136053160525, None, None]"
O=C(O)[C@@H]1OC12CCCC2,"[None, 110.441584000028, None, None, None, None, None, None, None, None, None, 112.410707242015, None, None, None, None, None, None, None, None, None]"
O=CC(=O)CCC(=O)O,"[None, 74.4432751969927, None, None, 79.4213040939802, 95.6712771579732, None, 113.161208005975, 87.989939488998, 90.0400113919942, None, 94.9797622400069, None, 112.968562742962]"
CC(=O)CC(N)=O,"[86.9087414819099, None, None, 82.4565651269859, 103.988908952983, None, 94.7582515629955, None, None, 90.1491979580039, None, 115.385727410994, None]"
CC(C)[C@H](O)CC(=O)O,"[None, None, None, None, None, 97.251972329013, None, 114.526040081024, None, None, None, 99.4087207620252, None, None, None, None, 107.924017892035, 95.6210764380286, None, 112.206139308032]"
C1COCOCO1,"[None, None, None, None, None, None, None, 94.7199735140208, None, None, None, 96.8942921990243, None, None, None]"
OCc1ccc(/C=N/O)o1,"[77.1371713339329, 106.923141036994, None, None, None, 121.830244840953, None, 64.5142002899854, None, None, 103.56220283299, 77.3775072809682, None, 118.519507356965, 119.007709359016, 105.811195089019, 90.0638567339697]"
CC[C@H](C#N)NC(C)=O,"[92.5098868160006, None, None, None, None, 98.4523970459785, 91.2460836899811, None, 100.084547954995, None, None, 98.9694644619928, None, None, 109.209783832999, 97.4308123939895, None, None]"
COCCOCN(C)C=O,"[84.9358531860042, 84.9672286359963, 82.8205203469944, 86.7179787459991, 81.7280271780418, 97.2682875630431, None, 97.3140957199988, None, 95.523185034026, None, None, 94.4225342480227, None, 96.0967282601475, None, None, None, 93.6557182500325, None, None, 93.1499459960254]"
C=C(C)CN(C)C,"[None, 100.901564673001, 89.8078330620453, 68.5829686460213, 80.4999920650033, None, 110.463546815044, None, 88.8075837159668, None, None, 83.2905245880205, None, 91.5893311129705, None, None, None, None, None]"
C=C[C@@H]1C[C@H](C)OC1=O,"[None, None, None, None, None, None, None, None, None, 109.101852285022, None, 107.089430922038, None, 98.1574678160454, None, None, 101.870438569016, None, None]"
CC=C=O,"[None, None, None, 89.4394852790122, None, None, None]"
O=C(O)/C=C/C(=O)C(=O)O,"[None, None, 104.008361732005, None, None, None, None, None, None, 114.836029526991, None, None, None]"
O=C1C=CCC(=O)N1,"[None, None, None, None, None, None, None, None, 114.370417849025, 108.899794387033, 79.3353353610189, None, 119.911949828016]"
O=C(CO)C1CCCCC1,"[None, 81.9269475310389, 91.7562485070128, 85.3293013290096, None, None, None, None, None, None, 77.8657092830197, None, 104.818475851028, 85.4805309980201, None, None, None, None, 97.6579706520224, None, None, None, None, None]"
N=C(N=C(N)N)N=C(N)N,"[None, 98.6946155199733, None, 104.201634504016, None, None, None, None, None, 105.904066421034, 106.237901209012, None, None, None, None, None, None, None]"
O=C1CC(=O)C(=O)O1,"[None, None, None, None, None, None, None, None, 91.6571020850134, None]"
CC[C@H](N)[C@H](CC)ON,"[88.9537933129901, None, None, None, None, 89.303315826035, None, 55.9712927640096, 99.8755874580236, None, None, 96.3339266620123, None, None, 100.17365423302, None, None, 96.83154129904, None, 100.102745716021, None, None, 81.8961995900096, None]"
C=C(CO)c1ccccc1,"[None, 88.9675985110265, 82.3266707639928, 112.432670056995, None, None, None, None, None, None, 110.267136498005, None, 79.2531316820124, None, 103.832031703022, 109.783954568012, 110.896528025021, 111.256090682005, None, None]"
CCN(CC)C(C)C,"[79.077429162028, 75.1937759609884, None, None, 73.8904397679974, 81.3496392509984, None, 99.2612561470408, None, None, 88.7536179420317, None, None, None, None, None, None, 92.0580803360355, None, None, None, None, None, None]"
C=C(O)Cc1ccccc1,"[None, 110.250193754905, None, 90.4133792470146, None, None, None, None, None, None, 113.422879259027, None, 83.3457453800238, 82.5255911170256, None, 110.944218709007, 111.121176247024, 111.407947860049, None, None]"
O=C1C=CC=C[C@@H]1O,"[None, None, None, None, None, None, None, None, 112.526796407007, 108.897284351003, 111.201497399, 111.120548738026, None, 108.629965517]"
CC(=O)c1cc[nH]c1C,"[84.6973997659998, None, 107.738275228005, None, None, None, None, 111.931290366012, None, 95.5576980290102, None, None, 117.241899033016, 118.358865053014, None, 86.940116932009, None, None]"
OC1CC2=C(CCCC2)C1,"[94.4470070989966, None, None, None, None, None, None, None, None, None, None, 103.953768449, 92.9918137279966, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=CCN(C)CC1,"[76.661519512028, 99.1533245989923, None, None, None, 80.9938416480049, None, None, None, 99.8787250030513, None, None, 85.3914247200311, None, 109.760736735035, 75.9166663290181, None, 91.461319277044, None, None, 90.986922473029, None, 86.0609768230171, None]"
Cc1cccc2c1CCO2,"[103.525179802012, None, None, None, None, None, None, None, None, None, None, 89.8956843220019, None, None, 111.84720416001, 110.861387521002, 113.662587697028, 84.5675054030067, None, 92.8612918560051, None]"
C=COCCOC(C)=O,"[None, 102.461552047058, 67.6504902720214, 88.0784182580243, 94.0717567170166, 100.816850958001, 96.1971297000366, None, 115.762232811042, None, 108.70714912402, 96.455663408026, None, 99.590070863031, None, 97.3272734090369, None, None]"
COC(=O)CCCC=O,"[95.5200474889983, 101.515268474986, None, 95.0387480860007, 86.2730748650166, 83.2334212689863, 85.3619317969628, None, 98.2126886079773, None, None, 92.4766288390489, None, 98.2371614590225, None, 89.0108966320242, None, 88.9343405340035]"
C=C1CCN2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.669120421016, None, 83.8772455030373, None, 89.6892338610237, None, 89.9201571730114, None, 96.1532040700405, None, 96.1281037100326, None, None]"
CCC[C@H](C)O,"[88.1235989059816, 88.3444820739946, None, None, None, 100.071370266029, None, None, 95.9203982310219, None, 97.7596271100154, None, None, 100.782965472016, None, None, 103.727237700037]"
O=C1CCC2CC1C2,"[None, None, None, None, None, None, None, None, None, 87.9478963860328, None, 96.1946196640073, None, 102.568228577003, None, None, 105.631727515008, None, None]"
CCCCC/C=N/O,"[89.2248772009834, 87.8437298919748, 88.4298232979932, 74.3378536849736, 99.939593375969, None, 62.6210056369855, 100.174909251017, None, None, 97.0310891610356, None, 97.5205461810126, None, 97.6698933230279, None, 83.7379385049967, None, 103.300531580008, 82.4515450549986]"
O=C/C1=C/CCCCCC1,"[None, 97.9717251520149, None, None, None, None, None, None, None, None, 89.9345898800107, 111.945095564013, 83.4875624140224, None, 100.028699654029, None, 100.501841440012, None, 101.46318522801, None, 96.1494390160144, None, 89.7620249050183, None]"
CC1(C)C[C@H](C#N)C(=O)O1,"[88.0068822319909, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.3026717410433, None, None]"
C1C[C@@H]2OCCN2C1,"[None, None, None, None, None, None, None, None, None, 95.9818941130093, None, 99.2330182420051, None, None, 92.1271063260039, None, 91.3615453460106, None, 90.5489211910291, None]"
C=CC(OC)OC,"[None, 96.0766479720198, 73.2986987809933, None, None, None, 109.44572721701, None, 109.155818059028, 80.8695948659976, None, None, None, None, None, None]"
CC1(O)CC(=O)OC(=O)C1,"[88.1737996259618, 96.884252055014, None, None, None, None, None, None, None, None, 101.50334580398, None, None, 106.679667544966, None, None, None, None]"
N#CC(=O)C1CC1,"[None, None, None, None, None, None, None, 109.607624539029, None, None, None, None]"
N#CC(=O)c1ccco1,"[None, None, None, None, None, None, None, None, None, 119.720559583036, 119.245535270058, 118.34694238208]"
O=C1C=C[C@H](C(=O)O)O1,"[None, None, None, None, None, None, 110.626699154989, None, None, 118.474954218006, 116.296870479012, None, 113.343185616014]"
C1CCN2COCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7627646550075, None, 98.8885158010188, None, 90.9850399460338, None, 90.7277612560056, None, 94.8567704760321, None, 99.2229780980304, None, None, 98.8596503870203, None]"
O=C1C=C2OC(=O)C=C2O1,"[None, None, None, None, None, None, None, None, None, None, None, 121.124924725021, None]"
OCC#CC1(O)CCCC1,"[82.0894723619853, 119.377939669009, None, 117.362380760997, 81.1620140599727, None, None, None, None, None, 103.230250572008, 81.4651009069922, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CC[C@H](C)[C@@H]1O,"[86.8485006180263, None, None, None, None, None, None, None, None, None, None, None, None, 94.8172374090249, None, None, None, None, 95.3581501670503, None, 95.3305397710487, None, None, 99.083043591027, None, None, None, 102.516772839025]"
CCC(=O)NC(=O)CC,"[86.7568843040079, 86.8020649520008, None, 103.601735899997, None, None, None, None, 100.545139561045, None, None, 91.5479155190394, None, 113.465549871027, None, None, None, None, None]"
O=C1C[C@@H]2CCCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 95.3537576040258, None, None, 96.9269226670132, None, 98.5484059230214, None, 98.2541042020154, None, 97.8945415450315, None, None]"
O=C1CC2CCC(CC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 91.8710826540082, None, 97.6542055980319, None, None, None, None, 97.2344020770217, None, None, None, None]"
O=C1C[C@@H]2CCC[C@H](C2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 93.5415116119999, None, None, 97.2180868429915, None, 92.5236920140014, None, 93.5069986170156, None, None, 98.3858810920037, None]"
O=C1C=C2CCCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 117.41383649901, 87.5450356080155, None, 98.1348774920311, None, 97.6328702920144, None, 99.4124858160157, None, None]"
O=C1C=CCCN1,"[None, None, None, None, None, None, None, 113.304907567004, 107.914605256987, 81.8579215409992, None, None, None, 107.474721448028]"
Cc1cc(O)cc(=O)n1C,"[None, None, None, None, None, None, None, None, None, None, 88.6676492090348, None, None, None, None, None, 93.1198255640301, None, None]"
C/C=N/c1ccccc1,"[92.0649829350181, None, 91.02269048601, None, None, None, None, None, None, 88.3281668400001, None, None, 96.082923062004, 111.130588882001, 110.705765289003, None, None, None]"
C[C@@H]1CC=CC(=O)N1,"[None, None, None, None, None, None, None, None, 100.380732203032, None, None, None, 81.709201908018, None, 107.770905696029, 112.467183052015, 106.388503369024]"
C=Cc1ccc(O)c(O)c1,"[None, 115.52064184601, None, None, None, None, None, 114.091803852979, None, None, 108.789980312025, None, 102.287104544999, 111.691581928011, 112.002198883011, 76.9332309090198, 79.1414350800091, 111.198359854008]"
O=C1CC[C@@H]2CCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 91.0182979230211, None, 95.8959253800124, None, None, 95.4736118230085, None, 95.837567043017, None, 96.3678121479981, None, None]"
O=C1CC[C@@H]2CC[C@H](C2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 90.6110445820149, None, 99.4175058880387, None, None, 101.155705818038, None, 99.3026717410433, None, None, 99.8184841390251, None]"
C1=CC2C=CC3C=CC1C23,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.624455041031]"
C=CN(CC)CC,"[None, 95.3970557249878, 70.4472978849871, 79.4658572329747, None, None, 110.375068046018, None, 104.472090883011, 88.8916699220042, None, 100.055682540997, None, None, None, None, None, None, None]"
NCCCC1CCCC1,"[86.5008606320122, 80.6474566799877, 88.0194324119949, 83.8916782100009, None, None, None, None, None, 98.2333964049963, None, 89.8799965970058, None, 97.0480319039928, None, 96.4807637679983, None, 92.6937469530001, None, None, None, None, None, None, None, None]"
O=CCCC1CCCC1,"[None, 84.0880885270044, 82.3084730030031, 84.3277969650056, None, None, None, None, None, 88.4379809150082, 88.1110487260133, None, 97.8506159149997, None, 93.2214820220231, None, None, None, None, None, None, None, None]"
O=C(O)C#CC1CCCC1,"[None, 106.833407250006, 123.39148723297, None, 123.562169680968, None, None, None, None, None, 111.703504599017, 83.9789019610304, None, None, None, None, None, None, None, None]"
O=C(O)[C@H](O)C1CCCC1,"[None, 113.628074701973, None, None, None, None, None, None, None, None, None, None, None, 96.1745393760223, None, None, None, None, None, None, None, None]"
Cc1cn2cccnc2n1,"[108.682676272974, None, None, None, None, None, None, None, None, None, None, 91.1387796510023, None, None, 119.487753744017, 112.004081410007, 115.189944603025, 105.441592288025]"
COC(=O)[C@H](N)CN,"[None, 102.381858403974, None, None, None, None, 89.0818051489879, 98.3827435470116, None, None, None, 101.651437927999, None, 90.8112199530089, None, 100.001089257992, None]"
CC(=O)C(=O)NO,"[None, None, 81.1507188979655, None, None, 79.8241648719975, 93.208304332985, None, None, 91.2561238339914, 80.8959502440024]"
CC(C)COCCC#N,"[89.1589887560427, None, 85.3544016890175, 88.3187542050239, 86.671543080045, 80.241458357014, None, None, None, None, None, 96.1299862370278, None, None, None, 94.9477592810164, None, 94.6302397270333, None, 93.1072753840261, None]"
N#CCCCCN,"[None, None, 84.8021937690206, 91.5937236760308, 83.3175074750237, 87.6962652770261, 92.9409854990179, None, 97.6592256700192, None, 98.9318139220165, None, 89.4834109090083, None, 101.062206977024, None]"
CNCCCCC#N,"[85.0613549860083, 83.8879131560104, 82.7332965960006, 91.4236687370678, 84.7727008460237, None, None, 91.9639539860235, None, None, 94.354135767017, 88.9864237810147, None, 98.9726020070205, None, 97.6046323870143, None, 93.078409969992, None]"
O=C1CCC(=O)N1O,"[None, None, None, None, None, None, 84.1803323499855, None, 94.4564197340085, None, None, None, 85.7422022510015]"
CCCOO,"[90.2527369429922, 86.9696098550059, 70.1435835290048, 43.8402887759972, 100.183066868032, None, None, 96.7713004350138, None, 95.139777035031, None, 82.7345516140331]"
C=CCOO,"[None, 97.1214504570215, 55.1950641310433, 42.9398133610235, 109.74442150104, None, 106.18832799803, 81.6872390930378, None, 83.0288533350391]"
C[C@@H]1C[C@@H]1CO,"[None, None, None, None, 92.8035610280082, None, 97.7320167140138, None, None, None, 107.976728648045, None, None, 92.0706305160395, None, 103.346339737036]"
COC(=O)C[C@H](C)N,"[93.9192720299735, 100.744687423005, None, 94.4482621169934, None, None, None, 98.2076685360256, None, None, 92.9698509130164, None, None, 100.811830886014, None, None, 100.095215608004, None]"
CCC(C(N)=O)C(N)=O,"[90.5639814070267, 81.377249647, 82.6554854800187, None, None, None, None, None, 100.188086940019, None, None, 97.406967052014, None, 88.5584626430251, None, None, None, None]"
CN[C@H](CN)C(C)C,"[82.8575433780079, None, None, 87.1183294880228, None, 86.909996499978, None, 90.9254265910416, None, None, 94.5599587190324, None, 90.6436750500395, None, 98.7931344330099, None, 94.4231617570211, None, None, None, None, None, None]"
CC[C@H](C)ON,"[90.4811502189862, None, None, None, 57.3844430320088, 100.122198495007, None, None, 97.9861578590142, None, None, None, None, None, 81.9413802380025, None]"
CCCCn1cncn1,"[90.081426985961, 89.9101170289654, 85.1115557059886, 99.9910491139817, None, None, None, None, None, 101.092327409019, None, None, 97.8518709329965, None, 99.364167622995, None, 92.8826271620226, None, 116.818957967014, 116.371544050002]"
C#CCO[C@@H]1C=CC=CO1,"[None, 120.014233795008, 72.2589163680146, None, None, None, None, None, None, None, 133.148624674019, 84.7225001260435, None, None, 112.543111641037, 109.998562646041, 114.623931485027, 109.86553073802]"
CC(=O)N(C)[C@H](C)C#N,"[87.7213656369627, None, 93.8031828650169, 93.2139519140065, None, None, None, None, 97.7351542590058, None, None, 92.1754245190246, None, None, None, 101.761879512005, None, None]"
CN[C@H](C)CN,"[82.4534275819938, None, None, None, 87.8305522030081, 90.2759547760049, None, None, 93.5559443189991, None, 100.353121806995, None, None, 91.4738694570124, None, 98.5509159590151, None]"
CC(C)=CCCC(C)(C)O,"[97.5412539780317, None, None, 97.5469015590174, 73.1336639140176, 83.9462714930414, 84.2794787720562, None, 96.2184650060184, 87.1603725910593, None, None, None, None, None, 106.219075939059, 80.5445452040692, None, 96.3220039910781, None, None, None, None, None, None, None, 104.025931984068]"
CC(C)=CCC=C(C)C,"[98.0583213939747, None, None, 83.5339980799765, None, None, None, None, 87.2814818280032, None, None, None, None, None, 106.682177580996, 72.246993697009, None, None, None, None, None, None, None, None]"
COC(C)(C)C(C)(C)OC,"[82.3894216640127, 82.1478306990163, 82.0599794389884, None, 76.4707567760103, None, None, None, None, 94.2982874660153, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)COC(=O)NO,"[88.9192803180058, None, None, None, 99.3233795380266, None, 82.6893709660402, None, None, None, None, 95.8181142640305, None, None, None, 97.2450697300304, None, 83.5634910030447, 77.4107652580269]"
CCOC(=O)N(C)C(C)=O,"[None, None, 98.515147946034, None, 101.917501744005, 99.7789510719822, None, 88.9707360560186, None, 101.642652801914, None, None, 96.557319865912, None, 96.098610787, None, None, 97.0279516160079, None, None]"
CC(C)OC(=O)CCCO,"[88.7586380140904, None, 94.6095319301213, 102.138384912053, None, 92.8713320001224, 86.4575625111216, 87.0078879041233, 96.1381438541142, None, None, None, 95.7327730401033, None, None, None, 91.1563499031006, None, 96.5146492541267, None, 90.2878774471175, None, 104.329018831123]"
COC(=O)NOC(=O)OC,"[95.3361873521415, None, None, 86.2937826621427, 65.5062920191202, 74.0466895091023, None, 105.429669617126, 95.4911820751782, 98.9374615031092, None, None, 95.7810912331596, 99.3986806181575, None, None]"
CCC[C@H](C(N)=O)C(C)C,"[88.7856209010223, 86.4977230869845, None, None, 100.282213290031, None, None, 86.5698866219806, None, 99.5461452330349, None, None, 96.5836752440238, None, 96.0917081880174, None, None, 111.936937947034, None, 93.6870937000247, None, None, None, None, None, None]"
C=CCC(C#N)(CC)CC,"[None, 99.5072396750261, 65.1875174469976, None, None, 78.486943192985, None, None, None, 109.315832854017, None, 105.222591647007, 85.8614289610215, None, None, None, None, None, None, None, None, None, None, None]"
CC1OCC(C)(CO)CO1,"[89.0529397350251, None, None, None, 90.6304973610372, 85.6016402350354, 95.3217546449996, None, None, None, 102.881983077031, None, None, 93.083430042015, None, None, 99.9784989340491, None, None, 92.9089825400274, None, 102.193605704021, None, None]"
Cn1cnccc1=O,"[93.8188705900486, None, None, None, None, None, None, None, 94.8837533630353, None, None, None, 107.577005415019, 115.377569794015]"
COc1ccncn1,"[85.7817353180087, 106.614406609024, None, None, None, None, None, None, None, None, None, 115.114016014038, 106.449999251047, 106.731750792013]"
C[C@H](CN)CN(C)C,"[None, None, 86.7480991779587, None, 78.9638500329937, 78.6199751010058, None, 99.585050791008, None, None, None, 90.49997548901, None, 97.9202694140378, None, 90.659990284034, None, 91.3960583410305, None, None, None, None, None]"
CCN(CC)CC(C)(C)N,"[81.3728570839754, 75.4309743628889, None, None, 78.311868181999, 72.8243019770139, 79.5342557139804, None, 86.2900176080095, 99.3152219210116, None, None, 92.1415390330031, None, None, None, None, None, None, 96.2862359780257, None, None, None, None, None, None, None, 100.360651915012, None]"
CN(C)N=C(C#N)C#N,"[75.0965120659843, None, 76.1482171499686, None, None, None, None, None, 89.7745750850223, None, None, None, None, None]"
CCCC(=O)NCCCN,"[89.2593901960032, 84.6082934879751, 87.3417226919938, None, 100.381359712031, None, None, None, 88.4837890720353, 99.9414759030356, None, None, 97.2067916810201, None, 92.3448519490249, None, 108.052029728033, 90.0795444590371, None, 98.1003644970112, None, 91.0126503420354, None, 98.8038020860187, None]"
OCNn1cnnc1,"[93.4555428790029, 73.476911337007, None, None, None, None, None, None, 101.54789894301, 93.5822996970039, None, 85.8601739430247, 117.203620984006, None]"
CC(=O)c1c[nH]c(C)c1,"[84.797801205996, None, 106.428663944994, None, None, None, 110.998811991977, None, None, 95.3073219380003, None, None, None, None, 87.6818325699912, None, None, 117.411326463016]"
C[C@H]1C=C[C@@H](C)N1,"[None, None, None, None, None, None, None, 101.21908422702, None, None, None, 112.931539712019, 112.959777617019, None, 101.220339245017, None, None, 91.603136311007]"
C=CCN=C1CCCCC1,"[None, 86.2398168879579, 57.7044726219498, None, None, None, None, None, None, None, 109.452002306994, None, 106.524672822001, 74.9459099060078, None, 86.5836918200171, None, 97.4458726099871, None, 97.7313892050153, None, None, None, None, None]"
C[C@]1(C#N)CCN=N1,"[None, None, None, None, None, None, None, None, 101.818355322005, None, None, 98.3325428270314, None, 85.6430558290378, None]"
COC(=O)[C@]1(C)CCN=N1,"[93.4379726270472, 100.292880943004, None, None, None, None, None, None, None, None, 98.5741337920278, None, None, 100.72460713502, None, None, 98.5998616610342, None, 84.9722487080193, None]"
C[C@H](O)/C=C/CO,"[None, None, None, None, 97.1390207090128, 81.0333747150121, 101.546016416015, None, None, None, 104.428165253015, 108.129213335016, 107.885739843025, 79.9389990190286, None, 103.226485518017]"
C=COCCCO,"[None, 100.370064549988, 66.7079717540112, 88.9343405340035, 86.7763370829945, 94.9019511239894, 115.733367397008, None, 108.451125452024, 95.2320208580121, None, 97.8989341080204, None, 90.9417418250004, None, 103.896037621003]"
C1OC[C@H]([C@H]2COCO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 93.3036857009939, None, 94.4175141760354, None, None, None, None, None, None, None]"
CC[C@@H]1[C@H](C)N1C(C)(C)C,"[87.2068082569777, None, None, None, None, 77.6837316729798, 81.156366478987, None, None, None, 100.299156032989, None, None, 95.4246661209894, None, None, None, 97.5826695719985, None, None, 99.4294285590086, None, None, None, None, None, None, None, None]"
CC1=CC(=O)OC1,"[109.249944409005, None, None, None, None, None, None, 88.616193471022, None, None, 117.863760452015, None, None]"
CCC[C@@H]1O[C@@H]1C(=O)CC,"[89.7281394190325, 86.2919001350048, None, None, None, None, None, 85.2182322360046, 83.0169306639979, None, 100.026817127034, None, None, 97.1346281460239, None, 95.789248850032, None, None, None, 87.7502310510325, None, 100.326138920027, None, None]"
CC(C)[C@@H]1[C@H](C)N1C(C)C,"[86.6288724679744, None, None, None, None, None, 81.2228824329974, 85.6035227619949, None, None, None, None, None, 93.720351677012, None, None, None, None, None, 97.3279009179996, None, None, 92.0147822150021, None, None, None, None, None, None]"
N#C/C=C/c1ccco1,"[None, None, None, 128.862738203997, None, None, None, None, None, 107.072488179009, None, 118.721565255025, 118.971313837001, 118.094683764003]"
C[C@@H]1CC[C@H](CO)O1,"[None, None, None, None, None, 98.4323167579935, None, None, 101.50585584001, None, None, None, 97.6510680530041, None, 97.4345774480157, None, None, 93.0903326409975, None, 105.535091129003]"
NC1=CC(=O)N=N1,"[124.185286118035, None, None, None, None, None, None, 93.6814461190032, None, 121.304392299032]"
CO[C@@H]1CC(=O)NCN1,"[85.4089949719867, None, None, None, None, None, None, None, None, 95.127226855027, None, None, None, 93.4888008560259, None, 106.580521123038, 88.212705184042, None, 94.4827751120489]"
CN(C)/C=N/N=C/N(C)C,"[70.6637884900469, None, 98.4367093210537, None, 64.5562433930219, None, None, None, None, 89.9483950780471, None, None, None, None, None, 106.360892973022, None, None, None, None, None, None, None]"
O=CN(CCO)CCO,"[None, 96.316356410021, 97.6604806879804, 82.8977039540136, 98.175038068001, None, None, None, 93.1951266440183, 93.5703770259983, None, 89.7613973960199, None, 107.090058431, None, None, None, None, None]"
c1cc2cnnnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.690584544018, 113.221448870036, 104.629595642042, 107.531197258028]"
c1cc2nnncc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 110.047508348024, 113.941201693003, 106.619426681011]"
c1cnc2nncnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.450240309022, 105.523168457997, 109.616409665007, 113.205133636006]"
c1nncc2nnncc12,"[None, None, None, None, None, None, None, None, None, None, None, 107.272036041005, 108.950622616011, 105.592821957]"
c1cc2ncncc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 109.674768002002, 113.455509727016, 107.503586861991, 106.515887695988]"
c1cc2cnnnc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 110.087041415031, 111.711662216032, 103.938080724004]"
c1cc2ccnnc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 110.041860767038, 111.212165052044, None, None]"
c1cc2ncnnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.72195999401, 114.539217770027, 109.050396547009, 106.994677063027]"
c1cc2ncnnc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 110.179912747011, 113.242784176018, 109.760109226001]"
c1cnc2nnnnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 106.828387178019, None]"
c1nnc2cnncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 109.822860126021, 108.306798382032, 108.025674350028]"
c1cnc2nnnnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 113.001193211022, 106.006977897024, 113.655057589047]"
c1cnc2nnncc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 107.019777422999, 106.205270741023, 106.10361428303]"
c1cnc2ccnnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.544366659034, 105.324248105036, 113.101594651018, 109.590681796036, 113.262236955005]"
c1cc2nnnnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 108.012496661026, 114.988514214034, 107.518019569026]"
c1cnc2nnncc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.962915162011, 105.503088170012, 104.160846419012, 111.748057738011]"
c1cc2nnccc2nn1,"[None, None, None, None, None, None, None, None, None, None, None, 110.157322422997, 113.485630159011, None, None]"
c1cnc2nnccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.610882613008, 104.900052021036, 109.709280997022, 110.673134821014, 111.269268371007]"
c1cnc2nncnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 105.78232967502, 106.38599333303, 109.566208945027]"
c1cc2nnncc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.805418691013, 115.154804099042, 104.843576211036, 105.821862742028]"
c1ncc2cnnnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 107.828009015028, 105.295382691001, 104.638380768019]"
c1ncc2nnnnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 108.355116575017, 107.019149914001]"
c1cc2ccnnc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, 107.595830685043, 112.791605205052, 111.528429588031, 109.561188873039, 107.030445076044]"
CCNC(=O)OC,"[84.3491322709874, 97.9372121569951, 104.087427866019, None, 100.78108294502, 92.3743448719861, None, None, None, None, None, None, 97.9604299900435, None, None]"
CN(C)C1=CC(=O)CCC1,"[74.7413419720606, None, 97.8004151949837, None, None, None, None, None, None, None, 91.2485937260461, None, None, None, None, None, 111.126823828046, 92.6416637060602, None, 96.9764958780664, None, 87.9711142190455, None]"
CCCCNC(=O)NC,"[88.5107719590385, 88.3432270559621, None, None, 95.758500909074, None, 95.7277529680089, 91.1268569800681, 99.9477509930554, None, None, 96.3433392970599, None, 98.3796060020552, None, 91.4023334310503, None, None, 100.419010252078, 93.1800664280563, None, None]"
CC(C)CC1OCCO1,"[87.008515412979, None, 88.3099690790104, 86.3634361610382, None, None, None, None, None, None, None, None, 94.1357626350333, None, None, None, 99.3026717410076, None, 91.9777591840243, None, None, None, None]"
CC(C)(C)C1(C)OCCO1,"[85.5978751810092, None, None, 81.1563664790226, 85.502493813036, None, None, None, None, None, 100.312333722027, None, None, None, None, None, None, None, None, 100.671268870012, None, None, None, None, None, None]"
CCCC(=O)/C=C/N(C)C,"[89.2430749620444, 80.9505435270072, None, None, 101.089189864027, None, 100.60789046103, None, None, 99.9232781420458, None, None, 97.4132421420339, None, 88.5101444500401, None, 109.837920342018, 104.681051380019, None, None, None, None, None, None]"
CCN1CCNC(=O)C1=O,"[82.7910274240332, 94.9540343710005, None, None, None, None, None, None, None, None, 100.659973708041, None, None, 91.4914397090393, None, 90.5294684120069, None, 91.2793416670398, None, 107.774043240986]"
CCOC(C#N)OCC,"[None, None, 75.2119737219781, None, None, None, None, None, None, None, None, None, None, 85.2991808970499, None, None, None, None, None]"
CCC(CC)C(C)=O,"[None, 78.4486651439747, None, None, 81.7757178619927, 84.0272201539797, None, None, None, None, None, None, 86.8554032170089, None, None, None, None, None, 94.5229356880189, None, None]"
CCC(=O)/C=C/N(C)C,"[82.8224028740253, None, None, 101.246694623022, None, 100.557689741049, 73.9757809920316, None, 100.284723326025, None, None, 87.9893119799996, None, 109.778934496025, 104.644028349005, None, None, None, None, None, None]"
CCC(=O)C(CC)CC,"[84.4683589810074, 83.1424324639664, None, 82.7973025139817, 78.854663466984, None, None, None, 100.319863830008, None, None, 89.2160920750055, None, 87.4760096180114, None, None, None, None, None, None, None, None, None, None]"
C=C(C)c1ccoc1,"[None, None, 119.571839950019, None, None, None, None, None, 110.493667247003, None, 89.8900367410161, None, None, None, 117.835522547015, 117.492902633024]"
CC(C)(O)c1ccoc1,"[None, None, 87.0838164928959, 103.768025785005, None, None, None, None, None, None, None, None, None, None, None, None, 117.895135902008, 117.68052782405, 117.487255052003]"
CCCCC[C@H](C)C(C)=O,"[89.2411924349778, 86.7117036559793, 87.8613001440018, 87.6027664359768, None, None, None, 84.0366327889916, None, 100.107765788008, None, None, 97.0668571740166, None, 96.1450464529898, None, 97.3122131930036, None, 97.2532273470098, None, None, 99.8360543910164, None, None, 94.6785579200183, None, None]"
CCCC(=O)[C@H](C)C(C)C,"[89.4777633279869, 83.0156756459654, 83.0024979569987, None, None, None, None, 86.6288724679744, None, 100.358141879018, None, None, 97.5186636540174, None, 90.3424707300153, None, None, 99.8040514319902, None, None, 93.3344336420233, None, None, None, None, None, None]"
CCCC[C@H](CC)C(C)=O,"[88.2265103820428, 87.683087587988, 87.7502310509968, None, None, 89.1847166249777, None, 84.0516930050249, None, None, None, None, 95.900317943037, None, 97.4032019980235, None, 97.1823188300105, None, None, 97.0015962380387, None, 100.273428164018, None, None, 94.6227096190167, None, None]"
C=C(C)c1ccco1,"[None, None, 121.992142163008, None, None, None, None, None, 112.272655262006, None, 90.2044187500071, None, None, 117.924628825004, 118.357610035017, 117.715668327997]"
CCC[C@H](C)C(=O)CC,"[89.4488979139885, 87.6234742329958, None, None, None, None, 82.9479046739938, 84.4206682969851, 99.1803074860312, None, None, 97.2996630129996, None, 97.4759930420181, None, None, 99.952771065007, None, None, 89.310845934016, None, 100.285350835023, None, None]"
CCC[C@H](CC)C(=O)CC,"[89.5706346600021, 87.7483485240016, None, None, 89.4802733640163, None, None, 83.1499625719831, 84.5129121200019, 99.1595996890121, None, None, 97.3856317460322, None, 97.5851796080278, None, None, 97.3479812060203, None, 100.419637761005, None, None, 89.2393099080183, None, 100.303548596013, None, None]"
N#CCCCC1OCCO1,"[None, None, 82.9234318229843, 92.5211819780434, 87.1672751900419, None, None, None, None, None, 92.3285367150304, None, 95.7509708010217, None, 99.9144930160324, None, 90.4428721700472, None, None, None, None]"
CC(C)(C=O)CCC#N,"[74.0284917480055, None, 80.3042092569983, None, 74.0491995450246, 81.9614605259518, None, None, None, None, None, None, None, None, 88.2767111019874, 98.7441887309908, None, 90.2012812050151, None]"
COc1cc(=O)ncn1C,"[61.982828984063, 106.423016364044, None, None, None, None, None, None, 76.8761275900569, None, 99.161482216043, None, None, 114.465171708035, 102.857510226093, 94.432574392033, None, None]"
O=CC1=CCCC1,"[None, 101.899931492013, None, None, None, None, None, None, 112.682418639006, 78.1800912920107, None, 95.3336773160051, None, 86.7179787459991, None]"
O=CC1=CCCCCC1,"[None, 95.9254183030093, None, None, None, None, None, None, None, None, 109.628332336012, 80.7917837500157, None, 96.1921096280137, None, 95.9586762800323, None, 96.2931385770083, None, 85.4058574270303, None]"
CC1(C=O)CCCCC1,"[75.9053711669753, 81.3728570840111, None, None, None, None, None, None, None, 100.005481821017, None, None, 87.5375054999989, None, None, None, None, 97.6880910840177, None, None, None, None, None]"
C=CCOC(C)C,"[None, 94.7463288919899, 70.9398924499918, 85.2307824159729, 85.4039748999994, None, 109.553031256024, None, 106.793874182999, 78.1681686210051, None, 92.9384754630242, None, None, None, None, None, None]"
C=CCO[C@@H](C)CC,"[None, 94.7130709150025, 70.6882613410208, None, None, None, 89.430072643929, 109.614527138012, None, 106.126204607008, 78.1681686210051, None, None, 100.038112289006, None, None, 98.0777741729255, None, 100.088313009022, None, None]"
CC1(C=O)CCCC1,"[74.5486967090833, 79.4062438780896, None, None, None, None, None, None, 101.028949000108, None, None, None, None, None, None, None, None, None, None, None]"
Cc1coc(C(C)(C)C)c1,"[109.735008865993, None, None, None, 106.781951512029, 73.3194065779767, None, None, None, None, 90.1736708090134, None, None, 117.747671287023, 101.401689346023, None, None, None, None, None, None, None, None, None]"
COC(=O)c1cc(C)co1,"[94.402453960002, 100.207539719042, None, 112.85059105101, None, None, 110.600343776984, None, None, None, None, None, None, None, 91.3728405080534, None, None, 117.795989480044]"
C[C@@H]1C[C@@H]1C(=O)O,"[None, None, None, None, None, 109.27378975098, None, 96.0182896350245, None, None, None, 105.94171696101, None, None, 110.19058040002]"
C[C@@H]1CCCC(=O)NC1,"[None, None, None, None, None, None, None, None, None, 100.410225126029, None, None, None, 97.4967008390372, None, 96.4776262230419, None, 94.9659570420418, None, 107.995553918033, 92.9805185660251, None]"
CO[C@H](C)C=O,"[84.5348749349821, None, None, None, None, 95.7603834360336, None, None, None, 100.942352758005, None, None, 86.9413719500415]"
C[C@@H]1C[C@@H]1C#N,"[None, None, None, None, None, None, 98.5873114809945, None, None, None, 107.929665472985, None, None]"
CCOC(=O)[C@@H]1CC12CC2,"[89.91450959199, 95.0080001449713, 100.58718266401, None, None, None, None, None, None, None, None, 101.405454400013, None, None, 95.9567937530014, None, None, 106.812071944024, None, None, None, None, None]"
C[C@@H]1C[C@@H]1C(N)=O,"[None, None, None, None, 97.9259169949879, None, None, 98.0922068799961, None, None, None, 105.927284254011, None, None, 109.135110262009, None]"
C=C1CC1,"[None, None, None, None, 107.062448034999, None, 97.0944675700004, None, None, None]"
CNC(=O)c1ccccn1,"[101.485148042991, 105.392019077043, None, 100.844461354039, None, None, None, None, None, None, 91.2027855690191, None, None, None, None, 110.681919946992, 112.615275176033, 106.790109129044]"
C[C@H](O)CC(C)(C)C,"[None, None, None, 83.6563623349886, 83.5647460210059, None, None, 100.496821368025, None, None, None, 102.470964681998, 96.5604574110111, None, 99.8573896969982, None, None, None, None, None, None, None, None]"
CC(C)(/C=N/O)NO,"[67.2300592420128, None, 93.2302671480009, None, 62.5551171919735, 53.8258394929689, 65.1950475549786, None, None, None, None, None, None, 105.625452425024, 81.7895230599935, 81.2059396900045, 73.4882064990142]"
CCn1ccc(=O)nc1,"[84.7331677790165, 83.3049572949841, None, None, None, None, None, None, None, 100.988788424031, None, None, 92.2645307970136, None, 110.41648364002, 114.41685351505, 102.347345409025]"
CCn1cnccc1=O,"[85.9248073700042, 94.0297136140157, None, None, None, None, None, None, None, 101.754976913023, None, None, 92.8537617480241, None, 106.388503369059, 107.481624047046, 115.294111097047]"
CCCc1cc(C)co1,"[89.7494747248716, 73.4643611569674, 109.708653487988, None, None, 109.729988794005, None, None, None, 99.7513406760162, None, None, 97.4458726099871, None, 84.0799309099893, None, 117.574478802997, 90.2458343440096, None, None, 117.851210272011]"
NC[C@@H]1CCCN1,"[86.9664723100138, None, None, None, None, None, None, 97.4088495790093, None, 89.8498761650105, None, None, 94.1445477610111, None, 95.2866141410169, None, 89.2430749620087, None, 89.8078330620097]"
CCOC(=O)CC[C@H](C)O,"[91.1400346690348, 95.5357352139944, 102.235648806986, None, 94.4746174949982, 88.0664955870187, None, None, None, 101.468205300033, None, None, 97.1904764470256, None, 92.5161619060204, None, 97.903326671045, None, None, 100.931057596034, None, None, None]"
COC(=O)CC(C)(C)O,"[93.0539371190181, 103.459918865998, None, 96.8334238259996, 83.4028486989866, 88.8201338959351, None, 98.5659761749771, 98.5007152389991, None, None, 96.4719786419848, None, None, None, None, None, None, None, 107.556925126999]"
COC(=O)CCO,"[90.5884542580006, 101.308190505009, None, 93.9550400429902, 82.7471017940014, 94.929561519991, None, None, None, 93.5308439590268, None, 93.8791114540036, None, 103.932433143018]"
O=C1C=CCC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 111.885482208985, 107.612145919002, 78.1832288370028, None]"
CCCOC(=O)N(C)C,"[90.3236454600628, None, 90.7352913640223, 98.7837217980337, None, 97.9767452240736, None, None, 99.8780974940529, None, None, 98.0438886870468, None, 96.285608469063, None, None, None, None, None, None, None]"
CC(=O)Nc1nnnn1C,"[None, None, None, 121.518372868027, None, None, None, None, 92.8606643470423, None, None, None, None, 102.789111745016, None, None, None]"
CC(=O)Nc1nnn(C)n1,"[90.5972393840141, None, 89.9866731269862, 120.434664824981, None, None, None, None, None, None, None, None, None, 102.833037375047, 94.5379959040165, None, None]"
CN1NN=C(N)N1,"[54.7482777229942, None, None, None, 115.050010096021, None, None, 97.0831724080468, None, None, 69.9609784099308, 86.3571610710184, None, 63.6419627800474]"
NN=C1CCCCC1,"[62.094525585995, None, None, None, None, None, None, None, 87.0568336059997, None, 81.8836494100056, None, 97.8619110770068, None, 97.746449421013, None, None, None, None, None]"
C#CC#CC#N,"[None, None, None, None, None, 133.427866178992]"
O=C(O)Cc1cccnn1,"[None, 111.964548343, 84.838589291, 96.179559447974, None, None, None, None, None, None, 112.419492367992, None, None, 111.229735304, 111.157571769004, 108.009986624996]"
CC1=NC[C@H](C)O1,"[108.636868115983, None, None, None, None, None, None, 94.2637744709955, None, None, 86.7769645919929, None, None, 101.794509979994, None, None]"
CC1=N[C@H](C)CO1,"[108.680793746015, None, None, None, None, None, None, 94.3252703530186, None, None, None, 101.478872952971, None, None, 94.3215052990281, None]"
CCc1c(C)cccc1O,"[78.5383989309621, 101.416749561985, None, 102.014765638973, None, None, None, None, 112.754582173895, None, 99.6735295599987, None, None, 90.373218671009, None, 90.3085852439938, None, None, 111.59494554197, 111.072858054004, 111.754332827995, 86.4261870609868]"
CCc1cc(O)ccc1C,"[78.2108392330044, 100.489918769006, None, None, 112.609000086013, None, None, None, 102.491672478982, None, 99.6603518710319, None, None, 86.6276174500489, None, 111.516506917025, 86.7443341240039, 111.91560264098, 110.606618867039, 89.0391345370243, None, None]"
N#CCC=O,"[None, None, 73.5641350880008, None, 86.9081139730006, None, 89.4150124279848]"
C[C@@H]1C[C@H](O)[C@H](C)CN1,"[None, None, None, None, None, None, None, None, None, 100.982513334011, None, None, None, 98.7190883710185, None, None, 106.773793895014, None, 98.5245605810103, None, None, 91.0935990030094, None, 95.2514736370343]"
CCO/C=C/C(N)=O,"[None, 72.1233744240001, 103.925530544, None, 106.722338157001, None, None, None, None, None, None, None, None, 114.217933162017, None, None]"
CC(C)(C)OC(C)(C)C,"[80.2220055779918, None, None, 79.0196983339597, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCC[C@H](N)C(N)=O,"[86.098627363029, 81.7600301369966, 87.6310043409768, 88.7969160629938, None, None, None, 103.082158448025, None, 100.132866148016, None, 89.2612727229985, None, 93.8985642330258, None, 93.4963309640069, None, 94.3139751910114, None, None, 99.8053064500227, None, 113.943711728996, None]"
CCCC(=O)[C@H](C)CCC,"[89.4689782020091, 82.7552594109808, 83.7310359060141, None, None, None, None, 87.8481224549994, None, 100.330531483016, None, None, 97.607142423008, None, 90.0381288650346, None, None, 100.509999057027, None, None, 96.9896735670332, None, 97.5544316670341, None, 99.0435105240198, None, None]"
CCCCCc1ccoc1,"[89.861171326982, 87.7332883079683, 88.2610233769913, 78.2070741789426, 108.534584148992, None, None, None, None, None, 100.375084622011, None, None, 96.9890460580347, None, 97.5293313069904, None, 97.4967008390015, None, 88.5490500080132, None, 118.156179645991, 117.785321826964, 118.19069264101]"
CCCCCC1=CCOC1,"[None, 87.5732735130156, 88.4699838739988, None, 106.384110805999, None, None, None, None, None, 100.139768747034, None, None, 97.1528259070136, None, 97.3341760080551, None, 97.556314194065, None, 85.4918261599916, None, 115.23010517903, 79.285762150037, None, None, None]"
C=CCOCCCO,"[None, 98.197628392051, 72.0530934159992, 87.1848454419975, 88.7015346950206, 89.3033158259993, 97.4107321060045, 109.766384316021, None, 107.297763910011, 82.0599794390241, None, 94.3886487620369, None, 99.5699905750104, None, 92.1791895730151, None, 106.462549431015]"
CCOC(=O)CC(=O)OC,"[90.6681479010134, 95.4654542059578, 102.058063760006, None, 86.7901422810309, 87.3272899850302, None, None, 94.1633730310349, 101.539113817033, None, None, 96.3822448549973, None, 95.3317947890099, None, 98.6287270750326, None, None]"
C[C@H](N)c1ccc(O)cc1,"[None, None, None, None, None, None, 112.784075097035, None, None, None, 100.413362671021, None, None, None, 99.0089975290356, None, 109.90004373304, 111.616908357021, 87.1076618350497, None, None]"
COC(CC(=O)O)OC,"[None, 87.0210655930186, 82.3084730030031, 93.3865168889275, None, 112.584527235004, None, None, None, None, None, 93.9123694310266, 94.5555661560435, None, 115.719562199007, None, None, None]"
CCCCC=C1CC1,"[89.0868252210466, 87.7903916270381, 73.9851936270792, 96.9670832430545, None, None, None, None, None, None, None, 96.9670832430902, None, 97.3956718900425, None, 83.6883652940148, None, 104.548019472069, 96.5146492540911, None, None, None]"
CCCC[C@@H]1CC12CC2,"[89.072392513976, 87.543780589983, 85.1812092049911, None, None, None, None, None, None, None, 100.109020806005, None, None, 96.8836245460156, None, 97.5920822070104, None, 95.5821708800198, None, None, 105.527561021022, None, None, None, None, None]"
CCC[C@@H]1CC12CC2,"[89.2575076690436, 84.9214204790049, None, None, None, None, None, None, None, 99.9559086100348, None, None, 97.7307616960169, None, 95.6179388930365, None, None, 105.794252346026, None, None, None, None, None]"
COC(CC(N)=O)OC,"[None, 88.3444820739946, None, 87.7056779119666, 104.423145181028, None, None, None, None, None, None, 93.3953020150123, 96.1306137460262, None, 114.663464552034, None, None, None, None]"
CCCCCOCCO,"[89.4143849190399, 87.3241524400025, 88.7297726000206, 86.0465441159822, 86.4732502360106, 87.5707634770219, None, None, None, None, None, 96.8327963170369, None, 97.0831724080468, None, 98.2472016030685, None, 93.8935441609315, None, 95.5746407719318, None, 94.1056422030737, None, 104.554922071016]"
C=CC(C)(CC)CC,"[None, 96.5711250639485, 72.9039956199911, 70.5740547029524, None, None, None, 108.663223493988, None, 105.491793008005, 99.9402208850031, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@@H]1CCCC1=C,"[None, None, None, None, None, None, None, None, 109.628332336012, None, 106.160717602028, None, 96.7957732860233, None, 96.4123652870283, None, 83.6551073170275, None, 110.964298997028, None]"
OC[C@H](O)Cc1cnc[nH]1,"[98.1995109190105, None, None, None, 114.659071989009, None, None, None, None, None, 106.473844593022, 95.7051626440303, None, None, 106.508357588042, 87.5400155360282, None, 115.441575712031, 115.077620492023, 94.6848330100382]"
CC(=O)[C@](C)(O)C(C)(C)C,"[84.7124599819975, None, None, None, None, None, 83.3921810459779, None, None, 93.4831532750402, None, None, 99.7049050100265, None, None, 103.535847455021, 100.115923405023, None, None, None, None, None, None, None, None]"
CC(C)(C)NC[C@H](O)CO,"[82.3950692450341, None, None, 80.9210506039747, 85.7453397959936, None, None, None, 97.5720019190254, 100.116550914022, None, None, None, None, None, None, None, None, 94.0441463210149, 89.4099923560154, None, None, 107.088803413004, 93.6688959389993, None, 105.228239228028]"
COCN1CCN(C)C1=O,"[85.307338514065, 82.8989589720461, 91.9143807750059, None, None, None, 90.9875499820631, None, None, None, 95.7264979500478, None, None, 93.2748202870668, None, 90.8269076780406, None, 89.8900367410518, None, 92.929062828048, None, None]"
CCC(=O)c1ncc[nH]1,"[83.6638924430053, 91.0070027609783, None, 107.433933362988, None, None, None, None, None, 100.324256393032, None, None, 88.2421981070388, None, 115.890244647004, 119.175254262021, 104.091820429008]"
C/C=C(/C)OC(C)=O,"[104.558687124971, None, 103.928668088992, 103.683939578968, None, None, None, 86.192126204007, None, None, 109.097459721997, 88.1430516850038, None, None, 97.2588749279955, None, None]"
COC(=O)C1(C)CC1,"[93.5082536350125, 100.541374507019, None, 102.259494149033, None, None, None, None, 98.13927005502, None, None, 98.4323167580292, None, None, None, None, None, None]"
C[C@@H]1OC[C@H](O)[C@H](CO)O1,"[None, None, None, None, None, None, None, 97.5218011989738, None, None, 102.996189714992, None, None, None, 96.3119638469607, None, None, 112.267635189983, None, 94.402453960002, None, 107.287723766001]"
C#CC(C)(C)C(C)(C)C#C,"[None, 121.08476414898, 76.4036133129658, None, 59.7087363679903, None, None, None, None, 131.427994996012, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/C=C/C(=O)O,"[70.3895670570258, 105.929794290005, None, None, None, None, None, None, None, 110.609128903033, 117.124554850027, 112.876946429014]"
CC(=O)O[C@H](C)CO,"[95.0971064229604, None, 101.441222412994, None, None, None, 97.3762191109846, 97.2783277070178, None, None, None, 102.400056164963, None, None, 94.8956760340052, None, 104.366669370992]"
NCCC[C@@H]1CCCCN1,"[87.0135354850377, 80.0877186520098, 88.9293204620162, None, None, None, None, None, None, None, 99.8711948950347, None, 91.0164153960259, None, 96.4437407370204, None, 97.6115349860326, None, None, 99.0981038070247, None, 97.6222026390413, None, 98.8640429500449, None, 90.783609557043, None, 93.7178416410184]"
Cc1ccnc(C=O)c1C,"[102.389388512026, None, None, None, None, 92.1139286370015, None, None, 104.247442660972, None, 91.6276091620166, None, None, 111.800140985022, 106.694727761035, None, 88.8916699220399, None, None]"
CCOc1ccnc(=O)[nH]1,"[91.7198529849977, 65.9392732289544, 107.738275227933, None, None, None, None, None, None, None, 101.957034810976, None, None, 98.39529372698, None, 116.473200507959, 102.137129893985, 96.8396989159838]"
CN[C@@H]1CCNC(=O)N1,"[84.663514280014, None, None, None, None, None, None, None, None, 91.3282873690232, None, None, 95.0280804330276, None, 99.6735295599987, None, 89.7375520540088, None, 107.358004774002, 106.080396450017]"
CN(C)c1ccnc(=O)[nH]1,"[77.0173171150572, None, 102.064966359025, None, None, None, None, None, None, None, 91.32389480607, None, None, None, None, None, 115.492403941081, 102.219333573027, 98.1932358290977]"
O=Cc1cncc(C=O)c1,"[None, 98.1712730139748, None, None, None, None, None, None, None, None, 90.5037405430362, 106.482629719036, None, None, 112.673633513028]"
O=Cc1ccc(C=O)nc1,"[None, 97.8725787299799, None, None, None, 92.8205037709654, None, None, None, None, 90.259012033012, 111.45187349001, 114.482114450992, None, 106.429291453992]"
CCc1cnccc1C=O,"[78.852153431026, 101.747446805006, None, None, None, None, None, 94.8643005840487, None, None, 99.6408990920454, None, None, 87.5839411660243, None, 106.008232915021, 106.934436199037, 111.731742504017, 88.4229206990106]"
O=Cc1ccc2n1CCC2,"[None, 111.861009357976, None, None, None, None, None, None, None, None, None, 90.6173196720348, 117.105102071005, 118.092173728009, None, None, 96.2542330190352, None, 85.4397429130161, None]"
CCC[C@H](C)C(N)=O,"[89.7400620900024, 88.1468167389943, None, None, None, 101.037734126014, None, 98.8025470679862, None, None, 97.5883171529842, None, 97.9208969230006, None, None, 100.838813773017, None, None, 112.602097486995, None]"
OCC(C1CC1)C1CC1,"[95.5646006280285, None, 94.0918370050015, None, None, None, None, None, None, None, 102.726360845031, 92.401327759025, None, 94.1081522390317, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)C1CC1,"[None, None, 96.4939414570007, None, None, None, None, 100.646168510004, None, None, None, 93.2415623100081, None, 104.195359413996, 104.664108637026, None, None, None, None]"
CCC[C@H](CC)C(N)=O,"[89.1000029099776, 87.5393880269941, None, None, 89.2474675250333, None, 100.12094347701, None, 97.5826695719985, None, None, 96.892409672029, None, 96.749965129032, None, None, 96.519669326007, None, 100.041877343032, None, None, 111.98462863102, None]"
COc1ccc(N)cn1,"[67.1842510849858, 103.796891199004, None, None, None, 105.540111201026, None, None, None, 96.9143724870093, None, None, 113.364520921996, 111.272405916035, 88.9299479710146, None, 106.344577739028]"
OCC1(CO)COCOC1,"[97.2438147119622, 89.4514079500178, None, None, None, None, None, None, None, None, 104.922014835981, 94.4444970630386, None, None, None, None, 96.1651267410461, None, 94.8712031830313, None, None, None]"
NC(=O)C1CC1,"[101.610022333996, None, 98.3808610200164, None, None, None, None, None, 107.545629965027, None, None, None, None]"
C/C(=N\CC(=O)O)C(=O)O,"[None, None, 71.6765880160224, 72.9993769880356, None, 108.312445962982, 88.3551497270034, None, None, 88.842096711058, None, None, 79.7658065350021, None, None, 111.193339782056]"
Cn1c(O)cccc1=O,"[74.0328843109945, None, None, None, None, None, None, None, None, 94.0698741900213, None, None, 73.4518109769991, 115.58715780002, 109.748814064029, 115.020517173024]"
CCCNC(=O)C1CC1,"[90.3010551359772, 82.0900998709837, None, 99.4871593869698, None, 99.1690123239883, None, None, None, 99.8140915760005, None, None, 97.5086235100071, None, None, None, 107.091940957996, 107.350474666021, None, None, None, None]"
CC(C)NNC(=O)C(C)C,"[86.4600725470082, None, 70.1373084390207, 79.2612892989918, 80.7566432459974, None, 87.1459398840244, 82.305335458011, None, None, None, None, 93.2566225260057, None, None, None, 81.9181624050254, 78.1694236390019, 89.348496474028, None, None, None, None, None, None]"
CC(=O)NN(C)C,"[89.9452575329837, None, 77.5676425079875, 73.8126286519798, 71.3421257190107, None, None, None, None, 89.4564280220051, 93.6488156510143, None, None, None, None, None]"
C[C@H](C=O)C(=O)O,"[None, None, None, None, None, 110.422131221006, 101.181433687008, None, None, None, None, 112.624060302011]"
Nc1ncnc(N)c1N=O,"[118.955626112005, None, None, None, None, None, None, 65.6637967779722, None, None, 112.119543066001, None, 105.656200366018, None, None]"
CCCN(C)C1CC1,"[88.2723185389985, 79.8605603939769, 76.5755507790311, 76.2097130319916, 88.4869266170274, None, None, None, 100.02430709104, None, None, 96.2002672450287, None, 91.542267938018, None, 92.2463330360239, None, None, 97.9246619770268, None, None, None, None]"
N[C@@H]1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 98.3494855699886, None, None, 98.0143957640142, None, None, None, None, None, 99.1872100850137, None, None, None, None]"
C=CC1(O)CCCCCC1,"[None, 93.0646047720268, 80.9549360900318, None, None, None, None, None, None, None, 109.780189514021, None, 106.599973902025, 105.25584962403, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C1(O)CCCC1,"[100.600360353013, None, 95.0676134999991, 80.4523013809811, None, None, None, None, None, 87.0066328860194, None, None, 105.361898645012, 107.568847798004, 103.606128463022, None, None, None, None, None, None, None, None]"
NCC1COC1,"[86.4939580330297, 83.8634403050009, None, None, None, None, 98.7065381910145, None, 90.2565019970183, None, 98.9230287959673, None, None, None, None]"
OCC1COC1,"[94.4865401660037, 88.1060286539903, None, None, None, None, 102.904573401009, 93.3582789839988, None, 99.2480784580384, None, None, None, None]"
C1=NCC2(CCCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 111.300016312001, 86.7976723890119, None, None, None, None, None, 98.1066395869953, None, None, None, None, None]"
C#CC#CC1CCCCC1,"[None, 162.113812605012, None, None, None, None, None, None, None, None, 132.477190044003, 82.4477800010081, None, None, None, None, 97.6203201120104, None, None, None, None, None]"
O=C(O)C/C=C1\C=CC=N1,"[None, 111.249188082986, 69.8781472220329, 98.2578692560059, None, None, None, None, None, None, None, 73.5999031010175, None, 110.916608313006, 115.316701421026, 115.692579312004, 109.335913142002]"
OCc1ccc(CO)[nH]1,"[81.8849044280024, 107.044250274009, None, None, None, None, None, None, None, 105.169253381999, 82.9184117509969, None, 117.595814109014, None, None, None, None, 88.7962885539954]"
O=C/C=C/c1ccc[nH]1,"[None, 98.2421815309742, None, 126.684654465003, None, None, None, None, None, 89.0152891950131, 106.527810367029, 104.241167571023, 117.647897356025, 118.035070409011, 118.192575168006, 91.5705058430181]"
C1=CC(=C2C=C2)C=C1,"[None, None, None, None, None, None, None, None, None, 114.502194739013, 115.381334848005, 111.421753058014, None, None, None]"
O=C1OCc2c[nH]cc21,"[None, None, None, None, None, None, None, None, None, None, 86.5548264060187, None, 118.619281287998, 98.2264938060138, 119.215414837991]"
c1nncc2c1CCC2,"[None, None, None, None, None, None, None, None, None, None, 107.452131124014, None, 87.332937566016, None, 95.7365380940224, None, None, None]"
O=C1CCCN1CC1CC1,"[None, None, None, None, None, None, 90.368198598986, None, None, None, None, 93.9964556370283, None, 96.4023251430179, None, 91.0923439850125, None, 90.594101839022, None, 104.607632827026, None, None, None, None]"
C[C@@](N)(O)C(=O)O,"[None, None, None, None, None, 114.81783176593, 102.051161160988, None, None, 102.864412825004, None, 109.68167060102, None]"
CCC#CCO,"[None, 124.220426621946, None, 119.306403642976, 82.0838247809639, 101.825885430022, None, None, 87.2538714320016, None, 82.1559883160314, None, None]"
CC(=O)N(C)N(C)C,"[87.0053778680226, None, 77.5601124000065, 75.2803722030195, 69.1853772859985, 66.2649504000239, None, 97.2312645320296, None, None, 92.5820503510324, None, None, 92.4534110060361, None, None, None, None, None]"
Nc1cccc(NC=O)c1,"[105.815587652008, None, None, None, None, None, 89.0008564880139, None, None, None, 92.9491431159973, None, 112.661083333024, 110.861387521002, 111.389122590026, 98.7981545049973, 92.1233412720134, 111.061562891996]"
CC(C)C[C@@H]1CCC(=O)O1,"[87.4032185740169, None, 87.2268885449984, None, None, None, None, None, None, None, None, None, None, 94.5750189349944, None, None, None, 98.1493101989946, None, None, 97.7069163540058, None, 93.9895530380101, None]"
COC(=N)OC,"[None, 105.668750546022, None, None, None, 98.0827942450199, None, None, 100.499958913017, None, None, None]"
CCCOC(=N)OCCC,"[90.3380781669907, None, None, 106.433056508018, None, None, None, None, None, 100.106510770011, None, None, 97.9616850080046, None, 97.0354817240245, None, 100.333669028008, None, None, None, None, None, None, None]"
COc1coc(C)cc1=O,"[65.8576970589464, 101.191473831019, None, None, None, 107.037347674991, None, None, None, None, 97.0568170300063, None, None, None, 91.1827052810341, None, None, 115.216927490028]"
NC(N)=N/N=C/C(=O)O,"[111.259228227032, None, None, 71.2417242790145, None, 101.286227689993, None, 109.798387275011, 101.182061196007, None, None, None, 104.218577247009, 111.342059415037]"
C=CC1CCCCCCC1,"[None, 94.0541864649896, None, None, None, None, None, None, None, None, 109.302655165014, None, 105.04563410899, 77.6197257549987, None, None, None, None, None, None, 92.1603643029913, None, None, None, None, None, None, None]"
C1CN(C[C@@H]2CO2)CCO1,"[None, None, 78.9437697450088, None, None, None, None, None, None, None, None, 95.7327730400319, None, 93.6877212090231, None, 91.4236687370321, None, None, 103.357007390044, None, None, None, None, None]"
CCOCc1ccco1,"[87.994959561021, 85.5514395149838, 69.4985042769927, 105.520030913005, None, None, None, None, None, 101.065972031014, None, None, 94.019673470041, None, 81.6244881930535, None, 118.154924628029, 118.082761093069, 118.027540300994]"
CC[C@]1(C)NC(=O)OC1=O,"[91.8365696589884, None, None, None, None, None, None, None, None, None, 100.718959554034, None, None, 98.4599271540308, None, 102.114539570007, None, None, 108.164981348069]"
CC(C)(C)c1ncccn1,"[75.1247499709843, None, None, 96.6288558919811, None, None, None, None, None, None, 101.107387625017, None, None, None, None, None, None, None, None, 104.543626909009, 113.899786099036, None]"
CNC[C@@H]1CC1(C)C,"[83.6965229109942, 80.2966791490173, None, None, None, 95.2357859119669, None, None, 91.2096881680016, None, None, 94.5223081790205, 88.3469921100239, None, None, 107.495429245011, None, None, None, None, None, None, None]"
CC(=O)N(C#N)C(C)=O,"[92.2281352750342, None, None, None, None, None, None, None, 97.203654136028, None, None, None, None, None]"
CN1C=CNC=C1,"[46.0120974250427, None, None, None, None, None, None, None, None, None, 95.2332758760089, 95.3255196989544, 59.2330845460141, None, None]"
C[C@@H]1C=C(CO)C(=O)O1,"[None, None, None, 107.332904413994, 83.154982644006, None, None, None, None, 102.168505344013, None, None, None, 116.030179154008, 79.9515491990326, None, 103.369557570013]"
C=C(CC(=O)OC)C(C)=O,"[None, None, 82.079432217975, None, 101.069109576006, 96.5002165470205, 95.1535822329961, None, None, 109.192841090006, None, 87.5877062200148, None, 98.4310617399967, None, None, 95.3161070640138, None, None]"
CN(C)C1=NCCN1,"[78.65448809599, None, 102.465317101013, None, None, None, None, None, 90.0544440990291, None, None, None, None, None, 86.0070110490463, None, 91.3245223150327, None, 88.6224685610418]"
CC(C)C[C@H](N)C(=O)NN,"[86.9501570760193, None, 86.6847207690117, None, None, None, None, 82.9548072730121, 83.0589737669987, None, None, None, 94.6252196550103, None, None, None, 97.3887692910243, None, None, 99.2970241600218, None, 81.7361847950212, 87.0907190920211, None]"
CC(C)Cc1ncc[nH]1,"[87.4954623970337, None, 75.8965860410331, 108.718444286027, None, None, None, None, None, None, None, None, 94.5511735930189, None, None, None, 87.2896394450183, None, 115.619788268045, 118.894130230018, 93.6180677100206]"
CC(C)c1nn[nH]n1,"[79.8116146919935, None, 111.21969515999, None, None, None, None, None, None, None, None, 86.2222466360023, None, None, None, 110.951748817024]"
C[C@@H]1OCNC1=O,"[None, None, None, None, None, None, None, 102.008490549025, None, None, None, 90.2445793260484, None, 105.69385090603]"
CCCCn1nnnc1N,"[90.4497747689584, 88.6494514480094, None, 83.6689125150283, None, None, None, None, 117.327240257015, None, 97.9083467430323, None, None, 98.1116596590183, None, 97.76401967304, None, 93.329413570036, None, 93.1624961760294, None]"
CCNC(=O)[C@H](C)O,"[83.3080948399762, 99.2687862549861, 100.237660151037, None, None, None, None, 101.042126689039, None, None, 91.088578931022, None, 108.58603988704, None, 101.445614976019, None, None, 103.189462487039]"
CC(CC=O)CC=O,"[87.6448095389776, 80.7290328499958, None, None, None, None, None, 102.052416178985, None, None, 95.2295108220184, None, None, None, None, None, None]"
CC(C)NC(=O)[C@H](C)O,"[82.9184117510326, None, 98.9456191200173, 100.814340922008, None, None, None, None, None, None, None, 92.1766795370214, None, None, None, 108.493796064023, None, 101.429927251023, None, None, 103.189462487039]"
CCCN(C=O)CCC,"[89.9427474969901, 81.4945938299891, None, 96.2492129469765, None, None, None, None, 100.06070261302, None, None, 97.4465001190212, None, 92.2356653830152, None, 93.083430042015, None, None, None, None, None, None, None]"
CC[C@H](C)NC(=O)C(C)C,"[89.8197557330152, None, None, None, 97.9503898459975, None, 84.9816613429955, 82.2494871570093, None, 99.5574403950064, None, None, 97.4665804070062, None, None, 100.402067509014, None, None, 106.87043028102, 89.4476428959916, None, None, None, None, None, None]"
C=CNC=O,"[None, None, 87.2833643549985, None, 111.211537542992, None, 109.711163523999, None, 93.5051160900026]"
CCCCNC(=O)C(C)C,"[88.6720417720237, 88.5867005479895, 82.4659777619978, 97.5644718109731, 98.0526738130246, None, 85.7465948139904, 82.3097280209642, None, 99.7858536710004, None, None, 96.3885199450171, None, 97.634752818974, None, 91.935088572025, None, 107.115786300042, 89.4852934360393, None, None, None, None, None, None]"
CCCC[C@H](C)NC=O,"[89.227387236977, 86.9658448009797, 88.3890352129891, None, None, None, 99.8655473140132, None, 100.167379143, None, None, 97.0009687290047, None, 96.7380424580264, None, 97.6535780889978, None, None, 100.54513956101, None, None, 108.441712817012, 93.1543385590143]"
COC(=O)[C@H](C)OC(C)=O,"[94.6195720739532, 102.689337813982, None, None, None, None, 103.354497353944, 96.5002165469848, None, 98.6663776150089, None, None, None, 101.835298064998, None, None, 97.4929357849753, None, None]"
CCc1nnc(CC)n1N,"[78.9061192049968, 110.122181918978, None, None, None, None, None, None, 65.7460004570144, None, 99.0384904519969, None, None, 86.3094703870318, None, None, None, None, None, None, 86.0710169670274, None]"
C#CC(O)(CC)CC,"[None, 118.753568214016, 85.5213190830241, 73.0056520779841, None, None, None, 131.286805471047, 105.472340229018, None, None, None, None, None, None, None, None, None, None]"
ON1CN(O)CN(O)C1,"[64.4960025290314, None, None, None, None, None, None, None, None, 72.7075853030232, 93.4580529150322, None, None, None, None, None, None, None]"
OC1[C@@H](O)CCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 104.216067211016, None, None, 104.524174130022, 99.4457437930031, None, 96.4801362589998, None, 99.4877868960039, None, None, 104.558687125007]"
C[C@H](O)C[C@H](C)CO,"[None, None, None, None, None, None, 97.6065149140096, 101.380354040041, None, None, None, 104.645910876036, 97.3247633730076, None, None, 101.005103658025, None, None, 93.7937702300407, None, None]"
Cc1ccn(CO)n1,"[108.708404141981, None, None, None, 95.7748161430328, None, None, None, 91.6822024450214, None, None, 118.880952541015, 117.940316550036, None, None, 104.796513036048]"
CNC1(C#N)CCCCC1,"[86.1224727050045, 79.0811942160185, None, None, None, None, None, None, None, None, 93.6375204890428, None, None, 95.4139984680877, None, None, None, None, 97.7295066780558, None, None, None, None, None]"
CCOOC(C)=O,"[90.7189761299921, None, 39.7916007079819, 78.5892271599765, None, None, 101.771919656016, None, None, None, None, 97.5688643739976, None, None]"
CC1=N[C@](C)(CO)CO1,"[108.546506820033, None, None, None, None, 99.8962952550069, None, None, None, 94.7431913470335, None, None, 102.360523098028, None, None, 94.8448478050265, None, 104.862401481024, 95.7126927520113, None]"
COC/C=C(\O)C(C)=O,"[84.6202161589807, 62.3059961189961, 98.454279572938, None, 112.888241590986, 98.9111061249974, 88.4053504469836, None, 94.3742160550377, None, None, 70.081460138019, None, 113.45174467299, 85.4259377150153, 94.3227603169892, None, None]"
C[C@H](N)C(C)(C)O,"[None, None, None, 83.5703936019917, None, 98.9186362330141, 100.358141879018, None, None, None, 99.2530985300257, None, None, None, None, None, None, None, 106.441214125033]"
CCOCCCN,"[87.4044735920494, 84.7708183190641, 85.8859018120667, 85.9304549510613, 82.1967764010711, 86.5849468380496, 101.327015775069, None, None, 93.6519531960777, None, 93.6732885020595, None, 98.8332950090155, None, 90.5470386640695, None, 99.5555578680825, None]"
CC(=O)NCCNCCO,"[89.6321305419539, None, 98.0413786509818, 98.1580953249724, 76.6106912830137, 84.4432586209994, 84.3899203559914, 81.5874651620043, 97.553804158, 97.3322934809885, None, None, 104.675403798997, 90.7861195930009, None, 88.4737489279893, None, 92.396307687002, 86.212206491992, None, 92.5374972120022, None, 104.638380767984]"
NNC(=O)C(=O)O,"[83.5176828460177, None, None, 88.1813297340142, None, None, 81.3276764360182, None, 81.8158784379983, 113.162463024007]"
Cc1ncc(N)nc1C,"[101.156960835892, None, None, None, 107.067468107022, None, None, None, None, 89.0836876760188, None, None, None, 94.4721074590045, None, 90.1397853230276, None, None]"
CNNC(=O)O,"[70.4334926869506, None, 86.7098211289484, None, 112.408824714984, 95.8187417730289, None, None, 81.3546593230214, 92.3806199620059, None]"
C[C@@H]1OC=CC=C1C(=O)O,"[None, None, None, None, None, None, 111.416105476993, None, 110.567713308995, None, 102.043003544009, None, None, None, 108.90857951301, 115.211907418005, 110.675644857008, 110.23262350302]"
CCCCOC(=O)C=O,"[89.440112787975, 88.8477442919724, 88.656354046992, None, None, None, 79.0366410769883, None, 100.403322527011, None, None, 97.0988601330072, None, 98.020670854034, None, 95.6650020680247, None, 88.7159674020198]"
C#C[C@H](CCC)OC(C)=O,"[None, None, None, 90.6041419829967, 89.5995000740363, None, 101.342075990995, 95.0230603610403, None, 131.779400036016, None, 99.2781988900337, None, 97.4270473400347, None, 100.326138920027, None, None, 97.3473536970219, None, None]"
CCN(CCCO)N=O,"[81.856666523038, 69.7771182730026, 69.7796283089963, 80.7679384080046, 88.7736982300167, 97.1195679300262, 43.8515839380043, None, 101.637005221035, None, None, 87.8832629590533, None, 88.0570829520425, None, 100.164869107042, None, 95.7340280580288, None, 104.04852230801]"
C[C@]1(O)CCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 99.4802567880229, None, None, 104.82161339602, 96.3151013920241, None, 95.5677381730206, None, None, None, None, None, None, None]"
C=CCN(CC=C)C(C)=O,"[None, 91.7047927690001, 77.6140781739773, None, None, None, 93.4906833829855, 85.8444862179573, None, 109.299517619986, None, 106.065336234019, 78.5490665840065, None, None, None, None, None, None, 97.7439393850193, None, None]"
C[C@]1(O)CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 99.3829928930188, None, None, 104.575002359037, 99.1288517480184, None, 97.2331470590248, None, 97.211811753043, None, 97.8324181540456, None, None, 103.511374604047]"
C[C@@H]1C[C@H](C(=O)O)N[C@@H]1C,"[None, None, None, None, None, 112.544366658998, None, None, None, None, 102.593328937011, None, None, None, 102.190468159029, None, None, None, 94.1288600360151, None, 101.07789470202, None, None]"
NC1=NC(=O)NCC1,"[108.699619016039, None, None, None, None, None, None, None, 109.872433337038, None, 106.326379978038, None, None, 92.0166647420331, None]"
O=C(O)c1cc(=O)nc[nH]1,"[None, None, 105.609764699957, None, None, None, None, None, None, None, 113.70588581799, 116.340168599974, 103.587930701996, 97.5425089959928]"
CCC(CC)CCC(=O)O,"[None, 84.6635142800854, None, None, 85.3500091260999, 83.8546551790944, 94.3528807491272, None, 112.057419675086, None, None, None, None, None, 94.815354882101, None, None, None, None, None, 96.1281037101039, None, 90.7170936031039, None, 111.6420087171]"
CC1(C)CC(=O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.6904805910239, None, 120.218801728991, 108.793745366015]"
O=C(O)[C@@H]1CC/C(=N\O)C1,"[None, 111.325744181007, None, None, None, None, None, 63.2999703749835, None, None, 112.460280452996, None, 98.2064135179575, None, 86.1381604299649, None, 83.4116338250001, 86.0741545119838, None]"
C[C@@H]1OCOCC1(C)C,"[None, None, None, None, None, None, 89.2907656459597, None, None, 100.55517970502, None, None, None, 94.447634607995, None, 95.3719553650155, None, None, None, None, None, None, None]"
NC(=O)[C@H](O)CO,"[108.020654278005, None, None, None, None, 99.4771192429952, 117.524905592015, None, None, 106.48890480902, 96.9118624510156, None, 105.403314239014]"
CCC[C@]1(C)OC[C@H](C)O1,"[88.6463139029816, 89.4445053509996, None, None, None, None, None, None, None, None, 100.845716372035, None, None, 96.3991875980259, None, 99.0773960100056, None, 102.248826496024, None, None, 93.6368929800087, None, None, 102.34546288203, None, None]"
CC(=O)Cc1ccccn1,"[85.9599478740225, None, 74.0065289330253, 92.8474866580399, None, None, None, None, None, None, 94.6183170560277, None, None, 85.084572819021, None, 112.454632872046, 110.586538579019, 112.62657033804, 106.194603088014]"
CCC[C@@H]1OC(=O)NC1=O,"[89.3127284610112, 89.3848919959717, None, None, None, None, None, None, None, None, 99.6948648659805, None, None, 96.8867620910076, None, 98.3350528629894, None, None, 123.259082833984]"
CC(=O)Cc1cccnc1,"[None, None, 71.6414475120041, 95.9756190229895, None, None, None, None, None, None, 94.6955006630112, None, None, 83.6795801680013, None, 110.311689636999, 112.137113318028, 106.443096652029, 104.893149422018]"
CC(=O)/C=C(\O)CC(C)C,"[None, None, 109.947734416991, None, 124.246154490988, 112.523658861979, 77.2576530620211, 88.9531658039916, None, 94.6164345290325, None, None, 115.395140046006, 95.9994643650006, 87.2331636350182, None, 95.408978396029, None, None, None, None, None, None]"
CCC1(CC)C[C@@H]1C#N,"[None, 95.267161361959, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.078385106002, None, None]"
NC[C@@H]1CC2CCC1CC2,"[86.1576132090228, None, None, None, None, None, None, None, None, None, None, 98.3827435470116, None, 89.7864977560279, None, None, 96.1011208229937, None, 100.112158350997, None, None, None, None, 99.6239563490168, None, None, None, None]"
CCC(=O)C(C)(C)C(C)=O,"[83.7492336669682, 83.8546551789517, None, 70.2741054009606, 77.2513779719656, None, 69.8674795689885, 84.8768673399747, None, 100.45415075599, None, None, 88.5019868329893, None, None, None, None, None, None, None, 94.2863647950098, None, None]"
CCCNCCC(C)=O,"[89.346613946997, 80.8670848299683, 83.7341734509348, 83.1694153510053, 75.6769578909813, 83.5227029180051, 85.3882871750033, None, 99.2882390340083, None, None, 97.1791812850184, None, 90.6637553380245, None, 92.9535356790219, 89.4639581300218, None, 90.6016319470387, None, 95.0249428879999, None, None]"
CCC[C@](N)(CC)C(=O)O,"[89.2236221830222, 88.4649638019758, None, None, None, 90.2552469789858, None, None, 109.901926259999, 101.081659756046, None, None, 97.3875142730275, None, 98.0827942450199, None, 99.5160248010396, None, 97.9171318690101, None, 100.169261670031, None, None, None]"
CC(C)c1cccnc1,"[77.3040887280109, None, 100.115923404987, None, None, None, None, None, None, None, None, None, 85.7371821790142, None, None, None, 109.492162883035, 111.84971419604, 106.169502728006, 105.740914081018]"
CC(C)Cc1ccccn1,"[88.0351201369553, None, 77.0016293899897, 98.4555345909705, None, None, None, None, None, None, None, None, None, 94.8059422469821, None, None, None, 87.6849701149832, None, 111.515879407991, 110.233878521017, 112.477850704988, 105.738404044989]"
CC(=O)Cc1ccncc1,"[85.7070617469832, None, 72.6774648709209, 95.0613384099793, None, None, None, None, None, None, 94.8555154579996, None, None, 84.9502858930034, None, 112.149035989033, 105.961169740033, None, None]"
CC(C)C[C@H](C)CO,"[86.8848961400057, None, 84.9233030060002, None, None, None, 95.048788230011, None, None, None, 94.7532314910082, None, None, None, 96.1406538900009, None, None, 98.8929083640077, None, None, 93.6663859030056, None, None]"
CC(C)NCCC[C@H](C)O,"[82.8813887200191, None, 83.3482554159818, 86.4594450379741, 82.4076194250025, 92.3536370750027, None, None, None, None, None, None, 90.5401360650156, None, None, None, 94.2016510800096, 90.5652364250236, None, 95.5620905919992, None, 96.6037555320088, None, None, 100.720842080994, None, None, 106.465686976007]"
C[C@@H]1CCN(C)C1,"[None, None, None, None, 77.9874460289977, None, None, None, None, None, None, 96.0264472520039, None, 89.1746764810031, None, 90.4020840850075, None, None, 89.3328087489962, None]"
C=CCn1cnc(C)c1,"[None, 92.9190226839663, None, None, None, None, 108.42226003799, None, None, 109.917613984995, None, 106.564205889008, 79.3064699469848, None, 114.498429684987, 90.6524601760174, None, None, 118.64312663001]"
CC[C@H](C=O)[C@H](O)C(C)C,"[85.2452151230078, None, None, None, None, None, None, 86.8892887029946, None, 96.9890460580347, None, None, 92.8531342390257, None, None, 86.81085007805, None, 103.855877045033, 94.1018771490475, None, None, None, None, None, None]"
CC1(C)CC(=N)CC(=O)C1,"[87.8336897480358, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.2063012770381, None, 89.8799965970415, 85.7616550300237, None, 90.9411143160377, None]"
CCCOC[C@H](O)CO,"[90.2734447399755, 86.141297974957, 86.9012113740002, 89.3372013119851, None, None, None, 98.7605039649853, 100.05066246901, None, None, 98.101619515008, None, 94.2951499210233, None, 95.7095552070192, None, None, 105.857630755009, 94.2644019799939, None, 107.350474666021]"
COC(=O)c1cncn1C,"[94.947131772018, 101.024556437012, None, None, None, None, None, None, 88.6827094249967, None, None, None, None, 115.522524373041, 115.789215698045, 94.714325933035, None, None]"
Nn1cnc2cncnc21,"[78.664528240036, None, None, None, None, None, None, None, None, None, None, 86.6960159310189, None, 115.783568117024, 106.354617883038, 107.924017892035]"
OCCn1cccn1,"[98.8998109629903, 83.9048558990033, 102.16348527199, None, None, None, None, None, 106.094201648018, 93.1499459960254, None, 96.1061408950167, None, 118.201360294019, 119.431905443016, 115.845063999011]"
O=C[C@H](O)CN1CCCC1,"[None, None, None, None, 78.9952254829858, None, None, None, None, None, 89.3830094690122, None, 106.471962066027, None, None, 90.1234700890332, None, 95.8538822770115, None, None, None, None, None]"
NC(=O)C(N)C(N)=O,"[None, None, 78.7398293199886, 86.3923015750366, None, None, None, None, None, 77.3875474250498, 100.243307732058, None, None, None]"
Nc1cc(O)cc(O)c1,"[106.299397091035, None, None, 113.232116523009, None, None, None, None, None, 93.7184691500168, None, 113.784951952041, 90.3487458200351, 114.160829843019, None, None]"
CCC[C@H](CC)OC(N)=O,"[89.0366245009949, 88.7887584459787, None, None, 90.5696289879768, None, 101.020791382986, 106.299397091035, None, 100.033092217018, None, None, 97.0361092330229, None, None, None, None, 98.0024730930443, None, 100.018659510019, None, None, 113.321850310033, None]"
CCCC(=O)CC(=O)CC,"[89.6622509739849, 83.0257157899757, 85.4742559080003, None, 78.4085045680047, 78.5396539489589, None, 85.3851496299756, 85.0268419909885, 100.423402814996, None, None, 97.4653253890094, None, 90.0199311040092, None, 91.2874992840192, None, 89.6647610100142, None, 100.507489020998, None, None]"
CC#C[C@](C)(O)CC,"[126.089148424044, None, None, None, None, None, None, 90.4604424220385, None, None, 101.497070714032, None, None, None, 98.5408758150404, None, 99.3396947720211, None, None]"
N[C@@H]1C=NC=CC1=O,"[None, None, None, None, None, None, None, None, 99.500964585042, None, None, 102.539990672038, 107.450248597018, 112.527423916041]"
C=CCOC(=O)CCCC,"[None, 98.6877129210264, 80.2885215320379, 101.55982161398, None, 93.9594326059791, 85.61168037901, 87.8719677969748, None, 110.343692596025, None, 107.75019789901, 82.6002646880154, None, 92.5851878960245, None, 97.9535273910252, None, 97.0699947190087, None, 99.5524203230191, None, None]"
CC(=O)[C@](C)(O)CC(C)C,"[87.013535485002, None, None, None, None, None, 86.0139136480289, 85.4384878949836, None, 94.6892255730271, None, None, 100.843206336006, None, None, 104.737527189983, 96.2843534510304, None, 93.0282092500117, None, None, None, None, None, None]"
CC(C)(O)C1(C)OCCO1,"[84.2637910469888, None, 97.5751394640175, 82.2275243420291, 88.6268611240307, None, None, None, None, None, None, None, None, None, None, None, None, 101.571116776023, None, None, None, None, None, None]"
CCCC[C@](C)(N)C(=O)O,"[89.5053737240242, None, 89.1859716430102, None, None, None, None, None, 109.691710744995, 99.8297793010322, None, None, 97.2080466990169, None, 97.3379410620099, None, 98.1712730140105, None, 101.109897661011, None, None, 99.9810089700428, None, None]"
CCN(CC)C[C@H](O)CN,"[82.2846276610276, 78.0853374330002, None, None, 78.2641774980124, None, None, None, 88.64129383103, 99.5517928140207, None, None, 91.2787141580057, None, None, None, None, None, None, 95.5765232990341, None, None, 103.380225223021, 90.1887310250111, None, 101.074129648029, None]"
CC#CCN(CC)CC,"[125.308527227981, None, 116.310675677013, 66.7286795509945, 80.4096307689818, 82.6485828810361, None, None, 90.390788923036, None, None, 79.5907315240161, None, 91.57991847803, None, None, None, None, None, None, None, None, None]"
C#CCN(C(C)C)C(C)C,"[None, 114.044740677991, 62.8086308280112, 75.1247499709487, 79.4564445980342, None, None, None, None, 131.303120705006, 75.9034886400157, None, 91.98340676501, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCN(CCC)CCC,"[None, 117.446466967035, 67.604054605996, 81.1883694380132, 81.6075454499893, 88.9217903539995, None, None, None, 130.920340215045, 78.8126203640188, None, 92.9033349590416, None, 96.7920082320328, None, 100.602242880044, None, None, None, None, None, None, None, None, None]"
NC[C@H](N)CCC(=O)O,"[89.9741229470179, None, None, None, 87.3398401649985, None, None, 112.369291647976, 105.222591647007, None, 92.2475880540207, None, None, 102.729498389988, None, 96.5278269430221, None, 93.4938209280132, None, 112.278930351991]"
Cc1ccc(C(=N)N)cc1,"[103.217700392004, None, None, None, 109.096204704, None, 98.7084207180455, None, None, None, 89.5185514130623, None, None, 111.072858054039, 110.237016066081, 95.946126100064, 102.381858404009, None, None, None]"
CC(C)C1=CC(=O)CCC1,"[72.4728969370094, None, 96.3056887569409, None, None, None, None, None, None, None, None, None, None, 81.0013717560216, None, None, None, 110.508099954003, 91.1638800110103, None, 97.3730815659926, None, 83.7166031990149, None]"
O=c1cc(O)cc(CO)o1,"[None, None, None, 115.951740529027, None, None, 100.796143160982, 81.4387455289874, None, None, 116.303773077995, 91.3333074410462, 117.418229062034, 76.2536386620234, None, 104.37357197001]"
CC(=O)C[C@](C)(O)C#N,"[89.8040680080192, None, 87.1271146140006, None, None, None, None, None, 94.9797622400069, None, None, 94.4444970630029, None, 102.898925820024, None, None, 110.35373274]"
O=C1C[C@@H]2CCC[C@H](C2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 96.311336337998, None, None, 99.3917780189966, None, 94.6522025420135, None, 95.9875416939951, None, None, 100.379477185, None, 107.483506574006]"
C[C@H](C#N)C(N)=O,"[None, None, None, None, 105.845708084039, None, 102.127089750011, None, None, None, 116.718556527018, None]"
C=C[C@]1(O)CCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 109.601976958008, None, 106.476982138014, 105.516893368013, 97.9058367070029, None, 96.357144495025, None, 97.3824942010045, None, 96.8685643300179, None, None, 99.6208188040247, None, None]"
CC(C)N(CC#N)C(C)C,"[79.9302138929794, None, 76.1808476180288, 67.4164294150416, None, None, None, None, None, None, None, None, 89.4934510530187, None, None, None, 76.227910793017, None, None, None, None, None, None, None, None]"
C[C@](N)(CCO)C(=O)O,"[None, None, None, 89.772692558027, None, None, None, 114.478349397002, 101.344586027024, None, None, 101.461302701015, None, 97.7734323080162, None, 93.4480127710219, None, 108.380216935025, None]"
CCCCCOCC#N,"[89.0046215420401, 87.5011099780194, 89.0623523700013, 88.7655406130016, 88.9701085469845, 75.9116462569951, None, None, 100.202519647019, None, None, 96.7857331420487, None, 97.1986340640406, None, 98.1869607390422, None, 96.0822955530412, None, 84.9885639420138, None]"
CCOC[C@@H]1CCCO1,"[87.6372794309966, 85.8087182050119, 86.3565335620199, None, None, None, None, None, None, 101.372196423026, None, None, 93.8163605540193, None, 94.5712538810396, None, None, 96.9620631710315, None, 96.5598299020127, None, 92.3944251600424, None]"
NC[C@@H]1CN1,"[85.3148686220103, None, None, None, None, 100.902819690998, None, 90.274699758008, None, None, 103.10914133501, None, 93.6550907409984]"
C[C@H](O)C(=O)NCO,"[None, None, None, None, None, 102.260749166994, 93.8615412019766, 100.804300777997, None, None, None, 103.749828024016, 111.735507558007, 94.6358873080191, None, None]"
O=C(O)c1ccc(CO)o1,"[None, 111.012617190013, 114.243661030988, None, None, None, 107.258858351931, 81.2680630809903, None, None, 113.987637358992, 118.935545823985, 118.848949581989, 77.6184707370018, None, 103.698999795001]"
NC[C@H](O)[C@H](O)[C@H](O)CO,"[89.8216382600105, None, None, None, None, None, None, None, 96.7292573319773, 101.844710700046, None, 92.6648815390373, None, None, 108.544624293038, None, 107.520529605055, None, 110.584656052023, 92.7012770610167, None, 108.641260679008]"
CCCCOCCN,"[88.9418706419845, 88.410998028005, 85.7058067290221, 86.4412472770201, 88.1876048239983, 80.0638733100343, 88.6889845150166, 100.218207372015, None, None, 96.7706729260154, None, 98.2547317110138, None, 93.5609643910221, None, 94.3566458030463, None, 90.7666668140501, None, 100.514391620016, None]"
C[C@](N)(O)[C@](C)(O)CCO,"[None, None, None, None, None, None, None, 87.3385851470017, 96.1368888359747, 100.803673269035, None, None, 102.703770521017, None, 103.811323906003, 99.9690862990015, None, None, 105.49995062502, 97.4232822860085, None, 91.2347885280096, None, 103.869682242998]"
CC[C@H](O)CN1CC1,"[90.6650103559857, None, None, None, 82.3197681650102, None, None, None, 100.314216249022, None, None, 98.7090482270082, None, None, 106.411721202037, 96.0640977920158, None, 105.289735110016, None, None, None]"
N=C(CC(N)=O)CC(N)=O,"[None, None, 80.5169348079962, 105.160468256021, None, None, None, None, None, 91.0829313500006, 88.8351941120041, None, 118.321214513002, None, None, None, None, None]"
CN(C)N(CCO)CCO,"[64.084984133999, None, 58.2629556320023, 68.114219422992, 81.0001167380248, 97.0844274259723, None, None, None, 92.7508502720342, None, None, None, None, None, 92.4471359160163, None, 92.0342349939887, None, 105.895908804019, None, None, None, None, None]"
CCC[C@H](C)C#N,"[89.6729186270293, 90.1868484980158, None, None, None, None, 99.6666269610161, None, None, 97.3743365840251, None, 98.8094496670401, None, None, 102.177290470026, None, None]"
C[C@@H]1CC(=O)NC(N)=N1,"[None, None, None, None, None, None, 107.266388460019, None, None, 101.341448482032, None, None, None, None, None, 104.635870732026, 98.4304342310339, None]"
CCCC/C=C/C=C/CO,"[89.1652638459912, 87.9679766739821, 69.0046546940624, 100.703899337965, None, 115.184297022003, None, 98.2108060810177, 75.7346887190139, 100.22008989901, None, None, 97.0204215080269, None, 97.6284777290255, None, 78.3739915730205, None, 106.776931440006, 108.109133047031, 99.9766164070182, 108.44234032601, 75.2082086680233, None, 103.487529262036]"
C[C@]1([C@@H]2CO2)CO1,"[None, None, None, None, None, None, None, None, 99.2229780980304, None, None, None, 103.397167966014, None, 102.990542134042, None]"
CCC(=O)C(OC)OC,"[83.8138670940547, 84.9396182399947, None, 78.8201504720355, 74.5242238580024, None, None, None, 100.334924046041, None, None, 88.5534425710378, None, None, None, None, None, None, None, None]"
CCCNC(C)(C)CO,"[89.4890584899941, 80.3644501209175, 82.5939895979599, 85.4158975710049, 83.370218230962, None, 80.8721049020269, 98.7937619420083, 100.225737480031, None, None, 97.287740341994, None, 90.5915918030284, None, 95.8419596060416, None, None, None, None, None, None, 92.0480401920252, None, 104.438832906024]"
Cc1ccc(C(C)C)nc1,"[104.281955655992, None, None, None, 96.3383192250012, 77.4214329110356, None, None, None, None, 89.769555013035, None, None, 110.088923942027, 111.538469732005, 85.2954158430238, None, None, None, None, None, None, 105.159840747023]"
Nc1ccc2cn[nH]c2c1,"[105.873945989003, None, None, None, None, None, None, None, None, None, None, 91.6163140000094, None, 112.201119236009, 111.471326268996, 114.865522449988, 97.2733076349948, 113.571598892008]"
NCCCc1nn[nH]n1,"[86.9677273280106, None, 81.352149286992, 113.490650231034, None, None, None, None, None, 98.3011673770392, None, 90.0117734870298, None, 98.7554838930336, None, 90.0519340630354, None, 110.39828587903]"
COC(=O)N1CCCC1,"[90.9342117170194, 99.4683341170174, None, 98.63374714702, None, None, None, None, None, None, None, None, 91.1017566200244, None, 97.4421075559966, None, None, None, None, None]"
O=C1CC[C@H](C(=O)NO)N1,"[None, None, None, None, None, None, 81.8052107849896, 74.9239470909563, None, None, 94.1068972209635, None, 96.9921836029555, None, None, 86.3628086519684, 77.2714582599505, 108.488148482966]"
CCOC(CC=O)OCC,"[None, None, 87.0951116549744, 79.2380714659791, None, None, None, None, None, None, None, None, None, None, 93.1606136489984, 91.2216108390072, None, None, None, None, None, None, None]"
C=C[C@@H]1CCCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 109.522283314995, None, 105.968072339015, None, 97.6127900039938, None, 97.5971022789977, None, 97.4722279879919, None, 98.5791538640151, None, None, 105.260869696017]"
CCCC(=O)C(=O)OC,"[89.3880295410351, 81.2015471270156, 85.9153947350279, None, 81.0101568820707, None, None, None, 100.268408092066, None, None, 97.7351542590415, None, 87.89079306707, None, None, None, None]"
CC[C@H](C)[C@@H]1CCCC1=O,"[89.5348666469854, None, None, None, None, None, None, None, None, None, 99.6923548300225, None, None, 97.2720526170336, None, None, 99.5053571480309, None, None, None, 96.5102566910308, None, 97.1471783260279, None, 90.6587352660015, None]"
O[C@@H]1CCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 104.549901998993, None, 96.3508694050052, None, 97.7652746910011, None, 93.6325004170198, None, None, 106.371560625995, None, None]"
NC(=O)NN(C=O)C=O,"[103.129849132011, None, 78.4392525089984, None, None, None, None, None, None, None, 94.5223081790205, 95.1096566030357, None]"
CC(C)(O)c1ccco1,"[None, None, 82.2300343779871, 105.011748623004, None, None, None, None, None, None, None, None, None, None, None, None, 118.05766073299, 118.232735744011, 117.878820668013]"
O=C1C[C@H](CO)OC=C1O,"[None, None, None, None, 97.5682368649279, None, None, None, 115.634220974973, None, 92.9911862189982, None, None, 94.460184787999, None, 104.955900321967, 110.872055174011, 86.1507106100046]"
C/C=C/c1ccccc1O,"[101.43682984997, None, 115.812433530987, None, None, None, None, None, 111.852851740996, None, 84.4984794130027, None, None, 106.175777818026, 100.34308166302, 111.041482604012, 112.288970496036, 111.476346341019, 112.066832310027, 85.248980177034]"
C/C=C(/C)OC,"[104.222342301, None, 99.0422555059873, 96.9470029549982, None, 84.6541016450021, None, None, 109.383603825988, 88.2415705980048, None, None, 95.1617398500112, None, None]"
O=c1c(=O)c2ccccc12,"[None, None, None, None, None, None, None, None, None, None, None, 112.558171856999, 111.203379925995, None, None]"
Cc1nc2ccncc2[nH]1,"[110.124691955043, None, None, None, None, None, None, None, None, None, None, 91.5636032440355, None, None, 113.83138761803, 106.907453312033, 105.023043785011, 101.421769634008]"
COC(=O)[C@H](N)CCCN,"[None, 100.51501912905, None, None, None, None, 89.8611713270177, 81.9219274590516, 87.6724199350506, 98.1154247130445, None, None, None, 103.673271926066, None, 99.1552071260589, None, 96.3194939550487, None, 90.8068273900557, None, 99.1112814960628, None]"
Cc1[nH][nH]c(=O)c1N=O,"[113.533320842998, None, None, None, None, None, 60.5728162609846, None, None, 78.6017773400161, None, None, 62.7929431030508, 83.3375877630087]"
CNc1ccc(N)cc1C,"[68.7009403380088, 100.444110612051, None, None, None, None, None, None, 103.542122545005, None, 90.4955829260924, None, None, 83.4819148330367, 110.275921624054, 111.532822151091, None, None, 111.278681006019, 89.0228193030655, None, None]"
C=C1C[C@H](C)OC1=O,"[None, None, None, None, None, None, None, None, 110.584028542989, None, 82.5450438960122, None, None, 102.063711341028, None, None]"
C1=C2CCCCN2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 110.074491235027, 85.4880611060368, None, 98.8935358730418, None, 98.8483552250132, None, 88.8232714410342, None, 89.5342391380227, None, 99.0441380330183, None, 80.5765481630241, None]"
CCCCC(=O)C(=O)OC,"[89.3986971940082, 87.688107660011, 81.4751410510025, 85.8237784209739, None, 81.0070193370073, None, 97.4333224300188, None, 99.8159741030314, None, None, 97.0856824440405, None, 97.9786277510332, None, 87.6291218140172, None, None, None, None]"
COC(=O)C(=O)C1CC1,"[93.9023292869806, 97.3523737690092, None, 80.9009703159897, None, 97.0003412199706, None, None, None, None, None, None, 102.103244407999, None, None, None, None]"
C=CC[C@H](O)c1ccco1,"[None, 100.547022087969, None, None, None, None, None, None, None, None, 109.419999348003, None, 106.038353347016, 85.6781963330204, None, None, 104.318351178007, 118.522644902028, 118.306781806003, 117.932786442019]"
C=C(C)C(C)(C)NN,"[None, 99.3497349160314, 87.4578118570217, 72.1785952160034, None, 54.3272191839872, 67.7364590050184, 109.660335295003, None, 88.0984985460093, None, None, None, None, None, None, None, None, 77.8017033650029, 80.8557896680324, None]"
CN=C(C)C,"[73.2315553180023, None, 87.5707634770041, None, 86.1042749440148, None, None, 90.8758533800241, None, None, None, None, None]"
CC(C)=NC1CCCCC1,"[86.8597957799621, None, None, 72.6605221279994, None, None, None, None, None, None, 91.1080317100086, None, None, None, None, None, 85.6694112070069, None, None, None, None, 97.3015455399948, None, None, None, None, None]"
CCCCN=C1CCCC1,"[89.2499775609913, 88.4204106629813, 75.8256775239982, 74.5806996680025, None, None, None, None, None, None, 99.9559086100348, None, None, 97.1647485780192, None, 98.9393440300332, None, 83.6657749700362, None, 87.2036707120213, None, 96.892409672029, None, None, None, None, None]"
CN=C1CCCCC1,"[71.9526919759673, None, None, None, None, None, None, None, 86.5309810640075, None, None, 87.307837206008, None, 97.3448436610282, None, 97.7150739710209, None, None, None, None, None]"
CO[C@H](C)[C@H](C)C(=O)O,"[86.0208162470115, None, None, None, None, None, None, 110.766633661992, 94.7067958250184, None, None, None, 100.555807214018, None, None, None, 100.016149474025, None, None, 111.077878126027]"
CC[C@]1(C)OCC[C@H](C)O1,"[92.3530095660043, None, None, None, None, None, None, None, None, None, 100.602870389007, None, None, 99.3967980910196, None, 99.5392426340167, None, None, 93.2465823820311, None, 99.6434091280034, None, None, 101.725483990026, None, None]"
C/C=C/[C@@H]1OC[C@H](C)O1,"[102.247571478027, None, None, None, None, None, None, None, None, 87.153469992041, None, None, 106.658959748054, 109.123815100038, None, 94.5737639170689, None, None, 101.556056560061, None, None]"
O=C(O)C[C@@H]1CCCNC1,"[None, 111.416732985992, 94.9803897490053, None, None, None, None, None, None, None, 111.436185765014, 92.0913383130229, None, None, 97.2908778870218, None, 99.7074150460201, None, 90.1755533360087, None, 100.981258316014, 94.959681952022, None]"
COCN=C=O,"[84.6578666989926, 81.4456481280057, 92.6755491920103, None, None, 96.5133942359516, None, None, None, None]"
NCCc1cn[nH]c1,"[86.9137615540042, 71.7625567490193, 108.784332731003, None, None, None, None, None, 98.2490841300281, None, 89.5304740840322, None, None, None, 114.885602738008, 107.074370706004, 118.178142461006]"
NCCc1ccncc1,"[87.034243282021, 71.7355738619448, 101.601237207983, None, None, None, None, None, None, 98.5559360310024, None, 89.3949321400177, None, 88.5038693600202, None, 111.87167701102, 105.923519200021, None, None]"
N#C/C=C/c1cccnc1,"[None, None, None, 118.609241143988, None, None, None, None, None, None, 104.776432748028, None, 109.849215504025, None, 106.623819244, 106.209035795013]"
C=CC[C@H](C)C(=C)C,"[None, 99.0447655420167, None, None, None, None, 97.6962487009971, 109.252454444998, None, 105.691968378999, 83.8766179940032, None, None, 99.5022196030031, None, None, 109.743793992006, None, 88.1455617209975, None, None]"
N#CCc1cccnc1,"[None, None, 95.2728089429804, None, None, None, None, None, None, 82.4289547309843, None, 111.702877090018, 112.479105722984, 106.879842915996, 105.450377414002]"
C#COC,"[None, 114.851089743006, 52.9215990240047, 124.076099552008, 98.9544042459951, None, None]"
CC(C)NC[C@H](O)CO,"[82.5601041120455, None, 81.8403512890079, 86.2266391989912, None, None, None, 97.4653253890094, None, None, None, 90.6417925230443, None, None, None, 93.0093839800236, 88.9883063080456, None, None, 105.717068739043, 93.6858386820278, None, 104.632105678035]"
COCC[C@@H]1CCCC1=O,"[84.3102267129786, 85.6185829779926, 86.5165483569726, None, None, None, None, None, None, None, 95.2464535650113, None, None, 93.1693987750119, None, 97.9077192339982, None, None, 97.7502144750035, None, 96.9783784049904, None, 89.9333348620138, None]"
Cc1cnoc1,"[111.965803360996, None, None, None, None, None, 91.3590353100169, None, None, 115.32925160103, 117.47658739903]"
CC(C)(C)OC(=O)CN,"[88.0520628799838, None, None, None, None, None, 85.4196626249954, 84.4984794130027, 102.162230253993, None, None, None, None, None, None, None, None, 78.6212301190027, None, 101.361528770017, None]"
C=C1CCCN(C)C1,"[None, None, None, None, None, 81.103655723013, None, None, 110.298511947997, None, 85.3242812570222, None, 99.1583446710153, None, 90.773569412997, None, 91.6790649000293, None, None, 77.4126477850221, None]"
C[C@@H]1C2CCN1CC2,"[None, None, None, None, None, None, None, None, None, 99.2938866149941, None, None, None, 107.219325284995, None, None, None, None, None, None, None, None]"
CN(C)C(C)(C)C(=O)O,"[78.4900807380484, None, 68.167557688, 76.6489693319884, None, 88.3639348530168, None, 110.36000783002, 92.8826271620582, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(C)(C)[C@H](O)C#N,"[84.4746340710272, 87.0568336060353, 86.4023417190113, None, None, None, None, None, 95.368190311025, None, None, None, None, None, None, None, None, None, 105.752209243025]"
Cn1nnn(C)c1=N,"[71.8372303200091, None, None, None, None, None, None, None, 93.6645033760104, None, None, None, None, None, 101.714188828019]"
CN(C)C[C@H](CN)N(C)C,"[80.0720309270137, None, 78.0953775770105, None, None, 87.1283696319974, None, 78.0012512269628, None, 91.2128257129937, None, None, None, None, None, 89.0974928740196, None, None, 87.8537700360208, None, 99.3560100060156, None, 90.0406389009926, None, None, None, None, None]"
CCC(C)(C)CCCO,"[88.436098388013, 83.7297808879816, 85.6129353970069, None, 82.7684370999832, 87.2124558380348, 84.5091470660114, None, 99.0334703800095, None, None, 96.8026758850059, None, None, None, None, None, None, None, 95.086438770023, None, 95.5865634430087, None, 93.177556392027, None, 103.546515108029]"
OC[C@@H]1CCOC1,"[95.0475332120142, None, None, None, None, None, None, 102.608389153044, 93.9588050970164, None, None, 96.194619664043, None, 92.6303685440174, None, 89.997968289029, None]"
CC(C)OC(=O)OC(C)C,"[89.333436257959, None, 94.7569965449986, 104.389259694971, None, None, None, None, None, None, None, None, 97.2055366629875, None, None, None, None, None, None, None, None, None, None]"
CCN1CCN(CC)CC1,"[81.6012703600051, 82.1333979919814, None, None, None, None, None, None, None, None, 99.4928069680269, None, None, 90.7566266700041, None, 91.8472373120328, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)c1ncccn1,"[None, None, 99.5015920939691, None, None, None, None, None, None, 113.382091174023, 107.037975184025, 114.401793299017, None]"
CCN1CCC(=O)NC1=O,"[84.7281477069935, 95.0745160989817, None, None, None, None, None, None, None, None, 100.760375148037, None, None, 93.5948498770079, None, 90.6085345460213, None, 93.7059189699771, None, 119.28506833703]"
COC(=O)[C@@H]1CC=CCC1,"[91.8622975279591, 100.515019128979, None, None, None, None, None, None, None, None, 97.8361832080004, None, None, None, 85.1090456699949, None, 108.070227489023, 107.816086344022, 83.1512175900155, None, 97.5657268290056, None]"
O=CNc1ncn[nH]1,"[None, 89.4721157470369, None, None, None, None, None, None, 96.0308398150284, 103.168127181022, 116.898651610027, 100.899054637008]"
CC1(C)C(=O)CNC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 80.8219041820467, None, None]"
C[C@@H]1CCC(C)(C)N1,"[None, None, None, None, 80.5376426050153, None, None, None, 100.371947077019, None, None, None, 95.821879318021, None, 96.1463014710223, None, None, None, None, None, None, None, 91.7091853320246]"
CC(=O)c1cnoc1C,"[85.913512207997, None, 107.221835320989, None, None, None, None, 113.698355709974, None, 95.3280297350194, None, None, 114.935175949026, 89.3673217440161, None, None]"
Nc1nc(CC(=O)O)co1,"[116.888611466016, None, None, 105.488655462977, None, None, 111.711034706962, None, None, None, 90.7804720120152, None, None, None, 112.664848386979, 120.557656589027]"
C=CC(=O)OCCN1CC1,"[None, 105.004218515023, None, None, 95.444118899976, 84.2261405069769, 79.9659819060318, None, None, None, 110.629836700016, None, 112.08377505302, 96.8127160290162, None, 93.4680930590069, None, 105.085167175997, None, None, None]"
O=C(O)c1nccnn1,"[None, 110.469194395994, 98.6255895300049, None, None, None, None, None, None, 112.323483490985, 106.169502728006, 109.795249730019]"
CC(=O)OCCN1CC1,"[95.462316661037, None, 100.803045759965, 94.2970324479828, 84.6133135600338, 79.9208012580389, None, None, None, 97.2733076350304, None, None, 97.1296080740366, None, 93.4818982570077, None, 105.059439307026, None, None, None]"
O=C=NC(=O)N=C=O,"[None, None, 95.38827059901, None, None, None, None]"
CC(C)CCCCC=O,"[87.2883844269858, None, 85.1335185210045, 87.6052764720061, 87.0687562770409, 81.9903259400216, 84.2675561009793, None, None, None, None, 94.9747421680196, None, None, None, 96.6909792830382, None, 96.4738611690157, None, 97.7552345470265, None, 88.6682767180332, None, 88.9619509300408]"
C=CCN(C=O)CC=C,"[None, 93.3269035340066, 81.6012703600051, 97.4759930420181, None, None, None, None, 109.489652847041, None, 107.274546077034, 79.2368164480179, None, 92.8010509920145, None, None, None, None, None]"
CCCN[C@H](C)C(=O)O,"[89.709314148973, 83.7925317879659, 85.0124092839892, None, None, None, None, 110.52316017, 99.339067262987, None, None, 97.3059381030194, None, 93.3363161690185, None, None, None, 101.066599540013, None, None, None]"
Cc1oncc1[C@H](C)O,"[112.743287012031, None, None, None, None, None, None, None, None, 89.3259061500136, None, None, 115.066325330016, None, 101.360901261019, None, None, 105.198746305031]"
CC1(C)O[C@@H]1C#N,"[96.3207489730099, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1O[C@@H]1C#N,"[None, None, None, None, None, None, 99.2248606250257, None, None, None, None]"
C=C(C)c1ccccn1,"[None, None, 107.596458194006, None, None, None, None, None, None, 109.081771997001, None, 88.8885323770121, None, None, 110.516885080016, 110.272784079026, 112.635355464018, 105.166743346005]"
CC1=NCCn2cccc21,"[97.612162495031, None, None, None, None, None, None, None, None, None, None, 92.5720102070221, None, None, 80.855162159034, None, None, None, 117.91458868103, 117.747671287023, 117.312807550015]"
CC[C@@H]1CNCCO1,"[91.1827052810341, None, None, None, None, None, None, None, 100.825008575016, None, None, 98.3306603000361, None, None, 91.6288641800134, None, 93.8326757880138, 91.6062738560348, None, 96.3546344590313, None]"
C/C(=N/N=C(N)N)C(=O)O,"[101.178296142016, None, 75.1624005109963, None, 111.422380566977, None, 101.737406661031, None, None, 86.6589929000054, None, None, 99.1426569460192, None, None, None, None]"
CNc1nc(=O)cn[nH]1,"[88.5095169409703, 103.474979081996, None, None, None, None, None, None, None, None, None, None, 98.2007659370074, 109.027178713996, None]"
CN(C)c1nc(=O)cn[nH]1,"[82.700666127976, None, 98.2584967650043, None, None, None, None, None, None, None, 91.4060984850051, None, None, None, None, None, 109.024041169004, 95.1667599219985]"
CNc1nc(=O)c(C)n[nH]1,"[87.9196584810328, 103.316846814039, None, None, None, None, 105.145408039988, None, None, None, None, None, None, 97.7370367860368, 89.6829587710396, None, None, None]"
CC[C@]1(C)C=CC=C(C)C1,"[89.0774125860346, None, None, None, None, None, None, 102.529323019029, None, None, 99.2694137640202, None, None, 96.4782537320403, None, 100.04877994205, None, None, 108.902304423026, 109.260612062049, 110.592813669039, 80.9260706760333, None, None, 76.2228907210297, None]"
CN1CC2CCN1CC2,"[79.934606456004, None, None, None, None, None, None, None, None, None, 91.0421432649966, None, None, 90.3638060359971, None, 101.027066473006, None, None, None, None, None, None, None, None]"
CC1(N)CCCCC1,"[82.9102541340175, 86.6727980980062, None, None, None, None, None, None, 100.973728207998, None, None, 99.148304527005, None, None, None, None, None, 98.0884418260056, None, None, None, None, None]"
CC/N=N/NCC,"[72.6454619120374, 61.8385019139993, None, None, 85.4397429129804, 81.4826711589835, 101.109270152012, None, None, 78.3884242800197, None, 92.335439314013, None, None, 100.895289583017, None, None]"
CC1=NCCN1CCN,"[103.881604913968, None, None, None, None, 75.7974396189981, None, 86.5479238070004, None, 93.0821750240181, None, None, 83.8151221120158, None, 86.4299521150129, None, 88.3187542049882, None, 88.9807761999933, None, 98.2729294720035, None]"
CCC1(CC)OCCCO1,"[88.0043721959972, 82.7508668479562, None, None, None, None, None, None, None, None, 99.0190376730103, None, None, 95.109656603, None, None, None, None, None, None, 92.8575268020146, None, 99.1219491490002, None, None, None]"
CC(=O)[C@H](N)C(=O)O,"[90.5777866049919, None, None, None, None, None, 114.209148036004, 94.207298661031, None, None, None, 102.566973559041, None, None]"
NCCCCNO,"[90.8488704930565, 85.8074631870151, 92.5086317980037, 88.2541207780087, 74.8938266589966, 69.4100255080021, 102.351110463016, None, 94.3422130960471, None, 95.3738378920464, None, 95.9103580870473, None, 98.0514187950278, None, 87.096994182041, 74.597642411031]"
C=C(CC)CN,"[None, 97.307820629979, 77.7276573029937, 90.2565019969826, 74.8053478899882, 110.162970004, None, 86.1036474349985, None, 100.108393296989, None, None, 77.5117942070037, None, 99.4802567879873, None]"
O=C(O)CC1CCC1,"[None, None, None, 86.3063328419683, None, None, None, None, 111.987766176012, 92.6272309989896, None, 97.7408018399916, None, None, 98.6757902500208, None, None, None]"
O=CCC1CCC1,"[None, None, 82.8569158690095, None, None, None, None, None, 88.7454603250167, None, 97.4232822860085, None, None, 98.6513173990113, None, None, None]"
NC(=O)CC1CCC1,"[None, None, None, None, None, None, None, None, 112.093187688031, None, 92.2130750590009, None, 96.5265719250253, None, None, 98.5791538640151, None, None, None]"
C1CO[C@H](C2OCCO2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7935125960012, None, 93.8791114540036, None, None, 92.9861661470108, None, None, None, None, 96.7104320620248, None]"
OCC12COCN1COC2,"[98.32689524601, 87.1013867450299, None, None, None, None, None, None, None, None, None, 105.387626514018, 92.7859907760169, None, None, None, None, None, None, None, None, None]"
C=CCON,"[None, None, 42.7440305530005, 56.2913223539864, 109.700495870991, None, 106.935063707999, 79.9942198109962, None, 82.4176595689949, None]"
C=C[C@@H]1OCC[C@H](C)O1,"[None, None, None, None, None, None, None, None, None, 109.746931537034, None, 109.087419578023, None, 94.3760985820329, None, 99.9910491140174, None, None, 101.672773234016, None, None]"
N#CCC1CC1,"[None, None, 91.1896078800167, None, None, None, 88.8126037880077, None, 106.13247969701, None, None, None, None]"
C1CCN2CCO[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 98.3438379890385, None, 98.3770959660259, None, 91.108659219007, None, 95.3399524060249, None, 93.1480634690301, None, None, 100.845716372035, None]"
O=C1CNCO1,"[None, None, None, None, None, None, 83.3570405419953, None, 92.3555196019979, 92.9824010930203, None]"
On1cc2ccccc2n1,"[61.2982166649723, None, None, None, None, None, None, None, None, None, None, 82.2030514909839, 120.690688497012, 111.549137385014, 111.39539768001, 111.033952495995, 112.792232714014]"
C1=NCCCCCCCN=1,"[None, None, None, None, None, None, None, None, None, None, 89.4307001529988, None, 98.4592996449967, None, 93.8395783869964, None, 93.6820736280017, None, None, None, None, None, None, None]"
N=CCC=O,"[None, 85.218859745003, 73.4505559590022, None, 89.5618495340065, 99.9521435560086, 85.4039748999994, None, 88.4812790360059]"
CC(C)(O)C(=O)C(=O)O,"[62.14284377898, None, 82.6084223049949, None, None, 81.7462249389958, None, None, None, None, None, None, None, None, 106.588051231019, None]"
N#CC1CCC(C#N)CC1,"[None, None, None, None, None, None, None, None, None, None, 89.5775372590204, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC=C(C=O)[C@@H]1C,"[None, None, None, None, 102.099479354009, None, None, None, None, 99.8780974940172, None, None, None, 79.6252445190003, None, 112.22872963201, 89.6296205060316, None, 100.757237603045, None, None]"
C=COCC(=C)C,"[None, 101.33391837398, 54.9352754049858, 96.3910299810108, None, 100.727744680012, 115.69634436603, None, 108.426652601014, 83.5867088360218, None, 110.821226945033, None, 88.8847673230216, None, None]"
CC1(C)CCC=CC1=O,"[77.6322759350383, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5010934020261, None, 81.4287053850128, None, 106.805796854005, 111.342059415002]"
C=C(C)C(=O)NC(C)(C)C,"[None, 100.321118848004, None, None, 96.2692932350328, None, 83.2007908009974, None, None, 108.401552241006, None, 88.6783168620078, None, None, 107.339179504013, 101.62884760402, None, None, None, None, None, None, None, None]"
CC(=O)[C@]1(C)CC=CCC1,"[83.4517944010057, None, None, None, None, None, None, None, None, None, 94.8178649180233, None, None, 99.7626358380234, None, None, 83.5465482600162, None, 108.013751679022, 107.918997820012, 84.2863813710388, None, 98.2020209550042, None]"
C[C@H](O)C1(C)CCCCC1,"[None, None, None, 84.3924303920207, None, None, None, None, None, None, 99.3045542680028, None, None, None, 102.88637564002, 97.771549781021, None, None, None, None, None, None, 97.332920989987, None, None, None, None, None]"
C=C[C@@H]1C=CC1,"[None, None, None, None, None, None, 109.676650528997, None, 106.52216278599, None, 110.312944654996, 110.310434618985, 90.2941525369946, None]"
O=C/C=C/[C@@H]1CC=CCC1,"[None, 98.2760670170313, None, None, None, None, None, None, None, None, 89.318376041997, 111.40543782402, 106.763753751004, None, 84.4671039630105, None, 108.094072830998, 108.301778310009, 83.4837973599963, None, 97.8945415449958, None]"
CCOC(=O)NCC1CC1,"[89.8072055530112, 93.1135504739746, 100.245190258982, None, 103.879722387009, None, None, None, None, None, 101.438712377036, None, None, 95.9097305780132, None, 107.79475103804, 91.2115706949969, None, 105.436572216037, None, None, None, None]"
Cc1ncc2ccccn12,"[111.409830387009, None, None, None, None, None, None, None, None, None, None, 86.9256842250098, None, None, 115.722072235001, 112.661710842023, 112.110130431024, 113.459902290005, 113.689570583996]"
Cc1cccc2cncn12,"[108.886616697995, None, None, None, None, None, None, None, None, None, None, 86.0710169670274, None, None, 113.410956588022, 111.935055420003, 113.00182072002, 115.592177872008, 115.676264078009]"
CO[C@@H]1CC=CCO1,"[85.4679808179804, None, None, None, None, None, None, None, 95.5664831550237, None, None, None, 85.9963433960019, None, 108.333781268999, 109.840430378012, 79.6585024960234, None]"
CO[C@@H]1C=CCCO1,"[84.612686050964, None, None, None, None, None, None, None, 95.9524011900125, None, None, None, 110.909078205025, 108.049519692003, 85.4842960520106, None, 96.9482579729951, None]"
CC(=O)OCCCC=O,"[94.7632716349828, None, 102.428294069963, 94.7488389279836, 89.0397620460227, 83.5120352649963, 84.7764659000142, None, 97.2406771670058, None, None, None, None, 99.0240577449976, None, 90.6273598160094, None, None]"
C1=CNNC1,"[None, None, None, None, None, 116.17764376901, 111.556039983996, 66.4764209330072, 72.0072852590078, 75.6449549320086, None]"
CC(C)[C@H](C)[C@H](C)CO,"[85.023076936998, None, None, None, None, None, None, 93.9657076959989, None, None, None, 92.5519299190014, None, None, None, None, 97.9742351880086, None, None, None, 97.6987587370264, None, None, 92.6592339580159, None, 102.567601068004]"
CC(C)[C@H](C)CCO,"[85.829426002031, None, None, None, None, 84.3290519830024, 94.0730117350134, None, None, None, 93.5088811440466, None, None, None, None, 98.6431597820319, None, None, 95.5878184610412, None, 92.561342554049, None, 102.845587555051]"
c1cnc2c(c1)COC2,"[None, None, None, None, None, None, None, None, None, None, 112.609627595012, 106.947613888039, 110.412091077031, 80.8463770330205, None, 81.5692674010146, None]"
C1=CCC=CCC=CC1,"[None, None, None, None, None, None, None, None, None, 106.23476366402, None, None, None, None, None, None, None, None, None, None, None]"
C1CCOCOCC1,"[None, None, None, None, None, None, None, None, 97.6485580170105, None, 100.832538682997, None, 95.7660310170193, None, None, None, None, None, None, None]"
C1CCCOCCC1,"[None, None, None, None, None, None, None, None, 92.8581543110487, None, 94.0541864650253, None, 94.8053147380193, None, 92.5795403150387, None, None, None, None, None, None, None]"
C1=CC=CCCCC=C1,"[None, None, None, None, None, None, None, None, None, 99.3823653840204, None, 90.9856674549965, 105.368173734996, 81.541657005013, None, 97.1647485780192, None, None, None, None, None]"
C1CCCOOCC1,"[None, None, None, None, None, None, None, None, 92.9485156070346, None, None, None, 93.8703263280257, None, 91.8867703790043, None, None, None, None, None]"
C1#CCCCCCCC1,"[None, None, None, None, None, None, None, None, None, 86.6414226480141, None, 97.0511694490206, None, 94.4482621170291, None, 91.0289655760299, None, None, None, None, None, None, None]"
C1CN2CCNC2=N1,"[None, None, None, None, None, None, None, None, None, 88.3695824340026, None, None, None, None, None, 91.8861428700059, None, 94.3466056590004]"
C1CCCOCOCC1,"[None, None, None, None, None, None, None, None, None, 99.5517928140207, None, None, None, 97.8951690540299, None, 96.4820187860308, None, 98.5879389900286, None, None, None, None, None]"
c1n[nH]c2c1CNC2,"[None, None, None, None, None, None, None, None, None, 115.069462875043, 105.558308962051, 83.5333705710495, None, 91.0252005220394, 79.3623182480221, None]"
C1CCCCOCCCC1,"[None, None, None, None, None, None, None, None, None, None, 91.6677697380222, None, 94.3930413250258, None, 95.9153781590346, None, 95.7729336160375, None, 89.8442285840248, None, None, None, None, None, None, None, None, None]"
C1CCCCOCCC1,"[None, None, None, None, None, None, None, None, None, 94.9163838310243, None, None, None, 92.3693248000344, None, 94.6917356090207, None, 91.9432461890401, None, None, None, None, None, None, None]"
Cc1nnc(N)nc1N,"[102.115167078969, None, None, None, 112.989270540016, None, None, None, None, 90.2307741280119, None, None, 105.297265217997, None, None, None]"
CCOC1=NCCOC1,"[90.0475415000465, 80.5677630370106, 102.416371398994, None, None, None, None, None, None, 101.352116134934, None, None, 96.1287312189953, None, 88.2936538450516, None, None, None, 84.7582681390602, None]"
C[C@H](O)CNCCO,"[None, None, None, 85.5093964120186, 84.7281477069935, 81.0622401290106, 96.6338759640041, 101.004476149027, None, None, None, 103.598598355005, 92.4948266000029, None, 92.7094346779961, 91.4042159580099, None, 92.6454287600151, None, 105.753464261022]"
CO[C@@H]1CCCCO1,"[89.5511818810156, None, None, None, None, None, None, None, 95.646804307035, None, None, None, 99.7726759820337, None, 98.0840492630167, None, 98.6331196380216, None, 95.9379684830132, None]"
CO[C@@H]1CCC[C@H](OC)O1,"[84.6509641000457, None, None, None, None, None, None, 84.6421789739966, None, None, 96.3031787210186, None, None, None, 100.323001375035, None, 97.2306370230312, None, 100.331786501013, None, None, 96.316356410021, None, None]"
CCCO[C@@H]1CCCCO1,"[90.0883295850149, 85.7509873769793, 90.7986697729693, None, None, None, None, None, None, None, 99.944613447992, None, None, 98.1028745330049, None, 93.7140765869922, None, None, 99.8209941750187, None, 98.0526738129889, None, 98.6011166789954, None, 95.8814926730131, None]"
Nc1ccnn2cnnc12,"[116.771267283027, None, None, None, None, None, None, None, None, None, None, 96.6420335810191, None, None, 108.891009261019, 119.82158853203]"
CC(=O)C(=O)CCC(C)C,"[None, None, 73.9500531229896, None, None, 81.2191173789712, 85.7836178450039, 87.3906683940129, None, 93.4273049740028, None, None, 86.7173512370007, None, 97.9208969230006, None, 95.162994868008, None, None, None, None, None, None]"
CC(=O)c1cn[nH]n1,"[88.7900134640469, None, 104.740664735011, None, None, None, None, None, 94.5812940250142, None, None, 119.270008121032, None]"
C=C1C=c2ccccc2=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.389500753017, None, 115.996921176985, 110.814951855013, 110.434053892011, None, None, None]"
CC[C@H](C)N1CCOCC1,"[89.1803240620245, None, None, None, None, None, None, None, None, None, 100.166124125039, None, None, 96.9168825230743, None, None, 99.9734788620618, None, None, 90.4096141930598, None, 95.8507447320551, None, None, None, None, None]"
NC12CCC(N)(CC1)C2,"[96.7342774040359, None, None, None, None, None, None, None, None, None, 98.7297560240273, None, None, None, None, None, None, None, None, None, None, None, 103.796891199004, None]"
C=C(C#N)C(=O)OCCC,"[None, None, None, 97.4213997590133, None, 101.905579072999, 97.787237506017, None, 90.6907382249921, 113.029431116022, None, 96.1613616870199, None, 97.7953951230321, None, 100.376339640008, None, None]"
COCCC(C)(OC)OC,"[None, 84.5511901690123, 86.0741545119838, 86.3138629500207, 87.2770892650143, 88.1882323329967, None, None, None, 95.2382959480319, None, None, 92.5531849370339, None, 98.4806349510142, None, 100.407087581037, None, None, None, None, None, None, None, None]"
COc1ccccc1C#N,"[71.3747561869997, 103.558437778999, None, None, None, None, None, None, None, None, 97.477875569049, None, None, 111.396652698007, 110.993164411026, 112.790977696017, 112.730736831991]"
C[C@@H]1CCC=CC1=O,"[None, None, None, None, None, None, None, None, 100.574632484006, None, None, None, 97.4772480600149, None, 82.5293561710161, None, 107.804163673017, 111.462541143019]"
C=C(C)[C@@H]1CCCC(=O)C1,"[None, 97.8581460230163, None, None, None, None, None, None, None, None, 109.25810202602, None, 88.065868078056, None, None, None, 97.647302999085, None, 97.208674208051, None, 89.4275626080423, None, 89.9264322630669, None]"
CCOC1=C(C)C(=O)[C@@H]1C,"[89.409992356051, 63.4235896479924, 108.920502184016, None, None, None, None, None, None, None, None, None, None, 94.898813579033, None, 87.6347693950386, None, None, None, 98.1719005230446, None, None]"
C/C(C#N)=C(/C)C#N,"[None, None, None, None, None, None, None, 86.4970955780218, None, None, None, None, None]"
C[C@@H]1CN2CC[C@@H]1[C@@H]2C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4069670520497, None, 96.5541823210269, None, 97.7721772900194, None, None, None, 99.2681587460234, None, None]"
CC(C)(O)[C@H](O)C#N,"[87.1346447220172, None, 99.0253127630301, None, None, None, None, None, None, None, None, None, None, 105.017396204026, None, 104.70866177602]"
C#CC[C@H](N)C(=O)O,"[None, 125.744645982986, None, None, None, None, 112.246299884002, 131.665193398019, 88.9977189430218, None, None, 100.543884543013, None, None]"
CCC[C@H](C)NCCO,"[88.3143616419637, 87.3925509209725, None, None, None, 85.4014648640057, 80.5257199340097, 98.1668804509859, 100.044387379025, None, None, 96.1268486920001, None, 97.0524244670174, None, None, 100.016149474025, None, None, 93.0614672269991, 90.5746490599998, None, 92.510514324999, None, 104.888129349995]"
CCC(CC)NCCO,"[None, 80.4504188539858, None, None, 82.2990603679912, 85.672548751999, 80.4585764710009, 98.0470262319318, None, None, None, None, None, 91.6878500260072, None, None, None, None, None, 92.2839835760002, 90.4899353449997, None, 92.4935715820061, None, 105.24957453401]"
CC(C)=COCC(C)C,"[101.847220736039, None, None, 99.0215477090396, 59.0366742290106, None, 89.2035418950015, None, 85.3914247200311, None, None, None, None, None, 106.833407250006, 94.3233878260233, None, 96.177049412016, None, None, None, None, None, None]"
N=C(N)CC(=N)N,"[None, 105.484890409022, 92.7157097679803, None, None, None, 95.6141738390103, None, None, None, None, None, None, None]"
CO[C@@H]1CNC(=O)NC1=O,"[87.4339665149749, None, None, None, None, None, None, None, None, None, 96.3834998729941, None, None, None, 90.9875499819918, None, 108.69271641702, 119.545484572014]"
Cc1cc(N)c(O)cc1C,"[103.250330859993, None, None, 105.826882814015, None, 113.025666061996, None, None, 102.996817223991, None, 88.7711881940231, None, None, 110.93543358303, 82.3003153860237, None, 74.9766578470015, 111.215302597001, 89.1953842780221, None, None]"
Cc1cccc2nnnn12,"[112.006591445965, None, None, None, None, None, None, None, None, None, None, 88.5735228589871, None, None, 114.179655113007, 111.868539465992, 115.228222651999]"
CC(=O)OC(C#N)C#N,"[99.3917780190323, None, 103.517022185033, 71.9784198450094, None, None, None, None, 97.4025744890251, None, None, 84.2788512630221]"
NCCOC1CCCC1,"[None, 79.6264995369972, 86.2831150089913, 84.6754369509839, None, None, None, None, None, 100.774180346002, None, 91.1061491830133, None, 93.981395420995, None, 92.4283106460282, None, None, None, None, None, None, None, None]"
O=CNC(=O)/C=C/C(=O)O,"[None, None, None, None, 101.939464559021, None, 106.898668185984, None, None, 95.9624413339871, 121.568573587971, None, 113.933044075988, 116.326363402009]"
CC[C@H](C(N)=O)C(C)(C)C,"[88.8759821970082, None, None, 100.521921728033, None, None, 84.8454918899826, None, None, 100.20189213802, None, None, 97.0241865620174, None, None, 112.529933952035, None, 99.9628112090174, None, None, None, None, None, None, None, None]"
CC(=O)N/C=C\C(=O)O,"[91.5259527039879, None, 92.1170661819222, 121.332630203996, None, 115.270265754964, None, 113.455509727016, 96.6194432570048, None, None, None, 114.538590261028, 115.14539146403, 113.28043471603]"
C=C1C(=O)NN=C1C,"[None, None, None, None, None, None, 107.649796459014, None, 110.061941055023, None, 99.6716470330391, 86.3389633100286, None, None]"
NC[C@@H]1CCCCO1,"[89.5423967550378, None, None, None, None, None, None, None, 99.2524710210273, None, 91.3841356700249, None, None, 99.2794539080305, None, 97.4640703710125, None, 98.8031745770202, None, 94.9854098210283, None]"
CC(=O)[C@H](C)CC(=O)O,"[83.0250882809773, None, None, None, None, 92.9121200849838, None, 109.85298055798, 94.6063943850222, None, None, None, 99.7162001719979, None, None, 90.2690521770223, None, 111.142511553006]"
CC(=O)N[C@H](C)C(C)=O,"[90.9411143159663, None, 100.697624247874, None, None, None, 87.6837150969864, None, 97.2965254679718, None, None, 109.787719621967, None, 102.716320700985, None, None, 94.8473578409845, None, None]"
C[C@]1(CO)COC(=O)N1,"[None, None, 97.3642964400148, None, None, None, None, None, None, 102.265141730019, None, None, 92.3937976510083, None, 104.305173489005, 95.6085262580246, None, 106.598718884028]"
CC(C)COC(O)O,"[89.179069043992, None, 85.4704908540098, None, 94.4068465229909, 105.644905203975, None, None, None, None, 96.1387713630056, None, None, None, 95.1209517650072, None, 96.2071698440113, None, None]"
Cc1nnn2ccccc12,"[111.300643821035, None, None, None, None, None, None, None, None, None, None, 89.9050969570138, None, None, 116.345816181031, 113.807542276019, 112.217434470003, 113.120419921006]"
O=C1NC(CO)(CO)CO1,"[None, None, None, None, None, None, None, None, None, None, 107.055545436016, None, None, None, None, None, None, 96.1230836380096, None]"
CN(C=O)CCN(C)C=O,"[96.5679875190277, 97.4872882040609, None, 98.0081206739944, 76.6383016790153, None, None, None, None, 91.4845371100568, None, None, 90.9442518610297, 94.305817574032, None, None, None, None, None, None, None]"
CNN=O,"[67.8192901930054, 47.8532088309957, None, 90.8589106370134, None, None, 81.6094279770024]"
CN(C(N)=O)C(=O)C(N)=O,"[101.372823932024, None, 102.316597467996, None, 98.8144697389917, None, None, 102.885748130986, None, 98.139270055127, None, None, 111.285583605037, None, 117.20989607399, None]"
O=C(O)Cc1cc[nH]c1,"[None, 110.887742899043, 83.4448918020232, 103.143026821014, None, None, None, None, None, None, 80.3569200130435, None, 118.021892720044, 117.999929905064, 94.9145013040647, 118.158062173057]"
Cc1ccncc1NC=O,"[103.40909063702, None, None, None, None, None, None, 85.8338185650199, None, None, 91.3784880890035, None, None, 111.931290366012, 106.525300331035, 106.455646832033, 97.2977804860043, 92.467216204037]"
O/N=C/CCC/C=N/O,"[62.5651573359838, None, 99.9810089700071, 74.7469895530107, None, None, None, None, 82.1359080280107, 103.486901753002, 83.7799816080332, None, 97.6391453820342, None, None, None, None, None]"
Cc1cccn2nnnc12,"[109.002705862987, None, None, None, None, None, None, None, None, None, None, 88.2127051840063, None, None, 112.246299884002, 114.062310930018, 116.652668082006]"
COc1cc(C)c(N)cn1,"[67.2432369310152, 103.812578924, None, None, 104.564962215026, None, 106.050276017986, None, None, None, 96.87170187501, None, None, 113.350715724031, 91.1274844889952, None, None, 87.5933538010362, None, 106.325752469004]"
O=C(O)C1=CCCCN1,"[None, 111.83339896201, 107.586418049996, None, None, None, None, None, None, 96.8867620910076, 110.466056851038, 72.9767866640213, None, 98.5032252750285, None, 86.1249827410338, None, 83.5088977200042]"
Cc1ccc2nnnn2c1,"[106.581776140964, None, None, None, None, None, None, None, None, None, None, 90.4711100750115, None, None, 111.916857659013, 114.815949239006, 116.408567081015]"
Cc1ccn2nnnc2c1,"[105.030573892957, None, None, None, None, None, None, None, None, None, None, 89.7971654090009, None, None, 114.14388709999, 116.124933013018, 115.031812334996]"
C[C@@H]1CN=C(N)NC1=O,"[None, None, None, None, 107.889504897015, None, None, None, None, 101.297522852, None, None, None, 86.7637869029905, None, 97.5230562170063, None, 104.087427866019]"
CCCCC[C@H](C)CO,"[89.1345159049975, 86.6884858229666, 86.9777674719853, 86.6960159309476, None, None, None, 95.1366394900032, None, None, None, 97.0505419400222, None, 96.3985600889918, None, 96.516531781015, None, 96.1180635660222, None, None, 98.9675819349975, None, None, 93.9148794670203, None, 103.52204225702]"
CCOC(=O)NNC(C)C,"[90.1240975980316, None, 101.282462636039, None, 85.4522930929844, None, 68.6971752840183, 86.3458659090112, None, 101.483265516031, None, None, 96.0923356970515, None, 79.0686440360502, 84.9728762170534, 93.1800664280563, None, None, None, None, None, None]"
CCOC(=O)NN=C(C)C,"[89.8668189080034, 92.4785113659728, 98.8615329139799, None, 86.8861511580026, None, None, 93.7969077749971, None, 101.465695263968, None, None, 95.7666585260177, None, 90.6204572169912, 86.8403430010112, None, None, None, None, None]"
CCC(CC)c1ncc[nH]1,"[None, 77.5682700169859, None, None, 107.796633565, None, None, None, None, None, None, None, None, None, None, 86.275584901046, None, None, None, None, None, 115.428398023029, 119.116895925026, 94.265029489028]"
O=C(O)C[C@@H]1CCC(=O)O1,"[None, 112.731364341025, 95.7214778780248, None, None, None, None, None, None, None, 113.326242873022, 94.4018264510036, None, None, 98.8471002069807, None, 93.6337554350166, None]"
N#CCCNC(N)=O,"[None, None, 79.6472073339806, None, None, 103.330652012075, None, 94.3158577180067, None, 94.6208270920214, None, 106.23852871801, 110.02491802401, None]"
NCC#Cc1cnc[nH]1,"[72.054348433996, 108.053284745994, None, 147.216748944992, None, None, None, None, None, 100.358769388016, None, 77.9861910110009, None, None, 115.348704380016, 93.9054668320084]"
CC(=O)C[C@H](C)C(=O)O,"[85.1648939710323, None, 84.0473004420003, None, None, None, None, 110.398285878995, 94.873713219025, None, None, 89.4539179860115, None, None, 101.103622571026, None, None, 113.314320202016]"
CNC(=O)OC,"[97.6090249500033, 103.998321587995, None, 100.646168510004, 92.3072014089772, 93.1907340809937, None, None, None, 97.9560374269475, None, None]"
CC(C)[C@H](O)[C@H](N)C(=O)O,"[87.7552511230198, None, None, None, None, None, None, None, 112.737639431009, None, None, None, 94.3604108570368, None, None, None, None, 105.297892727031, None, 103.093453610032, None, None]"
CC(=O)Nc1cn[nH]c1,"[89.3779893969892, None, 84.2073152369887, 115.751565157998, None, None, None, None, None, 96.9727308240046, None, None, None, None, 99.7143176450027, 118.741018034012]"
CN1CCCN(C)CC1,"[78.9556924159786, None, None, None, None, None, None, None, None, 89.8266583319978, None, None, 88.2208628010214, None, 95.5037322550038, None, None, None, None, None, None, 88.6663941910023, None, None, None]"
CCOc1cccnc1C,"[89.0604698429704, 68.7216481349922, None, None, None, None, None, None, 100.931057595963, None, 101.637005220999, None, None, 94.7726842699947, None, 110.175520184022, 111.907445024001, 107.093195975992, 90.5106431420187, None, None]"
COC(=O)CCCCC=O,"[93.4630729869839, 101.267402420005, None, 94.1821983010231, 85.845113727027, 88.8665695620319, 82.6943910379918, 84.410000644012, None, 98.2133161170114, None, None, 91.0333581390188, None, 96.1563416150326, None, 95.5972310960531, None, 87.4709895460241, None, None]"
NCCc1cc[nH]c1,"[86.9457645129591, 71.0741793760095, 107.354867228974, None, None, None, None, None, 98.1449176360057, None, 89.9370999160043, None, 88.4875541260258, None, 117.178520623998, 117.731356053029, 94.1564704320167, 118.068328386034]"
C#CC(O)(C1CC1)C1CC1,"[None, 115.208769873013, 80.2527535190212, 79.9101336049945, None, None, None, None, None, None, None, 131.311278322021, 106.946986379041, None, None, None, None, None, None, None, None, None, None]"
C1CCN2CCCO[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 86.99847526904, None, 88.3934277760137, None, 80.3236620360205, None, 80.3155044190411, None, 89.5129038320409, None, 84.1953925660188, None, None, 89.1320058690395, None]"
C1C[C@@H]2COCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 94.3409580780146, None, 95.3393248969909, None, None, 94.3905312889965, None, 94.5285832690046, None, 97.3222533370139, None, 96.0007193829975, None]"
OCCC[C@H](O)[C@H](O)CO,"[97.5393714510008, 88.2378055439429, 91.6734173189723, None, None, None, None, None, 96.5661049919611, 106.448744232979, 92.984911129014, None, 97.277072689021, None, 96.3583995129862, None, None, 105.379468896967, None, 105.935441870991, 93.2440723460017, None, 103.571615467966]"
C1CN2CCOC2=N1,"[None, None, None, None, None, None, None, None, None, 89.1658913550253, None, 92.4992191630275, None, None, None, 96.230387677024, None]"
c1nnc2n1CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 116.829625620022, 95.3267747170226, None, 98.3043049220313, None, 97.3718265480314, None, 97.8819913650275, None, 91.260516397016, None]"
C1=C[C@@H]2CCN2N1,"[None, None, None, None, None, None, None, None, 112.706263981017, 116.004451285037, None, 100.498076386021, None, 96.0509201030134, None, 73.8396115390187]"
O=C(O)C[C@@H]1C=CC(=O)O1,"[None, 113.228351468983, 96.1732843580255, None, None, None, None, None, None, None, 113.559048712004, 94.8950485250425, None, None, 116.18454636801, 119.322091368007]"
COC(=O)C(C#N)=C(C)C,"[94.7544865089693, None, None, 98.8182347929822, None, None, None, None, None, 98.1700179960137, None, None, 85.6323881760291, None, None, None, None, None]"
C[C@H](C(=O)O)[C@H](N)C(=O)O,"[None, None, None, 110.761613590005, None, None, None, None, 111.017637262, 100.506861512071, None, None, None, 113.547753550033, None, 99.3039267590401, None, None]"
C1=C[C@@H]2O[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, 104.731252100035, 105.082029631041, None, None, 97.0467768860317, None, 96.3715772020242, None, 82.5676342200265, None]"
C1=CCC2(CC1)COC2,"[None, None, None, None, None, None, None, None, None, None, 108.082777669027, 108.004966553009, 83.3764933210175, None, 97.3900243090211, None, 83.2007908010331, None, None, None, None, None]"
C1=C[C@]2(CCCCO2)OC1,"[None, None, None, None, None, None, None, None, None, None, None, 114.264996337006, 115.419612897015, 99.4193884150339, None, 97.9961980030245, None, 98.6952430290074, None, 95.4340787560013, None, 80.3255445630157, None]"
C1=CN2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, 119.317698805019, 115.949230493034, 97.5475290680158, None, 95.2753189790098, None, 96.7455725660074, None, None, 99.0202926910071, None]"
C1=C2CCC[C@H](CN1)N2,"[None, None, None, None, None, None, None, None, None, None, 102.521792911013, 91.7054202780341, None, 96.6043830410072, None, 95.7616384540304, None, None, 89.0234468120282, None, 78.913021804015, 93.6092825840071]"
C1COCOCCOCO1,"[None, None, None, None, None, None, None, None, None, None, 92.487924001056, None, None, None, 97.0285791250776, None, None, None, None, None, None, None]"
N#CCC1=CCCC1,"[None, None, 97.67303086802, None, None, None, None, None, 79.3535331220086, None, 112.698733873036, 83.8176321480095, None, 95.3562676400194, None, 84.5398950070051, None]"
C=COCCN,"[None, 102.42452901608, 68.8415023540463, 82.8908013550667, 88.5860730390624, 115.563939967079, None, 108.442340326082, 97.8368107170702, None, 90.6461850860689, None, 99.6208188040604, None]"
C1=C[C@@H]2OCC=C12,"[None, None, None, None, None, None, None, None, None, 109.736263884025, None, 73.3696072980283, None, 112.881338992003]"
C1=NC=NC2(CCC2)O1,"[None, None, None, None, None, None, None, None, None, None, 103.968828664998, None, None, None, 98.9813871329983, None, None, None]"
C1=CC2C=CC=CC2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 61.6772321010141, None, None, None, None, None, None, None]"
C=C1CCCC(=O)C12CC2,"[None, None, None, None, None, None, None, None, None, None, None, 110.397658370032, None, 84.006512357032, None, 97.6416554180279, None, 88.4241757170074, None, None, None, None, None]"
CC1=CCCC(=O)C12CC2,"[100.847598899031, None, None, None, None, None, None, None, None, None, None, 87.9817818720186, None, None, 109.114402465026, 82.5613591300423, None, 88.8144863150207, None, None, None, None, None]"
Cn1cnc2cccnc21,"[94.9013236150266, None, None, None, None, None, None, None, None, None, None, 93.9594326060148, None, None, 114.000187539032, 112.233122195035, 112.607117559018, 107.378085062022]"
O=CC1CCCCCCC1,"[None, 79.6352846630107, None, None, None, None, None, None, None, None, 88.3206367320192, 78.8941965340269, None, None, None, None, None, None, 93.1813214460175, None, None, None, None, None, None, None]"
C1=C[C@@H]2O[C@@H]2CCCC1,"[None, None, None, None, None, None, None, None, None, None, 104.386749659013, 104.708034267022, None, None, 95.6311165820389, None, 96.4073452150409, None, 96.4744886780141, None, 82.6561129890171, None]"
CC(=O)OC(=O)CC#N,"[96.2523504919686, None, 96.7386699670248, 95.1234618009651, None, None, None, None, 96.4594284620165, None, None, 89.4978436160076, None]"
CCO/C=N/NC=O,"[90.2583845240136, 69.3598247879861, 102.768403948032, None, None, 83.9500365470319, None, 101.611277352029, None, None, 96.2335252220161, None, None, 91.7462083630025, 95.2922617220027]"
CCCCN=C(C)C,"[89.2167195839683, 88.4097430099725, 75.7924195470108, 73.6977945049844, None, 87.7094429659928, None, 99.9621836999476, None, None, 97.1578459790009, None, 98.9274213590276, None, 83.6218493400044, None, 90.8306727319955, None, None, None, None, None]"
CCC(=O)C1CC1,"[84.7545030849626, 84.5361299529433, None, 95.9894242209903, None, None, None, 100.334924046005, None, None, 89.6509558120134, None, None, None, None, None, None]"
CCC(=O)C1CCC1,"[84.6679068430029, 83.5026226299844, None, 84.8448643809842, None, None, None, None, 100.321118848004, None, None, None, None, None, None, None, 98.7341485870162, None, None, None]"
CC(C)C(=O)C1CC1,"[79.2054409980258, None, 81.9376151839763, None, 94.7318961849907, None, None, None, None, None, None, 86.5824368020203, None, None, None, 103.738532862008, None, None, None, None]"
CC(=O)CN1CCOCC1,"[85.1460687010085, None, 76.1814751270273, 74.9051218209681, None, None, None, None, None, None, 94.0899544780063, None, None, 82.1879912750219, None, 92.515534397022, None, 95.6995150630089, None, None, None, None, None]"
CC(=O)C=C1OCCO1,"[84.8053313140127, None, 104.192849378003, None, None, None, None, None, None, 95.8262718810099, None, None, 115.037459916017, None, None, None, None]"
O=C1COC1,"[None, None, None, None, None, 83.4066137530485, None, None, None]"
OCc1cnccn1,"[86.0446615889869, 97.7533520199956, None, None, None, None, None, None, 104.367296880026, 77.5149317519066, None, 106.31947737902, None, None]"
O=C(O)Nc1cnccn1,"[None, 112.029809278977, 97.7433118760209, None, None, None, None, None, None, None, 113.796247114012, None, 111.373434864994, None, None]"
NC(=O)Cc1cnccn1,"[104.287603237013, None, 78.266060024972, None, None, None, None, None, None, None, 115.972448326011, None, 88.3727199789947, None, 107.081273305023, 107.491036682022, 107.069350634017]"
O=C1CCC[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, None, 88.4505310950122, None, 96.2799608880059, None, 94.9766246950148, None, None, None]"
C1=C[C@@H]2O[C@@H]2CC1,"[None, None, None, None, None, None, None, None, 108.058304818017, 106.348342793018, None, None, 91.6752998460388, None, 78.9080017320277, None]"
C1COC(C2OCCO2)O1,"[None, None, None, 82.8192653290689, None, None, None, None, None, None, None, None, None, None, None, 94.2725595970446, None, None, None, None, None]"
CCCC(=O)C1CC1,"[89.2537426150175, 82.843110670973, 84.5982533440005, None, 95.7923863949884, None, None, None, 100.099608170922, None, None, 97.4684629340014, None, 90.1868484980158, None, 104.477738463997, None, None, None, None]"
NC(=O)C[C@H](N)CC(=O)O,"[102.28271198201, None, 87.3768631959764, None, None, None, 94.9119912679997, None, 110.244546173955, 114.369162831028, None, 93.6306178900246, None, None, 102.086929174005, None, 91.288754302016, None, 110.442839018025]"
O=C(O)CCCC(=O)NO,"[None, 111.542862294958, 96.1983847180335, 87.0072603949822, None, 90.5947293479848, None, 80.5376426049796, 76.6790897640194, 113.078376818005, 91.48892967301, None, 96.1218286200127, None, 91.7148329130104, None, 87.8776153779962, 79.0190708250326]"
C1CC(=C2CCC2)C1,"[None, None, None, None, None, None, None, None, None, 98.8477277160148, None, 85.0544523870258, None, None, None, None, None, None, None, None, None]"
N=C(N)CC(=O)O,"[None, 105.830647868005, 93.2578775439669, 92.0116446699744, None, 113.871548194, 97.1584734879994, None, None, None, None, 114.298254313993]"
CC(=O)N(O)C(C)=O,"[92.6253484720657, None, 77.9071248769865, 77.7226372310242, None, None, None, 97.2080466990525, None, None, None, None, None, None]"
O=C1OC(=O)c2c[nH]cc21,"[None, None, None, None, None, None, None, None, None, None, None, 119.750052506033, 102.83366488401, None]"
CC(=O)c1ncncn1,"[None, None, 88.7749532479779, None, None, None, None, None, None, 93.6550907409984, None, None, 106.81771952501, None]"
COC[C@H](O)C(=O)O,"[86.2944101709628, 88.7517354150008, None, None, None, None, 112.571349546001, 96.5792826809992, None, None, 95.8074466109861, None, None, 105.351858501002, None]"
CC(=O)C1CCCCCC1,"[84.9490308749709, None, 80.5533303300113, None, None, None, None, None, None, None, 94.8743407280234, None, None, 83.3187624930206, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C#CCCC)CCC,"[None, 134.104948389995, None, 122.632828851995, 74.6560007479907, 90.9028362670273, None, None, 89.3045708439962, 111.059680365001, None, 85.0136643020217, None, 98.4467494649927, None, 100.610400497023, None, None, 85.5031213219987, None, 97.0279516160079, None, 100.037484780007, None, None]"
C1=NC[C@@H]2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, 109.285084913023, 84.1062862880298, None, None, 98.4442394290347, None, 97.3843767280354, None, 99.5988559890089, None, 90.7183486210294, None]"
C[C@@H]1CN(C)NC1=O,"[None, None, None, 62.0160869610147, None, None, None, None, 100.952392902016, None, None, None, 92.0229398320172, None, 94.8931659980115, None, None, 75.3751260619943]"
Cc1ccccc1C1C=C1,"[101.238537006007, None, None, None, None, None, 103.140516784984, None, None, None, None, 90.1975161510246, None, None, 110.572733381018, 111.17137696704, 110.941708673014, 110.445976563017, 89.3026883170009, None, None]"
CC(C)[C@](C)(O)C(N)=O,"[87.6422995031267, None, None, None, None, None, 102.297144689116, None, None, None, None, 95.3612877121138, None, None, None, 99.8053064501297, None, None, 102.331030175102, 113.381463665132, None]"
NO[C@@H]1CCCCO1,"[60.9894822370027, None, None, None, None, None, None, None, 84.6722994060275, None, None, 101.560449123014, None, 100.156711490027, None, 99.3340471909997, None, 95.2627687990058, None]"
CCCC/C=C/C#N,"[89.2229946739881, None, 72.3323349210076, 103.517022184997, None, None, None, 100.323628884034, None, None, 96.7913807230344, None, 97.6253401840334, None, 80.728405341033, None, 108.008731607035, 105.648042749038]"
O=c1cnnc2cc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 119.160194046024, 80.5301124970343]"
Cn1c(=O)[nH]c(=O)[nH]c1=O,"[None, None, None, None, None, None, None, None, None, None, 96.6947443370644, None, None, None, None]"
Cc1cnnc2ccnn12,"[111.134981444989, None, None, None, None, None, None, None, None, None, None, 87.9422488050114, None, None, 112.110757940023, 120.909061629031, 115.65806631702]"
CCC(O)(CC)C(C)(C)O,"[None, 79.5066453180144, 95.7290079860058, None, None, 77.723892249021, 80.41088578705, None, 94.7638991440169, None, None, None, None, None, 103.326886958049, None, None, None, None, None, None, None, None, None, None, None, 103.298649053049]"
C1=CCCCCC=CC1,"[None, None, None, None, None, None, None, None, None, 106.202133196031, 105.329895686021, 89.1407909950173, None, 94.6503200150183, None, None, None, None, None, None, None, 81.4406280560183, None]"
C1=C[C@@H]2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 112.010984009025, 112.175391367038, None, 96.9815159500181, None, 97.5632167930119, None, 97.0674846830151, None, 96.3270240630297, None, None, 86.3446108910144, None]"
CCCN(CCO)CCO,"[89.4225425359837, 76.8466346669887, 77.6743190380035, 79.6622675500139, 80.796803822003, 96.0157795989951, None, None, None, 100.650561073029, None, None, 96.4236604490354, None, 94.9609369700188, None, 90.6430475410055, None, 92.3184965709131, None, 101.254224731003, None, None, None, None, None]"
C/C=C/[C@H](O)CO,"[101.647672874008, None, None, None, None, 98.2396714950162, 87.1271146140006, None, None, 106.077886414023, 108.747937209024, None, 105.218826593016, 93.7868676310224, None, 103.641268967004]"
C=C[C@H](C)OC(C)=O,"[None, None, None, None, 101.23728198801, 94.3648034200258, None, 109.799014784045, None, 107.338551995015, None, 101.863535970034, None, None, 97.3203708100186, None, None]"
COc1ccc(C)cc1C,"[65.043190377041, 102.237531334053, None, None, None, 103.032585237007, None, None, 105.220709120047, None, 96.4098552510346, None, None, 110.418366167051, 110.947983763069, 89.0642348970322, None, None, 110.741533302055, 89.6409156680744, None, None]"
CCOC(=O)/C=C/C(C)=O,"[None, 96.5196693259714, None, None, 102.405703745949, None, 95.22888331302, 74.3102432889719, None, 101.603747244012, None, None, 95.4516490080283, None, None, 107.53056974903, 94.019045961007, None, None]"
C#CC1CC1,"[None, 133.476811880976, None, None, None, 129.563038247994, 97.7734323079984, None, None, None, None]"
O[C@@H]1CCCC12CC2,"[None, None, None, None, None, None, None, None, None, 103.179422343029, None, 95.6963775180168, None, 95.2702989070225, None, 93.0526821010212, None, None, None, None, None]"
CC(C)=Cc1ccncc1,"[96.5297094700174, None, None, 113.968812089004, None, None, None, None, None, None, 85.350636635027, None, None, None, None, None, 102.166622817018, 112.310305802054, 105.851355665025, None, None]"
ON1CCCCCC1,"[61.4193259020232, None, None, None, None, None, None, None, 70.073930030038, 94.0843068970205, None, 94.9690945870339, None, 94.2217313680303, None, None, None, None, None, None, None]"
C=C(C)CC/C=C/C,"[None, 98.3049324309584, 96.6043830409715, 61.9583561329821, 99.2675312369893, None, 101.419887107013, 110.436563928005, None, 88.116696306999, None, None, 86.1281202859902, None, 83.2792294260134, None, 106.723593174998, 106.405446112017, 86.7512367229865, None, None]"
CC[C@@H]1C=CNC1=O,"[89.8825066330351, None, None, None, None, None, None, None, 99.4501363560276, None, None, 96.7392974760233, None, None, 115.552644805036, 114.937685985019, 93.7956527570359]"
CN(C)C1=NC=CC=CC1,"[73.3231716319672, None, 96.2059148259788, None, None, None, None, None, None, None, 89.9201571730114, None, None, None, None, None, 103.919882963014, 109.172760801985, 106.532830439016, 109.163975676008, 79.4307167290278, None]"
CCOC1COC1,"[87.6749299710443, 85.4554306379765, 88.6500789570078, None, None, None, None, 101.431809778018, None, None, 93.6776810650127, None, 96.1619891960184, None, None, None, None]"
C=CCOC1COC1,"[None, 96.7788305430305, 71.4324870149609, 89.4087373379829, None, None, None, None, 110.714550415017, None, 107.213677704009, 80.9731338510215, None, 97.2576199099987, None, None, None, None]"
CCOC(=O)NCN(C)C,"[89.9866731270218, 93.3181184079575, 100.200637119988, None, 103.370812587974, None, None, None, None, 101.450635048006, None, None, 96.0164071079935, None, 107.149044276994, 92.3122214810359, None, 93.0802924969872, None, None, None, None, None]"
C[C@H](C#N)NO,"[None, None, None, None, 65.2810162880112, 102.557560924029, None, None, None, 81.382269719023, 74.777109985006]"
C[C@@H]1CCCC(C)(C)[C@@H]1C,"[None, None, None, None, None, 83.7806091169603, None, None, None, None, 99.3189869750021, None, None, None, 96.6420335810191, None, 96.316356410021, None, 96.8045584120012, None, None, None, None, None, None, None, None, 98.0903243530009, None, None]"
CC(C)=C1CC[C@H](C)C1=O,"[96.8327963169655, None, None, None, None, None, None, None, None, None, 82.8336980359968, None, None, None, None, None, 82.7546319020181, None, 96.7430625300137, None, None, 100.414617689018, None, None]"
CC(=O)CN1CCCCC1,"[83.3237825649722, None, 75.9110187479967, None, None, None, None, None, None, None, 94.1721581570128, None, None, 81.3897998270397, None, 91.3634278730058, None, 98.7397961680376, None, 97.7426843670225, None, None, None, None, None]"
CC(C)[C@H]1CC[C@@H](C)C1=O,"[86.0070110490107, None, None, None, None, None, None, None, None, None, None, None, None, 94.6446724340325, None, None, None, None, 95.6681396130168, None, 96.9520230270212, None, None, 99.1370093650335, None, None]"
CC(=O)C(O)(CO)CO,"[87.32289742197, None, None, 92.1578542669976, None, None, None, None, 94.6308672359961, None, None, 104.740664735011, None, None, None, None, None, None]"
CC(=O)Cc1cnccn1,"[86.0986273629934, None, 72.8531673909767, 93.1530835410175, None, None, None, None, None, None, 94.5756464440285, None, None, 85.1008880530155, None, 107.130219007006, 107.320354234025, 106.888000533011]"
C1COO1,"[None, None, None, None, 94.7168359690109, None, None, None]"
C1=NCC1,"[None, None, None, None, 103.591695756005, 92.3944251600067, None, 93.2032842610156, None]"
C1NON1,"[None, None, None, None, None, None, 75.0381537290068, None]"
CC(C)(O)CCC#N,"[85.1197133230037, None, 96.9388453380188, 85.8884118480247, 83.8477525800048, None, None, None, None, None, None, None, None, 104.935820034017, 99.5179073279992, None, 90.8369478220153, None]"
C1=C[C@H]2C=C[C@@H](C=C1)N2,"[None, None, None, None, None, None, None, None, None, None, 106.433684017017, 106.83968233999, None, 113.970067107001, 113.956889417999, None, 106.832152232009, 106.463176940014, 95.322382153998]"
C[C@@H]1NC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, 99.4639415540285, None, None, None, 108.601100103038, None, 99.6829421950106, None, None]"
CCN1CCC[C@H](N)C1,"[81.2034296539751, 80.4635965429882, None, None, None, None, None, None, None, 99.3390672630227, None, None, 90.581551659018, None, 90.9875499820274, None, 98.3783509840227, None, 98.9412265570284, None, None, 99.5906983720295, None, 92.2708058870335, None]"
C1CCc2n[nH]nc2C1,"[None, None, None, None, None, None, None, None, None, None, 97.6498130350073, None, None, None, 88.9864237810147, None, None, None, None]"
C=CC[C@@H]1CO1,"[None, 97.4791305869745, None, None, None, None, 110.019897951987, None, 106.391013405017, 82.8719760850072, None, None, 102.894533256999, None]"
C/C=C/[C@@H]1CO1,"[103.12420155099, None, None, None, None, None, 86.2944101709984, None, None, 106.758106170018, 109.069849325996, None, 102.450256885015, None]"
C=C[C@@H]1O[C@@H]1C,"[None, None, None, None, None, None, 110.09143397802, None, 106.528437876027, None, None, 98.1329949650358, None, None]"
NC(=O)[C@H](N)CO,"[102.013510621048, None, None, None, None, 96.8290312630107, 114.418108533047, None, None, 101.044636725033, None, 93.5584543550284, None, 102.817349650016]"
CN1CN1C,"[70.7974479069948, None, None, None, None, 97.6774234309911, None, None, 103.891017548998, None, None, None, None]"
CC(C)(C)N1CN1,"[84.6377864110433, None, None, 70.0538497420174, None, None, None, 101.380981549039, None, None, None, None, None, None, None, None, 102.51489031203, None, 81.7562650830418]"
CC(C)N1CN1C(C)C,"[88.7881309369803, None, 72.071918686023, None, None, None, None, None, None, None, None, None, 94.3208777900296, None, None, None, 103.891645058014, None, None, None, None, None, None, None, None]"
C[C@@H]1CCN2CN12,"[None, None, None, None, None, None, None, None, 101.187708776992, None, None, None, 93.1555935770111, None, None, None, 102.605251608016, None]"
CCN1CN1CC,"[89.8649363810438, 72.1566324009875, None, None, None, None, None, 101.244812096027, None, None, 96.8509940780266, None, 103.898547657032, None, None, None, None, None, None]"
CCCN1CN1CCC,"[90.4002015579765, 88.063358041991, 72.2325609900098, None, None, None, None, None, None, 100.114040878028, None, None, 98.2980298320115, None, 96.724864769024, None, 103.843326865029, None, None, None, None, None, None, None, None]"
CC[C@H](C)OC,"[89.576909750022, None, None, None, 84.3579173970365, 100.088313009022, None, None, 98.2716744540067, None, None, 100.17992932304, None, None, 94.4256717930148, None, None]"
CCC[C@H](C)OC,"[89.0968653649855, 87.7552511230198, None, None, None, 84.5518176780463, 100.040622325035, None, None, 97.0706222280428, None, 98.4919301130213, None, None, 100.20816722804, None, None, 94.4193967030306, None, None]"
C=C(CCCC)CCCC,"[None, 96.3169839189837, 75.4228167459809, 87.1453123749903, 89.2474675249977, None, None, None, None, 110.834404633999, None, 85.6273681040061, None, 96.6746640490081, None, 97.0335991969936, None, 99.6145437140049, None, None, None, None, None, None, None, None, None, None, None]"
N#CC1=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 114.119414249016, 111.983373612988, 111.270523389004, 111.146276606997, 112.517383771995]"
C1CCN2CNC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 97.530586325023, None, 98.5735062829937, None, 91.5303452670124, None, 89.0140341770163, None, 93.4235399200123, 92.1810721000103, None, None, 99.5925808990247, None]"
C=CCN1CCC[C@@H]1CN,"[None, 90.8482429840224, 63.233454420973, None, None, None, None, None, 85.9379850590066, None, 109.633352408, None, 107.423893219014, 75.1661655650225, None, 89.772065048993, None, 95.7616384539947, None, 93.7856126130256, None, None, 87.1145644339966, None, 99.9264156870022, None]"
C=C[C@@H]1OC1(C)C,"[None, None, None, None, 95.2979093030954, None, None, 110.060686037062, None, 106.424898891075, None, None, None, None, None, None, None]"
OC[C@]12C=C[C@H](CC1)C2,"[95.0770261350111, None, None, None, None, None, None, None, None, None, None, 92.7853632670184, None, 112.248809920031, 112.221199524029, None, 98.1122871680167, None, 98.4078439070196, None, 103.745435461027, None]"
O=CC(=O)C[C@H](O)CO,"[None, 74.8994742399824, None, None, None, None, None, None, None, 91.3471126390114, None, None, 112.817333074022, 95.7277529680089, None, 105.149800603012]"
C/C=C/CCCCCCC,"[101.285600180959, None, 99.6013660250025, 73.8985973849768, 87.9177759539662, 87.5237003019624, 87.743955960977, None, 89.2242496920206, 86.6232248869887, None, None, 107.009109769991, 106.341440194, 83.8163771300127, None, 97.4295573759927, None, 97.1070177500223, None, 97.1911039559883, None, 97.2758176709884, None, 97.0210490169896, None, None, None, None]"
CC(=O)[C@H](C)CCC(=O)O,"[81.9746382149899, None, None, None, None, 83.3219000380127, 93.2854879399685, None, 109.267514660996, 94.4802650760196, None, None, None, 100.301666069018, None, None, 95.5244400520229, None, 90.2828573750231, None, 110.404560969014]"
NCCCCNCCC=O,"[86.5962420000211, 80.0645008189971, 87.8700852699796, 81.017059480982, 83.5829437819956, 83.3068398219793, 74.5154387320246, 83.126744739006, None, 97.2569924010003, None, 90.6424200320071, None, 95.0789086620063, None, 95.7942689220193, None, 90.9542920050044, None, 91.4500241150012, 87.668027372026, None, 88.3400895110057, None, None]"
O=CC/C=C/CC=O,"[None, 70.0682824489809, 93.1731638290024, None, None, None, None, 88.9832862360226, 78.2616674620187, None, 108.052657237031, None, None, None, None]"
CCC(=O)OCCOC,"[86.7669244479826, 94.3346829879591, None, 100.969963154007, 95.2533561639939, 85.3418515089422, 85.7045517109895, None, 100.543884543013, None, None, 92.4232905740052, None, 99.4237809779872, None, 95.1736625210168, None, 95.3851330540179, None, None]"
CC1=CC[C@H](C#N)CC1,"[101.490795623976, None, None, None, None, None, None, None, None, 88.5038693599846, None, None, 108.933052363984, 84.5336199169853, None, None, 98.5484059229858, None, 85.2803556269905, None]"
CCOC(N)=C(C#N)C#N,"[92.2362928919779, 63.7800147599842, 107.477231484022, None, None, None, None, None, None, 102.023550765022, None, None, 96.7392974760233, None, 98.5822914090429, None]"
C1NO1,"[None, None, None, 103.666369326994, None, 78.9858128479918]"
C1NCO1,"[None, None, None, None, 93.153711049998, None, 91.2078056409885, None, None]"
CC(C)C(=O)N(C)C,"[82.2400745219974, None, 81.3703470480174, None, 90.7974147550081, 89.2211121469929, None, None, None, None, 90.8570281100359, None, None, None, 90.9957075990425, None, None, None, None, None]"
CNC(=O)C1CCCCC1,"[96.9463754459998, 97.6862085569867, None, 86.5127833030178, None, None, None, None, None, None, 92.5989930939896, None, None, None, 90.9153864470313, None, None, None, None, 97.6949936830359, None, None, None, None, None]"
CNC(=O)CCO,"[96.3100813200012, 100.376339640008, None, 89.671036100034, 84.7450904500221, 96.9288051940085, 92.216840113027, None, None, 106.892393096036, 95.1655049040373, None, 94.0366162130339, None, 103.405953092028]"
C1CCN2COC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 98.2930097600242, None, 98.687085412028, None, 92.2808460310438, None, 91.3646828910383, None, 93.3871443980329, None, None, 98.0909518620349, None]"
C1C2C[C@H]3CNC[C@H](C2)C13,"[None, None, None, None, None, None, None, None, None, None, None, None, 102.263886712022, None, 105.933559344031, None, None, None, None, None, 93.3833793440067, None, None, None, None, None, 106.018273059031]"
CN1C=CC(C(N)=O)=CC1,"[64.3610880940153, None, None, None, 99.2951416330623, 101.727994026019, None, None, None, None, 89.2518600880579, None, None, 106.785716566055, 112.692458783052, 111.724839905034, None, 109.54299111205, 61.0101900340218, None]"
N#Cc1c(N)n[nH]c1N,"[None, None, None, None, None, None, None, None, None, None, None, 82.5626141480392, None, None]"
C1=CN=NC=CC1,"[None, None, None, None, None, None, None, None, None, None, None, 77.1748218740162, None]"
CCCOCO,"[90.2119488580595, 86.227894216988, None, 90.6945032790182, 99.017155146015, 99.9345733040173, None, None, 98.1329949650358, None, 94.3177402450376, None, 95.8356845160218, None, 102.830527339018]"
CCOC(=O)CC=C(C)C,"[90.1379027959611, None, 100.829401138005, None, 77.9705032859691, 95.6857098650081, None, 98.0187883270388, None, 101.493305660041, None, None, 96.1500665250128, None, 78.3093581460053, None, 108.156823730982, 87.1710402439967, None, None, None, None, None]"
OCNC(NCO)NCO,"[91.5159125600132, 85.5683822579767, None, None, None, None, None, None, None, 101.895538928989, 92.6353886160404, None, 94.155842923054, 88.8590394540153, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CCCC[C@@H]1N,"[85.2740805370063, None, None, None, None, None, None, None, None, None, None, None, None, 93.9569225700211, None, None, None, None, 96.2994136670281, None, 97.0210490170253, None, 96.9683382610157, None, 98.1888432660018, None, None, 98.421021596022, None]"
N[C@@H]1CCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.296018488032, None, None, 98.2591242740027, None, 97.2456972390288, None, 100.50246894901, None, None, 105.414609401021, 100.919134925028, None]"
COc1ccccc1CN,"[67.0110586010663, 102.022295747061, None, None, None, None, None, 94.6616151770611, 76.1068015560731, None, 96.6056380590397, None, None, 110.393893316041, 110.936061091957, 111.859754340086, 110.725218068061, 79.4037338420246, None, 102.271416820074, None]"
CC[C@@H]1CCC[C@H](N)C1,"[88.943125660017, None, None, None, None, None, None, None, None, 99.2512160030305, None, None, 96.9595531350379, None, None, 97.5864346260246, None, 97.2224794060161, None, 98.0401236330206, None, None, 99.3183594660393, None, 97.9472523010411, None]"
CCC[C@@H]1CCCC[C@@H]1N,"[88.2070576029849, 86.3803789039954, None, None, None, None, None, None, None, None, 100.100863189026, None, None, 96.1343788000524, None, 96.9984586930467, None, None, 97.0379917600182, None, 97.9416047200196, None, 96.9570430990442, None, 98.2189636980328, None, None, 98.5327181980254, None]"
C[C@H]1CCC[C@@H](C)C1N,"[None, None, None, None, None, None, None, None, None, 99.6515667450184, None, None, None, 97.3348035170179, None, 97.411987124037, None, 97.3435886430314, None, None, 99.3553824970172, None, None, None, 98.7134407900328, None]"
CN1C(=O)NC(=O)C1(C)C,"[94.8680656379322, None, None, None, None, None, None, 71.8773908960504, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1NC(=O)N(C)C1=O,"[None, None, None, None, None, 110.345575122985, None, None, None, 101.631357640014, None, None, None, 106.891765587002, 94.8122173370019, None, None]"
NCCCCNC(N)=O,"[89.3698317800454, 83.0752890010289, 91.4531616599933, 85.8181308399882, None, 99.5417526700103, 99.990421605019, None, 99.756988257002, None, 90.7101910040143, None, 96.7079220260311, None, 97.5123885640332, None, 91.653337031023, None, 105.942344470009, 109.074869398019, None]"
C=CCCC(N)=O,"[None, 99.5285749809723, None, 87.3774907050105, 101.948877193997, None, 109.692965763028, None, 105.760994369003, 83.7260158340268, None, None, None, 112.225592087018, None]"
C=C(C)C(=O)OCC(=O)O,"[None, None, 103.713432502036, None, 101.258617293956, 88.0941059830204, 91.3709579810225, None, 112.795997768005, 110.469821905028, None, 88.9048476110423, None, None, 90.3305480590097, None, 114.402420808015]"
CC/N=C/c1ccccc1,"[73.9895861899611, 77.2118449049941, None, 104.868049061975, None, None, None, None, None, None, 101.047774270025, None, None, 79.031621005001, None, 97.1892214290287, None, 111.212165052009, None, None, None]"
CC(C)/C=N/C(C)(C)C,"[76.2473635720036, None, 84.1709197150093, None, 71.5749315580293, 72.5118024950182, None, None, None, None, None, 81.8585490500333, None, None, None, 92.5324771400149, 99.6252113670136, None, None, None, None, None, None, None, None]"
CC[C@H](C)O[C@H](C)CC,"[89.1276133060149, None, None, None, None, None, None, 89.1200831979626, 99.3196144840005, None, None, 97.4220272680117, None, None, 101.256107257998, None, None, None, 101.306935487012, None, None, 97.4239097950069, None, 99.3359297179949, None, None]"
On1cccc2ncnc1-2,"[62.417065212001, None, None, None, None, None, None, None, None, None, None, 89.4332101890281, 117.214916146013, 114.20663800001, 112.932794730016, 112.944717401022]"
C[C@H](O)C(CO)CO,"[None, None, None, 90.4114967200194, None, None, None, 100.383242239026, None, None, None, 109.001450845026, 98.6713976870319, None, None, None, None, None, None]"
CC(=O)C(C)(CO)CO,"[85.8300535110294, None, 82.1352805190123, 81.1187159390107, 77.3423667770212, None, None, None, 94.2016510800453, None, None, 101.040244162044, None, None, None, None, None, None, None, None]"
C[C@@H]1Cc2ccccc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.716449518041, None, None, None, 84.8781223580429, None, 110.926648457016, 111.839046543031, 110.796754094023, 112.063067256036, 86.172045916022]"
CC[C@H](C)C/C=C/C(C)C,"[88.7944060270001, None, None, None, 99.3522449520251, None, 97.4446175919903, 73.9029899480014, None, 99.1784249590002, None, None, 96.623208311031, None, None, 99.7871086890329, None, None, 83.75299872103, None, 105.33052319502, 106.152559985013, 81.5435395320439, None, None, None, None, None, None]"
C=C(CC)CCCC(C)C,"[None, 96.4261704849934, 77.3273065610236, 97.0474043949944, 75.2025610870019, 87.7345433260008, 86.2379343609983, 87.368705578997, None, 110.833149616002, None, 85.7955405160095, None, 99.6848247220058, None, None, 86.2711923380214, None, 96.014524581034, None, 97.9196419050038, None, 94.9358366100108, None, None, None, None, None, None]"
C/C(N=O)=C(/C)NN,"[None, 59.5976672749854, None, None, 97.8035527399402, 87.3931784300066, 37.5833965370283, 90.439107116021, None, None, 76.5893559770319, None, None, 70.4309826510283, 79.2154811420361, None]"
C=C/C(C)=C\CCC(C)C,"[None, 110.511865008029, 90.1291176699832, None, 99.1432844550176, 69.8825397850218, 86.7662969390198, 87.5626058600425, None, 109.079261961043, None, 104.65218596602, 90.6731679730364, None, None, 106.128714643038, 78.9638500330294, None, 98.0959719340223, None, 95.3976832340219, None, None, None, None, None, None]"
C=C(C)CCC[C@H](C)CC,"[None, 98.6036267150247, 97.0091263460197, None, 87.0750313670251, None, None, None, 88.2923988270191, 111.172004476003, None, 88.8552744000248, None, None, 86.2134615100245, None, 96.1350063090151, None, 95.5037322550038, None, None, 98.9506391920046, None, None, 96.1506940340112, None, 98.4737323520316, None, None]"
C/C=C(\C)CCCC(C)C,"[101.089189863991, None, 97.7269966419908, 96.7223547330304, None, 87.6667723539935, 86.1450630290188, 87.3373301290406, None, 85.0513148420337, None, None, 106.72108313904, 87.1013867450299, None, None, 85.9348475140145, None, 96.4920589300411, None, 97.8543809690258, None, 94.9195213760163, None, None, None, None, None, None]"
C=CCC[C@H](C)C=C(C)C,"[None, 98.9983298759912, 75.6110694460406, None, None, None, None, 97.7251141149955, None, 109.507850608031, None, 105.791742310032, 83.59361143504, None, 97.9152493420148, None, None, 100.655581145016, None, None, 106.417368783022, 87.3975709930311, None, None, None, None, None]"
C=C[C@H](C)CCCC(=C)C,"[None, None, None, None, 88.7674231399969, 76.2178706490067, 97.0204215079912, None, 98.6933605019765, 109.434432055003, None, 106.510867624, None, 100.330531483016, None, None, 97.2475797660241, None, 97.1904764470256, None, 86.3408458370239, None, 111.109253576019, None, 88.9205353360027, None, None]"
C=C[C@H](C)C/C=C/C(=C)C,"[None, None, None, None, 100.312333721991, None, 112.06934234602, None, None, 109.561188873004, None, 105.900928876006, None, 100.499958913017, None, None, 80.4171608770341, None, 105.99442771702, 107.865659555004, 110.946101236038, None, 90.9022087580289, None, None]"
C=C1CCC(=C(C)C)CC1,"[None, None, None, None, None, 95.1698974670263, None, None, None, None, 110.317337218021, None, 85.2395675420221, None, 83.0294808440019, None, 85.4058574269946, None, None, None, None, None, None, None, None, None]"
C[C@H](O)COCCO,"[None, None, None, 88.7360476900048, 87.8280421670144, 85.4271927330121, 97.2777001979837, 101.805177633003, None, None, None, 105.72585386502, 96.0697453730016, None, 95.9203982310219, None, 94.0171634340117, None, 105.770407004015]"
CCCOCCOCCO,"[90.3117227890216, 85.8752341589867, 86.1174526329815, 86.3490034540033, 82.8186378199992, 86.2849975359865, 87.1258595960037, None, 97.5280762890293, 99.9797539520103, None, None, 98.1022470240064, None, 94.0491663930379, None, 94.5844315699706, None, 94.8831258540369, None, 95.7716785980407, None, None, None, 106.692217725006]"
c1nc2c([nH]1)CNCC2,"[None, None, None, None, None, None, None, None, None, None, 115.097700780043, 90.304820190039, 79.8593053760158, None, 94.8812433270416, 92.008507125018, None, 89.0309769200449, None]"
NNCc1ccco1,"[64.2343312760143, 48.4449498179999, 98.4367093210181, None, None, None, None, None, 77.1798419460035, None, 74.5022610430222, 74.4796707190079, None, 118.376435305005, 118.313056896022, 117.848072727019]"
CC(C)CC[C@H](C)CO,"[86.618204815037, None, 84.9634635820058, 86.7160962190039, None, None, None, 95.2226082230002, None, None, None, 94.0836793880221, None, None, None, 96.651446216031, None, 95.3255196990257, None, None, 99.0918287170405, None, None, 93.9813954210307, None, None]"
CC(C)OC(=O)C1CC1,"[88.7818558469961, None, 94.6478099790246, 102.044886071004, None, 103.809441379008, None, None, None, None, None, None, 97.0743872820333, None, None, None, 107.255093298047, None, None, None, None]"
C=C(C)CCCCC#N,"[None, 98.9198912510109, 96.8202461370329, 77.3580545020173, 90.4372245890257, 84.2775962450253, None, None, 110.361890357015, None, 88.6758068260142, None, None, 85.5169265199996, None, 97.5676093560008, None, 98.8847507469926, None, 92.4640786590092, None]"
C[C@@H]1CCC[C@H](N)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 99.3252620650219, None, None, None, 96.4249154669966, None, 97.0348542150261, None, 97.6516955620025, None, None, 99.0516681409992, None, None, 98.3846260740069, None]"
CN(C)[C@@H]1CCC[C@H](O)C1,"[78.2955529480402, None, None, None, None, None, None, None, None, None, 92.8612918560408, None, None, None, None, None, None, 99.6929823390209, None, 97.0292066340404, None, 98.4398468660458, None, None, 106.139382296046, None, None]"
O=c1ccn(O)cc1,"[None, None, None, None, 52.8331202549784, None, None, None, 114.760728447002, 112.483498286009, 72.5300002560079, None, None]"
CCCC/N=C/C(C)C,"[89.158988756007, 88.7755807569763, 77.4590834510119, 75.5840865589661, None, None, 76.6539894039757, None, 100.028072145031, None, None, 97.0913300250262, None, 98.6004891700326, None, 85.1517162820299, None, 95.646804307035, 82.2940402960039, None, None, None, None, None, None]"
C/C=N/CCCC,"[None, None, 75.9856923189865, 77.2356902470052, 88.6532165019999, 89.212327021015, 90.5683739700157, None, None, 95.8909053080251, 84.9182829340129, None, 98.6569649800327, None, 97.1572184700382, None, 100.082037919037, None, None]"
CC/C=N/CC(C)C,"[None, 88.9481457320043, None, 75.900351094988, 75.3945788410165, 88.7918959910421, None, 100.462935882039, None, None, 86.0616043320155, None, 95.7917588860257, 85.188111804045, None, 95.5790333350277, None, None, None, None, None, None]"
CC/C=N/C,"[79.0579763830058, 89.0491746809811, None, 75.4372494529979, 100.449130684002, None, None, 86.0597218050024, None, 95.8915328169878, 87.7439559609948, None, None]"
CCC/C=N/C,"[89.6741736450083, 77.4528083609921, 89.4175224640142, None, 75.2377015910024, 100.105255751979, None, None, 97.1214504570037, None, 86.7104486380003, None, None, 87.634769395003, None, None]"
CCCCCC/C=N/C,"[89.0033665240076, 87.4647144559686, 87.8223945859573, 88.1694070629729, 77.703184452002, 89.4263075899742, None, 75.2784896759886, None, None, None, 96.9030773250021, None, 97.267660054009, None, 97.2777001979837, None, 96.6577213060152, None, 86.6502077739919, None, 95.5363627229928, 87.6692823900229, None, None]"
CCC/C=N/CC(C)C,"[89.9891831630155, None, 89.6176978349903, None, 76.002007552981, 75.5865965949954, 88.8791197419646, None, 100.398929963986, None, None, 97.2846027970019, None, 87.0499310070171, None, 95.3236371719948, 85.3512641439898, None, 95.6970050270152, None, None, None, None, None, None]"
C/N=C/C(C)C,"[75.230798992002, None, 87.4057286099927, 76.5692756890112, None, 87.8838904679982, None, None, 95.784228778009, 82.2218767610077, None, None, None, None, None, None]"
C/C=N/C,"[91.3351899679701, None, 75.7246485749679, 90.5137806869751, None, None, 95.9574212619641, 87.7527410869726, None, None]"
CC(C)/C=N/CC(C)C,"[76.595631067016, None, 87.3291725120255, None, 75.7183734850194, 75.5589861989938, 88.7925235000405, None, None, None, None, None, None, None, None, 95.5376177410253, 85.3826395940176, None, 95.6022511680404, None, None, None, None, None, None]"
CN(CCO)C(=N)N,"[84.6766919689808, None, 81.3452466880095, 99.4331936129991, 95.2878691590138, None, 104.331528867009, 91.476379493006, None, None, 92.515534397022, None, 89.3372013120208, None, 105.316717997019, 98.7950169600408, 103.144281839011, None]"
C=C[C@@H]1CC1(C#N)C#N,"[None, None, None, None, None, None, None, None, None, 109.633979917034, None, 105.264634750008, None, 108.064579908037, None]"
C[C@H]1[C@@H](C)C1(C#N)C#N,"[None, None, None, None, None, None, None, None, None, 98.245946585036, None, None, None, None, 98.2635168370273, None, None]"
CC1(C)CC1(C#N)C#N,"[98.3689383489751, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.384231335022, None]"
CC[C@H](C)C(C#N)C#N,"[89.8090880799708, None, None, None, None, None, None, None, 98.8100771760028, None, None, 96.7643978360312, None, None, 100.450385702035, None, None, 84.2518683760189]"
COc1cncc(N)n1,"[72.102666626981, 104.660971091998, None, None, None, None, 108.107878028999, None, None, 97.3511187510124, None, None, 108.965682832009, 107.440835961971, 94.6038843490285, None]"
COC(=O)N1CCOCC1,"[90.971234748033, 94.1043871850412, None, 94.3735885460036, None, None, None, None, None, None, 93.6124201290705, None, None, 88.4473935500558, None, 91.2165907670555, None, None, None, None, None]"
C[C@@H]1CO[C@H](CO)C1,"[None, None, None, None, None, 98.4624371900244, None, None, 100.739667351018, None, None, None, 93.1712813020428, None, None, 93.5553168100363, None, 105.257104642027, 97.4615603350189, None]"
CC(C)=CN(C)C,"[95.8319194620313, None, None, 92.2199776580191, 62.9234649750066, None, 84.6578666990283, None, None, None, None, None, 101.541623853026, 90.5721390240061, None, None, None, None, None]"
C/N=C(\C)c1ccccc1,"[73.8942048219879, None, 86.9620797469535, 99.2242331159916, None, None, None, None, None, None, 82.398834298989, None, None, 91.5134025239839, None, None, 109.061691709016, 111.030187442004, 111.161964331993, None, None]"
CC(C)=CN1CCCC1=O,"[95.0964789139976, None, None, 107.719449957945, None, None, None, None, None, None, 84.7689357920332, None, None, None, None, None, 104.978490646017, 90.8720883260336, None, None, None, 93.2246195670152, None]"
Cc1cc(N)ncc1N,"[104.265012912999, None, None, 105.401431712019, None, None, None, 105.540738710024, None, 90.7892571380287, None, None, 111.889247263011, 89.9364724070059, None, 105.717696248005, 85.2295273980118, None]"
CCNCC(N)=O,"[83.8107295490269, 82.2206217430109, None, 81.2956734770276, 102.307812342018, None, 100.521921728033, None, None, 91.3885282329781, None, 92.4389782990369, 83.6588723710536, None, 114.448228965042, None]"
N#CC1(C(=O)O)CC1,"[None, None, 96.7687903990201, None, 112.276420315997, None, None, None, 113.655057589012, None, None, None, None]"
COC(=O)C1(C#N)CC1,"[95.213823096951, 102.409468799975, None, 96.4826462949935, None, None, None, None, None, 98.8652979678991, None, None, None, None, None, None]"
CC1(C(=O)O)CC1,"[None, 103.261626022, None, 111.124313792016, None, None, None, 98.4398468660458, None, None, 112.665475896013, None, None, None, None]"
C[C@@H]1C[C@]1(C(N)=O)C(=O)O,"[None, None, None, None, 106.758106169982, None, None, None, 109.470827576982, None, 96.9664557340204, None, None, None, 108.860261320025, None, 116.257337412041, None, 111.896149861994]"
NC(=O)C1(C(=O)O)CC1,"[106.535340475045, None, None, 106.708532959036, None, 111.08038816202, None, None, None, 117.538710790016, None, 113.452999691023, None, None, None, None]"
C[C@]1(O)OC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.531961872007, None, None, 104.654696002014, 92.9761260030005, None, None, 101.913736690014, None, 104.325881286024]"
CCOC(=O)N(C)OC,"[90.3223904419946, 92.9353379179608, 98.0595764120072, None, 77.9334802549556, 73.9563282128667, None, None, 101.404199382017, None, None, 96.2203475330137, None, 93.8878965800171, None, None, 97.4032019979879, None, None]"
CON(C)[C@H](O)C(C)C,"[53.8496848349801, 56.6810054430013, 70.0613798499983, None, None, None, 88.6212135430093, None, 97.2745626529916, None, None, 96.2203475330137, None, None, None, 105.027436348, 95.6693946310136, None, None, None, None, None, None]"
CON(C)CO,"[55.0626597319139, None, 71.0289987279096, 69.8141413039805, 96.3050612480138, 97.967332589026, None, None, 96.0201721619484, None, None, 94.3428406050099, None, 105.447867378009]"
COCNCNCOC,"[90.1266076340252, 82.9416295839383, 85.3870321570065, 80.6687919860052, None, None, None, None, 95.0412581219943, None, None, 95.168014940031, None, 96.3853823999894, 92.5701276800268, None, None, None, None, None, None, None]"
CCCC[C@H](O)CO,"[None, 86.775082064962, 88.8690795979899, None, None, None, 97.7018962819828, 99.7551057300067, None, None, 97.0668571740166, None, 96.3044337390154, None, 98.5239330720119, None, None, 104.525429148019, 94.2869923040082, None, 102.969834337023]"
CC1(C)COC1,"[90.1140574540213, None, None, None, None, None, None, None, None, None, None, None, 94.6992657170017, None, None, None]"
C#CCNCC#C,"[None, 114.872425049006, 70.7058315930121, None, None, None, None, 79.0071481540271, None, 95.875217583029, None, None, None]"
C#CCN(CC#C)CC#C,"[None, 116.197096547979, 71.7895396359869, None, None, None, None, None, None, None, 81.1538564429933, None, None, None, None, None, None, None]"
C#CCOCC#C,"[None, 120.994402852994, 74.3045957079862, None, None, None, None, 84.5034994850257, None, None, None, None]"
CC[C@](C)(CO)C(=O)O,"[89.5154138679632, None, None, None, 94.5649787909841, None, None, 109.446354726008, 100.227620007027, None, None, 96.793263249994, None, 100.865169151022, None, None, 92.7659104879962, None, 104.847341265027, None]"
CC#C[C@@H]1CO1,"[127.25317761903, None, None, None, None, None, 90.0688768060283, None, None, None, 103.84709191902, None]"
CCCCCC[C@]1(C)CO1,"[89.1978943139801, 87.81737451397, 87.4483992219741, 87.4985999419901, 86.648952755995, None, None, None, None, None, 100.108393297007, None, None, 97.0668571740166, None, 97.5901996800151, None, 96.0289572879975, None, 96.8171085920051, None, 97.3950443810085, None, 99.1144190410192, None, None, 103.065843213995, None]"
O[C@@H]1CC=CCCC1,"[None, None, None, None, None, None, None, None, 104.000831623988, None, 85.6838439140062, None, 105.926029236014, 106.315084815995, 84.4953418680106, None, 96.4092277420005, None, 98.5597010849929, None]"
O=C1CCC=CCCC1,"[None, None, None, None, None, None, None, None, None, 92.4032102860202, None, 88.3689549250042, None, 108.874066518026, 106.18205290801, 89.5298465749981, None, 98.175038068001, None, 96.0509201030134, None]"
C=CCCO[C@H](C)C=C,"[None, 100.321118847969, 72.3379825019933, 87.5017374869822, None, None, None, None, 109.351600866998, None, 106.149422440021, 85.6418008110053, None, 93.9268021379902, None, None, 101.56233165001, None, None, 107.422638201017, 109.416861803011, None]"
N#CC1(C#N)C=C1,"[None, None, None, None, None, None, None, 113.736006250021, None]"
CCC/C=C/CCCC#N,"[89.6622509739849, 74.1301482059986, 100.41148014399, None, 101.399179310029, 77.3367191960355, 84.7595231570213, None, None, 100.166751634038, None, None, 96.7825955970209, None, 84.006512357032, None, 106.065963743018, 107.280821167018, 85.5765398750274, None, 98.9801321150372, None, 92.5418897750268, None]"
CC(C)=CCCCC#N,"[98.6525724170438, None, None, 101.210299101007, 76.6307715710343, 85.4027198820382, None, None, 87.7150905470142, None, None, None, None, None, 106.406701130014, None, None, 99.2010152830146, None, None, None]"
CC(C)=C[C@H](C)CCC#N,"[98.466202244015, None, None, None, None, None, 85.6763138059895, None, None, 87.7552511229841, None, None, None, None, None, 106.505847552013, None, 100.762885183995, None, None, 99.2976516689846, None, 92.4308206819862, None]"
CN1CCN(N)CC1,"[82.8562883600111, None, None, None, 68.0916290990134, None, None, None, 91.9338335540282, None, None, 92.1421665420372, None, 92.6554689040254, None, 80.1774524390329, None, None, None, None, None]"
C#CC(=C)C=C,"[None, None, None, 103.925530544, None, 130.086380753993, 111.700994563005, None, 108.363901700994, 110.724590559009, None]"
CC[C@](C)(O)C(C)(C)O,"[88.3928002670153, None, None, None, None, 83.4844248689947, None, 97.2438147119979, None, None, None, 96.2743133070201, None, 99.8253867380433, None, None, 103.380225223021, None, None, None, None, None, None, 103.676409471023]"
CC(=O)C(C)(C)N=O,"[85.8658215240104, None, 47.282175640975, 52.1610581159987, None, 27.2583634509862, None, 94.5913341690245, None, None, None, None, None, None, None, None]"
CC(=O)OC(C)(C)N=O,"[94.1947484809914, None, None, 60.2502766350142, 60.3105174990048, None, 37.7873369619057, None, 97.1936139920176, None, None, None, None, None, None, None, None]"
CC(=O)NC(=O)C1CCC1,"[89.0686274600568, None, 103.609266008014, 103.187579960044, None, 88.4662188200083, None, None, None, None, 97.7144464620581, None, None, 114.016502773062, 90.4384796070582, None, None, 99.0202926910428, None, None, None]"
C=CC(=O)CCC(=O)O,"[None, 93.7347843840113, None, None, 78.1951515080083, 93.4931934189792, None, None, 108.574117216034, None, 105.12470024304, 88.6067808360101, None, 91.3791155980376, None, 109.807799910023]"
C[C@@H]1CCCCCN1,"[None, None, None, None, None, None, None, None, 100.040622324999, None, None, None, 93.8489910220083, None, 94.7846069410003, None, 94.1771782290001, None, 97.2946429410123, None, 92.726377420989, None, 93.0809200059856]"
CC(C)CCOCC(=O)O,"[86.9940827060154, None, None, 87.2413212520333, 86.2398168879936, 79.4827999760033, 89.0479196630378, None, 109.731871321001, None, None, None, 94.0146533980181, None, None, None, 98.3030499040345, None, 94.1978860260191, None, 84.4953418680106, None, None]"
CNC(=O)/C=C/C(=O)O,"[None, None, None, 99.9446134480276, None, 105.262752223012, None, None, 91.3088345900367, None, None, None, None, 113.993912449048, 115.87204688605]"
CC/N=C(\N)NCC,"[78.8145028909784, 81.4525507269882, None, 98.1028745330049, 93.8458534769805, None, None, None, None, None, 86.3653186879978, None, None, None, None, 90.2897599740057, None, 100.266525565, None, None]"
C=C1COC(=C)CO1,"[None, None, None, None, None, None, None, None, 113.618034558034, None, 81.1111858310297, None, None, None, None, None]"
CCC[C@H](O)C(=O)OCC,"[89.901959411986, 89.6911163879833, None, None, None, None, 103.391520385028, None, 90.7905121560255, 100.164241598008, None, None, 97.7702947630241, None, 98.9506391920046, None, None, 108.940582472001, 96.4977065110268, None, 101.593707100002, None, None]"
CC(C)(C)NCC(=O)O,"[81.7179870340315, None, None, 81.9940909939764, 78.5239662240342, 86.146945556014, None, 112.42262991302, 100.027444636033, None, None, None, None, None, None, None, None, 94.3723335280424, 76.3741203900046, None, None]"
CC[C@H](C)NCC(=O)O,"[89.5455342999942, None, None, None, 78.6996687440187, 85.9291999330288, None, 112.42262991302, 97.853125951029, None, None, 96.9350802840283, None, None, 100.287860871017, None, None, 93.3965570330448, 76.1915152710376, None, None]"
CCCNCC(=O)O,"[89.671036100034, 83.1072919600194, 83.4266940409978, 79.0799391980216, 86.1620057720474, None, 109.624567281951, 99.2656487100297, None, None, 97.3034280670257, None, 92.3184965710201, None, 92.8041885370423, 76.4820519380174, None, None]"
CC(C)N(CC(=O)O)N=O,"[79.0655064909867, None, 72.6090663900223, 62.7690977609683, 83.6450671729815, None, 111.625693483035, 44.3956342409862, None, None, None, None, None, None, None, None, 83.3313126729889, None, 115.437183149042]"
CC(C)(CCC#N)C(=O)O,"[79.3817710270443, None, 78.0821998880438, 83.5383906430368, None, None, 90.4786401830639, None, 110.736513229997, None, None, None, None, None, None, 99.143911964016, None, 90.34058820302, None, 112.580762181013]"
Cc1cnc(C)o1,"[114.013992737069, None, None, None, 112.808547948116, None, None, 87.4157687541279, None, None, 117.072471603123, 89.5179239040996, None, None]"
CCCN(CC(=O)O)N=O,"[88.0545729160488, 80.0099075360279, 73.324426650071, 63.0972849680671, 82.3818915560317, None, 109.672257966044, 43.5880301580277, None, 100.803673269035, None, None, 95.1165592020539, None, 87.919030972177, None, 81.6169580850368, None, None]"
O=C(O)C(=O)O,"[None, None, 88.1668970270149, None, None, 114.568710693024, None]"
ONC1=NCC(NO)=NC1,"[65.7792584340017, None, None, None, None, None, None, None, None, None, 71.8924511120481, 78.9356121280293, 80.1787074570298, None, None, None, None, None]"
CCCc1nc(C)c(C)o1,"[90.5771590960291, None, None, None, None, 110.397030860998, None, 113.628074701973, None, None, 100.644913492007, None, None, 97.9453697740458, None, 86.6094196890235, None, 89.919529664013, None, None, None, None, None]"
CC(C)C(=O)OCCO,"[81.4883187400406, None, 91.9739941299624, None, 100.683819050016, 95.6944949910216, 87.5450356080155, 97.3297834450305, None, None, None, 87.607158999037, None, None, None, 97.67303086802, None, 94.8912834710163, None, 105.540738710024]"
CCC#C[C@H](N)CC,"[78.7021787800123, 123.198214460995, None, None, None, None, 91.2680465050326, 101.17264856103, None, None, 87.1591175730268, None, None, 100.173026724022, None, 98.4975776940427, None, 99.706787537093, None, None]"
C/C=C/C=N/C(C)(C)C,"[102.713810664992, None, 101.413612016993, None, 73.2986987809933, 66.5755673549887, None, None, 82.9905752860288, None, None, 105.671888091014, 110.629836700016, 93.8445984590194, 99.6063860970255, None, None, None, None, None, None, None, None]"
COCC(CO)(CO)CO,"[85.5840699829371, 88.4417459689274, 85.3562842159414, 88.8420967109867, 97.7401743309932, None, None, None, None, 96.0666078280095, None, None, 95.0538083019983, None, 92.652958867996, None, 106.315712325101, None, None, None, None, None, None]"
C#CCNC(C)C,"[None, 114.456386581986, 70.9863281160173, 82.5745368190091, 82.0078961920129, None, 131.67523354203, 77.7389524650187, None, 95.0682410089619, 89.8693289440328, None, None, None, None, None, None]"
CN1CCOC1(C)C,"[76.3013293459744, None, None, None, None, 81.9200449319137, None, None, 90.7114460219755, None, None, 89.9082345020059, None, 93.311843318009, None, None, None, None, None, None, None]"
C#CCNC(C)(C)C,"[None, 113.998932520964, 69.7030722110112, 80.8532796319674, 80.8206491639785, None, None, 131.560399394999, 77.3348366690046, None, 95.4792594039943, 100.131611129984, None, None, None, None, None, None, None, None]"
CC[C@]1(C)NCCO1,"[88.5308522470235, None, None, None, None, None, None, None, 97.2795827250146, None, None, 95.5457753580047, None, 99.3164769390084, None, None, 89.9609452580155, 90.9455068789909, None, 90.847615475024, None]"
CC(C)(C)/C=C/C(=O)O,"[69.6340462210072, None, None, 98.8621604229783, None, 106.675902491012, None, None, 101.173903579027, None, None, None, None, None, None, None, None, None, 110.931041020005, 113.177523240005]"
C/C(CCC(=O)O)=N/O,"[None, 97.7144464620225, 74.9226920729951, 96.1481839979819, None, 111.982746103989, None, 64.2926896130096, 88.6494514480094, None, None, 88.7743257390151, None, 92.5337321580117, None, 112.207394326028, 82.1509682440084]"
O=NN1CCOC1,"[None, 39.7997583249613, None, None, None, None, None, 89.35163401902, None, 94.9860373299911, None, 88.284241210004, None]"
CN1CCOC1,"[76.2944267470631, None, None, None, None, None, 92.1183212000974, None, None, 91.0848138770672, None, 92.8104636270621, None, 90.6399099960847, None]"
CCCCCCNN,"[89.2524875970207, 87.6272392869863, 87.7408184160206, 87.3919234120097, 80.8062164570149, 67.0098035830338, 66.6320431650245, 100.099608171064, None, None, 97.0329716880309, None, 97.3348035170535, None, 97.2011441000343, None, 96.9859085130427, None, 90.9122489020392, None, 77.8638267560244, 80.0638733100343, None]"
COC(=O)N/N=C/C(C)C,"[None, None, None, 89.219857128996, 69.5970231899936, None, None, 72.4070084919974, None, 98.0727541010096, None, None, 96.7016469360113, 100.391399856005, 78.4279573470269, None, None, None, None, None, None]"
N[C@@H]1CCCCC1=O,"[None, None, None, None, None, None, None, None, 102.105126934995, None, None, 99.2719238000139, None, 97.7081713720026, None, 97.3573938409965, None, 90.3067027169986, None]"
C[C@@H]1CC[C@@H]2NNN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.886504457004, None, None, None, 97.6115349859969, None, 97.1333731279914, None, None, 76.4349887629936, 75.6939006340098, 77.7176171590012, None, 102.185448087006, None]"
CC(C)=CCOC=O,"[None, None, None, 98.8157247569886, 79.7231359230029, 101.931934451004, None, 87.7452109790095, None, None, None, None, None, 108.18192409099, None, None, 97.7489594570066]"
NC(=O)NCN=O,"[None, None, 95.5821708800198, None, 33.6583277419863, None, 108.576627252028, None, 104.508486405026, None, None]"
C[C@@H]1CC[C@H](CO)[C@H](C)C1,"[None, None, None, None, None, 93.2610150889946, None, None, None, None, 100.360024406013, None, None, None, 96.8265212270171, None, 96.4782537320046, None, None, 92.5607150450149, None, 102.898925820024, None, 99.3120843760195, None, None, 96.6665064320287, None]"
C=C(C)C(C)(C)C(=O)CC,"[None, 97.819867974006, 82.8374630899873, 74.7626772780067, None, 68.4248363779925, None, 83.1411774459696, 83.5685110750321, 109.21166636003, None, 88.0570829520068, None, None, None, None, None, None, None, None, 88.6048983090149, None, 100.045014888024, None, None]"
C/C=N/NC(=O)OC,"[None, None, 70.0174542200022, 88.8383316569962, None, 98.8514927700053, None, 85.7829903360055, None, None, 100.390772347007, None, 98.0896968440024, None, None]"
NNC(=O)C1CC1,"[None, 82.5845769630194, None, 101.25924480299, None, None, None, 87.1315071770252, None, 80.4133958230079, 107.627206135035, None, None, None, None]"
CC(=O)O[C@@H]1CO1,"[95.5733857539706, None, 90.8313002409939, None, None, None, None, 97.2111842440089, None, None, None, 102.703143012019, None]"
CCCC(=O)C(OC)OC,"[89.4953335799783, 82.1440656449901, 85.2433325959769, None, 78.8647036109944, 74.7093390129987, None, None, None, 100.361906933008, None, None, 97.7194665340098, None, 89.571889677999, None, None, None, None, None, None, None, None]"
CCCCOCCC#N,"[89.1031404550054, 88.6105458899649, 86.633265030999, 87.5632333689696, 88.1505817930205, 80.2333007399989, None, None, 100.30480361401, None, None, 96.8861345820092, None, 98.2904997240305, None, 94.2286339670129, None, 94.5806665160158, None, 93.0627222450316, None]"
N#C[C@@H]1CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.5312138340214, None, 100.754100058017, None, None, None, None, 101.322623212008, None, None, None, None]"
C[C@H](O)CCc1ccco1,"[None, None, None, 76.6119463010105, 110.85448492202, None, None, None, None, None, 101.402316855021, None, None, None, 105.198746305031, 99.0893186810112, None, 84.6202161590163, None, 118.375807796042, 118.462404038038, 118.097821309031]"
C/C(=N\N(C)C)C(C)(C)C,"[87.9466413680003, None, 54.4376607679937, None, None, 83.1054094330242, 73.4574585579848, None, None, 85.3318113650032, None, None, 94.0761492800055, None, None, None, None, None, 99.9464959750229, None, None, None, None, None, None, None, None]"
CC(=O)C1=CN(C)CC=C1,"[82.4797829599629, None, 106.177660344985, None, None, 65.5138221269942, None, None, None, None, 95.6706496490104, None, None, 107.193597415989, 89.5631045520212, None, None, 69.7689606560232, None, 111.03583502299, 108.798137929004]"
Cc1ccc(CO)cc1C,"[103.247193314965, None, None, None, 98.8276474279941, 84.0811859279861, None, None, 103.062078160004, None, 89.6616234649151, None, None, 110.722708032032, 111.165729386019, 82.9648474170224, None, 102.816722141017, 110.791734022036, 89.8850166690288, None, None]"
C=C(C)[C@H](C=O)CC(C)C,"[None, 99.896922764041, None, None, None, None, 86.5008606320122, 87.1371547580109, None, 110.208150652011, None, 88.375230015024, None, None, None, 88.4273132620352, 97.9736076790102, None, 94.8103348100067, None, None, None, None, None, None]"
NC(C=O)(C=O)C=O,"[73.9249527630173, 46.9954040280213, None, None, None, None, None, 101.530328691019, None, 86.5460412800052, None, None]"
N=C(N)C(NC=O)C(=N)N,"[None, None, None, None, 100.380732203032, None, None, None, None, None, None, None, None, 113.173130677016, 91.3358174770042, None, None, None]"
C[C@H]1CC[C@@H](C)N1CCO,"[None, None, None, None, None, None, 81.9526754000097, 79.8925633529675, 98.2773220349925, None, 100.290998416009, None, None, None, 97.0932125520214, None, 97.064347138023, None, None, 100.307941159002, None, None, 91.4010784130178, None, 92.6560964130238, None, 105.44723986901]"
C=CCOCC(=O)CN,"[None, 95.8658049479814, 70.3142659770019, 77.9554430700071, None, None, 76.331449777934, 80.8965777530365, 109.682298110054, None, 107.329139360039, 80.0073975000342, None, 81.9445177830302, None, 71.6452125660302, None, 100.77731789103, None]"
CC(C)C(C)(C)C(N)=O,"[84.6948897299705, None, 74.5838372129946, 79.0724090899693, None, 82.1854812389926, 100.509999057027, None, None, None, None, 92.769048033024, None, None, None, None, None, None, None, None, None, 111.123686283018, None]"
N#C[C@@H]1CCCCC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, 97.9936879670308, None, 96.765652854028, None, 97.5958472610009, None, 94.6239646370135, None, 111.727977450026]"
CCC[C@](C)(O)CN,"[87.8318072209692, 86.767551956981, None, None, None, None, 89.4990986340044, 99.7256128070099, None, None, 95.5978586050159, None, 96.3653021120044, None, 100.215069827023, None, None, 105.868925917016, 92.2394304370057, None, 98.6839478670002, None]"
CC1=CC(=O)OC(C)(C)C1,"[102.430804106028, None, None, None, None, None, None, None, None, None, 86.7719445200412, None, None, 113.867783140045, None, None, None, None, None, None, None, None]"
COc1nnc(C)cc1N,"[68.6193641680008, 105.377586370008, None, None, None, 101.595589626997, None, None, 110.970574087012, None, 97.9422322290181, None, None, 91.9237934099822, None, None, 112.100090287014, 95.712692752047, None]"
OCC1(O)CCC1,"[98.0551838489826, 86.4525424389916, 101.288737726023, None, None, None, None, 103.163107108999, None, None, 101.343958518026, None, None, 98.4749873700284, None, None, None]"
CN(C)[C@@H]1CCCCC1=O,"[79.340982941969, None, None, None, None, None, None, None, None, None, 91.7593860520049, None, None, None, None, None, None, 96.4782537320046, None, 97.8819913649918, None, 97.1371381820176, None, 90.6731679730008, None]"
C[C@@H]1CC(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.429677905016, None, None, None, 94.6271021820056, None, None, 101.129350440033, None, None]"
CNCc1ccncc1,"[84.4520437470129, 73.1142111349597, 93.8809939809988, None, None, None, None, None, None, 91.9049681400297, None, None, 93.3821243260099, 77.3869199160157, None, 112.030436788012, 105.927284254011, None, None]"
COC(=O)/C=C/C(N)=O,"[97.0266965980467, None, None, 104.288858255046, None, 99.1953677019931, None, None, None, None, None, 113.765499173018, None, None, None]"
Cc1cc(N=O)ccc1O,"[104.290113273007, None, None, 56.6439824118807, None, None, None, None, 115.145391463994, None, 91.4788895289997, None, None, 113.267884536026, 113.504455429, 111.539724750038, 80.3581750310047]"
CCC(CC)(CO)C(N)=O,"[None, 80.6744395669909, None, None, 78.3859142440261, 96.1130434939993, 84.9634635820058, 101.282462636039, None, None, None, None, None, None, None, None, None, None, None, 90.7321538190302, None, 102.556933415031, 112.355486450047, None]"
CCC[C@H](C)NN=O,"[89.6603684469896, 88.7034172220158, None, None, None, 48.0031834820094, None, 100.224482462034, None, None, 97.2664050360479, None, 97.8838738920227, None, None, 101.241047042036, None, None, 81.2090772350322]"
CCOC(=O)N1CC=CC1,"[None, 92.5971105669944, 99.9747338800229, None, 97.8506159149997, None, None, None, None, None, 101.375333968018, None, None, 95.9643238610537, None, 78.5584792190184, None, 114.517882464009, None, None, None]"
CNc1cc(N)ncn1,"[85.8953144469716, 106.123694570979, None, None, 109.327128016024, None, None, None, None, 91.4387289530297, None, None, 97.8518709330322, 114.809674149022, 101.593079591039, None, 105.55266138103]"
CC(=O)Cc1ccco1,"[86.3552785440231, None, 68.8647201870234, 104.357884245014, None, None, None, None, None, 94.6308672360317, None, None, 80.1222316470297, None, 118.54021515402, 118.386475449015, 118.065190841042]"
COCCC(C)=O,"[86.1023924170909, 85.4479005301025, 80.7798610790815, 84.4049805720961, 85.7403197240776, None, 95.7039076261048, None, None, 94.0159084160149, None, 91.1011291110974, None, 94.8523779131145, None, None]"
N#CCC1=CCCCC1,"[None, None, 93.4091072130131, None, None, None, None, None, None, 80.543290186001, None, 108.144901060012, 83.5434107150241, None, 97.4151246689934, None, 97.4785030780118, None, 84.8611796150144, None]"
C=C(C)CCC(C)C,"[None, 98.575388809989, 96.5328470150094, 76.574923269997, 86.2467194870118, 88.3444820739946, None, 111.338294361011, None, 89.1407909950173, None, None, 86.2649172480016, None, 97.7834724520265, None, 95.8494897140226, None, None, None, None, None, None]"
NC(=O)[C@@H]1OC12CCCC2,"[104.816593324033, None, None, None, None, None, None, None, None, None, None, 116.155680954012, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C(=O)N(C)C,"[None, 97.5243112350031, 90.9197790099845, None, 89.2838630469771, None, None, 109.828507707006, None, 88.4674738380051, None, None, 91.9601889319973, None, None, None, None, None]"
CCCC[C@H](C)C1CC1,"[89.1778140259595, 86.8058300059913, 87.7514860689937, None, None, None, None, None, None, 100.06446766701, None, None, 97.0279516160079, None, 96.6991369000176, None, 97.2808377430114, None, None, 100.381359711995, None, None, 104.625830588015, None, None, None, None]"
CC(C)[C@H](C)C1CC1,"[86.3885365210105, None, None, None, None, None, None, None, None, None, None, 94.5674888270134, None, None, None, None, 99.4143683430109, None, None, 103.607383481019, None, None, None, None]"
NNCc1cccnc1,"[68.1412023100309, 56.4488271130168, 95.2815940690296, None, None, None, None, None, None, 80.4008456430396, None, 78.2196243590179, 79.85365779503, None, 110.990026866034, 112.022279171032, 106.159462584031, 105.715186212047]"
CC(=O)n1ccc(C)c1C,"[88.2516107419794, None, 80.3412322879761, None, None, None, 108.557801982004, None, 108.260990224969, None, None, None, None, None, None, 88.7260075459944, None, None, 85.2527452310245, None, None]"
CC(=O)n1cc(C)cc1C,"[88.869707107024, None, None, None, None, 109.199743688989, None, None, 108.639378152048, None, 97.5933372250429, None, None, 116.636352848047, 89.3070808800255, None, None, None, 86.9558046570407, None, None]"
CC(=O)c1ccc(C)[nH]1,"[87.6510846289975, None, 110.909078204989, None, None, None, 110.92915849301, None, None, 95.0569458470261, None, None, None, 117.796616989007, 86.97023736404, None, None, None]"
CC(=O)c1cc(C)c(C)[nH]1,"[87.827414658016, None, 110.829384562012, None, None, 108.687068835999, None, 110.729610630978, None, None, 95.0149027440252, None, None, 116.995287995997, 89.6609959560237, None, None, 85.1786991689974, None, None, 93.6996438800286]"
C=C(C)[C@@H]1CC[C@H](C)[C@@H]1C,"[None, 97.9133668150196, None, None, None, None, None, None, None, None, 109.923261566017, None, 89.2367998720246, None, None, None, 94.5555661560435, None, 94.8900284530195, None, None, 99.6747845780312, None, None, None, 98.9123611430299, None, None]"
C[C@H](N)Cc1cnc[nH]1,"[None, None, None, 114.836657035989, None, None, None, None, None, 101.106760116018, None, None, None, 99.6415266010081, None, 86.8754835050295, None, 115.371922213029, 114.917605696999, 96.4550358990275]"
CCO[C@H](C)OCC(C)C,"[87.1126819070013, 84.0416528609789, None, None, None, 84.6208436680148, 84.0366327890273, 89.4520354590162, None, 101.318858158018, None, None, 93.4693480770394, None, None, 102.311577396044, None, None, 93.6770535560143, None, 96.3282790810266, None, None, None, None, None, None]"
CC/C(=N\O)[C@H](O)C(C)C,"[77.1767044010114, 95.8921603259862, None, 63.811390210012, None, None, None, 87.4979724329917, None, 99.3133393940163, None, None, 84.9038502270136, None, 83.5634910030091, None, 103.56847792301, 94.0165359250133, None, None, None, None, None, None]"
CC(=O)[C@H](O)C(C)C,"[88.5214396119759, None, None, None, None, 88.5333622830171, None, 95.0437681580237, None, None, None, 105.650552785032, 95.6424117440104, None, None, None, None, None, None]"
C[C@@H](O)[C@@H](O)[C@H](O)CCO,"[None, None, None, None, None, None, None, 87.5224452840369, 96.8058134300693, 101.197748921038, None, None, None, 103.519532221026, None, 106.838427322065, None, 102.972971882051, 94.0403812670601, None, 90.7616467420627, None, 106.451881778042]"
Cc1nc(N)ccc1N,"[99.8197391569862, None, None, 105.115915116991, None, None, None, 104.89001187699, None, 89.0516847169926, None, None, 89.5085112690163, None, 112.185431511013, 110.916608313006, 85.5131614660091, None]"
C=C(OC)C(=O)OC,"[None, 101.049656796984, 67.1384429279587, 101.847848245002, None, None, 92.9736159670069, 115.773527973014, None, 97.5330963610166, None, None, None, None, None]"
C[C@@H]1CCCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.3886404740045, None, None, None, 97.3191157920218, None, 97.7659021999995, None, 97.1710236680033, None, 98.2886171969996, None, None, 98.4549070820078, None]"
CN(C)C(C)(C)CO,"[77.2149824499861, None, 78.2616674619831, 81.8892969909556, None, 81.9225549679787, 97.9717251520149, 90.9994726529973, None, None, None, None, None, None, None, None, None, None, None, 91.6018812929745, None, 104.187201797017]"
CC(C)(N)c1ccccn1,"[65.2094802620492, None, 75.7302961560249, 89.5041187060274, None, None, None, None, None, None, None, None, None, None, None, None, 99.8962952550426, None, 109.916986476033, 110.198110508036, 112.584527235039, 105.716441230044]"
C=C1C=C(C)N=NC1=O,"[None, None, None, 106.537223002041, None, None, None, None, None, 110.971829105045, None, None, 82.3185131470134, None, None]"
O=c1cccc(O)c(O)c1,"[None, None, None, None, None, 113.478727559993, None, 111.147531624993, None, None, 110.219445814018, 105.169253382034, 109.824742653016, 76.6847373450051, 85.1347735390013, 109.347208304009]"
C1CC2(CCN1)CNCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.3292847530162, 94.0215559970363, None, 92.9497706250314, 92.6799417550349, None]"
C1COC2(COCO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.150444688004, None, 93.8182430810146, None]"
C[C@@H](O)CC(=O)ON,"[None, None, None, None, None, 70.9530701390299, 60.21576364003, 100.926665033045, None, None, None, 104.571237305011, 93.8088304460383, None, 88.6325087050165, None]"
CCOC[C@@H]1C=C[C@H](O)C1,"[88.5710128229934, 86.6113022160188, 89.904469448051, None, None, None, None, None, None, None, 101.521543565041, None, None, 94.2926398850296, None, 94.5103855080506, None, None, 111.650793843043, 112.773407444026, None, 106.529692894024, 97.8895214730441, None]"
CCOCCN=C=O,"[88.5352448099767, 87.528092864987, 88.5885830749847, 81.2272749960219, 95.3995657610528, None, None, 101.557939087021, None, None, 94.2487142550335, None, 96.77506548904, None, 93.9355872640393, None]"
CCCCCCC(=O)CO,"[None, 86.7443341239682, 87.9435038230082, 88.1110487259419, 82.8355805629564, 87.3781182139732, None, 83.4863073959899, 91.4399839709909, 99.9050803809848, None, None, 97.0863099530032, None, 96.0590777199928, None, 97.2551098740051, None, 97.8217505009655, None, 89.4752532919933, None, 78.5798145250002, None, 105.619177335004]"
COCCCN=C=O,"[86.6797006969888, 87.4741270910162, 89.2694303400136, 85.0048791760082, 94.9653295330434, None, None, 96.0866881160301, None, None, 93.139905852015, None, 101.224104299043, None, 92.4603136050187, None]"
CC/C=N/C(C)(C)C,"[78.7473594280409, 85.7352996520189, None, 71.7023158849931, 72.2928018540004, None, None, 99.4526463920213, None, None, 85.6587435540339, None, None, 99.5768931740286, None, None, None, None, None, None, None, None]"
C/C=N/C(C)(C)C,"[87.9497789130281, None, 71.9181789810188, 72.3179022140083, None, None, 90.1316277060482, None, None, 92.6868443540175, 99.5317125260357, None, None, None, None, None, None, None, None]"
C/C=N/CC/N=C/C,"[None, None, 77.376252263007, 66.8435136980256, None, None, None, 90.5482936820307, None, None, 96.4362106290394, 86.5046256860384, None, None, None, None, None, None, None]"
CCOc1cc[nH]c(=O)c1,"[90.2979175910208, 74.5298714389881, 104.604495281927, None, None, None, None, None, None, None, 101.690970995042, None, None, 95.8287819170036, None, 116.866648651036, 111.714799760988, 99.4777467520293, 114.556788022018]"
CON(C)CN(C)N(C)C,"[53.2046055830393, 55.205731784052, 69.4639912819371, 60.7290660020181, 61.5228648870472, 65.6079484770419, 58.3878299230793, 65.7823959790295, None, 95.7917588860613, None, None, 94.6666352490484, None, None, 91.2536137980691, None, 92.4195255200147, None, None, 91.9652090040916, None, None, None, None, None]"
C#CC#CC=C,"[None, 161.098503043008, None, None, None, 127.09128029701, 94.4225342480048, 111.310056456011, None]"
C=CN(C)c1ccccc1,"[None, 90.7371738909818, 69.6221235500016, None, None, None, None, None, None, None, 110.828757053014, None, 105.737149026992, 90.6449300680007, None, None, 110.156694913998, 110.720825505001, 112.04110444102, None, None]"
CCOC[C@@H]1CCC(=O)C1,"[87.6893626779722, 88.0326101009973, 86.329550674981, None, None, None, None, None, None, None, 101.321368194012, None, None, 94.0152809070165, None, 94.0698741900213, None, None, 96.7072945170327, None, 89.9339623710122, None, 90.8858935239987, None]"
O/N=C/Cc1ccccc1,"[62.8845594169978, None, 89.1125530899816, 87.2444587969897, None, None, None, None, None, None, 82.6190899580393, 105.156075693032, 78.1731886930281, None, 111.040855095049, 110.940453655017, 111.325744181043, None, None]"
C[C@H](C(=O)O)C1CCCC1,"[None, None, None, 110.852602395025, None, None, None, None, None, None, 100.743432405044, None, None, None, 112.544366659034, 93.5390015760419, None, None, None, None, None, None, None, None]"
NCCC[C@@H]1C=NNC1=O,"[87.946641368036, 82.7753396990015, 91.0283380669958, None, None, None, None, None, None, None, 99.1658747790319, None, 91.138779651038, None, 98.4235316320157, None, 96.3558894770282, None, None, 110.760986081042, 102.014765639009]"
CC(=O)C1=CNCCC1,"[82.2168566890204, None, 103.760495676989, None, None, None, None, None, None, 96.0534301390071, None, None, 108.596080031015, 87.5676259319942, 88.6883570060182, None, 98.3375628990187, None, 84.6007633799941, None]"
CC[C@]1(CO)CCCNC1,"[86.564866550029, None, None, 94.9107362500029, None, None, None, None, None, None, 99.7362804600186, None, None, 96.0779029900523, None, 92.4063478309766, None, 103.174402271042, 96.7719279440122, None, 95.776698670028, None, 90.6700304280087, None, 92.9001974140139, 90.0569541350227, None]"
NNC(=O)CN1CCCC1,"[None, 84.6082934880108, None, None, None, None, None, None, None, None, 88.1794472070189, None, 83.4938375040066, 85.3443615450072, None, 90.4767576559973, None, 96.0716278999968, None, None, None, None, None]"
CN1C(=O)OC(=O)C1=O,"[113.678902930952, None, None, None, None, None, None, None, None, 96.0026019099927, None, None]"
O=c1cc(C2CC2)[nH]cn1,"[None, None, None, 113.068336673959, None, None, None, None, None, None, None, 114.007717647013, None, None, None, None, None, 95.1021264949834, 102.792249290008]"
O=Cc1coc(C=O)c1,"[None, 104.945232669029, None, None, None, 104.485896080976, None, None, None, None, 118.952488567013, None, 120.002311124002]"
N#Cc1coc(C#N)c1,"[None, None, None, None, None, None, None, None, None, 120.078239713025, 121.338905294016]"
N#Cc1ccoc1C#N,"[None, None, None, None, None, None, None, None, None, 120.889608850009, 119.483361180993]"
O=Cc1ccoc1C=O,"[None, 104.932682488954, None, None, None, None, 104.265640421997, None, None, None, 120.36250129002, 118.279171410001, None]"
N#Cc1cocc1C=O,"[None, None, None, None, None, None, 104.897541985007, None, None, 120.039961664014, 119.831001167007, None]"
CC(C)(C)c1ccoc1,"[77.4433957259088, None, None, 105.033711437984, None, None, None, None, None, 100.946745320994, None, None, None, None, None, None, None, None, 117.614639379002, None, 117.48035245302]"
O=Cc1cocc1C=O,"[None, 105.278439948009, None, None, None, None, None, None, None, None, 118.456756457016, None, None]"
CC(C)(C)c1ccco1,"[73.5208369670031, None, None, 107.208657632022, None, None, None, None, None, 101.413612017028, None, None, None, None, None, None, None, None, 117.772144138033, 118.079623548041, 117.678017788021]"
CC1OCC=CCO1,"[92.4841589469942, None, None, None, None, None, None, None, 101.38474660303, None, None, 94.4620673150299, None, None, None, None, None, None]"
C[C@@H]1CO[C@@H]1C(C)(C)C,"[None, None, None, None, None, 82.8129902390134, None, None, None, 97.272680126032, None, None, None, 94.8542604400384, None, None, 98.7611314740194, None, None, None, None, None, None, None, None]"
C=CC(=O)/N=C(\N)NC#N,"[None, None, None, None, None, 109.265632134001, 90.5043680519632, None, None, 105.355623554992, None, 106.067846270013, 114.984121651009, None, 95.4685917509855]"
C1COOCO1,"[None, None, None, None, None, None, 95.8840027090068, None, 100.862659114993, None, 96.6376410179946, None]"
CN(C)C(C)(CO)CO,"[83.7128381450244, None, 79.5637486370843, 82.3047079490126, 80.8131190560332, None, None, None, 90.5853167130799, None, None, None, None, None, 103.084040975056, None, None, None, None, None, None, None, None]"
C#CCCc1ccc(C)o1,"[None, 125.377553217914, 63.6727107210055, 111.303153856993, None, None, None, 112.243162339045, None, None, 131.604952534029, 89.1796965530261, None, 85.008016721036, None, 118.147394520048, 118.191320150044, 86.3904190480414, None, None]"
C1CC(C2CCC2)C1,"[None, None, 89.4595655669972, None, None, None, None, None, None, 98.32689524601, None, None, None, 96.765652854028, None, None, None, None, None, None, None, None, None]"
CC(C)n1cccc1,"[82.0951199430424, None, 81.3276764360182, None, None, None, None, None, None, None, None, 89.7783401390485, None, None, None, 117.588911510032, 117.462782201029, None, None]"
CC[C@@H]1CCC[C@H](C)[C@@H]1C,"[88.405977955982, None, None, None, None, None, None, None, None, None, 99.2932591060313, None, None, 96.2128174250327, None, None, 96.7813405790241, None, 97.0329716880309, None, 96.8478565330345, None, None, 99.475864225034, None, None, None, 98.281714598017, None, None]"
CC[C@H](C)C1CCCCC1,"[88.0439052630401, None, None, None, None, None, None, None, None, None, 99.4739816980388, None, None, 96.2592530910225, None, None, 98.7492088030138, None, None, 93.7247442400366, None, None, None, None, 97.3988094350346, None, None, None, None, None]"
CC(=O)O[C@@H]1CC(C)=NO1,"[94.909481232006, None, 99.8071889769822, None, None, None, 107.65920909399, None, None, None, 97.2231069150145, None, None, None, 87.3981985019939, None, 88.6594915920197, None, None]"
CCCCN(C)N=O,"[89.3610466540319, 86.3697112509867, 78.3746190819833, 68.9538264649767, 68.8207945570273, 45.3444278489806, None, 100.319236321009, None, None, 97.0863099530032, None, 95.936085956018, None, 88.6394113039991, None, 89.1445560490078, None, None]"
CC1CCC(=CC=O)CC1,"[88.7379302169643, None, None, None, None, 97.3285284269624, None, None, None, None, None, None, None, 95.5677381730206, None, None, None, None, 110.230113466991, 86.6395401210188, None, None, None, None]"
C[C@@H]1CCCC/C1=C\C=O,"[None, None, None, None, None, None, None, 95.4309412110092, None, None, 99.1708948510193, None, None, None, 97.7157014800193, None, 96.8334238260353, None, 97.771549781021, None, 82.0449192230264, None, 105.268399804034, 86.5278435190155]"
CCCC[C@H](CC)C(O)O,"[89.298295754012, 86.9125065359717, 85.6738037699958, None, None, 87.1001317269974, None, 100.599732844014, None, 100.043759870027, None, None, 97.0907025160278, None, 96.5090016729983, None, 94.9132462859965, None, None, 95.000470037026, None, 99.4419787390126, None, None, 93.692113772012, None, None]"
C1C2CC3CC1CC3C2,"[None, None, None, None, None, None, None, None, None, None, None, 98.2384164769123, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1=NC2N=CNC(N1)N2,"[None, None, None, None, None, None, None, None, None, None, None, 94.6942456450144, None, None, 97.2086742080153, None, None]"
C1CCC2CC(C1)C2,"[None, None, None, None, None, None, None, None, None, 96.0245647249729, None, None, None, 96.0339773600205, None, 98.6431597820319, None, None, None, None, None, None, None]"
C1=Cc2ccncc2C1,"[None, None, None, None, None, None, None, None, None, None, 114.149534681012, 114.677269749999, 112.491028394026, 105.991917681026, 105.649297767, 80.1592546780075, None]"
C1=Nc2cnccc2C1,"[None, None, None, None, None, None, None, None, None, None, 108.333781269035, 107.216187740003, 106.283709366003, 112.011611518023, 85.1310084850108, None]"
CC1=CC(C)(C)C=C1,"[106.371560625995, None, None, 65.7974561949915, None, None, None, None, 86.9294492790003, None, None, 114.529805135015, None, None, None, None, None, None, 114.039093097005, 113.240901649023]"
CC(C)=C1CCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 85.3613042880358, None, None, None, None, None, 83.0363834430201, None, 94.5285832690403, None, 94.8649280930472, None, None, None, None, None, None, None]"
C1=CC2C=CC1N2,"[None, None, None, None, None, None, None, None, None, None, 106.837172304068, None, None, None, 89.6986464960713]"
C1N=NCO1,"[None, None, None, None, None, 75.7340612100154, None, None, None]"
C1=CONN1,"[None, None, None, None, None, 104.997943425003, 107.76023804302, 65.1963025730111, 63.709733752019]"
C1=CCC2(CC1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 107.925272910032, 107.584535523, 85.2753355550031, None, 98.9682094440316, None, 83.8778730120001, None, None, None, None, None]"
C1=CC2C=CC1C21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 108.417239966038, None, None, None, 106.260491533026, None, None, None]"
C1CCNCNC1,"[None, None, None, None, None, None, None, 97.3806116740092, None, None, None, 88.8257814770279, None, 92.7219848580358, 88.0840658390101, None, None, None, None]"
CC1CCC(C)(C)CC1,"[88.407860483013, None, None, None, 85.8438587089945, None, None, None, None, 100.349984262039, None, None, 95.221353205039, None, None, None, None, 99.2687862550218, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCCC1(C)C,"[None, None, None, None, None, None, 85.8513888170469, None, None, 99.1947401930304, None, None, None, 96.5253169070285, None, 97.153453416012, None, 96.704784481039, None, 97.6109074770342, None, None, None, None, None, None, None]"
C1=C[C@@H]2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, 111.849086687041, 111.687189365022, None, 98.9462466290157, None, 98.2195912070312, None, None, 84.6986547840323, None]"
C1=CC2CC(C1)C2,"[None, None, None, None, None, None, None, None, 109.561188873039, 108.923639729044, 103.952513431039, None, None, 102.337932774049, 84.2518683760189, None, None, None]"
c1onc2c1CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 116.78821002602, 90.5608438620347, None, 97.4973283480356, None, 96.5209243440039, None, 97.3630414220179, None, 91.3609178370122, None]"
O=C1NCNCN1,"[None, None, None, None, None, None, None, 108.030066913017, 90.2426967990175, None, 96.3050612480138, None, None, None]"
CCn1ccnc1,"[84.7689357919619, 83.5007401029535, None, None, None, None, None, 100.892152038025, None, None, 91.7932715380263, None, 118.56845305902, 115.304151241022, 115.336154199941]"
CC(=O)N(C)CO,"[87.5820586389934, None, None, None, 93.654463232, 92.7809707039225, 97.921524431999, None, None, 91.6382768150253, None, None, 91.3414650580256, None, 105.760366860005]"
C1CCC2=C(C1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 96.7104320620248, None, 96.6991369000176, None, 85.3656968510247, None, 83.3859059560294, None, 83.0765440190257, None, 97.693111156005, None, 93.4379726270116, None]"
CNC(=O)C1CC1,"[None, 98.6393947280057, None, 99.1583446710153, None, None, None, 92.6077782200388, None, None, None, 107.354867229045, None, None, None, None]"
NNCc1ccncc1,"[68.1706952330278, 56.780151864965, 93.6626208490151, None, None, None, None, None, None, 80.4234359670183, None, 77.8192736170299, 78.6249951730288, None, 112.113267976016, 105.952384614019, None, None]"
NNCc1ccccn1,"[67.4678851530187, 56.9232239169961, 90.2627770870025, None, None, None, None, None, None, 80.0042599550065, None, 76.7989439830021, 75.1172198630034, None, 112.129583210011, None, 112.164096204995, 105.901556385005]"
COCc1cccc(C)c1,"[84.2437107589682, 74.2813778750091, 98.0244359079889, None, None, None, None, 102.615919261025, None, None, 95.9712264600006, None, None, 82.6661531330274, None, 111.310056456047, 110.799264129981, 111.11050859398, 89.7149617300301, None, None, 110.903430624003]"
N=C(N)C(N)C(=N)N,"[None, None, 84.0918535810305, None, None, None, None, None, None, None, 76.453186524019, 104.921387327054, None, None, None, None]"
C=CCCC(C)(C)C,"[None, 98.0143957640142, 74.0931251750207, 84.2763412269928, 85.8507613080128, None, None, 109.542991112014, None, 105.504343188009, 82.7822422980197, None, 97.6780509400073, None, 99.9803814610087, None, None, None, None, None, None, None, None]"
CC(C)(C)c1n[nH]c(=O)o1,"[74.2211370109829, None, None, 110.833149615931, None, None, None, None, None, None, 101.64704536501, None, None, None, None, None, None, None, None, 95.7264979500121]"
C1CCC2=C(CC1)CCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.898435416006, None, 82.3279257820253, None, None, None, None, None, 83.5936114350044, None, 95.1196967470103, None, None, None]"
CN(C)C(=O)c1ccc[nH]1,"[88.4323333339868, None, 91.7480908900334, None, 107.942215652989, None, None, None, None, None, 91.6389043239881, None, None, None, None, None, 114.781436243986, 117.728846017035, 117.889488320986, 98.7812117620044]"
O=Cc1c[nH]c(C(=O)O)c1,"[None, 106.382228279004, None, None, None, 116.776287355014, None, 112.261360099999, None, None, 89.7224918380111, 117.334770364996, 103.313081760012, 113.419741713999, 119.467673455997]"
O=Cc1cc[nH]c1,"[None, 107.305294018063, None, None, None, None, None, 89.1000029100846, 118.508212195065, 118.252188523069, 99.7331429150978, 118.460521511078]"
O=Cc1ccc(C(=O)O)[nH]1,"[None, 107.985513774022, None, None, None, 114.947098619996, None, 112.046752022006, None, None, 91.8058217179947, 117.402541337003, 119.190941987018, 116.672120860992, 102.825507266995]"
N#Cc1cc[nH]c1,"[None, None, None, None, None, None, None, 119.414335191024, 118.93115326096, 98.9186362330141, 119.727462182018]"
N#Cc1cc[nH]c1C(=O)O,"[None, None, None, None, None, None, 115.471068635028, None, None, None, 119.836648748028, 117.031056009013, 102.226863681008, 112.809802966006]"
C1=C[C@]2(CCC1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 106.680295054, 107.468446358008, 97.8173579380123, None, 96.6301109100136, None, 82.8330705269984, None, 96.4067177060069, None, 95.8519997500163, None, 91.815861862005, None]"
C1=C\C=C/C/C=C\C=C/1,"[None, None, None, None, None, None, None, None, None, 87.746465997042, 95.2439435290177, 91.2128257130294, 103.234643135032, None, None, None, None, None, None]"
c1ccncc#1,"[None, None, None, None, None, None, 103.495686878997, 105.834412921996, 96.6872142289942]"
C1=C[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, 112.131465737042, 113.472452470009, None, None, 86.222246636038, None]"
C1C[C@@H]2CN[C@@H]2C1,"[None, None, None, None, None, None, None, None, 97.7282516600233, None, 96.2341527310145, None, None, 92.8550167660209, None, 92.9999713450117, None, 97.2463247480272, None]"
Cc1nc(N)nc(N)c1C,"[98.5772713370199, None, None, 111.455011035038, None, None, None, None, 105.368173734996, None, 92.8412115680201, None, None, 104.311448579024, None, 99.2242331160273, None, 88.0759082220306, None, None]"
CC1CCC(C=O)CC1,"[89.3365738029867, None, None, None, 82.6812133490251, None, None, None, None, 100.496193859026, None, None, 95.6436667620429, None, None, None, None, 84.1589970440394, 87.7809789920262, None, None, None, None]"
CC(C)c1c[nH]c(C=O)c1,"[78.2014265979925, None, 105.36252615401, None, None, None, 110.528180241988, None, None, None, None, None, None, 86.1532206460339, None, None, None, 117.688057932031, 97.9993355480522, None, 117.255076722018]"
CC(=O)OC(=O)CC(C)C,"[93.7316468389835, None, 95.7930139039868, 94.9803897489697, None, None, 83.1179596130282, 88.382760123005, None, 96.8434639700456, None, None, 90.9354667350162, None, 95.0550633200308, None, None, None, None, None, None]"
CC(=O)OC(=O)C(C)C,"[93.5233138510101, None, 95.0776536440095, 94.6691452849708, None, None, 80.6480841889861, None, 96.4613109890117, None, None, 85.3776195219946, None, None, None, None, None, None]"
CC(=O)OC(=O)C(C)(C)C,"[93.7799650319685, None, 94.9113637589656, 94.1828258100215, None, None, 76.6564994399694, None, None, 96.8980572530148, None, None, 101.701638648015, None, None, None, None, None, None, None, None]"
CCCCC#C[C@]1(C)CO1,"[89.6597409380269, 89.7645349409763, 77.6071755749947, 125.198713152973, None, None, None, None, None, None, 100.187459431021, None, None, 97.4044570160204, None, None, None, 87.58958874701, None, 99.6151712230033, None, None, 102.539990672003, None]"
C1=C[C@H]2C=C[C@@H](C=C1)O2,"[None, None, None, None, None, None, None, None, None, None, 106.705395414008, 107.957275869022, None, 114.423128604999, 114.41873604201, None, 107.939705616995, 106.704140396012]"
C1CCC2=NCCN2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 97.1509433800184, None, 97.4872882039896, None, 90.512525669014, None, 84.0008647760106, None, 88.5854455299926, None, 90.7842370660057, None, 98.5088728560142, None]"
C1CC[C@@H]2CCN[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 96.9953211480189, None, None, None, 95.7961514490503, None, None, 96.2793333790431, None, 90.0563266260243, None, 91.9859168010394, None, 95.7566183820431, None, 95.9605588070275, None]"
c1n[nH]c2c1CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.946471111033, 105.418374455012, 88.6751793170158, None, 97.4891707310205, None, 96.2310151860224, None, 97.5989848060286, None, 87.2915219720135, None]"
CCOC[C@@H]1CC[C@H](O)C1,"[88.5659927510417, 86.8698359240081, 89.8454836020216, None, None, None, None, None, None, None, 101.51589598402, None, None, 94.3641759110273, None, 96.1714018310303, None, None, 95.7415581660098, None, 96.7003919180145, None, None, 105.936069380025, 97.1885939200303, None]"
C=C1C=CC(=O)N=N1,"[None, None, None, None, None, None, None, None, 112.443337710039, None, 107.129591498043, 111.22408772305]"
CC1(C)C[C@](C)(N)C(=O)O1,"[85.7779702640539, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.2996630130353, None, 100.690721649034, None, None, 98.6826928490391, None]"
CO[C@@H]1N=C(N)CC(=O)N1,"[87.8092168970262, None, None, None, 106.142519841038, None, None, None, None, None, 95.8030540480328, None, None, None, 103.048900471037, None, 90.5219383040259, None, 111.417360495026]"
CCNNC(=O)OCC,"[86.7763370829945, 68.4587218639783, None, 84.8392167999628, None, 101.282462635967, None, 90.1579830840174, 100.540119488987, None, None, 93.9544125340275, None, 84.721872617045, 79.0065206450287, 96.1356338180136, None, 101.523426092037, None, None]"
NCC1CCNCC1,"[86.8014374430024, 80.3123668740133, None, None, None, None, None, None, 97.9579199540141, None, 90.0757794050109, None, 95.1278543640254, None, None, None, None, 93.7787100140074, None, None, None, None]"
CC(C)COCCCO,"[88.7404402529937, None, 86.8346954200255, 87.459694384017, 86.8924262480224, 88.4329608430209, 89.1087880359911, 97.1954965189772, None, None, None, 95.8105841560138, None, None, None, 94.6885980640287, None, 94.0560689920205, None, 99.3534999700219, None, 92.1126736190047, None, 105.986897609003]"
Cc1ccc2c(c1)OCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.738645103035, 113.638114846019, 113.719063507029, 91.4424940070202, None]"
CN(C)C(=NN)N(C)C,"[61.7073525329737, None, 90.662500319992, None, 63.6300401090062, None, None, None, 90.5953568570189, None, None, None, None, None, 81.8165059469967, None, None, None, None, None, None, None]"
CC/C=C(\C)C(C)C,"[73.6218659159621, 97.2582474189971, None, 96.7330223859678, 93.3513763849805, 75.0212109859961, None, 100.180556832003, None, None, 81.8949445720127, None, 106.038353347016, 86.7342939799936, None, None, 84.0234550999892, None, None, None, None, None, None]"
CCCC(C)=C(C)C,"[89.1232207429903, 72.2275409179868, 94.0780318070007, 95.2997918300193, None, 96.1607341779859, None, 100.07074275703, None, None, 96.8522490960234, None, 84.6911246760157, None, 85.1529713000267, None, None, 85.0136643020217, None, None, None, None, None]"
Nc1cc(C(=O)O)ncn1,"[115.326114056037, None, None, 103.752965568972, None, None, None, None, None, None, 109.039728894, None, 119.147016357021, 115.535702062008, 107.352357193016]"
CCCCC[C@H](C)C(C)C,"[89.2367998719889, None, 87.1164469609918, None, None, None, None, 85.9668504730407, None, 100.094588099041, None, None, 97.0298341430388, None, 96.4845288220244, None, 95.6938674820232, None, 96.2059148260145, None, None, 98.8565128420283, None, None, 93.7655323250406, None, None, None, None, None, None]"
O=C(O)C(=O)c1ccc[nH]1,"[None, None, 87.0756588760592, None, None, None, None, None, None, None, 117.213033619018, 118.66320691803, 118.343804837016, 117.853092799042, 105.752836752024]"
C#C[C@H](N)CCCN,"[None, None, None, None, 90.5219383040259, 81.2919084230014, 87.4847947440249, 130.875787076015, None, 101.841573155018, None, 97.5425089960285, None, 97.4132421420339, None, 89.5047462150258, None, 99.2499609850337, None]"
C1=C(N2CCCC2)CCC1,"[None, 99.4313110860038, None, None, None, None, None, None, None, None, None, 113.380836156026, 88.9933263799973, None, 96.6238358199937, None, None, None, None, None, 85.5024938130003, None, 95.3474825140059, None, 82.594617106994, None]"
CNC1CCN(C)CC1,"[82.5826944359885, None, None, None, None, 81.889296991027, None, None, None, 90.3769837250352, None, None, 96.3439668060226, 90.9247990820432, None, None, None, None, 91.4644568220361, None, None, None, None, None, None]"
C=CNC(=O)OC(C)(C)C,"[None, None, 90.5169182319672, None, 101.020791382986, 94.2091811879906, 88.2032925489587, None, None, 111.611260776, None, 109.819722580993, None, 102.211803465011, None, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@H](O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.496193859026, None, None, None, 96.7706729260154, None, 98.0087481830285, None, None, 103.235270644031, None, 98.9845246780261, None, None, 98.266026873021, None]"
C[C@]1(C=O)NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.458165156023, None, None, 90.956802040998, 110.504962409011, 122.39688546802]"
CC(C)NNC(=O)CC#N,"[86.5196859020004, None, 72.6780923800264, 82.8525233059849, 85.165521479995, None, 81.92255496805, None, None, None, None, None, 93.2836054130089, None, None, None, 83.9895696140391, 79.3347078520205, 91.2667914870358, None]"
CC/C(C)=N\N=C(N)N,"[75.4918427359849, 94.295777429986, 96.7505926380304, None, 65.8282041360208, None, 108.139880988025, None, 100.048779942014, None, None, 84.3623099600254, None, 85.4202901340295, None, None, 92.4741188030195, None, None, None]"
CC(C)N(CCO)C(=O)O,"[83.2058108730204, None, 92.6397811790293, 95.5526779570229, None, 97.5726294280595, 99.632741475066, None, 110.454134180068, None, None, None, 95.7202228600279, None, None, None, 93.6839561550326, None, 90.652460176053, None, 108.597962558046, 111.089800797032]"
Nc1ccc2cn[nH]c2n1,"[108.46304812303, None, None, None, None, None, None, None, None, None, None, 96.8164810830067, None, 112.981740432, 110.863897556996, 114.416853515015, 102.983012026025]"
NCCN1CCCC1,"[85.9894407971263, None, 77.5921153591041, None, None, None, None, None, 98.1907257931041, None, 87.4665969831065, None, 89.2035418951086, None, 89.5819298221163, None, 95.7603834361049, None, None, None, None, None]"
C#CCC(C)C,"[None, 125.396378487992, 77.0097870070048, 89.3861470140042, None, 131.526513908995, 89.0033665239897, None, 96.1011208229937, None, None, None, None, None, None]"
CC[C@H](C)CC(C)(C)CC,"[87.1377822670093, None, None, None, 80.9524260540025, 82.7088237449911, None, 80.8193941459817, 87.229398580992, 99.12822423902, None, None, 95.0506707570063, None, None, 97.8537534599918, None, None, 93.9644526780021, None, None, None, None, None, None, None, 95.6122913120151, None, 98.7253634610027, None, None]"
CCO/C=C(\C#N)C(N)=O,"[None, 76.967743904004, 110.687567528013, None, None, None, 101.628847603984, None, None, None, None, None, None, None, 111.878579610003, None, None]"
CCC(C)(C)C(C)(C)C,"[86.9093689910153, 80.3462523599991, 82.5218260629638, None, 75.4397594890094, 82.0781772000138, None, None, 98.9449916109119, None, None, 95.7195953509939, None, None, None, None, None, None, None, 99.6986299200066, None, None, None, None, None, None, None, None]"
CC(=O)/C(C)=C/C(=O)O,"[None, None, None, None, None, 101.416749562021, None, 96.0948457330095, 94.0686191720245, None, None, 84.0127874470162, None, None, 111.866029430034, 111.626320992033]"
C1CC2=NCC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 95.6725321760057, None, 97.1101552950143, None, 80.7296603590299, None, 96.8817420190203, None, None, 94.9973324919982, None, None, None]"
C1=CC2C=CC1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 99.2323907330423, None, None, None, 96.2059148260145, None, None, None, None, None]"
N=Cc1ccccn1,"[None, 103.857759572064, None, None, None, None, None, None, 90.1466879220816, None, 112.493538430055, 110.781693878061, 112.739521958076, 105.865160863061]"
O=C1COc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.087461018006, None, 113.999560029998, 110.796754093987, 112.318463418998, 112.877573938013]"
Cc1ncn[nH]1,"[111.791983368007, None, None, None, None, None, 91.9168908109996, None, None, None, 106.237901209012]"
CC1(C)CCNN1,"[84.8825149209962, None, None, None, None, None, None, None, None, None, None, None, None, 101.765017056997, None, 93.6563457589953, None, 76.3076044359942, 75.9492967970071]"
C[C@@H]1CC(C)(C)NN1,"[None, None, None, 84.561857822021, None, None, None, None, 100.90846727202, None, None, None, 101.569234249028, None, None, None, None, None, None, None, 76.0660134709977, 75.7528864800036]"
CC1(C)CN=NC1,"[85.9172772620232, None, None, None, None, None, None, 101.41298450803, None, None, None, None, None, 85.4190351160327, None, None, None]"
CC1CNNC1,"[90.6198297080284, None, None, None, None, None, 99.8856276020339, None, None, 94.5047379270292, None, None, None, None, None, None]"
C[C@@H]1CCNN1,"[None, None, None, None, None, None, 100.578397538033, None, None, None, 92.3856400340289, None, 86.6558553550133, None, 71.6263872960064, 71.4488022490267]"
Cc1nn(C)c(C)c1N=O,"[None, None, None, None, None, 113.916728841993, None, None, None, None, 92.5958555489975, None, None, 92.7175922950112, None, None, 89.2625277409953, None, None]"
CNC(=O)C[C@H](N)C(=O)O,"[101.423652160967, 103.306179160994, None, 89.4564280220051, None, None, None, None, 111.955763216986, 92.2394304370413, None, None, 110.088296432993, 90.913503920036, None, None, 98.5490334320198, None, None]"
CO/C(N)=N\C=N\N,"[42.1039713730292, 92.274570941024, 98.4561621000046, None, None, None, 65.2276780230389, 96.177049412016, None, None, 77.2030597790162, None, 98.6249620210065, 82.4458974740128, None]"
CNCCC[C@@H]1CCCO1,"[82.6021472150464, 83.162512751987, 81.0729077820193, 89.3378288210192, None, None, None, None, None, None, 91.1450547410221, None, None, 93.0357393580284, 90.6505776490221, None, 97.6291052380239, None, 97.1308630920334, None, None, 96.9984586930467, None, 96.2598806000209, None, 91.7499734170287, None]"
CNC[C@@H]1CCCOC1,"[83.2547565749682, 83.0068905200232, None, None, None, None, None, None, None, 91.4751244750092, None, None, 92.5331046490133, 91.0766562600165, None, None, 97.2293820049987, None, 98.6199419490192, None, 94.7099333700105, None, 94.3654309290242, None]"
NC[C@@H]1CCCOC1,"[86.7443341240396, None, None, None, None, None, None, None, 99.1847000490201, None, 91.3521327110344, None, None, 97.3128407020376, None, 98.5822914090429, None, 95.1341294540096, None, 94.2637744710311, None]"
CCNC[C@@H]1CCCO1,"[82.2695674449586, 85.5790499109854, 85.165521479995, None, None, None, None, None, None, 100.403950036009, None, None, 90.2483443800032, None, 94.1665105759914, 90.9059738120194, None, None, 97.120195438989, None, 96.8152260650099, None, 93.9305671920163, None]"
C[C@]1(CN)CCCO1,"[None, None, 89.5900874390244, None, None, None, None, None, 101.517151002017, None, None, 91.5052449070045, None, 101.202141484027, None, 97.1082727680191, None, 97.5544316670341, None, 92.4885515100188, None]"
CNC[C@@H]1CCOC1,"[82.4534275819938, 82.8362080720261, None, None, None, None, None, None, 91.6370217970285, None, None, 92.8104636270264, 90.0519340630354, None, None, 96.2843534510304, None, 91.6577295940119, None, 91.7926440290279, None]"
CNC[C@@H]1CCCCO1,"[83.2773468990181, 85.7597725030285, None, None, None, None, None, None, None, 91.1896078800167, None, None, 93.659483304023, 91.0509283910101, None, None, 98.8797306750053, None, 97.7627646550075, None, 98.7717991270281, None, 94.8153548820297, None]"
CCCNC[C@@H]1CCCO1,"[89.394932139982, 80.4303385659652, 85.713336837003, 85.7610275209896, None, None, None, None, None, None, 100.098980661995, None, None, 97.2814652520099, None, 90.3041926810049, None, 94.0874444420126, 90.8720883259979, None, None, 97.1421582540049, None, 96.8102059930226, None, 93.945627408014, None]"
COC1=CC(=O)C[C@@H]1C,"[70.0105516210197, 109.566208944991, None, None, None, None, None, None, None, 98.735403605013, None, None, 115.931660241007, 93.2409348010097, None, None, 101.241674550999, None, None]"
COC1=C(C)C(=O)[C@H](O)C1,"[62.4955038369814, 106.086044031038, None, 110.945473727004, None, None, None, None, None, None, 96.4468782820481, None, None, 89.2167195840396, None, None, None, 103.559692797032, 89.9421199880273, None]"
COC1=C(C)C(=O)CC1=O,"[69.5863555369849, None, None, 111.989021194009, None, None, None, None, None, None, 97.6598531790533, None, None, 83.8107295490269, None, None, 92.5287120860244, None]"
COC1=C(C)C(=O)C[C@@H]1O,"[61.4099132670113, 106.303789654024, None, 106.274296731027, None, None, None, None, None, None, 97.1440407810358, None, None, 88.6381562860379, None, None, 94.0334786680062, None, None, 104.590690084033]"
COC1=CC(=O)[C@H](C)C1,"[70.2816355089773, 109.262494588973, None, None, None, None, None, None, None, 98.735403605013, None, None, 121.276781902995, None, 100.472976026013, None, None, 88.6852194609904, None]"
C[C@@H]1CC(=O)C=C1O,"[None, None, None, None, None, None, 118.836399402021, None, 101.137508057012, None, None, None, 93.3626715470233, None, 116.429274878034, 87.8587901080081]"
C/C=C/N1CCCCC1,"[100.596595299022, None, None, None, None, None, None, None, None, 84.2129628180101, None, None, 106.990912009037, 104.832281049029, 89.8373259850065, None, 98.8803581840394, None, 98.3902736550283, None, None, None, None, None]"
CC/C=C/N1CCCCC1,"[73.1261338060009, 98.6795553039757, None, None, None, None, None, None, None, None, 100.182439358998, None, None, 82.1095526500059, None, 107.085665868011, 104.857381409002, 89.8498761650105, None, 99.7488306400226, None, 98.2465740939987, None, None, None, None, None]"
C=C(C#N)c1ccco1,"[None, None, None, 119.325856421962, None, None, None, None, None, 113.047628877012, None, 119.327111439995, None, 118.241520870025]"
CC(=O)[C@@H]1CCC[C@H](C)C1,"[84.2204929260268, None, None, None, None, None, None, None, None, None, 94.6377698350143, None, None, None, 97.8493608970385, None, 97.4496376640133, None, 97.8079453030361, None, None, 100.458543319014, None, None, 98.0388686150238, None]"
C#C/C=C/C=C/C=O,"[None, 138.662546257009, None, 119.502813959979, None, 98.5785263550167, None, 128.317432883018, 100.708919410024, 110.326122344034, None, 112.069969855019, None]"
CNC(C)(C)[C@H](C)O,"[81.9608330170247, 83.0445410599995, 84.7312852520213, None, None, None, None, 91.4136285930218, None, None, 93.8251456800328, None, None, None, None, None, None, None, 99.8900201650228, None, None, 104.878716715019]"
CCCCC/C(CC)=N/O,"[89.1150631260109, 87.8186295319668, 87.7897641179684, 75.5941267029764, 95.7239879139828, 95.0807911889659, 77.5092841709922, None, 62.7684702519699, 100.253975384996, None, None, 96.7261197870208, None, 97.5224287080435, None, 95.9542837170077, None, 85.1736790970101, None, 85.6487034099879, None, 100.427167868986, None, None, 82.2074440540085]"
CCCC/C(CCC)=N/O,"[89.5530644080465, 87.5651158960005, 75.7629266240139, 95.4246661209894, 95.5162824350078, 75.9888298640143, 89.7362970360119, None, 63.5660341910251, 100.009874384041, None, None, 97.3366860440131, None, 96.8378163890242, None, 84.9157728980192, None, 86.3163729860143, None, 97.1220779660199, None, 100.208794737038, None, None, 82.2294068690244]"
CCCCCC/C(C)=N/O,"[88.80632869797, 87.4207888259725, 88.1976449679373, 87.9196584809971, 75.6888805619868, 97.1779262669859, 97.8292806090179, None, 63.0464567389815, 100.058820086025, None, None, 96.7060394990002, None, 97.1747887220295, None, 97.5625892840135, None, 96.3383192250369, None, 85.3462440720381, None, 89.4288176260035, None, None, 82.5877145080115]"
Cc1coc(C)n1,"[110.82624701702, None, None, None, 112.857493650028, None, None, 90.7472140349922, None, None, 119.468928473993, 90.0086359420021, None, None]"
CC[C@H](C)CCCCO,"[88.2315304539944, None, None, None, 85.4824135250154, None, 85.4554306380121, 94.759506581028, 99.2248606250257, None, None, 96.0779029900523, None, None, None, None, None, 95.7917588860257, None, 94.2167112960429, None, 95.8714525290385, None, 93.152456032019, None, 103.200130140048]"
C[C@@H]1CC=CC(=O)C1,"[None, None, None, None, None, None, None, None, 100.722097098991, None, None, None, 82.6441903180116, None, 107.578887942015, 111.79072835001, 92.2971612650026, None]"
Cc1cc(N)cc(C)c1N,"[103.25346840502, None, None, 103.971338701027, None, None, None, None, 105.077637068016, None, 89.4093648470169, None, None, 111.633223591051, 86.1613782630489, None, None, None, None, None, 84.74195290503, None]"
O=C(O)C#CCO,"[None, None, 122.939053244007, None, 121.627559434001, 81.0496899490066, 113.310555148025, 78.8377207240268, None, 107.563827726017]"
C#CCOCCOCCO,"[None, 118.074603476018, 71.5994044090032, 85.5702647850076, 83.2246361430085, 84.9151453890208, 86.8855236490398, None, 97.4170071960243, 131.876663931021, 81.7305372140355, None, 94.714325933035, None, 92.9409854990179, None, 95.8978079070433, None, None, None, 106.556048272029]"
CC[C@H](C)[C@H](CC)C(C)C,"[87.5839411659886, None, None, None, None, 85.0130367929876, None, 82.7690646090173, None, 99.3861304380109, None, None, 95.563345609996, None, None, 97.9685876070229, None, None, None, 93.1060203660293, None, 98.3871361100006, None, None, 90.9009537399964, None, None, None, None, None, None]"
C#CCN(C)C,"[None, 114.929528368022, 67.8556857150027, 81.1475813529913, None, 131.512708710994, 78.3514012490062, None, 91.9055956490103, None, None, None, None, None]"
CC(=O)C/C(C)=N/CCO,"[85.0751601839735, None, 73.5038942240103, 82.1628909149783, 90.8620481819876, None, 77.8042134010679, 75.7045682870186, 98.1235823299882, 94.9000685970298, None, None, 86.7330389619968, None, 91.7060477869969, None, None, 83.5521958410019, None, 93.520176306018, None, 104.452638104025]"
Nc1ccc(C(O)O)cc1,"[106.290611965021, None, None, None, 101.684068395988, 90.1491979580039, None, None, None, None, None, None, 111.791355859009, 111.149414152024, 85.6794513510173, None, None, None, None]"
C#CCOc1cccnc1,"[None, 118.501937105009, 55.7027189119743, 101.67277323398, None, None, None, None, None, None, 132.063034104014, 84.7965461879992, None, 112.899536752993, 112.000316356016, 106.999697135014, 107.045505292006]"
C#CCN(CCO)CCO,"[None, 112.376194246995, 66.4864610769997, 82.3059629670094, 80.7371904670108, 95.624213982985, None, None, None, 131.42862250501, 76.7361930830179, None, 94.9603094610204, None, 92.6021306390174, None, 102.849352609006, None, None, None, None, None]"
C=C(O)OC(=C)O,"[None, 112.029181770015, None, None, None, None, None, None, None, None, None, None]"
C[C@H](NO)[C@H](C)NO,"[None, None, 66.2034545180008, None, None, None, None, 100.627970749014, None, None, None, 82.7577694470102, 71.2574120040106, None, None, None, None, None, None]"
OC(O)COCC(O)O,"[101.917501743933, None, None, None, None, None, None, None, None, 92.0135271969696, None, 95.8231343359821, None, None, None, None, None, None]"
ON1CC=CCC1,"[63.8609634209939, None, None, None, None, None, None, 71.9093938550053, 82.6467003540052, None, 109.510360643989, 108.95125012501, 84.9415007669899, None, 93.7969077749971, None]"
CN1COCN(C)C1,"[79.3711033739643, None, None, None, None, None, None, None, 91.2002755330254, None, None, 90.766039305016, None, None, None, None, None, None, 87.663007300003, None]"
CN1CCC[C@@H]1O,"[81.8252910730102, None, None, None, None, None, None, 91.1651350290071, None, None, 90.0513065540013, None, 96.0546851570039, None, 96.2341527310145, None, None, 104.315841142013]"
C[C@@H]1CN(C)C(=O)N1C,"[None, None, None, 90.2257540559889, None, None, None, 91.1281119979936, None, 100.878346840024, None, None, None, 90.0695043150267, None, 92.6611164850111, None, None, 92.0988684210395, None, None]"
OCC1=CC=CCN1,"[None, 98.2001384279733, None, None, None, None, None, None, 101.564214177005, 76.9294658549936, None, 115.293483588013, 109.31457783602, 110.896528025021, 66.2611853459977, None, 74.163406182986]"
C/C(N)=N\C(C)C,"[89.5229439759799, 96.2749408160185, None, 77.6379235159884, 74.9421448519817, None, 94.7080508430152, None, None, 97.901444144014, None, 86.5792992570282, None, None, None, None, None, None]"
OC(O)C(O)O,"[101.923776834024, None, 90.3763562160011, None, None, None, 96.357144495025, None, None, None, None]"
C=C(C)C(O)O,"[None, 102.115167079005, 95.7214778779891, 87.5055025410083, None, 110.460409270016, None, 88.5026143420234, None, None, 80.7604083000236, None, None]"
OCCCC1=CC=CCN1,"[97.0097538550181, 87.1829629150022, None, 100.151691418004, None, None, None, None, None, None, 103.286098873009, 92.1823271180072, None, 98.1279748930128, None, 79.7206258870092, None, 114.006462629016, 110.558300674019, 111.291231186023, 65.9976315660211, None, 75.6386798420066]"
OC(O)c1cccnc1,"[88.7027897129104, None, 101.206534046981, None, None, None, None, None, None, None, 84.0121599380177, None, 111.220950178022, 112.108875413027, 106.249196371019, 106.071611324039]"
NC(=O)[C@@H]1NCN[C@@H]1N,"[104.650303439025, None, None, None, None, None, None, None, None, 114.612008814021, None, None, 92.8148561900153, 91.6803199180262, None, 97.9416047200196, None, 104.548019472034, None]"
CC(N)(C(=N)N)C(=N)N,"[67.799837414001, None, 84.095618635021, None, None, None, None, None, 100.735902296992, None, None, 104.291995800002, None, None, None, None, None, None, None]"
OC[C@@H]1C=CCCN1,"[98.6029992059906, None, None, None, None, None, None, None, 104.352864172991, 92.3517545480074, None, None, 109.179035892005, 108.064579908001, 84.1244840490195, None, 91.4424940070202, None, 94.7187184959883]"
CN(C)C1=CCNC=C1,"[None, None, None, None, None, None, None, None, None, 90.7390564180128, None, None, None, None, None, 110.908450695991, 71.5096706220157, None, 77.2758508230108, None, 112.541229114006]"
C[C@H](O)CO[C@H](C)[C@H](C)O,"[None, None, None, 88.4442560050281, None, None, None, None, None, 101.78823489001, None, None, None, 105.144153022027, 93.7617672710145, None, None, 99.9314357590252, None, None, None, 102.077516539029, None, None, 104.86428400802]"
C[C@@H]1O[C@H](C)N1C,"[None, None, None, None, None, 80.2245156139854, None, 101.535976272041, None, None, None, None, 101.526563637029, None, None, 92.9874211650433, None, None]"
OC(O)c1ccncc1,"[88.3055765159858, None, 99.7626358379877, None, None, None, None, None, None, None, 82.1415556089965, None, 112.748307084018, 106.199623160001, None, None]"
CCc1[nH]ncc1C,"[77.172939347128, 109.135110262081, None, None, None, None, 110.171127621069, None, 99.9885390781308, None, None, 85.6681561891171, None, 105.564584052106, 114.888112774109, 90.0456589731226, None, None]"
CCCc1ccn[nH]1,"[89.092472801961, 76.6897574169568, 109.399919059983, None, None, None, None, None, 99.1589721800137, None, None, 96.6250908380262, None, 87.0813064570092, None, 118.962528710988, 115.119663595024, 106.214055867001]"
NC1=CCNCC1,"[103.724727664008, None, None, None, None, None, None, 87.0681287680068, None, 109.893141134022, 76.0484432190064, None, 93.7755724690153, 90.728388765004, None, 86.653972828018, None]"
OC(O)C1=CCNC=C1,"[87.5318579189775, None, None, None, None, None, None, None, None, None, 81.818388473992, None, 111.682796801997, 66.027124489018, None, None, 107.02981756701, 114.805281585997]"
CCCc1cc(C)[nH]n1,"[89.2160920750055, 78.5565966919875, 106.496434917001, None, None, 110.328004870994, None, None, None, 100.03622976201, None, None, 96.9131174690124, None, 88.4442560050281, None, 118.479346781031, 89.2380548900214, None, None, 102.950381558001]"
N[C@@H]1N=CC=CN1,"[None, None, None, None, None, None, None, 101.692226013003, None, None, 103.553417707012, 115.321093984014, 107.199872506008, 88.4624537660178]"
O=C(O)[C@@H]1N[C@@H]2C[C@@H]21,"[None, 110.547005512011, None, None, None, None, None, None, None, None, None, None, None, 105.389509041013, None, None]"
CC1=CCN(O)CC1,"[101.930051924044, None, None, None, 63.788799885962, None, None, None, 88.2428256160373, None, None, 109.76261926203, 79.3008223660347, None, 71.8064823790511, 93.7510996180414, None, 86.4977230870202, None]"
NCCCNCCN,"[86.3948116109946, 80.9831739949962, 82.1584983519894, 82.231916905018, 83.3124874030007, 75.0431738010119, 87.7847440459454, 97.8939140359974, None, 90.2514819249953, None, 97.7677847269948, None, 91.5899586220046, None, 92.2814735400065, 90.2834848840215, None, 90.4409896430162, None, 99.2066628640003, None]"
NC(=O)C(=O)NCCO,"[110.984379285013, None, 89.9025869210201, None, 107.757728007027, None, 80.601648523032, 97.7006412640216, 118.614261216011, None, 118.178142461042, None, None, 91.7060477870325, None, 104.218577247045]"
OC(O)[C@@H]1CCCC[C@@H]1O,"[100.045014887988, None, None, None, None, None, None, None, None, None, None, 93.3256485160098, None, None, 97.8368107169989, None, 97.5004658930277, None, 97.7784523800035, None, 98.0834217540183, None, None, 103.520159730025]"
NC[C@@H]1C=CC=CN1,"[89.3008057900413, None, None, None, None, None, None, None, 97.804807758044, None, 90.2608945600429, None, None, 110.369420465032, 108.683931291043, 114.957138764042, 107.411970548044, 79.3497680680181]"
OC(O)C1CCCCC1,"[101.655202981989, None, 87.8851454860129, None, None, None, None, None, None, None, 94.591961678023, None, 97.3373135530115, None, None, None, None, 97.5299588160245, None, None, None, None, None]"
NC(=O)C1=CCNC=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 60.6606675210125, None, 77.8004483470418, 108.215182068013, 116.470690472037]"
CC1NCCN1,"[84.3748601399937, None, None, None, None, None, 101.482010497998, None, None, 89.8084605710081, None, None, None, None, None, None]"
Cc1nc2ncccc2[nH]1,"[109.603231976004, None, None, None, None, None, None, None, None, None, None, 91.027083048999, None, None, 106.361520482021, 112.685556183998, 111.044620149004, 101.218456718022]"
C[C@H](NN)[C@H](C)NN,"[None, None, 65.5395499960362, None, None, None, None, 98.1323674560374, None, None, None, 76.5222125140231, 76.4519315060221, None, None, None, None, None, None, None, None]"
OC1CCC(C(O)O)CC1,"[96.5372395779983, None, None, None, 87.8010592800112, 101.429927250987, None, None, None, None, 103.773673365991, 92.2061724600183, None, None, None, None, 97.3642964400148, 94.3648034199901, None, None, None, None, None, None]"
C[C@@H]1CCCCN1N=O,"[None, None, None, None, None, None, 50.0400776959319, None, None, 101.867928533023, None, None, None, 99.2060353550019, None, 97.70126877302, None, 98.5691137200048, None, 90.7767069580247, None]"
CN(C)CCNC=O,"[79.5926140509757, None, 82.3197681650102, 76.6163388640351, None, 103.557182760967, None, 92.6077782200031, None, None, None, None, None, 91.1224644170078, None, 90.3838863240177, None, 109.657197750011, 94.4212792300258]"
CCCNCCC#N,"[89.4953335800139, 81.5259692799812, None, 84.8837699390287, 75.5897341400231, None, None, 99.2568635840162, None, None, 97.2456972389932, None, 91.141289686996, None, 92.7257499119193, 91.0063752520156, None, 92.0838082050062, None]"
Cc1ccncc1C(N)=O,"[101.29375779801, None, None, None, None, None, 99.9628112090174, 100.055055032034, None, None, 92.7025320790136, None, None, 112.30967829302, 106.27304171303, 103.232133099039, 111.583022871035, None]"
C#C[C@](O)(C=C)CC,"[None, None, None, None, None, None, 92.6761767010088, 131.419837378997, 108.074620052011, 107.915232765986, 110.097709068004, None, 99.2612561470051, None, 100.459170828013, None, None]"
CCOC/C=C/COCC,"[87.5312304100147, 85.2822381539857, 70.8074880510051, 96.316356410021, None, None, None, None, None, 101.36027375202, None, None, 93.7197241680136, None, 79.5806913800058, None, 108.295503220025, None, None, None, None, None, None, None, None]"
C/C(N)=C1/C(=O)COC1=O,"[None, 121.06844891495, None, None, None, None, None, None, None, None, 93.0614672270347, None, None, 106.967066667026, None, 86.7173512370007, None]"
COc1ccc(N)nn1,"[70.410902362972, 104.832908557992, None, None, None, 107.287723766001, None, None, None, 97.614672530989, None, None, 112.402549624999, 110.880840300025, 93.9851604750212, None]"
N[C@@H]1CCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 98.902948508018, None, None, 95.629234055008, None, None, None, 110.894645498026, 111.010107154019, 111.047130185033, 109.810937455015]"
NC(=O)N[C@H](N)CC(=O)O,"[100.966825609051, None, 98.3526231150163, None, None, None, 95.7948964310534, None, 110.854484922056, 110.984379285013, None, 105.739659063057, None, 106.384110805999, None, 94.3528807490559, None, 110.145399752062]"
N#C/C=C(\N)C(C#N)C#N,"[None, None, None, 115.82749374702, 82.7364341409927, None, None, None, None, 111.33076425303, 93.7303918210224, None, 72.500507333011]"
COc1ncccc1C#N,"[80.6079236129805, 106.638879459998, None, None, None, None, None, None, None, None, None, None, None, 106.83403475904, 114.161457352017, 112.556289330004]"
CC(=O)O/C(C)=C/C(C)C,"[94.9552893889974, None, 72.2407186069892, 102.26074916703, 102.135874875988, None, 99.6547042900105, 73.0602453609889, None, 97.2814652520455, None, None, 88.0890859109974, None, None, 108.794372875013, 83.3507654520111, None, None, None, None, None, None]"
CC(C)(C)C[C@]1(CO)CO1,"[84.135779210991, None, None, 81.7286546870045, None, None, 94.7933920670138, None, None, None, 98.6582199980295, None, None, None, None, None, None, None, None, 97.7527245110328, None, 90.611672091049, None, 105.961797249031, 103.865917189043, None]"
C=CCCN1CCCC1,"[None, 98.9067135620085, None, 78.0470593840255, None, None, None, None, None, 109.590054287038, None, 105.883986133013, 83.8057094770396, None, 90.2721897220144, None, 89.5756547320251, None, 95.7641484900241, None, None, None, None, None]"
O=Nc1cccc(N=O)c1,"[None, 52.862613178011, None, None, None, None, None, None, None, None, 113.674510368034, 111.885482209021, None, 115.801138369015]"
CO[C@](C)(CO)CCO,"[85.9066096089788, None, None, None, 101.461302701015, None, 88.7693056669921, 97.2488347839852, 95.809329138017, None, None, 101.913109181016, None, None, 97.1547084340089, None, 107.335414450023, 96.8491115510314, None, 93.276075305028, None, 106.133734715025]"
CCCCCCNCCN,"[None, 87.0336157729869, 87.1942580769737, 87.2024156939888, 81.6213506479901, 81.9131423330025, 83.2673067549721, 74.5443041459874, 87.2783442830111, 99.5938359170215, None, None, 96.5410046319888, None, 96.8189911189647, None, 96.6476811620049, None, 96.8371888799901, None, 91.669024756019, None, 92.1415390329675, 89.7337870000183, None, 89.9571802039893, None, 100.092705571903, None]"
NC1=NC=NC1=C(N)N,"[None, None, None, None, None, None, 111.443715872995, None, None, 78.0891024870264, None, 112.662338351021, 81.4036050250048, None, None, None]"
C=CCCC=C(C)C,"[None, 100.119688458978, 59.9158143379669, 99.6245838580152, None, 98.776191690017, None, 109.329638052017, None, 106.30504467202, 84.7306577430229, None, 83.2723268269951, None, 106.343950229994, 87.1886104959523, None, None, None, None, None]"
C[C@H]1CCCC[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, None, 100.110275824002, None, None, None, 94.9759971860164, None, 96.5453971950134, None, 96.5341020330063, None, 94.9985875100307, None, None, 100.099608171029, None, None]"
C=C(OC(C)=O)OC(C)=O,"[None, 104.846086246887, 66.8058631579067, None, None, None, None, None, None, 115.476088706873, None, 97.4377149929007, None, None, None, None, None]"
Cc1ccccc1[C@H](C)O,"[101.884243767017, None, None, None, None, None, None, None, None, None, 89.9189021550146, None, None, 110.707647815998, 111.129333864004, 111.095448378018, 110.121554410016, None, None, None, None, 105.275302403016]"
Cc1cccc([C@H](C)O)c1,"[102.619056806017, None, None, None, None, None, None, None, None, None, 89.8046955170176, None, None, 111.147531624993, 110.796126584989, 111.271150898002, None, 101.684068396023, None, None, 104.334038903003, 110.914725786011]"
O=C1CCN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 110.398913388064, None, None, 89.8479936380153, None, 91.6075288740673, None, 95.8601573670313, None, None, 90.3713361440494, None]"
CCCCCOC[C@@H]1CO1,"[89.3899120679947, 87.2984245709604, 88.7718157029858, 85.9950883780051, 85.7829903359699, 82.312865565992, None, None, None, None, 100.153573944999, None, None, 96.8353063529949, None, 97.0605820839968, None, 98.2082960449884, None, 93.8640512380059, None, 93.8634237290075, None, None, 103.59671582801, None]"
CC#CC(C)=O,"[127.752674783017, None, 115.44785080198, None, None, 89.5706346600378, None, None, None, None, None]"
CCC/C=C(/C)CC,"[89.57941978598, 72.2482487150058, 98.897928435995, None, 97.4113596149673, 95.8482346959901, 75.8984685679927, 100.105255752014, None, None, 97.08191739005, None, 82.599637179017, None, 105.623569898029, 87.0091429220487, None, None, 84.5976258350377, None, 99.8668023320101, None, None]"
C=Cc1ccc(CO)nc1,"[None, 116.357738852037, None, None, None, 98.142407600012, 86.0948623090029, None, None, None, 109.038473876039, None, 102.004097986036, 110.004210227026, 112.118288048039, 76.8403595770402, None, 104.147041221011, None]"
C=Cc1cncc(O)c1,"[None, 115.437810657969, None, None, None, None, None, None, None, 108.907324495014, None, 101.675910779008, 107.142141678012, 104.922014836017, None, 110.870172647016]"
C=CCc1cccnc1,"[None, 88.3959378120074, 88.5735228589871, None, None, None, None, None, None, 109.719948650031, None, 105.670633073017, 77.9359902910206, None, 110.356870285028, 111.990903721004, 106.26300156902, 105.265262259006]"
C=CC=C1C=CC=C1,"[None, 116.985247851986, None, None, None, None, None, None, 110.31357216403, None, None, 108.135488425036, 115.781685590029, 114.27754651701, None, None]"
CCC(CC)=C1C=CC=C1,"[68.7944391790225, 96.8302862809719, None, None, None, None, None, None, None, None, 100.12094347701, None, None, 77.3448768130149, None, None, None, None, None, None, 114.195970347002, 114.278174026008, None, None]"
C[C@H](O)C(=O)CCC(=O)O,"[None, None, None, None, 87.6950102590292, 81.2981835130569, 96.4004426160227, None, 113.163090533077, 101.777567237001, None, None, None, 110.191207909018, 91.7462083630025, None, 94.2399291289843, None, 113.307417602998]"
Nc1ccc(O)c(O)c1O,"[106.920003492002, None, None, None, 114.181537640074, None, 116.895514064999, None, 116.592427218051, None, 81.8434888340356, None, 111.980236068067, 113.463667344031, 72.6711897810081, 74.5612468890159, 72.3750055330425]"
CC/C(O)=C/C(C)=O,"[79.8417351239888, 111.465051178977, 121.303137281, None, 109.892513624987, 89.4350927160233, None, 100.884621930009, None, None, 85.8545263620033, None, 95.7158302970034, 115.395767555004, 94.6396523620096, None, None]"
CCCC(=O)CC(C)=O,"[89.3867745230026, 82.7828698069824, 85.1360285569625, None, 78.0269790960049, 77.4553183969501, 86.207186419969, None, 100.197499574996, None, None, 96.7405524939844, None, 89.7488472160159, None, 90.6963858060135, None, 95.0186677980157, None, None]"
CC(=O)CC(=O)C(C)(C)C,"[86.3577885799811, None, 77.1152085189884, 75.7899095109814, None, 80.3914330079921, 75.2126012310122, None, None, 94.42755432001, None, None, 90.5664914430204, None, 99.6578418350026, None, None, None, None, None, None, None, None]"
COC[C@@H]1COCCN1,"[84.120718995029, 85.5250841370146, None, None, None, None, None, None, None, 94.8548879490369, None, None, 94.1175648740079, None, None, 95.4874170210093, None, 95.1937428090374, None, 90.6788155540222, None, 100.448503175004]"
C=CC[C@H](O)CCCCO,"[None, 100.393909891928, None, None, None, 88.0545729159775, 88.5063793960139, 85.6311331580322, 94.9163838310243, 109.185938491024, None, 104.11943082501, 84.802821278019, None, None, 104.187829306015, 93.4768781850204, None, 92.2080549870135, None, 94.8517504040091, None, 89.5844398580386, None, 103.069608268021]"
C[C@@H]1CCc2cccn21,"[None, None, None, None, None, None, None, None, None, None, 101.044636725033, None, None, None, 96.5027265830142, None, None, None, 117.572596276001, 116.865393633003, 117.949729185012]"
C#C[C@]1(O)CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 131.148753491004, 107.764003097011, 99.3070643039965, None, 100.134121166013, None, 97.5004658930277, None, 98.1009920060096, None, None, 111.724212396]"
C#CC(C)(C)OC[C@@H]1CO1,"[None, 117.515492956967, 73.4110228919594, None, 72.8481473189537, None, None, None, None, None, 131.291198034001, None, None, None, None, None, None, 91.5002248350172, None, None, 103.410973164015, None]"
Cc1ccc2n1CCC2,"[110.588421105978, None, None, None, None, None, None, None, None, None, 85.9530452750399, None, None, 116.919986916044, 117.51486544804, None, None, 96.3502418960424, None, None, None]"
C/C=C(\C)C/C(C)=C/C,"[100.55517970502, None, 98.773054145025, None, None, None, None, None, 85.2765905730356, None, None, 106.16009009303, None, None, None, 82.4804104690327, None, None, None, None, None, None, None, None]"
C[C@H](O)/C=C/[C@H](C)O,"[None, None, None, None, None, None, None, 101.618179951011, None, None, None, 104.391142222037, None, None, None, None, None, None, None]"
CC(C)(C#N)C#N,"[75.4203067100229, None, None, None, None, None, 103.503216987032, None, None, None, None, None]"
Cn1cnc2ccncc21,"[90.2044187500071, None, None, None, None, None, None, None, None, None, None, 93.9977106550252, None, None, 114.45324903703, 113.852095415014, 107.018522405038, 104.842948702038]"
C=CCOC(=O)C(=C)C#N,"[None, None, 83.1932606930164, 101.359646242951, None, 97.9974530209856, None, None, None, 110.796754093987, None, 108.213927050016, 83.367708195004, None, 113.095947069997, None]"
CN1C(=O)[C@H](O)N(C)C1=O,"[108.42602509198, None, None, None, None, None, 97.6874635749836, None, None, None, 94.7814693960439, None, None, None, 105.13662291401, 94.3635484020289, None, None]"
CC[C@H](N)C(N)=O,"[89.8015579720255, None, None, None, 102.652314783004, None, 99.3189869750021, None, None, 96.4330730840117, None, None, 98.5358557430174, None, 114.603851197006, None]"
NCC(O)(O)O,"[93.7366669110065, None, 105.285342546991, None, None, None, None, 95.350620058998, None, None, None, None]"
C[C@]1(O)CCCO1,"[None, None, None, None, None, None, None, 101.867928533023, None, None, 105.050654181013, 98.6312371110263, None, 96.7744379800415, None, 93.2145794230405, None]"
C1=C(N2CCC2)CCCC1,"[None, 97.2777001980194, None, None, None, None, None, None, None, None, None, 109.302027656016, 91.9463837340322, None, 100.971218172004, None, None, None, 85.9938333600083, None, 97.4540302270022, None, 97.4690904430355, None, 81.4274503670159, None]"
N#CCN(CC#N)CC#N,"[None, None, 74.8373508489966, None, None, None, None, None, None, 83.6833452220275, None, None, None, None, None]"
C[C@H](O)C[C@H](O)CCO,"[None, None, None, None, None, None, 90.0023608520179, 96.8258937180186, 101.322623212044, None, None, None, 104.769530149045, None, None, None, 106.207780777016, 99.140774419024, None, 91.7311481470405, None, 104.657833547042]"
CC(C)(CN)CN,"[87.647319575007, None, 79.386791098996, 86.4500324029979, None, None, 99.9025703450268, None, None, None, None, None, 90.8507530200161, None, 97.4640703710125, None, None, None, None, None]"
CCCC(=O)C=O,"[89.4187774820289, 81.2398251759903, None, None, 73.5923729930365, None, 100.271545637023, None, None, 97.6504405440414, None, None, None, None]"
NCC(CO)(CO)CO,"[90.2100663309929, 81.4776510869962, 85.0011141219821, 97.3925343449791, None, None, None, None, 100.55517970502, None, None, None, 92.1340089250221, None, 106.55730328999, None, None, None, None, None, None]"
CCCN1CCCC1,"[88.8728446520161, None, 77.748992609029, None, None, None, None, None, 100.063840158048, None, None, 96.7675353810233, None, 90.9310741720273, None, 89.528591557037, None, 95.7440682020391, None, None, None, None, None]"
C=CC[C@@H]1CCCCC1=C,"[None, 98.5364832520159, None, None, None, None, None, None, None, None, 108.771155042001, None, 105.768524476984, 84.8348242370096, None, None, 97.7131914439899, None, 96.6803116299938, None, 97.7207215520066, None, 85.198151947984, None, 111.083525707012, None]"
CCN1CCCC1,"[None, 77.6190982460003, None, None, None, None, None, 99.8862551110323, None, None, 90.28411239302, None, 89.4903135080266, None, 95.730890513001, None, None, None, None, None]"
C=C(CC(=O)OC)C(=O)O,"[None, 99.4281735410117, 81.0421598409899, None, 101.13625303898, None, 105.105874972945, None, None, 110.522532660966, None, 88.6783168619722, None, 98.4988327120039, None, None, 113.242784176018]"
O=CCc1ccc(O)cc1,"[None, 72.3147646690163, 94.9621919880156, None, None, None, 113.097829596992, None, None, None, 88.7341651630095, 81.0101568820351, None, 111.013244699011, 111.930035348015, 88.702162204019, None, None]"
CC(=O)NOC(C)=O,"[None, None, 82.1829712029276, 67.7239088249787, 74.2638076230178, 98.4511420280173, None, None, None, None, 97.8775988020386, None, None, None]"
C#CC(N)=O,"[None, 116.756834575992, None, None, 131.609972605998, None, None]"
CCc1n[nH]c(CC)n1,"[81.4738860330414, 109.143895387987, None, None, None, 109.383603825988, 80.7905287319832, None, None, 101.31823064902, None, None, 88.8828847960264, None, 103.410345655017, 88.6632566460459, None, 100.13349365705, None, None]"
CC1=CC[C@@H]2C=CC[C@@H]2C1,"[100.727744680012, None, None, None, None, None, None, None, None, None, None, 88.5195570850163, None, None, 107.706899778012, 80.7271503230362, None, None, 112.104482850039, 112.04110444102, 83.0125381010447, None, None, 82.751494357026, None]"
Cc1cccc2c1C=CC2,"[103.324376921984, None, None, None, None, None, None, None, None, None, None, 89.4068548110233, None, None, 111.037717550021, 111.027049897048, 111.293113713018, 113.74667390303, 114.06168342102, 79.425069148042, None]"
CC1(C)C=Cc2cccn21,"[63.3633487840375, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 115.57711765601, 115.256460557035, 117.836150056014, 117.115142215015, 117.792224426018]"
CC1=CCCC(C)(C)CC1,"[98.1078946050278, None, None, None, None, 85.6788238420188, None, None, None, None, 87.3850208130272, None, None, 105.997565262048, 83.2491089940181, None, 96.6746640490438, None, None, None, None, None, None, None, 96.5792826810349, None, 85.1931318760323, None]"
CCOCN(CC)CC,"[None, 85.4541756199796, 82.0223288990121, 78.8753712639674, 78.9450247629699, 82.766554572988, None, None, 101.291875271015, None, None, 93.2854879400042, None, 94.0899544780063, None, 88.8935524489995, None, 99.4055832169974, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1CC=CCC1,"[84.7287752159919, None, None, None, None, None, None, None, None, 94.7770768330193, None, None, None, 83.240951377003, None, 108.007476589003, 108.062697381006, 83.4574419819915, None, 98.1355050009938, None]"
N=C(N)c1cccnc1,"[None, 97.6749133950153, 107.900172549988, None, None, None, None, None, None, 95.109656603, 101.660850563011, None, 109.742538974009, 111.494544102009, 105.51814838601, 104.621438025026]"
CCOC(=O)C(C)(C)CN,"[90.0067534149711, None, 99.4106032889848, None, 90.2326566549715, 79.8166347640165, None, 70.6769661790136, 87.9560540030122, 101.399806819028, None, None, 96.0314673240269, None, None, None, None, None, None, None, 91.9714840940044, None, 98.0777741729969, None]"
O=C(O)C#CC1CC1,"[None, 106.126832116007, 122.169099700989, None, 136.92622885397, None, None, None, 112.370546666009, 96.7838506150178, None, None, None, None]"
NC(=O)CNCC(=O)O,"[105.993172699023, None, 83.5754136740147, None, 77.6253733360201, 87.2865019000619, None, 112.198609200015, 109.570601508015, None, 83.3419803260333, None, 95.2797115420344, 78.1336556260209, None, None]"
C=C(C)C(=O)NCCC,"[None, 100.521294218998, 95.845097150998, None, 97.8945415449958, None, 81.6182131029623, 90.2420692899834, 108.392139605995, None, 88.603643291018, None, None, 107.145279223004, 91.496459780991, None, 97.5732569369866, None, 99.7845986530036, None, None]"
C=C(C)C(=O)NCC,"[None, 100.576515011037, 95.8388220610139, None, 97.0053612919936, None, 83.1637677699839, 108.469323213014, None, 88.6293711600244, None, None, None, 90.8432229120351, None, 100.957412974039, None, None]"
N#CC1CC(C#N)C1,"[None, None, None, None, None, None, None, None, 91.1557223940665, None, None, None, None, None]"
Cc1cccc2c1CC=C2,"[103.351987317986, None, None, None, None, None, None, None, None, None, None, 90.0770344230077, None, None, 111.162591841027, 110.916608313006, 111.689071892017, 79.8699730290245, None, 114.111884141035, 114.168359951036]"
C=C(C)C(=O)OC/C=C/C,"[None, 104.707406758023, 101.37847151301, None, 99.8479770620219, 79.7827492780307, 98.9832696599936, None, 102.295262161978, 110.309179601006, None, 88.6663941910023, None, None, 82.8406006350151, None, 108.540859239011, 106.616916645018, 87.1973956220015, None, None]"
C=CC[C@H](C)CC(C)C,"[None, 99.0566882129866, None, None, None, 85.4058574269946, 86.6966434400173, None, 109.153935532033, None, 104.768275131012, 83.5126627739947, None, None, 99.6697645060082, None, None, 97.0561895210079, None, 94.5254457240125, None, None, None, None, None, None]"
CCCC(=O)C(C)C,"[89.4520354590162, 82.3059629669738, 83.0043804839939, None, 81.4042325340032, 78.9374946550246, None, 100.073252792917, None, None, 97.6818159939978, None, 89.6754286630229, None, 85.7265145260054, None, None, None, None, None, None]"
C[C@@H]1CCOC(C)(C)C1,"[None, None, None, None, None, 84.1288766120084, None, None, None, None, None, None, None, 98.6613575430216, None, 93.2120693870112, None, None, None, None, None, None, None, 98.6538274350049, None]"
C=CCC[C@H](C)N,"[None, 98.6638675790866, 75.073921742077, None, None, None, 109.426901947093, None, 105.698870978124, 83.5590984400915, None, 98.1260923660889, None, None, 100.334924046112, None, None, 98.8803581841107, None]"
CCC1=C(CC)C1C(=O)O,"[None, None, None, None, None, None, 99.5643429940246, None, 111.269895880006, None, None, None, None, None, None, None, None, None, None, None, 93.0338568310331, None]"
C#C[C@H](O)CCCC,"[None, None, None, None, 89.9778880010084, 86.9049764279907, 89.3823819599781, 131.419209870034, None, 105.093952302011, 98.5421308330373, None, 96.6075205860349, None, 97.1666311050144, None, 100.181184341037, None, None]"
C#C[C@H](O)CCCCCC,"[None, None, None, None, 89.8505036740089, 86.995965232975, 87.8650651979923, 87.520562757006, None, 131.302493196008, None, 105.126582770035, 98.5157754550325, None, 96.4625660070085, None, 97.3429611340329, None, 97.2707975990368, None, 97.0248140710158, None, 100.028699654029, None, None]"
C=CC(=O)OC(C)(C)CC,"[None, None, None, None, 94.4212792299902, 87.6404169760244, None, 85.7007866569991, 90.9480169150202, 110.639876844062, None, 111.792610877041, None, None, None, None, None, None, 98.5000877300364, None, 99.5141422740444, None, None]"
CC1=C(C)CON=C1,"[103.544005071965, None, 103.232133098967, None, None, None, None, None, 86.9445094949979, None, None, 80.0751684720058, None, None, 69.4470485390156, None, 106.475099611019]"
CN(C)C(=O)CC#N,"[None, None, 95.6141738389747, None, 76.554842982012, None, None, 92.5418897749911, None, None, None, None, None, 92.8650569100313, None]"
CCC(=O)[C@@H]1CCCC1=O,"[84.4740065619931, 87.1666476810078, None, None, None, None, None, None, None, None, 100.507489021033, None, None, 89.290765646031, None, None, 97.9378396660291, None, 97.6818159940335, None, 89.2487225430302, None]"
CCCCC(C#N)C#N,"[88.5885830750204, 88.4022129019202, None, 77.8663367919824, None, None, None, None, 99.5298299990048, None, None, 95.9887967120276, None, 97.7571170740217, None, 99.9082179260125, None, 84.2499858490237]"
N#C[C@@H]1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, None, 99.3829928930188, None, 98.7931344330099, None, 98.6682601420398, None, 96.8007933580107, None, 89.9841630910282, None]"
CC(=O)/C=C(\O)C(C)(C)C,"[None, None, 109.290732493973, None, 123.653785995022, 107.839931685998, 74.9528125049904, None, None, 94.5549386470094, None, None, 114.273781463019, None, 100.937332686018, None, None, None, None, None, None, None, None]"
CC1=CC[C@@H]2CC=C[C@@H]2C1,"[100.257112929988, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.234007338001, 80.7164826699918, None, None, 83.0050079929923, None, 112.045497004009, 112.077499963, None, 82.7301590510085, None]"
CCCCOC(=O)CO,"[89.288255610073, 88.7347926720436, 89.1112980720561, None, 104.52731167505, None, 91.5943511850649, 92.5582050090569, 100.347474226081, None, None, 97.0279516160792, None, 98.1624878880684, None, 96.4901764030458, None, 82.8167552930752, None, 107.63536375205]"
CN1C[C@H](C#N)C(=O)C1=O,"[98.8652979680061, None, None, None, None, None, None, None, None, None, 90.7842370660057, None, None, 91.7204804940318, None, None]"
C=CC(=O)CCC#N,"[None, 96.412992795991, None, None, 77.3398567410276, None, None, 108.539604221015, None, 105.722716320028, 91.8892804150336, None, 92.467216204037, None]"
CC(C)NC(=O)CCO,"[82.754004392984, None, 95.9203982310219, 100.647423528037, None, 89.3604191450335, 84.5034994850257, 96.0898256610222, None, None, None, 92.6234659450348, None, None, None, 107.398792859041, 94.9640745150465, None, 93.5917123320158, None, 103.739787880041]"
CC(=O)[C@@H]1COC(=O)C1,"[85.8614289610215, None, None, None, None, None, None, None, None, 93.9600601150132, None, None, None, 94.3359380059916, None, 94.959681952022, None]"
CC(C)(C)NN,"[81.6157030670043, None, None, 65.9223304860329, 67.0738095010149, 100.804300778033, None, None, None, None, None, None, None, None, 79.427579184, 79.0046381180334, None]"
CC(C)/N=C(\N)NC#N,"[77.4427682169817, None, 85.6487034099879, None, 102.016020657006, 87.7759589200032, None, None, None, None, None, 87.7106979839896, None, None, None, 101.899931492013, None, None]"
CC(C)(C)CNCCO,"[87.3072096970096, None, None, 78.6764509109703, 83.6375370650005, 84.409373134978, 81.1400512449925, 97.6341253099756, 99.9025703449911, None, None, None, None, None, None, None, None, 91.6194515450015, None, 92.1804445910119, None, None, 92.5400072479958, None, 104.519154057999]"
CCN(CCOC)C(C)=O,"[82.3398484530666, 91.9507762970211, None, 78.7843824590545, 86.9771399630225, 86.3571610709827, 93.8941716700012, 87.4483992220098, None, 100.387634802051, None, None, 91.2787141580414, None, 93.9657076960703, None, 94.5787839890562, None, 95.4039583240774, None, None, 97.6096524590373, None, None]"
Cc1ccc(CO)c(N)c1,"[102.444609303994, None, None, None, 102.545638253024, 86.1776934970078, None, 108.656948404004, None, None, 89.8868991960241, None, None, 112.115150503012, 110.486137139022, 84.3528973250135, None, 104.842321193004, 91.9589339140361, None, 111.679031748007]"
CN(C)CC(C)(C)/C=N/O,"[76.5630005990271, None, 78.4141521489905, 60.4228416100422, 69.9208178340322, None, 93.8289107340233, None, 61.9803189480336, 90.3474908020383, None, None, None, None, None, 93.27921285002, None, None, None, None, None, None, None, 102.796014344034, 82.1120626860353]"
Cc1ccc(CO)c(O)c1,"[101.327643284031, None, None, None, 101.953269757021, 86.2504845410023, None, 115.098955798005, None, None, None, None, None, 112.026044225023, 110.632346736046, 83.9324662950406, None, 103.208915266026, 87.9880569620384, 113.222076379035]"
CCN(CC)CC(N)=O,"[82.2865101879515, 77.0091594979707, None, None, None, 81.4280778759787, 101.946994667002, None, 99.3742077669696, None, None, 91.5579556630141, None, None, None, None, None, None, 90.0920946388984, None, 111.586160415992, None]"
NCc1cccc(O)c1,"[75.9392566530324, 94.0196734700054, None, None, None, None, 112.828000726995, None, None, 99.2719238000495, None, 78.7762248420394, None, 111.337666852013, 110.823109472028, 112.082520035023, 88.8747271790113, 111.780060697037]"
CCc1ncn[nH]1,"[80.9235606400397, 109.968442214045, None, None, None, None, None, 100.125336040071, None, None, 88.7084372940745, None, 116.361503906063, 106.62005419001]"
COc1ncn[nH]1,"[66.8353560810462, 111.903679970011, None, None, None, None, None, None, None, None, 116.244787232037, 99.7394180050107]"
C[C@@H]1C=CC[C@@H]2CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.957903378021, 109.307675237002, 81.1450713170155, None, None, 83.0476786050273, None, 112.104482850003, 111.57110020003, None]"
CC(=O)OO[C@H](C)O,"[None, None, None, 41.5015627329807, None, None, None, 97.7257416239939, None, None, None, 102.777816583008, None, None, 107.130219007006]"
C=C=C1CCC1,"[None, None, None, None, None, None, None, None, 87.4383590779995, None, 98.9067135620085, None, None, None]"
C=C=C(C)C(C)C,"[None, None, None, 74.7990727999862, None, None, 89.2330348179984, None, 89.470233220006, None, None, 85.0061341940051, None, None, None, None, None, None]"
C=C=C(C)C(C)(C)C,"[None, None, None, 72.6266366420136, 75.5062754429842, None, None, 89.143301031011, None, 89.5185514130266, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)N(C)N=O,"[None, None, 76.1645323839987, 78.4825506299961, 50.847054269999, None, 96.9451204280386, None, None, 94.0635991000372, None, None]"
C=C=C(C)CC,"[None, None, None, 76.2329308649865, 78.4285848560075, None, None, 89.3961871579967, None, None, None, None, 99.8115815400068, None, None]"
NC(=O)c1c[nH]ccc1=O,"[110.402050933021, None, 111.630086046059, None, None, None, None, None, None, None, None, None, 114.607616251032, 98.3444654980369, 112.106365377034, 115.14162641004]"
NC(=O)c1cnccc1N,"[None, None, 105.945482014894, None, None, None, None, None, 111.554784966, None, 110.936061092028, None, 101.669635689024, 106.265511605013, 113.163718042004, 102.964186756002, None]"
C[C@H](C=O)CCC=O,"[None, None, None, None, 83.4850523779931, 84.9772687799709, None, 101.212181628002, None, None, None, 88.5603451700203, 98.5176579820277, None, 88.5540700800005, None, 89.1407909950173]"
CCCCOCCC(=O)O,"[88.9519107858878, 88.4291957889947, None, 89.3503790010232, 86.8660708700176, 82.7119612900188, 95.596603587019, None, 112.242534830011, 100.240170187031, None, None, 96.9099799240204, None, 98.9186362329784, None, 93.7831025770319, None, 94.1395276890595, None, 93.4373451180132, None, 112.711911562039]"
C=CCNN,"[None, 92.0656104439987, 53.4104285350011, 68.1091993509869, 109.526675878002, None, 111.119293719993, 77.4735161579933, None, 78.6613906949905, 80.4215534399873, None]"
C/C=N/N(C)C,"[93.3061957370232, None, 58.3332366400032, None, None, 84.153349463018, None, None, 98.5534259950088, None, None, None, None, None, None]"
C#CCN(C)N,"[None, 113.496297811985, 50.9932638669865, 64.3755208010145, 63.7812697779811, 131.58424473701, 76.5027597350008, None, 91.4255512639917, None, None, 77.7207547039933, None]"
C#CCN(N)CC#C,"[None, 115.157941643998, 52.5337984620207, 65.7823959790295, None, None, None, None, 79.6992905810274, None, 81.9118873150413, None, None, None, None]"
CC/C=N/NCC,"[71.6270148049692, 92.8173662259733, None, 61.4532113879733, 74.5449316549858, 82.4076194250025, 100.321746357003, None, None, 79.9891997390089, None, 100.072625284025, 85.0249594639932, 90.6323798879967, None, 100.672523888009, None, None]"
CCNN=C(C)C,"[None, 73.1035434820223, 61.1501245409895, None, 93.7354118930453, None, 100.598477826018, None, None, None, None, 83.9268187140548, 84.4162757340319, None, None, None, None, None]"
C/C=N/N(CC)CC,"[92.2130750590365, None, 56.2009610580005, 68.9393937579775, 80.5803132170146, None, None, 83.1901231480243, None, None, 97.6975037190296, None, None, 98.8056846130139, None, None, None, None, None, None, None]"
C=NNC(C)C,"[None, 62.0675426989918, None, None, None, 101.249832168014, None, 86.5435312440115, None, None, None, None, None, None, None]"
C=C[C@H](C)CC(C)C,"[None, None, None, None, 86.711703656015, 87.46471445604, None, 109.24366931902, None, 105.579016759034, None, 100.609145479026, None, None, 97.8807363470306, None, 94.6358873080191, None, None, None, None, None, None]"
C[C@@H]1C=NN(C)[C@@H]1C,"[None, None, None, None, 75.9988700079889, None, None, None, 100.099608170993, None, None, None, 109.889376079995, 92.1729144829953, None, None, None, 99.6434091280034, None, None]"
CN1N=CCC1(C)C,"[73.8371015030251, None, None, None, None, 79.1778306020242, None, None, None, None, None, 110.370047973923, 78.9732626680056, None, None, None, None, None, None, None]"
CCCNN=C(C)C,"[89.9201571729758, None, 73.5685276510254, 62.0763278250053, None, 93.7153316050247, None, 99.3716977310117, None, None, 97.9416047200553, None, 91.4424940070202, None, 84.2474758129943, 84.3089716951244, None, None, None, None, None]"
CN1CCC=N1,"[74.5261063850333, None, None, None, None, None, None, None, None, 88.1637594820229, None, 79.130767427036, None, 110.583401034027]"
CC/C(C)=N/NC,"[None, 91.5792909689959, 93.7736899420557, None, 61.2505259810214, None, 99.8893926560244, None, None, 81.4149001869763, None, 84.1000111979743, None, None, 83.5660010390384, 91.4895571820441, None, None]"
CCC(=O)CC(=O)CC,"[84.6942622210077, 85.1692865339855, None, 78.3626964109777, None, None, None, None, 100.500586422015, None, None, 89.2876281010033, None, 91.035240666014, None, None, None, None, None, None]"
COC(=O)CC(OC)OC,"[96.7857331419773, 102.224981154013, None, 92.6077782199674, 82.43460231197, 87.2350461619778, None, None, None, 98.2898722150321, None, None, 94.6823229740088, None, 94.0981120949857, None, None, None, None, None, None]"
CCC(=O)CC(=O)C(C)C,"[85.6669011710133, 85.0933579449989, None, 77.9058698589896, 76.9577037600293, None, 82.4233071500342, 78.6946486719957, None, 100.550159633033, None, None, 90.3274105140176, None, 90.7014058780365, None, 84.6202161590163, None, None, None, None, None, None]"
C=CCOCOCC=C,"[None, 96.1996397359946, 70.5062837310165, 88.9826587270242, None, None, None, None, 109.524165842026, None, 106.683432599028, 79.9364889830349, None, 95.809329138017, None, None, None, None, None, None]"
NC1=NC=CC=CC1,"[106.559813326019, None, None, None, None, None, None, None, 91.0785387870117, None, None, None, 106.506475061011, 108.966937850006, 78.4197997300119, None]"
CO[C@@H]1CCC[C@@H]1O,"[83.6199668129735, None, None, None, None, None, None, None, 95.5056147819991, None, None, None, 95.8607848759941, None, 95.1623673590096, None, 96.9564155900101, None, None, 103.73790535301]"
C[C@H](O)/C=N/NC(N)=O,"[None, None, None, None, None, 86.6640129719927, 104.777687766024, None, 101.615669915018, None, None, None, 104.86428400802, 103.500079442004, 97.8838738920227, 114.133846956016, None]"
CO[C@@H]1CCCCC1=O,"[87.2821093370373, None, None, None, None, None, None, None, None, 95.4372163010291, None, None, None, 98.6318646200247, None, 98.144290127043, None, 97.3404510980393, None, 90.0720143510204, None]"
CC[C@]1(C)CCC(=O)C1,"[89.6540933570055, None, None, None, None, None, None, None, None, None, None, None, 97.4301848850267, None, 99.4564114460118, None, None, 97.325390882006, None, 89.7538672880032, None, 90.819377570024, None]"
C/C(=N/O)C(C)(C)O,"[97.071877246004, None, 61.7305703659865, 90.2031637320103, None, None, 86.9162715899979, 88.9362230610344, None, None, 80.8099815110054, None, None, None, None, None, None, 109.556168801016]"
C=C(C)[C@H](O)C(C)(C)C,"[None, 97.9579199540141, None, None, None, 85.2358024879603, None, None, 110.868917628983, None, 86.9708648730027, None, None, None, 104.276308075006, 99.0880636630144, None, None, None, None, None, None, None, None]"
C#CCCCCCC(C)C,"[None, 124.667840538994, 78.1556184409655, 89.0554497709831, 86.9752574359916, 87.35113532697, 85.6129353970069, 87.1377822670093, None, 131.481960769983, 88.1769371709896, None, 98.4831449870078, None, 96.646426144008, None, 96.3025512119845, None, 97.2789552160162, None, 94.7708017429995, None, None, None, None, None, None]"
CC1(C)CC[C@H](C(=O)O)O1,"[86.6100471979863, None, None, None, None, None, None, 111.266130826015, None, None, None, None, None, None, None, None, 98.638767219043, None, 97.6334978010485, None, None, None]"
CCN(O)C(N)=O,"[85.7171018910292, 76.1475896410058, 67.4634925900298, 76.126254335024, 102.049906143098, None, 100.834421210028, None, None, 93.7918877030454, None, 69.9534483020212, None, None]"
CCCC/C=C/CCCC,"[88.8100937519962, 87.7728213749755, 74.0780649589874, 98.8081946489719, None, None, None, None, None, 100.110275824002, None, None, 97.0411293050103, None, 97.4609328260205, None, 83.8715979220159, None, 105.889633713999, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)NO,"[None, 99.3522449520251, None, 79.5417858220327, None, None, None, None, None, 88.0219424480242, 71.6922757410184]"
CN(O)C(N)=O,"[75.705195796017, 66.9263448859949, 75.4259542910086, 101.867301024024, None, 94.4444970630386, None, None, 69.868734587021, None, None]"
C=CC1OCCCCO1,"[None, 100.149808891009, None, None, None, None, None, None, None, 109.697985835015, None, 109.025296187037, 84.9596985280153, None, None, None, None, None, None, None, None]"
CC(=O)N(CCO)CCO,"[86.3879090119764, None, 92.4803938930037, 93.2723102510018, 80.5050121369907, 97.2751901619544, None, None, None, 97.5356063970103, None, None, 92.4521559880036, None, 89.6823312620055, None, 108.461793105033, None, None, None, None, None]"
C=CCn1cccc1,"[None, 92.622210927038, 68.0884915539856, None, None, None, None, None, 109.859883157034, None, 106.623191735038, 79.3416104510387, None, 117.803519588025, 117.441446895012, None, None]"
N[C@@H]1CCCN(O)C1=O,"[None, None, None, None, None, 77.5218343509961, None, None, None, 100.06070261302, None, None, 99.404955707999, None, 98.0978544610175, None, 90.1780633720023, None, 81.3502667599968]"
C=C=C1CCCC1,"[None, None, None, None, None, None, None, 87.5996288910204, None, 85.3562842160128, None, 96.6194432570048, None, None, None, None, None]"
CCC(/C=C/C(C)=O)CC,"[None, 69.2349504969804, 98.6826928489677, None, 96.2925110680098, None, None, None, None, None, None, None, None, None, 78.9437697450088, 104.806553180023, 106.692217725006, 94.6904805910239, None, None, None, None, None, None, None]"
C=C1CNc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 110.727728104019, None, 70.877769059006, None, 84.7268926889967, 112.361134030997, 110.760986081006, 112.028554261016, 111.234755376023]"
CCCN(O)CCC,"[89.7770851209803, 83.976391925001, 68.1575175440254, 62.8839319079994, None, None, None, 100.129728603024, None, None, 97.617182567054, None, 95.4234111030283, None, 71.1934060860295, None, None, None, None, None, None, None]"
C[C@H](O)CN(N=O)C(N)=O,"[None, None, None, None, 47.7766527329393, None, 76.7154852859988, None, None, 100.872071750005, None, None, None, 110.051900911013, 93.3112158089749, None, 119.558034751982, None]"
CCN(O)c1ccccc1,"[83.6387920829973, 67.0355314519689, 54.5148443750128, 81.0333747150121, None, None, None, None, None, None, 101.177668633018, None, None, 91.5648582619966, None, 67.2739848720089, 109.893141134022, 110.730865649047, 111.888619753906, None, None]"
C=CCOCCOCC,"[None, 95.7779536880249, 70.0663999220213, 85.5075138849876, 82.5808119090289, 85.6662736620149, 85.3042009690016, 87.6561047009848, 109.644647570043, None, 107.129591498043, 79.6603850230186, None, 94.739426293043, None, 94.7965296120415, None, 93.8119679910304, None, 101.342703500029, None, None]"
NNc1ccc(N)cc1N,"[47.3317488520282, 84.822901566004, None, None, None, 104.53546929203, None, None, 106.76751880503, None, 78.4285848560254, None, 75.5677713250429, 110.246428701021, 112.371174175043, 87.3680780700343, None, 112.37619424703, 83.5170553370193, None]"
O=CCc1ccccc1O,"[None, 73.5898629569716, 95.6549619239787, None, None, None, None, None, 114.231738359983, None, None, 73.8145111790108, None, 108.868418937005, 112.169116277018, 111.371552337999, 111.872304520018, 86.9501570760193]"
O=CCOCC=O,"[None, 79.7231359230029, 77.383782370988, None, None, None, 87.9742517640019, 79.3780059730182, None, None, None, None]"
O=C1CCCC[C@H](OO)N1,"[None, None, None, None, None, None, None, 44.3993992949767, None, None, 94.3083276100257, None, 98.5829189180056, None, 99.1351268379669, None, 99.2342732600019, None, None, None, 103.879094877975]"
O=C1NCC[C@H](/C=N/O)N1,"[None, None, None, None, None, None, None, 63.0326515409806, None, None, 107.993043882003, 89.4445053509996, None, 98.7121857720003, None, None, 103.991418989012, 82.7276490150149, 109.148287951012]"
CN(C)C1CCC(N)CC1,"[77.4710061219818, None, 76.8980904050015, None, None, None, 87.2708141750301, None, None, None, 89.6773111900182, None, None, None, None, None, 90.28411239302, None, None, None, None, 90.3656885629923, 99.1464220000097, None, None, None, None, None]"
NC(=O)NNC1CCCC1,"[102.713183155993, None, 79.9389990189929, None, None, None, None, None, None, None, 109.72183117699, None, 86.9520396030146, 78.4379974910016, 93.0809200060213, None, None, None, None, None, None, None, None]"
CCC(=O)C1CCOCC1,"[84.2914014429904, 82.5801843999948, None, None, None, None, None, None, None, None, 101.004476149027, None, None, 89.2405649260151, None, 86.0421515530289, None, None, None, None, None, None, None, None]"
C1CCn2nnnc2C1,"[None, None, None, None, None, None, None, None, None, None, 98.0181608180047, None, 98.4015688169998, None, 92.8782345990337, None, 89.8122256250342, None]"
CCN1C=CNC=C1,"[None, 46.1413642790017, None, None, None, None, None, None, None, None, None, None, None, 94.8467303320218, 95.0908313330119, 58.9707857839986, None, None]"
CNNC(=O)COC,"[72.472896937045, 80.8758699560174, 81.7594026279982, None, 86.6966434400173, 82.6542304620219, 84.6076659790124, 95.7120652430485, None, None, 83.3733557760254, 80.1918851460322, 87.7270132180198, None, 96.2385452940391, None, None]"
C=CC(C)(C)C(N)=O,"[None, 90.3926714499599, 71.7167485919566, None, 70.2910481439892, 101.289365234985, None, 108.867791428006, None, 105.889633713999, None, None, None, None, None, None, 114.307039440006, None]"
CC[C@H](O)C(OC)OC,"[90.1266076339896, None, None, None, 88.1374041039824, None, None, None, 99.9659487540094, None, None, 97.6234576570025, None, None, 103.484391717008, 95.3041843930082, None, None, None, None, None, None]"
CC(C)C(=O)NC(C)(C)C,"[82.27521502598, None, None, None, 97.1490608530231, 95.1717799940215, 84.0253376269845, None, None, None, None, None, 89.6089127090125, None, None, None, 107.424520728012, None, None, None, None, None, None, None, None, None]"
C[C@]1(C(=O)O)CCOC1=O,"[None, None, None, 110.990654374997, None, None, None, None, None, None, 101.51966103801, None, None, 113.626192174978, 99.090573699008, None, 96.8334238259996, None]"
CO[C@]1(C)C[C@H](O)[C@H](C)O1,"[86.1249827409625, None, None, None, None, None, None, None, None, None, 95.2564937090216, None, None, 101.142528128999, None, None, 101.872321096012, None, None, 106.480747192005, None, 101.075384666026, None, None]"
CCCC(=O)NCC(C)C,"[88.8006811169843, 84.7915261159762, 87.7132080199833, None, 98.0959719339866, None, None, 88.5289697199569, None, 100.077645356013, None, None, 97.0976051150104, None, 92.3561471109963, None, 106.369050590002, 92.5224369960045, None, 95.6769247389946, None, None, None, None, None, None]"
C#Cc1cc(=O)[nH]c(=O)[nH]1,"[None, 136.933131452988, None, None, None, None, None, None, None, None, 132.531783327007, 118.694582367987, None, 103.723472646011]"
Oc1cccn2nnnc12,"[118.102841381018, None, None, None, None, None, None, None, None, None, None, 88.8270364950247, 114.765121010027, 113.898531081039, 117.690567968025]"
O=C1C=CN=N1,"[None, None, None, None, None, None, 119.985995890008, 116.81644793102]"
Oc1ccc2nnnn2c1,"[113.01374339099, None, None, None, None, None, None, None, None, None, None, 86.1701633890268, 112.865023758009, 115.07071789304, 117.399403792011]"
Cc1ccc2c(c1)C=CC2,"[102.436451686979, None, None, None, None, None, None, None, None, None, None, 89.6616234650221, None, None, 111.104233503996, 110.831894598006, 111.38912258999, 114.143259590992, 114.055408331, 79.6158318839884, None]"
C1=NCOc2cncnc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 70.849531154006, None, 106.871685299017, 108.658203422001]"
C1=NCC=C2N=NC=C12,"[None, None, None, None, None, None, None, None, None, None, 102.587681356025, 56.8993785750207, None, 111.031442460001, 116.98211030703]"
CC1(C)CNC1=O,"[87.5306029009806, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.766762479012]"
c1ncc2oncc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.687068836035, 106.410466184004, 116.448727657021]"
C=C[C@@H]1CC(=O)N1,"[None, None, None, None, None, None, None, 109.896906188012, None, 107.907702658005, None, 100.186204413024, None, 109.676650529033]"
CC(C)[C@@H]1CC(=O)N1,"[88.4329608429853, None, None, None, None, None, None, None, None, None, None, 95.2426885110208, None, None, None, None, 100.014894456029, None, 108.266010297028]"
OCNCO,"[91.4073535029663, None, None, None, 102.147797546994, 92.7088071689977, None, None, None, None, None]"
C1CCC[C@@H]2NC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 94.0529314470284, None, 93.5283339230331, None, 96.5999904780183, None, 95.2313933490494, None, None, 93.1279831810452, 93.202656752035, None, None, 94.4244167750179, None, 96.3734597290195, None]"
c1nncc2c1CC2,"[None, None, None, None, None, None, None, None, None, 107.36867242701, None, 93.9117419220282, None, None, None]"
NC(=O)CN1CCCC1=O,"[104.472090883011, None, 81.813368401969, None, None, None, None, None, None, None, 114.887485265003, None, None, None, 92.2789635040129, None, 96.6288558920167, None, 93.4894283649887, None]"
CCCCC(=O)CC(C)C,"[None, 87.5983738728809, 83.0338734069908, 83.3639431409778, None, 84.4256883690081, 81.2354326130014, 88.1863498060015, None, 99.7099250820138, None, None, 97.0241865620174, None, 97.655460615993, None, 89.9471400600146, None, 90.3161153520105, None, 94.8887734350226, None, None, None, None, None, None]"
N#C[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, None, None, 103.920510472013, None, 102.761501349014, None, 91.2630264330096, None, 99.8009138870337, 96.3665571300369, None]"
CC(=O)C(=O)C(C)C,"[None, None, 73.527112057023, None, None, 76.7939239109791, None, 93.4373451180132, None, None, 84.7337952880149, None, None, None, None, None, None]"
C=CCOC(=O)/C(C)=C/C,"[None, 98.0733816100436, 78.9443972540428, 98.7065381910145, None, 103.009994913029, None, None, 101.645790347013, 109.923889075051, None, 107.389380224029, 82.0800597270447, None, 87.5619783510441, None, None, 105.793624837028, 83.3080948400475, None, None]"
CC(=O)NC(=O)[C@H](N)CO,"[89.5806748039768, None, 105.463555102969, 104.141393639954, None, None, None, None, 97.005988800992, None, None, None, 115.961780673002, None, 101.629475113018, None, 94.0215559969649, None, 103.661976764023]"
O=C(O)CC1(O)CCCC1,"[None, 112.662338351021, 97.5456465410563, 83.7906492610063, 96.9589256260038, None, None, None, None, None, 112.113895485015, 94.1018771490119, None, 107.112021246016, None, None, None, None, None, None, None, None]"
C[C@H](CC(N)=O)C(C)(C)C,"[None, None, 86.3069603510024, 101.19084632202, None, None, 84.8492569440445, None, None, 99.7187102080273, None, None, None, 91.4744969660464, None, 112.253829992018, None, 99.4162508700418, None, None, None, None, None, None, None, None]"
CN1CCCCCCC1,"[75.839482721999, None, None, None, None, None, None, None, None, 86.045289098021, None, None, 89.3899120680304, None, 92.4364682630432, None, 92.5958555490332, None, 90.2069287860365, None, None, None, None, None, None, None]"
CCN(CCO)CCCO,"[81.9420077470009, 75.1749506910003, 77.049320074012, 78.5007483910215, 93.1480634689945, 76.5297426220397, 81.1889969470116, 85.5796774200195, 95.4641991879966, 99.7249852980471, None, None, 92.0053695800259, None, 90.2452068350468, None, 92.1879746990286, None, 101.980880153023, 93.5722595530292, None, 94.5103855080149, None, 87.6096690350307, None, 102.870687915024]"
NC(=O)C1(O)CCCCC1,"[101.626965076989, None, 82.5713992739813, 92.0668654619776, None, None, None, None, None, None, 113.682667985013, None, 106.525927839998, None, None, None, None, 96.339574242998, None, None, None, None, None]"
CCc1nc(=O)[nH]c(=O)[nH]1,"[83.7868842069801, 100.296018487997, None, None, None, None, None, None, None, None, 99.9088454350109, None, None, 89.6672710460435, None, 121.830872350023, 115.646771155048]"
CCCCCCNC(C)=O,"[None, 87.7132080199833, 87.4082386459685, 88.631253686984, 82.3335733629754, 97.5418814869588, 98.2214737339551, 89.1106705629863, None, 100.187459431021, None, None, 97.0335991969936, None, 97.4314399029879, None, 95.7754436519955, None, 97.7577445829845, None, 92.3963076870376, None, None, 97.4063395430156, None, None]"
CC(=O)O,"[96.3138463740095, None, 111.570472690996, 97.4126146329998, None, None, 112.342308760991]"
CC(C)(C#N)C(N)=O,"[77.1974121979948, None, None, None, 75.7077058320463, 105.461045067047, None, None, None, None, None, None, None, 116.802015224021, None]"
O=C(NCCO)OCCO,"[None, 104.639008276982, 101.242302059997, 82.4634677260398, 97.3454711699909, 102.878845532003, 97.2400496580431, 88.1035186179966, 97.657970652058, 108.747309700025, 93.1348857800634, None, 91.4807720560306, None, 103.503844496066, 98.2377889680209, None, 95.3713278560527, None, 104.905072093024]"
C=C(C)CC/C=C\C(=O)O,"[None, 98.4699672979698, 97.2306370229955, 60.52261554104, 100.320491339006, None, 106.143147350001, None, None, 110.140379680004, None, 87.8092168970262, None, None, 85.9480252030169, None, 81.4067425700325, None, 104.871186607038, 110.22258335901, 112.587037271033]"
CC1=N[C@H](C(N)=O)C(=O)N1,"[106.507102569974, None, None, None, 104.433185325002, None, None, None, None, None, 93.7592572350208, None, None, None, 115.594687908001, None, None]"
CC(C)CNNCCO,"[90.6079070369872, None, 80.5420351680042, 64.3686182019606, 63.2177666960126, 67.9291042679957, 81.5793075449892, 100.248955313008, None, None, None, 95.7829737600122, None, None, None, 91.7399332730183, None, 74.7965627640282, 76.6351641340232, 91.4010784130178, None, 91.5246976860267, None, 103.888507513022]"
Cc1noc(C)c1C(N)=O,"[108.042617093021, None, None, None, 111.320096600021, None, None, 99.9891665870222, None, None, 93.1882240450357, None, None, 89.764534941012, None, None, None, None]"
CC1=NC[C@@H]2CCCCN12,"[104.961547902988, None, None, None, None, None, None, None, None, None, None, 94.0610890640078, None, None, 84.6904971670172, None, None, 98.4241591410141, None, 97.3228808460123, None, 99.0441380330183, None, 89.9678478570337, None]"
C[C@H](O)C1CCC1,"[None, None, None, None, None, None, None, 101.220966754015, None, None, None, 104.935820034017, 97.8048077580083, None, None, 98.9581692999499, None, None, None]"
CC(=O)O[C@H](C)C1CC1,"[93.8998192510226, None, 101.974605062968, None, None, None, None, None, None, 97.2858578149988, None, None, None, 101.629475113018, None, None, 106.105496809989, None, None, None, None]"
C=C(C#N)C(OC)OC,"[None, None, None, 91.2818517029978, 71.645840074993, None, None, None, 112.273910280003, None, 79.3761234460229, None, None, None, None, None, None]"
C[C@@H]1CN(C)[C@H](C)CC1=O,"[None, None, None, 81.2630430089673, None, None, None, None, None, None, 100.622323167993, None, None, None, 89.6076576910157, None, 90.6756780089944, None, None, None, 100.734019769996, None, None, 90.7239962020151, None]"
C[C@H]1CC(=O)C[C@@H](C)N1,"[None, None, None, None, None, None, None, None, None, 101.020163873987, None, None, None, 91.3100896079978, None, 91.2994219549891, None, None, 101.009496221014, None, None, 96.0948457330095]"
C=CN(C)C(=O)CC,"[None, 106.876705370968, None, None, None, 85.414015043974, 87.4985999419544, 111.084780725009, None, 106.101731755999, None, None, None, 93.1198255639944, None, 100.727744680012, None, None]"
CO[C@H](C)C(C)(C)OC,"[84.8674547049985, None, None, None, 83.9676067989875, None, 82.8525233060206, 82.5406513330233, 94.7519764730113, None, None, None, 99.7331429150265, None, None, None, None, None, None, None, None, 94.2964049390201, None, None]"
O=C1NC[C@H](CO)O1,"[None, None, None, None, None, 97.8455958430124, None, None, 106.261119042024, 91.9231659010194, None, None, 94.607649403019, None, 105.218826593016]"
CCO[C@H](C)O,"[87.9221685170264, 86.2090689469999, None, None, None, 101.271794982994, None, None, 94.0861894240158, None, None, 101.931934451004, None, None, 104.108135663003]"
Nc1ncccc1C=O,"[113.339420562024, None, None, None, None, None, 105.151683129972, None, None, 103.350732300024, None, 105.257732151025, 114.134474465014, 110.909078205025, 90.8382028400121]"
CC(C)CCOCCO,"[86.9501570760193, None, 86.4111268450248, 85.7622825390222, 85.4968462320146, 87.8707127790137, 85.3230262390254, 97.6742858860168, None, None, None, 94.1721581570128, None, None, None, 98.0363585790301, None, 92.8029335190098, None, 95.5125173810173, None, 94.0466563570086, None, 104.618300480034]"
CC(C)[C@](N)(CO)C(=O)O,"[90.3129778069827, None, None, None, None, 98.5540535040072, None, None, 111.200869889966, None, None, None, 94.1232124549937, None, None, None, 104.910092165011, None, 95.6894749190342, None, None, None]"
Cc1ccc(COO)cc1,"[103.067098231956, None, None, None, 101.044636724997, 59.7595645970047, 44.0404641469911, None, None, None, 89.7281394190325, None, None, 111.090428305995, 112.839923398001, 86.4487773850011, None, 84.5675054030067, None, None]"
CC1(O)CCOCC1,"[84.9722487080193, 95.7359105849883, None, None, None, None, None, None, 100.991925968987, None, None, 103.073373322011, None, None, None, None, None, None, None, None]"
C[C@]1(O)CCOC[C@@H]1CO,"[None, None, None, None, None, None, None, None, 96.0571951929976, None, 100.262760511045, None, None, 109.770776879045, 99.8021689050306, None, 94.4062190140282, None, 93.1618686670309, None, None, 91.0302205940267, None, 103.872819788026]"
C=Cc1cccc(CC)c1,"[None, 114.094313889009, None, None, None, None, 100.689466631002, 79.0146782620437, None, None, 108.959407742025, None, 101.487030570021, 110.47923454004, 110.734003194039, 110.929786002044, 87.1189569970212, None, 100.186831922022, None, None, None]"
C=CCOCCOCC=C,"[None, 95.8896502899569, 70.4109023630076, 85.5545770599402, 82.7621620099991, None, None, None, None, 109.713046051013, None, 107.190459870997, 79.7463537560156, None, 94.6798129380152, None, None, None, None, None, None, None, None]"
Nc1cnccc1C(=O)O,"[113.210781216992, None, None, None, None, None, 111.137491480983, None, None, None, 95.6279790370111, None, 105.216944066021, 108.539604221015, 112.339171216017, None]"
C=C[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, None, 110.358125303025, None, 107.28646874804, None, 96.8535041140203, None, 94.4030814690361, None, 110.020525461021]"
NCNCNCNCN,"[81.9407527290041, 76.1325294250082, 76.448166451996, 75.8175199070187, None, None, None, None, 96.8647992760274, None, 89.825403314001, None, 90.8036898450279, 89.4771358190242, None, 90.9517819690107, None, None, None, None, None, None, None]"
C[C@H](CCN)CCCCN,"[None, None, 79.9082510779992, 85.4930811779884, None, 86.5052531949655, 85.9599478739868, None, 86.6225973779902, 98.8853782559911, None, None, None, 96.2667831990035, None, 89.5442792819973, None, 98.2189636979971, None, 96.263018145013, None, 94.7482114189852, None, None, None, 90.4516572959893, None, 98.3808610200164, None]"
CC1(C)C(N)C(C)(C)C1N,"[None, None, None, 87.9648391290257, None, None, None, None, None, None, None, None, None, None, None, None, 90.0513065540013, 95.5407552860173, None, None, None, None, None, None, None, None, None, None]"
C=CC(=O)NCOC(C)C,"[None, 98.3388179170155, None, None, None, 80.1178390840051, None, 85.6405457930441, None, 108.924267238042, None, 108.736014538018, 106.349597811051, 88.9788936730337, None, 93.1668887390183, None, None, None, None, None, None]"
CC(C)CCC[C@H](C)NN,"[87.3310550390207, None, None, 86.0565842600282, 85.9066096090145, None, None, None, 66.2003169730088, None, None, None, 94.9609369700188, None, None, None, 97.2118117530074, None, 94.8850083810321, None, 96.2253676050367, None, None, 99.2116829360233, None, None, 77.1032858480185, 78.963222524031, None]"
NCC(=O)NCCC(=O)O,"[86.8334404019216, 84.3579173968225, None, None, 100.51376411091, 79.0303659867901, 95.9480086268809, None, 111.004459572891, 99.3384397538816, None, 85.0042516669028, None, 112.853101086932, 90.9931975629062, None, 93.6048900208755, None, 112.206766816923]"
CN1C=CC(N(C)C)=CC1,"[63.7944474670191, None, None, None, 95.3016743570146, 69.96976353598, None, None, None, None, 89.3830094690478, None, None, 106.756223642987, 112.408197206021, 90.6963858060135, None, None, None, None, None, 111.084153216046, 71.7236511910105, None]"
C=CC[C@@H]1CC(=O)OC1=O,"[None, 100.842578826972, None, None, None, None, None, None, None, None, 109.721203668028, None, 106.500199971027, 86.1425529930251, None, None, 93.491938401018, None]"
COC(=O)/C(C)=C\C(C)=O,"[92.8387015320265, None, None, 95.9003179430013, 101.088562355029, None, 91.6828299540198, 68.9776718069879, None, 98.9079685800054, None, None, 85.58344247401, None, None, 103.592950774019, 94.529210778003, None, None]"
N[C@@H]1CCCN1,"[None, None, None, None, None, None, 100.766022729023, None, None, 97.974862697007, None, 96.6332484550056, None, 89.7155892390285, None, 92.743947673016]"
CCc1cc(C)cc(N)c1,"[78.818895454003, 100.282213289996, None, None, 102.170387871044, None, None, 105.553288890028, None, None, 100.200637120023, None, None, 86.9106240090121, None, 111.613770812029, 89.9509051140051, None, None, 112.014749063015, 92.3963076870376, None, 111.57110020003]"
CN1CCCC1=N,"[87.2921494809763, None, None, None, None, None, None, 92.1929947710516, None, None, None, None, 96.8748394200377, None, 94.0315961410466, None, 96.0891981520238]"
C[C@@H]1Cc2cccnc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.843833845005, None, None, None, 83.7260158340268, None, 110.314827182027, 113.15744295202, 106.621936717005, 92.2996713010319]"
Cc1cn[nH]c1,"[110.146654769988, None, None, None, None, None, 90.8061998810216, None, None, 115.238890305008, 107.309686581017, 118.230853217016]"
CCc1c(C)n[nH]c1C,"[78.2911603850156, None, None, 108.468695704015, None, None, None, 110.883977844981, None, 99.8159741030314, None, None, 88.6513339750046, None, 91.1080317100086, None, None, 103.008112385998, 88.5697578049966, None, None]"
C[C@@H]1O[C@@H]2OC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 100.621695658995, None, None, None, None, 114.512234882988, 116.724204108003, None]"
C(=C1CC1)c1ccccc1,"[None, None, None, 113.233999050005, None, None, None, None, None, None, None, 100.678798978029, 93.291763030024, None, None, None, 110.395775843037, 110.756593518017, 111.315076528034, None, None]"
C#CCCc1cn[nH]n1,"[None, 124.80212746494, 69.822926429994, 110.631719227012, None, None, None, None, None, 131.653270727014, 88.8264089860263, None, 89.8341884400145, None, 117.812304714038, 110.055038456005]"
CN1CCN(C=O)CC1,"[81.818388473992, None, None, None, 95.1673874309613, None, None, None, None, 88.9983464520202, None, None, 88.8546468910263, None, 89.8021854810239, None, 89.5411417370053, None, None, None, None]"
C[C@@H]1CN1C[C@@H]1CO1,"[None, None, None, 77.4603384690087, None, None, None, None, None, 98.5841739360025, None, None, None, 104.928289926036, None, 91.7091853320246, None, None, 102.416371399029, None]"
CC(=O)n1nc(C)c(C)n1,"[93.3658090919797, None, 95.3418349329845, None, None, None, None, None, None, None, 96.3012961939163, None, None, 91.2868717749851, None, None, None, None, None]"
CC(=O)n1ccnn1,"[96.2529780010026, None, None, None, None, None, None, None, 95.9392235010101, None, None, 125.464149460017, 118.821339186023]"
CC1=CC[C@H](C=O)CC1,"[101.470715335991, None, None, None, None, None, None, None, None, 88.7718157030215, None, None, 108.54148674801, 84.4928318320169, None, None, 88.7360476900048, 98.1555852890144, None, 85.3405964910167, None]"
C#CC(=O)C1CCCCC1,"[None, 113.358245832012, None, None, None, None, None, None, None, None, 131.107337897001, 84.3372096000175, None, None, None, None, 97.1779262669859, None, None, None, None, None]"
CC(C)(C)C1OCCCO1,"[88.3783675600161, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.4972078190125, None, None, 100.13537618401, None, None, None]"
C=Cc1ccccc1CC,"[None, 112.65041567998, None, None, None, None, None, 98.8056846129782, 78.4147796580245, None, 109.022786151007, None, None, 109.884356008008, 111.162591841027, 111.09482086902, 110.428406311026, 86.9457645130304, None, 99.516024801004, None, None]"
CC(O)(CCO)CCO,"[83.8515176339953, 96.1739118670239, 85.0701401120218, None, None, None, None, None, 100.129728603024, None, None, 106.999697135014, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CN1C[C@@H]1CO1,"[93.4172648300282, None, None, None, 75.294804909983, None, None, None, None, None, None, None, None, None, None, None, 103.810696397005, None, 89.6904888790206, None, None, 102.930301270016, None]"
OC1CC2=C(CC=CC2)C1,"[94.4250442840163, None, None, None, None, None, None, None, None, None, None, 104.057934943022, 93.0395044120189, None, None, None, None, None, None, None, None, None, None]"
N[C@H](CO)c1ccccc1,"[None, None, 95.8877677629973, None, None, None, None, None, None, None, 98.2459465850003, None, None, 89.404344774994, None, 103.519532220991, 107.240033082014, 110.839424705987, 111.192712272986, None, None]"
C=COC(=O)OC=C,"[None, 106.658332238985, 81.932595111989, None, None, None, None, 113.520770662994, None, 112.727599286999, None, None, None]"
C/C(=N\NC(N)=O)C1CC1,"[None, None, None, 84.2506133580221, 104.720584447026, None, None, None, None, None, 87.7615262130396, None, None, 92.8851371980162, 113.37330604801, None, 92.6065232020063, None, None, None, None]"
C=C(C(C)=O)C(C)(C)C,"[None, 89.5919699660196, None, None, None, 75.7666916779687, None, None, 107.376830044025, None, 94.9734871500228, None, None, 100.769787783013, None, None, None, None, None, None, None, None]"
O=C(O)C(=O)C(=O)C(=O)O,"[None, 95.755990873009, None, None, None, None, None, None, None, None, None]"
CC(C)(C)OCCO,"[85.342479018012, None, None, 85.6411733019712, 87.3756081779796, 84.6233537040084, 98.2697919269758, 100.586555155012, None, None, None, None, None, None, None, None, 94.5693713540087, None, 94.2160837870089, None, None]"
CC[C@]12CCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 101.089817373026, None, None, None, None, 98.9506391920046, None, 94.3422130960114, None, 94.7632716350185, None, 101.227869352998, None, None]"
CN1CCC[C@H](CO)C1,"[81.9545579270406, None, None, None, None, None, 94.9515243350069, None, None, 91.7826038850176, None, None, 91.0929714940466, None, 98.6149218770318, None, 96.8535041140203, None, None, 93.8301657520201, None, 102.105754444029, 89.8969393400344, None]"
Cc1cnc(C#N)c(C)c1,"[105.072616996029, None, None, None, None, None, None, 106.695982778997, None, None, 89.3943046310193, None, None, 106.841564867021, 90.2583845240136, None, None, 111.09858592301]"
Cc1cncc(C)c1C#N,"[107.275801094995, None, None, None, None, None, None, None, None, None, 89.7482197070175, None, None, 106.786971584017, None, None, None, None]"
NC1=NC=N/C1=C(/N)NO,"[111.287466132033, None, None, None, None, None, 110.589676124011, 90.4736201110052, 42.3311296309908, None, 78.9017266420079, None, 112.694341310012, 73.2836385650313, None, 73.9895861900324, 70.3889395480274]"
CCOC(=O)CC(N)=O,"[90.8131024800755, 94.9872923480236, 102.570738612996, None, None, 84.2663010830538, None, None, 101.642025292951, None, None, 96.4506433360386, None, 91.945128716071, None, 116.196469039052, None]"
CO[C@@H]1C=NNC1,"[84.3265419470087, None, None, None, None, None, None, 95.1491896700072, None, None, None, 109.94020430901, 88.5013593240266, 87.8267871490176, None]"
C=CCc1ccco1,"[None, 84.787133553023, 96.123711147008, None, None, None, None, None, 109.585034215015, None, 106.991539518035, 74.3309510860267, None, 118.351962454031, 118.166847299035, 117.868780524038]"
C1=CCC2=C(C1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 108.449242925029, None, 75.505020425023, None, None, None, 84.8015662600222, None, 95.2125680790255, None, None, None]"
CNC(=O)CNC(C)=O,"[99.3735802580426, 101.920011780034, None, 83.6776976410774, 96.2699207440312, 97.6052598960128, 91.7047927690714, None, 92.1214587450182, None, None, 107.949745761041, 83.3689632130722, None, 108.336918814063, 97.3417061160718, None, None]"
C1CCC(C2CNC2)CC1,"[None, None, None, 88.3507571639788, None, None, None, None, None, None, None, 97.627222710993, None, None, None, None, None, 95.6693946310136, 97.140903236008, None, None, 93.2534849810137, None, None, None, None, None, None]"
CCCC(=O)OCC#N,"[89.8542687279994, 85.0362546260004, 96.3791073100052, None, 101.765644566031, 81.1513464069996, None, None, 100.362534442043, None, None, 97.840575771025, None, 92.1609918120254, None, 88.8201338960422, None]"
C=CC1CCNCC1,"[None, 98.6211969669803, None, None, None, None, None, None, 109.281319858997, None, 106.519025241015, 82.5193160270058, None, None, None, None, 94.6139244930032, None, None, None, None]"
O=Nc1ccccc1N=O,"[None, 49.3862133180133, None, None, None, None, None, None, None, None, 113.662587697028, 111.340176888042, None, None]"
C=CCOC(=C)C,"[None, 97.5851796079921, None, 100.701389301972, None, 102.985522061983, 109.778306987026, None, 107.373064989999, 84.1251115580179, None, 117.621541978021, None, 91.5341103210029, None, None]"
CN1CCOC(=O)C1=O,"[96.3157289009869, None, None, None, None, None, None, None, None, 91.7367957280263, None, None, 90.7660393050516, None, 96.4330730840473, None]"
NN1CCc2ccccc21,"[56.6565325920274, None, None, None, None, None, None, None, None, None, None, 78.3219083260093, None, None, None, None, None, 111.085408234008, 111.806416075006, 110.893390480029, 112.181038948024]"
CC(C)(C)OC(=O)C=O,"[88.2817311740104, None, None, None, None, None, 77.7552676989775, None, 102.305929815023, None, None, None, None, None, None, None, None, 88.2647884310175]"
CC(=O)[C@H](CO)C(C)C,"[84.1138163960464, None, None, None, 95.0111376899991, None, 84.3867828109993, None, 91.8930454690241, None, None, None, 90.3173703700073, None, 103.859642099024, 91.1889803710182, None, None, None, None, None, None]"
C=CC(=O)NCCO,"[None, 101.192728849015, None, None, None, 81.6916316560267, None, 109.63962749802, None, 108.944347526027, 107.461543759026, None, None, 91.1958829700365, None, 103.947493359016]"
O[C@@H]1CCCC2(CC2)C1,"[None, None, None, None, None, None, None, None, None, None, 103.593578283018, None, 98.8138422299933, None, 96.9055873609958, None, 96.613168166985, None, None, None, None, None, 97.7847274699877, None]"
C1=CC2(CCC1)CC2,"[None, None, None, None, None, None, None, None, None, 108.313700981014, 108.546506819997, 95.804309065994, None, 97.7985326679885, None, 83.0765440189901, None, None, None, None, None]"
c1ccc(C2=NC2)cc1,"[None, None, None, 110.044370802996, None, None, None, None, None, None, 111.229735304036, 111.566080128007, 112.502951065031, 101.413612017028, None, None, None]"
O[C@@H]1CCCCNC1,"[None, None, None, None, None, None, None, None, 106.47886466501, None, 98.6230794940112, None, 100.951137884019, None, 100.453523247027, None, 94.2857372860114, None, 96.1243386560421, 92.3166140440248, None]"
NCCCN1CCCC1=O,"[86.1852236050244, 82.530611189013, 82.1541057890005, 96.8691918389807, None, None, None, None, None, None, 98.1882157570391, None, 91.0892064400205, None, 97.9899229130403, None, 92.4276831370298, None, 91.2736940860184, None, 96.6790566120327, None, 93.9983381640236, None]"
N#CCCN1CCCC1=O,"[None, None, 76.6232414630177, 98.1298574199724, None, None, None, None, None, None, 93.9475099350092, None, 93.8151055360225, None, 91.7700537050136, None, 96.466331060999, None, 93.672033484027, None]"
CC(C)(C)OC[C@@H]1CO1,"[84.9615810550106, None, None, 84.7607781750181, 81.9275750400017, None, None, None, None, 100.363789460004, None, None, None, None, None, None, None, None, 90.5031130340377, None, None, 103.591068247024, None]"
C=C1NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 112.854356105036, None, 97.219341861024, 121.602459074029]"
C=C1NC(=O)OC1=O,"[None, None, None, None, None, None, None, None, 113.125439993029, None, 96.5108842000292]"
CCCCCN(C)C,"[88.5641102239395, 87.4201613170098, 86.9677273280106, 79.5229605520089, 78.9481623080333, 78.7636746619997, None, 100.112158351033, None, None, 96.4600559710505, None, 97.2224794060518, None, 96.4851563310228, None, 90.9812748920433, None, 91.5102649790275, None, None, None, None, None]"
C=CN1C(=O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, 111.574237744986, None, 110.752200954993, 116.906181718008, None]"
CCCC[C@@H]1CNC(=O)O1,"[89.7563773240326, 87.8067068609969, 89.9885556540171, None, None, None, None, None, None, None, 99.7638908560202, None, None, 96.5792826810349, None, 97.4954458210403, None, 98.4913026040229, None, None, 91.9488937700258, None, 105.713303685016]"
C=C(N(C)C)C(C)(C)C,"[None, 85.9536727840026, 66.602550241992, None, None, 71.5956393550127, None, None, 108.970702904032, None, 91.2680465050326, None, None, None, None, None, 97.5318413430198, None, None, None, None, None, None, None, None]"
C=C(C(C)C)N(C)C,"[None, None, 78.0570995280358, None, 91.5071274339997, 70.9737779360846, None, 109.746931537034, None, 85.8683315600041, None, None, None, None, None, None, 92.5983655850269, None, None, None, None, None]"
CCC(O)(CC)C(N)=O,"[None, 76.0584833629811, 91.9877993279989, None, None, 83.8282998010182, 101.448752521011, None, None, None, None, None, None, None, None, None, None, None, None, 112.880083974007, None]"
CC(C)c1cc[nH]c1,"[77.9083798949833, None, 104.809063215981, None, None, None, None, None, None, None, None, 85.8802542310097, None, None, None, None, 117.642249775004, 94.0140258890196, 118.077113512012]"
CC(C)C[C@](C)(O)C(N)=O,"[85.8106007319715, None, 85.8513888170112, None, None, None, None, 102.358013061998, None, None, None, None, 93.2478373999922, None, None, None, 96.7989108310154, None, 100.457288301017, None, None, 102.001587950006, 113.666980260017, None]"
COC12CCC(CC1)CC2,"[82.6247375389537, None, None, None, None, None, None, None, None, None, None, 94.1056422029667, None, None, None, None, 96.4186403770124, None, 101.259872311989, None, None, None, None, None, None, None, None]"
CC[C@@H]1CCNC1,"[None, None, None, None, None, None, None, 99.6333689839931, None, None, 97.3341760079481, None, None, 95.9906792389872, None, 88.6588640830213, None, 90.3487458199994, 88.7699331759905, None]"
O=C(O)CCN1CCCC1,"[None, 112.032946824005, 94.5869416060356, None, 77.9604631419945, None, None, None, None, None, 112.323483491021, 92.543772302022, None, 90.6248497800157, None, 89.686096315996, None, 95.7992889940067, None, None, None, None, None]"
OCCC[C@@H]1CCCN1,"[99.3949155639887, 89.7287669279953, 92.7383000920303, None, None, None, None, None, None, 107.924017891999, 91.9896818550298, None, 98.261006800998, None, 96.5692425370246, None, None, 99.9533985740055, None, 95.7873663230011, None, 93.2810953770153, None, 91.4519066420321]"
OCCC[C@@H]1CCNC1,"[95.1548372510286, 85.4968462320146, None, None, None, None, None, None, None, 104.064837542041, 93.6149301650285, None, 96.9978311840482, None, 96.4851563310228, None, None, 96.1826969930374, None, 88.8282915130216, None, 90.398319031017, 89.1796965530261, None]"
OCCCc1cc[nH]c1,"[95.2106855519946, 86.1193351599411, 78.1010251579963, 106.204643231989, None, None, None, None, None, 103.576008030991, 94.0391262489919, None, 96.7656528539924, None, 85.5922275999878, None, 117.683037860008, 118.367022669993, 93.6023799849888, 118.222068091002]"
OCCCc1ccc[nH]1,"[96.9306877210037, 88.2578858319636, 77.5758001250382, 110.523160170036, None, None, None, None, None, None, 92.7979134470224, None, 97.6542055980319, None, 85.277218082034, None, 118.254071050029, 118.30991935103, 118.470561655017, 92.0442751380347]"
CCc1cc[nH]c1CC,"[77.8694743370458, 106.365913045009, None, None, None, None, 108.183179108987, 74.4426476879943, None, 99.8203666660203, None, None, 86.69162336803, None, 116.992777960039, 117.654172446045, 90.570884006045, 83.4837973600319, None, 99.5392426340167, None, None]"
CCC/N=C(\C)CCC,"[90.4020840850075, 75.7045682869829, 73.7567803510138, None, 87.2896394450183, 86.1256102499966, 78.1449507879924, 89.4551730039726, 100.096470626001, None, None, 98.837060063006, None, 83.8182596570079, None, 91.6608671390039, None, None, 86.8635608340239, None, 96.7392974760233, None, 100.641148438017, None, None]"
CCC/C=N/CCC,"[89.9170196280194, 77.8186461079602, None, None, 75.9631019950079, 77.2168649769814, 90.7967872460097, 100.303548596013, None, None, 97.2425596940011, None, 87.0078879040162, None, 95.4516490080283, 85.183091732022, None, 98.3563881690068, None, 99.6063860970255, None, None]"
C=COc1ccccc1N,"[None, 70.902869419014, 80.7698209349998, None, None, None, None, None, 105.695733433025, None, 113.504455429035, None, 106.575501051015, 110.602853813013, 112.189824074037, 111.213420070041, 111.79323838604, 92.8838821800194, None]"
CC/C=N/CCC,"[79.2092060520163, None, None, 75.9480417790102, 77.1114434649979, 90.5708840060093, 100.477368589038, None, None, 86.1419254840267, None, 95.9191432130251, 85.1197133230393, None, 98.3557606600441, None, 100.102745716021, None, None]"
CCCCOCOC(C)=O,"[89.0259568479505, 88.613683434957, 87.32289742197, 84.9509134019661, 89.861171326982, 94.3585283299703, 97.3762191109846, 94.5279557599705, None, 100.31045119496, None, None, 96.8403264250179, None, 98.3708208760061, None, 94.7638991440169, None, 96.1525765608994, None, 97.267660054009, None, None]"
CN(C)C(=O)NC(N)=O,"[87.6002564000188, None, 93.2873704670708, None, None, None, 106.609386537072, None, 92.2908861750541, None, None, None, None, None, None, 117.927766370068, None]"
CC(C)C1=CC[C@H](C)[C@@H]1C,"[73.8421215749767, None, 101.040871671006, None, None, None, None, None, None, None, None, None, None, 81.8924345360191, None, None, None, 111.406065333018, 84.8536495070334, None, None, 99.7080425550185, None, None, None, 99.3541274790203, None, None]"
CC(C)[C@@]12CC[C@@H](C)[C@@H]1C2,"[83.0219507359852, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.2404361089953, None, None, None, 91.6527095219889, None, 92.7621454340057, None, None, 100.536354434996, None, None, None, 106.736143355002, None]"
CC1=C(C(C)C)CC[C@@H]1C,"[103.687704632958, None, 99.9182580699872, 73.5020116969793, None, None, None, None, None, None, 85.6568610270029, None, None, 84.5969983260036, None, None, None, None, None, None, 83.8916782100009, None, 95.4811419310252, None, None, 99.9678312810047, None, None]"
CC1=C(C)[C@H](C(C)C)CC1,"[104.831026030997, None, 103.871564769994, None, None, 87.8405923470184, None, None, None, None, 86.1249827410338, None, None, 85.9053545910176, None, None, None, 94.5568211740047, None, None, None, None, None, None, 94.4156316490044, None, 83.8370849270317, None]"
Cc1cc(=O)on1C,"[110.39201078901, None, None, None, None, None, 68.1211220220103, None, 92.3919151240131, None, None, 120.532556229019, 90.7541166340104, None, None]"
Cc1c(C)n(C)oc1=O,"[113.511985537016, None, 110.120926901017, None, None, None, None, None, None, 88.872217142982, None, None, 90.7942772099804, None, None, 91.1362696150086, None, None]"
Cc1cn(C)oc1=O,"[114.009600174008, None, None, 65.1824973750103, None, None, None, None, 88.8439792380533, None, None, 114.934548440027, 91.5987437480181, None, None]"
CC[C@H](C)NC,"[88.7140848749889, None, None, None, 81.8466263790099, 98.7172058440054, None, None, 96.4305630480002, None, None, 99.5122597469956, None, None, 92.6473112870103, 90.1749258270103, None, None]"
CNC(=O)[C@H](C)C(=O)O,"[101.526563637029, None, None, None, None, None, None, 111.409202878011, 92.2921411930153, None, None, 109.792112185027, None, 100.930430087036, None, None, 111.996551302026]"
N#C/C=C/CC#N,"[None, None, None, 93.3595340019956, None, None, 105.941089452012, 109.040356402999, 78.1995440709972, None]"
CC1=NNC(=O)[C@@H]1CCO,"[106.334537594982, None, None, None, None, None, None, 88.0671230960172, 95.5928385329929, None, 85.8940594290105, None, None, 99.8567621879997, None, 98.9117336339959, None, 89.8806241060042, None, 105.110895045003]"
CC1=NNC(=O)C12CC2,"[107.351729683982, None, None, None, None, None, None, None, None, None, 86.2837425180254, None, None, 99.6860797400027, None, None, None, None]"
C=C(C)C(=O)OCC#N,"[None, 105.394529113036, 104.383612114021, None, 100.307313650039, 82.117710267021, None, None, 110.619796556042, None, 88.910495192028, None, None, 88.7203599650444, None]"
NCCc1ncn[nH]1,"[90.8024348269954, 76.9589587779905, 114.51537242798, None, None, None, None, None, 99.5041021299984, None, 92.2149575859961, None, 89.891291759013, None, 116.227844489008, 111.000067010009]"
CNCCCC=O,"[81.8899245000254, 83.8935607369961, 81.7066918719886, 82.9717500160049, 85.2659229199912, None, 91.6420418690158, None, None, 93.6193227280174, 89.1614987920007, None, 97.0586995570016, None, 89.4081098290201, None, 88.6789443710063]"
CN1CCCC[C@@H]1C(=O)O,"[83.760528829011, None, None, None, None, None, None, None, 109.012746006997, None, 94.5812940250142, None, None, 92.1327539070253, None, 99.8216216840171, None, 100.718959554034, None, 98.0288284710134, None, None, None]"
Nc1ncncc1CO,"[108.874694027025, None, None, None, None, None, 100.048152433016, 82.399461807916, None, 99.5756381560318, None, 106.557930799024, 102.871315424022, 82.5218260630351, None, 100.799280706046]"
C=CCCC1CC1,"[None, 99.3572650240124, None, 97.1126653309723, None, None, None, 109.588799269005, None, 105.825627796018, 84.1433093190076, None, 96.0408799590031, None, 104.556804598011, None, None, None, None]"
C=C=C(C)CCC,"[None, None, None, 76.5498229100247, 76.7719610959989, 88.9851687630179, 89.0491746810346, None, 89.2757054300334, None, None, 87.4873047800186, None, 96.7562402190161, None, None, None, None]"
C=CCCCNC(N)=O,"[None, 98.8025470680218, 75.5420434559652, 83.7580187929817, None, 95.563345609996, 99.708670064017, None, 108.579137287986, None, 105.584664339984, 82.8343255449952, None, 96.8604067130028, None, 92.0587078449982, None, 102.399428656001, 107.373692498998, None]"
C=CCC(C)(C)/C=N/N,"[None, 99.4062107259602, None, 69.3366069549734, None, None, None, 63.2045890070102, 109.40305660501, None, 104.581904958019, 84.7570131210277, None, None, None, None, None, None, None, 99.2851014890163, 89.653465848007, None]"
C=C[C@@H]1CC1(C)C,"[None, None, None, None, 97.332920989987, None, None, 110.009230299014, None, 104.758862496001, None, 107.856246919992, None, None, None, None, None, None, None]"
CC(=O)[C@H](O)C(C)(C)C,"[86.118707650907, None, None, None, None, 84.5129121199662, None, None, 93.6274803449968, None, None, None, 104.494053697991, 101.092954918018, None, None, None, None, None, None, None, None]"
C/N=N/Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 87.8550250540176, None, None, None, None, 111.20777248902, 111.010734663018, 111.212792561007, None, None]"
C#CC(C)(C)OCC,"[None, 117.410071444984, 72.7596685499631, None, 72.6649146909883, None, 86.9984752689687, 131.178246414, None, None, None, None, None, None, 93.1781839010254, None, 101.276187546019, None, None]"
CCOCCOCC(=O)O,"[None, 90.0054983969743, None, 84.8900450290485, 87.6033939449752, 79.0686440359788, 89.7243743649707, None, 111.878579610038, 101.537858799036, None, None, 94.2631469619971, None, 92.6636265210404, None, 92.0223123230188, None, 85.8149932949961, None, None]"
CC12COCN1COC2,"[88.0740256950354, None, None, None, None, None, None, None, None, None, 100.907839763021, None, None, None, None, None, None, None, None, None, None]"
CCC12COCN1COC2,"[90.0720143510204, 86.407989299997, None, None, None, None, None, None, None, None, None, None, None, None, 98.144290127043, None, None, None, None, None, None, None, None, None]"
OC1COC1,"[98.4875375500324, None, None, None, None, 102.718203228016, 96.3791073100052, None, None, None, None]"
CCC[C@H](O)[C@H](C)CCO,"[87.9504064220265, 88.7442053069842, None, None, None, None, None, 86.9426269680027, 97.0881924799985, 100.579025047031, None, None, 97.2525998380114, None, 97.7803349070344, None, None, 104.051659853003, None, 99.6528217630153, None, None, 97.011008873015, None, 91.4914397090037, None, 103.960671048018]"
C/C=C/OCCCC,"[None, None, 101.816472794974, 63.3539361489899, None, 88.4875541259544, 89.0730200229744, 86.4324621510066, None, None, 111.124313792016, 108.088425250012, 95.6411567260135, None, 98.3450930069997, None, 96.9112349419815, None, 100.302293578016, None, None]"
CN[C@H](COC)C(=O)OC,"[86.0672519130012, None, None, 85.5690097669751, 86.4575625110146, None, None, 100.381359711959, None, 92.6372711430356, None, None, 96.8635442579949, None, 96.5673600100293, None, 95.8294094259663, None, None, 98.3676833309783, None, None]"
CC(C)(C)C(N)C(C)(C)C,"[None, None, None, 68.3018446140177, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.1479429400427, 98.2221012430249, None, None, None, None, None, None, None, None, None, None]"
CC(C)C1=CCOC1=O,"[None, None, 109.111264919998, None, None, None, None, None, None, None, None, None, 84.2449657770007, None, None, None, None, 78.6820984920274, None]"
CC(C)C1=CC(=O)O[C@@H]1O,"[74.250002425017, None, 107.261995896994, None, None, None, None, None, None, None, None, None, None, 80.6129436850035, None, None, None, 117.268254411021, None, 104.532331747002]"
CNc1ccccc1C=O,"[83.324410074042, 108.40029722301, None, None, None, None, None, None, None, None, 90.4453822060408, None, None, 97.1678861230469, 111.161964332064, 110.192462927051, 112.823608164042, 111.049640221062, None]"
O=CN1CCNCC1,"[None, 90.4372245890257, None, None, None, None, None, None, 87.5644883870377, 86.899956356039, None, 88.5170470490226, None, 91.8252744970169, None, None, None, None]"
C[C@@H]1N[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 97.0687397010119, None, None, None, 92.2331553469858, None, 111.278053496985, 110.953631343984, 111.355864613002, None, None]"
C=C(C)[C@H](O)CC=C(C)C,"[None, 97.6975037190296, None, None, None, 99.69109981199, None, 98.2151986440066, None, 110.30980711004, None, 88.1185788340299, None, None, None, 103.11227888002, None, None, 105.115915117026, 87.280226810042, None, None, None, None, None]"
COC[C@H](C)OC,"[83.053326186013, 84.9835438699908, None, None, None, 83.7988068779857, 95.1931153000033, None, None, 92.7991684650193, None, None, 100.363161951005, None, None, 94.5486635570253, None, None]"
C=C(CCCC)/C(C)=C/C,"[None, 87.1365272490125, 76.2417159910179, 87.315367313989, 89.2016593680063, 105.786094729011, None, None, 98.2221012429892, 110.199993035032, None, 86.5736516760425, None, 96.8472290240361, None, 97.0474043950301, None, 100.141023765031, None, None, 87.4327114970138, None, None, 106.349597811015, 82.4251896770294, None, None]"
CCCCCC[C@H](C)C=O,"[89.2217396559913, 87.5400155359925, 87.3065821880112, 87.2482238509802, 88.1512093020189, None, None, None, None, 100.071370266029, None, None, 97.0605820840325, None, 97.3021730490289, None, 96.7662803630265, None, 96.8171085920408, None, 97.7376642950352, None, None, 100.004854312018, None, None, 87.6868526420498]"
CCC[C@H](C)COC(C)=O,"[88.6682767179618, 87.347997781978, None, None, None, 94.1966310079866, 100.293508452003, 94.5499185750221, None, 99.3710702220132, None, None, 96.463193516007, None, 96.9633181890284, None, None, None, None, None, 96.5435146680182, None, 97.2701700900027, None, None]"
CC(=O)OC(C)(C#N)C#N,"[97.9861578589785, None, 101.756859440018, 70.8118806139583, 77.5494447469978, None, None, None, None, 97.3668064760084, None, None, 104.524174130022, None, None]"
CCN1CC[C@H](N)C1,"[81.2812407699927, 77.8701018459729, None, None, None, None, None, None, 100.056937558994, None, None, 90.401456576009, None, 89.7475921980191, None, 97.2908778869148, None, None, 98.7065381910145, None, 89.0366245009949, None]"
CC[C@H](O)C(C)(C)O,"[89.4796458550178, None, None, None, 85.61168037901, None, 97.9008166349799, 99.7871086889973, None, None, 97.137765691016, None, None, 104.270032984986, None, None, None, None, None, None, 104.477110954999]"
CC[C@H](C)OCCO,"[89.8109706070017, None, None, None, 88.0388851910171, 84.8950651010001, None, 99.8454670260283, None, None, 98.1844507030129, None, None, 100.512509093021, None, None, 95.1642498860405, None, 93.973865313014, None, 106.908080821032]"
C=C[C@H](C)CC(=O)OCC,"[None, None, None, None, 93.7008988979898, None, 100.662483744034, 95.0149027439896, 90.1379027959967, 109.58691674201, None, 106.100476738002, None, 100.791750598029, None, None, 93.0752724250356, None, 96.1117884760024, None, 101.463812737009, None, None]"
C=CC(C)(C)CC(=O)O,"[None, 94.2650294889923, 72.6730723080034, None, 67.0568667579864, 94.0560689920205, None, 109.832272760997, 108.485638447008, None, 106.050276018022, None, None, None, None, None, None, 93.0288367590101, None, 111.315076528034]"
O=C1CC2CC(=O)CC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 91.1958829700365, None, None, None, None, None, None, None]"
OCNO,"[97.1616110330093, 74.3516588829922, None, 106.293122000997, 95.1611123409949, None, 84.6151960869933, 74.8593136639946]"
C/C=C\CC1=C(C)CCC1,"[100.357514369984, None, 84.1288766120084, None, None, 105.048771653982, None, None, None, None, 86.0440340800242, None, None, 105.365036190004, 106.428036436031, 73.9644858300245, None, 86.0967448360338, None, None, 84.1062862880298, None, 95.152327215035, None, 84.774583373019, None]"
Cc1c(N)cccc1C#N,"[106.672137436985, None, 106.961419086004, None, None, None, None, None, None, None, 89.2775879570286, None, None, 93.7084290060065, None, 111.820221273007, 111.668991604032, 113.739771304012]"
NCCCCON,"[87.4207888260082, 81.5755424909987, 89.2593901960032, None, 58.2196575110046, 58.3482968560008, 98.4994602210023, None, 91.2329060010143, None, 97.7790798890019, None, 95.5551879930166, None, 95.2583762360169, None, 83.7994343870198, None]"
N[C@@H]1OC=CC=C1C=O,"[None, None, None, None, None, None, 100.96870813601, None, None, 104.601357737042, None, None, 108.334408778033, 115.03243984403, 109.703633416036, 89.7551223060357]"
Cc1cccc([C@H](C)N)n1,"[99.4664515899864, None, None, None, None, None, None, None, None, None, 91.0998740930292, None, None, None, 110.068216145008, None, None, 101.441849922028, None, None, None, None]"
CNC(=O)CNC(=O)CN,"[101.444359957986, 101.41863208898, None, 83.2240086339388, 99.2813364349901, None, None, 86.0189337200162, 86.2975477160262, 92.000977017037, None, None, 110.092688996017, None, None, 110.205640616017, 85.6712937340022, None, 99.0962212799938, None]"
CC[C@H](C)N1CCCC1=O,"[90.0669942790331, None, None, None, None, None, None, None, None, None, 99.0824160820286, None, None, 97.0543069940127, None, None, 99.8668023320101, None, None, 90.5991219110094, None, 96.2554880369963, None, 93.9914355649697, None]"
O=C1OC(=O)C2=C1CC2,"[None, None, None, None, None, None, None, None, None, None, 92.092593330984, None, None, None]"
C=C/C(C)=C/CC(=C)C,"[None, 111.212165052009, 99.2838464710194, None, 88.4160180999924, 77.3837823710237, None, 98.7354036049773, 109.15895560402, None, 107.098843557014, 89.9270597720297, None, None, 107.667994220039, 72.0054027320126, None, 110.39828587903, None, 88.9581858760146, None, None]"
C/C(=C\CC(C)C)C(=O)O,"[103.481881680943, None, 101.08165975601, None, 88.2352955079849, None, 104.059817469982, None, None, 88.1305015049998, None, None, 106.31947737902, 80.5734106179963, None, 95.3857605630163, None, None, None, None, None, None, 112.198609199979]"
O[C@H]1CNC[C@H]1O,"[None, None, None, None, None, None, None, 100.183066868032, None, 89.8592888000224, None, 93.5879472780253, 89.8436010750264, None, None, 100.205657192011]"
O=C(O)C1=NC[C@H](O)C1,"[None, 113.837662708014, 101.571744285057, None, None, None, None, None, None, 114.687937403044, 84.0134149560146, None, None, 107.349219648024, 90.0989972380236, None]"
CCCC(O)O,"[88.3338144210215, 89.4068548109876, 88.7536179419961, 101.333918374016, None, 100.133493657014, None, None, 96.177049412016, None, 98.6720251960303, None, 94.7695467250383, None, None]"
CC1(CO)OCCO1,"[89.4445053509996, 84.2054327100291, 97.8437133160171, None, None, None, None, None, 102.619684315015, None, None, 93.8753464000131, None, 104.625203079017, None, None, None, None]"
CCCc1cc(=O)[nH]o1,"[90.5175457410013, None, None, None, None, None, None, None, None, 100.413362671021, None, None, 97.7822174340297, None, 88.032610101033, None, 120.849448274004, 88.8182513690112]"
CCCCc1cc(=O)[nH]o1,"[89.5637320610909, 88.8377041481048, None, None, None, None, None, None, None, None, None, None, None, 97.219341861131, None, 98.0031006021141, None, 88.0081372500947, None, 120.875176143153, 88.8188788781167]"
CC(C)Cc1cc(=O)[nH]o1,"[88.9996014700171, None, None, None, None, None, None, None, None, None, None, None, None, 95.62672401905, None, None, None, 88.7316551270515, None, 120.912199174023, 88.9148877550169]"
CCc1cc(=O)[nH]o1,"[None, None, None, None, None, None, None, None, 101.246694623022, None, None, 87.5726460040171, None, 120.877686179004, 88.8496268190034]"
CC1(C)OC(=O)C1(C)C,"[90.2351666910008, None, None, None, None, None, 83.7009154740188, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1CCC(=O)O1,"[None, None, None, None, None, None, None, 113.555283658014, None, 85.6731762610331, None, 92.9196501930361, None]"
CC=C=C(CC)C(=O)OC,"[None, None, None, None, 79.7714541159522, None, None, None, None, 89.191619223996, None, None, None, 86.7713170110071, None, 100.501841440012, None, None, 97.8311631360131, None, None]"
NC1=NC(=O)N[C@H](O)C1,"[108.559684509035, None, None, None, None, None, None, None, None, 107.714429886029, None, 105.331150704018, None, 105.225729192035, 92.6717841380198, None]"
CC/C(C)=N/C,"[79.4576996160131, 85.2998084059949, 87.5262103380095, None, 73.2654408040237, 99.8423294810184, None, None, 86.0559567510119, None, 91.5460329920085, None, None, 86.1105500340168, None, None]"
O[C@@H]1C=CCCC=CC1,"[None, None, None, None, None, None, None, None, None, 107.452131124014, None, 104.757607478004, 102.746441133016, 85.8131107680008, None, 85.7390647060094, None, 103.073373322011, 103.112906389018, 87.1490774290165, None]"
C=NN1CCOC1=O,"[None, 66.3233087369836, None, None, None, None, None, None, 104.440087924021, None, None, None, None, None]"
C=CCOCCOC,"[None, 95.8683149840108, 70.3481514630234, 85.5024938130003, 82.6987836010164, 85.5068863759892, 83.9958447040233, 109.695475799021, None, 107.184184781012, 79.7149783060235, None, 94.7356612390168, None, 94.8699481650345, None, 95.5175374530046, None, None]"
CO[C@H](C)CC(=O)O,"[87.4019635559844, None, None, None, 94.8617905479838, None, 111.722329868969, 94.4790100579871, None, None, None, 100.606007933963, None, None, 93.002481380934, None, 112.402549624964]"
OCCNCC1CC1,"[97.7520970019987, 81.1438162990186, 86.5341186089996, None, 91.0314756119879, None, None, None, 104.788355419033, 92.4967091270338, None, 91.3602903280138, None, 94.0592065370126, 90.3776112340336, None, 105.58466434002, None, None, None, None]"
O=C1CN(CCO)CCN1,"[None, None, None, 82.639797754987, 80.7058150169831, 96.2856084689916, None, None, None, None, 81.4832986680176, None, 91.3195022430097, None, 91.4092360299972, None, 106.144402367998, 92.2482155630192, None, 91.2385535820001, None, 108.35762661101]"
C=CC[C@@H]1CCC(=O)N1,"[None, 101.170766034035, None, None, None, None, None, None, None, 108.981998066003, None, 106.193975579016, 85.3399689820183, None, None, 96.7179621700058, None, 95.3161070640138, None, 109.213548887025]"
COC(C)(C)OO,"[84.164017115991, 90.8771083979852, 90.2345391820024, None, 75.2803722030195, 44.6359701879858, 94.8184924269861, None, None, None, None, None, None, None, None, 85.2056820560006]"
COCOO,"[84.4909493050217, 90.9963351080052, 74.0322568020317, 43.2723931310042, 96.316356410021, None, None, 99.3829928930188, None, 90.5759040780323]"
C=C(CO)C(=O)OCC,"[None, 100.627970749014, 82.9039790440334, 103.586675683999, None, None, 96.716707152009, None, 110.754083482024, None, 74.5072811150452, None, 104.874951661028, 95.8946703620512, None, 101.505228331047, None, None]"
C[C@]1(N)COC1=O,"[None, None, None, None, None, None, None, 101.518406020014, None, None, 100.134748675011, None, 100.188086940019, None]"
CCNCCCO,"[83.9136410250168, 83.6525972809625, 85.5250841370146, 84.7777209180467, 89.6365231050141, 98.8376875720045, 100.550787142031, None, None, 91.6012537840474, None, 93.5841822240348, 90.9436243520313, None, 99.4294285590442, None, 91.681574936023, None, 105.50622571504]"
CCCC/C=C(/C=O)CC,"[89.2989232630104, 88.2516107419794, 70.4184324709886, 101.333290864946, None, 96.5566923570206, None, 102.243806423966, 78.0821998880081, 100.218834881013, None, None, 97.0530519760158, None, 97.2325195500264, None, 79.0673890180177, None, 106.574873542017, 89.9301973170218, 89.1320058690038, None, 100.434070468005, None, None]"
CCC(CC)COC(C)=O,"[None, 86.3860264849811, None, None, 86.3314332019763, 93.4875458379934, 101.726111498989, 94.5267007419737, None, None, None, None, None, None, 96.0722554089952, None, None, None, None, None, 95.7497157830248, None, 97.2249894420098, None, None]"
CC/C=C/OC,"[75.4679973940095, None, None, 100.634873347997, 62.7195245500221, 100.260877984014, None, None, 84.1771948050291, None, None, 108.426025092016, 97.6949936830359, None, None]"
OCCCN1CCCC1,"[99.3641676230307, 89.7814776840405, None, 81.0603576020153, None, None, None, None, None, 106.732378301047, 92.0449026470331, None, 98.6557099620359, None, 91.4123735750249, None, 91.0465358280212, None, 96.022682198049, None, None, None, None, None]"
C/C=C/COC,"[101.780077272995, None, 96.3979325799577, 70.5677796129683, 84.1947650569847, 86.9821600349742, None, None, 106.436821562009, 108.260362716006, 80.3192694729959, None, 95.2025279349795, None, None]"
O=C1C2CCCC1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 100.568984903021, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC[C@H](C)N,"[81.9382426929391, 81.8139959109317, 80.7635458449443, None, None, None, 91.5177950869371, None, None, 92.3210066069424, 89.2713128669375, None, 97.4232822859372, None, None, 100.434070467969, None, None, 99.0196651819374, None]"
O=C(O)[C@@H]1CCOC1,"[None, 110.96743654202, None, None, None, None, None, None, 111.583022871035, None, 97.1402757270096, None, 92.7640279610366, None, 91.2768316310105, None]"
C=C(C)COCC(=O)O,"[None, 101.056559396002, 95.0638484460086, 74.1044203369922, 78.6155825379813, 88.7680506489953, None, 108.628082990005, 110.68505749202, None, 88.8985725210225, None, None, 82.6743107500069, None, 84.5078920480146, None, None]"
C=CC(=O)N1CCCCC1,"[None, 93.9770028579704, None, None, None, None, None, None, None, None, 110.327377362031, None, 105.409589329034, 90.4811502190219, None, 98.7818392710385, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)NN1C,"[None, None, None, None, None, None, 62.267090561023, None, 100.775435364035, None, None, None, 95.4114884320227, None, 76.1199792450398, 94.2386741110232, None, None]"
C=C1NC(=O)N(C)C1=O,"[None, None, None, None, None, 110.346830140982, None, None, None, None, None, 97.0066163099904, 94.8824983450028, None, None]"
C[C@]1(O)NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 102.577013703016, None, None, 105.936069380025, 110.904058133037, 121.205873386031]"
CCC[C@H](N)C(=O)OC,"[89.0786676039958, 88.5233221390068, None, None, None, None, 100.428422887019, None, 100.250837840039, None, None, 96.9564155900101, None, 98.6531999260065, None, None, 101.022046400983, None, 98.25849676504, None, None]"
C[C@H](O)C[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, None, None, 101.32199570301, None, None, None, 106.745555990014, 100.034974744014, None, None, 97.8713237120187, None, 97.8267705729886, None, 98.8828682199974, None, 91.7744462680025, None, 94.8297875889932]"
Cc1[nH]cnc1C=O,"[114.766376028024, None, None, None, None, 106.704767904974, None, None, 87.2168484010237, None, None, 96.3012961940233, 115.623553322, 91.2774591400089]"
CC12CCC(CC1)C2,"[98.1970008830169, None, None, None, None, None, None, None, None, 99.8479770620219, None, None, None, None, None, None, 105.674398127008, None, None, None, None, 103.431053452036, None]"
O[C@@H]1C=CCC=CCC1,"[None, None, None, None, None, None, None, None, None, 101.306935487012, None, 103.763005713018, 104.078015231007, 77.9221850930198, None, 104.90256205703, 102.641019620997, 83.5045051570153, None, 93.9901805470085, None]"
C=C(CC)CCC=C(C)C,"[None, 96.3019237029861, 76.8673424640078, 97.0147739270055, 60.675100227976, 98.6142943679621, None, 97.7577445829845, None, 110.248311228017, None, 85.1466962100069, None, 99.021547709004, None, None, 86.2799774639992, None, 82.226896832995, None, 106.601228920022, 87.1817078970054, None, None, None, None, None]"
CN1C(=O)N[C@](C)(O)C1=O,"[110.049390875019, None, None, None, None, None, None, None, None, None, 95.0105101810363, None, None, 110.113396793072, 102.529323019029, None, None, 105.793624837063]"
O[C@H]1C=C[C@@H]2CCC[C@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 103.505099513991, None, 108.494423573022, 107.48978166399, None, 97.8462233520108, None, 96.5441421770166, None, 96.8440914790084, None, None, 98.8828682199974, None]"
O=Cc1cncnc1,"[None, 99.0479030870087, None, None, None, None, None, None, 90.2232440200309, 105.607882173033, 107.58704555903, None]"
N[C@@H]1C=CC(=O)N=N1,"[None, None, None, None, None, None, None, None, 101.546643925014, None, None, 108.109760555994, 110.136614626013]"
CN(C)CC(C)(C)C,"[76.7493707720203, None, 78.6036598670827, 75.7522589711122, 84.158997044075, None, None, 90.1341377420776, None, None, None, None, None, 92.9585557510806, None, 100.095215608075, None, None, None, None, None, None, None, None]"
NN=C1CCCC1,"[64.1602852140229, None, None, None, None, None, None, 87.8079618789938, None, 83.1248622120108, None, 97.1936139920176, None, None, None, None, None]"
CCOC(=O)/C=C/CO,"[None, 96.3552619679941, None, None, 105.792997327994, None, 99.5348500710278, 79.1470826609948, 101.435574832044, None, None, 95.5827983890182, None, 110.552653092997, 110.62858168202, 75.5652612890493, None, 105.03998652804]"
C1=C/C(=C2/CCCN2)N=C1,"[None, None, None, None, None, None, None, None, None, None, None, 115.685049204023, 114.642129246017, None, None, 96.7192171880026, None, None, None, 82.9773975970264, 110.379460609006]"
O=C1/C=C\C=C/CCC1,"[None, None, None, None, None, None, None, None, None, 109.625822300019, 104.575629867999, 104.778942784021, 106.32951752303, 84.970366181024, None, 97.5381164330039, None, 94.1734131750096, None]"
O[C@@H]1CC=CC=CCC1,"[None, None, None, None, None, None, None, None, None, 103.605500954023, None, 82.1735585680227, None, 105.017396204026, 105.708283613029, 105.791114801034, 106.502710007021, 79.0780566710264, None, 97.4471276280196, None]"
CCC(CO)(CO)C(=O)O,"[89.9910656899394, 78.1926414719076, 76.5121723699414, None, None, None, 90.0933496569665, None, 108.917992147951, 96.805813429998, None, None, 96.9162550140045, None, None, None, None, None, None, None, None]"
CCCCCOC(C)(C)C,"[89.366694234982, 86.983415052971, 88.6783168619722, 84.2016676559673, 84.6672793339688, 84.0303576989718, 84.5455425879552, None, None, 100.087685499987, None, None, 97.1289805649668, None, 96.8177361009679, None, 98.1587228339709, None, 92.2846110850343, None, 100.144161310023, None, None, None, None, None, None, None, None]"
OCc1cnco1,"[80.5313675149955, 108.412847402978, None, None, None, None, None, 104.04852230801, 80.9223056220072, None, 117.437054332023, 117.135222503]"
O=C1C[C@H](CO)CN1,"[None, None, None, None, 96.4977065110268, None, None, None, 95.5865634430087, None, None, 93.8985642330258, None, 105.657455384015, 92.3417144040328, None, 108.105367993041]"
C/C=N/N1CCOC1=O,"[99.1777974500018, None, 67.2306867509755, None, None, None, None, None, None, 86.8892887030303, None, None, 101.182688705041, None, None, None, None]"
O=Cc1ncc[nH]1,"[None, 106.169502728006, None, None, None, None, None, 94.620199583023, 116.020766519031, 119.171489208031, 103.566595395979]"
OCC1CCOCC1,"[95.3292847530162, None, None, None, None, None, None, None, 102.282711982046, 93.9186445210464, None, 95.6951225000556, None, None, None, None, None, None, None, None]"
Nc1ncccc1CO,"[106.640134478031, None, None, None, None, None, 99.34408733501, 82.6084223049949, None, 93.1593586310373, None, 106.330772541027, 113.138617682032, 107.072488179045, 81.0873404890186, None, 101.246694623022]"
NC(=O)c1ccncc1O,"[None, None, 105.858885773005, None, None, None, None, None, 117.824227384973, None, None, None, 109.241159282991, 107.929665472985, 107.435815889983, 91.276204122012]"
NC(=O)c1ccc[nH]c1=O,"[None, None, 109.092439649974, None, None, None, None, None, None, None, 121.159437720006, None, 112.393764499022, 115.312308858001, 111.982118595026, 99.8523696250109]"
Cc1cc(=O)n(C)c(=O)o1,"[108.441085308014, None, None, None, None, None, None, None, None, None, 90.6179471810688, None, None, 117.762731503163, 95.8739625650678, None, None]"
Cc1ncccc1CO,"[99.0905736990437, None, None, None, None, None, None, 83.5415281880289, None, 91.1237194350403, None, None, 106.052158545053, 112.110130431024, 110.193090436049, 81.7481074660268, None, 104.776432748028]"
C[C@@H]1CCCC(C)(C)[C@@H]1O,"[None, None, None, None, None, 86.0747820210179, None, None, None, None, 98.9807596239999, None, None, None, 96.5604574110111, None, 96.8754669290005, None, 97.0323441789968, None, None, None, None, None, None, None, None, 102.861275280012]"
O=C(NCO)[C@@H]1CO1,"[None, None, 104.580649940022, 93.8069479190074, None, None, None, None, 113.978852233015, 94.6873430460318, None, 105.388881532015, None, 104.299525908019, None]"
CC1(C)CN(O)C(C)(C)C1,"[84.3296794920008, None, None, None, 60.3814260160041, None, 81.374739611042, None, None, None, None, None, None, None, None, None, 90.7076809680206, None, 66.7393472040389, None, None, None, None, None, None, 95.1862127010207, None]"
CCOC(=O)CCC#N,"[90.7729419040342, 96.0396249409706, 101.343958518026, None, 93.6318729080214, 78.6977862169877, None, None, 101.578019375006, None, None, 96.4588009529824, None, 93.945627408014, None, 91.6100389100253, None]"
CCC[C@H](C)COCCO,"[88.5001043060654, 87.3724706329875, None, None, None, 86.6470702290355, 87.3461152550184, 85.2678054470221, 97.5475290680158, 99.260001129044, None, None, 96.4148753230219, None, 97.6698933230279, None, None, 100.496193859026, None, None, 93.7542371630335, None, 95.307321938036, None, 93.7962802660343, None, 104.271288003019]"
CCOC(=O)CCC=O,"[90.4265569359457, 97.4948183120062, 102.036728454025, None, 94.3108376459837, 80.0212026979994, 85.3029459510404, None, 101.484520534028, None, None, 96.2686657260344, None, 93.9268021379902, None, 90.2150864030515, None, 89.8021854810239]"
CCOCCOCCCO,"[87.8738503240057, 84.4062355899859, 85.5533220420147, 84.8461193990167, 86.6062821439958, 86.2969202069921, 88.5471674809823, 89.0372520099934, 97.2193418609884, 101.372196423026, None, None, 94.0033582360109, None, 94.4256717930148, None, 97.239422149009, None, 94.4639498420251, None, 99.5110047290166, None, 92.2601382340247, None, 105.238906881001]"
CC(=O)CC(=O)[C@H](O)CN,"[86.019561228979, None, 76.6815997999417, 79.8944458799627, None, None, None, None, 88.7831108649929, 95.5539329750197, None, None, 92.5017291990212, None, None, 108.510111297982, 90.2508544159969, None, 100.713311972977, None]"
C[C@H]1COC[C@@H](C)O1,"[None, None, None, None, None, None, None, None, 101.44122241303, None, None, None, 95.6831998290501, None, 95.654334415016, None, None, 101.446869994016, None, None]"
COC(C[C@@H](C)OC)OC,"[None, 87.594608819033, 86.8704634330422, None, None, None, 84.5662503850456, None, None, None, None, None, 93.9657076960346, 100.233267588048, None, None, 100.272173146057, None, None, 93.4003220870353, None, None, None, None, None]"
C#C[C@H](O)/C=C/C,"[None, None, None, None, None, 102.87382545998, 131.409797235022, None, 106.227861065037, 109.280692350034, 106.514632678026, 87.4170237720177, None, None]"
CN1CCCC[C@@H]1CO,"[79.4790349220128, None, None, None, None, None, None, 96.8974297439807, None, 92.5619700630117, None, None, 91.3797431070003, None, 98.8427076439918, None, 97.6937386650034, None, 99.9107279620062, None, None, 93.2183444769954, None, 105.139132950004]"
CCO[C@@H]1C[C@H](C)C=CO1,"[88.6450588849848, 85.8608014519874, None, None, None, None, None, None, None, None, 101.393531729008, None, None, 94.5787839890206, None, None, 100.043132361029, None, None, 101.113035206038, None, None, 112.339798725015, 109.152053005038]"
C[C@H](CN)NCCO,"[None, None, 88.089085911033, None, 85.8400936550397, 80.4510463630199, 98.2239837700201, 99.9772439160523, None, None, None, 92.6843343180238, None, 98.4021963260339, None, 94.2204763500335, 89.6346405780189, None, 92.6052681840451, None, 105.353741028032]"
CN1C(=O)NC(=O)C[C@@H]1O,"[94.7764493239852, None, None, None, None, None, None, None, None, None, 93.5804171700086, None, None, 119.241770215996, 94.7475839099867, None, None, 105.715813720974]"
CC[C@H](C)[C@H](C)CO,"[87.7376808709215, None, None, None, None, None, 93.826400697994, 99.217330517009, None, None, 95.8733350560337, None, None, 98.7830942890353, None, None, None, 98.5960966070437, None, None, 92.4609411140171, None, 101.950132211922]"
COCC[C@H](C)OC,"[87.0543235700417, 86.2492295230055, 86.7430791060071, None, None, None, 86.9300767879987, 95.1498171790413, None, None, 94.0635991000372, None, 100.218207372015, None, None, 100.213814809026, None, None, 95.5081248180284, None, None]"
C#CCc1ccccc1,"[None, 113.103477177978, 90.3380781669907, None, None, None, None, None, None, None, 79.150847715021, None, 111.002577046003, 111.006342099993, 111.389750099024, None, None]"
C[C@H](O)[C@](C)(N)C(=O)O,"[None, None, None, None, None, None, None, 109.341560723023, 100.081410410039, None, None, None, 109.818467563032, 101.135625530017, None, None, 99.9841465150348, None, None]"
CC(=O)CCOC(C)=O,"[85.9323374780208, None, 84.3987054819692, 83.2955446599722, 93.9086043770004, 102.365543169979, 95.5074973089586, None, 95.0851837519905, None, None, 92.2212326760159, None, 99.3139669030147, None, 97.2381671310122, None, None]"
CCOC(=O)/C=C/[C@H](C)O,"[None, 95.6060162219953, 100.826891101976, None, 105.157330710993, None, None, None, None, 101.429299742024, None, None, 95.5319701600395, None, 111.456893562033, 110.476724504011, None, 101.104877589023, None, None, 105.523168458033]"
CC(=O)/C(O)=C(\O)C(C)=O,"[92.4954541089657, None, 103.019407547934, 118.613006198014, None, None, 103.045762925938, None, None, 94.2631469619971, None, None, 86.5360011359592, None, None, None, None]"
CCC[C@H](N)[C@H](CC)CN,"[87.8493774729605, 86.562356513964, None, None, None, None, 87.3549003809962, None, 84.3346995639881, 99.2794539079949, None, None, 95.7246154230169, None, 96.1582241419922, None, None, 97.9177593780085, None, None, 95.4139984680163, None, 98.8219998470084, None, None, 88.8439792380176, None, 96.4299355390196, None]"
C#CC(OCC)OCC,"[None, 115.682539167994, 72.4383839419895, None, None, None, None, None, 129.574960919018, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCCCCCCO,"[None, 124.827855334018, 78.3325759790181, 89.1382809590236, 88.114186271041, 86.4462673490431, 88.0162948670385, 85.5050038490297, 94.9577994250267, 131.530278963039, 88.3118516060413, None, 98.5979791340389, None, 97.4741105150229, None, 96.9639456980268, None, 95.8457246600321, None, 97.2224794060161, None, 93.1430433970428, None, 103.731002754027]"
Cc1ccccc1CC=O,"[103.614286079965, None, None, None, None, None, 94.3466056590004, 72.7584135320376, None, None, 89.8567787640288, None, None, 110.943591200045, 111.208399998018, 111.435558256015, 110.707020307, 83.0401484969749, None, 88.7542454510302]"
CN1CCCNC1=O,"[93.3789867810178, None, None, None, None, None, None, None, 92.8242688250272, None, None, 89.6647610100142, None, 98.9443641020205, None, 89.7965379000382, None, 106.650174622041]"
COc1ccc(N)nc1,"[60.5263805949592, 101.294385307008, None, None, None, 105.958659704003, None, None, None, 96.3351816800091, None, None, 112.500441029002, 111.837164016, 92.8499966939979, None, 107.305294017992]"
CCOCO,"[88.134266559026, None, 89.8938017950066, 99.0133900920246, 101.28811021706, None, None, 94.1859633550136, None, 95.8225068270194, None, 102.853117663032]"
C[C@H](N)CNCCCO,"[None, None, None, 84.5430325519972, 84.6497090820132, 84.201667656003, 88.8057011890073, 97.9560374269832, 100.496193859026, None, None, None, 100.450385701999, None, 91.4073535030019, None, 92.984911129014, 90.4792676920266, None, 98.7498363120122, None, 91.1149343090268, None, 104.894404440015]"
Cn1nnc2cncnc21,"[102.868805388028, None, None, None, None, None, None, None, None, None, None, 94.6923631180191, None, None, 106.245431317028, 108.025674350028]"
CC1=NC=NC2=NN=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 89.0177992310068, None, None, 107.382477625011, None]"
Cc1ncc2n[nH]nc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 91.5711333520165, None, None, 104.211674648027, 107.644148878028]"
C[C@@H]1CC1(C(=O)O)C(=O)O,"[None, None, None, None, None, None, None, None, None, None, 98.1486826899605, None, None, None, 108.56344956299, None, None, None]"
CCC(=O)CC(=O)O,"[84.1370342290235, None, None, 78.6024048490145, 87.0003577959996, None, 110.969946578014, 100.63989342002, None, None, 88.8496268190034, None, 91.3125996440272, None, None]"
CCC[C@H](O)CC(=O)O,"[91.7725637409716, 89.1985218229786, None, None, None, 98.2026484640026, None, 114.600086143016, 100.083292937034, None, None, 99.2562360750178, None, None, None, None, 109.139502825034, 97.0919575340246, None, 112.340426234014]"
CC(C)(C)COCCO,"[87.8431023829764, None, None, 83.8402224720238, 87.6931277319983, 87.0392633540084, None, 97.5876896439858, 101.049029288022, None, None, None, None, None, None, None, None, 94.8122173370019, None, 95.5997411320111, None, 94.0604615550094, None, 104.474600919005]"
C=CN(CCC)C(C)=O,"[None, 106.893648113997, None, None, 89.9433750059885, 83.6494597360061, 87.0367533180504, None, 110.646151934047, None, 105.520030913041, 96.5522997940317, None, 96.6972543730224, None, 100.257112930023, None, None, 98.2114335900518, None, None]"
CC[C@](C)(N)CO,"[89.3874020320011, None, None, None, None, 98.2484566210297, 98.7893693790194, None, None, 97.2406771670415, None, 100.173026724022, None, None, 99.8793525120141, None, 92.2206051670175, None, 103.754848096039]"
C=C(C)OCC1(C)COC1,"[None, 103.134869203999, 100.803673269035, None, 88.6983971500285, 92.6397811790293, None, None, None, None, 117.413208990047, None, 91.4387289530297, None, None, 96.4073452150409, None, 99.9182580700228, None, None, None, None, None, None]"
CCC1(CC)COC1,"[88.5760328950164, 88.5088894319719, None, None, None, None, None, None, 99.6051310789217, None, None, 96.7788305430305, None, None, None, None, None, None, 94.6823229740088, None, None, None]"
C1CCC2=C(C1)CCO2,"[None, None, None, None, None, None, None, None, None, None, 97.5858071169905, None, 97.5644718110087, None, 84.851139471004, None, 83.1135670500036, None, 81.8905520089881, None, 92.2883761389891, None]"
O=C1CCCC[C@@H]1CCO,"[None, None, None, None, None, None, None, 88.6751793170158, 96.7901257050019, None, 90.3612960000391, None, 97.432067412022, None, 97.8499884060369, None, 98.6149218770318, None, None, 97.3009180310321, None, 91.1237194350403, None, 103.050155489034]"
C[C@@H]1CC2=C(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.644535329016, None, None, None, 82.1264953929988, None, 84.7275201980308, None, 97.5512941220063, None, 97.5814145540016, None, 82.97990763302, None]"
C1CC[C@@H]2OCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 97.1132928400064, None, 96.5893228250095, None, 97.1145478580389, None, None, 90.606652019026, None, 96.2172099880216, None, None, 95.0770261350111, None]"
CCOC(=O)n1cccn1,"[None, 95.6066437309937, None, None, 104.208537102999, None, None, None, None, None, 101.653947964028, None, None, 96.5698700460587, None, 119.683536552022, 119.206629712049, 114.993534286021]"
CC(=O)n1cccn1,"[None, None, 103.011249930954, None, None, None, None, None, 96.0753929539873, None, None, 119.822216040993, 119.22231743701, 115.149784027019]"
CCCCNC(C)(C)CO,"[89.2424474530103, 87.675557480007, 80.5244649159416, 82.3887941549786, 84.5982533440361, 83.3438628529929, None, 80.850142087011, 98.7812117620044, 100.214442318024, None, None, 97.0706222280428, None, 97.4716004790292, None, 90.390788923036, None, 95.7371656030565, None, None, None, None, None, None, 92.0128996880069, None, 104.518526549037]"
CC(=O)C(C)(C)N,"[82.8399731260166, None, 75.028741093977, 63.8339805339907, None, 76.9250732920047, 94.6333772720254, None, None, None, None, None, None, None, None, 99.7820886170099, None]"
COc1ccnc(N)c1,"[76.7970614559712, 103.085923502015, None, None, None, None, 107.004717207002, None, None, 97.1365106730191, None, None, 115.403297663021, 106.090436593992, 97.1371381820176, None, 114.692957475031]"
COc1cccnc1N,"[57.7584383959919, 102.682435215, None, None, None, None, None, 108.501953681003, None, 96.7807130700257, None, None, 110.45476168903, 112.99554563, 107.128963989009, 96.2159549700248, None]"
CNC(C)(C)C(C)=O,"[82.4653502529637, 71.800834797994, 62.3059961189961, None, 74.5179487679826, 82.4760179060081, None, 93.0313467950038, None, None, 94.8586530029917, None, None, None, None, None, None, 93.8289107339876, None, None]"
C=C(C=O)[C@@H](C)CC,"[None, 93.8414609139916, None, None, None, None, 88.6481964300125, 110.223210868009, None, 89.3604191449978, None, 99.2894940520052, None, None, 96.3188664459076, None, 99.7256128070099, None, None]"
CCN1C[C@@H]1CC(C)C,"[86.5560814239798, 80.3242895449832, None, None, None, 84.9157728980192, 88.4888091440226, None, None, 101.337683428042, None, None, 93.7021539160223, None, 104.84608624703, None, None, 96.9476304640323, None, 95.9015729610338, None, None, None, None, None, None]"
CC(C)C[C@H]1CN1C,"[87.8939306119907, None, 84.3127367490079, None, None, None, 79.194145835983, None, None, None, None, 95.2753189790098, None, None, None, 96.3012961940233, None, None, 104.417497600042, None, 94.5957267320134, None, None]"
COC(=O)[C@H](C)CN(C)C,"[92.3580296379559, 100.400184981983, None, None, None, None, 80.1354093359964, 78.8822738630213, None, 98.1982559010137, None, None, None, 101.24732213202, None, None, 91.3408375489915, None, 91.5479155190038, None, None, None, None, None]"
CC(C)(O)/C=C/C(=O)O,"[None, None, 78.7561445539831, 97.0781523359881, None, 106.297514564004, None, None, None, None, None, None, None, None, 111.867911956994, 110.387618226022, None, 113.752321484016]"
OCC1CC=CC1,"[95.6085262579889, 82.4088744429993, None, None, None, None, None, 102.482259844006, 93.8477360040114, None, 93.6939962990072, None, None, None, None, None, None]"
CCCO[C@H](C)CO,"[None, 85.3625593059613, 86.8390879829787, None, None, None, 97.3178607739893, 99.9659487540094, None, None, 97.8594010410132, None, 93.4436202079973, None, None, 101.128722930999, None, None, 93.8100854639995, None, 103.874074805987]"
O=C1OCC(O)=C1O,"[None, None, None, None, 118.370787723984, None, 119.562427315007, None, 82.8085976759888, None, 78.5321238410136, 82.8211478559928]"
O=C1C2CCC1CC2,"[None, None, None, None, None, None, None, None, None, 108.805040528022, None, None, None, None, None, None, None, None, None]"
C[C@]12CC[C@H](CC1=O)C2,"[None, None, None, None, None, None, None, None, None, None, 100.159221526021, None, None, 95.9931892750165, None, 97.8204954830401, None, None, 92.90396246804, None, 103.045135417047, None]"
ON=C1CCC(=NO)CC1,"[62.5494696109878, None, None, None, None, None, None, None, None, None, 82.3655763220016, 83.8170046390111, None, None, None, None, None, None, None, None]"
CCOC[C@H](C)OCC,"[87.3687055789613, 84.3779976849858, 85.1981519480197, None, None, None, 85.1548538269863, 86.6709155710109, 101.343331008992, None, None, 93.572887061992, None, 92.812346153986, None, None, 100.334296537007, None, None, 92.9999713450117, None, 101.029576508999, None, None]"
C[C@@H]1CCC[C@H](CCO)N1,"[None, None, None, None, None, None, 89.1376534500252, 96.9928111120253, None, None, 100.787985544039, None, None, None, 98.2252387880169, None, 97.1678861230469, None, 97.8838738920227, None, None, 98.4925576220197, None, 94.4507721530227, None, 106.215938394031, 94.3409580780503]"
CCN(CC)CC=C(C)C,"[80.6261213740059, 77.4484157980032, None, None, 61.8887026340153, 90.9379767710099, None, 97.5908271889779, None, 99.0661008480342, None, None, 90.4824052370187, None, None, None, None, None, None, 80.5112872270462, None, None, 87.3505078180429, None, None, None, None, None]"
CC#CCCO,"[128.552121248996, None, 125.810534427998, 76.8918153149816, 98.3996862900045, 90.553313754018, None, None, None, None, 94.3321729520011, None, 103.683939579004]"
CC1=C(O)C(=O)[C@](C)(O)O1,"[110.967436541984, None, 116.126815540013, None, None, None, None, None, None, None, 82.6178349400068, None, None, 81.6113105040511, 103.138006749062, None, None, 100.818733485068]"
CC(C)(CO)[C@H](O)C#N,"[89.1665188640237, None, 88.3181266960255, 97.9943154759936, None, None, None, None, None, None, None, None, None, None, 95.2564937090216, None, None, None, 107.187949835003]"
CCCCCN=C(N)N,"[88.9606959120083, 87.2971695529993, 88.7134573660261, 77.5080291529597, 82.5092758830312, None, 98.1825681760177, None, 99.9973242040372, None, None, 96.8867620910433, None, 97.2387946400463, None, 98.5383657790468, None, 86.605654635033, None, 97.0448943590364, None, None, None]"
CN1N=CCC1=O,"[91.1557223939952, None, None, None, None, None, None, 92.9146301210131, None, None, 110.83001207101, 76.1883777260098, None]"
C[C@@H]1CNNC1=O,"[None, None, None, None, None, None, None, 100.819360993995, None, None, None, 94.1960034989882, None, 76.3615702100006, 79.4878200479906]"
CC(=O)OC(C)(C)C(C)=O,"[94.1872183730104, None, 98.6557099620002, 82.3831465739929, 78.1286355539622, None, 79.9440190908732, 85.5677547490139, None, 97.4157521779918, None, None, None, None, None, None, None, None, 94.1891009000057, None, None]"
CC[C@H](O)CC(=O)O,"[91.0126503419284, None, None, None, 98.1624878879257, None, 114.598203615913, 102.75648127692, None, None, None, None, None, 109.155190549923, 97.1503158709486, None, 112.386861899932]"
Cc1nn(C)c(C)c1CO,"[108.346958957895, None, None, 91.9476387519933, None, 110.867662611022, None, None, 84.4143932070009, None, 91.3301698960185, None, None, 92.3316742600225, None, None, 89.1464385760387, None, None, 87.0869540380306, None, 104.18594677902]"
CN(CC(N)=O)N=O,"[71.6998058489637, None, 78.8038352380053, 104.142021149024, None, 44.561296616996, None, 91.5228151590315, None, None, 87.2049257300181, None, 114.830381946005, None]"
CC(C)(C)N(CC#N)N=O,"[78.3633239200118, None, None, None, 55.9662726919867, None, None, 44.5813769049809, None, 101.143783146996, None, None, None, None, None, None, None, None, 82.1076701230107, None]"
C=C1COC1,"[None, None, None, None, None, 109.392388952002, None, 82.197403910016, None, None, None]"
CC1=NOC(=O)[C@@H]1CCO,"[107.750197899046, None, None, None, None, None, None, 89.4313276619972, 96.5077466550371, None, 90.0902121120458, None, None, None, 99.5850507910437, None, 93.9675902230299, None, 105.368173735067]"
CCCC=C=O,"[89.8906642500146, 77.1867445449861, None, None, None, 99.8197391570219, None, None, 97.4408525380355, None, None, None, 98.8295299550251]"
O=C(O)C[C@@H]1CCC(=O)N1,"[None, 112.315325874006, 95.2313933490494, None, None, None, None, None, None, None, 113.043863823021, 93.4724856220671, None, None, 95.2075480070382, None, 93.8715813460582, None, 107.962295941081]"
Cc1c[nH]ccc1=O,"[108.39213960603, None, None, None, None, None, None, None, 89.5436517729989, None, None, 111.40543782402, 90.7679218320112, 111.140001517012, 114.721195379995]"
C[C@H](NC1CC1)C(=O)O,"[None, None, 93.5264513959309, None, None, None, None, 109.398036532987, None, 100.722724608025, None, None, None, 90.6210847260252, 99.4168783790046, None, None, None, None, None]"
COC(=O)CC(C)(C)C,"[92.2645307970136, 99.4419787390126, None, 93.7272542760303, 81.3797596830293, 85.6367807389823, None, None, 98.0947169159898, None, None, 92.9535356790219, None, 101.20904408301, None, None, None, None, None, None, None, None]"
C=CCC(C(N)=O)C(N)=O,"[None, 100.457288301017, 68.1437123459889, None, None, None, None, None, None, 109.972207268036, None, 106.309437235009, 85.6894914950276, None, 87.3975709930311, None, None, None, None]"
OCC1(CO)CC1,"[95.5143999079769, 96.3904024720124, None, None, None, None, None, 103.946238341019, 91.95516886001, None, None, None, None, 107.33666946802, None, None, None]"
C=CC(=O)NCCOC,"[None, 101.728621534982, None, None, None, 80.4102582780159, None, 84.6948897299705, 109.628959845011, None, 108.651300823018, 110.206268125016, None, None, 95.350620058998, None, 95.5658556460253, None, None]"
CC1=NOC(=O)C12CC2,"[108.163098821002, None, None, None, None, None, None, None, None, None, 89.7300219460278, None, None, None, None, None, None]"
CC(=O)COC=O,"[88.0589654790021, None, 81.6389208999814, 87.9202859899955, 100.245817767981, None, 95.3663077839941, None, None, 88.4335883520193, None, 99.8335443550227]"
CC(C)[C@@H]1CCC(=O)C1,"[88.0934784740219, None, None, None, None, None, None, None, None, None, None, None, 95.7202228600279, None, None, None, None, 97.411987124037, None, 89.9879281450187, None, 90.6819530990143, None]"
CC[C@@H]1CCC(=O)C1,"[89.5938524930149, None, None, None, None, None, None, None, 99.9063353990173, None, None, 97.5632167930119, None, None, 97.2507173110161, None, 90.157355575019, None, 90.5821791680165, None]"
NC(=O)C(NC=O)C(N)=O,"[None, None, None, None, 97.8637936040378, None, None, None, None, None, None, 82.2017964729871, 114.032818007021, 93.7347843839756, None, None]"
CCOC(=O)C1=CCCC1,"[89.645935740026, 94.5806665159801, None, None, 108.936189908976, None, None, None, None, None, 101.460675192017, None, None, 95.677552247993, None, 113.040098769031, 79.7231359230029, None, 95.2238632410327, None, 85.4359778590256, None]"
CC(=O)CCC=C=C(C)C,"[84.5631128400178, None, 83.9619592179661, 71.3942089660219, None, None, None, None, None, 95.0669859910364, None, None, 90.1642581740372, None, 84.8348242370096, None, None, 89.8981943580312, None, None, None, None, None]"
CN(C)N=C=O,"[68.2165033900191, None, 62.3756496180343, None, None, 94.7224835500144, None, None, None, None, None]"
CN(C)N1C(=O)C=CC1=O,"[72.7264105730114, None, None, None, None, None, None, None, None, None, 94.5336033410276, None, None, None, None, None, 115.798628333022, None]"
C=CC(C)(C)C(=O)O,"[None, 86.4939580330297, 67.6555103440087, None, 75.6618976750193, None, 109.140757842995, 108.626827972044, None, 107.347337121029, None, None, None, None, None, None, 111.522782007045]"
C=C(C)c1ccccc1O,"[None, 91.8334321139606, 112.086285088978, None, None, None, None, None, 112.553151784976, None, 110.57963598, None, 88.1173238159974, None, None, 109.986639974999, 112.002198883011, 111.03583502299, 113.133597610009, 88.7473428520119]"
CCCC(C)(C)NC=O,"[88.2334129810254, 88.9199078270043, None, 82.6925085110322, None, None, 99.4733541890404, None, 100.199382102026, None, None, 96.1952471730414, None, 98.4448669380331, None, None, None, None, None, None, None, 109.329638052017, 92.5682451530316]"
CC(C)CCNC=O,"[87.1133094159641, None, 86.780102136985, 82.3894216639771, None, 100.188714448982, None, None, None, None, 94.5605862279952, None, None, None, 97.3517462600108, None, 92.2030349150262, None, 108.773037568996, 93.7893776670161]"
CC(C)(C#N)/N=N/C(N)=O,"[72.0524659070364, None, None, None, 40.4285223430146, None, None, None, None, None, None, None, None, None, None, 116.411077117009, None]"
CC1=CC(=O)C[C@@H]1O,"[107.37683004399, None, None, None, None, None, None, None, 88.2723185390341, None, None, 115.299758678033, 93.4329525550242, None, None, 104.131353496015]"
C[C@@H]1C=NN(C)C1,"[None, None, None, None, 75.0958845570215, None, None, 100.385124766021, None, None, None, 110.310434619002, 91.6018812930102, None, None, 88.4009578840304, None]"
CC[C@]1(C)CC=NN1,"[89.6289929969975, None, None, None, None, None, None, None, 99.3641676230307, None, None, 97.7125639350272, None, 100.398302455024, None, None, 79.8448726690165, None, 110.477979522007, 87.5651158960362]"
Oc1ccc(C2CC2)cc1,"[111.902424951978, None, None, None, 110.41836616698, None, None, None, None, None, None, None, 110.873310192008, 109.415606785014, 95.5388727589864, None, None, None, None, None, None]"
Oc1ccccc1C1CC1,"[112.879456465008, None, None, None, None, None, 112.46279048899, None, None, None, None, 86.8177526770326, 113.168110605028, 110.992536902028, 111.898032389025, 110.86452506603, 95.928555848037, None, None, None, None]"
CN[C@@H]1COC[C@@H]1O,"[83.7435860860181, None, None, None, None, None, None, None, 92.850624203032, None, None, 94.0052407630061, None, 93.7416869830295, None, 93.0520545920228, None, None, 103.874074806023]"
CN(C)[C@@H]1COC[C@@H]1O,"[79.6823478379988, None, None, None, None, None, None, None, None, 93.0758999339983, None, None, None, None, None, None, 92.3404593860003, None, 92.9704784220148, None, None, None]"
N[C@H](CO)c1ccccn1,"[None, None, 100.021797055011, None, None, None, None, None, None, None, 102.187330614037, None, None, 93.2045392790302, None, 105.253339588036, 112.008473973031, 110.452879162035, 112.665475896013, 106.186445471035]"
C#CCCCCCC(=O)O,"[None, 125.161062612997, 78.1449507879924, 89.6578584109246, 88.7165949110182, 85.6135629060053, 95.5890734790024, None, 111.794493404001, 131.497648495014, 88.4668463290067, None, 97.2168318250304, None, 97.9629400260014, None, 98.2246112790185, None, 92.5061217620101, None, 112.474713159996]"
CCCC(=CCO)CCC,"[88.9569308580178, 74.0987727560065, 94.9301890290251, None, 96.925040140018, 79.354160631007, None, None, None, 99.7475756220257, None, None, 96.4418582100251, None, 85.3217712210286, None, 107.686191981029, 79.3924386800174, None, 103.985771408026, None, None, None, None, None, None, None]"
CC[C@@H]1CC=C(C)OC1=O,"[89.637778123011, None, None, None, None, 106.599346392991, None, None, None, None, 99.4827668240166, None, None, 97.3975544170021, None, None, 82.7006661280116, None, 113.005585774011, 89.2480950339961, None, None]"
C[C@H](O)CC[C@H](O)CO,"[None, None, None, 92.8625468740019, None, None, None, 98.9751120430142, 101.705403702005, None, None, None, 106.749948553003, 97.7163289890177, None, 98.1091496230247, None, None, 106.449999251011, 93.7090565150049, None, 103.71594253803]"
C1=C[C@@H]2CC=C[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, 107.792241002047, 109.484632775018, None, 86.4845453980178, None, None, None, None, None, None]"
O=COCC(O)COC=O,"[None, None, None, None, 97.1308630920334, None, None, None, None, None, None, None, 92.0323524669934, 106.396660985968, None, None, None]"
O=COC[C@H](CO)OC=O,"[None, 101.835298064998, 95.3048119020067, None, None, 96.192109627978, None, 100.917252398033, None, 98.8433351529902, 97.4101045970418, None, None, 93.3501213670194, None, 104.687953979001, 97.0938400609842]"
CCCC#CCC(C)C,"[90.9448793700281, 77.6479636599631, 124.469547694995, None, 125.098311712977, 76.4563240690111, 89.5562019530386, None, 100.688839122003, None, None, 98.4247866500125, None, 88.2384330530127, None, 88.6375287770038, None, 96.1739118670239, None, None, None, None, None, None]"
CCCC1=C(CCC)C1,"[89.7350420180151, 73.4474184139745, 101.846593227005, None, None, None, None, None, None, 100.112158351033, None, None, 97.2632674910201, None, 83.6099266690345, None, None, None, None, None, None, None, None, 98.4812624600126, None]"
CCCC#C[C@H](O)CC,"[91.4895571820084, 77.8688468279761, 124.870525946017, None, None, None, None, None, 100.602242880008, None, None, 98.4203940870236, None, 88.2032925490301, None, None, 105.060694325023, 98.5741337920278, None, 99.6252113670136, None, None]"
CCCCNC(=O)NCC,"[88.6149384531322, 88.0018621601106, 82.5958721250979, 91.430571336086, 95.5821708801268, None, 95.5056147820704, 91.1437997230966, 84.0272201540867, 99.7074150461271, None, None, 96.4776262231132, None, 98.0382411061324, None, 91.0459083191298, None, 100.778572909134, 100.557689741121, 90.814357498108, None, 100.587182664117, None, None]"
COCC=O,"[84.6597492259879, 76.1162141910137, 78.5917371960058, None, 95.5288326150474, None, None, 79.9822971400263, None, 87.0681287680425]"
CC[C@@H]1CCC(=O)N1,"[90.1937510970341, None, None, None, None, None, None, None, 99.3459698620053, None, None, None, None, None, 96.4694686060268, None, 93.9512749889997, None, 107.974846121014]"
C#CC#CCCC,"[None, 162.404349271992, None, None, 75.2038161049987, 91.4663393489957, 132.548098561002, 85.2288998890134, None, 98.4636922080213, None, 100.500586422015, None, None]"
C=CCCN1CCOCC1,"[None, 98.4467494650284, 67.6975534470453, 80.756015736999, None, None, None, None, None, None, 109.610762084057, None, 106.002585334071, 83.6739325870513, None, 91.2693015230651, None, 92.0806706600498, None, 95.4943196199919, None, None, None, None, None]"
CC(C)CN1CCOCC1,"[87.5249553199592, None, 79.9038585150103, 81.2404526849887, None, None, None, None, None, None, None, None, None, 94.1627455220008, None, None, None, 92.6943744619985, None, 91.8597874920011, None, 95.4786318949958, None, None, None, None, None]"
CC(C)CN1CCCCC1,"[87.4414966229916, None, 78.970752632012, None, None, None, None, None, None, None, None, None, None, 94.0817968609912, None, None, None, 92.1842096450024, None, 90.6844631350079, None, 98.535228234019, None, 97.7520970019987, None, None, None, None, None]"
NC1(CO)CCCC1,"[87.6190816700426, 80.5608604379923, 98.8552578239958, None, None, None, None, None, 99.7456930950305, None, 92.6360161250031, None, 103.924903035002, None, None, None, None, None, None, None, None]"
C[C@]1(CO)CCCC1=O,"[None, None, 96.973358333003, None, None, None, None, None, None, 99.5812857370175, None, None, 92.767165505993, None, 104.747567334029, 100.102118207022, None, 96.6520737249938, None, 89.2669203040556, None]"
O=C1CCCC=C1O,"[None, None, None, None, None, None, 117.314062568012, None, 90.2244990380278, None, 97.5067409830118, None, 77.2043147970131, None, 110.196855490039, 92.7144547500191]"
CC(C)C1COC1,"[88.0125298129766, None, 88.8477442919724, None, None, None, None, None, None, None, 95.710182715982, None, None, None, 98.6155493859946, None, None, None, None]"
c1ccc(C2COC2)cc1,"[None, None, None, 103.398422984011, None, None, None, None, None, None, None, 111.305663893022, 110.932296038002, 110.738395756992, 87.86820274302, None, None, None, None, None, None]"
CCCC1COC1,"[89.098120383018, 87.0580886239965, 90.2125763670222, None, None, None, None, 99.6898447940288, None, None, 96.835933862029, None, 97.1383932000144, None, 98.2277488240106, None, None, None, None]"
CCC1COC1,"[88.7649131040032, 89.9458850420178, None, None, None, None, 99.9747338800229, None, None, 96.9576706080426, None, 98.3080699760218, None, None, None, None]"
OCC#Cc1ccncc1,"[79.5298631509915, 120.430899771026, None, 137.669827019019, None, None, None, None, None, None, None, None, None, 113.385228719015, 106.242921281035, None, None]"
CN1C(=N)C(=O)N(C)C1=O,"[100.401440000051, None, None, None, None, None, None, None, None, None, 94.952151844041, None, None, 100.563337322035, 94.927051483926, None, None]"
CN1C(=O)[C@H](N)N(C)C1=O,"[None, None, None, None, None, None, 96.8622892399981, None, None, None, 94.5310933050339, None, None, None, 100.270290619026, None, 93.7071739880096, None, None]"
C=C(C)C(=O)NCC(C)=O,"[None, None, 96.1117884760024, None, 99.249960984998, None, 78.400346950954, 88.3049490069874, None, None, None, 88.5973682009982, None, None, 109.522910823993, 78.9876953750048, None, 94.9163838309886, None, None]"
C=CCCC[C@H](N)C(=O)O,"[None, 99.8442120079958, 74.009038969019, 88.9111227009908, None, None, None, None, 110.417738657981, 108.567842126015, None, 105.233886809014, 83.3815133930048, None, 95.5420103040142, None, 96.5912053520048, None, None, 100.542002016018, None, None]"
CC(=O)c1cncnc1,"[86.5548264060187, None, 98.3507405879854, None, None, None, None, None, None, 95.3468550050075, None, None, 104.229244900018, 107.472838920997, None]"
Nc1ncnc2ocnc12,"[None, None, None, None, None, None, None, None, None, None, None, 104.927034908004, None, 107.36490737302, 116.837155728003]"
CC(=O)ON(C)C(C)=O,"[96.6075205859636, None, 66.0051616739664, 64.4238389939639, 85.0287245180194, 80.4497913449517, 88.8628045079701, None, 97.2814652520099, None, None, 94.5154055800022, None, None, 97.6711483409891, None, None]"
N[C@H](CC(=O)O)C(=O)NO,"[None, None, 96.2943935950051, None, 113.239646631026, None, None, 83.6958954019958, 81.6621387329941, 107.53433480302, None, None, 93.8000453200248, None, 113.100339633021, 93.5308439590625, 81.1833493660615]"
O=C(O)c1cc[nH]c(=O)c1,"[None, 111.622555937971, 103.958788520916, None, None, None, None, None, None, None, 113.353853268987, 120.039334155016, 111.898659897988, 97.528703797992, 116.428019860002]"
O=C1CCC2=C(CCC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 90.4930728900274, None, 80.2753438430355, None, 84.0435353880099, None, 95.5884459700039, None, 82.7144713260125, None, 92.1522066860119]"
CN1CCC(CC=O)CC1,"[84.0146699740471, None, None, None, None, 84.415020716035, None, None, None, None, 91.7700537050136, None, None, None, None, None, None, 96.6947443370287, None, None, 88.3557772360374, None, None, None, None]"
O=CC1=CO[C@H](O)CO1,"[None, 102.467199628008, None, None, None, None, None, None, None, 89.645935740026, 114.363515250042, None, 105.093324793012, 96.1845795200327, None]"
CCC(CC)C(=O)NO,"[None, 80.5696455640058, None, None, 87.7929016629961, None, 79.2619168079902, None, None, None, None, None, None, 89.2462125070365, None, None, None, None, None, 83.5296055170233, 75.1266324980153]"
N#C[C@H]1CCC[C@@H](C#N)C1,"[None, None, None, None, None, None, None, None, None, None, None, 103.198247613017, None, 97.8524984419949, None, 103.204522703001, None, None, 100.143533801025, None]"
CO/C=C/OC,"[55.575962094009, None, None, None, None, None, None, None, 109.781444532018, None, None, None, None]"
O=C1CCOCCN1,"[None, None, None, None, None, None, None, None, 96.418012868014, None, 95.6148013480088, None, 96.1393988720041, None, 92.6937469530001, None, 106.942593816016]"
CC(C)N(C)C(C)C,"[78.3921893339746, None, 73.8910672769958, 74.7093390129987, None, None, None, None, None, None, 91.2580063610223, None, None, None, 90.3713361440138, None, None, None, None, None, None, None, None, None]"
CC/C=C(\C)CCO,"[74.1144604809669, 98.5113828920079, None, 97.3799841650108, 98.289244705998, 74.1671712370121, 96.6527012339922, 100.20189213802, None, None, 82.1296329380266, None, 106.203388214027, 86.7474716690317, None, None, 88.1336390500276, None, 92.5801678240371, None, 105.286597565024]"
CCc1cc(C=O)ccn1,"[80.091483706036, 98.8652979680061, None, None, 96.3540069499973, None, None, None, None, None, 100.346846717011, None, None, 86.6502077740632, None, 112.429532512038, 90.5388810470188, 113.193210965036, 105.979367501022]"
CC[C@H](C=O)CC(C)C,"[89.6371506140126, None, None, None, None, 85.7422022510015, 87.0267131738974, None, 100.408970108032, None, None, 96.9055873610315, None, None, 87.3643130160438, 97.713818953024, None, 95.380740491029, None, None, None, None, None, None]"
Cc1nonc1C#N,"[116.204626655995, None, None, None, None, None, None, None, 93.4178923389909, None, None]"
C=C/C=C/C=C/C=C/C=C,"[None, 116.943832258019, None, None, None, None, None, None, None, 110.304159529018, None, None, None, None, 108.482500902016, None, None, None, None, None, None]"
CCCC/C=C/C(=O)O,"[89.1219657250292, 88.2986739169676, 73.1706869449955, 102.131482312999, None, 106.850349992999, None, None, 100.214442318024, None, None, 96.8378163890242, None, 97.647930508012, None, 81.0534550030328, None, 108.10976055603, 112.053027112026, 112.716931634026]"
C/C=C/C(=O)OCCC,"[104.142648658023, None, 106.232881137024, None, 100.873954277, 94.8843808719981, 87.6573597190173, 90.3719636530478, 85.3694619050152, None, None, 108.143018533017, 111.968940906024, 95.7854837960415, None, 98.0388686150238, None, 100.199382102026, None, None]"
C=CCC[C@@H]1CO1,"[None, 99.3591475510433, 72.7653161310558, None, None, None, None, 109.414979276087, None, 105.654317839094, 84.4771441070922, None, 96.2310151860938, None, None, 102.671140053099, None]"
CN1CCC(C)(O)CC1,"[81.3866622820119, None, None, None, 85.2144671819785, 96.0427624859983, None, None, None, 90.7378014000159, None, None, None, None, None, None, 99.995441677042, None, None, 103.25974349504, None, None, None, None]"
CC(C#N)(C#N)C#N,"[72.0581134879865, None, None, None, None, None, None, 105.082029631005, None, None]"
CC(C)[C@@H]1CC(=O)O1,"[88.8464892739756, None, None, None, None, None, None, None, None, None, None, 95.6367641630246, None, None, None, None, 99.3265170830187, None]"
C(=C/C1CC1)\C1CC1,"[None, 107.815458834988, None, None, None, None, None, None, None, 104.70489672203, None, 91.8660625820209, None, None, None, None, None, None, None, None, None]"
O=C(O)c1c[nH]c(=O)cn1,"[None, None, 109.987894992961, None, None, None, None, None, None, None, 113.966929562045, 119.751935033064, 99.257491093086, 108.343193904047]"
C[C@@H]1CCCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.613538042015, None, None, None, 97.0681121920135, None, 94.0780318070364, None, 93.9117419220282, None, 94.7921370490169, None, 97.7477044390098, None, 95.0964789140333, None]"
NCCOCC(=O)O,"[None, 81.4619633620358, 87.9089908279884, 79.6045367220169, 88.5484224990148, None, 109.231119139016, 100.863914133025, None, 90.6405375050118, None, 91.5359928480339, None, 84.4620838910232, None, None]"
C=C(NC(=O)CN)C(=O)O,"[None, 116.740519341962, None, None, 84.5568377499623, 86.0597218050202, 104.186574287983, None, None, 112.777800006979, None, 99.0115075649936, 85.4184076069986, None, None, None, 112.119543066001]"
C/C=C/C(=O)O[C@H](C)CC,"[104.099350536989, None, 105.617922317007, None, 100.754100058017, None, None, None, 90.9298191539948, 85.3619317970342, None, None, 108.121055718037, 111.901797443015, None, 101.675910779044, None, None, 98.2208462250637, None, 100.319236321045, None, None]"
C#COCC(C)C,"[None, 115.253323012007, 55.3902194299786, 88.6105458900006, 88.689612024015, None, 123.609860365025, 97.4640703710125, None, 95.355640131021, None, None, None, None, None, None]"
O=C1C=C[C@H](CO)O1,"[None, None, None, None, None, 97.5914546980119, None, None, 117.67048768004, 114.713037763016, None, 94.8115898280392, None, 104.377337024036]"
CCN(CC)C(=O)C1CC1,"[82.2356819590085, 89.3955596490161, None, None, 91.514030033018, None, 95.4434913910132, None, None, None, 100.457915810051, None, None, 91.3025595000525, None, None, None, None, None, None, 105.057556780067, None, None, None, None]"
O=C1CC[C@H](CO)O1,"[None, None, None, None, None, 97.9805102779928, None, None, 94.0974845860229, None, 97.6454204720184, None, None, 94.9195213760163, None, 105.109640027007]"
COC1(OC(C)=O)CC1,"[70.8545512259933, None, 99.4570389549745, None, 94.1345076170008, None, None, None, None, 96.4581734440196, None, None, 97.2049091539891, None, None, None, None, None, None]"
CC[C@@H]1CCC1=O,"[None, None, None, None, None, None, None, 100.119688459014, None, None, 97.0976051150104, None, None, 99.8994328000347, None, 92.0988684210395, None]"
O=C[C@H](O)[C@H](O)C(=O)O,"[None, None, None, None, None, None, None, 112.623432792941, 92.0028595439966, None, 116.040846807016, None, 108.548389346957, None]"
CCC[C@@H]1CC[C@H](O)CN1,"[87.8161194960088, 89.9634552940091, None, None, None, None, None, None, None, None, 100.16988917903, None, None, 96.5598299020127, None, 98.2239837700201, None, None, 97.787237506017, None, 98.8276474280298, None, None, 104.271288003019, 92.1867196810317, None, 95.6380191810215]"
Cc1cc(=O)cc[nH]1,"[105.164233310012, None, None, None, None, None, None, None, 91.4412389889877, None, None, 114.509724846994, 114.795241441987, 110.8595049939, 92.249470581016]"
CCC(CC)=C(C#N)C#N,"[73.6846168160533, 102.666119981005, None, None, None, None, None, None, None, 100.788613053037, None, None, 80.6198462840218, None, None, None, None, None, None]"
N#Cc1ccc(CN)cc1,"[None, None, None, None, None, 94.5957267320134, 74.8944541680307, None, None, None, 112.797252786002, 110.716432942012, 75.578438978016, None, 99.8868826200307, None, None, None]"
N#Cc1cccc(CN)c1,"[None, None, None, None, None, None, 94.706795825054, 75.9405116710293, None, None, 113.220821361038, 111.622555938043, 110.41648364002, 77.5193243150381, None, 99.9672037720419, None, 111.896777371028]"
C=C(C)CCCC(C)=O,"[None, 98.6306096019922, 97.8230055189981, 77.315383890018, 84.1263665760147, 85.2420775779801, 85.5815599469791, None, 110.593441178001, None, 88.1279914690062, None, None, 87.37372565102, None, 97.2588749279955, None, 90.8457329479931, None, 95.0475332120142, None, None]"
CCCCOC(=O)O,"[89.1389084680221, 88.8025636439795, 89.4878034719973, 93.5264513959309, 104.799650581005, None, 112.671123476999, 100.404577545008, None, None, 96.8459740060036, None, 98.2246112790185, None, 95.2602587630121, None, 110.861387520967]"
CC1(C)C=CC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.681421255013, 113.901668626031, 119.361624435015]"
CC(=O)CCCC#N,"[86.9796499990162, None, 85.5734023299997, 86.3678287240628, 84.5662503850456, None, None, 95.0757711170499, None, None, 91.6872225170444, None, 98.8966734180339, None, 91.935088572025, None]"
C=C(C)C=C=C(C)C,"[None, 101.032714054027, None, None, None, None, None, 111.104861012994, None, 90.3424707300153, None, None, None, 90.1128024360244, None, None, None, None, None]"
CC(=O)[C@H](C)CCC#N,"[85.9204148070153, None, None, None, None, 84.2273955250094, None, None, 94.6427899070373, None, None, None, 100.006109330051, None, None, 99.3735802580426, None, 92.4885515100188, None]"
CC[C@H](CCC#N)C(C)=O,"[88.8464892740469, None, None, 83.7680589370276, None, None, None, 85.6091703430163, None, 99.7952663060123, None, None, None, None, None, 99.0089975290356, None, 92.2312728200263, None, 94.0504214110348, None, None]"
C[C@@H]1CCC(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.265648709994, None, None, None, 95.0619659190134, None, 89.9816530549988, None, None, 100.620440640998, None, None]"
C[C@H](O)CCCC#N,"[None, None, None, 91.3860181970201, 82.8600534140016, None, None, 100.952392902016, None, None, None, 104.788355418997, 98.6701426689994, None, 98.3331703359941, None, 92.3366943320098, None]"
C#CCC#CC,"[None, 110.418993675996, 110.552025583999, None, None, None, None, None, 90.7152110760016, None, None]"
OCCCc1cnoc1,"[95.8745900740306, 87.3825107770335, 80.3638226120261, 110.474841977015, None, None, None, None, None, 105.247064498016, 93.296783102047, None, 99.1558346350216, None, 90.3506283470304, None, 115.066325330016, 117.120789796036]"
CN1C[C@H](N)CCC1=O,"[94.1759232109676, None, None, None, None, None, None, None, None, 92.612170782992, None, None, 89.6158153079951, None, None, 99.5794032100223, None, 97.7376642949995, None, 92.2639032880152, None]"
CN(C)N=C1CCCCC1,"[67.5632665209919, None, 54.394362646996, None, None, None, None, None, None, None, 93.9782578760386, None, None, None, None, None, 84.6528466270053, None, 97.3768466200187, None, 97.8079453030004, None, None, None, None, None]"
CCC/C=N/N(C)C,"[89.5562019529672, 71.3521658629854, 91.648316959, None, 58.106078382006, None, None, 100.36755451403, None, None, 97.2971529770059, None, 81.9005921530341, None, 98.3846260740069, 90.6932482610214, None, None, None, None, None]"
O=C(O)N1CCNCC1,"[None, 109.682298110019, 100.269663109992, None, None, None, None, None, None, 109.002078354024, 92.7960309200272, None, 91.2040405870159, None, 103.796263690041, None, None, None, None]"
CCC1=NCCO1,"[82.7916549329246, 106.714808048985, None, None, None, None, None, 101.199631447998, None, None, 89.6195803620213, None, 86.1758109700125, None, 93.8935441610028, None]"
CC1=NCCCO1,"[101.247322131985, None, None, None, None, None, None, 94.6616151770254, None, None, 85.8997070100319, None, 99.0027224390158, None, 94.5097579990165, None]"
CCC1=NCCCO1,"[83.134274846987, 98.88977081898, None, None, None, None, None, None, 100.836303737024, None, None, 90.2314016370104, None, 85.8319360380246, None, 99.0002124030221, None, 94.4099840680187, None]"
O=C1CCC1=C1CCC1,"[None, None, None, None, None, None, None, None, None, None, 93.7441970190232, None, 87.2808543190405, None, 82.4013443350183, None, 99.3748352760394, None, None, None]"
CC(=O)O[C@@H]1CC=CCC1,"[94.1821983009874, None, 101.20088646603, None, None, None, None, None, None, None, 97.3203708100186, None, None, None, 84.4846742150375, None, 108.108505538033, 108.114780628017, 83.9669792900248, None, 98.2653993640225, None]"
C#CCCN,"[None, 124.931394319006, 71.6759605070239, 88.0244524840179, 131.582989719013, 88.4906916710178, None, None, None, 98.3532506240148, None]"
c1nc2c([nH]1)CCC2,"[None, None, None, None, None, None, None, None, None, 114.893760355023, 89.2493500520286, 85.0983780170219, None, 95.5143999080482, None, 88.7128298570277, None]"
CCCCC1=NCCN1,"[89.7419446170333, 87.6033939449752, None, 103.658211709997, None, None, None, None, None, 98.8483552250132, None, None, 97.7451944030162, None, 96.6489361800017, None, 90.446637224002, None, 84.4821641790082, None, 89.9007043939892, None, 89.9345898800107]"
CN(N=O)c1nnnn1C,"[74.9101418929911, None, None, 92.1823271179715, None, None, None, None, None, None, None, None, None, 96.4374656470006, None, None]"
CO[C@]1(O)CC1(C)C,"[None, None, None, None, None, 96.5579473750174, None, None, 96.1538315790033, None, None, None, 108.480618374985, None, None, None, None, None, None, None]"
Cc1cncn1C,"[None, None, None, None, None, None, None, 87.510522613067, None, None, 115.33364416409, 115.050637605091, 93.4442477170671, None, None]"
OCNc1ccccn1,"[None, 83.2578941200316, None, None, None, None, None, None, None, None, None, None, None, 110.296001912039, 110.25333130004, 113.414721642012, 105.892771259027]"
CO[C@@H]1C=CC(=O)O1,"[86.4958405600249, None, None, None, None, None, None, None, 97.3297834450305, None, None, None, 115.666223934035, 117.61777692403]"
O=C1C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, 92.0467851740283, None, None, 97.7979051590258, None, 96.6539562520247, None, None]"
O[C@@H]1CCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 106.466314485041, None, 97.8016702130163, None, 87.6994028220181, None, 110.365655411041, 112.386234391041, 107.203010051036]"
CC[C@H](C)[C@H](N)C(N)=O,"[88.7096923120356, None, None, None, None, None, 102.810447051033, None, 99.6019935340366, None, None, 98.4028238350323, None, None, 98.9104786160347, None, None, None, 98.5132654190388, None, 114.927018332046, None]"
O=C1CCCC12CCC2,"[None, None, None, None, None, None, None, None, None, None, 90.0701318240252, None, 97.1829463390089, None, 96.316356410021, None, None, None, 98.7906243970163, None, None, None]"
C1COC2=C(C1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 98.4316892490307, None, 94.4827751120133, None, 83.4361066760097, None, 84.4934593410153, None, 95.3606602030083, None, 85.3067110050309, None]"
NC(=O)C[C@@H]1CC=CCC1,"[101.192728849015, None, 87.6586147370141, None, None, None, None, None, None, None, 112.326621036013, None, 93.038249394022, None, None, 83.5239579360019, None, 107.826753996995, 108.055794782023, 83.2905245880205, None, 97.3931618540132, None]"
O=C(O)C[C@@H]1CC=CCC1,"[None, 111.476346341019, 95.4616891520029, None, None, None, None, None, None, None, 111.726722432029, 92.6190733820459, None, None, 84.5110295930423, None, 108.604865157028, 108.159333767047, 84.1018937250409, None, 97.4860331860284, None]"
C/C(CN)=N/NC(N)=O,"[96.6859592109796, None, 73.4172979820149, None, None, 86.3916740660026, 104.788982928032, None, 84.0780483830297, None, None, 78.6463304790106, None, 101.028949000001, None, 95.5037322550038, 113.050766422004, None]"
OC1C[C@@H]2CCC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 103.915490400025, None, 97.0580720480388, None, None, 96.8058134300337, None, 93.9462549170124, None, 96.8346788440321, None, None, 98.0576938850119, None]"
CCO[C@H](C)OC,"[86.8761110139922, 83.7699414639872, None, None, None, 82.5626141479678, 101.361528770017, None, None, 93.2239920580168, None, None, 102.229373717002, None, None, 94.7908820310201, None, None]"
CC(C)CN(C)CC(C)C,"[87.5098951039972, None, 78.2390771380044, 78.3426161230284, 77.2425928460234, None, None, None, None, None, None, None, 93.953785025029, None, None, None, 92.2030349150262, None, 90.9831574190385, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C1=NCCO1,"[None, 102.299654725003, 114.792731405993, None, None, None, None, None, 108.968192868003, None, 87.520562757006, None, None, 79.8693455199904, None, None, None]"
C=C(C)C(C)(C)O,"[None, 99.0943387529985, 90.8978161950043, 71.3703636240108, None, 84.3667025230143, 108.851476194012, None, 88.0275900290813, None, None, None, None, None, None, None, None, 104.576884886032]"
C=C(C)[C@H](C)O,"[None, 99.6013660250025, None, None, None, 109.464552487034, None, 87.4295739520217, None, None, None, 100.205029683048, None, None, 103.714060011035]"
C#CCOC(=O)C=C,"[None, 119.85170896399, 80.7516231739744, None, None, 105.093324793012, None, 132.022873528008, 85.8827642670033, None, 112.184176493016, 111.275543461027, None]"
CC(=O)C(C)(C)C=C(C)C,"[84.3729776130342, None, 67.9052589260202, 68.4160512520147, None, 85.3826395939819, None, 96.050292594015, None, 93.9512749890354, None, None, None, None, None, None, None, None, 105.897791331014, 87.5456631170139, None, None, None, None, None]"
CCNCCC(=O)O,"[82.8280504551181, 83.613691723025, 82.792282442137, 77.837471378091, 94.8090797921168, None, None, 100.3537493161, None, None, 90.6844631351149, None, 93.090960150103, 90.6436750501109, None, 92.8368190051382, None, 112.397529553119]"
CN(CCC(=O)O)N=O,"[73.7461126980408, 68.8854279840424, 75.3726160260006, 93.4122447580409, None, 112.950364982007, 45.350075430002, None, 89.8059505350144, None, None, 86.4519149300645, None, 91.3841356700249, None, 112.370546666045]"
CCN(CCC(=O)O)N=O,"[80.2395758300188, 73.3495270100076, 68.4806846790299, 75.2615469330313, 95.3801129820306, None, 112.836785853045, 44.7922199289836, None, 101.241047042, None, None, 86.1124325610298, None, 86.275584901046, None, 92.1842096450381, None, 112.450240309022]"
C#CCN1C(=O)CCC1=O,"[None, 115.829376274015, 98.5151479459984, None, None, None, None, None, None, None, 131.913059453036, 85.6945115670149, None, 93.7743174510185, None, None, None]"
N#C/C=C/CO,"[None, None, None, 100.869561713975, 78.854663466984, 107.233757991994, 110.608501393999, 75.1554979120137, None, 105.375703842941]"
C/C=C/C(=O)NCCO,"[103.014387476018, None, 103.151811946992, None, 98.0288284710134, None, 81.9382426930104, None, 85.6581160450355, None, None, 108.367039246022, 109.763874280027, 107.059937999005, None, None, 91.1896078800167, None, 104.04099220003]"
C=C=CCCCCC=C,"[None, None, None, 76.1111941190264, 88.4982217789988, 74.1627786740232, 99.2480784580384, None, None, None, None, 86.0528192060377, None, 97.5324688520182, None, 97.3291559360321, None, 84.034750262032, None, 105.611019718025, 109.563698909033, None]"
C[C@H](CCCN)C(=O)O,"[None, None, 91.2015305510936, 83.319390002126, 88.4655913111169, None, None, 112.284577933083, 100.964315573128, None, None, None, 94.9709771141004, None, 96.6043830411142, None, 92.399445232101, None, 98.4260416681163, None, 112.021024153107]"
C[C@H](C#N)CCCN,"[None, None, None, None, 91.9877993279989, 82.962337380993, 87.5977463639894, 101.952014738989, None, None, None, 98.7787017260107, None, 98.7893693790194, None, 89.4790183460194, None, 99.7783235630194, None]"
Cc1cc(N)cc(C)c1O,"[103.304296633999, None, None, 104.366041862029, None, None, None, None, 112.531188969996, None, 89.8988218670296, None, None, 111.864774412037, 88.1687795540102, None, None, None, None, None, 75.6575051119947]"
C#CCCC[C@H](C)O,"[None, 125.15604254101, 77.6341584619979, 90.3920439409971, None, None, None, 131.422347415026, 88.5308522470235, None, 96.4933139480379, None, 97.7495869660407, None, None, 100.781710454019, None, None, 104.372316952013]"
C=CC[C@@H]1CCOC1=O,"[None, 100.458543318979, None, None, None, None, None, None, None, 109.687318182006, None, 106.072866342, 85.8143657860333, None, None, 97.7081713720026, None, 95.7710510890066, None]"
CCc1nccc(N)n1,"[81.5774250180296, 99.2543535479869, None, None, None, None, 109.299517620022, None, None, 100.842578827008, None, None, None, None, 105.317345506017, 113.890373464024, 102.040493508015, None]"
O=C1CCC=C1O,"[None, None, None, None, None, 120.078239712989, None, 90.9925700540147, None, 79.7482362830108, None, 113.894138518015, 92.6642540300032]"
c1nc2c([nH]1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.99165175899, 89.4281901170051, 85.2138396730157, None, 97.6535780889978, None, 96.172029339993, None, 97.3843767279997, None, 87.8010592800112, None]"
CC=C1CCCCCC1,"[100.218207372015, None, None, None, None, None, None, None, None, 84.8323142010159, None, None, None, 83.4122613340342, None, 95.4522765170267, None, 95.7195953510295, None, None, None, None, None, None, None]"
C=C1CN=NC1,"[None, None, None, None, None, None, 109.256847008023, None, 76.9369959630103, None, None, None]"
COC[C@H](C)C(=O)O,"[86.4349721870716, 85.8200133671261, None, None, None, None, 110.578380962111, 94.9747421681266, None, None, 93.9556675521313, None, None, 100.899054637115, None, None, 111.414222950105]"
CCOC(=O)[C@H](C)COC,"[90.1899860429722, 94.0027307269768, 100.572122448013, None, None, None, None, 86.4381097319923, 84.7814859720015, 101.496443204998, None, None, 96.1475564890191, None, None, None, None, None, 94.5580761920015, None, 95.4955746380244, None, None]"
C/C=C/[C@H](C)OC(C)=O,"[102.073751485003, None, None, None, None, 101.297522851965, 94.0479113750054, None, 87.2112008200023, None, None, 106.508985097005, 108.527681550009, None, 101.576764357009, None, None, 97.3103306660083, None, None]"
CC(C)C(=O)OC=O,"[None, None, 91.4349638990036, None, 95.7478332559939, 95.0833012250309, None, None, None, None, 85.6769413150236, None, None, None, 96.5002165470205]"
C=C(CC)OC(C)=O,"[None, 101.443732448988, 78.4367424730404, 102.515517820993, None, 95.1824476469946, None, 111.946978091008, None, 85.2176047270062, None, 100.118433441017, None, None, 97.203654136028, None, None]"
C=C[C@H](CC)OC(C)=O,"[None, None, None, 91.1406621779976, None, 101.020791383021, 94.3478606770329, None, 109.749441573028, None, 107.127708971012, None, 97.8117103570266, None, 100.420892779038, None, None, 97.3172332650266, None, None]"
CCc1ccc(CC)o1,"[74.8455084659046, 109.840430377941, None, None, None, None, None, None, None, 100.917879907032, None, None, 83.4298315860255, None, 118.008087522043, None, None, None, None, None, None]"
CC(C)=Cc1ccco1,"[99.1200666220049, None, None, 124.036566485018, None, None, None, None, None, 81.4726310150445, None, None, None, None, None, 102.114539570042, 118.309291842032, 118.284818991022, 117.733866089022]"
Cc1ccc(C(C)C)o1,"[111.92438776703, None, None, None, 107.951628288001, 73.6199833889312, None, None, None, 86.1419254840267, None, None, 118.001812432024, 118.018127666018, 81.2906534050046, None, None, None, None, None, None]"
C=Cc1ccc(C)o1,"[None, 124.847935622003, None, None, None, 112.339171215981, None, None, 111.549137385014, None, None, 118.171867371022, 118.305526788006, 84.4765165980224, None, None]"
CC(=O)C=C=NC(C)(C)C,"[None, None, None, None, None, 58.0012843790209, 79.3146275639998, None, None, 95.8187417729576, None, None, 103.545260089997, 101.843455682013, None, None, None, None, None, None, None, None]"
CC(C)=C1C=CCC1,"[98.7648965280099, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.799513476024, 112.538719078048, 77.9705032860405, None, None, None]"
O=C1CCC2=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, 92.2268802570374, None, 83.3099773670071, None, 87.7012853490134, None, 95.3819955090258, None, 81.8039557670284, None]"
CN1CCc2nc[nH]c2C1,"[81.341481634019, None, None, None, None, None, None, None, None, None, None, 91.6081563829944, None, None, 91.5679958069887, None, 89.7701825219977, None, 115.190572111987, 91.4186486650091, 79.845500178015, None]"
C[C@]1(N)C=CC=C[C@@H]1CO,"[None, None, None, None, None, None, None, None, 95.0387480860007, None, None, None, None, 97.9886678950078, None, 109.40933169503, 109.244296828019, 110.314199673029, 109.021531133011, None, 90.9643321490147, None, 102.482887353004]"
CC(C)(CO)C(C)(C)CO,"[81.2216274150005, None, 79.9000934609841, 96.7104320619891, 79.6679151309996, None, None, None, None, None, None, None, None, None, None, 90.7559991610056, None, 101.877968676997, None, None, None, None, None, None, None, None, None]"
C=C(CC)[C@H](C)OC(C)=O,"[None, 97.8983065989863, 77.104540866051, None, None, None, 101.263637365979, 94.2782071779947, None, 111.423635585045, None, 85.895314447043, None, 99.9101004530434, None, None, None, 101.18708126803, None, None, 97.2758176710241, None, None]"
O=C1CCCCCC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, 90.5966118750157, None, 95.1435420890215, None, 94.7312686759923, None, None, None, None, None]"
CCCn1ccc(C)c1,"[90.7930221919835, 82.1591258609878, 81.2015471270512, None, None, None, 108.237772392028, None, None, 100.880229367055, None, None, 97.5487840860483, None, 91.9859168010394, None, 117.352968126021, 117.207386038032, 89.6402881590403, None, None, 117.769006593041]"
Cc1ccn(C)c1,"[108.430417655005, None, None, None, 80.0808160530272, None, None, 89.6572309019619, None, None, 117.360498233966, None, 92.1816996090087, None, None, None]"
CCC(C)(CC)CCO,"[None, 81.232922576972, 82.6134423770178, None, None, 83.7548812479896, 84.2920289520245, 93.3520038939433, None, None, None, None, None, 99.0071150020047, None, None, None, None, None, None, None, 96.2366627670082, None, 91.6865950080103, None, 103.153066965024]"
CC(=O)[C@H](C)N(C)C,"[83.3501379430127, None, None, None, None, 79.2612892989918, None, 94.3265253710154, None, None, None, 100.307941159002, None, None, 90.855145583005, None, None, None, None, None]"
CC(=O)NC(=O)C1CC1,"[90.2803473389938, None, None, 103.715942537958, None, 99.10563391497, None, None, None, 96.5491622490039, None, None, 114.466426725996, 107.930920491018, None, None, None, None]"
OCC/N=C/c1ccco1,"[97.8637936040021, 70.203196883997, 80.4554389259375, None, 113.286082297016, None, None, None, None, None, 104.456403158015, 93.8201256080098, None, 77.6843591820138, None, 101.148175710021, 119.04849744402, 118.49754454202, 117.932786442019]"
Cc1ccc2ocnc2c1,"[102.929046251983, None, None, None, None, None, None, None, None, None, None, 90.2081838039976, None, None, 111.423008076011, 113.35887334101, 116.239139651015, 113.305535076002]"
Cc1ccc2oncc2c1,"[103.426033380013, None, None, None, None, None, None, None, None, None, None, 90.2169689300111, None, None, 111.100468450005, 113.784951952005, 115.079503019018, 112.191079091998]"
Cc1ccc2cnoc2c1,"[103.249703350958, None, None, None, None, None, None, None, None, None, None, 89.6220903980149, None, None, 111.876069574009, 112.025416715989, 115.02239970002, 113.992657431015]"
Cc1ccccc1NC#N,"[104.336548938997, None, None, None, None, None, 96.4813912769967, None, None, None, 90.7315263100318, None, None, 111.158826787036, 112.087540107046, 111.596828069036, 113.973204652029, 83.6124367050282]"
Cc1ccc(NC#N)cc1,"[103.682057052008, None, None, None, 96.1613616869486, None, None, None, None, None, 89.2757054299977, None, None, None, 111.990903721004, 83.3200175110174, None, None]"
CC(C)(C)C/C=N/O,"[86.6947609130221, None, None, 71.3226729399885, 100.350611771001, None, 62.6912866449864, 101.189591304023, None, None, None, None, None, None, None, None, None, None, 103.375832659997, 82.2369369770054]"
C=CCC(C)(C)/C=N/O,"[None, 99.5706180840088, 56.1225224329845, 71.1996811760137, None, 96.2510954740074, None, 61.4714091489987, 109.505340572038, None, 104.756979969005, 84.9007126820215, None, None, None, None, None, None, None, 103.447996195029, 81.9087497700135]"
C=CCN(CC=C)C(C)C,"[None, 90.5570788079728, 64.7664589079549, None, None, None, 77.8098609819823, 81.2241374509942, None, 109.565581435992, None, 107.004717207002, 77.236945265002, None, None, None, None, None, None, 94.3026800290043, None, None, None, None, None, None]"
C#CCN(CC#C)CCC,"[None, 116.502693430992, 69.3660998780059, None, None, None, 83.5396456609979, 81.2297850319799, 88.5703853140306, 131.573577084037, 80.459203980035, None, None, None, None, 93.2534849810137, None, 96.3596545310187, None, 100.60161537101, None, None]"
C=C[C@H](CC)C(=O)O,"[None, None, None, 90.8714608169638, None, None, 110.972456614007, 109.677278037996, None, 107.532452276025, None, 98.0576938850119, None, 100.298528524026, None, None, None]"
CCN(N=O)C(=O)OC,"[84.8643171599708, 74.2788678389798, None, None, 77.7082045239893, None, None, 93.4216573929814, 101.498953241027, None, None, None, None, 98.9763670610467, None, None]"
O=NC1CCNCC1,"[None, 38.9068130180043, None, None, None, None, None, None, 63.4549650980202, None, None, None, None, 94.0108883440276, None, None, None, None]"
CC(C)C1=CC(=O)OC1,"[None, None, 105.383861460028, None, None, None, None, None, None, None, None, None, 81.169544168025, None, None, None, None, 80.2289081770457, None]"
CC1=CC(=O)O[C@@H]1C,"[109.259357044017, None, None, None, None, None, None, None, 88.4404909510376, None, None, 117.495412669018, None, 101.763134530002, None, None]"
CC(C)=C=NC(C)(C)C#N,"[None, None, None, None, 38.3809604760478, 75.3004524910044, None, None, None, 88.9600684030456, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CNC(C)C,"[None, 102.434569160019, None, 86.0339939360139, 80.1416844259806, 84.6108035240044, 82.3323183450142, None, 98.32689524601, None, None, 78.2001715800313, None, 97.7853549790218, 89.9923207080433, None, None, None, None, None, None]"
C=CCNCC(=O)OC,"[None, 92.4232905740052, 71.6960407949732, 81.2122147799886, 86.6784456790276, None, 100.706409373995, None, 109.820350090027, None, 107.51613704203, 77.3963325510276, None, 98.0413786510174, 79.2493666280219, None, 98.3821160380132, None, None]"
O=NN1CC=CC1,"[None, 44.2877026929733, None, None, None, None, None, 77.3310716150141, None, 114.674759714005, None, None, None]"
C[C@@H]1CC(C)(C)NC(=O)N1,"[None, None, None, 81.2272749960219, None, None, None, None, None, None, 101.165118453014, None, None, None, 99.8699398770022, None, None, None, None, None, None, None, 107.425775746009, 107.691839562015]"
CC12CC(C1)C2,"[97.1967515369919, None, None, None, None, None, None, None, None, None, 105.036221473996, None, 104.609515354003, None, None, None, None]"
CC1=NCC2=NNNC2=N1,"[99.4250359960197, None, None, None, None, None, None, None, None, None, None, 92.8713320000154, None, None, None, None, 63.6162349110054, 64.3108873739993]"
C=C1CC(CO)C1,"[None, None, None, 86.9765124539884, None, None, None, 109.420626857002, None, None, None, 97.7420568580241, 93.2202270040263, None, 103.559692796996, None, None]"
CC1=C(C)N(C)CO1,"[102.501085113958, None, 94.1501953419969, None, None, None, None, None, 81.1005181779853, None, None, None, None, None, None, None, None, None, None]"
C1CC2=C(C1)CC2,"[None, None, None, None, None, None, None, None, 95.4667092240259, None, 85.031234554013, None, None, None, 91.8767302350297, None, None, None]"
C1CCC2=C(C1)CC2,"[None, None, None, None, None, None, None, None, None, 97.4515201910442, None, None, None, 84.7275201980308, None, None, None, 91.4952047630298, None, None, None]"
C=C=CC=C,"[None, None, None, None, None, None, None, 108.095955357993, 110.415856130986, None]"
CC(=O)C#CC(C)(C)C,"[83.7373109959983, None, 115.184297022003, None, 121.855972710031, 73.1217412430477, None, None, 94.7036582800263, None, None, 101.631985149048, None, None, None, None, None, None, None, None]"
CCc1cccc(OC)c1,"[78.7335542300401, 100.511254075024, None, None, None, None, 101.736779152033, 68.9130383800084, None, None, 100.120315968048, None, None, 87.100131727033, None, 111.680914275002, 110.535082841042, 113.503200411003, 96.5215518530023, None, None, 113.096574579066]"
Cn1cnnc1,"[90.5144081960092, None, None, None, None, None, 94.7394262930073, None, None, None, None]"
C/C=C(/C)CCC,"[100.733392260998, None, 97.3115856839695, 96.387892435983, None, 89.2499775609913, 85.035627117002, None, None, 106.360892973022, 86.8892887029946, None, None, 85.0343720990051, None, 96.6169332210112, None, 100.098353152996, None, None]"
CN(C)N1C(=O)CCC1=O,"[73.9500531229539, None, 85.2646679019944, None, None, None, None, None, None, None, 94.4570472430426, None, None, None, None, None, 93.5440216479935, None, None, None]"
CCC(C)=C(C)C,"[73.7404651170194, 93.6174402009865, None, None, 95.9988368560022, None, 99.8059339590211, None, None, 84.0378878070241, None, 85.1542263180235, None, None, 85.0073892120019, None, None, None, None, None]"
C[C@H](O)[C@H](C)C(C)(C)C,"[None, None, None, None, None, 80.3638226119904, None, None, 98.5239330720119, None, None, None, 102.992424661002, None, 98.8916533460109, None, None, 98.7084207180098, None, None, None, None, None, None, None, None]"
CCN(O)C(C)=O,"[82.0888448528799, 71.9545745029626, None, 77.1735668559837, 90.3211354240692, None, 102.195488231016, None, None, None, None, 72.6040463179993, 98.6243345120081, None, None]"
C=C(C#N)C(=O)OC(C)C,"[None, None, None, 97.0279516160079, None, 102.307812342018, 98.4323167580292, 88.9261829169884, None, 112.991153067011, None, 97.1741612130311, None, None, None, None, None, None]"
c1cnc2c(c1)CCN2,"[None, None, None, None, None, None, None, None, None, None, 113.119792412008, 106.665862347001, 110.333024943017, 83.0313633709971, None, None, None, 91.5052449070045]"
CCN(C)N=O,"[80.0814435620256, 69.0523453779777, 69.0441877609983, 45.4711846670172, None, 99.2198405530384, None, None, 88.5314797560219, None, 89.5367491740164, None, None]"
C#C[C@H](C)N(CC)CC,"[None, None, None, None, 79.2656818619807, 81.7292821960029, None, None, 130.848176680013, None, 100.353749315993, None, None, 93.271055233005, None, 99.283218962021, None, None, None, None, None, None, None]"
CC(C)=C(N(C)C)N(C)C,"[None, None, None, 83.4618345449804, 64.7928142859597, None, None, None, None, 82.2262693239966, None, None, None, None, None, 88.7944060270001, None, None, None, None, None, None, None, None, None, None, None]"
O=CON=O,"[None, 65.671954395023, 37.885855874978, None, None]"
C#C[C@H](C)N(C)C,"[None, None, None, None, 82.4044818800104, None, 130.797348450999, None, 100.715194500008, None, None, 92.678059228004, None, None, None, None, None]"
CCCC(CCC)=NC,"[89.4212875180225, 77.9228126019825, 84.5995083619973, None, None, None, None, 73.0338899830198, 100.225109970997, None, None, 96.9570430990085, None, 86.6815832240197, None, None, None, None, None, None, None, None, 85.852643835008, None, None]"
C/C=C/c1ccco1,"[103.581655612119, None, 125.512467653073, None, None, None, None, None, 81.1777017851114, None, None, 108.573489707107, 103.881604914111, 118.394005557103, 118.303644261118, 117.750808832122]"
C=C(C)c1ccc(C)o1,"[None, None, 122.049245482006, None, None, None, 112.26512515399, None, None, 112.486635831037, None, 90.2954075550271, None, None, 117.705628184022, 118.255953577024, 84.9860539060201, None, None]"
CCCC/C=N/CCCC,"[89.4896859989925, 88.2785936290183, 78.1110653020066, None, None, 75.842620266991, 77.4258254740245, 88.9782661639996, 88.6431763579895, 100.047524924018, None, None, 97.0122638910475, None, 97.4759930420181, None, 86.8867786670367, None, 95.4070958690338, 85.0833178010242, None, 98.5992341520358, None, 97.3260183910401, None, 100.02054203705, None, None]"
CCCC/C=N/CC,"[89.2882556100017, 88.1706620809698, None, 89.3208860779907, None, 75.0896094670017, 78.281120241041, 100.055682541033, None, None, 97.1609835240287, None, 97.310330666044, None, 86.8020649520365, None, 95.4183910310409, 84.0184350280376, None, 100.976865753025, None, None]"
CCc1cc(C)oc1C,"[None, 107.423893218978, None, None, 111.674011675984, None, None, 111.839046542924, None, 100.143533801025, None, None, None, None, 117.656054973005, 85.91853228002, None, None, 85.0538248780273, None, None]"
C=C(C)C(=O)C=C(C)C,"[None, 97.6297327470223, 89.1878541700055, None, 95.3117145010249, None, 99.7105525909765, None, 108.122938244996, None, 89.1357709229943, None, None, 105.092069775015, 85.1090456699949, None, None, None, None, None]"
CC(C)c1ccco1,"[74.3058507260187, None, 108.227104738983, None, None, None, None, None, None, None, None, 81.8667066670127, None, None, None, 118.222695600037, 118.104723908013, 117.707510711018]"
Cc1oc(C)c(C)c1C,"[None, None, None, None, None, 109.862393192992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN=C1CCCC1,"[74.0379043830175, None, None, None, None, None, None, 86.0609768230171, None, None, 87.2375561980071, None, 96.8039309030384, None, None, None, None, None]"
CCC(=O)NCCCO,"[86.60063456301, 91.4506516239996, None, 101.328270792994, 101.608767315999, 88.1581119010371, 92.188602208027, 100.123453513004, 100.75535507605, None, None, 91.7248730570207, None, 110.555163129027, 94.3886487620369, None, None, None, None, None, 106.87670537104]"
CCC(=O)NCC=O,"[86.645815211003, 90.0701318239895, None, 100.931685104997, 91.337072495001, 78.8609385570395, None, 100.479251116033, None, None, 91.8767302350297, None, 110.328004871029, 77.2043147970131, None, None]"
CC(=O)NCCCO,"[93.0997452759738, None, 101.070992102966, 102.072496467006, 88.2616508859897, 92.272688413993, 100.219462389976, 97.419517232018, None, None, None, 94.4168866670013, None, 99.3553824970172, None, 96.2435653659907, None, 107.024797494987]"
CCC(=O)NC[C@H](C)O,"[86.7186062550332, 89.3277886770089, None, 98.3789784930212, 100.217579863016, None, None, None, None, None, None, 91.7568760160112, None, 106.76751880503, 93.015031561045, None, None, 100.818733485032, None, None, 104.880599242014]"
CCCCN(CC)C(C)=O,"[88.6475689208714, 87.9353462059575, 79.8806406819976, None, 90.3217629329606, 81.28626084198, 92.1459315959564, 85.9586928560256, None, 100.192479503008, None, None, 96.1224561289041, None, 97.4665804069705, None, 90.9530369870076, None, 90.634262414992, None, 100.543257034014, None, None, 97.5362339060087, None, None]"
CCC(=O)NC(C)C,"[86.6326375220006, 87.4477717130114, None, 98.963816881007, 96.4719786420204, None, None, 99.8272692650386, None, None, 91.9790142020211, None, 107.198617488047, None, None, None, None, None, None, None]"
CCCCC(=O)NC(C)=O,"[89.4156399370368, 88.1198338519911, 85.2301549070102, 87.8989506840137, None, 103.791871127016, None, 89.1608712830379, None, 99.4664515900221, None, None, 97.1496883620215, None, 98.2635168370273, None, 91.7650336330263, None, 113.820719965022, 97.5224287080435, None, None]"
C=CCC(OCC)OCC,"[None, None, 74.1000277739676, 88.9494007500011, None, None, None, None, None, 109.585034215015, None, 106.840937358023, 85.6995316390379, None, 95.3324222980083, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C(O)O,"[102.511752767002, None, 99.1363818559994, 86.8698359240081, None, 87.1459398840244, None, None, 107.374320008032, 109.982874921009, 80.314876910007, None, None]"
C#Cc1cccc(CO)c1,"[None, 138.501903952987, None, None, None, None, 98.8634154410108, 84.4043530629906, None, None, 129.80400170401, 112.659828314992, 111.130588882001, 111.384730027001, 82.6090498139933, None, 102.902063365016, 112.382469337014]"
C#Cc1ccccc1CO,"[None, 138.998891080981, None, None, None, None, None, 100.446620648009, 83.5660010388957, None, 128.299235121993, 112.283950424014, 111.527802078996, 110.983124267016, 110.931041020005, 81.2893983870078, None, None]"
N#C[C@@H]1CCNC1,"[None, None, None, None, None, None, None, None, 97.2595024370296, None, 90.1830834440253, None, 91.4977147990235, 90.4152617740098, None]"
ONc1cccc(O)c1,"[54.6541513730178, 85.91853228002, None, None, None, None, 112.93530476601, None, None, 68.75302358502, 81.4174102230413, 112.956012563029, 110.887115390045, 112.877573938049, 107.442718489037, 113.419114205037]"
CN1CC[C@H](C#N)C1,"[78.9374946549889, None, None, None, None, None, None, None, 91.9972119630108, None, None, 89.8931742860082, None, 97.4414800470339, None, None, 89.9923207080076, None]"
C[C@@H]1CC(C)(C)CC(=O)O1,"[None, None, None, 85.2652954109928, None, None, None, None, None, None, 101.922521816028, None, None, None, 96.9062148700299, None, None, None, None, None, None, None, 91.5836835320205, None]"
C[C@@H]1CCCOC1=O,"[None, None, None, None, None, None, None, None, 101.153195782008, None, None, None, 95.4610616430045, None, 96.0333498510221, None, 94.0661091360308, None]"
C=C(C)C#CCO,"[None, None, 134.037177418023, None, 117.758338939996, None, 111.276170970025, None, 89.2192296200333, None, None, 78.7486144460378, None, 103.888507513022]"
CC(C)(O)C#CCO,"[72.6887600329638, None, 83.4423817659938, 117.460272165, None, 119.389862339979, 82.2017964729871, None, None, None, None, None, None, 105.41900196401, 81.6615112239957, None, 103.985771407991]"
CCOC(=O)CCOC,"[None, 94.7193460049867, 101.540368835029, None, 94.0115158529903, 82.7276490150149, 85.5338692630281, None, 101.475107899016, None, None, 96.1588516510263, None, 93.5377465580094, None, 94.2085536790279, None, 95.5426378130126, None, None]"
NCCCCC(=O)C(=O)O,"[89.2826080290159, 84.3522698160508, 91.2090606590032, 84.2311605790712, None, None, 85.44664551207, None, 111.160081804997, 102.40821378205, None, 89.5430242640719, None, 98.1712730140462, None, 99.2587461110828, None, 86.8899162120644, None, None]"
CC1=C(C(C)C)CCCC1,"[97.0656021559842, None, 93.6751710290191, 73.9362479250244, None, None, None, None, None, None, 86.8321853840318, None, None, 88.2779661200199, None, None, None, None, None, None, 83.7435860860181, None, 97.6416554180279, None, 97.4257923220378, None, 83.0476786050273, None]"
C/C=C(/CO)C(=O)O,"[100.679426487027, None, None, 82.1823436940005, 104.266895439994, None, 107.849971830008, 83.8521451430294, None, None, 105.312325433994, 79.3736134100293, None, 105.171763418028, 111.241030466007]"
CCOC(=O)/C=C(/C)O,"[None, 95.350620058998, None, None, 117.822972367011, None, 104.145158694052, None, 101.524053601071, None, None, 95.8444696419996, None, 116.371544050038, 91.4042159580455, None, None, None]"
CCCC#CC(O)O,"[91.4280612999853, 78.0928675409812, 125.594671332008, None, 118.235873289003, 85.8287984929969, None, 100.450385702035, None, None, 98.3300327910377, None, 88.2603958680286, None, None, None, None]"
CCC#CO,"[78.4430175629889, 116.939439694977, None, 123.460513222992, None, None, None, 87.5055025409905, None, 69.9120327080009]"
C[C@@H]1CC[C@@H]2CC=CC=C12,"[None, None, None, None, None, None, None, None, None, None, None, 100.146043837018, None, None, None, 96.6470536530065, None, 96.2209750420121, None, None, 77.1057958840121, None, 109.400546569017, 109.67790554703, 109.806544892026]"
C1=C\C=C/C=C\C=C/1,"[None, None, None, None, None, None, None, None, 96.214699952028, None, None, None, None, None, None, None]"
CC/C=C/C=C/O,"[69.7664506199582, 100.002344275953, None, 116.768129737999, None, 111.403555296989, 100.306686141005, None, None, 77.8644542649872, None, 107.224972866016, 100.838186263983, None, 108.121683227, 73.9450330510022]"
CO[C@H](C)CO[C@H](C)CO,"[84.4645939270169, None, None, None, 86.0189337199806, None, None, None, 98.3720758939672, 94.7162084599946, None, None, None, 99.8919026919824, None, None, 92.3661872550067, None, None, 101.977115098997, None, None, 93.8427159319885, None, 104.652185965985]"
OC[C@@H]1C=CC=CO1,"[97.7621371460091, None, None, None, None, None, None, None, 104.636498241024, 94.8053147380193, None, None, 111.056542820045, 109.860510666033, 114.501567230015, 109.542363603015]"
O=CC1=CCC=C1,"[None, 102.413861363036, None, None, None, None, None, 89.9816530550345, 115.202494783029, 80.2012977810084, None, 117.042978680019, 116.549756606016]"
CC1=CC(C)=C(C)[C@@H]1C,"[107.214305213043, None, None, 106.036470820021, None, 106.988401973043, None, None, None, 81.2781032250363, None, None, 113.454882218018, 85.7980505520388, None, None, 79.8511477590364, None, None, None, None, None, None]"
COCC1=CC=CC1,"[84.4369835309796, 66.1156032580086, 102.327265120969, None, None, None, None, None, 95.3424624420186, None, None, 75.5727913969946, None, 114.192205293011, 113.947476782916, 114.564945638997, 80.5213273709138, None]"
NNC(=O)C1=CC=CC1,"[None, None, None, 108.114153119019, None, None, None, None, None, 82.6090498140289, None, 78.8465058500403, 112.945972419019, 114.445091420015, 114.780181226025, 81.8748642840278, None]"
C/C(=N/O)C1C=CC=C1,"[100.672523888009, None, None, 78.0081538260167, None, None, None, None, None, 88.9895613260424, None, None, 82.7552594110522, 75.6160895180279, None, None, None, None]"
C1=CC(C2=CCCC2)C=C1,"[None, None, 85.1303809760124, None, None, None, None, None, None, None, None, None, None, 69.3058590140154, 112.545621676995, 83.948154020001, None, 95.2935167399995, None, 85.3449890540056, None, None, None]"
CC[C@](C)(O)C1=CC=CC1,"[90.6945032789826, None, None, None, None, None, None, None, None, None, 99.586933318039, None, None, 98.5270706170396, None, 101.350233608046, None, None, 104.706779249025, 113.318712765041, 113.847075343026, 114.531060153047, 80.5665080190138, None]"
CC(C)OCC1=CC=CC1,"[86.162005771976, None, 86.0816846200005, 67.102047406015, 102.157837690969, None, None, None, None, None, None, None, None, 93.7492170910105, None, None, None, 74.9622251400023, None, 114.938941003016, 114.650914371994, 115.333016654984, 81.0107843909978, None]"
CCC=C(O)O,"[None, 102.524930456005, None, 113.840800253007, None, 100.173654233056, None, None, 83.1706703690378, None, 110.957396398045, 66.9872132590195, None]"
C[C@@H]1CCC=CO1,"[None, None, None, None, None, None, None, 101.588687028014, None, None, None, 98.7579939289916, None, 83.065876366017, None, 111.874187047014, 109.248689391008]"
O=c1[nH][nH]c2cncnc12,"[None, None, None, None, None, None, None, None, None, None, None, 81.0227070620391, 72.4867021350102, 105.254594606033, 108.756722335037]"
C#CCN(CC)CC#C,"[None, 116.166348606985, None, 83.1286272659656, 82.7922824419587, None, None, None, 131.547849214995, 80.2439683930077, None, 92.0631004079872, None, 99.3026717410076, None, None, None, None, None]"
CN1CC[C@H](CN)C1,"[78.6243676639591, None, None, None, None, 87.5550757519902, None, None, 91.0101403060061, None, None, 89.285745574008, None, 96.0402524500047, None, None, 90.773569412997, None, 99.3804828569895, None, 89.4175224639963, None]"
O=C1O[C@H](CO)[C@@H]1O,"[None, None, None, None, 95.8620398939909, None, None, None, None, 94.0755217710071, None, 105.034966456017, None, 101.360901261019]"
CCCC(C)=C(C#N)C#N,"[None, None, None, 104.712426830011, None, None, None, None, None, None, None, None, 96.6414060720207, None, 81.8867869549976, None, 84.9051052450105, None, None]"
CC(=C(C#N)C#N)C(C)C,"[104.258110313981, None, None, None, None, None, None, None, None, None, None, None, 81.4575707990112, None, None, None, None, None, None]"
CCCCC(=O)C(C)C,"[89.2029143858961, 87.7514860689937, 82.578929381998, 82.9121366610128, None, 81.4004674800127, 78.8860389169761, None, 98.5571910490349, None, None, 96.9639456980268, None, 97.9535273910252, None, 89.4426228240043, None, 85.6763138060252, None, None, None, None, None, None]"
C=C(C)[C@H](O)CCCC,"[None, 100.611028006022, None, None, None, 89.100630418976, 87.8857729949756, 89.2656652859874, 110.267136498005, None, 88.4737489279893, None, None, None, 104.962802921021, 98.0476537410016, None, 97.7684122359932, None, 97.0524244670174, None, None, None, None]"
CNc1ccc(C)cc1C,"[73.6306510420469, 101.706031211004, None, None, None, None, None, None, 103.540867527008, None, 90.8846385060376, None, None, 87.9811543630202, 110.430916347019, 110.717687960009, None, None, None, None, 89.1784415350293, None, None]"
C[C@H](N)CCN(C)C,"[None, None, None, 80.8313168170229, 78.9644775419921, 79.1878707459632, None, 101.310700541003, None, None, None, 99.8517421160124, None, 97.1816913210121, None, 90.4033391030043, None, 91.4908122000053, None, None, None, None, None]"
CCN(CC)CC[C@H](C)N,"[80.6505942250155, 76.3515300659546, None, None, 76.0760536149724, 80.3180144549991, None, None, None, 99.404955707999, None, None, 91.1525848490031, None, None, None, None, None, None, 93.8169880630177, None, 96.6608588510073, None, None, 100.223854953, None, None, 99.7513406760162, None]"
C=C1CC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 110.960533943002, None, 84.7526205580031, None, None]"
NCCCCC(N)=O,"[87.7301507630118, 83.3821409020032, 90.4510297869909, None, 89.4639581299861, 102.487907425027, None, 97.2375396220138, None, 91.7073028050294, None, 96.4920589300054, None, 94.9013236150266, None, 91.1412896870316, None, 116.084144928014, None]"
CCC(CC)(CC)CO,"[86.7117036559793, 83.2779744079809, None, None, None, None, 82.0097787190082, 94.2317715119336, None, None, None, 94.8109623190051, None, None, None, None, None, None, None, None, None, None, None, 93.577907134015, None, None]"
CC(=O)CC1CCC1,"[None, None, None, 83.9851770510145, None, None, None, None, 95.0117651990331, None, None, 89.6296205060316, None, 97.3655514580472, None, None, 98.5753888100246, None, None, None]"
CC(C)(O)C(N)=O,"[None, None, 91.775073777001, 83.8515176339953, 102.855627699026, None, None, None, None, None, None, None, 103.852739500041, None, None]"
CCn1ccc(C)c1,"[83.0985068339703, 80.1674122950226, None, None, None, 108.368294264019, None, None, 100.902192182, None, None, 90.4102417020225, None, 117.527415628009, 117.287079681009, 89.6597409380269, None, None, 117.864387961014]"
O=C(O)[C@@H]1C[C@H](C(=O)O)N1,"[None, 109.590681796036, None, None, None, None, None, 111.011989681015, None, None, None, None, 99.1997602650177, None, None, None, 98.8219998470441]"
CC1(C)COC(=O)C1=O,"[74.0554746350088, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC1C=CC=C1,"[89.3177485329629, 87.094484145976, None, 69.1765921599494, None, None, None, None, None, None, None, None, 97.1296080740009, None, 96.8961747259125, None, 97.7131914439899, None, None, None, None, None, None]"
OC[C@H]1OCC[C@@H](O)[C@@H]1O,"[97.2500898020177, None, None, None, None, None, None, None, None, None, 103.220837936996, 93.4611904600243, None, None, 95.2470810740097, None, 100.168006651999, None, None, 104.280073129032, None, 105.045006600027]"
CCC1(CC)N=N1,"[82.4854305410557, None, None, None, None, None, None, 99.7632633470218, None, None, 91.0860688950284, None, None, None, None, None, None]"
CCOC(=O)/C=C/CCO,"[89.7312769640246, 95.2759464879012, None, None, 105.493048026002, None, 103.53208240103, 71.5410460720079, None, 101.492678151043, None, None, 95.6116638030167, None, 112.182921475019, 108.188199181046, 83.4003386630286, None, 93.8835040170281, None, 104.027187002029]"
C=CCCCCCCCO,"[None, 99.2054078460391, 74.3271860320005, 87.9604465660011, 87.7100704750269, 86.4161469170121, 87.807334370031, 85.4623332370304, 94.7413088200026, 109.45200230703, None, 105.553916399026, 83.8992083180176, None, 97.2149492980351, None, 97.1308630920334, None, 96.9193925590323, None, 95.801799030036, None, 97.1120378220453, None, 93.1198255640301, None, 103.367047534019]"
C=C/C=C/C(=O)OCC,"[None, 117.133967485039, None, None, None, None, 95.0889488059809, None, 110.462919306045, None, 107.967316013033, 109.78709211304, 111.958273253015, 95.4729843140458, None, 101.468832809032, None, None]"
O=C[C@@H](O)[C@H](O)[C@@H](O)C=O,"[None, None, None, None, None, None, None, None, None, 90.6330073970308, None, 107.066840597988, None, 110.897783043018, None, 107.078763269029, 90.6386549780166]"
C[C@H](O)[C@H](O)[C@H](O)C=O,"[None, None, None, None, None, None, None, None, 100.368809532027, None, None, None, 104.562452179033, None, 109.238021737999, None, 105.161723274018, 91.9037131220329]"
CO[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,"[83.1110570139743, None, None, None, None, None, None, None, None, None, 95.6173113840024, None, None, None, None, 100.331158992015, None, None, None, 101.75372189499, None, 103.298649053013]"
C=CN(C=O)CC,"[None, 110.493039738005, 87.3843933040287, None, None, None, 113.698355710009, None, 108.036342003001, 93.8307932610185, None, None, 100.628598258013, None, None]"
CCC(=O)OOC(C)=O,"[87.3624304889415, None, None, None, 44.4100669480211, 88.664511664007, None, None, 100.980003298017, None, None, 92.2055449510199, None, 97.9152493420148, None, None]"
CCCC(=O)OOC(C)=O,"[90.3732186710447, 85.9254348789313, None, None, None, 43.0628051249983, None, None, None, 100.72460713502, None, None, 98.1524477440224, None, 93.020051633068, None, 97.9146218330521, None, None]"
CN(C)[C@@H]1C=CCC1,"[79.6710526759917, None, None, None, None, None, None, None, 91.8823778160154, None, None, None, None, None, None, 111.234127867024, 111.957645744017, 83.2792294260134, None, 94.9816447670378, None]"
CC#COc1ccccc1,"[118.335019710967, None, 96.1563416149969, None, None, None, None, None, None, None, 89.8134806429954, None, None, 113.581639036019, 111.054032784015, 112.081265017026, None, None]"
CC#CC(=O)CC(C)C,"[127.623407928987, None, 115.230105178994, None, None, None, 88.0941059829847, None, 89.5681246240442, None, None, None, None, 94.7055408070215, None, None, None, None, None, None]"
C[C@H](O)[C@H](O)[C@H](O)CO,"[None, None, None, None, None, None, None, 97.6893461020145, 100.317981303012, None, None, None, 105.862650827032, None, 104.916994764029, None, 107.97233608502, 93.9926905830378, None, 106.175777818026]"
CCCCCC(O)O,"[89.2236221829865, 87.5500556799672, 86.8936812659835, 89.5750272229554, 88.7034172219801, 101.42867223299, None, 100.08894051802, None, None, 96.785733142013, None, 97.2883678509924, None, 96.2755683250169, None, 98.5766438280215, None, 94.7770768330193, None, None]"
CCCOC(=O)CN,"[90.4610699310725, None, None, None, None, 87.1365272491195, 84.295794006122, 100.258995457126, None, None, 98.0031006021141, None, 96.4487608091147, None, 80.134781827105, None, 101.520288547116, None]"
CC(C)OC(=O)CN,"[88.9745011100091, None, None, None, None, 86.6100471980219, 84.3422296720405, None, None, None, 97.0869374620373, None, None, None, 80.0218302070335, None, 101.408591945041, None]"
N#C[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, None, None, 109.677278037996, 107.961668432011, 83.8025719320118, None, 97.5004658930277, None, 99.1395194010271, None]"
CN1CCC(=O)[C@H](C#N)C1,"[84.1972750929784, None, None, None, None, None, None, None, None, None, 92.7433201640176, None, None, 91.4368464259988, None, 90.7308988009977, None, None, 91.088578931022, None]"
CN1CCC(=N)[C@H](C#N)C1,"[83.248481484984, None, None, None, None, None, None, None, None, None, 92.789755830043, None, None, 94.0830518790237, None, 89.5110213050456, None, 92.2984162830351, None, 90.7076809680206, None]"
CCNC(=O)NN,"[None, None, 97.9020716530124, None, 79.792161913007, 75.3029625270338, None, None, None, None, None, 101.589942046011, 87.5651158960005, 80.0939937419226, None]"
N#CCCCCCCC=O,"[None, None, 83.5710211109901, 89.7212368200143, 88.7856209010223, 87.7533685960246, 82.6065397779996, 84.5944882899743, None, 91.5083824519966, None, 97.2864853239972, None, 94.4143766310076, None, 93.0388769030204, None, 95.8087016290186, None, 87.5418980630234, None, 88.768050649031]"
NCCCCNCC(=O)O,"[88.7184774380135, 82.0850797989964, 90.1717882819825, 85.1215958500346, 85.3556567069787, 81.2159798339791, 88.1562293740062, None, 112.425767457976, 100.455405774022, None, 90.4221643729924, None, 95.9373409740148, None, 95.9210257400203, None, 90.8149850069994, None, 94.5047379269935, 78.4888257200159, None, None]"
COC(=O)C(C)(C)C(=O)O,"[93.9010742690551, 101.133743002986, None, 79.1822231650488, 82.5632416570019, None, 80.5345050600589, None, 109.891886115989, 98.5848014450722, None, None, None, None, None, None, None, None, 111.97458848701]"
CC(=O)C(=O)OCC(C)C,"[86.9401169319733, None, 80.1975327270179, None, None, 96.075392954023, None, 88.9920713620004, None, 93.413499776002, None, None, None, None, 95.7572458910058, None, None, None, None, None, None]"
COc1c(C)noc1C,"[None, None, None, 109.116912501019, None, None, None, 111.025167369981, None, 95.7547358550121, None, None, 92.4690987309965, None, None, 88.3237742770112, None, None]"
Nc1onc2c1CCCC2,"[114.288841679017, None, None, None, None, None, None, None, None, None, None, 84.3572898880381, None, 87.1133094160354, None, 97.4609328260205, None, 97.7753148350471, None, 89.2819805200175, None]"
C[C@H](CO)N(C)C,"[None, None, 97.9736076789745, None, 79.0780566709551, None, 101.295640325005, None, None, None, 92.9955787820227, None, 104.596337665019, 91.3207572610066, None, None, None, None, None]"
C/C=C/C(=O)[C@H](C)COC,"[103.323749412986, None, 95.9385959920117, None, None, None, None, 85.0218219190011, 84.4896942870248, 83.410378807039, None, None, 105.910969020017, 105.895908804019, None, 100.653071109022, None, None, 92.3787374350106, None, 95.5991136230127, None, None]"
C=CC(=O)C=C(C)C,"[None, 91.9859168010037, None, None, None, 96.9281776850101, None, 108.383354480017, None, 105.054419235039, 106.003840352032, 84.6095485060433, None, None, None, None, None]"
C/C(NO)=C1/C=CN=C1,"[98.4354543030212, 87.6247292509927, 46.0761033429881, None, None, None, None, None, None, 83.4153988790263, None, None, 77.7646803340251, 69.6993071570208, 115.076992983024, 113.45801976301, 108.465558159023]"
CC(C)/C=N/N(C)C,"[71.8340927749814, None, 89.5380041920132, None, 58.0006568700224, 71.3496558269917, None, None, None, None, 78.6249951730288, None, None, None, 98.5289531440349, None, None, None, None, None, None]"
Nc1ccc(O)c(N)c1O,"[106.576128560014, None, None, None, 114.006462628981, None, 109.142012861027, None, 116.242277196007, None, 80.9599561620191, None, 111.197732345009, 113.442332038014, 74.523596349004, 86.4644651099971, None, 73.8063535620313]"
Nc1ccc(O)cc1O,"[106.800776782017, None, None, None, 112.905811843013, None, None, 115.18555204, None, 81.5887201800011, None, 111.126196319012, 112.809802966006, 79.3284327620006, 114.21291309003, 75.5872241040295]"
Cc1c(N)cc(O)cc1N,"[104.118803316011, None, 104.758862496036, None, None, 112.53558153302, None, None, None, None, 87.5707634770219, None, None, 90.9367217530131, None, 113.286082297016, 86.8252827850136, None, None, None]"
C1=NCC2=NNNC2=N1,"[None, None, None, None, None, None, None, None, None, None, 104.003341660018, None, None, 63.3137755729843, 63.745501765]"
CCN(/C=C/C=O)CC,"[80.8357093799761, None, 103.756730622962, None, 105.046261617988, None, None, None, 100.424657833028, None, None, 89.9163921190209, None, 106.338302649008, 112.904556825016, 87.65233964703, None, None, None, None, None]"
C[C@@H]1CCC[C@H](C=O)C1,"[None, None, None, None, None, None, None, None, None, 100.552042160028, None, None, None, 97.824888046029, None, 97.3668064760441, None, 97.8989341080204, None, None, 88.5007318150282, 98.0602039210412, None]"
C=C=COCC,"[None, None, None, None, 88.1725446080007, None, None, None, 94.1106622750253, None, 101.552291505999, None, None]"
NCCc1ccc(N)cc1,"[86.9827875440083, 69.6045532980103, 102.061201304963, None, None, None, 105.604117119007, None, None, None, 98.3086974849846, None, 89.1947567689881, None, 87.3712156149907, None, 110.452251653001, 111.604985686016, 91.5642307529982, None, None, None]"
CC(C)(C)NC[C@@H]1CO1,"[81.1143233759504, None, None, 82.7251389789855, 80.6763220939862, None, None, None, None, 100.114040877992, None, None, None, None, None, None, None, None, 95.150444688004, 86.780102136985, None, None, 102.900180837985, None]"
CCC(=O)OC(C)=O,"[86.468230164059, None, None, 95.9203982310219, 96.4845288220244, None, None, 100.804300778033, None, None, 91.0873239130609, None, None, None, None]"
Cc1n[nH]c(C)c1C(C)C,"[None, None, None, None, None, None, None, 77.9115174399754, None, None, 91.4255512640273, None, None, 103.178167325032, 88.7385577259984, None, None, 88.3275393310017, None, None, None, None, None, None]"
C#C/C=C/C#N,"[None, 138.729062211002, None, None, None, 133.14548712901, None, 107.472211411999]"
CCCCCC(=O)C(=O)O,"[88.9939538889957, 87.8751053420026, 88.1938799140182, 81.3107336929896, None, None, 83.7705689729856, None, 109.836037815023, 100.240797696029, None, None, 96.8171085920408, None, 97.4188897230196, None, 98.0219258720309, None, 86.9030939009241, None, None]"
C=C(C)C(=C)C(N)=O,"[None, None, None, None, None, None, None, 110.331142416021, None, 88.1562293740062, None, None, 111.138746499016, None, 112.369291648012, None]"
C1CN2CN2C1,"[None, None, None, None, None, None, None, 92.8700769820186, None, 91.7110678590199, None, 102.697495431033, None, None, None]"
Cn1nnc(N)c1C(N)=O,"[71.9043737829823, None, None, None, 111.106116031027, None, 104.522291603027, None, None, None, 93.1430433970071, None, None, 84.5053820120209, None, None, None]"
CCCC[C@H](N)CC(=O)O,"[89.7977929179993, 86.367201214993, 88.0658680780203, None, None, None, 95.0763986260126, None, None, None, None, None, 96.4349556110426, None, 96.1249661650405, None, 97.7652746910368, None, None, 99.5028471120372, None, 92.5374972120379, None, None]"
CCCC(=O)NCC,"[89.39179459499, 84.8480019260119, 87.6341418860402, None, 98.2635168369916, None, None, 100.058820086025, None, None, 97.4402250290371, None, 92.40948537604, None, None, None, None, None, None, None]"
CC1CNC(=O)NC1,"[None, None, None, None, None, None, None, None, 100.366299495997, None, None, None, None, None, None, None, None, None]"
CNCCCCCCNC,"[82.1766961130148, 82.728904032976, 80.4303385660008, 87.6981478040213, 87.5193077390091, None, None, None, None, 91.268046504997, None, None, 92.5412622659927, 90.1385303049951, None, 97.2864853239972, None, 97.1572184700382, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1CC[C@H](O)CN1,"[None, 110.055665965004, None, None, None, None, None, None, None, None, None, None, 98.9531492280696, None, 97.3730815660639, None, None, 108.461793105033, 90.6135546180086, None, 94.6967556810437]"
CCC1=NCCN(C)N1,"[83.0959967979766, None, None, None, None, None, 61.2511534899841, None, None, 99.2311357150098, None, None, 90.3518833650272, None, 83.0275983170066, None, 92.9127475940179, None, 93.9305671920163, None, None, 71.0528440699207]"
CC1(C)CC[C@]2(C)ON12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.3607807320314, None, 97.2689150720416, None, 100.035602253012, None, None]"
CC(=O)c1occc1C,"[None, None, 107.18669481697, None, None, None, None, 112.219944505961, None, 95.002980072984, None, None, 117.273901992007, 118.542725190013, 88.5051243780171, None, None]"
N#CN/C(N)=N/CO,"[None, None, None, 107.280821167018, None, 90.0977422199911, 90.2527369429922, 96.605638059004, 105.512500804988, None, 85.015546829017, None, 102.627214422996]"
C#CCN(C)CCO,"[None, 116.781934936, 68.1267696030317, 81.6470785169965, 84.3654475049818, 81.9118873150056, 96.9331977569974, 132.999905041003, 80.7867636780284, None, 93.2898805030288, None, None, 92.7552428350232, None, 92.581422842034, None, 107.312824126044]"
C=CC1=C[C@@H]2O[C@]2(C)C=C1,"[None, 114.515999936978, None, None, None, None, None, None, None, None, None, 108.808178073014, None, 98.6268445480374, 111.136236463022, None, 98.4090989250164, None, None, 109.711163524017, 109.004588390018]"
CCOC(=O)CCCCO,"[90.5928468209895, 94.442614535972, 103.813833941997, None, 97.2965254679718, 87.5607233330116, 91.8679451090162, 89.3786169060232, 97.9660775710292, 101.522798583002, None, None, 99.0955937709954, None, 92.9340828999997, None, 97.0053612920292, None, 98.0413786510174, None, 92.7815982130279, None, 105.113405080997]"
C[C@H](N)C(=O)CCC(=O)O,"[None, None, None, None, 85.4033473909653, 81.6866115840037, 96.912489960014, None, 114.124434320932, 100.754727567015, None, None, None, 104.890639385989, None, 92.031724957995, None, 94.6798129380152, None, 113.06394411097]"
CC(=O)N(O)C(N)=O,"[92.6717841379842, None, 84.2167278720006, 77.2953036019974, 78.976400212962, 106.47070704803, None, 96.9062148699942, None, None, None, None, None]"
CN1CCCC(O)(O)C1,"[82.5500639679639, None, None, None, None, 103.831404193988, None, None, None, 92.8123461540217, None, None, 92.081925678011, None, 98.2221012430249, None, 100.173026724022, None, None, None, 91.7010277150096, None]"
C#CC(=C)c1ccccc1,"[None, 128.219541479016, None, 103.402815547, None, None, None, None, None, None, 129.116251840034, 110.336789997007, None, 111.473208796027, 111.049640221027, 111.338294361011, None, None]"
C#CC(=C)C1CCCCC1,"[None, 134.389209966991, None, 89.2393099079826, None, None, None, None, None, None, 128.719038643038, 110.568340818029, None, 85.0186843740091, None, None, None, None, 97.9685876070229, None, None, None, None, None]"
CC(C)C(=O)OO,"[81.8579215409278, None, None, None, 83.2917796060174, 50.0099572640079, None, None, None, 87.7979217350191, None, None, None, None]"
CO[C@H](C)CC(C)=O,"[86.1488280830093, None, None, None, 83.7335459419721, 85.337458945989, None, 95.1742900300152, None, None, None, 100.176164269014, None, None, 91.5021073620124, None, 94.8479853500186, None, None]"
C[C@H](O)c1ccoc1,"[None, None, None, None, None, None, None, None, 101.751839368031, None, None, None, 105.077637068016, 118.513232267016, 117.701863130032, 117.969809473033]"
CC1=C(C)[C@H](CO)NC1=O,"[111.116156175001, None, 108.983253083965, None, None, 97.2952704500107, None, None, None, None, 88.4040954290225, None, None, 87.0988767090005, None, None, None, 93.3538864210098, None, 105.632355024007, 108.07524756101]"
NCc1cc(CO)co1,"[73.1662943820065, 103.452388758017, None, None, 105.700753505012, 84.5511901690123, None, None, None, 100.737157315024, None, 77.7659353520219, None, 118.661951899998, 85.1611289170061, None, 103.874702315021, 117.785949335998]"
Cc1cnc(C)c(N)n1,"[101.044009215998, None, None, None, 99.9973242040016, None, None, None, None, 90.3958089950233, None, None, 108.029439404019, 89.6929989150142, None, None, 95.4378438100275, None]"
CC(C)C=C(C#N)C#N,"[67.9931101859768, None, 105.813705125013, None, None, None, None, None, None, None, None, 76.0522082730326, None, None, None, 109.524165842026]"
CNC(=O)NN(C)C(C)=O,"[92.0587078449982, 97.3580213500306, None, 74.2619250959512, None, 69.8655970420289, 81.0729077819837, 87.6736749530118, None, 90.2483443800032, None, None, 100.902192182, 89.4288176260035, 90.5865717310054, None, None, 97.4358324659768, None, None]"
OCOc1ccccc1,"[97.3492362240171, 71.6885106870279, None, None, None, None, None, None, None, 102.959794193013, 92.9943237640259, None, 110.502452373017, 110.788596477044, 112.086285089013, None, None]"
COC[C@H](C)C=O,"[84.7802309540047, 85.9166497530248, None, None, None, None, 95.8940428530171, None, None, 92.7985409560208, None, None, 100.723979626022, None, None, 88.1581119010371]"
CCCc1nnco1,"[90.8036898450279, 79.6409322439964, 115.09268070802, None, None, None, None, None, 100.756610094011, None, None, 98.0225533810293, None, 89.009014105029, None, 119.073597804028]"
CCc1nnc(C)o1,"[80.3230345270221, 113.555911166977, None, None, None, 115.652418735998, None, None, 101.213436646034, None, None, 87.6793225340332, None, 91.6922425890317, None, None]"
CCc1nnco1,"[80.9536810719993, 114.431913731012, None, None, None, None, None, 101.286227690029, None, None, 88.0746532040338, None, 119.099325673035]"
CCC[C@H](O)N1CC1,"[88.9958364160266, 89.1100430539879, None, None, None, None, None, None, 100.093960590043, None, None, 96.9011947980425, None, 98.397803763045, None, None, 104.906327111021, 104.839183648047, None, None, None]"
CC1=C(C(=O)O)CCCC1,"[98.6343746560184, None, 104.430675289009, None, None, None, None, None, None, None, 86.7361765069888, None, None, 108.584784869008, 84.5731529839925, None, 98.1606053610018, None, 97.4314399029879, None, 81.1450713170155, None]"
Cc1nnc(C)o1,"[115.762860319969, None, None, None, None, None, None, 91.6997726970127, None, None, None, None, None]"
CCCc1nnc(C)o1,"[90.0155385409846, 78.2949254389704, 113.501317883972, None, None, None, 114.911330606979, None, None, 100.020542037014, None, None, 97.2996630129996, None, 87.9121283730161, None, 91.6476894500372, None, None]"
CCO/C=N/NC(C)=O,"[90.4202818460329, 56.7751317929777, None, None, 75.4504271420182, 82.7383166680236, 91.1092867280054, None, 101.586804501019, None, None, 96.2730582890233, None, 108.773037569032, 93.0602122090022, 97.4326949209134, None, None]"
C[C@H](O)N1CC1,"[None, None, None, None, None, None, 101.737406660996, None, None, None, 105.061321834022, 104.852361337014, None, None, None]"
CC[C@H](O)N1CC1,"[90.9900600179854, None, None, None, None, None, None, 100.045642397022, None, None, 98.2214737340264, None, None, 104.862401481024, 104.879344224017, None, None, None]"
OC[C@H]1CC=CC[C@H]1CO,"[96.8359338619933, None, None, None, None, None, None, None, 96.696626864024, None, 104.610770372018, 92.2180951310239, None, None, 82.8255404190174, None, 107.967943522031, 108.164353839035, 82.9083716070223, None, None, 92.2689233600382, None, 104.392397240034]"
OCCOCO,"[97.5418814870301, 85.9963433960019, None, 90.5420185920108, 99.4319385950022, 104.199124468023, 93.9268021380258, None, 96.1030033500246, None, 95.9812666040109, None, 103.381480241018]"
CC(C)C1(C)CC1,"[86.5573364420123, None, 92.6466837780119, 95.8614123850282, None, None, None, None, None, None, 94.9201488850148, None, None, None, None, None, None, None, None, None, None]"
C=CCC[C@H](C)CC,"[None, None, 74.0542196170119, None, None, None, 88.823898949997, 110.102729140027, None, 105.638002605028, 83.6507147540385, None, 97.1277255470413, None, None, 99.5379876160198, None, None, 96.651446216031, None, 99.8944127280117, None, None]"
C=CCCCCC(C)C,"[None, 99.2336457509678, 74.4696305749976, 87.2519889050063, 87.4647144560043, 85.6348982119871, 87.3467427640168, None, 109.574366562006, None, 105.594076975032, 84.0278476630138, None, 96.8880171090045, None, 96.3389467340353, None, 97.2871128330313, None, 94.9609369700188, None, None, None, None, None, None]"
C[C@H]1CCCCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, 98.0721265920111, None, None, None, 93.3149808630367, None, 93.0972352400158, None, 94.7896270130233, None, 93.083430042015, None, 93.316863390032, None, None, 99.6258388760121, None, None]"
C=CCCCCC(=C)C,"[None, 99.2493334759639, 74.4583354129904, 87.6774400070023, 75.6386798420066, 96.3464768420163, None, 98.040751142019, 109.544246130011, None, 105.544503764015, 83.3890435010215, None, 97.5676093560008, None, 96.6821941570247, None, 85.8181308400238, None, 110.437191437003, None, 88.1154412890022, None, None]"
C[C@H]1CCCC[C@@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.39579241903, None, None, None, 93.993945600999, None, 93.8653062560028, None, 93.879738963002, None, 94.0108883440276, None, None, 100.31107870403, None, None, 95.6612370139985, None]"
CCC1CCCCCC1,"[89.35163401902, 84.0585956039718, None, None, None, None, None, None, None, 99.2392933319892, None, None, 96.6734090310113, None, 91.9194008469933, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1CCCCCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, 99.4557839370134, None, None, None, 92.0762780970252, None, 92.356147111032, None, 92.6655090480357, None, 94.1909834270366, None, 92.4119954120337, None, 92.0875732590324, None, None, None, None, None]"
C=CC[C@H](C)CCCC,"[None, 99.0089975289643, None, None, None, 87.2350461619778, 86.4349721869646, 89.2336623269612, 109.14515040602, None, 104.799650581005, 83.5967489799964, None, None, 99.7256128070099, None, None, 97.0367367419857, None, 96.3295340989877, None, 96.4167578500172, None, 100.068232721001, None, None]"
CC[C@](C)(O)C#CC(C)=O,"[92.1070260380189, None, None, None, None, None, 114.98161161498, 83.7611563379737, None, 99.2851014890163, None, None, 98.5634661390191, None, 101.661478072009, None, None, 105.646787731006, 94.7174634780271, None, None]"
C[C@@H]1/C=C\CCCCC1,"[None, None, None, None, None, None, None, None, None, 101.597472153992, None, None, None, 106.858507610014, 106.028313203006, 89.1884816790039, None, None, None, 94.0014757090157, None, 97.9453697740101, None, 96.3358091890075, None]"
C[C@@H]1CCC=CCCC1,"[None, None, None, None, None, None, None, None, None, 100.361906933044, None, None, None, 96.8114610110194, None, 86.6872308050411, None, 106.663352311043, 106.460039395022, 86.6219698690275, None, 95.38827059901, None, 93.9343322460425, None]"
c1ccc2c(c1)CNNC2,"[None, None, None, None, None, None, None, None, None, None, None, 113.94433923803, None, 113.624937157016, None, 77.7728379510401, None, 92.4364682630432, None, None, None]"
CCC1CCCCCCC1,"[89.8417185480311, 82.1189652849822, None, None, None, None, None, None, None, None, 100.132238639018, None, None, 97.1729061950343, None, 90.472365093044, None, None, None, None, None, None, 92.0248223590481, None, None, None, None, None, None, None]"
CCCC(=O)[C@H](C)C(C)=O,"[89.5254540119735, 82.5450438959765, 84.3133642580063, None, None, None, None, 85.5552045690099, None, 100.327393938024, None, None, 97.7539795290296, None, 89.6371506140126, None, None, 100.034974744014, None, None, 94.2317715120049, None, None]"
CNC(=O)C#CC(=O)NC,"[100.488663751009, None, None, 119.135093686016, None, None, None, None, None, 91.8095867720208, None, None, 109.305165201044, None, None, None, None]"
CC(C)=C(C)C=O,"[None, None, None, None, 93.7724349240232, None, 82.3040804400142, None, None, None, None, None, 88.6758068260142, None, None, 86.7719445200055]"
CC1(C)CCCC[C@@H]1C=O,"[84.8203915299747, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7106814079963, None, 96.8089509750257, None, 97.2011440999986, None, 96.8196186279988, None, None, 87.6736749530118]"
CC(C)N1CC(O)C1,"[83.4794047969717, None, 81.5153016270081, None, None, 99.5084946929873, None, None, None, None, None, 90.3500008380319, None, None, None, None, None, 96.7863606510114, 102.170387871008, None, None]"
CN(C)C(=O)c1ccco1,"[None, None, 90.9097388660099, None, 103.199502631014, None, None, None, None, None, 91.9714840940044, None, None, None, None, None, 119.384214759029, 118.547117753002, 117.678645296983]"
CCCCOCCC=O,"[89.0134066680179, 88.4925741979774, 86.2498570319682, 86.4079892999614, 85.7114543100078, 78.438625, 83.8923057189636, None, 100.279703254038, None, None, 96.8007933580107, None, 98.1875882479693, None, 93.9519024979981, None, 92.964830841029, None, 88.8000536080215, None, 88.2528657600119]"
CNCCCCNC,"[81.8754917929548, 83.8615577780056, 81.4412555650167, 88.7128298570634, None, None, None, 91.2297684560223, None, None, 92.1308713800301, 91.342092567024, None, 96.3514969140036, None, None, None, None, None, None, None, None, None]"
O=Nc1ccccc1O,"[None, 59.4489476419685, None, None, None, None, None, 119.916342391005, None, 113.304907567004, 112.940952346996, 110.69886269002, 113.935554112053, 88.5578351340267]"
CC#COC,"[117.208641056011, None, 112.999310683991, None, 89.4087373380185, None, None, 98.3444654980013, None, None]"
CC/C=C/[C@H](C)CC,"[75.570908870035, 99.1809349950652, None, None, None, None, 90.0305987570536, 100.346219208084, None, None, 83.5892188720868, None, 106.405446112017, 106.490787336087, None, 100.517529165079, None, None, 97.2751901620614, None, 99.8423294810719, None, None]"
O=C1C[C@@H]2C=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 93.1530835410175, None, None, 112.255712519013, 112.258850064041, 84.561857822021, None, None]"
C=CCn1ccnc1C,"[None, 93.15998614, None, None, None, None, None, 109.726223740051, None, 109.705515943032, None, 106.547890655014, 79.9979848650223, None, 118.478091763034, 115.284698462035, 89.6591134290285, None, None]"
C=CCCCCCCO,"[None, 99.2650212009956, 74.4068796749776, 88.2453356519952, 86.4142643900169, 87.8926755940296, 85.5765398750274, 94.8348076610162, 109.559933855042, None, 105.887123678041, 84.1069137970282, None, 97.5469015590174, None, 96.8127160290162, None, 95.9241632850124, None, 97.2482072750225, None, 93.2089318420191, None, 103.597343337044]"
C[C@H](O)CCCCCO,"[None, None, None, 88.8496268190034, 85.5219465919869, 87.9654666380241, 85.6518409550156, 94.9477592810164, 100.895917092016, None, None, None, 103.746690479023, 94.3497432040281, None, 92.5167894150188, None, 91.8422172400098, None, 94.415004140006, None, 90.5520587360568, None, 102.235648807022]"
N#Cc1ccoc1C(=O)O,"[None, None, None, None, None, None, 111.818966254975, None, 110.914098276976, None, 120.02741148401, 118.520762374997, 115.082013055012]"
O=C1C=CC=C1,"[None, None, None, None, None, None, 116.872296231986, 113.358245832012, None, None]"
CC(=O)C[C@@H]1CCCCO1,"[85.4384878949836, None, 85.4435079669709, None, None, None, None, None, None, None, 94.8341801520178, None, None, 91.2009030419881, None, None, 99.1401469099899, None, 97.6516955620025, None, 98.8514927700053, None, 95.2106855519946, None]"
COCCCCCCOC,"[84.4671039629749, 85.4911986509932, 85.626740594972, 88.6645116639714, 87.1189569970212, None, None, None, None, None, None, None, 93.6494431600127, None, 98.2522216749845, None, 97.0373642510198, None, None, None, None, None, None, None, None, None, None]"
COCCCCOC,"[85.6035227620663, 86.8453630729985, 86.5692591130179, 90.6581077570031, None, None, None, 95.1303644000191, None, None, 94.6992657170374, None, 98.9154986880577, None, None, None, None, None, None, None, None]"
CCC/C=N/NC(N)=O,"[89.9358448980075, 71.5736765399968, None, None, None, 87.586451202018, 104.581904958019, None, None, None, None, None, None, 81.3728570840111, None, 101.725483990026, 97.2086742080153, 112.637237991013, None]"
CCCC/C=N/NC(N)=O,"[None, 88.2666709579771, 71.8780184050132, None, None, None, 87.5688809500267, 104.588180048039, None, 100.178674305007, None, None, 96.9934386210237, None, 97.6140450220262, None, 81.2504928290347, None, 101.533466236011, 97.1647485780192, 112.597077415008, None]"
C/C=C/C=C/N=C=O,"[102.836174920004, None, 119.828491130977, None, 108.426025092016, None, None, 80.3625675940293, None, None, 107.115786300007, None, None, 105.500578134018]"
CCCCN1OC1(C)C,"[89.191619223996, 88.581052966968, 85.1027705799751, 65.3192943369503, None, None, 93.7203516769764, None, None, 100.205657192011, None, None, 97.034226705992, None, 98.2923822510258, None, 93.4084797040147, None, None, None, None, None, None, None]"
C=COCCCCCO,"[None, 100.840068790907, 68.0414283789975, 89.0761575680021, 87.8531425270224, 88.0828108210132, 86.0434065710258, 95.147307143012, 115.612885669027, None, 108.252832608025, 96.0176621260261, None, 94.6741653570294, None, 93.496958473041, None, 95.3462274960448, None, 93.3990670690385, None, 104.410595001024]"
CN(C)C(=O)C1CCC1,"[90.3907889230003, None, 91.9645814950219, None, 85.2207422719983, None, None, None, None, 91.1437997229896, None, None, None, None, None, 93.2905080119915, None, None, 98.6651225970121, None, None, None]"
COC(=O)C(=O)CC(=O)O,"[None, None, None, None, None, 79.7695715889926, 85.1002605439458, None, 111.746175211016, 98.4523970459785, None, None, 93.9970831459554, None, 114.769513573016]"
CN(C)[C@@H]1C=CCCC1,"[79.6045367219813, None, None, None, None, None, None, None, None, 90.160493120011, None, None, None, None, None, None, 108.10348546601, 107.600223248032, 83.2748368630245, None, 96.9677107520173, None, 97.2262444600066, None]"
Oc1ccc2occc2c1,"[111.785708277987, None, None, None, None, None, None, None, None, None, None, 86.1714184070236, 112.096952742022, 113.499435357012, 117.182913187022, 118.676384607033, 112.605235032023]"
CN(C)CCn1ccnc1,"[78.4687454319953, None, 79.3165100910664, 74.6930237790399, 82.4779004330034, None, None, None, None, None, 92.0147822150378, None, None, None, None, None, 88.1461892300316, None, 92.4665886949315, None, 118.667599481019, 115.332389146057, 115.309171313045]"
CCOC(=O)CNC,"[90.2935250279962, None, 100.551414650994, None, 86.0540742239988, 80.0124175719859, 85.0707676209846, 101.465067755041, None, None, 96.2140724430295, None, 78.8621935750364, None, 97.1264705290088, 91.8804952890201, None, None]"
O=CN1CCC[C@@H]1C(=O)O,"[None, 98.5377382700484, None, None, None, None, None, None, 113.744163867036, None, 96.1117884760381, 94.2436941830462, None, 99.9289257230316, None, 99.0453930510508, None, None, None]"
O=COOC=O,"[None, None, 43.7241996110049, None, None, None, None]"
CCNCC(C)C,"[82.2118366170331, 81.9740107059914, 83.1129395410052, 79.0573488740073, 88.0169223760012, None, 100.325511411029, None, None, 90.1887310250111, None, 92.5011016900227, 90.5432736100434, None, 96.0684903550404, None, None, None, None, None, None]"
CCCCCCC[C@H](C)N,"[89.1759314989999, 87.4433791499868, 87.7401909069865, 88.0482978259933, 87.0273406830028, 88.2961638810096, None, None, None, None, None, None, 97.0292066340047, None, 97.2751901620257, None, 97.1923589740208, None, 97.0135189090086, None, 96.585557771019, None, 97.7520970019987, None, None, 100.722097099027, None, None, 98.9732295160189, None]"
C=C(OC(C)=O)C(C)=O,"[None, None, 76.2448535360456, 97.4935632940451, None, 95.6788072659898, 87.3040721520175, None, 111.74680272005, None, 97.5243112350388, None, None, 95.3217546450352, None, None]"
CC(=O)NC[C@H](O)CN,"[90.3393331849875, None, 101.524053600999, 100.617930605004, None, None, None, 90.3826313060209, 97.3065656120178, None, None, 109.194723617037, 92.5607150450149, None, None, 106.22660604704, 91.0597135170236, None, 101.894283911028, None]"
C=C(C)c1ncccc1O,"[None, 94.5216806699864, 107.499194299002, None, None, None, None, None, 112.570722037003, None, 106.908080820996, None, 89.2148370570087, None, None, 106.901178222014, 112.125190647022, 112.781565061006, 89.0334869560029]"
CC(=O)c1ncccc1O,"[None, None, 100.03246470802, None, None, None, None, None, 122.058658117018, None, 94.2556168540161, None, None, 107.406322967022, 111.774413116016, 113.316202729011, 103.209542775024]"
CC(=O)c1ncccc1N,"[None, None, 97.769039744956, None, None, None, None, None, 112.930284694022, None, 94.4520271710196, None, None, 107.182929763016, 111.630086046024, 111.508976809008, 104.572492323007, None]"
CC(=O)c1ccncc1N,"[None, None, 100.584672628017, None, None, None, None, None, 110.209405670008, None, 95.8319194620313, None, None, 110.095199032011, 108.415357439043, 105.162350783052, 98.4687122800443, None]"
CC(C)(C)OCC(=O)O,"[84.5216972459797, None, None, 85.0500598240012, 77.6536112409845, 87.0141629940361, None, 110.26274393498, 98.6481798540192, None, None, None, None, None, None, None, None, 82.518061009009, None, None]"
COC(=O)N(C)CCN,"[89.4049722839924, 98.2829696160139, None, 98.0784016819953, 91.2686740139954, None, None, 88.1656420090181, 97.9710976430165, None, None, 91.8233919700216, None, None, 94.6522025420492, None, 91.6665147200253, None, 98.8232548650052, None]"
COC1CCCCCCC1,"[84.9264405509923, 81.9752657239883, None, None, None, None, None, None, None, None, 94.2229863860271, None, None, 89.1953842780221, None, None, None, None, None, None, 91.5146575420164, None, None, None, None, None, None, None]"
COC(=O)N(C)CCCN,"[None, 98.7372861320439, None, 98.2440640580407, 92.0354900120212, None, None, 81.9225549680144, 86.3916740660382, 97.538743942038, None, None, 91.9708565850417, None, None, 92.5632250810442, None, 97.584552099065, None, 90.0933496570379, None, 97.8769712930402, None]"
C=CCCCNCCC,"[None, 99.1376368739962, 74.3472663200211, 80.8363368890102, 83.1010168700353, 82.0022486110272, 80.4441437640017, 89.2612727230342, 109.537971040027, None, 105.713303685016, 83.9343488220358, None, 97.48540567703, None, 89.8900367410161, None, 92.2193501490207, 90.3154878430121, None, 97.1867113930351, None, 100.148553873012, None, None]"
C[C@H]1C[C@@H]2CCN1[C@H](C)C2,"[None, None, None, None, None, None, None, None, None, None, None, 97.9171318690101, None, None, None, 97.011008873015, None, None, 97.0863099530032, None, 96.7844781240162, None, None, 97.9177593780085, None, None, 97.0135189090086, None]"
CN1CC[C@H](O)C1,"[80.4096307689818, None, None, None, None, None, None, 91.8855153610431, None, None, 89.9383549340368, None, 97.097605115046, None, None, 105.931049308037, 88.8897873950446, None]"
CN1CC[C@H](N)C1,"[78.4411350360293, None, None, None, None, None, None, 91.0220629770473, None, None, 89.3635566900256, None, 97.5669818470381, None, None, 98.8031745770202, None, 88.9694810380575, None]"
CN(C)C[C@@H]1CO1,"[79.8963284070293, None, 77.6573762950463, None, None, None, None, 91.9407361530464, None, None, None, None, None, 90.667520392015, None, None, 102.347972918024, None]"
C/C=C/N(C)C,"[100.936077668003, None, 95.7660310169836, None, None, 84.027847662996, None, None, 107.346709611994, 105.309187889002, None, None, None, None, None, None]"
CC(=O)Nc1cc(C)on1,"[89.9465125509449, None, 92.8594093290098, 118.223323108999, None, None, 112.734501885982, None, None, None, 97.0932125520214, None, None, 103.074628340008, 122.809158881014, 89.9829080730314, None, None]"
CN(C)CCNCCN,"[78.2522548269712, None, 78.7002962529814, 73.6940294510296, 81.3069686389634, 84.7670532649666, 75.1736956730034, 87.850632490993, 91.7374232370247, None, None, None, None, None, 89.8348159490129, None, 87.9071083010288, None, 93.6751710290191, 90.2301466190135, None, 90.439107116021, None, 99.1301067660152, None]"
CCC[C@H](C)CCO,"[87.1371547579752, 86.1984012939555, None, None, None, 84.2110802909792, None, 100.046897415019, None, None, 95.0418856309928, None, 95.9536562080093, None, None, 98.6155493859946, None, None, 95.3004193390178, None, 91.8710826540082, None, 101.939464559021]"
CCc1cnc(CC)cn1,"[79.576926326051, 99.1583446710153, None, None, None, None, None, None, None, None, 100.566474867063, None, None, None, None, 105.821235232994, None, None, None, None, None, None]"
O=C1CO[C@@H]2C(=O)CO[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 79.6007716679908, None, None, None, None, None]"
C=C(C)C(C)(C)OO,"[None, 98.7423062040313, 92.8054435550034, 75.4460345789936, None, 59.3541937830294, 45.1022093750214, 109.603859485038, None, 87.2689316480349, None, None, None, None, None, None, None, None, None]"
C=C(OC)OC(C)=O,"[None, 101.426789705995, 55.5841197110241, 102.571993630957, 58.9852184909979, 93.3695741460059, None, 114.654051917022, None, 96.8007933580107, None, None, 97.7483319480082, None, None]"
CC(=O)n1nccn1,"[94.4294368470052, None, None, None, None, None, None, None, 96.1720293400287, None, None, 117.562556132027, None]"
CC(C)CCCC(C)(C)O,"[87.1227220510117, None, 85.624230559014, 86.3025677880135, 87.2965420440008, 83.6143192320234, 85.4184076070343, None, 96.4895488940117, None, None, None, 95.0324729960165, None, None, None, 97.3442161520298, None, 94.3240153350217, None, 96.0772754810182, None, None, None, None, None, None, None, 104.12947096902]"
CC(=O)ONN,"[None, None, 68.5773210649999, 49.2657315900321, 62.6674413029753, 97.5042309470181, None, None, 76.9802940840436, 84.5116571020407, None]"
C=CN(CC)N=O,"[None, 85.3776195219946, 84.3704675770048, 82.6423077909806, 36.8849790200081, None, 110.781066369027, None, 109.780189514021, 93.2446998550358, None, None, None, None]"
CCCCCN(C)N=O,"[89.4890584899941, 87.700657840015, 86.6828382420165, 78.3225358350077, 69.0485803240229, 68.8402473360495, 45.3914910240044, None, 100.202519647019, None, None, 96.6941168280303, None, 97.3423336250345, None, 95.9498911540188, None, 88.6732967900205, None, 89.1878541700412, None, None]"
CN(CC(=O)O)N=O,"[74.5480692000135, 64.6215043289642, 83.7216232709665, None, 111.540352259, 45.2622241699741, None, 92.3768549080154, None, None, 83.6174567770155, None, None]"
CC[C@H](C)NN=O,"[90.523193321987, None, None, None, 48.0433440579794, None, 100.649933563995, None, None, 97.6937386650034, None, None, 101.261127330021, None, None, 81.2354326130014]"
COC(=O)C(C)(C)N,"[None, 99.0466480690119, None, 85.5595971319988, 68.9739067529974, None, 79.1740655480337, None, None, None, None, None, None, None, None, None, 101.428044724028, None]"
CONC(=O)CN,"[56.1463677749957, 63.5509739749918, None, None, 81.1224809930012, 84.2236304710189, 97.3686890030037, None, None, 87.1672751900062, 77.6165882099709, None, 98.6757902499852, None]"
NCCC1CCNCC1,"[86.1914986950086, 81.7481074659911, 87.5820586389934, None, None, None, None, None, None, 98.3419554620076, None, 89.9772604920099, None, 97.828025591021, None, 96.1030033500246, None, None, None, None, 94.9621919880156, None, None, None, None]"
C=CC1OCC(C)(C)CO1,"[None, 96.418012868014, None, None, None, 89.6685260640047, None, None, None, None, 109.790857166994, None, 109.079261961008, 80.9304632390223, None, None, 100.988788423995, None, None, None, None, None, None, None]"
COC(/C=C/C#N)OC,"[None, 66.1551363250158, 98.0238083989905, None, None, None, None, None, None, None, None, 70.1768415060279, 108.843318577033, 103.717197556027, None, None, None]"
OC[C@@H]1OC=C[C@H](O)[C@@H]1O,"[96.9093524149506, None, None, None, None, None, None, None, None, None, 107.192342397956, 93.9111144129584, None, None, 109.174015820018, 114.101216487991, None, 106.991539517964, None, 106.434939035014]"
CCOC(OCC)[C@@H]1CO1,"[None, None, 87.7608987040056, None, None, None, None, None, None, None, None, None, None, None, None, 93.5126461980371, None, None, None, None, None, None, 103.55028016202, None]"
C=C[C@H](O)CN,"[None, None, None, None, 90.3305480590097, 109.50847811703, None, 105.767269459023, None, 104.726859537046, 92.911492576021, None, 98.7893693790194, None]"
C=C/C=C/N1CCCC1=O,"[None, 116.325108383976, None, None, None, None, None, None, None, None, 110.288471803986, None, None, 108.904814458984, 111.141256535009, None, None, 96.336436698006, None, 92.5569499909887, None]"
CNC(=O)N1CC1,"[96.4280530119887, 100.323628883998, None, 86.3640636700009, None, None, None, 92.6247209629247, None, None, 106.099849229004, 103.887880004024, None, None, None]"
COC(=O)[C@@H]1C[C@@H]1C(=O)O,"[95.3945456889941, 100.687584103971, None, None, None, None, None, None, 110.230740976061, None, 98.6833203580375, None, None, None, 109.053534092037, None, None, 112.678653585016]"
O=C1O[C@H]([C@H](O)CO)[C@@H]1O,"[None, None, None, None, None, None, 98.433571776026, None, None, None, None, None, 108.880969116973, 94.767036689009, None, 105.449749905004, None, 105.054419235003]"
CCCNN1CCOCC1,"[89.2562526509755, 80.6374165359774, 65.9474308459338, 63.4963806919869, None, None, None, None, None, None, 100.161104053016, None, None, 97.1641210690208, None, 90.5846892040101, None, 79.4784074129787, 92.9127475940179, None, 95.7785811970233, None, None, None, None, None]"
C=C1COC2(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 113.407191533996, None, 83.6883652940148, None, None, None, None, None, None, None, None, None]"
CC/C=C/C#N,"[73.6306510419934, 103.207032738977, None, None, None, None, None, None, 80.2627936629958, None, 108.124820771992, 105.651807802993]"
COCC#CC(C)=O,"[85.2860032079049, 70.102167935038, 119.289460900018, None, None, 83.7605288290466, None, None, None, None, 76.8930703330498, None, 94.681067956012, None, None]"
C[C@@H]1CCC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 111.344569450995, None, None, 100.44222808502, None, None, None, 97.9472523010054, None, 97.391279327018, None, 98.13927005502, None, None, None, 98.2515941660217, None]"
CC(C)=C[C@@H]1OC1(C)C,"[98.0495362680325, None, None, None, None, None, 94.283227249982, None, None, 86.4770152900368, None, None, None, None, None, 107.117041318039, None, None, None, None, None, None, None]"
CC(C)=CCCN,"[98.3959212359784, None, None, 99.143911964016, 66.288168233001, 87.1766878250181, 87.3072096970096, None, None, None, None, None, 106.465686976007, 82.9629648900271, None, 89.2160920750055, None, 98.3337978450282, None]"
COC(=O)NCCO,"[94.3127201730146, 102.356130535003, None, 103.902940220021, 100.402067509014, 82.7722021540094, None, 98.3877636190346, None, None, 107.632226207023, None, None, 91.4669668580298, None, 103.753593078042]"
CNC(=O)OCCO,"[99.0886911720485, 105.373821315946, None, 101.808315178031, 95.8739625650322, 88.3112240969716, 98.2603792920352, 93.5214313240506, None, None, 108.304915855036, 97.8073177940377, None, 95.7315180220351, None, None]"
C=C(C)CCN,"[None, 98.2974023229953, 96.5121392179904, 69.1056836429857, 86.2316592709963, 110.431543856, None, 88.0464152989981, None, None, 86.2460919779956, None, 89.9760054739953, None, 98.5107553829916, None]"
O=C1N=CN=C2NON[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.951507758978, 78.6682932939909, 83.3112323849682, None]"
COCC(C)(CN)CN,"[82.1239853569695, 85.4259377150153, 84.1759397869966, 87.9472688770344, 80.175569912002, None, None, None, 95.0889488060166, None, None, 94.0629715910031, None, 99.822876702014, None, None, None, None, None, None, None, None, None, None]"
CCCC(C#N)CCC,"[None, None, 81.2341775950045, None, None, None, None, None, None, None, None, None, None, None, None, 89.4739982739964, None, None, None, None, None, None, None]"
C=c1ccc(=C)o1,"[None, None, None, None, None, None, None, 113.877195775022, None, 116.968932618027, None, None, None]"
C[C@@H]1C=NNC1=O,"[None, None, None, None, None, None, None, 101.376588986015, None, None, None, 110.626699155024, 102.483514862038]"
CCCCOC(=O)C(=O)O,"[89.4118748829749, 88.8351941120041, None, 96.1783044300128, None, None, 86.3904190480414, None, 108.355116575017, 100.366299495997, None, None, 97.0003412200062, None, 98.0645964840301, None, 95.7804637240185, None, 112.435180092988]"
CN[C@H](C)[C@H](N)C(=O)O,"[84.8699647410278, None, None, None, None, None, None, 108.163098821002, 91.4732419480139, None, None, 95.2238632410327, None, 96.0747654450246, None, None, None, 100.221344917042, None, None]"
C1=C[C@@H]2C=CC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 107.346082103032, 107.728862593028, None, 112.280185370023, 111.174514512032, 84.1709197150093, None, None, 96.7280023140161, None, 83.5026226300201, None]"
CC[C@H](C)C[C@H](C)NN,"[88.7667956310341, None, None, None, None, None, None, 66.6257680750404, 99.1526970900295, None, None, 96.9231576130228, None, None, None, None, None, 97.3919068360164, None, None, 99.5191623460317, None, None, 77.3536619390284, 79.0209533520279, None]"
NNC[C@@H]1CC=CCC1,"[67.224411661027, 67.5958969890166, None, None, None, None, None, None, None, 80.2031803080393, None, 77.508029153031, 90.5263308670148, None, None, 83.8326923640428, None, 107.774043241021, 108.096582867027, 83.4091237890421, None, 97.4308123940252, None]"
C[C@H](NN)C1CCCCC1,"[None, None, 66.5109339280449, None, None, None, None, None, None, None, 97.9579199540141, None, None, None, 76.9978643360349, 78.9061192050325, None, 94.1351351260349, None, None, None, None, 97.5224287080435, None, None, None, None, None]"
CCC[C@H](C)C[C@H](C)NN,"[88.1926248959856, 86.9765124539884, None, None, None, None, None, None, 66.610707859007, 100.151063909006, None, None, 96.1701468130334, None, 96.9953211480189, None, None, 99.1388918920287, None, None, 95.2458260560129, None, None, 99.4827668240166, None, None, 77.3254240340283, 78.9983630280136, None]"
C[C@H](O)C(C)(C)N,"[None, None, None, 83.6205943220433, None, 88.8584119450882, 100.038739798075, None, None, None, 105.485517918092, None, None, None, None, None, None, 99.9672037720776, None]"
CCC[C@H](O)[C@H](C)N,"[88.2390605620111, 87.6203366880037, None, None, None, None, None, 99.965321245011, None, None, 96.156969124031, None, 97.2513448200146, None, None, 105.705146068037, None, 101.131232967028, None, None, 99.6973749020098, None]"
CC1=NN[C@H](O)C=C1,"[101.799530052017, None, None, None, None, None, None, None, 86.6451877020045, None, None, 92.0593353540323, None, 109.765129298024, 110.939826146018, 110.248938737015]"
O=C(NCO)N(CO)CO,"[None, None, 98.6569649800327, 94.4984628369737, None, 93.552806774007, 95.073888590019, None, None, 107.765885624006, 95.898435416006, None, None, 95.3537576040258, None, 104.810945743047, None, None, None]"
Cc1ncoc1CCO,"[110.414601113025, None, None, None, None, 112.58201719901, 72.5080374410277, None, None, 90.8005523000358, None, None, 116.354601307009, 85.3826395940176, None, 94.0485388840395, None, 102.831154848016]"
CN(C)CCCCO,"[80.3161319279682, None, 83.7856291890189, 83.0087730470185, 91.7273830929787, 90.1115474180276, 98.8169797749497, 93.4360901000163, None, None, None, None, None, 92.2482155630192, None, 95.5947210600238, None, 96.9313152300378, None, 90.7315263100318, None, 107.168497056016]"
C[C@H](OCC(=O)O)C(=O)O,"[None, None, 81.6326458099972, 91.4525341510306, None, 110.561438219082, None, None, 110.117789355989, 102.123324696056, None, None, None, 85.0343720990408, None, None, None]"
C=CC(=O)O[C@H](C)O,"[None, 103.811951415073, None, None, None, None, None, 110.813069328124, None, 111.925642785133, None, 99.549282778134, None, None, 103.410345655124]"
CCn1ccccc1=O,"[84.7501105220094, 84.8134889309921, None, None, None, None, None, None, None, 101.660850563011, None, None, None, None, 110.734003194039, 114.996044322015, 109.719948650031, 114.247426085014]"
NCC1CCC(N)CC1,"[87.0154180120329, 80.499992065039, None, None, None, 87.6579872280157, None, None, None, 98.2773220350281, None, 90.626732307011, None, 96.7210997150335, None, None, None, None, 89.5022361790322, 99.9345733040173, None, None, None, None, None]"
CCO[C@@H]1C[C@H](O)C1(C)C,"[87.5205627569703, 83.5390181519639, None, None, None, None, None, 88.3965653209701, None, None, 101.340193464, None, None, 93.7209791860104, None, None, 101.022046400983, None, None, 100.870189223009, None, None, None, None, None, None]"
CCc1cnccc1C#N,"[78.7649296799966, 105.78421220198, None, None, None, None, None, None, None, None, 100.617930605004, None, None, 86.7267638720126, None, 106.425526400002, 107.085665868011, 113.806287257987]"
CNc1cc(C)cc(C)c1,"[75.9154113109856, 101.407336927044, None, None, 102.004097986036, None, None, None, None, None, 90.6819530990499, None, None, 89.9050969570138, 111.842811597022, 89.8473661290169, None, None, 111.992158739037, None, None, None, None]"
CCCC#C/C=C/CCC,"[91.3395825309947, 73.7442301709742, 120.302260425994, None, 137.63092146101, None, 101.825257920988, 69.5204670919729, 89.6553483749666, 100.398929964022, None, None, 98.4379643390149, None, 84.2405732140118, None, 99.283218962021, None, 79.3303152890316, None, 97.2538548560082, None, 99.7908737430234, None, None]"
CCCCCOCCOC,"[89.3911670860629, 87.2814818280032, 88.6463139030173, 85.771067665, 85.1328910120061, 85.3474990899993, None, None, 83.7473511399729, 100.178674305043, None, None, 97.1026251870334, None, 97.0348542149904, None, 98.2340239140304, None, 93.7140765870279, None, 94.800294666032, None, 94.8912834709806, None, 95.4271761569831, None, None]"
CCCCOCCOC,"[88.9738736010107, 88.3651898710137, 85.8551538710017, 85.0701401120218, 86.760021849, 82.4929606490367, 85.4711183630082, 83.8213972020357, 100.253347876069, None, None, 96.8102059930582, None, 98.2641443460257, None, 93.6827011370714, None, 94.8429652779956, None, 94.8793608000464, None, 95.4453739180441, None, None]"
CCOCCCCOCC,"[87.2865018999549, 86.9953377240122, 87.0712663129276, 86.5096457579901, 90.7108185130127, None, None, None, None, 101.301915415025, None, None, 93.5766521159825, None, 94.714325933035, None, 98.654454944039, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)CN(C)N=O,"[90.8124749710057, None, 101.413612016993, None, 82.6579955159767, 64.9998922559719, 72.6341667500302, 48.3577260669704, None, 101.603119735014, None, None, 96.5002165471275, None, 83.9908246318932, None, 92.1760520279873, None, None]"
CC(C)[C@@H]1CNCCN1,"[88.1512093019832, None, None, None, None, None, None, None, None, None, None, None, 93.8985642330258, None, None, None, None, 90.4428721700115, None, 93.4982134910378, 90.5388810470188, None, 91.8026841730383, None, 92.6071507110403]"
CCCC(C)=C1C=CC=C1,"[89.3836369780106, None, 97.2638949999829, 99.0842986089882, None, None, None, None, None, None, 100.257740439022, None, None, 96.4286805209871, None, 78.3589313569872, None, 80.1805899839893, None, None, 114.098706451997, 114.320217129009, None, None]"
CC(=C1C=CC=C1)C(C)C,"[None, None, None, None, None, None, 94.2192213320009, None, None, None, 80.1856100560123, None, None, 113.653175062017, 114.278174026008, None, None, 79.0906068509947, None, None, None, None, None, None]"
c1cn2nnnc2cn1,"[None, None, None, None, None, None, None, None, None, None, 110.753455973025, 117.086904310015, 107.831774069018]"
O[C@@H]1CCCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 102.273299347034, None, 95.7654035080209, None, 94.8247675170059, None, 95.5884459700396, None, None, None, None, None, None, None, None, None]"
C1=NCOc2cnccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 71.4902178429935, None, 107.33666946802, 107.254465789013, 112.448357782026]"
C1CC2(CC2)O1,"[None, None, None, None, None, None, None, 94.759506581028, None, 98.8452176800211, None, None, None, None, None]"
CCCCNCC,"[89.108160527064, 87.4684795100661, 80.5414076590771, 82.5626141480392, 82.4113844790643, 82.2030514910909, 100.167379143072, None, None, 96.9972036750855, None, 97.3906518180909, None, 90.1987711690571, None, 92.9936962550632, 90.1906135520777, None, 100.302293578088, None, None]"
CC(C)(C)c1cnccn1,"[74.5643844339723, None, None, 94.4796375669855, None, None, None, None, None, None, 100.095843117003, None, None, None, None, None, None, None, None, 104.339058975026, 107.274546077034, 106.274924240025]"
CC(C)OC(=O)CC#N,"[None, None, 97.7175840070145, 103.246565805966, None, 82.5845769629837, None, None, None, None, None, 97.4665804070062, None, None, None, 89.9276872809924, None]"
C/C=C\OC(=O)CC#N,"[105.224474174002, None, 107.885739843025, 74.9691277389849, None, 83.3890435009858, None, None, 86.2002838210221, None, None, 109.317715381012, 112.652925716045, 89.3302987130382, None]"
C#CCC(C)(C)C,"[None, 126.077225753003, 76.1519822039947, 87.9158934270066, None, None, 131.47129311701, 89.2725678850413, None, 101.133743003022, None, None, None, None, None, None, None, None]"
O=CCNCC=O,"[None, 75.0833343770176, 76.6276340259709, None, None, None, 88.0909684380283, 74.417547328022, None, 95.5639731189944, None, None, None]"
Nc1cc(C(=O)O)ccn1,"[108.247185027004, None, None, 106.217193412028, None, None, None, None, None, None, 97.9265445039863, None, 113.356990814015, 113.398406408018, 114.55992556701, 106.305672180983]"
CCC[C@H](C)CN,"[88.5176745579854, 86.7644144119889, None, None, None, 86.4901929790035, 99.2744338360075, None, None, 96.3514969140036, None, 96.4700961150252, None, None, None, None, None, 90.0971147110284, None, 97.8393207530282, None]"
OC[C@@H]1CC/C=C\CCC1,"[98.7084207180098, None, None, None, None, None, None, None, None, None, 102.169132853047, 94.6164345290325, None, None, 96.1281037100326, None, 89.1571062290475, None, 106.872312808015, 106.510240115037, 87.2827368460357, None, 96.6621138690398, None, 94.4332019010314, None]"
C1=c2ccncc2=NC1,"[None, None, None, None, None, None, None, None, None, None, 115.540722133995, 111.414222949998, 108.598590067008, 104.188456815014, 62.3806696899859, None]"
C1=C[C@@H]2CC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, 107.722587503009, 107.446483542992, None, 98.8163522660226, None, 99.3541274790203, None, None, 96.3816173459989, None, 84.2976765330103, None]"
C=C(C)/C=C/C(=O)OCC,"[None, 100.661856235, 114.455131564025, None, 105.665613000994, None, None, 94.9232864300068, None, 111.187692201035, None, 91.0754012420196, None, None, 109.773286915039, 111.118038702032, 95.4899270570387, None, 101.462557719048, None, None]"
C/N=N/C(C)(C)OC(C)=O,"[53.3420300539777, None, None, 73.1851196520304, None, 77.8738668999634, None, 94.0359887040355, None, 85.8181308400238, None, None, None, None, None, None, None, None, 97.4289298670299, None, None]"
COC(=N)C#N,"[None, None, None, None, None, None, None, None, 101.397296783034]"
CC(C)OC(=N)C#N,"[88.9776386550012, None, None, None, None, None, None, None, None, None, 98.5879389900286, None, None, None, 100.653698618021]"
C=CCn1nc(C)cc1C,"[None, None, 77.4502983249984, None, None, 108.186316654015, None, None, 111.439950819004, None, 109.546128657006, None, 106.863527682002, None, None, 91.2655364690033, None, None, 118.508839703992, None, None, None]"
CC(=O)Nc1cn(C)cn1,"[91.0433982829578, None, 89.8969393399987, None, None, None, 76.1795925999607, None, None, None, 96.707294516997, None, None, None, 119.71051943899, 93.7536096539994, None, None, 116.166976115983]"
CCOC(=N)C#N,"[None, None, None, None, None, None, 101.731759079974, None, None, 96.4330730840473, None, 100.996318532048]"
CC1(C)COC(C)(C)O1,"[85.9743805810217, None, None, None, None, 86.0521916969679, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@@H]1CC=C(C(=O)O)CC1,"[None, None, None, None, 107.147789259033, None, 110.196855490004, None, None, None, 105.829392850044, None, None, 81.2253924690267, None, 110.430916347019, 112.918362023017, 85.0877103640131, None, 98.372703403037, None]"
C1CCC2(CC1)CCN2,"[None, None, None, None, None, None, None, None, None, None, 97.6240851660009, None, None, None, None, None, None, None, None, None, 100.546394579006, None, 93.0997452760094, None, 93.3532589120114]"
CN(C1CC1)C1CC1,"[74.5028885520206, 86.5146658300131, None, None, None, None, None, None, None, 92.8016785010486, None, None, 98.4756148790268, None, None, None, None, None, None, None, None, None]"
C1=CC[C@@H]2CCCCC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, 109.696730817018, None, 73.7410926260178, None, None, 96.8058134300337, None, 97.8242605370306, None, 98.0708715740143, None, 76.4895820460341, None, 109.92577160201]"
O=C(O)COCCO,"[None, 108.686441327001, 87.8970681570185, 78.4976108459938, 87.6284943049831, 85.6512134460172, None, None, 84.1163264320044, None, 92.9428680260131, None, 89.1320058690395, None, 107.311569108012]"
CC1=NC[C@H](O)CN1,"[99.9935591500111, None, None, None, None, None, None, None, 95.2502186190018, None, None, 85.5388893350154, None, None, 104.002086642021, 90.7296437830009, None, 98.0005905660134]"
CC(=O)C1(C)CCCC1,"[None, None, 77.6140781739773, 74.591994829974, None, None, None, None, None, 94.4727349680029, None, None, 99.6183087679954, None, None, None, None, None, None, None, None, None, None]"
C=CCO[C@H](C)CN(C)C,"[None, 94.843592786994, 70.9285972880204, None, None, None, 78.7354367569997, 78.4844331569914, None, 109.59695688602, None, 106.965811649029, 78.34198861403, None, None, 101.990920297033, None, None, 89.6760561720213, None, 91.547288010041, None, None, None, None, None]"
C[C@@]12CCC[C@H](O)[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, 97.8399482620266, None, None, 93.9343322460068, None, 94.8900284530195, None, 95.2295108220184, None, None, 103.897920147998, None, 105.835667940028, None]"
C=CCOC[C@H](C)N(C)C,"[None, 95.6744147030009, 69.1376866020119, 84.7676807740007, None, None, None, 78.3633239199761, None, 109.637117462026, None, 107.11453128201, 79.5204505160152, None, 93.7542371629978, None, None, 100.058192577026, None, None, 90.4077316660289, None, None, None, None, None]"
O=C(O)CCCCO,"[None, 110.695725145028, 95.1153041840571, 83.9374863670636, 88.1449342120704, 85.5464194429964, 94.1319975810428, 108.749819736055, 97.094467570054, None, 93.8515010580733, None, 97.5914546980476, None, 89.4714882380741, None, 103.49192182506]"
CCCC(C)(C)OO,"[88.839586674993, 87.6699098989856, 85.4039748999994, 87.6134340890212, None, 71.3270655030131, 44.6265575530095, 99.9031978540252, None, None, 96.835933862029, None, 96.9859085130427, None, None, None, None, None, None, None, 81.6238606840194]"
C=CCC/C=C/CCC=C,"[None, 99.7965213240092, 60.9800696019908, 100.19185199401, None, None, None, None, None, 109.351600866998, None, 106.035843311022, 84.4269433870049, None, 84.1138163960108, None, 106.457529358992, None, None, None, None, None, None, None, None]"
CCCCCC(C)(C)OO,"[89.2411924349778, 87.3467427639811, 87.4264364069939, 87.8650651979566, 85.3807570669867, None, None, 71.41303423601, 44.6660906199811, 99.9201405970181, None, None, 96.6501911979985, None, 97.152825906978, None, 96.9714758060078, None, 95.8413320970075, None, None, None, None, None, None, None, 81.6815915120163]"
C[C@@H]1CC(C)(C)C=CC1=O,"[None, None, None, 68.9092733259822, None, None, None, None, None, None, 100.636755874992, None, None, None, 97.6523230710009, None, None, None, None, None, None, None, 106.84219237602, 111.106116031027]"
CC1=CC(C)(C)CCC1=O,"[104.542371890976, None, None, 68.385303311021, None, None, None, None, None, None, 89.5524368990124, None, None, 106.874822844009, None, None, None, None, None, None, 97.4741105150229, None, 89.8925467770098, None]"
C[C@@H]1[C@H](O)C(=O)OC1(C)C,"[None, None, None, None, None, None, None, 87.1082893440124, None, None, 101.20716155605, None, None, None, None, 106.267394132044, None, None, None, None, None, None]"
C#CCC(OCC)OCC,"[None, None, 76.5899834859946, 88.6990246589912, None, None, None, None, None, 131.636327984021, 90.4560498590139, None, 95.1774275750072, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@H](C(C)(C)C)C1,"[None, None, None, None, None, 85.9317099689154, None, None, None, None, None, None, None, None, 95.3462274960091, None, 94.1727856660112, None, None, 99.5103772200182, None, None, None, None, None, None, None, None, 94.7036582800263, None]"
NCc1cnc[nH]1,"[75.9693770850277, 105.025553821005, None, None, None, None, None, 101.193983867012, None, 82.9767700880279, None, 115.471696144027, 115.155431607969, 94.8617905480194]"
COCC1(C)CC1,"[84.4420036030382, None, 92.7282599480199, 98.1831956850161, None, None, None, 95.2113130610287, None, None, 94.8523779130432, None, 98.4787524240546, None, None, None, None, None, None]"
C=Cn1cccc1,"[None, 96.1814419749692, None, None, None, None, None, 111.164474368022, None, 108.21643708601, 118.239010833995, 117.800382042997, None, None]"
C[C@]12CCCC(=O)[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 98.6456698180255, None, None, 97.5318413430198, None, 94.2298889850453, None, 89.9471400600503, None, None, 100.932940123029, None, 101.46569526404, None]"
C[C@H](N)C(=O)OC(C)(C)C,"[None, None, None, None, 100.053800014002, None, 88.0250799929806, None, None, 101.028321491038, None, None, None, 100.990043442028, None, 102.175407943031, None, None, None, None, None, None, None, None]"
O=C(OC[C@@H]1CO1)[C@@H]1CO1,"[None, 100.007991856975, 92.1070260379476, None, None, None, None, None, None, None, None, 98.3024223950004, None, None, 103.799401234962, None, None, 103.616796115995, None]"
C=C1CC=CCC1,"[None, None, None, None, None, None, None, 110.356870284992, None, 76.6834823270083, None, 108.217692104007, 108.008731606999, 83.9425064390152, None, 84.295794006015, None]"
CCOC1=NCCCCC1,"[89.5637320610196, 79.8724830649825, 101.054049359973, None, None, None, None, None, None, None, 101.210299101007, None, None, 95.8463521689949, None, 88.2591408500317, None, 98.1932358289907, None, 97.0568170299707, None, 97.8468508610449, None, 94.3604108570012, None]"
CC(C(=O)NN)C(=O)NN,"[82.3141205839888, None, None, None, None, None, None, None, None, 100.783592981014, None, None, 87.6316318500466, None, None, None, None, None, None]"
CC1(C)C[C@H](O)C(=O)O1,"[87.9322086610011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.9126104890014, None, None, 106.964556630996]"
C=COC(=O)C(=O)OC=C,"[None, 106.86792024499, None, None, 87.3122297689969, None, None, None, None, 113.444842074007, None, 112.53558153302, None, None, None]"
CC(=O)N1C[C@@H]1C,"[89.620207870984, None, 85.8313085289905, None, None, None, None, 96.128731219031, None, None, 103.946238341019, None, None, 98.8119597030337, None, None]"
O=CC1=CCCOC1,"[None, 99.6954923749432, None, None, None, None, None, None, 90.0814269859966, 108.566587108018, 81.4324704390033, None, 95.0933413690055, None, 80.0977587959844, None]"
C[C@@H]1NC(=O)C1(C)C,"[None, None, None, None, None, 86.6847207689404, None, None, 99.2110554270249, None, None, None, 108.446105380037, None, None, None, None, None, None]"
CC1(C)NC(=O)C1(C)C,"[86.0616043319798, None, None, None, None, None, 84.9527959289971, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CN)CC[C@H](C)CN,"[None, None, 88.0721431680045, None, 87.8951856299876, None, None, None, None, 99.2995341960155, None, None, None, 89.3334362579946, None, 99.3942880549903, None, 94.9364641190092, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)O,"[86.0954898180013, 67.7527742389772, 68.0106804380037, 63.1606633769963, 100.877091821992, None, None, 94.6816954649926, None, 94.9383466460045, None, None, 71.0490790160015]"
C=CC(=C)CO,"[None, 112.83615834401, None, None, 84.4664764540121, 109.000195827029, None, 100.49870389502, 110.835032143033, None, 81.9394977110072, None, 103.57851806702]"
CC[C@H](C)[C@H](O)C(C)C,"[87.3178773500183, None, None, None, None, None, 86.7192337640316, None, 98.9173812150173, None, None, 95.9705989510022, None, None, 98.4561621000046, None, None, None, 102.391271039021, 94.7256210950065, None, None, None, None, None, None]"
CC(=O)NCCC(C)C,"[89.049802190033, None, 98.4203940869879, 96.7863606510114, 82.2469771210157, 86.6571103730101, 87.0160455210313, None, 97.3555113140369, None, None, 106.57361852402, 91.661494648038, None, 97.2438147120336, None, 94.2731871060074, None, None, None, None, None, None]"
CO[C@@H]1CCCO1,"[85.4140150440454, None, None, None, None, None, None, 95.8632949120234, None, None, None, 98.4291792130371, None, 96.8371888800258, None, 93.4411101720393, None]"
CCO[C@@H]1CCCO1,"[87.8148644779763, 86.5353736269964, None, None, None, None, None, None, 101.238537006007, None, None, 94.0133983800212, None, None, 98.4191390690268, None, 96.839071407021, None, 93.3287860610375, None]"
CCO[C@@H]1C=CCO1,"[88.1223438879847, 86.1940087309666, None, None, None, None, None, None, 101.308190505009, None, None, 94.2173388050057, None, None, 115.634220975009, 114.544865351012, 80.4108857870143, None]"
Cn1ncc2ccccc21,"[89.1150631259753, None, None, None, None, None, None, None, None, None, None, 92.5142793790251, None, None, None, 111.630713555022, 111.676521712013, 111.106116031027, None]"
CC1C2C=CC1C=C2,"[93.5935948590467, None, None, None, None, None, None, None, None, None, None, None, 99.6333689840644, None, None, None, None, None, None]"
NCCOCOCCN,"[88.7573829960222, 81.141306263025, 87.3680780699986, 90.462324948998, None, None, None, None, 103.188207469042, None, 91.2542413070318, None, 95.2815940690296, None, 96.4286805210228, None, None, None, None, None, None, None]"
Cc1ccc(N)c(C)c1N,"[103.79438116301, None, None, None, 103.914862891027, None, 103.217072883041, None, 104.71493686604, None, 88.6801993890388, None, None, 110.546378003013, 112.250692447026, 89.3880295410351, None, 88.1047736360291, None, None, 90.3085852440295, None]"
CCN=C(N(C)C)N(C)C,"[76.8805201530102, 75.9185488559777, None, None, 79.9760220499708, None, None, None, None, 100.691976666996, None, None, 84.2248854890157, None, 90.2132038760206, None, None, None, None, None, None, None, None, None, None, None]"
CCN(CC)C(=N)N(C)C,"[81.0967531240305, 80.6167087390297, None, None, 89.8831341420336, None, 90.1159399810165, 80.5671355280122, None, 99.7601258020654, None, None, 90.7045434230642, None, None, None, None, None, None, 95.6003686410452, 91.3753505440471, None, None, None, None, None]"
CN=C(N(C)C)N(C)C,"[75.9568269049881, None, 81.5799350539876, 80.0437930220137, None, None, None, None, 86.0885872190187, None, None, 90.1993986780198, None, None, None, None, None, None, None, None, None, None, None]"
CN1C=C(C=O)C=CC1,"[66.655888507, None, None, 109.458904906012, None, None, None, None, None, 89.9327073530154, None, None, 109.165858203039, 88.7322826360143, 111.605613195014, 111.121176247024, 71.8190325590194, None]"
CC(C)C(C)(C)CC(=O)O,"[86.0735270029497, None, 79.1684179670123, 83.8383399450286, None, 79.6635225680107, 93.5390015760062, None, 109.924516584014, None, None, None, 94.8887734350226, None, None, None, None, None, None, None, None, None, 91.8058217180303, None, 111.167611913014]"
C=CCOc1ncccn1,"[None, None, 71.736828880013, 107.488526645993, None, None, None, None, None, None, 109.826625180011, None, 107.257603334005, 81.7493624840236, None, 105.530071057015, 115.038087425016, None]"
O=C1C=CC(=O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 113.284827279019, 112.444592728, None]"
CC(=O)CCC(=O)N(C)C,"[None, None, 86.5247059740234, 83.5333705710138, 86.9821600350099, None, 94.3786086180266, 93.993945600999, None, 95.675042212035, None, None, None, None, 95.2602587630121, None, 91.4625742950052, None, None, None, None, None]"
CC1=CC[C@@H]2[C@H](C1)C2(C)C,"[100.790495580032, None, None, None, None, None, None, 95.1642498859692, None, None, None, 88.808838734035, None, None, 108.246557518005, 80.3726077380039, None, None, None, 82.3731064300183, None, None, None, None, None, None, None]"
C/C(=N/N)c1ccccc1,"[91.9583064049664, None, 63.8584533850002, 104.588180048003, None, None, None, None, None, None, 85.2257623440213, None, None, 86.9846700710035, None, 110.424641256999, 110.990654375033, 111.244795520033, None, None]"
COc1ccc(C)cn1,"[75.8683481360331, 104.775805238993, None, None, None, 104.945860178028, None, None, None, None, None, None, 113.49253275803, 110.461036779015, 89.6126777630387, None, None, 106.417996292021]"
COc1ncccc1O,"[67.2206466069652, 105.166115837007, None, None, None, None, None, 115.986253524012, None, None, None, None, 108.176904019003, 112.962287652977, 113.19572100103, 87.4477717130114]"
C=COC(=O)OC(C)(C)C,"[None, 104.945232668994, 79.6465798249821, None, 104.923897362976, 95.1586023050191, 88.6218410519721, None, None, 113.471824961011, None, 112.133975773, 102.353620499009, None, None, None, None, None, None, None, None]"
C=CN1C=CN(C)C1,"[None, 72.9303509980315, None, None, None, 55.7108765289894, None, None, 111.464423670014, None, 106.289356947024, 100.528824327015, 99.5404976520135, None, None, None, 81.7317922320323, None]"
CCCC(C)(C)C(C)(C)C,"[87.9378562418798, 85.0720226389814, 80.482421813012, 82.1723035500259, None, 75.1429477320097, 81.9771482510192, None, None, 100.128473584991, None, None, 96.1506940340112, None, 95.5733857540063, None, None, None, None, None, None, None, 99.6892172849947, None, None, None, None, None, None, None, None]"
CCC(CC)CCC(C)C,"[None, 84.7833684989968, None, None, 84.164017115991, 86.1475730650125, 84.9320881320137, 87.4716170549869, None, None, None, None, None, None, 94.338448042021, None, None, None, None, None, 94.7971571210399, None, 96.3904024720124, None, 94.841082751036, None, None, None, None, None, None]"
CC(C)C(C(C)C)C(C)C,"[80.4202984219905, None, 76.8190242710228, None, None, None, None, None, None, None, None, None, 89.0196817580377, None, None, None, 89.3302987130382, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC[C@H](O)C(=O)O,"[92.0875732589967, 89.3114734430144, None, None, None, None, 112.725089251005, 106.365913045009, None, 92.5625975720102, None, 97.3730815660282, None, None, 109.480867721028, 111.931290366012]"
CO[C@H](C)OCC(C)C,"[82.8587983960048, None, None, None, 84.6202161589807, 84.0937361079901, 89.4187774819932, None, 95.0996164590254, None, None, None, 102.352992990011, None, None, 93.7467070550168, None, 96.3119638470321, None, None, None, None, None, None]"
CN1CC(=O)OC(=O)C1,"[82.1365355369735, None, None, None, None, None, None, None, None, 93.5986149309984, None, None, 77.6755740560004, None, None, None]"
CC(C)N1CCN(C)CC1,"[80.0205751889653, None, 79.2945472759792, None, None, None, 82.9566897999716, None, None, None, None, None, None, 91.4744969660108, None, None, None, 90.1893585340095, None, 91.7757012859994, None, 91.9350885719893, None, None, None, None, None, None]"
N#Cc1nccnc1C#N,"[None, None, None, None, None, None, None, None, None, None, 108.552154401019, None]"
COC1CCC(=O)CC1,"[85.4422529489741, 86.709821128984, None, None, None, None, None, None, None, 94.9176388490211, None, None, 94.9634470060125, None, None, None, None, None, None, None, None]"
C[C@]1(C(=O)O)C[C@@H]1CO,"[None, None, None, 111.049012711992, None, None, None, 92.0831806960078, None, 98.5672311930096, None, None, 111.839674051994, 108.422887547024, None, None, 91.4964597810267, None, 108.064579908001]"
CC(C)=NN(C)C,"[89.6528383390086, None, None, 55.3262135119975, None, None, 88.0112747950512, None, None, None, None, None, 94.6082769120174, None, None, None, None, None]"
COCCOC[C@@H]1CO1,"[84.1062862879941, 85.456685656009, 82.9071165890255, 85.5947376359814, 81.9100047880104, None, None, None, None, 95.5922110240301, None, None, 94.8266500440011, None, 94.8448478050265, None, 93.4197748660219, None, None, 103.626836260005, None]"
c1cc2c(cc1[C@@H]1CO1)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.295623749012, 113.428526840013, None, None, 103.072118304014, None]"
O=C1CNC(=O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 79.9076235690008, None, 109.035336331011, None]"
COCCN1CCNCC1,"[84.2524958850173, 83.8295548189794, 77.2764783320092, 80.0601082559725, None, None, None, None, None, None, 95.6857098650437, None, None, 92.4113679029996, None, 89.2223671650254, None, 91.4368464259632, None, 91.5083824520322, None, 94.4143766309719, None, None, None, None]"
C#CC(=C)OCC,"[None, 133.621138951004, None, 89.5838123490045, 68.0439384149554, 90.2960350639898, 128.702723409008, None, None, 96.3665571300012, None, 101.626965076989, None, None]"
CCC[C@@H]1CC=CCC1,"[88.5496775170473, 87.7219931459968, None, None, None, None, None, None, None, 100.178046796045, None, None, 96.5190418170443, None, 97.4690904430355, None, None, 84.3472497440278, None, 107.716939922023, 107.998063954026, 83.5176828460177, None, 97.4615603350189, None]"
CC1=CC=CC(C)(C)C1=O,"[106.173267782032, None, None, None, None, None, None, None, None, None, None, None, None, 108.784332731003, 110.368792955998, 109.101224776023, None, None, None, None, None, None]"
CCCC1=NCCCO1,"[90.3631785270343, 81.830938653996, 99.5599504310001, None, None, None, None, None, None, 100.617303096041, None, None, 97.678050940043, None, 91.101129111026, None, 86.2492295230412, None, 99.0089975290356, None, 94.4237892660195, None]"
O=COCc1ccco1,"[None, 100.718332045, 79.0849592699733, 108.296758237986, None, None, None, None, None, 98.0664790110254, 84.4294534229986, None, 118.503192123006, 118.603593563002, 117.959141820024]"
CN1CCC[C@@H]1C=O,"[78.8157579090109, None, None, None, None, None, None, None, 90.5771590960291, None, None, 90.1209600530038, None, 96.21783749702, None, 95.710810225016, None, None, None]"
CC[C@@H]1CCC(=O)C1=O,"[89.354144054978, None, None, None, None, None, None, None, None, 99.4714716620094, None, None, 96.7436900390122, None, None, None, None, 87.7401909070222, None]"
C[C@@H]1CC(=O)C(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 101.513385948026, None, None, None, 88.6475689210141, None, None, 100.015521965027, None, None]"
CC(C)C[C@H](C)CCO,"[85.6781963330204, None, 84.6817120410037, None, None, None, 84.2895189160309, 93.5716320440308, None, None, None, 94.2393016200216, None, None, None, 96.0295847970316, None, None, None, None, None, 95.2031554440136, None, 91.9859168010394, None, 102.757736295023]"
CC(=O)CCCC(C)=O,"[85.4573131650074, None, 84.9979765770257, 84.4150207159994, None, None, None, None, 95.0268254150308, None, None, 89.9170196280194, None, 97.0141464180427, None, None, None, None, None, None]"
Nc1ncnc2c1CC=N2,"[109.751951609021, None, None, None, None, None, None, None, None, None, None, 100.836303737024, None, 106.666489856035, 80.7334254130204, None, 107.84934432101]"
CCCCNC#N,"[None, 88.2534932689747, None, 80.0243402429915, None, None, 100.412735162023, None, None, 95.8036815570313, None, 97.6767959219748, None, 93.2001467160413, None, None]"
C=CCC1=CCCCC1,"[None, 87.0129079760036, 85.6054052890259, None, None, None, None, None, None, 109.546128657042, None, 106.183307926042, 78.1600110040257, None, 108.008731607035, 83.0821916000115, None, 97.292760414017, None, 97.3548838050385, None, 84.8636896510437, None]"
CC(=O)OC[C@H](C)C(C)=O,"[95.0751436079801, None, 101.034596580987, 93.730391820951, None, None, None, 85.1579913719784, None, 97.1107828040128, None, None, 98.4122364700085, None, None, 100.981258316014, None, None, 94.3610383659996, None, None]"
CC(C)CNC#N,"[88.2440806339984, None, None, 80.4623415249914, None, None, None, None, None, 95.1937428090017, None, None, None, 93.6695234480333, None, 91.4770070020044]"
CCC[C@@H]1CC(=O)CCO1,"[89.3723418159677, 89.2361723629905, None, None, None, None, None, None, None, None, 100.166124125003, None, None, 97.2231069150145, None, 98.7165783350249, None, None, 91.3132271530256, None, 90.8061998810216, None, 95.1705249760247, None]"
Cc1cc(=O)c(C)c(C)o1,"[106.411721202037, None, None, None, None, 107.045505291934, None, 105.24329944399, None, None, 90.844477930032, None, None, 115.201239765032, None, None, None, None, None, None]"
O=C1NN=CC2=NN=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.135118550006, 109.703005907002, 112.919617041014, None]"
C[C@@H]1COc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.998828568041, None, None, None, 93.3771042540226, None, 113.380208647028, 110.991281884031, 111.867911957029, 111.066582964019]"
NN(CCO)CCO,"[60.7874243390135, 64.2399788569644, 77.1911371079393, 92.1603643029913, None, None, None, 75.3092376170179, None, 86.8654433610192, None, 87.3379576380033, None, 97.0950950790167, None, None, None, None, None]"
O=Cc1ccc(C(=O)O)o1,"[None, 104.546136945003, None, None, None, 112.238142267058, None, None, None, None, 91.217218276054, 119.77389784808, 119.275655702053, 114.450111492038]"
C#CC(=O)C(C)C,"[None, 114.055408331, None, None, 78.5616167640105, None, 131.168206270026, 83.9174060790073, None, None, None, None, None, None]"
CC[C@H](O)CCC(=O)O,"[90.2910149920382, None, None, None, 84.6434339919934, 92.6435462330198, None, 109.478985193997, 99.1043788970445, None, None, 97.5362339060444, None, None, 105.280949984038, 96.4468782820125, None, None, None, 110.088296433028]"
CC(C)(CO)CCCN,"[84.754503085034, None, 86.6840932600133, 99.1721498690161, 88.7780907930056, 90.0858195490212, 83.9607042000406, 90.1717882820182, None, None, None, None, None, None, 91.5353653390355, None, 106.070356306042, 94.4288093380425, None, 93.9362147730377, None, 90.3537658920224, None, 98.2873621790384, None]"
C1=C[C@@H]2CC=C[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 107.751452917007, 107.93782309, None, 85.0462947700107, None, None, None, None, None, None, 100.197499574996, None]"
CCOC(=N)C(=N)OCC,"[None, None, 105.610392209027, None, 109.003960881055, None, None, None, None, 101.467577791071, None, None, None, None, 100.312961230954, None, None, None, None, None, None]"
CCc1cnc(N)cn1,"[78.5409089670271, 100.120315967976, None, None, None, 107.491036682022, None, None, None, 100.555807214018, None, None, None, None, 106.310692253006, 95.2138230970224, None, 104.826633468008]"
CCc1cncc(N)n1,"[79.5373932589724, 98.8878882919847, None, None, None, None, 107.58077046901, None, None, 100.715822009007, None, None, 86.2661722659984, None, 108.209534487028, 105.438454743033, 96.6621138690041, None]"
CCCC[C@@H]1C[C@@H]1C(=O)O,"[88.3545222180049, 86.9112515179749, 83.6525972809981, None, None, None, None, None, 108.525799022978, None, 100.133493657014, None, None, 96.1331237820199, None, 94.6791854290168, None, 94.5028553999982, None, None, 105.303540308016, None, None, 110.361890357015]"
NC(=O)c1ccnc(N)c1,"[None, None, 97.9347021210014, None, None, None, None, 107.608380865011, None, None, 111.242912993002, None, 111.025794879015, 106.324497451007, 96.9193925589966, None, 110.537592877]"
NC(=O)c1cccc(N)n1,"[107.083783341016, None, 99.0786510279668, None, None, None, None, 107.662974148016, None, None, 118.067073368001, None, 115.387609937989, 110.589048615012, 112.602724995993, 97.2820927610083, None]"
CC(=O)CCC(C)(C)C=O,"[None, None, None, 83.6425571369878, 73.9287178170078, 74.1439534039994, None, 82.0606069479868, None, 95.6800622840223, None, None, 90.0582091530196, None, 97.4094770880077, None, None, None, None, None, None, None, 89.1000029100133]"
CC[C@H](O)CN,"[90.3449807660089, None, None, None, 90.5376260289863, 100.267780582996, None, None, 98.6707701779978, None, None, 105.238279372003, 93.1775563919913, None, 99.2311357150098, None]"
O[C@H]1CCCCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 103.508237059019, None, 94.6478099790246, None, None, None, 94.1652555580302, None, 94.4670873870172, None, 96.1870895560263, None, None, 102.782209146033]"
CCC[C@H](N)CCCN,"[88.2566308140024, 88.2145877109659, None, None, None, 88.8753546880097, 81.0264721159939, 87.1992781489967, 100.466700936029, None, None, 96.2354077490113, None, 98.428551704003, None, None, 101.337055919008, None, 95.9454985909942, None, 96.658976324012, None, 90.9775098380171, None, 99.7482031310242, None]"
NNCCN1CCCC1,"[66.2047095359977, 66.1432136540102, None, 76.9150331479944, None, None, None, None, None, 80.0086525179954, None, 77.5381495849906, 87.5801761119981, None, 88.8471167830097, None, 89.6842137890008, None, 95.8381945520155, None, None, None, None, None]"
CNC(=O)C(C)C(=O)NC,"[None, None, None, None, 81.8598040680301, None, None, None, None, None, None, None, None, 87.1911205320173, 100.632363312039, None, None, None, None, None, None]"
C[C@H](ON)c1ccccc1,"[None, None, 56.8516878909984, None, None, None, None, None, None, None, 101.738661678993, None, None, None, 82.3160031109841, None, 110.565203273001, 110.960533943002, 111.187064692001, None, None]"
CN(C)CC(=O)N(C)C,"[80.7215027419791, None, 76.790786365987, 76.0660134710334, None, 90.4535398230202, 91.9821517470132, None, 91.752483453058, None, None, None, None, None, 85.7999330790341, None, 91.7932715379907, None, None, None, None, None]"
Cn1nnn(C)c1=O,"[87.2005331669936, None, None, None, None, None, None, None, 94.7149534420334, None, None, None, None, None]"
C#CCOC[C@H](O)CO,"[None, 118.392123029966, 72.434618887999, 88.6099183810022, None, None, None, 98.8207448289759, 131.896744219006, 83.0420310240059, None, 96.177049412016, None, None, 106.113654427004, 94.2612644350018, None, 106.988401973007]"
CN(O)CCC(N)=O,"[67.4327446490004, 61.1783624460252, 68.1989331379922, None, 87.7646637579961, None, None, 95.4221560850314, None, None, 70.5081662580118, 91.4098635390313, None, 94.006495781003, None, 112.50734362802, None]"
C1CON=N1,"[None, None, None, None, None, 83.3162524570269, None, None, None]"
Cc1cccc(C#N)c1O,"[106.722338157037, None, None, None, None, None, None, None, None, None, 93.8471084950487, None, None, 111.089173288034, 112.543111641037, 113.006840792043, 90.8156125160335]"
COC(=O)N[C@H](C)OC,"[92.5839328780276, 103.827011630999, None, 105.873318480005, None, None, None, 86.4632100920003, 98.1668804510216, None, None, 109.23362917501, None, 102.064338850026, None, None, 95.8601573670313, None, None]"
CC1(C)C[C@H](N)C(=O)O1,"[87.5017374869822, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.674535232024, None, None, 99.8536246430077, None]"
C[C@@H]1[C@H](CO)OC(=O)[C@@H]1N,"[None, None, None, 96.3715772019529, None, None, None, None, None, None, 100.10713827901, None, None, None, None, 93.4555428790385, None, 104.998570934002, None, 99.8649198050505, None]"
CCCCN(C)CCCN,"[89.7206093109802, 87.0762863849862, 79.8586778669817, 77.8719843730038, 77.7853881310085, 78.345126159022, 80.4177883859969, 80.5062671550232, 86.9495295670209, None, None, None, 97.5688643740333, None, 96.9394728470529, None, 91.2511037620041, None, 91.0151603780291, None, None, 90.4177718100035, None, 96.448133300045, None, 90.913503920036, None, 97.6058874050112, None]"
N#Cc1cncc(N)c1,"[None, None, None, None, None, None, 108.237144883029, None, None, 108.842691067998, 105.874573498002, 95.1586023050191, None, 113.28859233301]"
O=C1NC(=O)[C@H](CCO)N1,"[None, None, None, None, None, None, 87.9604465660011, 95.2232357319986, None, None, 121.839029967002, None, 95.8482346960614, None, 92.7502227630358, None, None, 107.354867229045]"
Cc1nccc(C#N)c1O,"[102.491672478982, None, None, None, None, None, None, None, None, None, 93.8220081350051, None, None, 107.775925768017, 113.985754831997, 90.1040173100109]"
NC(=O)N[C@@H]1CCOC1=O,"[101.060324450029, None, 98.1398975640541, None, None, None, None, None, None, None, 112.371174175079, None, 106.431801490021, None, 99.8981777820379, None, 96.6778015940358, None]"
NC(=O)N[C@@H]1CCNC1=O,"[100.425912851025, None, 97.9052091980045, None, None, None, None, None, None, None, 111.714172252025, None, 106.15381500301, None, 99.1803074860312, None, 92.883254671021, None, 109.404939132006]"
C[C@H](O)CCCCN,"[None, None, None, 88.4712388919956, 86.7368040159873, 81.0032542830168, 86.5429037350131, 100.693859194026, None, None, None, 103.54024001801, 93.879738963002, None, 91.3245223150327, None, 97.4163796870259, None, 88.8157413330176, None, 95.8676874750123, None]"
C[C@@H]1CN[C@H](C)C1,"[None, None, None, None, None, None, None, 99.9628112090174, None, None, None, 88.5565801159942, None, 90.5671189520188, None, 100.137886220003, None, None, 95.88274769101, None]"
CC(C)[C@@H]1CCCNC1,"[85.7014141659975, None, None, None, None, None, None, None, None, None, None, None, 94.2920123760312, None, None, None, None, 96.8936646900259, None, 98.1951183560216, None, 90.4190268280004, None, 93.8634237290075, 89.2750779209993, None]"
CCC[C@@H]1CCCNC1,"[89.0039940329703, 87.6059039810045, None, None, None, None, None, None, None, None, None, None, 96.344594315021, None, 97.5632167930119, None, None, 97.8361832080361, None, 98.3325428270314, None, 90.6668928830166, None, 94.161490504004, 90.3681985990217, None]"
C[C@@H]1CCCN(N=O)C1,"[None, None, None, None, None, 47.2106396150129, None, None, None, None, None, None, None, 98.0689890470191, None, 98.4254141590109, None, 89.2549976330143, None, 89.5831848400418, None]"
Cc1nc(C)c(O)cc1N,"[99.9326907770221, None, None, 98.6663776150089, None, None, None, None, None, None, 89.4683506930107, None, None, 88.370209943001, None, None, 83.0621113119908, 112.057419675015, 90.2445793260128, None]"
C[C@H](CO)c1ccncc1,"[None, None, 96.316356410021, None, None, None, None, None, None, None, 100.340571627027, None, None, None, 93.3469838220273, None, 105.254594606033, 111.075995599031, 106.070983815005, None, None]"
CCCC[C@@H]1CCCNC1,"[None, 87.2701866659604, 87.8456124190057, None, None, None, None, None, None, None, 100.055055031998, None, None, 97.0128914000102, None, 96.5366120689999, None, 96.9884185490007, None, None, 97.444617592026, None, 98.6877129210264, None, 90.6311248699999, None, 94.333427969998, 90.3437257480121, None]"
C[C@H](CN)N(C)C,"[None, None, 87.5224452840012, None, 78.165031076013, None, 99.9916766230158, None, None, None, 89.3874020320367, None, 99.9954416770063, None, 91.7179704580381, None, None, None, None, None]"
CC[C@]1(C)CC(=O)CCO1,"[88.968226020025, None, None, None, None, None, None, None, None, None, 99.0322153620127, None, None, 95.804309065994, None, 102.684317741995, None, None, 90.2132038760206, None, 90.4096141930241, None, 93.5672394810062, None]"
C/C=C/[C@@H]1CC(C)=NO1,"[102.275809383027, None, None, None, None, 106.247313843988, None, None, None, 87.1082893440124, None, None, 106.604366465014, 107.780318331005, None, 83.499485085028, None, 87.2551264500341, None, None]"
Nc1cccc(O)c1O,"[106.321359906015, None, None, None, None, 113.567833837982, None, 114.630206574975, None, 84.6766919690164, None, None, 111.391005117021, 112.265752663024, 79.4865650299938, 71.0616291960055]"
N#CC1C=CC=CC=C1,"[None, None, None, None, None, None, None, None, None, 68.9626115910259, None, None, None, None, None, None]"
CO/C(C=O)=C/N(C)C,"[50.9493382370261, 90.956802040998, 92.8487416759654, None, None, None, None, None, 96.070372882, None, None, 84.4181582609914, 97.4176347049158, 89.4859209450377, None, None, None, None, None]"
N#CCc1nn[nH]n1,"[None, None, 102.959794193013, None, None, None, None, None, 86.4569350020161, None, None]"
CC(=O)Cc1nn[nH]n1,"[86.628244958976, None, 74.6980438509916, 106.352735355971, None, None, None, None, None, 94.5781564800221, None, None, 87.2237510000063, None, 111.616908357021]"
CCc1n[nH]c(CC)c1C,"[79.8875432810158, 106.507102569974, None, None, None, 108.813198144966, 77.297813637991, None, 110.324867326002, None, 99.6302314390366, None, None, 87.7176005830435, None, None, 85.8639389970152, None, 100.176164269014, None, None, 89.6070301819103, None, None]"
c1cc2c([nH]1)CCC2,"[None, None, None, None, None, None, None, None, None, 117.406306391029, 117.067451531028, 89.526709030006, 84.5342474260194, None, 95.4096059050274, None, 88.2114501660095, None]"
c1cc2c([nH]1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 117.683037860008, 117.263234339033, 90.8720883260336, 84.4846742150018, None, 97.6140450220262, None, 97.4508926820101, None, 87.6178266520101, None]"
c1cc2n(c1)CCC2,"[None, None, None, None, None, None, None, None, None, 116.92939955102, 117.630954612997, 118.086526146988, None, None, 96.4550358989919, None, None, None]"
c1cc2c([nH]1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 117.811677205004, 117.285197154014, 89.8975668489971, 85.2533727400229, None, 97.5048584560166, None, 96.3220039910067, None, 97.2952704500107, None, 87.9478963859971, None]"
c1cc2n(c1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 117.256331740015, 117.305904950997, 117.798499516002, 90.1849659710206, None, 97.9974530210213, None, 97.6002398240254, None, 83.7385660140308, None]"
CCO[C@@H]1CCCC(=O)C1,"[87.6266117780236, 87.5801761119981, None, None, None, None, None, None, None, None, 101.799530052017, None, None, 93.6921137720476, None, None, 98.5176579820277, None, 97.9359571390339, None, 89.622717907049, None, 92.1798170820492, None]"
c1cc2c(cn1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 105.852610683021, 112.682418639006, 105.305422835012, 85.7516148860134, None, 99.0108800559952, None, 88.958813385013, None, 92.5745202430157]"
c1cnc2c(c1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 112.197981691017, 105.973092411003, 110.176775202019, 86.6451877020045, None, 90.9097388660099, None, 93.8609136930138, 76.4437738890071, None]"
c1cc2c(cn1)NCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.17728218203, 111.535959696047, 105.143525513028, 88.207685112019, 88.5151645220274, None, 98.7316385510225, None, 85.3518916530239, None]"
c1cnc2c(c1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 113.272277099015, 105.890888732032, 110.048135857023, 84.8341967280111, None, 98.9242838140355, None, 88.3833876320391, None, 96.1726568490271]"
COc1cc(C(=O)O)on1,"[78.6789609470353, 109.330265561052, None, None, 109.088047087021, None, None, None, None, None, None, None, None, 121.672112572924, 114.228600815169]"
CC(=O)n1oc(C)cc1=O,"[None, None, 81.9307125850294, None, None, 113.128577538021, None, None, None, None, 96.7738104710075, None, None, 92.0662379530506, None, None, 121.209010931023]"
Cc1nccc(C(=O)O)n1,"[105.894026276988, None, None, None, None, 101.38851165702, None, None, None, None, 92.3542645840368, None, None, 105.999447789007, None, 115.082013055012]"
NCc1c[nH]c(=O)o1,"[70.7497572230438, 105.077009559053, None, None, None, None, None, None, 98.3494855700243, None, 76.3320772870394, None, 116.849705908043, 84.8743573040168]"
Cc1c[nH]c(=O)o1,"[114.945216093, None, None, None, None, None, None, 85.976263108017, None, None, 115.936052803996, 85.0632375130036]"
C=COC(=O)COCC,"[None, None, 76.9940992820088, None, 89.5813023130109, 79.4526795439723, 88.0043721959972, 89.9709854020258, 113.24592172101, None, 111.719819833011, 84.4595738550296, None, 95.8024265390344, None, 101.623827532033, None, None]"
C=CC#Cc1ccccc1,"[None, 135.689408615025, None, 137.889455169035, None, None, None, None, None, None, 111.227225268042, None, None, 112.265125154025, 111.180162093018, 111.338294361011, None, None]"
CC[C@H](O)CC#N,"[90.4460097150392, None, None, None, None, None, 99.1520695810311, None, None, 97.546274050019, None, None, 104.309566052029, 93.8835040170281, None]"
C[C@@H]1CC[C@H](C#N)[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, 100.718332045036, None, None, None, 98.208296045024, None, 100.607262952031, None, None, None, 105.83127537704, 102.573876158024, None]"
CC(C)(O)CC#N,"[87.1283696319974, None, 97.5042309469825, 79.6905054550139, None, None, None, None, None, None, None, None, None, 93.9619426420085, None]"
COC[C@H](O)CC#N,"[85.6907465130244, 88.0508078620227, None, None, None, None, None, 96.2843534510304, None, None, 95.3292847530162, None, None, 105.091442266017, 93.431070028029, None]"
CC(C)(C)[C@@H]1CN1,"[87.3592929439851, None, None, None, None, None, None, 101.042126689003, None, None, None, None, None, None, None, None, None, 102.57952373901, None, 93.1392783430166]"
C=C(CCN=C=O)C(=O)O,"[None, 106.33955766704, 71.8679782610385, None, None, None, 104.428165253015, None, None, 110.511237499066, None, 89.4307001530701, None, 92.31284899007, None, 113.428526840049]"
C=CC(=O)N=C=O,"[None, 99.8956677460085, None, None, None, None, 109.820977599025, None, 111.544744822025]"
C=C=CC(C)C,"[None, None, None, 76.2668163509902, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCCC(=C)C,"[None, 99.858644714995, 74.5863472490239, 76.6364191519844, 96.8070684479948, None, 98.5565635400008, 109.570601508015, None, 106.11741948103, 84.6340213570171, None, 97.6259676929605, None, 86.3640636700366, None, 110.996929465017, None, 88.4392359330051, None, None]"
C/C=C/C=C/CCC,"[102.287104544999, None, 115.730857361014, None, 100.492428805, 68.5227277819951, 89.6302480149943, 81.414900187012, None, None, 106.978361829033, 107.848716812011, 107.703134724022, 106.778813967001, 78.5176911340144, None, 97.3793566560124, None, 99.7883637070298, None, None]"
Cc1cccc(CO)c1C,"[101.953897265984, None, None, None, None, 97.4239097950069, 84.6660243160077, None, 102.068731413051, None, 90.1448053949793, None, None, 110.776673806002, 111.203379926031, 110.861387521038, 83.3620606140183, None, 104.679796362057, 89.2662927949858, None, None]"
C[C@H]1CCC[C@@H](C)C1=N,"[None, None, None, None, None, None, None, None, None, 98.1794306310256, None, None, None, 96.7060394990359, None, 96.6175607300453, None, 95.6355091450278, None, None, 98.1712730140462, None, None, 83.9186610970398]"
C=C(C#N)CC(C)C,"[None, None, None, 97.1791812849827, 75.7522589710052, 88.5559526069957, None, 111.49642662904, None, 86.2366793430372, None, 95.2276282950232, None, None, None, None, None, None]"
c1ncc2c(n1)CNCN2,"[None, None, None, None, None, None, None, None, None, None, None, 108.119800700004, 104.985393244999, 79.2173636690314, None, 97.3906518180195, 88.82891902202, None, 88.7140848750245]"
O=C(O)C[C@@H]1C=CCC1,"[None, 112.002198883011, 95.8614123850282, None, None, None, None, None, None, 112.925892131034, 92.7728130870145, None, None, 112.593312361017, 112.201119236044, 83.8446150350484, None, 95.6599819960374, None]"
OC[C@@H]1C=CCC1,"[97.6259676929962, None, None, None, None, None, None, 105.12470024304, 96.1481839980175, None, None, 113.279807207032, 111.820848782041, 83.9023458630096, None, 96.9281776850101, None]"
C[C@@H]1CC(=O)CCN1C,"[None, None, None, None, None, None, None, 80.8112365290023, None, 100.225737479996, None, None, None, 90.80682739002, None, 90.3851413420146, None, 91.2347885280096, None, 91.7681711780184, None, None]"
C=C1CCN(C)[C@H](C)C1,"[None, None, None, None, 80.0149276080509, None, None, None, None, 110.427151293029, None, 86.4399922590232, None, 91.554818118022, None, 91.9997219990402, None, None, None, 99.962183700019, None, None, 86.7004084940435, None]"
C=C1CCN(C)CC1,"[None, None, None, None, 81.7838754790078, None, None, None, 110.370047973995, None, 86.493958032994, None, 91.5472880100053, None, 91.8422172400098, None, None, None, None, None, None]"
C=C1CCN(C)C[C@@H]1C,"[None, None, None, None, 80.6857347289624, None, None, None, None, 108.648163278026, None, 85.7240044900118, None, 91.3182472250129, None, 90.9862949639949, None, None, 91.7361682190278, None, None, 99.7463206039932, None, None]"
CC(=O)CC1=NCCO1,"[None, None, 75.5194531319152, 100.472348516979, None, None, None, None, None, 95.7152027880049, None, None, 88.0470428079965, None, 85.9354750230129, None, 94.0309686320125, None]"
CCCCN1C=CN(C)C1,"[None, 86.8497556359874, 77.9836809749359, 53.3006144600109, None, None, None, 53.3589727970062, None, None, 100.149808891009, None, None, 95.6173113840381, None, 96.6828216660232, None, 88.3589147810295, None, 98.2026484640026, 98.6895954480216, 89.9327073529797, None, None, 80.3305646350031, None]"
C[C@H](CO)C1=NCCO1,"[None, None, 99.5530478319818, None, None, None, None, None, None, 101.016398819997, None, None, None, 93.8333032970122, None, 106.542243073992, 86.7531192500174, None, 94.227378949016, None]"
C=CC1=NCCO1,"[None, 119.147643865984, None, None, None, None, None, 110.700745217016, None, 111.281191042013, 80.7007949449244, None, None, None]"
CC(C)=C1CC(=O)NC1=O,"[98.6663776150089, None, None, None, None, None, None, None, None, None, 85.2119571460205, None, None, None, None, None, 83.8521451429937, None, 122.866889709011]"
CCC(=O)C(=O)[C@H](C)CC,"[83.0037529749955, None, None, 74.2129793940035, None, None, None, None, 90.026206194029, None, None, None, 87.1879829870253, None, None, 100.381359711995, None, None, 97.7244866059971, None, None, None, None]"
CC[C@H](C)Cn1cccc1,"[89.1119255810188, None, None, None, 83.1562376620029, None, None, None, None, None, 99.4683341170174, None, None, 97.0260690890126, None, None, 100.047524924018, None, None, 92.224370221008, None, 117.025408428028, 117.337280401025, None, None]"
CC(=O)Cc1ccc(C)o1,"[None, None, 68.1054342969785, 104.22861739102, None, None, None, 112.428277494006, None, None, None, None, None, 78.7699497520196, None, 118.29987920702, 118.27164130202, 86.4387372410264, None, None]"
CC(C)CCn1cccc1,"[88.3582872720311, None, 87.4527917849987, 82.9202942779922, 82.5764193460043, None, None, None, None, None, None, None, None, 95.8563923130052, None, None, None, 97.6949936830359, None, 91.5636032440355, None, 117.233113907038, 117.319082640035, None, None]"
COCc1ccco1,"[84.1571145170085, 69.2531482580058, 105.552033871995, None, None, None, None, None, 95.7704235800439, None, None, 81.7399498490117, None, 118.095938782036, 118.129196759023, 118.053268170036]"
CC(C)=C[C@](C)(O)C1CC1,"[97.2701700900027, None, None, None, None, None, None, None, None, None, 88.2403155800079, None, None, None, None, None, 106.909963347991, 101.103622570991, None, None, 107.189204853, 105.412726873991, None, None, None, None]"
Cn1ccc(=O)n(N)c1=O,"[89.0234468120282, None, None, None, None, None, None, None, None, None, 94.8573979850305, None, None, 111.560432547021, 117.733866089022, None, None]"
CCCCCCNN(C)C,"[89.2330348179984, 87.5676259319942, 87.7012853490134, 87.5839411660243, 80.6273763920027, 64.3221825360065, 61.2467609270309, 63.5666617000235, None, 100.130983621056, None, None, None, None, 97.3009180310321, None, 97.2312645320653, None, 97.2820927610439, None, None, None, 78.4718829770587, 92.8336814600391, None, None, None, None, None]"
COC1=CCC=C(C)C1,"[62.2934459390278, 102.037983472022, None, None, None, None, 101.845965718043, None, None, 97.0392467780507, None, None, 115.782940608026, 74.1527385300129, None, 109.204763761012, 88.535244810048, None, None, 78.5302413140184, None]"
CC#C/C(C)=C/CCO,"[122.689304661995, None, 133.582860901993, 90.7459590169597, None, 102.501085113994, None, 97.6949936830002, 87.2369286890087, None, None, 88.1461892299959, None, None, 107.540609893004, None, None, 93.9487649530061, None, 105.644277695012]"
CC(C)(C#N)CC#N,"[81.8598040680301, None, None, None, 70.7077141200073, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C1CC(=O)N=C1N,"[94.6063943850222, None, None, None, None, None, None, None, 110.789851495005, None, 83.9770194339994, None, None, None, None, None, 86.7964173710151, None, 106.131224678996, None]"
CC(=O)C(=O)CC(C)C,"[None, None, 73.6042956640065, None, None, 79.4501695080143, 88.1411691580442, None, 93.43860013601, None, None, None, None, 94.8906559620179, None, None, None, None, None, None]"
CCCC(=O)C(=O)CC,"[89.3158660060033, 81.0973806329932, None, None, 75.2050711230312, None, None, 83.0081455380201, 100.252720367034, None, None, 97.632242783016, None, None, None, 87.2080632750102, None, 100.350611771037, None, None]"
Cc1ccc(C#N)o1,"[113.845192816138, None, None, None, None, None, None, None, 87.1641376451211, None, None, 119.025279611115, 119.216669856131]"
CCc1nnc(CC)nn1,"[81.3220288549967, 105.273419875986, None, None, None, None, None, None, None, None, 101.233516934019, None, None, 87.49295236104, None, None, None, None, None, None]"
CC[C@@H]1CNN(CC)NN1,"[94.4777550399903, None, None, None, None, 62.7013267889968, 85.5558320779727, None, None, None, 100.157338999026, None, None, 98.1505652170271, None, None, 95.3380698790297, None, 79.8618154120094, 94.3409580780146, None, 99.5812857370175, None, None, 73.5315046200119, 81.6470785169965]"
CC1=NN[C@H](C)N=N1,"[108.462420614031, None, None, None, None, None, None, None, 87.2350461620134, None, None, 86.278094937004, None, 102.162857763027, None, None]"
CCC1=NN[C@H](CC)N=N1,"[76.032127985012, 104.628340623973, None, None, None, None, 91.1412896870316, None, None, None, 100.848853917028, None, None, 83.0508161500193, None, 86.3803789040311, None, 98.1336224740342, None, 100.616675587007, None, None]"
C=C(CCC)CCC(=O)O,"[None, 96.8114610110194, 75.3061000719902, 89.0159167040472, 96.5077466550371, 72.8650900620179, 94.6798129380152, None, None, 111.027049897012, None, 85.8156208040302, None, 96.6395235450255, None, 100.397674946025, None, None, 86.4274420790193, None, 91.6432968870126, None, 113.575363946035]"
C=C(CC)CCC(=O)O,"[None, 96.4751161870125, 76.9432710530301, 96.8001658490479, 72.9956119340094, 94.6616151770254, None, 112.469693088008, 110.650544497071, None, 85.302318442042, None, 99.8228767020496, None, None, 86.5836918200528, None, 91.6389043240237, None, 112.422002404022]"
N[C@@H]1CC[C@H](O)C1,"[None, None, None, None, None, None, None, 100.308568668, None, None, 100.563964830998, None, 99.3710702220132, None, None, 105.472340228947, 100.272800655019, None]"
N[C@H](C(=O)O)c1cnc[nH]1,"[None, None, None, 113.702748272998, None, None, None, None, None, None, 105.435944707003, None, None, None, 114.730608015007, 115.653673753995, 102.21996108199]"
Cc1nc2nncn2[nH]1,"[111.478856376977, None, None, None, None, None, None, None, None, None, 91.2511037620041, None, None, 118.276033865009, None]"
Nc1nnc2n(N)cnn12,"[114.898780427011, None, None, None, None, 46.2844363310328, None, None, None, None, None, 85.6932565490181, None, 85.0111542660281, None, 118.810044024016]"
CC[C@H](O)CCCC(=O)O,"[89.8040680079835, None, None, None, 88.0162948670028, 83.403476207985, 94.4338294099942, None, 110.356870284992, 99.0177826550135, None, None, 97.0128914000102, None, None, 104.04852230801, 96.8346788440321, None, 93.3375711870154, None, 87.1107993800061, None, 108.405944804031]"
C[C@@H]1C[C@H](CCO)CCN1,"[None, None, None, None, 85.8859018119954, 94.5599587189967, None, None, None, None, 100.773552837004, None, None, None, 99.846094534991, None, None, 97.6592256700192, None, 93.197636680012, None, 104.025304474998, 99.8203666659846, None, 91.1381521420039, None, 95.0651034640055]"
C[C@@H]1CC(=O)CCC1=O,"[None, None, None, None, None, None, None, None, None, 100.97498322603, None, None, None, 89.8931742860439, None, 88.8157413330176, None, 89.2135820390476, None]"
Cc1cnn(C)c1C(=O)O,"[111.293113712983, None, None, None, 96.0358598869801, None, 116.052141969024, None, 110.768516188987, None, 89.8712114709923, None, None, 116.269887592009, 93.1148054920071, None, None, 113.301770022012]"
C[C@@H]1CCC[C@H](C(N)=O)C1,"[None, None, None, None, None, None, 100.970590663006, None, None, None, 100.491801296002, None, None, None, 97.8631660950037, None, 97.2224794060161, None, 97.771549781021, None, None, 112.021024153035, None, 97.4640703709055, None]"
CC(C)=C1CCCCC1=O,"[97.3599038770258, None, None, None, None, None, None, None, None, None, 83.0966243070107, None, None, None, None, None, 82.4258171859922, None, 97.3078206300147, None, 97.3184882830234, None, 88.7046722400126, None]"
CCC[C@@H]1CCCCCN1,"[87.5751560399751, 87.1390372849705, None, None, None, None, None, None, None, None, 100.314216249022, None, None, 95.809329138017, None, 97.9641950439983, None, None, 93.6149301649928, None, 95.1322469270143, None, 94.5511735930189, None, 96.2297601679899, None, 88.1995274950039, None, 92.3473619850185]"
COC(=O)[C@H](C)ON,"[None, 99.8009138869981, None, None, None, None, 56.97028709202, 98.2390439860177, None, None, None, 102.24255140604, None, None, 82.7157263440093, None]"
Cc1cnc(C=O)[nH]1,"[112.639120517973, None, None, None, 106.534712965976, None, None, None, 87.7226206549952, None, None, 115.895892228026, None, None]"
CC#CC#N,"[None, None, None, None, 89.9301973170039, None, None]"
CC(C)(CCN)CCN,"[81.4619633619645, None, 83.355158015, 79.8837782270253, 85.3148686220103, None, None, None, 99.9508885380118, None, None, None, None, None, 96.8522490960234, None, 88.6375287770038, None, 98.7140682989955, None, None, None, None, None, None, None]"
CC(C)(CCN)CCCN,"[85.5294767000035, None, 83.7040530189752, 80.1190941020019, None, 83.4022211900239, 86.9288217700018, 80.0368904229955, 86.5962420000211, None, None, None, None, None, None, 96.9388453380188, None, 90.2640321049993, None, 97.5563141939937, None, 95.4014482880124, None, 96.2103073890034, None, 90.2954075549914, None, 98.321875173987, None]"
C=CC(=C)C=C,"[None, None, None, None, None, 109.314577835984, None, None, 111.362139702987, None, None, None, None]"
O=C1CCCc2[nH]ccc21,"[None, None, None, None, None, None, None, None, None, None, None, 91.9187733379948, None, 97.5883171529842, None, 85.0600999680115, None, 95.26904388899, 118.169357334993, 118.986374052999]"
Nc1cncnc1N,"[107.346082102996, None, None, None, None, None, 108.81759070799, None, 85.3518916530239, None, 105.801154945009, 107.349219647988, 90.6731679730008, None]"
O=C1C[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, 92.0787881330189, None, None, 96.8597792040044, None, 97.3592763679918, None, 96.2134449339954, None, None]"
CCCC[C@](C)(O)C(C)=O,"[89.1978943140158, 87.8675752339502, 89.019054248968, None, None, None, None, 86.722371308988, None, None, None, None, 96.9896735669975, None, 96.1463014709866, None, 96.7863606510114, None, 100.551414650994, None, None, 105.649297767, 94.5536836290126, None, None]"
C[C@@H]1C(C)(C)C1(C#N)C#N,"[None, None, 97.4923082760482, None, None, None, None, None, None, None, 98.073381610008, None, None, None, None, None, None, None, None, None]"
CC1(C)C[C@]1(C#N)C(N)=O,"[96.7487101109995, None, None, None, None, None, None, 104.692974050989, None, None, None, None, None, None, None, None, 112.300265658008, None, 117.585146456005, None]"
CC(=O)CCCN(C)N=O,"[85.5075138849876, None, 85.0883378730472, 83.126744739006, 79.6616400410155, 70.2452399869978, 68.8709952770432, 44.8926213690155, None, 95.0186677980514, None, None, 90.0280887210243, None, 95.01302021703, None, 86.1871061320197, None, 86.3609261250445, None, None]"
CCC(=O)CCN(C)N=O,"[84.5122846110035, 85.8469962539866, None, 83.4718746889907, 73.8301989040068, 69.447676048014, 71.7405939340034, 46.6753744380089, None, 100.541374507019, None, None, 89.3127284610112, None, 89.1294958330102, None, 86.2429544330213, None, 89.6371506140126, None, None]"
CN(C)c1ncncc1N,"[69.7720982010153, None, 96.3665571300012, None, None, None, None, None, 102.548775798016, None, 91.2429461450247, None, None, None, None, None, 107.51613704203, 105.708911121992, None, None]"
C[C@]1(O)C[C@](C)(O)OO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 109.207901306039, 106.257981497032, None, None, None, None, None]"
O/N=C1/CCCC[C@@H]1NO,"[61.9539635699932, None, None, None, None, None, None, None, 67.7515192209803, None, 81.6276257380099, 83.306839822015, None, 97.8581460230163, None, 97.277072689021, None, 97.987412877011, None, None, 84.8185090030151, 71.8974711839997]"
CCOC(=O)[C@H](C)N=C=O,"[90.918523991952, None, None, None, None, None, None, None, None, 101.620689986969, None, None, 96.5918328609675, None, None, 102.968579318991, None, None]"
CCc1ccn[nH]1,"[78.1612660219869, 108.897911859966, None, None, None, None, None, 99.7337704239893, None, None, 86.4901929790035, None, 118.94746849499, 115.123428648943, 106.195858105939]"
C/C=C(\C)N1CCOCC1,"[98.8050571040155, None, 94.7400538020057, 91.5836835319848, None, None, None, None, None, None, 83.2886420610253, None, None, 105.506225715004, 88.8734721610145, None, None, 92.5895804590134, None, 98.2810870890186, None, None, None, None, None]"
C=C(CC)N1CCOCC1,"[None, 95.3951731979925, 79.9145261679834, 93.7755724690153, None, None, None, None, None, None, 110.324867326037, None, 88.4291957890304, None, 99.5204173640285, None, None, 93.2553675080446, None, 98.2158261530407, None, None, None, None, None]"
O=C(NO)C1CCCCC1,"[None, 78.7636746620354, 72.1108242439961, 87.4007085379875, None, None, None, None, None, None, 82.9366095120223, 75.0607440530033, 88.5797979490069, None, None, None, None, 96.5271994340237, None, None, None, None, None]"
C=CC(=O)O[C@H](C)C#N,"[None, 106.220330956949, None, None, None, None, None, None, 111.09858592301, None, 111.665226550006, None, 103.471841537004, None, None]"
C=CN(C=C)C(=O)N1CC1,"[None, None, None, None, 75.5276107490016, None, None, None, None, None, None, None, 104.654696002014, None, None, None, 105.242671934992, None, None, None]"
CN(C)C1=CCCCC1,"[68.6802325409541, None, 92.282101049005, None, None, None, None, None, None, 90.4359695709932, None, None, None, None, None, 107.289606292996, 81.4387455290231, None, 96.1889720830216, None, 96.6319934370088, None, 86.6376575939879, None]"
CC[C@H](CCN)CCCN,"[None, None, None, 79.3754959369888, 85.6091703430163, None, None, 79.3202751449856, 86.6916233679943, None, None, None, 95.6411567260135, None, None, 95.5884459700039, None, 89.625227943007, None, 96.7876156690083, None, 94.5656063000181, None, 95.6242139830207, None, 90.1115474179919, None, 98.060831430004, None]"
C=CC(=O)OCC#N,"[None, 106.844702411978, None, None, 82.6354051919624, None, None, 111.141256535009, None, 112.482243268012, 88.8075837160025, None]"
C=CCOC(=O)NCOC,"[None, None, 90.025578684995, 100.693859193955, None, 103.210170284023, 97.5029759290213, 82.0424091869614, 83.8785005210342, 109.932674201029, None, None, None, None, 107.69999717903, 92.6460562690135, None, 95.8162317369996, None, None]"
CC(C)C1=C[C@@H](C)CCC1,"[75.2063261409567, None, 95.8519997499806, None, None, None, None, None, None, None, None, None, None, 84.169037188014, None, None, None, 106.918748474005, None, 100.695114211988, None, None, 97.602122350985, None, 97.5594517389857, None, 84.3271694560071, None]"
CC(C)=C1CCC[C@H](C)C1,"[95.1165592019826, None, None, None, None, None, None, None, None, None, 85.2822381540214, None, None, None, None, None, 82.8562883600111, None, 97.6975037189939, None, 97.607142423008, None, None, 100.425285341991, None, None, 83.342607834996, None]"
CC1=C[C@H](C(C)C)CCC1,"[100.755355075978, None, None, None, 87.6692823899872, None, None, None, None, None, 87.8669477250232, None, None, 106.968949194021, None, 94.5976092590444, None, None, None, None, None, None, 96.6244633290278, None, 96.7882431780424, None, 84.9233030060359, None]"
CC(=O)OCN(C)C(C)=O,"[94.4300643560037, None, 99.3616575869657, 87.1540975008968, 91.4795170380338, 92.3115939720018, 92.5594600270181, 86.3119804229541, None, 96.2686657259987, None, None, None, None, 92.8468591490059, None, None, 97.7194665339741, None, None]"
CC(=O)NCOC(C)=O,"[89.3302987130025, None, 97.300290521998, 98.2377889680209, 88.8709621250208, 99.2901215610393, 94.7055408069859, None, None, None, None, 108.618670355029, 93.6626208490508, None, 97.3536287870417, None, None]"
C#CC(=O)OC(C)(C)C,"[None, 119.047242425988, None, None, 94.7099333699748, 88.1750546439943, None, None, 131.844033462996, 102.28271198201, None, None, None, None, None, None, None, None]"
CC(=O)OCC(=O)O,"[97.2469522570257, None, 102.607761643974, 88.0790457669871, 92.0405100840442, None, 113.375188575005, 97.4910532580158, None, None, 91.2178457850167, None, 114.091803853051]"
CC1=CCC[C@@H](C(C)C)C1,"[100.419637761005, None, None, None, None, None, 86.4569350020161, None, None, None, 88.1625044639904, None, None, 108.324996143021, 82.905861570993, None, 96.9225301040243, None, None, 94.4614398059958, None, None, None, None, None, None, 84.9948390319979, None]"
CC(C)[C@@H]1CCC[C@@H](C)C1,"[84.3811352299779, None, None, None, None, None, None, None, None, None, None, None, None, 94.2549893450176, None, None, None, None, 96.1023758409905, None, 96.3176114280178, None, 97.4527752090054, None, None, 98.5973516250048, None, None, 96.7813405789884, None]"
C=C1CCC[C@@H](C(C)C)C1,"[None, None, None, None, None, None, 86.0873322010219, None, None, None, 110.269646533998, None, 85.6669011710133, None, 97.7991601769869, None, 96.8535041140203, None, None, 94.4262993020132, None, None, None, None, None, None, 85.2646679019944, None]"
CCOC1(O)CC1,"[88.7435777980214, None, 95.9982093470038, 105.981877537016, None, None, None, 101.200258957032, None, None, 94.967839569037, None, None, None, None, None, None]"
CN(C)CCN=C(N)N,"[77.5036365900064, None, 80.862692267015, 70.3788994040171, 82.6780758039973, None, 100.01050189304, None, 92.4960816180354, None, None, None, None, None, 92.1089085650498, None, 84.6622592620172, None, 98.3588982050362, None, None, None]"
C=C(C)[C@@H]1OC=CCCO1,"[None, 101.130605457994, None, None, None, None, None, None, None, None, 110.611638939027, None, 89.3767343789923, None, None, None, 105.257104642027, 106.992167026998, 80.9976067019954, None, 93.9845329660228, None]"
C=CC/C(C)=C/CC,"[None, 86.1224727049688, 83.0746614919948, 98.5628386300207, None, 98.4166290329618, None, 109.541108585019, None, 106.005095369993, 76.0666409799962, None, 87.3046996610159, None, None, 106.157580057, 82.0675095470051, None, 100.326138919992, None, None]"
CON=C1CCCCC1,"[68.1443398549873, 52.6084720329749, None, None, None, None, None, None, None, 96.1933646460105, None, None, 83.9217986419962, None, 97.553804158, None, 97.7539795290296, None, None, None, None, None]"
CN(N=O)C(=O)NC(N)=O,"[80.7748410070228, 47.6630736040121, None, 76.8227893250132, None, None, None, 107.614028445962, None, 93.831420770017, None, None, 120.359363745028, 118.564060495995, None]"
CC1(C)COC(=O)C1,"[86.6640129719214, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.255488037032, None, 94.9251689570021, None]"
C#CCCOC(=O)C=C,"[None, 124.723061330997, 77.4139028029833, 95.5947210599524, None, None, 105.205648904014, None, 131.685901195003, 89.3641841989883, None, 97.2369121130153, None, 111.88359968199, 110.865152574993, None]"
C#CCOC(=O)C(=C)C,"[None, 120.091417401991, 80.1416844260162, 99.9038253629879, None, 102.539990672003, None, 105.004218515023, 132.046091361021, 85.9022170460255, None, 110.418366167015, None, 88.7404402530293, None, None]"
CC(=O)NC[C@H](C)C(=O)O,"[90.4855427819751, None, 98.8075671400092, 98.9073410709713, None, None, None, None, 110.004837735989, 97.4113596150386, None, None, 110.044998312031, 92.3868950520257, None, None, 101.067227049011, None, None, 110.139124662007]"
COC(=O)C(C)(C)C=O,"[93.331923605994, 99.5298299990048, None, 75.971259612023, 74.4093897109713, None, 71.1821109239867, None, 98.5597010849929, None, None, None, None, None, None, None, None, 88.2541207780087]"
COC(=O)[C@H](C)CC=O,"[96.2517229830058, 101.603747244012, None, None, None, None, 85.9222973340462, None, 98.4655747350165, None, None, None, 100.872699259039, None, None, 90.414006756013, None, 89.7877527740247]"
COC(=O)CCC=O,"[96.3753422560504, 102.066221377022, None, 94.8580254940289, 80.0312428420097, 85.292278297996, None, 98.476869896988, None, None, 93.9462549170481, None, 90.2533644520262, None, None]"
C=C=CCC(C)C,"[None, None, None, 74.8455084660473, 88.3789950690145, None, None, None, None, 86.7863772270404, None, 95.3888981080441, None, None, None, None, None, None]"
COC(=O)/C=C(\C)CO,"[94.2361640751365, None, None, 106.161972620132, None, 100.794888143128, None, 80.4598314891047, 97.4383425021488, None, None, 109.069849326103, 87.1396647941472, None, None, 77.2946760931059, None, 103.908587801114]"
C=CCn1c(C)c[nH]c1=O,"[None, 92.9146301210488, 58.6062030549917, None, 113.318085256042, None, None, None, None, None, 109.509733135026, None, 106.899923204017, 80.8369643980443, None, 85.4058574270303, None, None, 113.186308366018, 83.3695907220349]"
O=C1N=CN=C2C=NN[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 104.509113914025, 116.502693431027, 94.4168866670369, None]"
N#CCC(O)CC#N,"[None, None, 80.7114625980045, None, None, None, None, None, None, 95.84258711504, 110.589048615048, None, None]"
CCCC[C@H](N)CN,"[None, 86.8215177309874, 88.0420227360092, None, None, None, 88.3576597630327, 99.8140915760361, None, None, 96.9382178290204, None, 96.6094031130302, None, 97.130235583035, None, None, 100.19812708403, None, 91.6677697380222, None, 98.6531999260422, None]"
C[C@H](N)CCC(=O)O,"[None, None, None, 86.6156947790077, 95.1498171790056, None, 111.369669811003, 101.242929569031, None, None, None, 100.188086940019, None, 96.4224054310029, None, 92.1747970100262, None, 112.250064938028]"
CC[C@](C)(N=O)OC(C)=O,"[89.0334869560029, None, None, None, None, None, None, 95.2257457679923, None, 100.07890037401, None, None, 94.7431913469978, None, 99.5298299989691, None, None, 97.1766712489891, None, None]"
C[C@@H]1OCCNC1=O,"[None, None, None, None, None, None, None, None, 100.587810173009, None, None, None, 95.1008714770222, None, 90.446637224002, None, 107.069350634017]"
CC1(C)OCCNC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.7873663230368, None, 91.6520820130261, None, 108.329388706046]"
C=COCCC(C)(C)C,"[None, 102.651059765007, 66.230437405004, 87.9968420879806, 84.6992822929951, 85.1385385929918, None, None, 115.791098225005, None, 108.395277150987, 94.8655556020099, None, 98.2948922869838, None, 99.9715963349952, None, None, None, None, None, None, None, None]"
O=C(O)C(=O)C1CCC1,"[None, 107.673641801025, 83.2202435800553, None, None, None, None, None, None, None, None, None, None, 98.8502377520441, None, None, None]"
O=C(O)C(=O)C1CC1,"[None, 110.136614626013, 84.1044037609989, None, None, None, None, None, 115.260853120024, 101.822120376031, None, None, None, None]"
CC[C@@H]1CCOC1=O,"[89.6572309019619, None, None, None, None, None, None, None, 100.270918127989, None, None, 96.8572691680108, None, None, 97.6937386650034, None, 95.8074466109861, None]"
CC(=O)N1CCNCC1,"[86.7706895020087, None, 92.6146808190213, None, None, None, None, None, None, 99.0692383930262, None, None, 91.861670019032, None, 91.0929714940466, None, 94.7726842700304, None, None, None, None]"
C=CCC(C)=O,"[None, 93.3909094519877, 69.234322987982, 84.6660243160077, None, 109.62707731798, None, 106.358382936993, 80.0381454409923, None, 94.7080508430152, None, None]"
CCCC[C@]1(C)CN1,"[89.2863730830421, 87.2394387250023, 85.2872582260087, None, None, None, None, None, None, None, None, 97.0856824440405, None, 96.9156275050418, None, None, None, 97.391279327018, None, None, 104.445107996044, None, 92.997461309018]"
CCC[C@H](N)C(=O)OCC,"[89.0956103469887, 88.512026976964, None, None, None, None, 100.418382743009, None, 90.2276365829842, 100.678798977993, None, None, 96.985908513007, None, 98.5942140800128, None, None, 100.96870813601, None, 96.1864620469922, None, 101.486403060987, None, None]"
CCCCCC[C@]1(C)CN1,"[89.1941292600253, None, 87.777213938, 87.3385851470017, 85.1680315159887, None, None, None, None, None, 100.092078063012, None, None, 97.0379917600182, None, 97.2463247480272, None, 96.6219532929985, None, 96.8572691680108, None, 95.6104087850198, None, 97.3774741290171, None, None, 104.482131027022, None, 92.9654583500274]"
CC(C)C[C@]1(C)CN1,"[87.8418473650509, None, 83.96886181702, None, None, None, None, None, None, None, None, 95.0607109010166, None, None, None, 96.1877170650247, None, 97.7113089170304, None, None, 104.33341139404, None, 93.2083043330207]"
C/C=C(\CC)OC(C)=O,"[102.192978194951, None, 100.415245197981, 76.5692756890112, 101.749329332001, 72.0392882179627, 95.4541590439863, None, 85.8733516319914, None, None, 106.756851151986, None, None, 100.009874384006, None, None, 97.2318920409923, None, None]"
CCCC[C@](C)(N)CO,"[None, 86.1425529929895, 87.8838904680161, None, None, None, None, 98.3946662180172, 99.6628619070256, None, None, 97.1772987580232, None, 95.9342034290227, None, 97.2958979590448, None, 100.23013004302, None, None, 99.8843725840371, None, 92.2639032880152, None, 103.878467369047]"
CC(C)C[C@](C)(N)CO,"[85.2678054470221, None, 84.8285491470254, None, None, None, None, 98.7416786949972, None, None, None, 92.695629480031, None, None, None, 97.1823188300462, None, 100.51878418304, None, None, 98.8376875720401, None, 92.6084057290372, None, 104.282583165026]"
C/C=C/[C@H](O)CC(=O)O,"[101.42867223299, None, None, None, None, 94.9370916280433, None, 110.666859730994, 84.8247840930349, None, None, 103.953768449, 107.494174227014, None, 107.199872506008, 92.9246702650234, None, 109.807799910023]"
CCOC(=O)[C@](C)(N)CC,"[90.208811312996, None, 99.1037513880104, None, None, None, None, None, 90.6593627749999, 101.460047683018, None, None, 96.1632442140152, None, 101.969584991016, None, None, 100.952392902016, None, 98.4787524240189, None, 100.195617048, None, None]"
CCC[C@](C)(N)CO,"[87.8054518430001, 87.5732735129799, None, None, None, None, 98.3488580609902, None, None, None, 95.8595298579973, None, 97.3241358640091, None, 100.176164269014, None, None, 99.9019428359927, None, 92.2381754190088, None, 103.827011630999]"
CC(C)[C@](C)(N)CO,"[86.9087414819812, None, None, None, None, None, 98.26414434599, None, None, None, 95.1102841119984, None, None, None, 100.702644320004, None, None, 100.367554513994, None, 92.2708058869978, None, 105.331778213017]"
CC(C)=C1N=CC(=O)O1,"[104.689208996962, None, None, None, None, None, None, None, None, 76.6514793680177, None, None, None, None, None, 112.858748667989]"
C/C=C1\N=C(C)C(=O)O1,"[107.72823508403, None, None, None, 110.105239176021, None, None, None, None, None, None, None, 110.856367449015, 84.4344734950216, None, None]"
C[C@@H]1CC[C@H](N)C[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 98.1668804510216, None, None, None, 97.4891707310205, None, 97.0907025160278, None, None, 98.5848014450365, None, 97.9623125170387, None, None, 98.9023209990196, None]"
CC1[C@@H](N)CCC[C@H]1N,"[None, None, None, None, None, None, None, None, None, 98.6764177590192, None, None, None, None, 99.6747845780312, None, 98.0169058000435, None, 97.2494622930193, None, 98.0231808900277, None, None, 99.6314864570335, None]"
CC(=O)CCC(=O)C(C)C,"[None, None, 86.1482005740109, 80.0318703509725, 85.2602753390055, None, 83.2296562149959, 79.2305413579981, None, 95.1115391299953, None, None, 92.6272309990253, None, 92.3046913730193, None, 85.690119004026, None, None, None, None, None, None]"
CC[C@H]1CCC[C@@H](CC)N1,"[89.5091387779791, None, None, None, None, None, None, 89.5154138679632, None, None, 98.9136161609911, None, None, 97.251972329013, None, None, 98.5848014450009, None, 97.3523737690092, None, 98.5816639000088, None, None, 97.2413046760042, None, 98.9349514670086, None, None, 93.2497199270232]"
CC(C)=CC(=O)C(C)C,"[96.7863606509758, None, None, 95.7246154230169, None, 78.5377714219994, 78.8408582689832, None, 85.0996330350187, None, None, None, None, None, 106.401681057991, 86.5247059739877, None, None, None, None, None, None]"
CC(=O)CC1(C)CC1,"[84.6258637400021, None, None, 89.3334362580303, 96.5962254240278, None, None, None, 95.2571212180201, None, None, 91.7838589030144, None, 97.7477044390455, None, None, None, None, None, None]"
CCC(=O)C=C(C)C,"[84.4332184770248, 81.1249910289948, None, 96.9708482970094, None, 96.8980572530148, None, 100.148553873012, None, None, 89.275077921035, None, None, 85.2470976500388, None, None, None, None, None]"
CCCCCC[C@@H]1CN1,"[89.0491746809989, 87.3567829079914, 87.320387386012, 88.0068822319909, 85.2433325959769, None, None, None, None, 100.119688459014, None, None, 97.0323441789968, None, 97.2726801259964, None, 96.7832231060194, None, 97.2538548560082, None, 95.4692192600196, None, None, 104.359766772009, None, 93.1298657080047]"
c1ccc(C[C@@H]2CN2)cc1,"[None, None, None, 98.6513173990113, None, None, None, None, None, None, None, 111.301898838996, 110.88648788101, 110.872055174011, 86.3565335619843, None, None, 103.025682637989, None, 93.4354625910179, None, None]"
CCCNCCNCCC,"[89.3171210239645, 80.5276024609693, 83.248481484984, 82.8054601309968, 72.9410186510046, None, None, None, None, 100.062585140015, None, None, 97.1270980380072, None, 90.3870238689741, None, 91.2253758929977, 88.7536179420317, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C=C1C=CC=C1,"[65.3651024940129, None, 99.3729527490085, None, None, None, None, None, None, None, None, None, 74.4081346930101, None, None, None, None, 115.61163065103, 114.143259591028, None, None]"
C1C[C@H]2C3CC(C3)[C@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 95.2985368120225, None, 96.0609602470237, None, None, 106.657077221023, None, None, 106.663352311008, None, None, None, 96.0678628460063, None]"
CO[C@]1(C)C=C(C)C(=O)N1,"[83.6005140339869, None, None, None, None, 111.925015276028, None, None, None, None, 95.0883212970182, None, None, 99.0466480690119, None, None, 113.938691657009, 88.4542961490027, None, None, 108.230242284011]"
C1=C[C@@H]2C=C[C@@H]2O1,"[None, None, None, None, None, None, None, None, 113.055786494027, 116.373426577033, None, 109.24366931902, 110.538847895032, None]"
NC(=O)c1c[nH]c(=O)cn1,"[None, None, 106.584913685956, None, None, None, None, None, None, None, 117.098199472022, None, 114.103099015022, 97.9152493420148, 107.427658273004]"
O=C(O)c1cncc(=O)[nH]1,"[None, 113.091554507043, 106.41674127406, None, None, None, None, None, None, None, 114.058545876027, 112.85498361407, 106.694727761, 95.0556908290649]"
CC(=O)[C@@H]1C(=O)NN=C1C,"[88.9186528089718, None, None, None, None, None, None, None, 108.542741766007, None, 94.7645266530153, None, None, None, 101.218456718022, 87.087581547029, None, None]"
CC[C@@H]1CNCCN1,"[91.2404361089953, None, None, None, None, None, None, None, 100.919134925028, None, None, 98.8521202790037, None, None, 91.3282873690232, None, 94.7149534420334, 91.8999480680067, None, 91.8698276360471, None, 94.1238399640277]"
C1=NCN=C2N=CN=C12,"[None, None, None, None, None, None, None, None, None, None, 103.036350290998, 63.2083540610007, None, 112.546876694992]"
C/C(=C\C#N)CO,"[105.021788767014, None, None, None, 97.1898489379915, None, 87.6548496830236, None, None, 108.294248202028, None, None, 104.477738463997]"
O=C=NCCCCCO,"[None, None, 93.4931934190505, 82.5726542920138, 88.3852701590343, 88.0909684380283, 85.6028952530322, 94.8498678770138, 90.5558237900473, None, 96.1500665250485, None, 94.3095826280225, None, 97.0335991970293, None, 92.5011016900227, None, 102.440844250039]"
N=C(N)N1CCCC1,"[None, 102.588936374022, 94.4470070989966, None, None, None, None, None, 98.2647718550241, 100.90846727202, None, 90.4899353449997, None, 97.9541549000236, None, None, None, None, None]"
CCC/C=C/N1CCCC1,"[89.3466139470327, 70.2126095189376, 99.7532232030115, None, 94.7833519230034, None, None, None, None, None, 99.6189362770295, None, None, 97.3247633730076, None, 81.39983997105, None, None, 104.473973410042, 87.6184541610442, None, 96.4217779220402, None, None, None, None, None]"
C/C=C/N1CCCC1,"[101.145038164993, None, 94.5656062999825, None, None, None, None, None, 82.7477293029642, None, None, 107.892014933009, 104.404319911004, 87.5268378470258, None, 96.3220039910067, None, None, None, None, None]"
CC/C=C/N1CCCC1,"[71.7757344379147, 99.3428323169775, None, 94.7482114189852, None, None, None, None, None, 100.079527883008, None, None, 81.0183144990145, None, 108.106623011002, 104.286348219016, 87.573901022014, None, 96.4280530119887, None, None, None, None, None]"
c1ccc2c(c1)C1CC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.031442460001, None, 111.097330905013, None, 108.468695704015, None, None, None, None, None]"
O=C1NC(=O)n2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, 119.571839950019, 120.052511844018, 118.09405625504, 118.840791965046]"
N#C/C=C1/CCCN1,"[None, None, None, None, None, None, None, None, 110.531317787015, None, None, 97.0743872820333, None, None, None, 91.1663900469683]"
CO[C@H](CO)CCO,"[83.367708195004, None, None, 94.4626948239926, None, 86.3697112510223, 94.3051900649979, 94.8348076610519, None, None, None, 93.299293138005, None, 104.052914871035, 94.4407320090481, None, 90.3449807660089, None, 105.071361978032]"
OCC[C@H](O)[C@H](O)CO,"[97.4000644529958, 89.2324073090713, None, None, None, None, None, 97.0756423000301, 105.132857860055, 92.3009263190644, None, 98.5295806530689, None, None, 104.82788848604, None, 106.796384219064, 93.0194241240696, None, 104.189084324048]"
CC(=O)/C=C/OC(C)=O,"[84.3597999240318, None, 99.490924440996, None, 105.703891049969, 78.2541373539664, 97.7903750510091, None, 95.8808651640147, None, None, 113.343185616014, None, 96.8993122710116, None, None]"
CO/C(N)=N\C#N,"[72.4948597519183, 104.809690724979, None, None, None, None, 100.215069827023, None, None, 102.444609303994, None]"
CN1CC=CC1=O,"[95.4390988280243, None, None, None, None, None, None, 91.7738187589685, None, None, 73.882282151018, None, 114.039093097041, 116.818957967014]"
CC(=O)[C@@H]1CCC=C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 94.6434174160357, None, None, None, 96.8378163890242, None, 83.1349023560211, None, 107.862522010048, 107.824871470036, None, 99.6114061690485, None, None]"
O=CNN1NC=NN1,"[None, 82.3097280209642, None, None, None, None, None, None, 94.0830518790237, 92.1321263980269, 66.1024255690062, 115.187434566995, 71.065394249996]"
Cc1cncc(N)c1N,"[105.006101041983, None, None, None, None, 106.821484579001, None, 108.88034160801, None, 90.3098402620263, None, None, 106.178915363018, 105.63486506, 84.9389907310319, None, 87.4998549600226, None]"
C[C@@H]1C[C@H](O)CCN1,"[None, None, None, None, None, None, None, None, 101.091072391022, None, None, None, 100.069487739033, None, None, 104.283210674024, 99.3647951320291, None, 90.8645582180169, None, 95.2590037450153]"
Cc1cc(CCO)ccn1,"[99.9239056509729, None, None, None, None, 96.6501911979985, None, None, None, None, 91.1205818900483, None, None, 111.688444383019, None, None, 93.9876705110148, None, None, 112.455260381045, 105.624197407027]"
C=Cc1cc(C)ccn1,"[None, 111.30440887499, None, None, 102.986149571017, None, None, None, None, None, None, None, None, 90.8313002409939, None, None, 112.589547306991, 105.331778213017]"
C=CCN1CCNCC1,"[None, 92.3818749800384, 67.383798947017, None, None, None, None, None, None, 110.004837736025, None, 107.390007733028, 77.7803680590211, None, None, None, 91.6596121210428, None, 95.6869648830406, None, None, None, None]"
N#C/C=C(\C#N)C(=O)O,"[None, None, None, None, None, None, None, 102.327892630003, 109.426901947022, 115.801138369015]"
C1=CC=C2C=C2C=C1,"[None, None, None, None, None, None, None, None, None, 108.693971435017, 104.634615713993, 121.006953032998, 94.9810172580038, 111.143139062005, 104.620183006994]"
CC[C@@H]1NC(C)(C)CO1,"[91.240436109031, None, None, None, 84.4181582609914, None, None, None, None, 98.8784756570441, None, None, 100.410852635028, None, None, 92.152834195046, None, None, None, None, None, None, 92.883254671021, None]"
CO/C=C(\C#N)C(=O)OC,"[69.4194381430139, 107.976101138975, None, None, None, 105.028691365997, None, 103.153694474023, 95.2608862719749, 97.7640196730043, None, None, 110.442839018025, 98.3388179169085, None, None]"
CN(C)/C=C(/C#N)C=O,"[71.8535455539679, None, 104.809690725015, None, None, None, 89.7319044729874, None, 91.2617714150485, None, None, None, None, None, 99.7136901360399, 84.0667532210226]"
CCC(=CC(=O)OC)CC,"[74.9722652840483, None, None, 105.895281295021, None, 101.06785455801, 93.4191473569878, None, None, 100.388889820047, None, None, 82.9792801240216, None, 112.248182411032, 97.4590502990252, None, None, None, None, None, None, None]"
CCOC(=O)/C=C(/C)CC,"[89.3648117079868, 94.0253210509911, None, None, 106.443724160991, None, None, None, None, 101.409846963038, None, None, 95.4397263370227, None, 111.113018630009, 86.5836918200171, None, None, None, None, 100.380104694034, None, None]"
CCOC(=O)C(C)=C(C)C,"[None, 89.6955089509722, 95.6173113839667, None, 99.3955430729871, None, None, None, None, 101.430554760021, None, None, 95.6028786770032, None, 86.7267638720126, None, None, 84.2186103989959, None, None, None, None, None]"
COC(=O)CCCC(C)=O,"[95.1535822330318, 101.28999274402, None, 95.1548372510286, 86.3759863410065, 84.4934593409797, 84.952168419963, 85.5533220420147, None, 98.1543302709819, None, None, 92.4490184430116, None, 97.9685876069158, None, 90.2615220690413, None, 95.0651034640412, None, None]"
C=COCCNCCO,"[None, 104.134491041007, 68.7699663279772, 83.2597766469912, 84.9233030060002, 86.6539728279824, 81.3665819939913, 97.6849535389899, 115.622925813001, None, 108.653810859012, 97.627222710993, None, 91.2818517029978, None, 94.4946977830188, 91.7644061239922, None, 92.6460562690135, None, 106.660842275014]"
CCOC1(C)OCCO1,"[87.6843426059848, 90.4547948409814, 92.4013277589893, 92.4050928129798, None, None, None, None, None, 101.391649202013, None, None, 93.9481374440076, None, 103.657584200999, None, None, None, None, None, None]"
CCC[C@]1(C)CN1,"[88.9236728810304, 84.99797657699, None, None, None, None, None, 100.140396256033, None, None, 96.7179621700414, None, 95.5288326150118, None, 97.3875142730275, None, None, 104.453893122021, None, 92.9905587100354]"
CCN(/C=C/O)CC,"[79.5355107320129, None, 90.3029376630081, None, 104.785217874005, None, None, 100.103373225019, None, None, 89.0516847170283, None, 98.826392410033, 107.060565508003, 66.2053370450317, None, None, None, None, None]"
CN(C)CCCC#N,"[79.6290095729908, None, 81.0773003450439, 83.1719253870703, 83.9199161150009, None, None, 91.1519573400404, None, None, None, None, None, 91.187097844023, None, 98.5408758150404, None, 92.176052028023, None]"
C#CCCCN(CC)CC,"[None, 125.370650619003, 78.3093581460053, 81.3772496470357, 77.1741943650178, 76.3138795259783, 80.9235606400397, None, None, 131.480078243023, 89.2945307000215, None, 97.5280762890293, None, 93.2936455570193, None, 90.3286655320145, None, 99.303299250006, None, None, None, None, None, None, None]"
N#CCCC1=CCCCC1,"[None, None, 70.3293261930352, 100.353749316065, None, None, None, None, None, None, 91.465711840033, None, 86.8943087750176, None, 106.456901850029, 83.0752890010289, None, 97.2789552160162, None, 97.7182115160129, None, 84.1979026020125, None]"
c1cnc2c(c1)NCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.918740186008, 106.869802772021, 111.045247658002, 88.2133326930047, 88.8690795980256, None, 98.592959062016, None, 85.6229755410172, None]"
C=C=C=C(C)C,"[None, None, None, None, None, None, None, 78.7178665049905, None, None, None, None, None]"
C#CC(C)(C)OC,"[None, 117.506080322027, 72.8581874630354, None, 72.622244078989, None, 131.194561648031, None, None, None, None, None, None, 94.9766246950148, None, None]"
N[C@]12CCC[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 99.2236056070289, None, 97.9309370670466, None, 95.8927878350203, None, 97.624712675035, None, None, 96.0590777200285, None, 96.21783749702, None, 100.200637120023, None]"
COCc1cc(C)on1,"[85.385777138974, 76.2517561349925, 103.923020507971, None, None, None, None, None, None, 96.5566923570206, None, None, 85.0701401120218, None, 120.438429879043, 90.1818284260285, None, None]"
COc1cc(C)nc(C)n1,"[84.4765165979868, 106.070983815005, None, None, 100.835048718991, None, None, None, None, None, None, None, None, 115.224457598009, 92.3448519490249, None, None, None, None, None]"
C=C(CC)NC(C)=O,"[None, 98.276694525994, None, 107.918370310978, 83.9977272310185, 86.2598971760142, None, 111.666481568039, None, None, None, 100.114668387026, None, None, 94.7419363290367, 97.0505419400222, None, None]"
C=C[C@H](C)NC(C)=O,"[None, None, None, None, 98.722853425009, 89.3447314200018, None, 109.135110262009, None, 107.231875465035, None, 101.835298065034, None, None, 107.708154796009, 97.4126146330354, None, None]"
CCNCC1CCCCC1,"[82.1879912750219, 81.9784032689804, 82.8029500949674, 79.8210273270054, None, None, None, None, None, None, 100.346219208012, None, None, 90.160493120011, None, 92.4791388750069, 90.3587859640098, None, 95.654334415016, None, None, None, None, 97.4828956410363, None, None, None, None, None]"
OCN(CO)CO,"[93.0112665069831, None, None, None, None, None, None, 91.7951540650216, None, None, None, None, None, None, None]"
CN(C)CO,"[None, None, 81.9194174230044, 91.8108417900355, 92.7357900560188, None, None, None, None, None, 93.2020292430009, None, None]"
CC1=C[C@H](C)N(C)C(C)=C1,"[101.697246085026, None, None, None, None, None, None, 99.021547709004, None, None, 88.3921727580169, None, None, 111.045247658002, None, 100.406460072003, None, None, 87.2563814679952, None, None, 82.637287719029, None, None, 113.98073476001]"
CCOC(=O)C(C)(C)C=O,"[90.5840616950474, 94.5260732330109, 99.5750106470334, None, 75.4987453350388, 74.4357450890118, None, 71.2994551070828, None, 101.576136848046, None, None, 96.4010701250568, None, None, None, None, None, None, None, 88.2214903100555]"
COC(=O)C(C)(C)CO,"[None, 102.98677707998, None, 93.6174402010222, 83.3388427810056, None, 78.4342324370111, 99.4727266800063, None, None, None, None, None, None, None, None, None, 97.5920822070104, None, 105.520030913005]"
Cc1ccc([C@H](C)O)o1,"[112.257595046009, None, None, None, None, None, None, None, None, 86.466347637028, None, None, 118.181907515033, 118.240893361026, None, 101.480755480002, None, None, 104.36980691602]"
CC1=C(C)CN(C)N(C)C1,"[101.675910779008, None, None, None, None, 61.2040903150316, None, None, None, None, 86.7681794660151, None, None, None, None, None, 78.8791363180293, None, 92.1986423520373, None, None, None, None, None, None, None]"
Cc1ccc(CN)o1,"[112.083147544057, None, None, None, 103.382107750017, 72.1001565910231, None, None, 86.3245306030294, None, None, 118.050130625044, 118.068955895032, 77.8412364320458, None, 100.727744680048, None]"
Cc1c[nH]c2c1CCCC2,"[108.771782550999, None, None, None, None, None, None, None, None, None, None, 89.1740489720047, None, None, 117.811049696006, 89.9515326230036, 87.1817078970054, None, 97.3893968000227, None, 97.6648732510049, None, 84.3422296720048, None]"
CC(C)(N)O,"[85.8200133670191, None, 89.0027390150092, 95.394545689012, None, None, None, None, None, None, None, None, 103.892900076011]"
CC#CC(C)(C)N(C)C,"[125.150394959988, None, 116.512106065968, 69.5907481000095, None, 64.6729600670126, 81.6006428510067, None, 90.3010551360128, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C)OO,"[89.2951582090199, 88.1461892299959, None, None, None, 44.3090379990265, 100.178046796045, None, None, 97.142785763039, None, 97.526193762034, None, None, 100.845088863037, None, None, None]"
CC/C=C(/C)O,"[72.1296495139842, 99.0736309559795, None, 101.042754197966, 109.443217181016, 100.198127083994, None, None, 81.0258446069955, None, 110.171127620997, 88.2955363720112, None, None, 78.6049148850082]"
CC=C=C/C=C/C,"[None, None, None, None, None, 102.431431615027, 88.9406156240233, None, None, None, None, 108.806295546019, 107.125826444017, 82.2664299000379, None, None]"
C=C[C@@H]1C[C@@H]1C(=O)OC,"[None, None, None, None, None, None, 98.8765931300132, 91.8786127619892, None, 109.574366562042, None, 105.103364937023, None, 107.868169591033, None, None, 98.2095510630209, None, None]"
C=CC[C@@H]1O[C@@H]1C,"[None, 96.527199433988, None, None, None, None, None, 109.394898987995, None, 105.831902886002, 82.2438395759879, None, None, None, 97.3385685710084, None, None]"
O=C(O)/C=C/C=N/O,"[None, None, 107.034210130034, None, 115.543232170024, None, 66.207219572027, 113.420369223034, None, 110.189952891021, 105.983132555048, 81.3439916700483]"
CC(=O)O[C@@H]1C=CC(=O)O1,"[96.476371205045, None, 98.6255895300406, None, None, None, None, None, None, None, 97.2777001980194, None, None, None, 116.227216980045, 117.668605153044]"
C=COC/C=C/CC,"[None, 101.541623852991, 52.8663782320015, 99.2229780979948, None, 99.9759888979841, 75.8859183879887, 115.69006927601, None, 108.350724012028, 82.8431106710444, None, 108.531446604035, 106.647664586012, 83.56537353004, None, 100.442855594018, None, None]"
CCC[C@@H]1CC(=O)OC1=O,"[88.5289697199925, 88.3532671999724, None, None, None, None, None, None, None, None, 99.5461452329993, None, None, 96.037742414011, None, 97.1666311050144, None, None, 93.1298657080047, None]"
CC[C@@H]1CC(=O)OC1=O,"[90.0858195489855, None, None, None, None, None, None, None, None, 99.4313110860395, None, None, 96.8120885200178, None, None, 93.2189719860294, None]"
CCOC(O)OCC,"[None, None, 94.49595280098, 104.334038903003, None, None, None, None, None, None, None, None, 95.8237618450519, 109.809682437018, None, None, None, None, None]"
C=CCC(=O)OC/C=C/C,"[None, 95.5464028669674, 78.7875200039752, None, 100.504351476006, 78.9349846189596, 99.3509899338856, None, 102.315342449999, 109.666610384987, None, 107.806046200012, 80.715227651995, None, 82.8261679280158, None, 108.602982629997, 106.604993974012, 87.1961406040047, None, None]"
C=CCC(=O)OC(C)(C)C,"[None, 95.6022511679691, 77.2080798509679, None, 99.8931577099792, 92.6209559090055, None, None, None, 109.635234934995, None, 107.683681945, 80.7779785520149, None, 102.186703105003, None, None, None, None, None, None, None, None]"
COC(OC)OC(C)=O,"[None, 93.3501213670194, None, None, 98.268536908979, 102.923398670998, 95.2351584030042, None, None, None, None, 98.0689890469834, None, None, None, 97.7527245109971, None, None]"
OCCC1=NCCO1,"[100.257740438986, 83.4580694909542, 111.423008076011, None, None, None, None, None, 106.623819244, 93.5741420800245, None, 95.7585009090026, None, 86.8754835050295, None, 94.3020525200058, None]"
CC1=NN(C)C[C@@H]1C,"[105.043751581995, None, None, 73.5873529210136, None, None, None, None, 83.0777990370226, None, None, 91.8704551450098, None, None, 88.5038693600202, None, None, 100.102745716021, None, None]"
C#CCCCN1CCCC1,"[None, 124.482097874999, 77.7169896500028, None, 77.6586313129718, None, None, None, None, None, 130.484848969003, 88.1066561629887, None, 97.0812898810159, None, 89.1872266610071, None, None, None, 95.7365380940224, None, None, None, None, None]"
Cc1cc(=N)ccn1O,"[106.952006451028, None, None, None, None, None, None, 41.2825620919986, None, 88.9249278990629, None, None, 113.074611764015, 92.9478880980361, 113.596071743018, 112.755837192035, 66.42810274004]"
CCC(=O)N1CCCCC1,"[87.368705578997, 83.9763919249654, None, None, None, None, None, None, None, None, 100.417127725047, None, None, 93.1838314820112, None, 90.9185239920234, None, None, None, 97.4483826460165, None, None, None, None, None]"
N#C[C@H](N)CCC(=O)O,"[None, None, None, None, 88.1028911089982, 95.7710510890423, None, 112.554406803008, None, 106.738025882033, None, 99.6948648660161, None, 93.8414609140273, None, 114.364142759041]"
OCc1ncccc1O,"[87.3567829079914, 96.8572691680108, None, None, None, None, None, 113.541478460013, None, 102.074378994037, 83.1035269060289, None, 108.115408137015, 112.647905644022, 111.572982727025, 87.5318579190131]"
NC(N)=NCCCC=O,"[100.091450554014, None, None, 85.2401950510205, 80.3945705530198, 85.5476744610289, 86.744961633038, None, 100.257740439022, None, None, None, 87.8926755940296, None, 97.2005165910359, None, 87.9673491650194, None, 89.605147655022]"
NCCCCC=O,"[86.2153440370197, 81.2329225770077, 88.144934211999, 81.9978560480383, 84.5260898090043, None, 98.2290038420431, None, 88.7711881940231, None, 96.6589763240477, None, 95.6612370140342, None, 86.1011373990227, None, 87.7452109790452]"
N=C(N)CN1CCCC1,"[None, 104.459540703007, None, 74.8881790779752, None, None, None, None, None, 94.2838547590161, 101.264264875013, None, 85.7221219630165, None, 89.1156906350093, None, 96.1990122269962, None, None, None, None, None]"
NCC#CCN1CCCC1,"[75.4146591290371, 116.643255447029, None, None, None, None, None, None, None, None, 100.323001375035, None, 79.8197723090442, None, 77.0160620970247, None, 89.7275119100341, None, 95.9900517300244, None, None, None, None, None]"
O=CCC1CC=CC1,"[None, 84.7865060439889, 78.5082784990025, None, None, None, None, None, 88.9261829170241, 88.983913745021, None, 93.6299903810261, None, None, None, None, None, None]"
CC(=O)N[C@H](C#N)C(N)=O,"[93.1995192070072, None, 98.3086974849489, None, None, None, None, None, None, 97.3919068360164, None, None, 110.654937059989, None, 115.471068634993, None]"
C#C[C@H](OC(N)=O)C(C)C,"[None, None, None, 100.773552836932, 107.415108093036, None, None, 90.2646596139977, None, 131.59428488102, None, 113.62744719301, None, 95.8563923130052, None, None, None, None, None, None]"
C/C=C/C(=O)N(C)C,"[103.565340377911, None, 95.9913067479856, None, 89.825403314001, None, None, 85.1479512280037, None, None, 108.316211017008, 106.335792613014, 90.921034028017, None, None, None, None, None]"
CC1(CO)CCCCC1,"[86.6803282059872, 82.2457221029832, 94.074894261973, None, None, None, None, None, None, 99.4244084869856, None, None, 92.2739434319899, None, 101.463812737009, None, None, None, None, 97.2438147119979, None, None, None, None, None]"
CN(C)/N=C/c1ccco1,"[66.2856581970786, None, 61.9125479759907, None, 115.700736929019, None, None, None, None, None, 89.2556251420484, None, None, None, None, None, 100.207539719042, 118.963156220058, 118.038835463073, 117.882585722039]"
Cc1cn(O)cc/c1=N\O,"[108.374569354003, None, None, 33.4901553300185, None, None, None, None, 65.3713775840328, None, 88.501986833025, None, None, 102.347345409025, 64.5593809380497, 112.422629913056, 114.797751478052, 80.6418090990376]"
CC(C)(C)[C@@H]1C=CCCC1,"[84.8210190389731, None, None, None, None, None, None, None, None, None, 99.5863058090049, None, None, None, None, None, None, None, None, None, 105.974974937998, 107.392517769021, 83.278601917015, None, 97.2099292260121, None, 96.3251415359988, None]"
CC1(C)CC=CCC1,"[86.7324114529983, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.1589970440037, None, 107.622186063012, 107.992416373005, 83.3275476190341, None, 97.8368107170345, None]"
N#Cc1ncccn1,"[None, None, None, None, None, None, None, None, 106.770656350022, 114.365397777002, None]"
N#CCCC1CCC1,"[None, None, None, 90.847615475024, None, None, None, None, 91.7687986870168, None, 98.2221012430249, None, 97.0185389810316, None, None, 98.8301574640235, None, None, None]"
CN(C)Cc1nnc(N)o1,"[80.6813421660448, None, None, None, None, None, None, 118.662579409032, None, None, 92.0649829350537, None, None, None, None, None, 81.2140973070552, None, 91.5240701770283, None]"
OC[C@H](O)c1ccco1,"[98.3507405879854, None, None, None, None, None, None, None, None, 103.934315670013, 93.9098593949973, None, None, 106.112399409007, 118.784943664008, 118.279171410001, 117.866897997007]"
CCCC/C=N\N(C)C,"[89.5995000740363, 88.3840151410018, 71.4117792180132, 87.9711142190099, None, 54.5342971540351, 67.7973273780074, None, 100.137258711005, None, None, 97.3122131930036, None, 97.7696672540257, None, 81.8064658030221, None, 100.691349158033, 87.1409198120014, None, None, None, None, None]"
CCCCC(=O)CC(C)=O,"[89.5907149479871, 87.9497789129924, 83.319390002019, 85.307338513958, None, 78.286767821991, 77.7094595420218, 86.4650926190312, None, 98.9148711789879, None, None, 97.3021730490646, None, 96.8710743660116, None, 89.7413171080349, None, 90.938604280044, None, 95.2251182590295, None, None]"
CN(C)N=C1CCCC1,"[66.7575449650287, None, 54.9653958369811, None, None, None, None, None, None, 93.6789360830096, None, None, None, None, None, 83.0558362220067, None, 96.4964514929943, None, None, None, None, None]"
CC/C(C)=C/N1CCCC1,"[72.5048998959999, 94.9465042629839, 96.9357077930267, None, 91.9526588239806, None, None, None, None, None, 99.9383383580078, None, None, 82.6818408580235, None, 82.9968503760129, None, None, 101.921266798031, 88.6758068260142, None, 98.5684862110421, None, None, None, None, None]"
CCCC/C=C/OCC,"[89.0221917940314, 87.769056320985, 74.036649364985, 104.330901357975, None, 100.082665428, 63.8584533850002, None, 100.126591058032, None, None, 96.9363353020252, None, 97.518036145019, None, 84.40686309902, None, 107.561317690023, 108.097837885024, 95.9147506500362, None, 101.485775552025, None, None]"
CC[C@H](O)C#CCO,"[92.1277338350023, None, None, None, None, 119.538581972996, 82.0938649250099, 99.671019524005, None, None, 98.4153740150363, None, None, 104.934565016021, 81.5077715190272, None, 104.084290321027]"
C=C[C@H](CC)OC,"[None, None, None, 90.7848645750754, None, 85.5558320780797, 109.352228376067, None, 107.320354234061, None, 98.1009920060809, None, 100.147298855087, None, None, 95.165504904073, None, None]"
CC#C/C=C/C,"[122.045480427998, None, 137.800348890975, None, None, None, None, None, 99.7180826989932, 107.289606292996, 82.5350037520019, None, None]"
C=C[C@H](CCCC)OC,"[None, None, None, 89.2411924349778, 87.4603218929797, 89.2443299800056, None, 85.5188090469948, 109.347835813007, None, 107.327256833008, None, 98.347603043029, None, 97.3511187510124, None, 97.0976051150104, None, 100.100863189026, None, None, 95.1661324130001, None, None]"
C1N=NN=N1,"[None, None, None, None, None, 87.1873554780268, None]"
CN1CCN(C)C1,"[77.5268544230191, None, None, None, None, None, None, 90.2408142720222, None, None, 91.0252005220037, None, None, None, None, None, None, 86.4343446780018, None]"
CCN1CCN(CC)C1,"[81.1055382500439, 75.9216864010054, None, None, None, None, None, None, None, 100.25460289403, None, None, 90.137275287034, None, 91.3985683770241, None, None, None, None, None, None, None, None, 86.7317839440356, None]"
Cc1cc(C)c(O)cc1N,"[104.317723669009, None, None, 103.894782603006, None, 112.952247509003, None, None, 105.997565262048, None, 88.8571569270557, None, None, 110.608501394035, 88.2522382510492, None, None, 83.7925317880372, 112.364271575989, 90.4585598950432, None]"
CCOC(=O)[C@@H]1CC[C@@H]1C,"[None, 93.1493184869913, 101.435574832044, None, None, None, None, None, None, None, 101.416122053022, None, None, 96.027074761038, None, None, 99.777696054021, None, 99.0253127630301, None, None, 98.9801321150372, None, None]"
O=C(CCC1CC1)C1CC1,"[None, 84.0228275909908, None, 96.1695193039993, None, None, 95.1880952279803, None, None, None, None, 89.6672710460435, None, 95.1686424490294, None, 103.731002754027, None, None, None, None, 102.635999549045, None, None, None, None]"
O=C(CC1CC1)CC1CC1,"[None, None, 91.1368971239714, None, None, None, None, None, None, None, None, 87.6065314900029, None, 104.637753259021, None, None, None, None, None, None, None, None, None, None, None]"
O=C(CC1CC1)C1CC1,"[None, None, 91.1720376279897, None, None, 95.4604341339705, None, None, None, None, 88.4367258970114, None, 105.012376132038, None, None, None, None, 104.122568370038, None, None, None, None]"
CCCCC(=O)C1CC1,"[89.2217396558843, 87.5456631169783, 83.1085469779806, 84.498479412967, None, 95.7810912329813, None, None, None, 99.5856783000064, None, None, 97.0097538550181, None, 97.6880910840177, None, 89.9716129110242, None, 104.036599637005, None, None, None, None]"
CCC(=O)CC1CC1,"[84.6208436680148, 83.8527726519564, None, None, 91.1262294709983, None, None, None, 100.392654874002, None, None, 89.6440532130308, None, 87.553820734029, None, 104.624575570019, None, None, None, None]"
C1CCC(=C2CC2)CC1,"[None, None, None, None, None, None, None, None, None, None, 97.5487840860483, None, 97.787237506017, None, 85.3042009690373, None, 96.0898256610222, None, None, None, None, None, None, None]"
O=C(C1CCC1)C1CC1,"[None, 84.8542770159961, None, None, None, 94.9653295330077, None, None, None, None, None, None, None, 98.6387672190073, None, None, None, 103.803793798022, None, None, None, None]"
CN(C)Cc1nc(N)n[nH]1,"[None, None, None, None, None, None, 114.446973947046, None, None, None, 93.0131490340497, None, None, None, None, None, 85.0663750580313, None, 95.2106855520303, None, 93.3243934980487]"
COC(=O)[C@@H]1CC[C@@H]1C,"[92.0806706600141, 101.51589598402, None, None, None, None, None, None, None, None, None, None, None, 99.7996588690012, None, 99.054805686027, None, None, 99.0159001280182, None, None]"
Cc1cc(O)ccc1C#N,"[106.070983815041, None, None, 114.040348115002, None, None, None, None, None, None, 90.5639814070624, None, None, 112.452122836017, 90.9247990820075, 112.862513722015, 112.651043189014]"
CCCOCCC(=O)OC,"[90.2401867629882, None, 87.3530178540009, 86.5090182489917, 82.6492103899989, 94.6101594390127, None, 101.546016415979, 93.5747695890586, 100.016149474025, None, None, 98.1041295510017, None, 93.9952006190315, None, 94.1602354860429, None, 93.4743681490267, None, None, None, None]"
CCOCCC(=O)OC,"[None, 87.2814818280032, 85.7039242020268, 82.6410527730195, 94.5850590790047, None, 101.643280311019, None, 101.311955559035, None, None, 93.8458534770519, None, 94.140782706985, None, 93.4749956580251, None, None, None, None]"
C=C(C)C(=C)CC,"[None, 89.9176471370178, 105.860140791038, None, None, 77.5237168780271, 107.976101139046, None, 88.5622276970512, None, None, 108.230869793045, None, 86.1820860600323, None, 99.8115815400425, None, None]"
C=CC(C)=C(C)C,"[None, 108.657575913038, None, None, 95.4265486480203, None, 108.832650924024, None, 95.9436160640346, 87.566370914033, None, None, 81.9853058680343, None, None, None, None, None]"
O=CCC[C@H](O)CO,"[None, 84.4187857699542, 83.8992083179819, None, None, None, 96.7587502549741, 88.9594408940115, 87.1955130950062, None, 95.2684163799915, None, None, 106.567970942999, 91.7869964479708, None, 107.099471066012]"
CC1=NC(C)(C)CN(C)N1,"[97.5299588159889, None, None, 74.5612468889803, None, None, None, 61.5379251029735, None, None, 94.8266500440011, None, None, None, None, None, None, None, None, 93.5208038150165, None, 93.8577761480218, None, None, 71.22540904502]"
C/C=C1/CC(=O)NC1=O,"[102.906455928005, None, None, None, None, None, None, None, None, 83.9192886060025, None, None, 105.054419235003, 83.8684603769882, None, None]"
CCC1=CC(=O)OC1=O,"[76.6966600160463, 112.487890848998, None, None, None, None, None, None, None, 100.986278388037, None, None, 82.2156016710235, None, 118.277288883041]"
CC1CCN(CCN)CC1,"[88.9663434930297, None, None, None, 81.8786293379826, 74.1257556430097, 86.9168990990319, None, None, None, 100.485526206017, None, None, 95.6411567260135, None, None, None, None, 91.3778605800051, None, 88.2403155800079, None, 101.185198740999, None, None, None, None, None]"
CC(C)N(C)CCN,"[82.7583969560442, None, 75.9172938380165, 77.1321512619812, 78.9356121279937, 73.1631568370145, 87.6128065800584, None, None, None, 93.5151562340307, None, None, None, 91.5366203570323, None, None, 93.0821750240181, None, 88.8389591660303, None, 101.054049360045, None]"
CCc1cccnc1C,"[78.2560198809973, None, None, None, None, None, None, 98.6199419490192, None, 99.6496842180232, None, None, 86.5077632310305, None, 110.156694914034, 112.219944506032, 105.912224038014, 90.8827559790066, None, None]"
CCCc1ncccc1O,"[87.614689107018, 78.0363917309811, 97.071877246004, None, None, None, None, None, 112.603352504992, None, 100.225109971033, None, None, 95.0625934280475, None, 87.2795993010436, None, 106.877960389036, 112.161586169037, 111.086035743042, 86.4399922590232]"
CC(C)Cc1cccnc1,"[88.4473935500202, None, 76.2799940399925, 103.22711302698, None, None, None, None, None, None, None, None, None, 95.1805651199993, None, None, None, 88.6387837950006, None, 110.350595195008, 111.910582568993, 106.200878177998, 105.732128955004]"
CC(C)C[C@@H]1CCCCN1,"[86.4324621510066, None, 86.7004084940078, None, None, None, None, None, None, None, None, None, None, 94.0679916630261, None, None, None, 98.0062381469991, None, None, 98.5402483060063, None, 97.5224287080079, None, 98.3896461459942, None, 90.6286148340062, None, 94.0196734700054]"
N#CCC(=O)C1CC1,"[None, None, 75.9022336219832, None, 98.3287777729695, None, None, None, 88.4750039460218, None, 102.511125258004, None, None, None, None]"
CC(=C(C#N)C#N)N(C)C,"[97.6849535390256, None, None, None, None, None, None, None, None, 91.4726144390155, None, None, 92.437095772006, None, None, None, None, None]"
CCN(CCN)CC(C)C,"[83.0163031550708, 76.5247225500167, 78.1160853740296, 74.381779315041, 87.6153166160521, 77.5450521840445, 80.378255319061, 87.7665462850626, None, 99.4037006900735, None, None, 91.9771316750615, None, 94.5348583590244, None, 88.7040447310499, None, 100.953647920048, None, 95.9674614060458, None, 94.5944717140523, None, None, None, None, None, None]"
CCCN(CCC)CCN,"[89.0121516500211, 82.3247882369976, 77.6843591820138, None, None, None, 79.0102856989835, 75.5972642480398, 87.5048750320099, 100.680681505024, None, None, 96.5221793620364, None, 96.7305123500098, None, None, None, None, None, None, None, None, 95.5420103039428, None, 88.5559526070671, None, 100.787985544039, None]"
COCCN(C)CCN,"[83.6312619750163, 83.6456946819442, 78.1976615439663, 77.6109406289852, 77.1221111179709, 79.1037845399971, 74.1903890699892, 86.9162715900335, 95.4516490080283, None, None, 92.2124475500025, None, 90.5533137539823, None, 93.2390522740501, None, None, 91.3069520630058, None, 88.400330375032, None, 99.7908737430234, None]"
CCN(CCN)C(C)C,"[81.1287560829853, 75.8940760049681, 77.5977629399828, 72.969884065003, 87.7954116990254, 74.6672959099979, 83.1010168699283, None, 99.4946894950222, None, None, 90.7654117960176, None, 91.2743215950168, None, 88.9130052280217, None, 101.683440887025, None, 94.4865401660037, None, None, None, None, None, None]"
C#CC[C@](C)(O)C=C(C)C,"[None, 127.146501089014, None, None, None, None, None, 96.425542975995, None, 131.636955493019, 90.4955829260211, None, 100.982513334011, None, None, 108.559684509, 106.81395447102, 88.0595929880005, None, None, None, None, None]"
O=C1C[C@@H]2CCCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 92.8926673060329, None, None, 99.4576664640086, None, 97.6209476210088, None, 98.6588475070279, None, 91.1149343090268, None, 75.9398841620308, None]"
O=C1CCN2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 94.832925134021, None, 91.4035884490115, None, 92.9328278820028, None, 98.6663776150089, None, 97.6040048780159, None, 100.093960590007, None, None]"
O=C1CCN2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 90.2772097940374, None, 89.450152932021, None, 90.0161660500187, None, 96.2692932350328, None, 95.715830297039, None, None]"
O[C@@H]1C[C@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, 102.595211464006, None, 97.9754902060054, None, None, 95.8312919529972, None, 96.303806230017, None, 90.0952321839975, None, 88.8992000300209, None]"
CCc1ccc(C#N)nc1,"[78.3721090459896, 103.494431860983, None, None, None, None, None, None, None, None, 100.317981303048, None, None, 86.2228741450364, None, 110.880840300025, 113.378326120033, 106.351480338046]"
c1ncc2nonc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.164353839035, 105.165488328044]"
CC[C@H](CO)CCCO,"[89.1150631259753, None, None, 95.7459507289987, None, 87.5393880269941, 86.5309810640075, 95.4359612829966, 98.6061367509827, None, None, 96.9815159499824, None, None, 89.8385810030034, None, 101.864163478997, 92.6862168449834, None, 94.6860880279993, None, 91.0051202339831, None, 104.615162935007]"
N#CCc1ccc(O)cc1,"[None, None, 95.7051626439946, None, None, None, None, None, None, None, 80.8250417270031, None, 111.412340423003, 112.08754010701, None, None, None]"
CO[C@@H]1OCCC[C@@H]1O,"[86.8566582350414, None, None, None, None, None, None, None, None, 96.214699952028, None, None, None, 95.5564430110134, None, 100.981258316014, None, 98.6688876510383, None, None, 108.326251161018]"
C[C@@H]1CCC(=O)CC1=O,"[None, None, None, None, None, None, None, None, None, 101.092954918018, None, None, None, 97.2714251079995, None, 89.9841630910282, None, 88.5308522470235, None]"
CC1(C)CC[C@H](O)C[C@@H]1O,"[86.2818599910301, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4891707310205, None, 96.7926357410313, None, None, 103.943728305025, 99.2236056070289, None, None, 103.400305511006]"
C/C(N)=C/C(=O)O,"[102.575758685019, 114.048505732017, None, None, None, None, None, None, None, None, None, None, None]"
C/C(N)=C/C(=O)OC(C)C,"[102.235648806986, 113.255961865021, None, None, None, None, None, 87.9836643990138, None, None, None, None, None, None, None, 96.663996396035, None, None, None, None, None, None]"
CCC(=O)OOC(C)(C)C,"[87.0235756289766, None, None, 77.683104164017, 42.2169229929938, 79.3391004149737, None, None, None, 100.720214571996, None, None, 92.1377739790126, None, 100.728372189011, None, None, None, None, None, None, None, None]"
O=Nc1ccccc1NO,"[None, 57.7201603469816, None, None, None, None, None, 90.9348392260178, 58.8597166909937, None, 113.149285335005, 112.942834874026, 110.545750494015, 112.416354823, 83.6864827670196, 71.3327130839988]"
CC(=O)Oc1ccncc1,"[None, None, 85.8137382769992, 104.686698961004, None, None, None, None, None, None, 97.1867113929994, None, None, 112.294618077022, 106.343950230029, None, None]"
N#CC1=CCCC=C1,"[None, None, None, None, None, None, None, None, None, 71.7675768210067, None, 75.7522589710052, None, None, 112.000316356016]"
C/C=C1/CC(=O)OC1=O,"[103.72535517297, None, None, None, None, None, None, None, None, 83.8157496210142, None, None, 105.293500164006, 82.0041311380224, None]"
C#Cc1ccc(N)cc1,"[None, 140.489852464997, None, None, None, 106.987774464045, None, None, None, 123.486868601051, 111.995923793027, 111.953880690026, 92.3875225610241, None, None, None]"
OC[C@@H]1CO[C@H](CO)CO1,"[97.9980805300554, None, None, None, None, None, None, None, None, None, 104.339058975026, 92.1365189610158, None, None, 94.3371930240241, None, None, None, None, None, None, None]"
CC(C)OC(=O)NCO,"[None, None, 96.0647253010142, 103.576635539989, None, None, 100.931685104997, None, None, None, None, 97.2218518970177, None, None, None, 110.464801833005, 95.743440693005, None, 105.490537990008]"
CC1(C)C(N)C(C)(C)C1O,"[None, None, None, 87.7558786320182, None, None, None, None, 97.3498637330155, None, None, None, None, None, None, None, 89.878741579009, 96.0264472520039, None, None, None, None, None, None, None, 93.1148054920071, 97.4370874840093]"
CCCCCC(C)(C)CO,"[89.1420460130141, 87.51052261296, 87.0844440020013, 86.3063328419683, 85.2401950509848, 86.4312071330097, None, 83.0031254659971, 95.599113622977, 100.085802973028, None, None, 96.9771233870292, None, 97.3348035170179, None, 96.4707236240236, None, 95.4485114630006, None, None, None, None, None, None, None, 93.9205270480417, None, 103.272921184007]"
O=C1[C@@H]2CCCC[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.5046091100094, None, 96.202149772024, None, None, None, None, None, None, 98.3156000840028, None, None, None]"
CC(=O)CC1(C)OCCO1,"[85.0048791759726, None, 84.0686357479822, 79.0215808610263, 87.2921494809763, None, None, None, None, None, 94.5442709940007, None, None, 94.0328511590078, None, 101.859143407009, None, None, None, None, None, None]"
CC[C@H](C)C=C(C)C,"[90.3449807660446, None, None, None, None, 97.6962487010327, None, 99.7751860180274, None, None, 97.3009180310321, None, None, 100.572749957047, None, None, 106.362775500017, 87.3310550390207, None, None, None, None, None]"
O=C1N=CNC(=O)/C1=C/O,"[None, None, None, None, None, None, None, None, 131.822698156979, None, 104.551784525988, 118.35196245396, None, None]"
CC#CCN1CCCCC1,"[127.079357626005, None, 116.230354525002, None, None, None, None, None, None, None, 91.2027855690191, None, None, None, None, 92.4383507900028, None, 99.7124351180074, None, 97.7376642949995, None, None, None, None, None]"
C#CCCN1CCCCC1,"[None, 123.68265140902, 70.5464443070221, None, None, None, None, None, None, None, 131.603070007034, 87.3059546790128, None, 91.3985683770241, None, 90.9894325090227, None, 98.6306096020279, None, 97.7690397450273, None, None, None, None, None]"
N#CC1=CNC=C(C#N)C1,"[None, None, None, None, None, None, None, None, None, None, None, 85.0368821349988, None, 76.044678165016, None]"
C=C/C(C)=C/C(=O)O,"[None, None, 100.785475508045, None, 107.101981102006, None, 101.15256827301, 109.283202386028, None, 107.76023804302, 88.7711881940231, None, None, None, 111.832771453047]"
CC(=O)O/C=C/C#N,"[98.7567389109948, None, 77.424570455992, 108.151176149997, None, None, None, 96.9256676490164, None, None, 112.678653585016, 108.520778951026]"
C1CCCC2(CCC1)CN2,"[None, None, None, None, None, None, None, None, None, None, None, 92.9027074500432, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.054419235039, None, 94.0460288480459]"
C1=COc2cnccc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.575114600027, 111.971450942018, 107.015384860046, 107.133356552034, 111.978353541036, 73.9036174570355, None]"
CCOCCOC(=O)CC,"[87.5462906260124, None, 85.8865293209938, 85.2464701410047, 95.2809665600312, 100.710801937019, None, 94.2436941830105, 86.7405690700491, 101.358391225061, None, None, 93.7190966590509, None, None, None, 99.3911505100339, None, 91.8804952890558, None, 100.501213931049, None, None]"
C#C/C(=C\C)CC,"[None, 135.975552719016, None, 103.877839860013, None, 78.0495694200192, 126.426748266012, 107.55253256401, 83.3382152720071, None, None, None, None, 100.651816091026, None, None]"
COC(=O)CCCCO,"[90.5520587360212, 101.072247120999, None, 95.0726335720221, 84.7996837329913, 89.0861977120125, 86.5328635910028, 95.1698974670263, 95.8720800380369, None, None, 92.1565992490364, None, 94.2675395250216, None, 94.4294368470409, None, 90.1353927600387, None, 103.235270643995]"
CCCC#COCC,"[91.2724390679859, 76.5912385040271, 115.154804099042, None, 113.844565306997, 52.4064141350213, 91.0521834090426, 100.316726285051, None, None, None, None, 87.6968927860601, None, 96.3885199450171, None, None, None, None]"
CCC(=O)CCC#N,"[84.6653968069023, 85.4987287589742, None, 85.8865293210295, 77.9083798949833, None, None, 100.65809118101, None, None, 89.257507669008, None, None, None, 92.3392043680035, None]"
CC[C@H](N)CCCN,"[90.082054494995, None, None, None, 88.8621769990073, 81.1074207770035, 87.2287710719936, 99.2938866149941, None, None, 98.4498870100205, None, None, 100.476113571006, None, 96.0320948329896, None, 96.6357584909993, None, 91.7411882910152, None, 99.8981777820022, None]"
C/C(CCCC#N)=N\O,"[None, 97.5952197520024, 77.6065480660676, 83.2873870429928, None, None, None, 63.8998689790027, 89.0610973520402, None, None, 84.9917014870415, None, None, None, 92.8048160460407, None, 83.4517944010414]"
CCN(CC)C(C)=N,"[79.4890750659874, 81.648961043956, None, None, 92.878234598998, 94.4871676750022, None, 100.326138919992, None, None, 89.351634018913, None, None, None, None, None, None, 95.5438928310094, None, None, 94.8668106200067]"
CC(C)CNCCC#N,"[88.0087647589861, None, 80.1360368449948, None, 83.5628634940107, 75.4956077899754, None, None, None, None, None, 96.0277022700007, None, None, None, 91.4280612999853, None, 92.3002988099947, 90.9429968429972, None, 92.0599628629951, None]"
OCC1(CO)CCC=CO1,"[None, 85.0469222790091, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.4978270400142, None, 82.8744861210365, None, 111.84971419604, 109.516635734009]"
CCNC(=O)C(C)(C)C,"[None, 96.3935400170045, 96.6495636890358, None, 83.5126627740304, 80.0073975000342, None, None, None, None, None, 91.4324538630099, None, 106.065336234019, None, None, None, None, None, None, None, None, None]"
C#C[C@H](C)[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, None, 131.490118387033, None, 101.448752521047, None, None, None, 98.8866332740236, None, 99.7400455140448, None, 98.8853782560267, None, 94.8762232550187, None]"
CC(C)[C@H](C)C(=O)O,"[87.5167977030155, None, None, None, None, None, 110.059431018958, None, None, None, 94.8868909080274, None, None, None, None, 99.3748352760394, None, None, None]"
CN1C2CCC(CC2)N1C,"[60.1599153391353, None, None, None, None, None, None, None, None, None, None, 91.3709579811295, None, None, 98.8583953691305, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCOO,"[88.4279407709623, 85.7723226829611, 91.128739506992, 73.8873022230053, 43.2648630229875, 101.249832168014, None, None, 94.440104500014, None, 99.2003877740161, None, 86.5893394010029]"
C=CCOCC(=C)C,"[None, 96.4518983540355, 71.2436068059741, 73.6388086589907, 94.3848837080107, None, 100.656836162977, 109.703005907002, None, 106.915610929013, 80.3688426840134, None, 81.7914055870244, None, 110.410836059034, None, 88.8257814770279, None, None]"
C=CCOC1CCCCC1,"[None, 94.7155809510319, 70.3035983240289, 85.9003345189946, None, None, None, None, None, None, 109.558051328011, None, 106.778813967037, 78.1142028470343, None, 93.0871950960411, None, None, None, None, 97.7025237910169, None, None, None, None, None]"
COC(=O)[C@@H]1CCN1,"[None, None, None, None, None, None, None, None, 98.3438379890385, None, None, None, 100.392654874038, None, 96.2059148260145, None, 96.5146492540197]"
C=C1CCC1=C,"[None, None, None, None, None, None, 109.550521219995, None, 87.4452616769999, None, None, None, None, None]"
C=C1C=C(C)C(=O)N1,"[None, None, None, 112.35611395901, None, None, None, None, 112.641630554002, None, None, 85.4654707820225, None, None, 102.563836014014]"
C=C1NC(=O)C=C1C,"[None, None, None, None, None, None, 109.702378397968, None, 112.416354823036, None, 102.285222018004, 117.640994757007, 88.5528150620037, None, None]"
CC1=C(C)[C@](C)(O)OC1=O,"[111.921250222002, None, 110.737140738995, None, None, None, None, None, None, None, 89.0159167040116, None, None, 87.0003577960352, None, None, 101.819610340038, None, None, 104.947115196025]"
CC[C@@H]1CCCCN1N=O,"[89.7005290230309, None, None, None, None, None, None, 43.8980196039941, None, None, 98.902948508018, None, None, 97.5412539780317, None, None, 97.7778248710051, None, 96.5102566910308, None, 98.1493101990303, None, 89.3666942350177, None]"
OC(C1CC1)C1CC1,"[None, 91.8635525459916, None, None, None, None, None, None, None, 103.93808072404, 90.0575816440212, None, None, None, None, None, None, None, None, None, None]"
C=C1C=CC(=O)N1,"[None, None, None, None, None, None, None, 112.644140589996, None, 115.558292385986, 117.602089198998, 102.609644171005]"
C=CC[C@@H]1OC1=O,"[None, 95.7741886340344, None, None, None, None, None, 109.706770961028, None, 107.649796459014, 82.0009935930303, None, None]"
CC1=CC(=O)N[C@]1(C)O,"[109.534833494999, None, None, None, None, None, None, None, None, 87.3800007410042, None, None, 116.458767800996, 110.174265166025, 101.695991066993, None, None, 106.398543512998]"
CC1=C[C@](C)(O)NC1=O,"[111.140629026011, None, None, None, None, None, None, None, None, 88.1988999860055, None, None, 114.613891341016, 101.918129253003, None, None, 106.078513923022, 110.560183201014]"
CC(=O)/C=C/C(N)=O,"[None, None, 94.4426145360077, None, 97.0561895209722, None, None, 94.0102608349935, None, None, None, None, None, None]"
C=C(C)CN=C(N)N,"[None, 99.9835190059651, 85.7384371969753, 70.0896177549984, None, 98.6061367510183, None, 110.49115721101, None, 88.5026143420234, None, None, 75.226406429013, None, 97.4276748489974, None, None, None]"
C#C[C@H](O)C=C,"[None, None, None, None, None, 131.551614269021, None, 107.187949835003, 108.426025092016, 110.933551055999, None]"
C#CC#C[C@H](O)C=C,"[None, 161.707814282003, None, None, None, None, None, None, None, 107.255093298012, 108.407827331026, 110.900293079011, None]"
CCCCC/C=C/C(C)=O,"[89.3453589290002, 87.4220438439693, 88.4015853929931, 71.4544498300125, 99.8373094089775, None, 96.4475057909752, 84.2142178359713, None, 100.204402173978, None, None, 97.112665331008, None, 97.0844274260079, None, 97.6366353460049, None, 80.0456755489733, None, 105.045006599991, 110.561438219011, 94.7469564009883, None, None]"
CC1=C(C)C1,"[103.033840255004, None, None, None, None, 85.944887658007, None, None, None, None, None, 97.5243112350031, None]"
CC(=O)c1ccoc1,"[85.4617057279963, None, 104.711799320977, None, None, None, None, None, 95.1987628809891, None, None, 118.297369170991, 118.395888083992, 116.884218902992]"
COCCC(OC)OC,"[85.5388893350154, 86.1231002140386, 87.3392126559645, 88.9870512900131, 88.9330855160067, None, None, None, 96.1864620470279, None, None, 93.8966817060305, None, 101.666498143996, None, 95.3713278560527, None, None, None, None, None, None]"
CCO/C=C(\C=O)OCC,"[89.1000029100133, 56.2624569399523, None, None, 96.311336337998, None, 99.1037513880104, 59.5079334879623, 89.08494269398, 101.750584349998, None, None, 94.7413088200026, None, 105.263379732011, 90.6449300680007, 94.6164345289968, None, 101.475735408014, None, None]"
OC1CC=CC1,"[93.2039117699961, None, None, None, None, None, 103.261626022, 92.044275137999, None, None, None, None, None, None]"
CCC(CC)[C@H](N)C(=O)O,"[None, 84.7563856119936, None, None, None, None, None, None, 110.842562251014, None, None, None, None, None, 94.7268761130034, None, None, None, None, None, None, 99.1169290770128, None, None]"
CCc1nccc(=O)[nH]1,"[81.5673848739837, 100.560827286006, None, None, None, None, None, None, None, 99.831034319029, None, None, 88.1367765950553, None, 107.12080637203, 115.615395705056, 105.631727515044]"
Cc1cc(NN)nc(C)n1,"[99.7218477529837, None, None, 88.0326101009973, None, None, None, None, None, None, 92.3373218409012, None, None, 112.752699647007, 74.6974163420288, 80.274088825003, None, 92.8355639869987, None, None]"
Cc1ccnc(C)n1,"[99.602621043035, None, None, None, None, None, None, None, 91.9545413510116, None, None, 113.581639036019, 104.838556139013, 92.4948266000029, None, None]"
CC[C@@H]1[C@H](C)C=NN1C,"[88.6500789570078, None, None, None, None, None, None, 75.9003510950236, None, 99.3886404740045, None, None, 96.3583995130218, None, None, None, 99.5787757010239, None, None, 109.851098031021, 93.2095593510175, None, None]"
COc1nc[nH]c(=O)c1C,"[70.1059329889929, 105.183686089034, None, None, None, None, None, None, 110.457899233987, None, None, None, None, 106.81144443499, None, 86.19714627603, None, None]"
CC1=CC(=O)N(CO)C1=O,"[112.352976413982, None, None, None, None, None, 93.4881733470275, None, None, None, 85.6148179240021, None, None, 116.894259047002, None, None, 104.873069134033]"
Cn1c(=O)ccn(N)c1=O,"[102.219333572956, None, None, None, None, None, 72.74900089699, None, None, None, 95.1291093820222, None, None, 117.587656491999, 113.53645838799, 85.2006619840133, None]"
N#Cc1cc(N)ccc1N,"[None, None, None, None, None, None, None, None, 108.777430132021, None, 113.284199770021, 88.2070576030206, None, 111.547254858019, 112.128955701012, 90.4711100750115, None]"
C[C@H](O)/C=N/O,"[None, None, None, None, 63.7260489860135, 101.989665279037, None, None, None, 105.718323757039, 105.542621237019, None]"
CC(=O)/C(=N\O)C(=O)O,"[None, None, 86.3715937779819, None, 62.7665877250103, None, None, None, 94.7387987840089, None, None, 78.798815166018, 113.311182657024]"
CC(C)(O)/C=N/O,"[66.3258187729772, None, 81.4550607629819, 95.5482853939627, None, 63.5145784529767, None, None, None, None, None, None, 105.944854506002, 105.097717356001, None]"
C1CC2(COC2)C[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 94.2480867459994, None, 96.4192678860108, None, None, None, None, None, 94.6791854290168, None, None, None]"
O=C(O)C[C@@H]1CC12CC2,"[None, 112.674261022027, 92.7878733030121, None, None, None, None, None, None, None, 111.948860618039, 89.4219150270209, None, None, 105.58466434002, None, None, None, None, None]"
N#CCC1(O)CCCC1,"[None, None, 80.3700977020103, 96.509001672927, None, None, None, None, None, 94.133252599004, None, 105.183686088998, None, None, None, None, None, None, None, None]"
N#CCC1(O)CCCCC1,"[None, None, 79.5599835830224, 97.7659021999995, None, None, None, None, None, None, 93.0790374789904, None, 104.978490646017, None, None, None, None, 97.799787686021, None, None, None, None, None]"
CC[C@](C)(O)CC#N,"[90.4893078360013, None, None, None, None, None, None, 99.5179073280349, None, None, 97.3322934810242, None, 101.296895343002, None, None, 104.933937507022, 93.4875458380291, None]"
C/C(=C/C#N)CC(C)C,"[None, None, None, None, 100.358769388016, None, 87.6655173360324, None, 86.4167744260462, None, None, 106.610641555034, 84.6766919690164, None, 94.9759971860164, None, None, None, None, None, None]"
C=C=Cc1ccco1,"[None, None, None, None, None, None, None, None, 81.7738353350331, None, None, 118.220813073006, 118.036952936006, 118.001812432024]"
CCOC(=O)[C@]1(C)N=C1C,"[90.1310001970141, None, None, None, None, None, None, None, 96.2761958339797, None, 101.451890066039, None, None, 96.0138970720355, None, 96.389774963014, None, None, 92.7163372770144, None, None]"
C=C=CC(=O)OCC,"[None, None, None, None, 101.200258956996, None, None, 89.5838123490045, None, None, 95.6719046670073, None, 101.519033529012, None, None]"
O=C(NCCO)C1CC1,"[None, 99.0428830149858, None, 82.6881159480077, 98.4605546629935, 101.367176350967, None, None, None, 107.144024205007, 93.390281943025, None, 91.2347885280096, None, 104.031579565018, 107.587045558994, None, None, None, None]"
CC(=O)C1=CCCCCC1,"[None, None, 93.5095086530093, None, None, None, None, None, None, None, 95.8777276190227, None, None, 103.737277844012, 81.1450713170155, None, 97.3279009180353, None, 97.5224287080079, None, 97.0028512560356, None, 86.9332143330264, None]"
C[C@H]1CC(=O)C[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, None, 101.003221130994, None, None, None, 89.9163921189853, None, 89.8956843220019, None, None, None, None, None]"
CC1(C)CN2O[C@]2(C)C1,"[83.0815640910131, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.8329168460243, None, None, 94.7130709150382, None]"
CC(=O)CN(C)C(C)=O,"[86.6627579540315, None, 76.1005264659463, 85.5652447130202, 92.1421665419659, 93.2239920580168, 88.0621030239942, None, 95.3951731980282, None, None, 82.8104802030198, None, 92.028587413003, None, None, 98.0037281110412, None, None]"
C=C(C)[C@H](C)C(=O)OCC,"[None, 98.7027731369527, None, None, None, None, 99.2185855350059, 94.1094072569572, 90.0964872019943, 110.531317787015, None, 87.3586654349867, None, None, None, 99.5837957730112, None, None, 96.0948457330095, None, 101.472597862987, None, None]"
CC(C)(C)N1C(=O)C1(C)C,"[80.9122654780325, None, None, None, None, None, None, 84.7971736969976, None, None, 101.117427769027, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCc1nn[nH]n1,"[None, 80.7478581199839, 113.346323161007, None, None, None, None, None, 100.233267588012, None, None, 97.7621371460447, None, 90.0657392610362, None, 110.669997276022]"
C[C@H](O)COC(=O)[C@H](C)O,"[None, None, None, None, 101.134370511984, None, None, None, None, None, None, None, None, 107.972336084984, 98.1543302710176, None, None, 101.537858798964, None, None, 107.310941599013]"
CNC(=O)[C@@H]1CCN(C)C1,"[97.287740341994, 98.5584460669961, None, None, None, None, None, 78.6093074479971, None, None, 92.6805692639977, None, None, 106.747438517009, None, 97.0668571740166, None, 89.9672203479996, None, 91.4613192770084, None, None, 88.5383823550044, None]"
CC(C)(C)OCC(=N)N,"[85.1535988089538, None, None, None, 80.6794596389783, 91.2862442660224, None, 103.951258413006, 100.404577545008, None, None, None, None, None, None, None, None, None, None, 95.4052133420029, 100.896544601014, None]"
CC(=O)C/C(C)=N/O,"[85.7309070889587, None, 70.5295015639935, 91.316364697982, 99.9452409569547, None, 64.0078005270512, 95.1824476469946, None, None, 84.4256883690081, None, 89.1778140259952, None, None, 83.3608055959858]"
C=C[C@@H]1CN1,"[None, None, None, None, None, 108.201376870012, None, 104.626458097014, None, 102.112657043011, None, 93.0106389980026]"
N#C[C@@H]1N=CN=C1N,"[None, None, None, None, None, None, 119.780800446991, None, None, 111.498309156, 101.891146366, None]"
CN1C(=O)COC1=O,"[112.578879654018, None, None, None, None, None, None, None, 95.8024265389987, None, None, 89.587577402995, None]"
CCN(CCO)CCCN,"[81.326421418057, 76.9332309089841, 79.3453755050292, 80.2088278890251, 97.2827202700424, 77.0173171150215, 80.4974820290097, 80.4184158950309, 86.5529438790234, 99.4852768600459, None, None, 91.3364449860383, None, 95.601623659042, None, 91.7393057640199, None, 105.344328393021, 93.8031828650526, None, 95.0927138600428, None, 90.1987711690214, None, 97.9974530210213, None]"
NC1=NC(=O)NC(=O)C1,"[111.904934988007, None, None, None, None, None, None, None, None, 113.578501491027, None, 119.011474413007, 90.1146849630197, None]"
CCO[C@@H]1COC(=O)N1,"[87.8361997839938, 87.315367313989, None, None, None, None, None, None, None, 101.571116776023, None, None, 93.7197241680493, None, None, 96.4261704850291, None, 108.429162637044]"
N#CC1=NO[C@H](C#N)C1,"[None, None, None, None, None, None, None, None, None, None, 85.8193858580207, None]"
C=C[C@@H]1CC(C#N)=NO1,"[None, None, None, None, None, None, None, None, None, 108.395904660021, None, 106.427408926997, None, 82.558849094013, None]"
O=Nc1ccc(NO)[nH]1,"[None, 68.428601431983, None, None, None, 92.1923672620175, 41.6471448210055, None, None, 118.486876889012, 118.873422433034, 69.5982782080261, 69.5587451410189, 83.9958447040233]"
CC1CCN(C(C)C)CC1,"[88.8100937520318, None, None, None, 78.1286355539979, 80.3989631160087, None, None, None, None, 100.419010252007, None, None, 95.5125173810173, None, None, None, None, 92.0574528270014, None, None, None, None, None, None, None, None, None, None]"
C=CCN1CCCCC1,"[None, 92.3912876150146, None, None, None, None, None, None, None, 109.62142973703, None, 107.34670961203, 77.7678178790171, None, 91.8309220780383, None, 98.6469248360224, None, 97.7332717320463, None, None, None, None, None]"
CC(=O)O[C@@H]1C=CCCC1,"[94.227378949016, None, 101.242929568996, None, None, None, None, None, None, None, 97.272052616998, None, None, None, 109.288849967013, 107.978611175004, 83.3871609739906, None, 97.112665331008, None, 98.4982052030055, None]"
CC[C@H](C)C1OCCO1,"[88.4844165809623, None, None, None, None, None, None, None, None, 99.1313617840121, None, None, 96.3552619680298, None, None, 99.3428323170132, None, None, 92.3975627049988, None, None, None, None]"
CCCCC1(C)OCCO1,"[89.9082345020415, 87.0706388040362, 89.7362970360476, 85.2678054470578, 86.9407444410431, None, None, None, None, None, 100.135376184045, None, None, 97.657970652058, None, 96.8014208670448, None, 98.3996862900402, None, 101.992802824064, None, None, None, None, None, None]"
CC[C@H](C)OC(=O)CC#N,"[91.1306220340229, None, None, None, 102.924026179996, None, 82.5318662069741, None, None, 100.471721008017, None, None, 98.1367600190263, None, None, 101.873576114009, None, None, 89.7996754450303, None]"
C#CC(=O)OCCC#N,"[None, 122.005319851975, None, None, 94.9075987050108, None, None, None, 132.406281527003, 99.749458149021, None, 93.6519531960064, None]"
CC1=NCCNN1,"[96.8829970369815, None, None, None, None, None, None, 94.8881459260242, None, None, 85.7007866569991, None, 97.1691411410081, None, 77.7772305140291, 76.5115448610143]"
CC1=NCCN(C)N1,"[None, None, None, None, None, 61.5247474140067, None, None, 94.6798129380152, None, None, 83.1135670500393, None, 93.0338568310331, None, 93.9368422820362, None, None, 71.4996304780411]"
C1=NC=C2CN=CN=C12,"[None, None, None, None, None, None, None, None, None, None, 110.783576405021, 113.85586046904, 45.203238324016, None, None]"
OCc1nonc1CO,"[85.9172772620232, 108.153686186026, None, None, None, None, None, None, None, 103.567222905049, 80.6995399270346, None, None, None, None]"
NC(=O)C[C@@H]1CNCCN1,"[100.825008575016, None, 88.2114501660095, None, None, None, None, None, None, None, 112.487890849034, None, 92.0398825750458, None, None, 96.1651267410461, None, 90.9423693340345, 90.1366477780356, None, 92.0053695800259, None, 90.4353420620305]"
C#CC(C)(C)N(C)CCO,"[None, 116.385349248003, 69.9735285900061, None, 63.9406570640067, 80.8388469249682, 83.9167785700089, 81.6608837149973, 97.5845520989937, 131.007563966003, None, None, None, None, None, None, 92.1038884930269, None, None, 92.9510256430282, None, 92.1308713800301, None, 107.846834285016]"
NC(=O)[C@@H]1CNC(=O)C1,"[102.561953487018, None, None, None, None, None, None, None, None, 113.024411043999, None, None, 93.0056189259974, None, 107.593948158012, None, None]"
CC(=C1C=CC=C1)N(C)C,"[92.8223862979606, None, None, None, None, None, 94.8479853499829, None, None, None, 83.5779237100083, None, None, 112.571977055, 114.342179944025, None, None, 90.0236961579997, None, None, None, None, None]"
O=C(O)CCCNO,"[None, 112.899536752993, 100.382614729992, 90.5012305070068, 89.275077921035, 75.469879920969, 69.4978767679943, 111.562315074016, 92.8317989330439, None, 99.1903476300415, None, 94.2700495610153, None, 91.5397579020244, 75.1335350970335]"
CC1=CC(=O)C=C(C)CC1,"[97.9510173549959, None, None, None, None, None, None, None, None, None, 85.0531973690289, None, None, 109.212293869028, None, None, None, None, None, None, None, None]"
CC(C)=C(C)CC(=O)O,"[95.8595298580329, None, None, 97.6065149140453, 90.8093374260137, 79.0033831000366, None, 110.533827823009, 85.5232016100194, None, None, None, None, None, 85.0444122430154, None, None, 80.2188680330354, None, None]"
CCCCC(C)(C)OO,"[89.0918452930339, 87.1980231309999, 88.0018621600036, 85.370716923012, None, None, 71.4318595060339, 44.6811508360144, 100.156083980993, None, None, 96.9231576130228, None, 97.0467768860317, None, 95.9636963520196, None, None, None, None, None, None, None, None]"
CNCCCCN,"[83.3344502180166, 82.9052340620302, 80.4297110570024, 87.8418473650509, 80.9844290130287, 86.6288724680101, 91.3734680170518, None, None, 93.7379219289677, 90.4146342650114, None, 95.6675121040183, None, 95.6386466900199, None, 90.7698043590421, None, 96.8353063529949, None]"
NCCNN,"[85.8457412360254, 73.6934019420312, 66.676596304019, 64.9446714640222, 97.277072689021, None, 88.7561279780254, None, 87.9378562420225, None, 75.9762796840103, 77.834961342026, None]"
CC(=O)OC=C(C)C,"[95.6110362939826, None, 72.0367781820047, 106.285591892998, None, None, None, 96.9796334230228, None, None, 111.973333469013, 87.2457138150222, None, None, None, None, None]"
C1=NCCNN1,"[None, None, None, None, None, None, 101.753094386027, 85.538261826017, None, 96.8378163890242, None, 77.920930075023, 75.8143823620267]"
CCNCCN(C)N,"[82.4176595689771, 79.0215808609906, 80.6606343689901, 69.6158484599818, 60.7573039070182, 60.3958587230033, 59.4451825880137, 100.326138920027, None, None, 90.3456082750074, None, 89.1822065890198, 86.1369054120394, None, 88.182584752011, None, 89.0046215420044, None, None, 73.4580860670189, None]"
C[C@H](N)CN(C)N,"[None, None, None, 61.8554446569922, 60.7284384930197, 59.5261312490233, 99.7519681850146, None, None, None, 96.3753422560147, None, 91.0151603779934, None, 89.0661174239918, None, None, 74.9383797979912, None]"
C[C@@H]1CC(C)(C)NC1=O,"[None, None, None, 82.8581708870064, None, None, None, None, None, 100.719587062997, None, None, None, 97.5895721710167, None, None, None, None, None, None, None, 109.126325135996]"
COC(=O)NCCCO,"[93.9424898629862, 104.254972768989, None, 106.550400690972, 102.272671838, 88.3501296549804, None, 100.024307090969, 98.3206201559901, None, None, 110.940453655017, 94.6559675960397, None, 99.483394333015, None, 97.5789045180436, None, 107.385615170003]"
Nn1ccc(=O)[nH]c1=O,"[73.1487241300152, None, None, None, None, None, None, None, None, 85.5734023300353, None, 113.456137236015, 117.745161251029, 115.462911018013]"
C[C@@H]1C(=O)N=CN(C)C1=O,"[None, None, None, None, None, None, 102.646667201983, None, None, None, 102.744558606021, None, None, None, 102.916496072015, 95.5526779570229, None, None]"
Nn1ccc(=O)n(N)c1=O,"[72.9554513580038, None, None, None, None, None, 83.4304590949526, None, None, None, 85.6198379959894, None, 113.898531081003, 117.726335981041, 88.7730707210183, None]"
CCNCc1ccco1,"[82.530611189013, 83.849635107, 67.8738834759924, 101.924404343023, None, None, None, None, None, 100.454778265024, None, None, 90.4686000390179, None, 93.2265020940461, 76.7412131550409, None, 118.406555737036, 118.284191482024, 117.799754534034]"
Cc1ccc(CN(C)C)o1,"[112.061812237968, None, None, None, 101.405454400013, 63.9820726580091, 79.8241648720332, None, None, None, 86.0233262830408, None, None, 117.915216189992, 118.589788365002, 81.0942430880011, None, 91.9432461890044, None, None, None, None, None]"
CN(C)[C@]1(C)CC=CO1,"[81.8083483300173, None, None, None, None, None, None, None, None, 92.6837068090254, None, None, None, None, None, 101.026438964007, None, None, 82.1308879560234, None, 116.642000429032, 112.300265658008]"
CNCCc1ccco1,"[82.6943910379562, 83.6990329469879, 67.0292563619847, 110.418366167015, None, None, None, None, None, 91.6508269949936, None, None, 92.984911129014, 89.5693796420053, None, 84.7783484270095, None, 118.292976608002, 118.164337263006, 117.748298795986]"
CCCc1ccc(C#N)o1,"[90.0858195491282, 73.9249527630886, 111.749312756115, None, None, None, None, None, None, None, 99.9458684661315, None, None, 97.5023484201299, None, 83.6312619751233, None, 118.936173333126, 119.108110799155]"
NCCCCc1ccco1,"[87.312857278031, 81.4236853130254, 89.1502036299935, 74.5813271770009, 110.932923547036, None, None, None, None, None, 98.3444654980369, None, 88.8784922330375, None, 97.878226311037, None, 96.5780276630381, None, 84.6321388300219, None, 118.161827227048, 118.018755175016, 117.745788760028]"
C[C@@H]1CC[C@H](CCCO)N1,"[None, None, None, None, None, 92.5820503509967, 89.5047462150258, 99.1847000489844, None, None, 100.911604817012, None, None, None, 95.9793840770157, None, 96.1488115070159, None, None, 95.9762465320236, None, 95.8651774390187, None, 91.9783866930227, None, 107.653561513004, 93.2315221660334]"
CN1CCC[C@@H]1CCCO,"[74.2926730370163, None, None, None, None, None, 87.6328868680077, 85.2734530280079, 94.9540343710005, None, 90.8099649350121, None, None, 89.6246004340086, None, 95.9448710819958, None, 95.0494157390094, None, None, 91.8064492269931, None, 92.0982409120054, None, 87.0329882640242, None, 103.604873445025]"
CC#C[C@H](C)CO,"[126.097933550022, None, None, None, None, 98.5509159590151, 90.6292423430046, None, None, None, 101.669635689024, None, None, 94.7921370490169, None, 103.481254172016]"
C#CCCNC=O,"[None, 126.261085889966, 73.4838139359896, None, 100.369437040989, None, 131.687783721998, 90.2244990379921, None, 92.6724116470183, None, None, 94.3139751910114]"
C#CCNC=O,"[None, 115.841926454019, None, 99.5593229220373, None, 132.112607315031, 82.1647734420449, None, None, 94.6816954649747]"
C#CCCCCCN,"[None, 124.899391360016, 78.4756480310135, 89.1244757610228, 88.1129312530085, 81.0402773140304, 86.7562567950452, 131.524003873019, 88.4040954290225, None, 98.707165700013, None, 95.6022511680404, None, 97.4508926820458, None, 90.5081331060251, None, 98.0150232730126, None]"
O=C1NCCc2cncn21,"[None, None, None, None, None, None, None, None, None, None, None, 109.365406065034, None, None, 85.5483019700274, None, 115.927267678018, 116.911829299029]"
C1=C[C@H]2C[C@H]2C=C1,"[None, None, None, None, None, None, None, None, 110.296629421037, 108.613650283006, None, 107.216187740003, None, None, 108.615532810037, 110.281569205004]"
CC1=CCCCC(=O)C1,"[97.782217433994, None, None, None, None, None, None, None, None, 87.6868526420142, None, None, 106.273041712994, 82.7176088710045, None, 95.4623166610014, None, 89.7695550129993, None, 81.1996646000203, None]"
CC1=CC(=O)CCCC1,"[97.7401743309932, None, None, None, None, None, None, None, None, 85.3556567070144, None, None, 107.782200858001, 89.4583105490004, None, 94.4225342480227, None, 96.7744379800059, None, 81.9922084670169, None]"
CCN1CCC(C)CC1,"[81.1601315330131, 80.4014731519667, None, None, None, 88.9512832770321, None, None, None, 99.3095743400258, None, None, 90.5188007589981, None, None, None, None, None, 95.646804307035, 100.472348517015, None, None, None, None, None, None]"
CCOc1ccccn1,"[None, 79.4564445979985, 105.055674253, None, None, None, None, None, None, 101.386629130025, None, None, None, None, 113.663842715025, 110.54575049405, 113.412211606019, 106.338930158042]"
c1ncc2c[nH]cc2n1,"[None, None, None, None, None, None, None, None, None, None, 106.866037717995, 102.77342402002, 118.397143101989, 84.8078413500063, 119.890614521999]"
CNc1cc(N)nc(C)n1,"[85.5313592269988, 105.585919358017, None, None, 108.778057641019, None, None, 100.428422886983, None, None, 91.3879007239084, None, None, 97.67303086802, 113.998932521, 101.373451441023, None, None, None, None]"
COC[C@H](C)C(C)=O,"[85.6518409550156, 86.1500831010061, None, None, None, 85.2452151230435, None, 95.7603834360336, None, None, 93.3595340020313, None, None, 100.574632484042, None, None, 94.7180909870255, None, None]"
CC1=CN/C(=C/N=O)C=C1,"[107.024797494987, None, None, None, None, 68.2974520509931, None, None, None, None, 87.2532439230388, None, None, 113.392758827032, 57.1798750980259, None, 113.717808489032, 110.709530343029]"
N#Cc1ccc(O)c(N)c1,"[None, None, None, None, None, 113.978224724016, None, 107.21556023104, None, None, 113.039471260032, 111.610005758039, 77.8136260360442, 85.9473976940185, None, 113.181288294031]"
CCc1ccc(NO)cc1,"[77.7565227169743, 101.306935486977, None, None, None, 85.3782470309217, 53.2089981459925, None, None, None, 100.024934600003, None, None, 86.2209916180411, None, 110.241408629034, 111.581767853003, 79.8561678310237, 68.478802151999, None, None]"
CN1CC=C(N(C)C)CC1,"[80.9223056220429, None, None, None, 93.4059696680567, 71.2467443510732, None, None, None, None, 91.5466605010426, None, None, 76.3734928810418, None, 108.535839167024, 90.5156632140417, None, None, None, None, None, 87.9993521240813, None, 89.9465125510162, None]"
CO[C@H](O)c1ccccc1,"[86.2448369599809, None, None, None, None, None, None, None, None, None, 96.2686657260344, None, None, None, 105.103992446021, 111.396652698042, 111.066582964019, 111.215302597036, None, None]"
CC/C=C/N(C)C,"[72.9749041369904, 99.0529231589961, None, 95.8676874750123, 69.1401966380056, None, 100.147298855015, None, None, 82.0009935930303, None, 107.446483543028, 105.422139509038, 89.7086866400103, None, None, None, None, None]"
C#CCCC=C,"[None, 124.778282123, 64.6698225220027, 100.333669028008, None, 131.607462570005, 88.382760123005, None, 85.4265652239958, None, 106.114909445001, 109.669120421016, None]"
CCC[C@@H]1OC(=O)[C@H](C)O1,"[89.4401127880463, 90.6261047980126, None, None, None, None, None, None, None, None, 100.441600576021, None, None, 97.0731322640365, None, 99.0566882130222, None, None, None, 102.29902721604, None, None]"
C=C1CC=CC1,"[None, None, None, None, None, None, 109.86929579201, None, 75.2634294600087, None, 112.605235032005, None, None, None]"
C1CNCOC1,"[None, None, None, None, None, None, 99.3773453119974, None, 94.9138737949949, None, 97.7985326680242, 95.1240893099992, None, 94.4124941040124, None]"
C=CC[C@@H]1C=CCC1,"[None, 100.267153073998, None, None, None, None, None, None, 109.916986475997, None, 105.805547507997, 84.6892421490204, None, None, 112.725089251005, 112.015376572014, 84.0341227529979, None, 95.5708757180126, None]"
O=CNCCC(=O)O,"[None, 99.3798553479197, None, 78.0432943299994, 94.1476853060032, None, 109.717438614001, 93.20014671597, 111.997806320023, 92.6303685440174, None, 91.6313742160071, None, 108.762369916023]"
C=C[C@H](CO)C(=O)OC,"[None, None, None, 97.3530012780076, None, None, 101.114917732998, None, 109.596329377022, None, 108.04700965601, None, 92.3831299979996, None, 104.736272172022, 98.4304342309982, None, None]"
O=C(O)C[C@@H]1CNCCN1,"[None, 111.540979767999, 96.4468782820481, None, None, None, None, None, None, None, 112.258222555043, 93.9795128940354, None, None, 92.9704784220148, None, 101.150058237016, 92.556322482026, None, 91.1350145970118, None, 92.2212326760159]"
CCOCC#CCO,"[87.9133833909773, 86.1808310419642, None, 118.513859775979, None, None, 82.3831465739929, 101.421142125009, None, None, 93.9180170120123, None, 80.7020499630282, None, 81.8265460910071, None, 103.10851382603]"
CN(C)CC#CCO,"[80.8457495239865, None, None, 115.121546122055, None, 119.549877135003, 82.0781772000138, 91.8459822940359, None, None, None, None, None, 77.5557198370533, None, 81.6715513680417, None, None]"
CC1(C)C[C@]1(C)O,"[94.7469564009883, None, None, None, None, None, None, None, None, None, None, None, None, 107.498566790003, None, 97.7044063180121, None, None, None]"
C#CCCCOC,"[None, 124.310787918039, 79.0008730640073, 86.8830136130105, 85.5495569880242, 84.0429078790471, None, 87.6517121380315, None, 98.8596503870203, None, 92.9635758230322, None, 95.314852046017, None, None]"
C#CCCCOC(C)=O,"[None, 124.173990955992, 78.8057177650006, 89.2098169850214, 93.8213806260066, 100.11717842302, 94.8059422470178, None, 131.251664967029, 87.9993521240099, None, 99.143911964016, None, 95.9260458120077, None, 97.2682875630075, None, None]"
CC(C)(C)C(O)C(C)(C)C,"[None, None, None, 73.1405665130002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.0521834090426, 101.495188187036, None, None, None, None, None, None, None, None, None]"
CNC(C)(C)C,"[81.6144480490075, 80.5156797899994, 80.6148262119988, None, None, 90.3361956399955, None, None, 94.0993671130004, 100.210677263998, None, None, None, None, None, None, None, None]"
COC(=O)[C@H](C)C#N,"[95.4108609229886, 102.219333573027, None, None, None, None, None, 98.9449916110189, None, None, None, 102.459669520027, None, None]"
COC(CCC#N)OC,"[None, 88.5452849540584, 89.5863223850696, 84.2882638979627, None, None, None, None, None, None, None, 94.462694824064, 100.962433046062, None, 92.9309453550432, None, None, None, None]"
CCCCO[C@H](C)C(=O)O,"[88.986423780979, 88.7856209009866, 86.9093689909796, 86.8190076949581, None, None, None, None, 108.821355762017, None, None, None, 96.6269733650215, None, 98.3337978450282, None, 94.2625194529986, None, None, 101.26551989301, None, None, None]"
O=c1ccc(=O)n(CO)[nH]1,"[None, None, None, None, None, None, 70.4843209159649, 90.9994726529617, None, None, 113.316202728976, 113.135480137004, 89.3051983530302, None, None, 81.894944571977]"
N#C[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, 97.9089742520307, None, 96.9005672890441, None, 93.7410594740311, None]"
CCO[C@H](C)C#N,"[89.2286422550095, 89.6252279429713, None, None, None, None, 101.634495185006, None, None, 94.9075987050108, None, None, 103.164989635994, None, None]"
N#C[C@@H]1CCOC1,"[None, None, None, None, None, None, None, None, 97.6774234310446, None, 93.263525125024, None, 92.7458302000469, None]"
CCC1=CC(=O)CO1,"[79.2983123299697, 107.331021886927, None, None, None, None, None, None, 101.150685746015, None, None, 86.5535713880218, None, 118.948723513023, 85.8262884570032, None]"
CC(C)c1cc(CO)on1,"[None, None, 105.865160863025, None, None, 105.920381655029, 82.3530261420333, None, None, None, None, None, None, 86.2360518340388, None, None, None, 119.76134766804, 80.1579996600107, None, 103.632483841026]"
CC(C)C1=CC(=O)CO1,"[76.7914138749855, None, 105.415864418947, None, None, None, None, None, None, None, None, None, 82.8180103110007, None, None, None, 118.880952541015, 85.8281709839985, None]"
CCc1cc(C(=O)O)on1,"[81.8924345358407, 108.708404141838, None, None, 109.411214221847, None, None, None, None, None, 100.456033282771, None, None, None, None, 120.321085695911, 115.107740923875]"
OCCOC[C@H](O)CO,"[97.1415307450065, 85.4479005299955, 88.2760835930246, 88.7228700010024, None, None, None, 98.3733309119997, 105.895281295021, 93.9525300070322, None, 96.0691178640031, None, 96.0898256610222, None, None, 105.961797249031, 94.2951499210233, None, 106.598718884028]"
CCN(CC)C[C@H](C)N,"[81.9997385749978, 76.6740696919607, None, None, 78.4913357560096, None, None, None, 99.4256635050181, None, None, 91.1657625380055, None, None, None, None, None, None, 94.2142012600136, None, None, 100.594085262993, None, None, 100.262760511009, None]"
C[C@H](O)C(O)[C@H](C)O,"[None, None, None, 99.5863058090049, None, None, None, None, None, None, None, None, 94.8467303320218, 104.231127427013, None, None, None, None, None]"
NCc1cocc1CN,"[78.156873458998, 103.471214027934, None, None, None, None, None, None, None, 100.053800014002, None, 83.8025719320118, None, 117.631582121995, None, None, None, None, None]"
CC1=N[C@H](C)CN(C)N1,"[97.7891200330479, None, None, None, None, None, 61.4739191849924, None, None, 94.7507214550502, None, None, None, 101.185198741034, None, None, 93.7900051760502, None, 93.9393523180298, None, None, 71.2730997290423]"
O[C@@H]1CCC2=C(CCC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 104.091820429008, None, 98.5239330720119, None, 83.3444903619913, None, 84.5806830920091, None, 95.2558661999876, None, 84.8078413500063, None, 85.0274694999869, None]"
O=C1CCC2=C(CCC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 88.4386084240067, None, 83.8728529400127, None, 84.8040762960158, None, 95.2997918300193, None, 84.5198147190201, None, 78.1267530270027, None]"
COCC#C[C@H](C)O,"[84.6578666989926, None, 118.198222748991, None, None, None, None, 95.6888474100358, None, None, 80.8099815110411, None, None, None, None, None, 104.206654576039]"
O=C1OCC2=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, 79.7055656710116, None, 87.5400155359925, None, 95.5407552860173, None, 83.433596640016, None]"
O=C(O)C1=C(CO)CCC1,"[None, 113.318085256006, 112.039849423023, None, 104.430675289009, 80.1636472410321, None, None, None, None, 112.883221519034, 67.7697169820414, None, 109.499692991016, 78.6231126460336, None, 95.205665480043, None, 85.0356271170376, None]"
CNCc1ccc(C)o1,"[83.601141543021, 67.166053323996, 101.672145724982, None, None, None, 112.090677652002, None, None, 91.5096374700291, None, None, 93.291763030024, 76.701680087998, None, 118.175632425013, 118.11413654299, 86.3282956570199, None, None]"
CCC1=C[C@H](C)OC1=O,"[78.7680672249886, 110.518767607011, None, None, None, None, None, None, None, 100.64616851004, None, None, None, None, 114.928273350043, None, 102.055553724048, None, None]"
C=COCCC#CCC,"[None, None, 68.6996853199763, 77.9667382319786, 124.634582562007, None, 123.781170321985, 79.0517012930216, 115.76097779301, None, 108.634358080025, None, None, 88.9268104260225, None, 87.4483992220098, None, 101.793882471031, None, None]"
C=COCCC#CCCC,"[None, None, 68.7492585309938, 78.0025062449953, 124.885586161979, None, 124.51410083399, 77.8111159999792, 91.3835081610265, 115.789843207008, None, 108.688323853996, 97.5607067570182, None, 88.9412431330217, None, 88.2227453280166, None, 98.4806349510142, None, None, None, None]"
CNc1ncnc(C)c1N,"[73.6061781910017, 104.303290961974, None, None, None, None, 100.019914528016, None, 106.443096651993, None, 92.1189487090245, None, None, 87.7270132180198, 106.798894254986, 91.3383275129979, None, None, 83.1631402609854, None]"
CN1CCN(C)[C@H](CO)C1,"[82.8217753650269, None, None, None, 80.3293096170419, None, None, 96.8647992759917, None, None, 92.2212326760159, None, None, 91.9664640220171, None, 92.6165633460166, None, 92.8274063700193, None, None, None, 91.8622975280304, None, 105.159840747023, 91.3740955260146, None]"
CCCC[C@H](CC)C(C)C,"[89.2870005920049, 86.4412472769844, 85.2734530280079, None, None, 86.7819846639802, None, 84.6566116809958, None, 100.124708531037, None, None, 96.3088263020043, None, 96.3282790810266, None, 94.2254964220208, None, None, 94.7883719950264, None, 99.1037513880104, None, None, 92.2099375140088, None, None, None, None, None, None]"
COC(=O)[C@H](C)CN,"[None, 100.280330763, None, None, None, None, 87.3404676740326, 98.1323674560017, None, None, None, 100.376967149006, None, None, 91.0572034810299, None, 98.1292299110096, None]"
N#Cc1cccn1CCO,"[None, None, None, None, None, None, 85.7597725029928, 80.6217288109813, 95.390780634968, None, 117.263234338998, 117.046743734009, 118.252188522998, 94.3535082579829, None, 92.5720102069864, None, 103.269783639015]"
C=C[C@H](C)C=O,"[None, None, None, None, None, 109.558051328011, None, 106.921886018997, None, 100.917252397998, None, None, 88.9782661639996]"
C1=C[C@H]2C3CC1C=C[C@H]32,"[None, None, None, None, None, None, None, None, None, None, None, 109.548011184037, 108.363274192032, None, None, 96.8290312630107, None, None, 109.559306346008, 108.361391665036, None]"
CC(=O)N/N=C(/C)N,"[None, None, 78.06337461802, 76.1739450190106, None, 101.394159237971, 102.031708382002, 97.15031587102, None, None, 86.2555046130253, 89.5129038320052, None, None, None, None]"
OCCC[C@H](O)CO,"[None, 87.518680229975, 91.6809474269889, None, None, None, 98.4806349509785, 105.401431711983, 93.1380233249841, None, 96.5127667269888, None, 96.3891474540156, None, None, 105.254594605997, 92.8098361179923, None, 103.057685597015]"
O=C(O)C1=CCCO1,"[None, None, 108.508856279985, None, None, None, None, None, 110.813696837016, 117.921491280012, 75.2251514110162, None, None, None]"
C=C[C@@H]1OC=CCCO1,"[None, None, None, None, None, None, None, None, None, 108.407199822028, None, 107.536217330015, None, 105.074499523024, 106.817092016047, 81.0597300930169, None, 93.9876705110505, None]"
CC(C)CC(=O)C(C)(C)C,"[88.4417459689631, None, 80.9994892289907, 82.2871376970213, None, 78.8063452739633, 76.6495968409868, None, None, None, None, None, 95.0412581219943, None, None, None, None, None, 99.4288010500102, None, None, None, None, None, None, None, None]"
N#CCc1ccccc1O,"[None, None, 95.4315687200077, None, None, None, None, None, 113.057041511988, None, 83.3225275470111, None, 111.32448916301, 112.372429193004, 111.366532266011, 112.137740827026, 85.9555553110336]"
CCc1cc(CO)on1,"[81.6062904320281, 107.576377905985, None, None, 105.979995009985, 82.3279257819896, None, None, None, 100.524431763991, None, None, None, None, 119.903792211001, 80.1065439219979, None, 103.59044073799]"
CCCC1=CC(=O)CO1,"[90.3763562160011, 77.6937718169544, 107.699997178923, None, None, None, None, None, None, 100.410852634992, None, None, 97.794767613998, None, 87.1089168530109, None, 118.919858098989, 85.7942854980127, None]"
Cc1cc(CO)on1,"[109.739401428982, None, None, None, None, None, None, None, 92.9391029720227, None, None, 120.10585010899, None, None, None]"
CCCc1cc(CO)on1,"[89.3635566899899, 79.61520437499, 107.558807653994, None, None, 105.542621236984, 82.091982397979, None, None, None, 99.9226506330118, None, None, 96.8472290240004, None, 88.9192803180058, None, 119.47269352802, 79.9333514380072, None, 103.599853373038]"
N#C[C@@H]1COCCO1,"[None, None, None, None, None, None, None, None, None, 97.0028512560356, None, 96.4650760430379, None, 96.5309644880499, None]"
CCC[C@H](C)CC(C)(C)C,"[87.6140615980196, 85.8350735829811, None, None, None, 81.3759946290032, 83.6099266689989, None, None, 100.154828963032, None, None, 96.1067684040151, None, 95.3688178200234, None, None, 98.3275227550084, None, None, 94.4156316490044, None, 99.2574910930146, None, None, None, None, None, None, None, None]"
O=C1CCCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 89.7940278640089, None, 96.7405524940201, None, 97.117685403031, None, None, None, None, None, None, None, None, None]"
C#CCCN1CCOCC1,"[None, 123.638725778988, 71.2724722200082, 81.5033789560026, None, None, None, None, None, None, 131.680881123016, None, None, 91.8415897310114, None, 92.1415390330031, None, 95.5219300159935, None, None, None, None, None]"
C#CCCN(C)C,"[None, 123.805015663996, 70.008041585026, 80.2151029790092, 78.5076509900041, None, 131.533416508031, 87.4578118570217, None, 91.3571527830217, None, 91.8761027260312, None, None, None, None, None]"
C#CCCN1CCCC1,"[None, 124.276274923019, None, 78.9720076500088, None, None, None, None, None, 131.60055997104, 87.9409937870146, None, None, None, 89.7952828820413, None, 95.8068191020233, None, None, None, None, None]"
O=C1N[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 101.487030570021, None, None, None, 112.671750986033, 113.19572100103, None, 102.49481002401, None]"
CC1=CO[C@H](C)O1,"[113.715298452967, None, None, None, None, None, None, 83.4699921620311, None, None, 118.508839704028, None, 103.035095273001, None, None]"
C=C1CO[C@H](C)O1,"[None, None, None, None, None, None, None, 113.375188575005, None, 84.214217836007, None, None, 103.233388117, None, None]"
N#CC1(O)CC1,"[None, None, 96.5453971950134, None, None, None, 93.7918877030098, None, None, None, None]"
COC(=O)CN1CC1,"[None, 100.557689741014, None, 87.4170237720177, 73.4254555990299, None, None, None, 98.2685369090146, None, None, 84.2688111190475, None, 104.854871373008, None, None, None]"
C=COC(=O)CCN1CC1,"[None, 105.833785413033, 78.3865417530245, None, 95.4453739180085, 81.3006935489793, 79.4620921789842, None, None, None, 113.214546271018, None, 111.596200560038, 92.7935208840335, None, 93.8772289270083, None, 104.87055909804, None, None, None]"
NC(=O)N1CCNC1=O,"[94.7532314910438, None, 90.2715622129803, None, None, None, None, None, None, 102.324755085047, None, 91.1983930060301, None, None, None, 104.943350142034]"
C1CCC[C@@H]2N=C2CC1,"[None, None, None, None, None, None, None, None, None, None, 93.3250210070471, None, 93.3143533540383, None, 94.3817461630186, None, 96.9093524150219, None, None, 87.7847440460167, None, 95.8545097860456, None]"
C=CC1(C)N=N1,"[None, None, None, None, None, None, 109.664727858028, None, 108.261617734003, 94.4112390860155, None, None]"
O=c1[nH]ncc2occc12,"[None, None, None, None, None, None, None, None, None, None, None, 106.898040677021, 111.052777766019, 118.683914715014, 120.327988295]"
O=Cc1occc1C(=O)O,"[None, 104.689208996998, None, None, None, None, 113.497552829946, None, None, None, 92.5443998110561, 118.38459292202, 119.946462823001, 114.429403695019]"
CC1(CO)N=N1,"[101.305680469016, None, None, None, None, None, 94.338448042021, None, None, 88.661374119015, None, 103.755475605037]"
CN(C)C(=O)c1ccoc1,"[None, None, 90.0494240270061, None, 103.119808987965, None, None, None, None, None, 91.3577802919844, None, None, None, None, None, 117.033566044936, 118.148649537974, 115.854476633988]"
c1ccc2c(c1)CNOC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.308173929016, 111.256090682005, 110.998811992012, 111.011362172016, 82.2225042700061, None, 83.2353037960173, 84.1721747330061, None]"
C=C=CC(=C)C,"[None, None, None, None, 101.18080617801, None, None, None, 111.164474368004, None, 90.307330225997, None, None]"
CCOc1cnccc1C,"[89.1640088279944, 68.9293536139672, 103.049527979964, None, None, None, None, None, 105.790487291964, None, 101.608767315999, None, None, 94.8975585610361, None, 104.238657534994, 106.661469784012, 111.823986326998, 90.4711100750472, None, None]"
CCOc1cccnc1,"[89.0736475320085, 71.0183310749722, 102.515517820993, None, None, None, None, None, None, 101.673400743015, None, None, 94.7551140180034, None, 112.653553225008, 111.82147629104, 106.913728402018, 106.690962707009]"
OCC1=CCCOC1,"[82.300315385988, 98.385881091968, None, None, None, None, None, None, 103.258488477008, 81.5021239380058, None, 108.200749361014, 85.0324895720099, None, 94.8931659980115, None, 80.1592546780075, None]"
OCC1=CCOCC1,"[82.4559376179518, 97.0304616520015, None, None, None, None, None, None, 102.659844891021, 81.5228317350248, None, 109.990405029026, 78.2089567060448, None, 95.0525532840372, None, 86.6759356430339, None]"
OC[C@@H]1CCCOC1,"[94.8793608000107, None, None, None, None, None, None, None, 101.871693587013, 93.3055682280248, None, None, 96.6225808019969, None, 98.5502884500167, None, 95.0218053430078, None, 94.1853358460152, None]"
N#CC(C#N)C(C#N)C#N,"[None, None, None, None, 51.8240857829934, None, None, None, None, 86.9125065360074, None]"
C=CCN(C(C)=O)C(C)=O,"[None, 95.7892488499964, 82.7772222260324, 96.0164071079935, 86.4719952179781, None, None, None, None, 109.212293869028, None, 107.364279864021, 84.5769180380186, None, 96.8817420190203, None, None, None, None, None]"
C1=CC2(CC1)CCC2,"[None, None, None, None, None, None, None, None, None, 111.962038307006, 112.406942188024, 95.0644759550071, None, 83.8521451430294, None, None, None, 98.7366586230098, None, None, None]"
COc1ccc(O)cc1C,"[61.6916648080133, 101.679675833034, None, None, None, 111.918740186008, None, None, 105.501205643052, None, 96.1312412550603, None, None, 110.490529702047, 111.737390085002, 82.7251389790212, 111.555412475034, 89.4187774819932, None, None]"
CCOC(=O)NC(=O)CC,"[None, 95.55330546595, 100.351239280035, None, 109.051024055972, None, None, 90.0193035950108, 86.0678794219996, 101.689088468011, None, None, 96.5221793620007, None, 116.404174518027, 91.42053119204, None, 100.607262952031, None, None]"
CN(C)CCn1cccc1,"[78.4091320770031, None, 79.4288342019968, 73.5835878670231, 81.2297850319443, None, None, None, None, None, 91.8873978880384, None, None, None, None, None, 88.2804761560135, None, 91.3358174770042, None, 117.798499516002, 117.431406750966, None, None]"
CN(C)C(=O)n1cncn1,"[90.6869731710016, None, 97.6585981610208, None, 96.0967282600048, None, None, None, None, None, None, None, None, None, None, None, 118.068328386034, 116.461277837061]"
CC(C)=C=C1[C@H](C)C1(C)C,"[None, None, None, None, None, None, None, 86.8503831449859, None, None, 88.1003810730045, None, None, None, None, None, None, 97.0122638910118, None, None, None, None, None, None, None, None]"
CCc1ccccc1OC,"[78.3231633440418, 100.689466631002, None, None, None, None, None, 101.648927892005, 66.8504162969725, None, 100.697624248053, None, None, 86.7945348440199, None, 110.724590559063, 111.836536507037, 110.936688601026, 110.361262848052, 96.4456232640156, None, None]"
Cc1cc(=O)oc(C)c1C,"[102.715065682989, None, None, None, None, None, 103.867172207005, None, 104.505348859963, None, 89.3817544510153, None, None, 114.539217770027, None, None, None, 87.9849194170107, None, None]"
CCC(=O)/C=C(/O)CC,"[84.5687604210036, None, None, 99.6170537499986, None, None, None, None, 100.131611130019, None, None, 89.5223164670171, None, 104.506603878031, 84.8254116020333, 84.888790011016, None, 99.6132886960081, None, None]"
C[C@@H]1CCC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.735274787993, None, None, None, 97.2620124729876, None, 89.9157646099869, None, None, 99.8172291209926, None, None]"
CC1=CC[C@H](C)CC1=O,"[105.102737427988, None, None, None, None, None, None, None, None, 89.4043447750296, None, None, 107.789103457019, 81.7054368540275, None, None, 100.681936523021, None, None, 91.9978394720092, None]"
C[C@@H]1CC(=O)[C@@H]2C[C@]2(C)C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.703899338001, None, None, None, 92.1848371540008, None, None, 107.026052513019, None, 98.1380150369875, None, None, 94.5197981429911, None]"
CC(C)[C@@H]1CCCC1=O,"[87.1051517989847, None, None, None, None, None, None, None, None, None, None, None, 94.9138737949949, None, None, None, None, 96.5077466550015, None, 97.059327066, None, 90.4817777279846, None]"
C#CCOCCOC=C,"[None, None, 71.2687071660177, 85.6499584280204, 85.7120818190062, 66.1701965410135, 100.897172110013, None, 131.86285873302, 81.7951706410149, None, 95.021177834045, None, 96.5654774830341, None, 108.902931932025, None, None]"
CCC(=O)[C@H](C)C=O,"[84.2713211550055, 83.9996097579781, None, None, None, None, None, 101.215319172994, None, None, 88.9462632050091, None, None, 100.360651915012, None, None, 88.157484392003]"
CC(=O)[C@@H]1CCCNC1=O,"[87.5883337289775, None, None, None, None, None, None, None, None, None, 94.0974845860229, None, None, None, 97.4119871240014, None, 98.7661515460067, None, 89.9923207080076, None, 107.989906337011]"
CCN(CC)/N=N/N(C)C,"[80.0136725900184, 66.275618052997, None, None, 45.071461433992, None, 46.0039398079919, 66.2982083769756, None, 100.17365423302, None, None, 87.5356229730036, None, None, None, None, None, None, 90.190613552042, None, None, None, None, None]"
C1=CC2(C=C1)C=C2,"[None, None, None, None, None, None, None, None, 113.84582032503, 115.464793545008, None, None, 107.55880765403, None]"
C1=CC2(C=C1)C=CC=C2,"[None, None, None, None, None, None, None, None, None, None, 113.815699893034, 115.303523732023, None, None, None, None, None, None]"
C[C@H](O)[C@](C)(O)C(=O)O,"[None, None, None, None, None, None, None, 112.669240950004, 100.628598258013, None, None, None, 106.399171022033, 102.132109822034, None, None, 106.148794931023, None]"
CC(C)NNC(N)=O,"[None, None, None, None, 79.3585531939959, 101.771292147017, None, None, None, None, 90.540763574014, None, None, None, 78.6105624659939, 85.9210423160137, 108.737897065013, None]"
CCCC(=O)COCC,"[89.3673217440161, 81.6288807560068, 83.4223014780445, None, 79.6327746270527, 78.5327513500477, 85.1786991690331, 87.824904622058, 100.247072786049, None, None, 97.645420472054, None, 89.0742750410426, None, 81.9507928730501, None, 93.791260194047, None, 101.262382348054, None, None]"
CCOCC(=O)CC(C)C,"[87.9033432470026, 85.0375096439972, 78.5227112060017, 78.8025802200085, None, 83.56537353004, 80.1027788680074, 88.2723185389985, None, 101.218456718057, None, None, 93.9010742690195, None, 81.8529014690475, None, None, None, 94.8963035430393, None, None, None, None, None, None]"
CCOCC(C)=O,"[87.7019128581188, 85.2439601050824, 78.4988658640976, 79.0272284421191, 84.4639664180898, None, 101.328270793137, None, None, 93.6651308851158, None, 81.6251157021233, None, 93.813850518097, None, None]"
COc1cn[nH]c1,"[62.4540882429789, 103.756103114, None, None, None, None, None, 96.4456232640156, None, None, 116.246669758996, 98.0702440649445, 119.817823478004]"
CC(C)Oc1cn[nH]c1,"[86.8158701500017, None, 63.9971328740068, 104.640890804013, None, None, None, None, None, None, None, None, 93.9286846650211, None, None, None, 114.808419131025, 96.8553866410155, 119.73687481703]"
C=CNC(=O)OCC,"[None, None, 91.9589339140005, None, 101.402944363984, 95.0701235359928, None, 111.697857017995, None, 109.989777520027, None, 96.2617631270161, None, 101.567351721997, None, None]"
N=C(N)CN1CCOCC1,"[None, 104.502211315006, 89.4928235439846, 77.8694743369388, None, None, None, None, None, None, 94.3409580780146, 105.392646586006, None, 87.188610495988, None, 91.628236671015, None, 95.8181142639948, None, None, None, None, None]"
N=C(N)CN1CCCCC1,"[None, 104.306428507037, 89.0021115060464, None, None, None, None, None, None, None, 94.0748942620443, 101.141900620037, None, 86.6978984580142, None, 90.3807487790257, None, 97.9290545400157, None, 97.0398742870134, None, None, None, None, None]"
C[C@@H]1CN(CCO)CCO1,"[None, None, None, 83.3369602540103, 81.4770235779978, 96.8497390599941, None, None, None, None, 101.532838727013, None, None, None, 92.4985916540291, None, 91.399823395021, None, 91.6432968870126, None, 105.850100647028, 92.5368697030038, None, 95.4491389720346, None]"
CC/C(N)=C(/C)C#N,"[None, 99.3089468309561, 107.225600375015, None, None, None, None, 99.8134640670021, None, None, 85.5690097670107, None, None, None, 87.340467673997, None, None]"
C=CC#CC(C)(C)OO,"[None, None, None, 118.29611415303, 75.4416420160047, None, 55.195691640006, None, 111.18957472803, None, None, None, None, None, None, None, None, None]"
C[C@H](CN)C[C@H](C)CCN,"[None, None, 86.3050778240072, None, None, None, None, 79.8178897820133, 85.7095717830125, 99.442606248011, None, None, None, 90.5263308670148, None, 97.1390207090128, None, 95.662492032031, None, None, 98.981387133034, None, None, 96.4311905570164, None, 89.7890077920215, None, 98.8828682200331, None]"
CCCC#CCCO,"[90.8174950429931, 77.9246951289778, 127.066807445965, None, 126.068440626989, 77.0273572589961, 97.896424071991, 99.3396947719854, None, None, 98.3902736549926, None, 88.3356969480168, None, None, None, 94.2518517999899, None, None]"
C#CCCCC#N,"[None, 125.41834130299, 80.4391236920143, 84.671044387995, None, None, 131.783792599005, 88.8169963509431, None, 100.361906933008, None, 92.6071507110047, None]"
CC(=O)OC/C=C(/C)C=O,"[95.5608355740023, None, 102.401938691994, 74.5637569250096, 96.7047844810034, None, 102.430176596994, None, None, 97.2726801259964, None, None, 77.2884010030148, None, 106.939456271024, 89.2606452140001, None, None, None]"
C[C@@H]1CC=CC(=O)N1C,"[None, None, None, None, None, None, None, 92.5243195229641, None, 100.93670517702, None, None, None, 81.7637951909872, None, 107.971708576022, 113.271649590017, 91.2611439060144, None, None]"
CCC1(C(=O)O)CCC1,"[88.7956610449969, 80.2458509198959, 92.7533603079922, None, 109.334030615006, None, None, None, None, None, None, None, 96.7392974760233, None, 111.050895239023, None, None, 98.4480044830252, None, None, None]"
CCC(=O)[C@H](C)C(=O)O,"[84.2487308310268, None, None, None, None, None, None, 109.982247412011, 100.58969270004, None, None, 89.029721902048, None, None, 101.037106617016, None, None, 112.624687811045]"
CCCC[C@@H]1O[C@@H]1C,"[89.2022868769691, 87.6774400069666, 85.5683822580123, None, None, None, None, None, 100.147298855015, None, None, 97.0568170300063, None, 97.3442161520298, None, 95.3217546449996, None, None, None, 97.6014948420223, None, None]"
CC1=CC=CCCC1,"[97.974862697007, None, None, None, None, None, None, None, 81.0478074220114, None, None, 105.210668976001, 104.316468651012, 105.521285931002, 77.629765899009, None, 96.2241125870042, None, 79.5085278450097, None]"
CC1=CCCCC=C1,"[96.5240618890316, None, None, None, None, None, None, None, 87.5732735130156, None, None, 105.640512641022, 78.263549989014, None, 96.3602820400171, None, 78.5446740210176, None, 104.939585088008, 104.473345901008]"
C[C@H](N)[C@H](C)c1cnc[nH]1,"[None, None, None, None, None, None, None, None, None, None, 100.999456077004, None, None, None, 99.3108293580227, None, None, 99.8197391570219, None, None, 115.29473860601, 114.874935084999, 95.9724814779974]"
N#CC1=CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.144394080037, 103.085295993017, None, None, None, None, 103.955023467033, None, None, None, None]"
O=C1CCCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 89.8009304630271, None, 94.9257964660362, None, None, None, 89.356654091043, None, None, None]"
C[C@@H]1CC=CC1=O,"[None, None, None, None, None, None, None, 100.552042160028, None, None, None, 83.1135670500393, None, 110.941081164015, 115.054402659046]"
C[C@@H]1CC=CCN1,"[None, None, None, None, None, None, None, 100.614793060012, None, None, None, 84.6164511050258, None, 107.850599339006, 108.286718094011, 74.5913673210112, None, 93.7799650320399]"
COCC(=O)C1CCCC1,"[83.2145959989982, 78.0031337540294, 78.7310441939751, None, 79.3736134099936, None, None, None, None, None, 95.2194706780438, None, None, 81.869216703042, None, 84.1401717740156, None, None, None, None, None, None, None, None]"
C=CCn1ccnc1CC,"[None, 93.1185705459976, 65.8244390819947, None, None, None, None, 107.246308171998, 78.0094088439779, None, 109.658452768008, None, 106.476354629016, 79.9289588750183, None, 118.461149020005, 115.259598102027, 85.672548751999, None, 99.0855536270207, None, None]"
C=Cc1ccn(CC)c1,"[None, 121.722313293011, None, None, None, 80.3418597969745, 83.294289642011, None, None, 109.812192473012, None, 103.527062329007, 117.306532459995, 117.706255693021, 90.3430982390137, None, 100.877091821992, None, None, 118.023775247004]"
CCC[C@H](C)[C@H](O)CC,"[88.2491007060214, None, None, None, None, None, None, 88.808838734035, 99.349107407033, None, None, 96.1601066690231, None, 95.2728089430161, None, None, 98.6199419490192, None, None, None, 102.644157166025, 96.5297094700174, None, 99.062335794008, None, None]"
C=Cc1ccc(N)c(N)c1,"[None, 115.22947766996, None, None, None, 107.427030764041, None, 106.668999891993, None, None, 109.303282674013, None, 101.57613684801, 111.134981445025, 111.624438465002, 83.1323923200274, None, 84.6120585420013, None, 110.831267089007]"
CN1CC=C(/C=N/O)CC1,"[81.3364615620316, None, None, None, 115.071972910966, None, 63.8703760560058, None, None, None, 91.6671422290238, None, None, 68.9174309429973, None, 110.264626462011, 104.781452820015, 81.8146234200015, 88.2578858319992, None, 91.0521834090069, None]"
C1=C[C@@H]2C=C[C@H](C1)CC2,"[None, None, None, None, None, None, None, None, None, None, 106.119302008026, 106.38599333303, None, 108.697108980009, 108.781195186011, None, 83.1982807650037, None, 95.023687870003, None, 95.9103580870116, None]"
Cc1cccc(CC#N)n1,"[100.36316195097, None, None, None, None, None, None, None, None, None, 91.212198204031, None, None, None, None, 113.229606487016, 84.4815366700098, None]"
CN1C=C(C(N)=O)CCC1,"[72.447169068003, None, None, 103.478116626988, 95.0450231760205, None, None, None, None, None, 89.5838123490045, None, None, 106.028940712004, 108.065834926034, None, 81.9156523689961, None, 98.1323674560374, None, 87.0675012590084, None]"
CC(=O)N[C@@H]1CONC1=O,"[90.4736201110052, None, 98.8289024459553, None, None, None, None, None, None, None, 97.3329209900226, None, None, 108.093445321964, None, 95.9599312979934, None, 83.7567637749848]"
COC(=O)C1=CNCCC1,"[88.3149891509621, 97.521173690011, None, 113.388993773006, None, None, None, None, None, None, 97.2783277069108, None, None, 110.767888680025, 88.6149384530252, 88.8885323770478, None, 98.4636922080213, None, 84.6258637400021, None]"
O=CC1=CNCCC1,"[None, 107.332904413994, None, None, None, None, None, None, 88.7605205410143, 110.60034377702, 88.7523629239992, 89.0372520099934, None, 98.4844000050047, None, 86.3094703869961, None]"
NC(=O)c1cncc(=O)[nH]1,"[105.986270100005, None, 101.791999944001, None, None, None, None, None, None, None, None, None, 109.156445568027, 106.935691216998, 92.7426926550192]"
CCOC(C)(C)C(=O)O,"[None, 85.8231509120825, 75.000503189084, 74.9766578471442, None, 87.5312304101217, None, 109.689828218107, 101.491423133117, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)c1ccoc1,"[78.3608138840181, None, 106.205270740987, None, None, None, None, None, None, None, None, 85.9423776219242, None, None, None, 117.729473525926, 117.485372525043, 117.984869689031]"
C=CCOC(=O)OCC=C,"[None, None, 80.1216041380313, 104.099350536989, None, None, None, None, None, 110.455389198029, None, 108.033831967043, 83.0777990370226, None, None, None, None, None, None]"
O=CCc1ccco1,"[None, 68.6005388980126, 102.42390150701, None, None, None, None, None, 89.0623523700013, 77.3442493040165, None, 118.593553419028, 118.483111835021, 118.050130625009]"
NC(=O)[C@]12C=C[C@H](CC1)C2,"[101.795137488993, None, None, None, None, None, None, None, None, None, None, 112.470948106005, None, 111.799513475988, 112.520521316987, None, 98.0401236329849, None, 99.4451162840046, None, 103.994556534004, None]"
OCCCCNCCO,"[None, 84.5806830920091, 88.02759002901, 80.2910315680315, 83.1775729680203, 82.7853798430118, 78.6143275200201, 93.0564471550118, 101.282462636039, 88.8891598860462, None, 95.7566183820431, None, 92.9679683860211, None, 90.9957075990425, None, 89.5844398580386, 90.1742983180119, None, 91.5002248350172, None, 103.842071847032]"
CCNC(=O)CC#N,"[84.303324113996, 102.012255602979, 103.469331500975, None, 81.6075454500249, None, None, 101.270539965033, None, None, 91.7393057640199, None, 110.781693878025, 91.2347885280096, None]"
N#CCC(=O)NC1CC1,"[None, None, 76.9363684539762, None, 93.796280265963, 105.797389890982, None, None, None, 89.4620756030265, None, 98.3783509840227, 98.6205694580176, None, None, None, None]"
N#CCC(=O)NCCO,"[None, None, 82.6743107499712, None, 102.776561565012, 103.968828664998, 82.2181117070172, 97.5770219910127, 91.3502501840034, None, 111.157571769039, 93.1035103299999, None, 95.7208503690264, None, None]"
CCC(=O)NCCOC,"[86.6445601930418, 90.1228425799991, None, 100.599732844014, 99.1050064060073, 81.333951526038, 87.5707634770219, 84.4947143590478, 100.449130684038, None, None, 91.9457562250337, None, 108.249067554035, None, None, 95.4158809950116, None, 95.4547865530204, None, None]"
C[C@@H]1CCN(C)C(=O)C1,"[None, None, None, None, 93.9023292870163, None, None, None, None, 100.734019770032, None, None, None, 98.8778481480101, None, 89.6766836810198, None, 92.6027581480158, None, None, 92.9472605890377, None]"
C=C1CCCNC1,"[None, None, None, None, None, None, None, 109.890003589029, None, 85.5872075280005, None, 98.2459465850003, None, 94.4350844280267, None, 94.1734131750096, 77.0725379070247, None]"
C[C@@H]1C=CCCN1C,"[None, None, None, None, None, None, 79.8028295660157, None, 99.9069629080157, None, None, None, 109.271907224021, 108.253460117024, 84.9565609830232, None, 90.8815009610098, None, 91.6012537840118, None, None]"
CC(C)(O)c1cccnc1,"[None, None, 86.1092950160021, 96.9093524150219, None, None, None, None, None, None, None, None, None, None, None, None, 104.222969810034, 109.714301069045, 111.883599682026, 106.46443195801, 104.025304475033]"
CC(C)=C1CCCNC1,"[94.9101087410401, None, None, None, None, None, None, None, None, 85.6047777800274, None, None, None, None, None, 82.599637179017, None, 98.1060120780326, None, 91.7656611420247, None, 93.7216066950445, 75.3600658460323, None]"
CC(C)(O)c1ccncc1,"[None, None, 85.7961680250079, 95.6555894330128, None, None, None, None, None, None, None, None, None, None, None, None, 104.335293921036, 110.905313151034, 106.027058185045, None, None]"
CC1=CCCCN1C,"[101.119937804914, None, None, None, None, None, 69.2813861629701, None, 88.4781414910139, None, None, 110.322357290008, 80.4159058590016, None, 98.330032791002, None, 89.2763329389961, None, 88.7122023479936, None, None]"
Cc1nc(C)c(N)nc1C,"[100.822498538987, None, None, None, None, 107.208657632022, None, None, None, None, 88.8992000300209, None, None, 89.2211121470285, None, None, 93.2503474360216, None, 89.8567787640288, None, None]"
CC(=O)C1=CC(=O)CCC1,"[None, None, 92.9635758229252, None, None, None, None, None, None, None, 95.1937428090374, None, None, 110.376950573013, 90.3456082750074, None, 97.1189404210278, None, 83.5220754090066, None]"
CC(=O)[C@@H]1CCCC(=O)C1,"[85.1937593849594, None, None, None, None, None, None, None, None, None, 95.7189678419955, None, None, None, 97.1101552950143, None, 97.1710236680033, None, 89.8850166689931, None, 89.9126270649948, None]"
COC(=O)[C@@H]1CNC(=O)O1,"[94.7544865089693, 100.267780582961, None, None, None, None, None, None, None, None, 98.6783002859788, None, None, None, 91.3941758139639, None, 105.634237550966]"
N#C[C@@H]1CNC(=O)O1,"[None, None, None, None, None, None, None, None, None, 92.7401826189898, None, 106.758733679016]"
CC[C@@H]1CC(=O)NC(=O)N1,"[90.3932989590296, None, None, None, None, None, None, None, None, None, 100.061330122018, None, None, 98.5640936480175, None, None, 93.4122447580052, None, 119.95273791302, 107.721332485012]"
CC(C)[C@@H]1CCO1,"[None, None, None, None, None, None, None, None, None, None, 95.5602080650396, None, None, None, None, 100.544512052047, None, 94.0479113750411, None]"
CC1(C)CCC(C)(C)O1,"[83.7799816079975, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4295573760283, None, None, None, None, None, None, None, None, None]"
CCCCNC[C@@H]1CO1,"[89.2198571289604, 87.6711649169824, 80.9994892289907, 84.9226754969661, 81.384779754981, None, None, None, None, 100.190596976013, None, None, 97.0455218679992, None, 98.3388179170155, None, 90.8545180740066, None, 94.2211038589962, 88.1963899500118, None, None, 102.982384516991, None]"
C[C@@H]1CN(CCO)C(=O)O1,"[None, None, None, 95.005490109049, 81.9520478910469, 96.7104320620248, None, None, None, None, 101.955152284052, None, None, None, 91.1971379880333, None, 91.5730158790117, None, 90.5589613350751, None, 103.698999795073]"
COC(=O)[C@H](O)CC#N,"[None, 103.963181084048, None, None, None, None, None, None, 99.1771699410748, None, None, None, 108.310563436058, 92.99495127306, None]"
COC(=O)[C@@H]1CC=NO1,"[None, 100.283468307993, None, None, None, None, None, None, None, 98.6017441880294, None, None, None, 83.4110063160374, None, 112.52554138901]"
CC(=O)Oc1ccno1,"[98.6174319130255, None, 69.0165773649967, 111.390377607951, None, None, None, None, None, 96.8949197080227, None, None, 120.801757590017, 115.131586266029]"
COCCCCOC(C)=O,"[86.0126586298894, 86.6445601930061, 86.527216010017, 90.5577063170069, 88.9908163440036, 95.2119405699915, 101.77254716505, 95.282221578028, None, 95.5275775970506, None, None, 94.1884733910072, None, 98.7893693790194, None, 98.6111568230057, None, 96.8409539340163, None, 97.2601299459924, None, None]"
O=C(O)c1ccc(O)cn1,"[None, None, 105.739031553987, None, None, None, 117.164715425961, None, None, None, 114.369162830992, 114.36226023201, 111.931917875011, 91.4920672180021, 107.010364787988]"
C[C@H](C#N)C[C@H](C)C#N,"[None, None, None, None, None, None, None, None, 102.065593868023, None, None, None, None, None, None, None, None, None]"
C=CCOCCOCCO,"[None, 95.9047105059902, 71.0465689799722, 85.3261637840175, 82.885781283008, 86.2009113299848, 87.0944841460116, 85.4046024089978, 97.4828956410007, 109.644020061008, None, 107.176654673031, 79.8423626330229, None, 94.5267007420094, None, 94.6628701950223, None, 95.7723061070035, None, 94.0717567170166, None, 105.859513282004]"
N=C1N=C(N)[C@@H]2CC[C@H]12,"[None, None, None, 113.641879900009, None, None, None, None, None, None, 95.9028279789949, 102.700632976025, None, None, 98.5076178380174, None, 98.456789609003, None, None]"
OCC1=c2ccccc2=C1,"[19.267036336009, 57.2746289570007, None, None, None, None, None, None, None, None, None, None, 19.42203105901, None, 99.0918287170049, 65.193165028019, 100.614793060012, 65.7943186499994, 67.8763935120218]"
CC1CCN(N=O)CC1,"[89.0924728019966, None, None, None, 47.2118946329741, None, None, None, None, 100.898427128045, None, None, 95.8281544080051, None, None, None, None, None, None, None, None]"
CC[C@H](N)COC(C)=O,"[90.4667175119513, None, None, None, 94.985409820957, 100.806810813955, 94.5116405259404, None, 99.5348500709921, None, None, 97.270170089967, None, None, 99.5743831379636, None, 96.9495129909919, None, 97.2074191899828, None, None]"
NC(=O)COC1CCCC1,"[103.570360450005, None, 84.6497090820132, None, 83.9996097580137, None, None, None, None, None, 115.540094625032, None, 86.4211669889994, None, 92.7759506320065, None, None, None, None, None, None, None, None]"
O=C1NCC[C@@H]1O,"[None, None, None, None, None, None, None, 109.554913783019, 92.7866182850509, None, 99.1301067660509, None, None, 106.158835075033]"
C1=CC=C2CCC2=CC=C1,"[None, None, None, None, None, None, None, None, None, None, None, 88.1399141400117, 92.5569499910244, 106.104241792028, 75.5746739240255, None, None, None, None, None, None]"
CC(=O)[C@]1(C)OC1(C)C,"[85.0362546259647, None, None, None, None, None, 92.5851878960245, None, None, 93.5546893010022, None, None, 98.0206708539984, None, None, None, None, None, None, None, None]"
CC1(C)OC(=O)[C@@H]2C[C@@H]21,"[87.0016128140321, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.933430527011, None, None]"
OC1(O)CC1,"[106.49078733598, None, None, None, None, None, None, 108.479990866022, None, None, None]"
N#CC1=CC=CCC1,"[None, None, None, None, None, None, None, None, 111.47195377803, 110.865152575029, None, 73.539662237027, None, 76.9382509810428, None]"
Cc1ccc(C(C)(C)C)o1,"[111.91183758699, None, None, None, 106.950123923961, 72.9617264479523, None, None, None, None, 86.1770659880093, None, None, 117.994909833005, 117.582636420012, None, None, None, None, None, None, None, None, None]"
C[C@@H]1OC(=O)CNC1=O,"[None, None, None, None, None, None, None, None, None, 101.323878230041, None, None, None, 82.7991850410483, None, 109.505968081036]"
CCNC[C@@H]1CO1,"[82.6241100300266, 84.9389907309606, 81.5523246580217, None, None, None, None, 100.439090540028, None, None, 90.4949554170227, None, 94.2700495610153, 88.182584752011, None, None, 102.916496072015, None]"
C=C[C@](C)(O)CN,"[None, None, None, None, None, 92.7144547500191, 111.010107154019, None, 106.738653391031, 102.009118058023, None, None, 108.57976479702, 93.1951266440183, None, 100.373202095016, None]"
OC12CCCC(CCC1)C2,"[99.4463713020015, None, None, None, None, None, None, None, None, None, None, 103.742297916035, None, None, None, None, None, None, 96.8629167490322, None, None, None, None, None, None, 99.6716470330034, None]"
O=C1CC(=O)O1,"[None, None, None, None, None, None, 99.5078671840246, None]"
C[C@]1(O)CCNC1=O,"[None, None, None, None, None, None, None, None, 101.623200022999, None, None, 104.655323511012, 98.2911272329933, None, 91.648316959, None, 108.877831572017]"
COC(=O)c1cnoc1,"[95.9605588069919, None, None, 115.506836648009, None, None, None, None, None, None, None, None, 116.858491034021, 118.168102317032]"
COC(=O)[C@]1(C)CCNO1,"[None, 99.2719237999782, None, None, None, None, None, None, None, None, 98.583546427004, None, None, 101.846593227041, None, None, 102.27894692802, None, 97.2846027970019, None, 79.7607864630148]"
COC(=O)[C@@H]1CCNO1,"[None, 100.479251115998, None, None, None, None, None, None, None, 98.5866839720318, None, None, None, 102.94285145002, None, 97.3140957200345, None, 81.2636705180371]"
Cc1cc(C=O)ccc1O,"[104.465815793027, None, None, 101.289365234914, None, None, None, None, 114.791476387996, None, 91.2297684560223, None, None, 111.653931387999, 89.8837616509963, 111.982746104025, 111.796375930996, 88.5001043059941]"
C=C1C[C@]1(C)C(C)=O,"[None, None, None, None, None, 84.2393181960149, None, None, 106.578011087009, None, 97.5707469009929, None, 97.987412877011, None, None, 95.1598573230159, None, None]"
C[C@@H]1CO[C@H](C)CO1,"[None, None, None, None, None, None, None, None, 100.403322527011, None, None, None, 95.9731089870315, None, None, None, None, None, None, None]"
CC=C(C(C)=O)C(C)=O,"[98.9098511069649, None, None, None, None, None, None, None, 82.9792801240216, None, None, None, 92.4941990910045, None, None, None, None, None]"
CC(C)(C)N1CCCC1,"[78.9293370379738, None, None, 73.1568817469946, None, None, None, None, None, 100.088313009022, None, None, None, None, None, None, None, None, 87.4734995820178, None, 95.4503939899958, None, None, None, None, None]"
C=C(C)C(=O)C(C)(C)O,"[None, 92.9610657870029, 89.0723925140117, None, 75.0287410940127, 64.4112888140312, None, 85.3060834959968, 105.016768695027, None, 88.1656420090181, None, None, None, None, None, None, None, None, 105.202511359022]"
CC(C)=C(O)[C@@H](O)C=O,"[100.073252793024, None, None, 112.617785212027, None, None, None, None, 85.2401950510205, None, None, None, None, None, 80.9618386890144, None, 103.96004353902, 91.399823395021]"
CC1=CC[C@H](C(C)(C)O)C1,"[105.354368537031, None, None, None, None, 85.3330663830001, None, 96.9112349420172, None, None, 87.0260856650416, None, None, 112.307795766025, 82.5117859190248, None, None, None, None, None, None, None, None, 105.620432353037, 84.0447904060424, None]"
C=C1CC(C)C1,"[None, None, None, 90.3763562160011, None, None, 109.220451486008, None, None, None, 96.8478565329988, None, None, None, None, None]"
C=C(C)[C@@H]1CCCC[C@@H]1C,"[None, 97.7382918040336, None, None, None, None, None, None, None, None, 109.833527779029, None, 88.5986232190307, None, None, None, 97.1239604930151, None, 97.2839752880035, None, 96.887389600006, None, 97.4822681320023, None, None, 98.4373368300165, None, None]"
C=CCCCOCC,"[None, 99.0805335549977, 75.3770085889895, 85.963712928013, 85.6813338780125, 87.2243785090047, 87.3335650749787, 109.561188873039, None, 105.875828516034, 83.8458700530095, None, 98.5653486660143, None, 93.0890776230364, None, 93.5848097330332, None, 101.273050001027, None, None]"
O=c1nc[nH]c2c1CNC2,"[None, None, None, None, None, None, None, None, None, None, None, 103.266018585024, 92.9629483140338, 79.6509723880424, None, 91.1431722140269, 74.974775320042, None]"
CCOC1=NCCCC1,"[89.5216889580187, 80.7114625979688, 102.101361881004, None, None, None, None, None, None, 101.211554119039, None, None, 95.8400770790107, None, 86.1864786229142, None, 97.7546070380281, None, 97.2387946400106, None, 90.654970212011, None]"
C=CNC(=O)OC,"[None, 113.487512686007, 92.4559210419941, None, 101.382236567001, 93.900446760021, 111.689699401016, None, 110.018015424992, 96.1488115070159, None, None, None]"
CC[C@H](CO)CCCCO,"[87.6517121380315, None, None, None, None, 84.8869074840207, 87.5858236930195, 84.8875349930191, 94.9107362500029, 97.0335991970293, None, None, 95.0086276540054, None, None, 89.5599670070291, None, 102.107009462026, 93.0300917770069, None, 91.6803199180262, None, 94.8065697560162, None, 90.4698550570147, None, 102.007235531028]"
Cc1ncno1,"[114.969688943974, None, None, None, None, None, 93.0614672269991, None, None, 117.046116225011]"
O=NN1CCC1,"[None, 45.370783227021, None, None, None, None, 89.465840657017, None, 100.790495580032, None, None, None]"
NCCCO[C@H](N)C(=O)O,"[86.7286463989722, 82.6241100299909, 87.2764617559445, 91.7650336330263, None, None, None, None, 111.065327945951, 102.637254567042, None, 90.2646596140334, None, 96.5046091100451, None, 88.8094662429977, None, None, 99.5825407549787, None, None]"
C=CCOCC(=O)OCC,"[None, 98.5691137199691, 73.2478705519789, 80.2728338070061, 88.7529904329976, None, 99.7431830589298, None, 90.3079577349954, 109.553658765023, None, 106.977106811036, 82.685605912014, None, 86.2486020140071, None, 96.1990122270319, None, 101.472597863022, None, None]"
CC(C)(C)OC(=O)CCN,"[87.8424748740136, None, None, 92.7251224030279, 100.015521965027, None, 91.5322277940077, 78.2880228400235, 86.6426776660466, 102.139012421016, None, None, None, None, None, None, None, None, 92.9347104090337, None, 90.9317016810258, None, 99.5059846570293, None]"
CNC1=NCCC(=O)N1C,"[81.3753671200048, 102.233766279991, None, None, None, None, None, None, 90.7007783690024, None, 93.4291875009624, None, None, 95.4171360130084, 85.6248580680124, None, 92.4854139650267, None, 93.7548646719962, None, None]"
O=C1CCN=C2NCCN12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.1739118670239, 90.847615475024, None, 92.6328785800467, None]"
CCC#CCCCC,"[78.9054916959627, 123.458003186981, None, 124.007073561986, 77.6147056830114, 88.9349680429662, 89.5241989939767, 101.170766034035, None, None, 87.3053271700143, None, 87.9083633190256, None, 98.7090482270082, None, 97.3523737690092, None, 100.075762829018, None, None]"
C=CC[C@@H]1C=CCCC1,"[None, 100.244562750019, None, None, None, None, None, None, None, 109.58691674201, None, 105.754719279019, 85.2270173620181, None, None, 107.848089303013, 107.676151837019, 83.2516190300118, None, 97.5607067570182, None, 98.4636922080213, None]"
CCC[C@](C)(CO)C(=O)O,"[89.2405649260508, 87.6981478039856, None, None, None, 94.4865401660037, None, None, 109.333403106008, 100.216952354018, None, None, 97.2952704500463, None, 96.9438654100418, None, 100.716449518041, None, None, 92.7533603080279, None, 104.783335347046, None]"
CCCC1CCNCC1,"[88.3752300149883, 87.7433284519786, 87.0392633540084, None, None, None, None, None, None, 100.133493657014, None, None, 96.3395742430337, None, 97.2218518970177, None, 95.413998468052, None, None, None, None, 94.3447231320051, None, None, None, None]"
CC(C)(N)C(C)(C)N,"[79.3334528339523, None, 85.7296520709975, 70.3054808509884, None, None, None, None, None, None, None, None, None, 98.5540535040072, None, None, None, None, None, None, None, None, None]"
CN1CC[C@@H]2CCCC[C@@H]21,"[77.9598356329604, None, None, None, None, None, None, None, None, None, None, 90.1422953589856, None, None, 88.8948074669963, None, 96.3483593690115, None, None, 98.3865086010021, None, 97.6096524590017, None, 97.4257923220022, None, 96.8064409389964, None, None]"
C#CCCCN,"[None, 124.635210071023, 78.377756627011, 82.4032268620135, 86.7167237280201, None, 88.201410022017, None, 98.7906243970163, None, 89.8843891600126, None, 97.9052091980224, None]"
C#CCCCCN,"[None, 125.933526192009, 79.3014498749974, 90.3249004779883, 82.3153756020213, 87.5657434050346, 131.37214669501, 89.1426735220126, None, 98.1173072399684, None, 98.6808103220438, None, 91.3364449860383, None, 99.7689109280432, None]"
CCCOCC(C)C,"[90.1843384620222, 85.4667258000193, 85.5652447130202, 87.2162208920253, 84.3346995640238, 89.179069043992, None, 99.8793525120141, None, None, 98.045771214042, None, 93.6814461189319, None, 94.1395276890238, None, 96.2259951140351, None, None, None, None, None, None]"
O=C=Nc1cccnc1,"[None, None, 108.885989189032, None, None, None, None, None, None, 112.30152067604, 112.39439200802, 107.212422686048, 106.337047631011]"
C=CN1C(=O)COCC1=O,"[None, 113.182543311956, None, None, None, None, None, None, None, None, 109.874315864033, None, 109.595074359025, 85.1479512280394, None, None, None]"
OCCn1cnnn1,"[97.1628660509883, 84.2920289519889, 104.653440983981, None, None, None, None, None, 104.459540703007, 94.3760985819972, None, 96.1155535299929, None, 120.142245631006]"
Nc1nnnn1CCO,"[120.282180138009, None, None, None, None, 86.6552278460149, None, 98.7372861320083, None, 94.8875184169901, None, None, None, 95.2351584030042, None, 104.758234987002]"
C=Cc1nnn(C)n1,"[None, 124.664075484968, None, None, None, 94.9565444069942, None, None, 110.932296038002, None, None, 94.6917356090207, None, None]"
Nc1nnn(CCO)n1,"[116.950734857002, None, None, None, 85.4617057279963, None, 95.6248414920191, None, None, 97.6629907240097, None, None, None, 94.7024032620295, None, 103.147419384003]"
Cn1nnc(CCO)n1,"[101.498325731993, None, None, None, 114.727470469979, 80.5376426050153, None, None, None, 94.9797622400069, None, None, 93.1198255639944, None, 94.006495781003, None, 104.546764454001]"
C=Cc1nnnn1C,"[None, 125.201850698037, None, None, None, None, 91.5667407889919, None, 111.237892921015, None, None, 95.5213025070308, None, None]"
CC(=O)N(CC(C)C)N=O,"[None, None, 75.6079319009772, 78.9017266420079, 81.6702963500092, 88.4900641619838, None, 50.241508084994, None, 96.9488854819935, None, None, 95.6988875540105, None, 95.3029293750114, None, None, None, None, None, None]"
C#CCCCCC#N,"[None, 124.424367047002, 79.113197175009, 91.4148836110186, 83.6118091960298, None, None, 131.678371087022, 88.2986739170033, None, 98.9757395520126, None, 99.2694137640202, None, None, None]"
C=CN1CC[C@H](C)C1=O,"[None, 112.746424556987, None, None, None, None, None, None, None, 110.939826146018, None, 110.631719227012, 93.2484649090263, None, 97.1145478580389, None, None, 100.868306696014, None, None]"
C=CN1CCCCC1,"[None, None, None, None, None, None, None, None, 110.425268765998, None, 105.551406362997, 90.6970133150119, None, 98.261006800998, None, 98.1662529419875, None, None, None, None, None]"
C=C(C)[C@H](C)OO,"[None, 100.242680222988, None, None, None, 45.3306226510154, 110.24705621002, None, 87.6410444850228, None, None, None, 101.282462636039, None, None, None]"
C=CC(C)(C)OO,"[None, 96.2529780010026, 74.4131547649975, None, 57.1547747379822, 45.2603416429789, 109.28382989499, None, 106.816464507013, None, None, None, None, None, None, 83.2415788860014]"
C=C(C)C#CC=O,"[None, None, 135.732079227024, None, 113.402798971007, None, 111.362139703022, None, 89.396814667013, None, None, None]"
CC(C)[C@H](O)C#N,"[89.8517586920058, None, None, None, None, None, None, None, None, 97.1597285060319, None, None, None, None, 105.439709761029]"
COCOC1CN(C)C1,"[84.3485047619889, 89.2223671650254, 88.5007318149925, 89.600127582999, None, None, 83.6318894840147, None, None, 95.6116638030167, None, None, 95.8193692819916, None, 97.5469015590174, None, None, 92.0304699400339, None, None, None, None]"
C=CC1(C=C)OCCO1,"[None, 79.6917604730107, None, None, None, None, None, None, None, 109.72434121302, None, 108.789980312025, None, None, None, 94.3146027000098, None, None, None]"
CC(=O)CN(C)C,"[83.172552896033, None, 74.9647351760673, 73.6645365280684, 79.4784074130857, None, 94.0786593160705, None, None, 81.1613865510813, None, 92.1722869740682, None, None, None, None, None]"
COC(=O)c1ccn[nH]1,"[95.7672860349805, 102.665492472007, None, 115.142253919002, None, None, None, None, None, None, None, None, 119.859866581041, 117.110122143028, 114.742530686013]"
CN1CC[C@@H]2CCC[C@@H]2C1,"[81.7970531680459, None, None, None, None, None, None, None, None, None, None, 91.5705058430181, None, None, 91.0220629770116, None, 97.5318413430198, None, None, 95.8162317370352, None, 95.0469057030158, None, 96.0973557690389, None, None, 90.6449300680364, None]"
C/C=C\c1cccnc1,"[99.4087207619182, None, 114.522902535961, None, None, None, None, None, None, 84.5116571020051, None, None, 103.96004353902, 100.986905897, 110.627326664023, 111.943213037018, 106.364658027013, 105.818725197]"
C1=C2CCCC[C@@H]2OC1,"[None, None, None, None, None, None, None, None, None, None, 114.385478065022, 86.589966910037, None, 98.0068656560332, None, 97.4101045970418, None, 99.1539521080264, None, None, 79.3999687880341, None]"
CN(C)C1=NC(=O)CO1,"[93.5283339230331, None, 114.832264473036, None, None, None, None, None, None, None, None, None, None, None, None, 91.1042666559824, None]"
CC(=O)C(O)(O)C(C)=O,"[88.0363751549878, None, None, 79.1841056920083, None, None, None, None, 94.3340554789964, None, None, None, None, None, None, None]"
C1CCN=NCC1,"[None, None, None, None, None, None, None, None, None, 114.565573147996, None, 76.7336830470242, None, None, None, None, None]"
C/C=C1/CCC=C(C)CC1,"[99.3729527489728, None, None, None, None, None, 96.5184143079745, None, None, None, 84.6735544239887, None, None, 105.920381654993, 84.328424474004, None, 82.0009935929947, None, 104.633988204995, 87.229398580992, None, None, 86.1049024530132, None, 83.530233025986, None]"
COC(C)(C)/C(C)=N/O,"[85.099633034983, 73.7812532020234, None, None, 92.3260266790011, 99.3547549880188, None, 62.817415953989, 94.4614398060315, None, None, None, None, None, None, None, None, 89.6804487350103, None, None, 82.2827451339967]"
CCCCN(C)CCN,"[None, 86.9238016979432, 81.6138205400091, 77.9805434299794, 77.9215575839857, 79.5373932590081, 74.6120751180303, 87.023575629048, 99.9665762630435, None, None, 97.6014948420223, None, 96.7562402190518, None, 93.235914729058, None, 93.7034089340191, None, None, 92.0166647420331, None, 87.9855469260448, None, 101.117427769063, None]"
N=C(N)CCCCC(=N)N,"[None, 99.4934344770253, 94.47838254906, 85.3619317970342, 88.522694630044, None, None, None, None, 95.3813680000274, 101.551036488038, None, 88.4517861130447, None, 94.2543618360192, None, None, None, None, None, None, None, None]"
C=Cc1cccc(N)c1,"[None, 113.906688698054, None, None, None, None, 105.762249387035, None, None, 109.055416619032, None, 101.70979626503, 111.315704037033, 110.600343777055, 112.065577292065, 92.8826271620226, None, 111.060935383034]"
CC[C@@H]1NC(=O)NC1=O,"[91.087951421988, None, None, None, None, None, None, None, None, 99.9590461550269, None, None, 97.4967008390015, None, None, 107.502959352992, 121.564181025018]"
CCOC(=O)N(C)NC,"[89.5373766830148, 66.2385950219834, 97.6303602560564, None, 80.3242895450189, 63.2290618580198, None, None, 101.440594904032, None, None, 95.5213025070308, None, 93.2208545130247, None, None, 85.6443108470346, 94.7638991440169, None, None]"
CNCCc1ccncc1,"[82.5004907570533, 83.1712978780719, 71.0967696999881, 101.376588986051, None, None, None, None, None, None, 91.7455808540754, None, None, 92.9152576300472, 88.915515264051, None, 89.1834616070879, None, 111.862891885078, 105.921009163956, None, None]"
CC/C=C/N1CCOCC1,"[73.3696072979926, 98.9537767369967, None, 96.5592023930142, None, None, None, None, None, None, 100.186204413024, None, None, 82.2651748820411, None, 107.140259151016, 105.378213879042, 90.9398592980408, None, 98.3595257140346, None, None, None, None, None]"
O=C(NCCO)NCCO,"[None, 98.7059106821231, 95.6047612041768, 83.9042283901119, 98.6663776150803, None, None, None, None, 103.109768844133, 93.9362147731091, None, 91.0289655761012, None, 104.849223792165, None, None, None, None, None, None]"
O=C1CCCN1CO,"[None, None, None, None, None, 98.2735569809663, 92.6335060890095, None, 93.6381479980412, None, 96.7838506150178, None, 92.2657858150461, None, 90.0086359420377, None, 104.736272172022]"
COCCC(N)=O,"[85.4121325169788, 87.4163962629836, None, 89.5179239040282, 103.629346296034, None, 96.0408799590388, None, None, 95.1598573230159, None, 95.3248921900273, None, None, None]"
C1=CC2(C=C1)CCC2,"[None, None, None, None, None, None, None, None, None, 113.589796652998, 114.517254955011, None, None, 99.3685601860196, None, 99.0202926910071, None, None, None]"
CCc1ncccc1CO,"[79.7852593140244, 96.9219025949903, None, None, None, None, None, 98.5797813730135, 83.8257897649889, None, 99.8404469540053, None, None, 86.9620797470249, None, 106.246058826027, 112.387489409002, 110.130967045027, 82.1277504110313, None, 103.825756613038]"
CC(=O)C#C[C@H](C)O,"[None, None, 114.955883745973, None, None, None, None, 94.6798129380152, None, None, None, 102.691847850011, None, None, 105.252084570004]"
CC(=O)C#CCO,"[None, None, 115.186807057997, None, 120.35246114601, 80.5621154560248, 94.6992657170374, None, None, 78.0407842940414, None, 104.320233704931]"
C#CC1(C)OCCO1,"[None, 115.775410500009, 79.0303659869685, None, None, None, None, None, 131.176363887005, 103.800656252994, None, None, None, None, None, None]"
CCN=C(CC)CC,"[76.6295165529305, 72.041798253992, None, 84.4821641790082, 79.4024788239921, None, None, 100.623578186026, None, None, 82.6109323410242, None, 85.9963433960019, None, 100.038739798004, None, None, None, None, None, None, None]"
C=COC(=O)N1CCCC1,"[None, 104.393024748997, 77.7659353519862, None, 100.631108294007, None, None, None, None, None, 113.319340274003, None, 111.517134426023, 91.3659379089995, None, 97.5418814869944, None, None, None, None, None]"
Nc1nnn(N)n1,"[116.858491034021, None, None, None, 66.7864103789915, None, None, 97.6046323870143, None, None, None]"
CNC(=O)/C=C(/C)O,"[100.512509092985, None, None, 113.600464306007, None, None, None, 92.2055449510199, None, None, None, 114.791476387996, 91.5039898890077, None, None, None]"
C=C1CC(=O)C1,"[None, None, None, None, None, None, 109.367916101028, None, 82.4220521320017, None, None, None]"
CCNC(=O)N1CC1,"[83.7297808879103, 96.7029019540081, 100.359396897015, None, 86.4456398400446, None, None, None, None, None, None, None, None, 106.33579261305, 103.997066570033, None, None, None]"
CC(C)(C)OOCCO,"[87.632259359045, None, None, None, 38.5001871860321, 69.1326665300603, 86.1764384790466, 97.6648732510406, 101.860398425078, None, None, None, None, None, None, None, None, 96.8685643300536, None, 94.4112390860512, None, None]"
NC(=O)CCN(N)C(=O)O,"[104.495308715988, None, 92.3894050880194, None, 85.2182322359333, 82.7533768840213, 86.7706895020087, None, 114.030307971027, 116.743029378027, None, 94.681067956012, None, 94.5279557600419, None, 83.222753616049, None, 91.6269816530181]"
C=C(CO)C(=O)OC,"[None, 99.5555578680112, 82.9228043140215, 104.154571329028, None, None, 95.6179388930365, 110.830639580044, None, 74.6120751180303, None, 104.838556139013, None, None, None]"
CC(C)(O)/C(N)=N/O,"[None, None, 88.5590901520235, 98.2472016029972, 108.454262997016, None, 67.264572236997, None, None, None, None, None, None, 104.214812193019, 88.8408416930255, None, None]"
C=CO[C@H](C)OCC,"[None, 99.204780337005, None, None, None, 85.9699880179258, 88.6406663219959, 112.787212642027, None, 106.49266986301, None, 102.386878475997, None, None, 94.5587037009999, None, 101.400434328026, None, None]"
C#CC(C)(C)OCCC#N,"[None, 117.869408033001, 74.0793199769842, None, 74.6779635629709, None, 79.9766495590049, None, None, 131.515846256004, None, None, None, None, None, None, 94.3233878259876, None, 93.094097694988, None]"
C[C@@H]1CN2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.282101049005, None, 89.4106198650138, None, 95.8519997500163, None, 95.482396949022, None, 96.4832738040276, None, None]"
CCC(C)(C)NC(C)=O,"[90.56837396998, None, 84.0585956040075, None, 95.5464028670031, 97.6328702920144, 87.6661448450308, None, 99.2047803370407, None, None, 98.3444654980369, None, None, None, None, None, None, None, 107.480369029014, 97.4000644530314, None, None]"
CC(=O)NCC(C)(C)C,"[88.8289190220556, None, 97.7859824880202, 98.7925069240115, 80.1347818270337, None, None, None, 97.3517462600464, None, None, None, 93.4461302440266, None, 100.325511411029, None, None, None, None, None, None, None, None]"
CCC=C(C(C)=O)C(C)=O,"[71.8849210040314, 96.9852810039729, None, None, 81.5560897120122, None, None, None, None, 99.4802567880229, None, None, 78.256019881033, None, 106.25484395204, 92.6473112870103, None, None, None, None, None]"
CC1C(=O)CC1=O,"[82.3065904760078, None, None, None, None, None, None, 100.376967149042, None, None, 83.8985808090191, 91.281224194035, None]"
O=C1CC(=O)C1,"[None, None, None, None, None, None, 91.4663393490314, None, None, None]"
Nc1ccnnc1,"[108.862143847092, None, None, None, None, None, None, 98.0721265920825, None, 111.958273253087, 107.580770469081, 106.623191735073]"
Cc1cc(=O)[nH]c(=O)n1O,"[109.92828163804, None, None, None, None, None, None, None, None, None, 91.2059231140111, None, None, 117.863132943124, 110.058803509996, 81.7926606050213]"
CC(C)Nc1ccccn1,"[None, None, 80.1372918630273, 103.307434179027, None, None, None, None, None, None, None, None, None, 91.1394071600364, None, None, None, 93.9644526780021, 111.701622072021, 109.992915065019, 113.554028640017, 105.419629473009]"
C[C@H](CN)CO,"[None, None, 89.6948814420452, None, 98.5082453470158, 99.7839711440409, None, None, None, 91.2667914870358, None, 99.2907490700377, None, 91.4713594210187, None, 104.830398522034]"
C[C@H](CN)CCCN,"[None, None, 86.6163222880061, None, 87.2017881849904, 80.4435162550032, 85.8419761819993, 99.6804321590169, None, None, None, 90.4441271880083, None, 100.100235680027, None, 94.4714799500061, None, 94.3397030600178, None, 90.4723650930084, None, 97.3548838050028, None]"
C[C@H](O)[C@H](C)CN,"[None, None, None, None, None, 89.3710867980066, 101.030831527032, None, None, None, 105.526306003025, None, 99.8391919360084, None, None, 91.7167154400056, None, 99.3980531090165, None]"
N=C(N)CN,"[None, 104.745684806998, 88.978893672998, 83.4731297069875, 94.3654309290063, 102.386250966998, None, 81.6094279770202, None, 98.1461726540025, None]"
O=C1N[C@H](CO)CO1,"[None, None, None, None, 96.8503665689925, None, None, None, 106.186445470999, None, 92.7464577090097, None, 105.925401727016, 95.1303644000191, None]"
C#C[C@]1(O)CCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 131.271117746016, 104.809063216016, 99.3773453119974, None, 97.6617357060128, None, 97.5343513790134, None, 97.6529505799994, None, None, 100.954902938009, None, None]"
CC(=O)[C@@H]1CCCC=C1C,"[82.2965503319975, None, None, None, None, None, None, None, 99.0535506679945, None, 94.5725088990007, None, None, None, 95.9153781590346, None, 95.7635209810256, None, 83.2478539759856, None, 108.564704581023, 88.5233221390425, None, None]"
CC[C@H](C)CCCCN,"[88.2409430889707, None, None, None, 86.5736516760068, None, 80.8978327709976, 86.4519149300288, 99.206662864036, None, None, 96.0967282600048, None, None, 98.9857796960229, None, None, 96.2611356180177, None, 94.8831258540012, None, 96.519669326007, None, 90.6907382250277, None, 98.3093249940187, None]"
CC(=O)N(C)CCO,"[88.05582793401, None, 92.1967598250064, 90.6894832069952, 93.2986656290066, 80.8219041819396, 98.023180889992, 97.7910025600075, None, None, 91.133759579015, None, None, 93.2472098910295, None, 90.6505776490221, None, 106.230998610029]"
C#CC(=O)c1ccco1,"[None, 114.863639922992, None, None, None, None, None, None, None, 131.478195716028, 119.473321037018, 118.796238826015, 117.840542619038]"
COc1ncncc1N,"[67.1390704369928, 106.013252987008, None, None, None, None, None, 109.544246130046, None, 97.8625385860409, None, None, 108.080267633033, 106.464431958046, 91.225375893069, None]"
CC(=O)C1CCC(O)CC1,"[84.1571145169728, None, 81.8823943920087, None, None, None, 96.9614356619975, None, None, None, 95.0218053430078, None, None, 87.0009853050337, None, None, None, None, 92.4753738210164, 104.534841783031, None, None, None, None]"
CC1=CCCC[C@@H]1C(C)C,"[98.4655747350165, None, None, None, None, None, None, 85.9580653469915, None, None, 88.5070069050123, None, None, 107.480996538012, 83.2089484180125, None, 96.5027265830142, None, 96.1124159850365, None, None, 93.5145287250323, None, None, None, None, None, None]"
NCCCc1ccccn1,"[86.3835164490231, 81.2279025050204, 78.6701758209861, 97.994942984992, None, None, None, None, None, None, 96.6244633289921, None, 89.0799226219926, None, 97.4019469800267, None, 86.8246552760152, None, 111.472581286993, 110.371302992027, 112.637237991013, 105.908458984023]"
CC[C@H](C)N=C=O,"[None, None, None, None, None, None, 99.4011906540442, None, None, 98.1085221140263, None, None, 101.762507021039, None, None]"
Cn1cc(O)c(=O)[nH]c1=O,"[76.4029858040031, None, None, None, None, None, None, None, None, None, 94.1100347659556, None, None, None, None, None]"
CC1(C)OOC(C)(C)O1,"[89.1219657250292, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)CN=C=O,"[None, None, None, 80.3067192929919, 94.8824983450385, None, None, 100.104000734018, None, None, None, None, None, None, None, None, None, None]"
OC1C2CCCC1CCC2,"[98.6073917690152, None, None, None, None, None, None, None, None, None, None, None, 94.0146533980181, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=N/N=C/CC,"[75.7164909579885, 97.8393207529569, None, 55.8263381849833, None, None, None, 100.616048078009, None, None, 82.6617605700029, None, 101.401689345987, None, None, None, None, None, None]"
CCC[C@@H]1CCOCO1,"[89.3315537309637, 89.1094155449895, None, None, None, None, None, None, None, 100.12721856703, None, None, 97.1898489380272, None, 98.8326675000171, None, None, 100.354376825028, None, 94.8448478050265, None, 94.5781564800221, None]"
C1=NCCOC1,"[None, None, None, None, None, None, 98.902948508018, 86.0873322010219, None, 95.2910067040415, None, 78.8684686650205, None]"
N[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, 100.490546278005, None, None, 99.4143683430109, None, 98.4310617399967, None, 98.9468741380141, None, 91.3853906880217, None, 98.9217737780062]"
CC(=O)n1cncn1,"[96.2573705639559, None, 100.875209294997, None, None, None, None, None, None, None, None, 118.01499012099, 116.800760205988]"
CC1(C)C(C(=O)O)C1(C)C,"[None, None, None, 104.600730228043, None, 109.922634057018, None, None, None, None, None, None, None, None, None, None, 104.768902640047, 111.39351515305, None, None, None, None, None, None]"
CCO/C(C)=C/C(C)=O,"[87.8242771130952, 67.4421572840837, 97.1923589740565, 97.5720019190967, None, 101.446869994087, None, None, 101.734896625109, None, None, 93.72223420415, None, 90.553313754125, None, None, None, 95.0400031041402, None, None]"
C1OCOOCO1,"[None, None, None, None, None, None, None, 95.0324729960165, None, 96.0904531700206, None, None, None]"
C/C(=C/C(=O)O)CC(=O)O,"[None, None, 109.145777915018, None, 114.564318130035, 95.9749915140268, None, None, 112.395019517018, 87.6190816700783, None, None, 111.490779048019, 113.360128359079, 85.5690097670464, None, None]"
CC(C)(CN)CCCN,"[83.8697153950207, None, 78.377756627011, 87.1158194520291, 85.4340953320303, 87.1722952620292, 80.548310258024, 86.7531192500887, None, None, None, None, None, None, 90.8808734520114, None, 99.5894433540326, None, 93.9569225700211, None, 93.9293121740195, None, 89.4507804410194, None, 96.7254922780224, None]"
O=C1OC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, 98.2327688960336, None, None, 109.489025338007, None, 107.943470671022]"
O=C1NCCN1CO,"[None, None, None, None, None, 93.101627802969, None, None, 103.013132458056, 90.2652871230318, None, 90.6562252300435, None, None, None, 103.683312070041]"
COC(=O)CCC(C)(C)C,"[None, 101.360901261019, None, 92.8305439150114, 84.8699647410278, 84.3095992040158, 86.22538418103, None, None, 98.1568403070113, None, None, 90.7396839269755, None, 97.8173579379766, None, 99.9866565510285, None, None, None, None, None, None, None, None]"
CC(C)(C)CCC#N,"[86.0760370390147, None, None, 85.9317099690224, 82.8079701670261, None, None, 99.9195130880197, None, None, None, None, None, None, None, None, 98.7504638210107, None, 90.5213107950275, None]"
CN(C)[C@@H]1CCCC(=O)C1,"[77.5124217160199, None, None, None, None, None, None, None, None, None, 89.5693796420053, None, None, None, None, None, None, 96.564849974, None, 97.0743872819976, None, 89.209189476023, None, 89.1891091880023, None]"
C1=CC2C=CC(C=C1)C=C2,"[None, None, None, None, None, None, None, None, None, None, None, 104.138883604032, 104.960292885027, 95.7465782380327, None, None, None, None, None, None, None]"
CN(O)CN(C)O,"[70.9317348330124, 63.6909084819952, 65.8162814650153, None, None, None, 94.7657816710121, None, None, 72.8801502780156, 93.707801497008, None, None, None, None, None]"
C=COCCC#N,"[None, 102.756481276991, 68.0144454920299, 82.2701949539927, None, None, None, None, 109.315205345018, 97.4370874840093, None, 93.2321496750318, None]"
CCc1nccnc1C,"[79.1414350800091, None, None, None, None, None, None, 99.7871086890329, None, 99.8661748230117, None, None, 86.0841946560298, None, 106.827759669021, 106.770656349986, 90.7428214720033, None, None]"
CCc1cnc(C)c(C)n1,"[79.5047627910192, 99.0083700200015, None, None, None, 100.421520287929, None, 99.8598997329918, None, None, 100.590947718037, None, None, 86.5730241670441, None, 106.549773182045, 90.4824052370187, None, None, 90.7465865260294, None, None]"
CCc1nccnc1CC,"[79.475897376985, 97.6899736110129, None, None, None, None, None, None, None, None, 100.055055032034, None, None, 86.4657201280653, None, 106.721710648039, None, None, None, None, None, None]"
CCCC(=O)[C@H](C)CC,"[89.4438778419655, 82.7119612899831, 83.6594998799807, None, None, None, None, 89.5204339399862, 100.336806573001, None, None, 97.5644718110087, None, 89.9910656900108, None, None, 100.254602893994, None, None, 96.6457986350096, None, None, None, None]"
C=CCOC(=O)C(C)C,"[None, 98.669515160001, 79.6503448790083, 100.676916450998, None, 91.5648582619966, 82.1001400149584, None, 110.367537938001, None, 107.740157755, 82.6046572510044, None, 87.7389358889897, None, None, None, None, None, None]"
CC1=NOC(=O)[C@@H]1C,"[107.007227242995, None, None, None, None, None, None, None, 89.3541440550494, None, None, None, 101.725483990026, None, None]"
COc1onc(C)c1C,"[55.2163994370251, 109.149542969008, None, None, None, None, None, None, None, None, None, None, 92.8976873780202, None, None, 90.0023608520179, None, None]"
C=C[C@](C)(N)CC(=O)O,"[None, None, None, None, None, 95.1824476469946, None, 110.599716267985, 108.443595344007, None, 107.185439799009, 101.177041124019, None, None, 100.341826645024, None, 93.5358640310141, None, 112.570094528004]"
COC(=CC#N)OC,"[53.3257148199832, 104.446990523003, None, None, None, None, None, 100.835048718991, None, None, 124.768869488024, None, None, None]"
CC(C)=C1CCCC[C@@H]1C,"[94.7783318510161, None, None, None, None, None, None, None, None, None, 85.1724240790133, None, None, None, None, None, 82.2827451339967, None, 97.6836985209931, None, 96.9168825230029, None, 97.2670325450106, None, None, 98.9048310350133, None, None]"
Cc1cc(N)c(CO)cn1,"[99.6772946139535, None, None, None, None, 104.033462091977, 86.7355489978834, None, None, None, 91.5711333520165, None, None, None, 98.2214737339908, None, 86.6803282059872, None, 104.593200119991, 105.055046744002]"
O=C(O)N(CO)CO,"[None, 111.948233109005, None, None, 94.2531068179867, None, None, 112.883221519034, 94.4438695540045, None, 105.23137677302, None, None, None]"
OCCC[C@@H]1C=CCCC1,"[95.334932334002, 84.9446383120177, 88.3551497270034, None, None, None, None, None, None, None, 103.250958369027, 92.9748709850037, None, 96.3345541710107, None, 96.1626167050168, None, None, 106.703512887013, 107.964805977003, 83.458697000024, None, 97.2350295860201, None, 96.5711250640198, None]"
OCC1(O)CCCCC1,"[97.4891707309848, 84.0165525010066, 99.6973749019741, None, None, None, None, None, None, 102.539363163004, 94.2317715120049, None, 103.744807951993, None, None, None, None, 97.8186129560091, None, None, None, None, None]"
C=NN(C)c1ccccc1,"[None, 48.5993170320025, 64.3215550269724, None, None, None, None, None, None, None, 101.746819296008, None, 90.6700304280087, None, None, 105.062576852018, 106.878587897999, 108.137998460994, None, None]"
CCC(CC)=NOC,"[76.2718364230131, None, None, None, None, 53.1864078220139, 64.2493914919763, 99.8944127280117, None, None, 84.0479279510344, None, None, None, None, None, None, 96.2404278210343, None, None]"
Cc1cn(C(N)=O)nc1C,"[None, None, None, 102.006608021994, 109.856118102901, None, None, None, None, None, 90.472365093044, None, None, 119.60949048996, None, None, 91.1739201550206, None, None]"
CON=C(C(C)C)C(C)C,"[62.9234649750066, 51.7167817439433, None, 92.3467344759844, 74.2104693579741, None, None, None, None, 96.2699207439955, None, None, 86.1099225250362, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC=N,"[None, 103.972593719006, None, None, None, None, 107.019777422999, 98.2465740939987]"
C=C1CC(C#N)C1,"[None, None, None, None, None, None, None, 109.772031897006, None, None, None, 91.1933729340071, None, None]"
Cc1ccc(C=O)c(C)c1,"[103.131104150008, None, None, None, 98.3162275930369, None, None, 101.751839367995, None, None, 88.7209874740071, None, None, 111.441833346035, None, 88.1141862710053, 90.2125763670222, None, None, 111.146276607032]"
CO[C@@H]1CC=CCC1,"[84.5060095210193, None, None, None, None, None, None, None, 94.8285325709964, None, None, None, 84.9094978079994, None, 107.792241002011, 108.313073472016, 83.4423817659938, None, 98.3852535830053, None]"
Cc1cc(C#N)ccc1O,"[105.258987169022, None, None, None, None, None, None, None, 114.647776827002, None, 91.3791155980019, None, None, 112.76964239, 113.156815442986, 112.396274534908, 88.8452342560145]"
C=C[C@@H]1CCN=N1,"[None, None, None, None, None, None, None, 110.144772242993, None, 106.026430676011, None, 97.2419321850027, None, 85.2627853749991, None]"
O=CC1C(=O)CCC1=O,"[None, 69.9490557390679, None, None, None, None, None, None, None, 88.1574843920387, 87.6837150970578, None, None, None, None]"
CCCCCCNC#N,"[88.9563033490194, 87.8443574009732, None, 88.4367258969757, None, 80.1128190119821, None, None, 100.190596976013, None, None, 96.3025512120202, None, 97.5017209110245, None, 95.7917588860257, None, 97.5876896440215, None, 93.2603875800319, None, None]"
C=CCOC(=O)C(C)(C)C,"[None, 98.7906243969806, 79.2368164479823, 99.9433584299951, None, 89.9239222270376, 78.770577261018, None, None, 110.474214468017, None, 107.858756956021, 82.738944177022, None, 101.528446164024, None, None, None, None, None, None, None, None]"
N[C@H](C(=O)O)C1CC1,"[None, None, None, 111.415477967995, None, None, None, None, 100.958040483037, None, None, None, 105.844453066042, None, None, None, None]"
C[C@@H]1C[C@H](O)C[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.580907574026, None, None, None, 96.0697453730372, None, None, 103.413483200009, 98.8985559450291, None, None, 103.389010349035]"
C[C@@H]1CN2CC[C@@H]1C[C@@H]2C,"[None, None, None, None, None, None, None, None, None, None, None, 99.1370093650335, None, None, None, 97.2199693700224, None, 96.037742414011, None, 96.9827709680149, None, None, 96.1506940340112, None, None, 99.6277214030073, None, None]"
CC(C)C#CCO,"[77.3862924069817, None, 122.199847641983, None, 119.216669855988, 82.1308879559877, None, None, None, 84.6032734160234, None, None, None, 82.2061890360116, None, 103.941218269032]"
Nc1cc(N)c(O)cc1O,"[106.126204607008, None, None, None, None, 114.641501737018, None, None, None, None, 80.6744395670266, None, 111.472581287029, None, None, 73.6827342890224, 115.115898541033, None]"
OC1(O)C=CC(O)(O)C=C1,"[73.5095418049603, None, None, None, None, None, None, None, None, None, 105.348093446975, None, 110.233878520982, None, None, None, None, None]"
CCN(O)CN(O)CC,"[85.5702647849719, 74.6352929509717, 62.9134248309963, 65.793691141001, None, None, None, None, 101.368431369, None, None, 94.5223081790205, None, 73.3583121360211, 93.5320989770236, None, None, None, None, None, None, None]"
CC(C)(C)c1ccn[nH]1,"[75.7823794030361, None, None, 105.735894009031, None, None, None, None, None, 100.311706213028, None, None, None, None, None, None, None, None, 118.40906577303, 115.125938685043, 105.850728156026]"
C=C(C#N)C(=O)O,"[None, None, None, 96.9438654100775, None, 109.697985835086, 112.403804643103, None, 113.738516286122]"
CNC1CCC(N)CC1,"[82.6680356600227, 82.8995864810088, None, None, None, 87.647947084041, None, None, None, 91.3182472250129, None, None, 93.7561196900287, 89.551809390014, None, None, None, None, 89.5223164670171, 99.9232781420102, None, None, None, None, None]"
C=COC(N)=O,"[None, 105.47798781004, 78.2704525880322, 109.07047683503, None, 113.342558107016, None, None, None, None]"
CC(=O)OC(C)(C)C(=O)O,"[95.740930657047, None, 100.410852635028, 82.9347269849914, 81.415527696046, None, 90.129745178946, None, 111.010107154019, 97.4257923220022, None, None, None, None, None, None, None, None, 112.568212001009]"
C=COCC1(CC)COC1,"[None, 101.82839546598, 67.2708473269812, 89.7645349409763, 90.8915411049845, 88.9230453719607, None, None, None, None, 115.691951803006, None, 108.613022774008, 96.757495237013, None, 97.2406771670058, None, 99.7482031309885, None, None, None, None, None, None]"
O=C1CCC2(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, 89.9019594120217, None, 96.5428871590198, None, None, None, None, None, 107.436443399018, None, None, None]"
CCCCO[C@H](C)CO,"[88.938105587994, None, 85.4780209619908, 86.5893394010029, None, None, None, 97.3015455400305, 100.294763470035, None, None, 96.8177361010036, None, 97.9855303500158, None, 93.1637511940262, None, None, 101.086052319035, None, None, 93.7981627930296, None, 103.897920148034]"
C=C(C)c1cccnc1,"[None, 93.1348857800277, 111.642636226028, None, None, None, None, None, None, 109.567463963023, None, 88.0664955870187, None, None, 109.332148088047, 111.970823433019, 106.327007487036, 104.450128068031]"
CN(CO)CC(=O)O,"[None, 81.0440423680209, 93.5352365220157, None, 86.6483252470323, None, 109.268142169994, 95.3794854730321, None, None, 93.4950759460101, None, 103.660094237028, 89.2305247820404, None, None]"
N#CC1=C(N)CCNC1,"[None, None, None, 109.464552487034, None, None, None, None, None, 92.7119447140255, None, 87.6548496830236, None, 91.0691261520355, None, 94.4771275310275, 78.3175157630204, None]"
C[C@@H]1C(=O)NC(=O)N[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, 99.9289257230316, None, None, None, 118.832006839032, 107.522412132015, None, 100.544512052011, None]"
CN1CCN(CO)C1=O,"[90.464207476029, None, None, None, 92.3561471109963, 92.7376725829962, None, None, None, 92.9842836200156, None, None, 89.6095402180109, None, 90.5219383039902, None, 90.3098402619907, None, 103.720335101019]"
CCN1C[C@H](C)OC1=O,"[84.0761658560345, 93.0081289619911, None, None, None, None, None, None, None, 100.443483103017, None, None, 92.1164386730308, None, 90.9116213930051, None, None, 101.754349403917, None, None]"
CCN1CCCOC1=O,"[84.1759397870323, 95.1071465670063, None, None, None, None, None, None, None, 100.61165551502, None, None, 93.3476113310614, None, 89.3830094690122, None, 98.413491488041, None, 94.6584776320334, None]"
CC1(C)COC[C@@H]1N,"[85.3926797380279, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.7903833390058, None, 91.5830560230221, None, None, 98.4473769740268, None]"
CC1(C)COC[C@@H]1O,"[85.4566856560446, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.8710826540439, None, 90.4698550570147, None, None, 103.399050493009]"
CC1(C)CCOC1,"[86.1456905380529, None, None, None, None, None, None, None, None, None, None, None, None, 97.1026251870334, None, 92.0329799760275, None, 92.7960309200272, None]"
C[C@@H]1CN(C)C(=O)O1,"[None, None, None, 93.2836054130089, None, None, None, None, 101.831533011043, None, None, None, 91.3251498240311, None, 93.4417376810377, None, None]"
CN1C(=O)OCC1(C)C,"[93.6663859030413, None, None, None, None, None, None, None, None, 92.9943237640616, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(CO)CCOC1,"[None, None, 95.8852577270036, None, None, None, None, None, 100.03246470802, None, None, 93.7805925410383, None, 103.250330860028, 96.3722047110227, None, 92.0612178810276, None, 90.6223397440221, None]"
CC1(C)COCC1=O,"[77.6849866910123, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.3547632760154, None, 80.5313675149955, None]"
CNC[C@@H]1CCC=CO1,"[82.8801337019866, 84.8567870519898, None, None, None, None, None, None, None, 91.3973133590273, None, None, 93.3764767450241, 90.626732307011, None, None, 99.6948648660161, None, 83.1242347030123, None, 111.932545384009, 109.480867721028]"
CNc1cncnc1NC,"[67.8180351749908, 102.917751089976, None, None, None, None, None, None, 73.0307524380277, None, 92.3749723810202, None, None, 82.3021979130189, 105.198746304924, 107.067468107022, 87.348625291012, 92.3705798180312, None, None]"
O=C1C=NC=NC1=O,"[None, None, None, None, None, None, None, None, None, 95.0669859910364]"
CO/C=C1\CCCC1=O,"[62.4848361839726, 102.938458886995, None, None, None, None, None, None, None, 96.4581734440196, None, None, 108.517641405999, 82.0204463720169, None, 96.0735104269921, None, 90.0494240270061, None]"
C1=C/CCC/C=C/CCC/1,"[None, None, None, None, None, None, None, None, None, None, 109.45576736102, None, 90.9549195140028, None, 105.491165499006, None, None, None, None, None, None, None, None, None, None, None]"
O=CCC1CCNCC1,"[None, 84.9954665409607, 81.6778264579902, None, None, None, None, None, None, 89.0146616860147, None, None, 95.8469796779933, None, None, None, None, 96.7832231060194, None, None, None, None]"
C=CCC(C=O)=C(C)C,"[None, 88.022569956987, None, 95.2451985470145, None, None, None, None, 109.185938491024, None, 106.479492174008, 81.022079553005, None, 86.8397154920128, 84.2782237540237, None, None, None, None, None]"
O/N=C/Cc1ccco1,"[62.7396048380071, None, 84.9735037260161, 95.5903284969992, None, None, None, None, None, 82.6830958760203, None, 74.4577079040276, None, 118.513232267016, 118.316194441015, 117.99930239603]"
C[C@H](NC(=O)CN)C(N)=O,"[None, None, None, None, 87.1189569970212, 86.2856250450206, None, 105.251457061041, None, 101.311955559035, None, None, None, 110.410836059034, 84.9804063250344, None, 99.1050064060429, None, 118.301134225017, None]"
CC/C=C/C(N)=O,"[74.1458359309947, 100.221972426005, None, 99.7067875370217, 100.354376825028, None, 100.728999698045, None, None, None, None, 108.456145524047, 109.355993430022, 112.050517076032, None]"
CN(C=O)N(C)C=O,"[77.469751103985, None, None, 86.5943594729902, None, None, None, 93.8182430810146, None, None, 94.6013743130349, None, None, None, None]"
C/C=C1\CCCN1C,"[101.148803219055, None, None, None, None, None, 68.6839975949803, None, 82.4502900370374, None, None, 107.999318972023, 87.4402416050304, None, None, None, None, None, None, None, None]"
CCOC(=O)[C@H](O)C(C)=O,"[90.6819530990499, None, 99.8266417560045, None, None, None, None, 86.8673258880501, None, 102.381230895047, None, None, 96.3571444950607, None, None, 106.721710648074, 94.7638991440169, None, None]"
CCCN1CCCCC1=O,"[90.0607191890489, 81.9012196619969, 94.2493417639962, None, None, None, None, None, None, None, 99.531712526, None, None, 96.6847041930541, None, 93.2214820220231, None, 89.1251032700212, None, 97.6931111560406, None, 96.983398477049, None, 92.054315282045, None]"
CCCCC(C)(C)CCC,"[None, 86.3590435979779, 86.9652172919813, 83.5132902829575, 85.9047270819835, None, 83.6513422630013, 86.6809557149856, 88.0589654789664, 100.079527883008, None, None, 97.0191664899944, None, 96.1632442140152, None, 96.646426144008, None, None, None, None, None, None, None, 96.6740365400097, None, 95.971853968999, None, 100.07890037401, None, None]"
CCCC[C@H](CC)CCC,"[None, 86.6238523959871, 86.1469455559784, None, None, 87.7427009429802, None, 85.9298274419558, None, 100.041877342996, None, None, 97.0379917600182, None, 96.303806230017, None, 95.4585516070109, None, None, 95.5715032270111, None, 99.2769438720012, None, None, 95.5087523269911, None, 96.1368888360104, None, 100.11717842302, None, None]"
CCC[C@H](C)C[C@H](C)CC,"[88.2729460480326, 86.5629840229981, None, None, None, None, None, None, 88.3658173800121, 100.119688459014, None, None, 96.0358598870158, None, 96.2335252220161, None, None, None, None, None, 95.3845055450195, None, None, 99.1746599050097, None, None, 96.1255936740032, None, 99.0767685010072, None, None]"
CCCCCCC(C)(C)C,"[89.1966392958763, 87.4502817489694, 87.792274153962, 86.3734763049772, 87.3341925840128, 83.8847756109826, 85.9172772620232, None, None, None, None, None, 97.087564971, None, 97.3147232290329, None, 97.2833477790051, None, 95.8532547680131, None, 97.3322934809885, None, 100.136003693008, None, None, None, None, None, None, None, None]"
CCCC[C@H](C)[C@H](C)CC,"[89.2411924350492, 86.7110761470165, 86.2906451170079, None, None, None, None, None, 87.7885091000072, 100.082037919037, None, None, 96.3301616080218, None, 96.3125913560305, None, 95.3612877120424, None, None, 98.8257649010345, None, None, None, 98.8803581840394, None, None, 95.916005668033, None, 99.3472248800378, None, None]"
CCCCC(CC)CC,"[89.1815790801283, 86.6721705890791, 86.2184815821188, 84.780230954076, 84.5756630200575, None, None, None, 100.087057991096, None, None, 97.0586995571086, None, 96.3728322201281, None, 95.4792594041369, None, 94.595099223015, None, None, None, None, None, None, None, None, None, None]"
CCCCC(C)CCCC,"[None, None, None, 84.8599245969819, 86.6307549950053, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.9075987050465, 99.0573157220207, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C)[C@H](C)CCC,"[88.4141355730328, 86.0547017329973, None, None, None, None, None, 86.0434065709901, 88.4097430100439, None, None, None, 96.357144495025, None, 96.0333498510221, None, None, 98.8552578240314, None, None, None, 98.895418400037, None, None, 96.0201721620197, None, 96.3640470940433, None, 100.094588099041, None, None]"
C=C(C)CCCCC,"[None, 98.0106307100594, 96.3132188650646, 75.6631526930518, 87.3693330880668, 87.5412705540607, 89.2054244220325, 110.413973604098, None, 88.1047736361004, None, None, 85.7861278810689, None, 96.7581227460827, None, 97.2733076350661, None, 96.4826462950649, None, 100.084547955067, None, None]"
COc1ccc(C#N)cn1,"[80.8513971050079, 107.074998215074, None, None, None, None, None, None, None, None, None, None, None, 114.45450405492, 112.619667739022, 107.83742165004]"
Cc1cc(N)cc(N)c1O,"[102.922771161999, None, None, 104.340941502021, None, None, 105.776054585001, None, 112.46906557901, None, 89.8210107510477, None, None, 112.274537789002, 87.8305522030081, None, 112.560681893028, 81.9112598059715, None, 69.3146441400288]"
C=CCN(O)CCOCC,"[None, 95.5143999080482, 54.6177558510027, 63.6745932480007, 68.9682591720116, 81.1394237360297, 85.6995316390022, None, 87.475382109013, 110.024290515047, None, 107.219952794029, 84.721872617045, None, 72.5230976570253, 93.5772796250522, None, 94.9973324920339, None, 93.6977613530334, None, 101.286855199027, None, None]"
O=C(O)CNCO,"[None, None, 85.1918768579998, None, 83.8828930839874, 93.0984902580126, None, 76.5253500590151, None, None, 92.4709812580275, None, 104.529821711008]"
COC1CCC(C)CC1,"[None, 85.9448876579892, None, None, None, 88.8088387339993, None, None, None, 94.4821476030149, None, None, 93.2265020940104, None, None, None, None, 95.6882199010017, 100.44222808502, None, None, None, None, None, None]"
CC[C@H](C)CC=O,"[89.3773618880621, None, None, None, 83.8690878860579, None, 99.5756381560675, None, None, 96.9695932790839, None, None, 99.8981777820735, None, None, 88.1072836720941, None, 87.8939306120621]"
CC(C)OOC(C)(C)C,"[87.5412705539893, None, 68.0853540090292, 39.1992322119794, 68.9023707270353, 86.8265378030104, None, None, None, None, None, 94.0259485600252, None, None, None, 102.03861098102, None, None, None, None, None, None, None, None]"
C#CC(=O)C=C,"[None, None, None, None, None, 131.384696875014, 109.97848235802, 109.019648606015, None]"
CCOC(=O)OC(C)=O,"[91.3690754539916, None, None, None, 98.4210215959507, 95.9229082669086, 95.6204489289588, None, None, None, None, 96.8673093120211, None, 97.0097538550181, None, None]"
CC[C@@H]1CC(=O)O1,"[90.6869731710372, None, None, None, None, None, None, 100.523176746029, None, None, 97.8550084780243, None, None, 99.3302821370449, None]"
COCCN1CC1,"[84.1652721339522, 85.4617057279963, 81.7230071059831, 79.5524534749701, None, None, None, 95.3255196990257, None, None, 94.0811693519928, None, 94.4871676750022, None, 104.916994763994, None, None, None]"
COC(=O)/C=C(\C)N(C)C,"[87.5080125769663, None, None, 109.578759125031, None, 94.6120419660079, None, 75.7754768039822, None, 96.9903010760316, None, None, 109.851098031021, 91.9131257570091, None, None, 91.3866457060186, None, None, None, None, None]"
C=CNC(=O)OC(C)C,"[None, 113.296749949953, 91.6614946480024, None, 102.694357885969, 95.8708250200044, 89.2154645659715, None, 111.658951459986, None, 109.906946331987, 96.3069437750091, 97.1923589739851, None, None, None, None, None, None]"
C[C@]1(C2CC2)C[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 109.227981593989, None, None, 98.2572417470075, None, None, 105.735894009031, None, None, None, None, 107.17728218203, None, None, 111.753705319032]"
CC(C)[C@]1(C)C[C@@H]1C(=O)O,"[85.9505352390462, None, None, None, None, None, None, None, 108.780567677013, None, None, None, None, 93.4800157300481, None, None, None, 97.8512434240338, None, None, 106.182680417044, None, None, 109.906946332022]"
C[C@@H]1C=C(O)C(=O)C1,"[None, None, None, 119.984740872011, None, None, None, None, 101.033969072024, None, None, None, 113.894138518015, 92.7301424750152, 91.2009030420238, None]"
C=C1C=C(C)C=C(C)O1,"[None, None, None, 104.046012271981, None, None, 106.567343434036, None, None, 114.329002255022, None, 113.068336674031, 83.6858552580212, None, None, 114.783318771017, 83.4499118740105, None, None]"
C=C1C=C(C)OC(C)=C1,"[None, None, None, 107.160966948, None, None, None, None, None, 112.204884290035, None, 113.481865105021, 86.6985259670126, None, None, None, None, None, None]"
CC(C)[C@@H]1OC(N)=NC1=O,"[89.645308230992, None, None, None, None, 121.54535575503, None, None, None, None, None, None, None, 95.2301383310168, None, None, None, None, 111.56294258305, None]"
CC(C)C(=O)C(C)(C)CO,"[78.4674904139985, None, 82.639797754987, None, 82.1936388560077, 80.5577228930003, None, 76.1500996769995, 97.3856317459965, None, None, None, 88.7109473299968, None, None, None, None, None, None, None, None, None, None, None, 105.651807803029]"
CC(C)[C@H](O)C(C)(C)CN,"[85.7723226829968, None, None, None, None, 84.817881493981, None, 77.5450521840089, 88.7667956310341, None, None, None, 92.3950526690408, None, None, None, None, 104.992923353016, None, None, None, None, None, None, 91.2787141580414, None, 99.2279981700178, None]"
CNC[C@@H]1CC=CCC1,"[83.0501886409853, 83.4743847249844, None, None, None, None, None, None, None, 91.3778605800051, None, None, 92.6435462330198, 90.4723650930084, None, None, 84.1916275120283, None, 107.689329526021, 107.890759915012, 83.347627907019, None, 97.3969269080037, None]"
CN[C@H](C)C1CCCCC1,"[81.2573954280172, None, None, None, None, None, None, None, None, None, 90.2803473390294, None, None, 92.363677219013, None, 98.6783002860145, None, None, 92.9886761830402, None, None, None, None, 96.9444929190402, None, None, None, None, None]"
CC1(C(N)=O)CC1,"[96.6821941569891, 93.7303918210224, 99.1125365140239, None, None, None, None, 96.0967282600048, None, None, 109.617664683039, None, None, None, None, None]"
CCC[C@@H]1COCCC1=O,"[88.7981710810619, 88.0765357309934, None, None, None, None, None, None, None, None, 99.704277501028, None, None, 96.6125406580579, None, 97.1628660510239, None, None, 94.9577994250624, None, 95.1240893099992, None, 91.8880253970368, None]"
O/N=C1/CCN2CCC[C@H]12,"[62.0480899200052, None, None, None, None, None, None, None, None, None, None, 82.8330705270341, 84.9986040860241, None, 90.0826820040291, None, 90.8645582180169, None, 96.0747654450246, None, 96.182069484039, None, None]"
C=C(CCC)CCC,"[None, 96.2002672449931, 75.1260049889812, 88.869707107024, None, None, None, 110.804911711002, None, 85.8124832590024, None, 96.539749613992, None, 100.186831922022, None, None, None, None, None, None, None, None, None]"
CCC/C=C(\C)CCCC,"[None, 72.1221194059676, 98.8408251169965, None, 97.3002905219623, 95.9913067479856, 74.2054492859868, 87.1948855859721, 89.2361723629905, 100.103373225019, None, None, 97.1214504570215, None, 82.4935881579994, None, 106.332655068022, 86.6326375220006, None, None, 85.4893161239979, None, 96.9262951580148, None, 97.0994876420056, None, 99.5335950529953, None, None]"
Nc1ccc2c(c1)NCC2,"[105.193726233008, None, None, None, None, None, None, None, None, None, None, 91.0390057200045, None, 112.592057342985, 110.672507312016, 112.969190251996, 85.2282723800149, None, None, 83.6971504199927, None]"
CC(C)c1nc(CN)co1,"[77.026102241035, None, 109.217941450014, None, None, None, None, None, None, None, None, None, None, 83.3206450200158, None, None, None, None, None, None, None, 119.393627394005]"
CC(C)(C)NC(=O)C1CC1,"[83.9092484620279, None, None, None, 97.848105879006, None, None, None, None, None, 101.673400743015, None, None, None, None, None, None, None, None, 107.341062031009, 107.191714889029, None, None, None, None]"
O=C(O)CCC(=O)CO,"[None, 114.30578442201, 96.6752915580065, 81.5736599639678, 88.9261829170241, None, 85.1266159219862, 94.1401551979865, 114.12819937503, 95.1548372509929, None, 91.9965844540124, None, 79.1483376789916, None, 112.204256781001]"
CC(C)C(=O)NCC(=O)O,"[82.1032775598791, None, 86.8089675508407, None, 96.8246386998791, 91.377233070864, 85.9580653469202, None, 110.466056850895, None, None, None, 89.0353694829268, None, None, None, 108.131723370939, 81.0697702369202, None, None]"
Cc1nccc(N)c1N,"[99.1903476300415, None, None, None, None, 107.857501938025, None, 106.610641555034, None, 91.2398086000326, None, None, 106.202760704993, 112.749562102015, 87.337957638039, None, 84.3736051220326, None]"
CCN(CC)CO,"[82.021701389978, None, None, None, 79.2543866999736, 91.5209326320006, 99.2154479900138, None, None, 91.6238441080261, None, None, None, None, None, None, 91.86418005499, None, 102.378093350019]"
OCOO,"[100.911604817012, 74.5505792360072, None, 102.980501989996, 95.1686424489938, None, 86.7104486380181]"
O=C1CC(O)C1,"[None, None, None, 97.251972329013, None, None, None, None, 95.1178142200151, 102.235648807022, None, None]"
C[C@H](N)[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, None, 99.3045542680028, None, None, None, 99.5003370760079, None, None, 97.6165550580199, None, 97.0574445390047, None, 99.0177826550135, None, 90.5765315869951, None, 93.3061957369876]"
CNCCCNC(C)C,"[81.4745135420041, 82.6636430969981, 80.5414076590058, 79.7419611930267, 82.6699181869823, 81.463218379997, 81.6564911519727, None, 91.4255512640273, None, None, 91.8139793350097, 89.9596902400186, None, 97.8537534600274, None, 89.3629291810272, None, 92.7910108480042, 89.6390331410078, None, None, None, None, None, None]"
CCOc1ocnc1CC,"[90.1736708089778, 48.5459787669945, 108.742289627967, None, None, None, None, 108.363901700994, None, None, None, None, None, 95.9649513699808, None, 116.055907023014, None, None, 100.678798977993, None, None]"
O=C(C(=O)C1CC1)C1CC1,"[None, 75.1925209429916, None, 95.515027417011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)C(=O)c1ccc[nH]1,"[None, None, 83.8207696930016, None, 116.827115583993, None, None, None, None, None, 123.215784713022, None, 118.446088804008, 118.099076326992, 117.588284000998, 106.997187099021]"
CC(=O)C(=O)C1CC1,"[85.461705728032, None, 74.686121179986, None, None, None, None, None, 93.5164112520276, None, None, None, None, None, None, None]"
CC(=O)C(=O)C1CCC1,"[83.0476786050273, None, 73.8509067009902, None, None, None, None, None, None, 93.4298150100322, None, None, 85.8476237630207, None, None, 98.7322660600209, None, None, None]"
CC(=O)[C@@H]1COCCO1,"[None, None, None, None, None, None, None, None, None, 94.1345076170365, None, None, None, 95.4980846740181, None, 95.7798362150201, None, 96.1456739620239, None]"
CC(=O)N[C@H](C)C(N)=O,"[92.8437216039781, None, 98.7335210780178, None, None, None, 105.006101042018, None, 97.386259254995, None, None, 108.640633170009, None, 101.189591304023, None, None, 116.407939572017, None]"
OC[C@@H]1C=CC1,"[94.6415348890048, None, None, None, None, None, 103.647544057024, 94.3547632760154, None, None, 110.333652452015, 110.038723222011, 90.5024855250036, None]"
CCC[C@@H]1COC1=O,"[89.440112787975, 88.0131573219751, None, None, None, None, None, None, 99.6220738220216, None, None, 97.5199186720142, None, 98.0194158360015, None, None, 100.05066246901, None]"
CC(C)CCOC[C@@H]1CO1,"[86.9319593149939, None, 86.4550524750209, 85.7127093280046, 84.8084688590047, 82.6146973950147, None, None, None, None, None, None, None, 94.089954478042, None, None, None, 98.1116596590183, None, 93.1330032530325, None, 93.7398044560342, None, None, 103.535219946022, None]"
C[C@H](O)COC[C@@H]1CO1,"[None, None, None, 88.2516107419794, 82.7759672079999, None, None, None, None, None, None, None, None, 107.120178862996, 96.0553126660023, None, 94.2945224119892, None, None, 103.643779002998, None]"
CC(C)C[C@@H]1CCCO1,"[87.234418653015, None, 86.5429037350131, None, None, None, None, None, None, None, None, None, 94.3804911450218, None, None, None, 97.5876896440215, None, None, 96.8302862810432, None, 96.1688917950366, None, 91.9269309550456, None]"
NNC(=O)N1CCCC1,"[75.7190009940178, 78.9337296009984, None, 92.9027074499719, None, None, None, None, None, 82.546298914009, None, 76.8924428240157, 90.00549839701, None, 97.4797580960086, None, None, None, None, None]"
O=NN1CCCN(N=O)C1,"[None, 44.6585605119644, None, None, None, None, None, None, None, None, 89.5279640479672, None, 97.0925850429874, None, None, None, 83.3821409020032, None]"
CC1=CCOCO1,"[104.916367254995, None, None, None, None, None, None, 89.8887817230193, None, None, 113.720946034024, 80.6229838290138, None, 94.8831258540012, None]"
NOCCCCC(=O)O,"[57.6021886550297, 56.9018886110143, None, 88.8759821970438, 85.1617564260045, 95.266533853032, None, 111.02014729803, 82.2971778410316, None, 93.010011489022, None, 97.4923082760482, None, 97.2312645320296, None, 91.722363021027, None, 111.277425988022]"
Cc1nccnc1C(C)C,"[99.458293973007, None, None, None, None, None, None, 76.1984178700202, None, None, 90.8589106369955, None, None, 106.76940133199, 106.646409568015, 88.5390098640029, None, None, None, None, None, None]"
CCCC1=NCCN=C1C,"[88.832056567012, 77.3919399879674, 92.898314886983, None, None, None, None, None, 95.2872416499797, None, 100.272173146021, None, None, 96.2467029110185, None, 86.0509366790068, None, 78.299318001995, None, 78.6582531500162, None, 90.2169689300111, None, None]"
CCC1=NCCN=C1C,"[78.9544373979818, 92.4872964919863, None, None, None, None, None, 94.3171127360035, None, 99.5643429940246, None, None, 85.2860032080119, None, 78.0740422710287, None, 78.4806681030365, None, 90.4372245890257, None, None]"
CC1=NCCN=C1C(C)C,"[92.6611164849754, None, None, None, None, None, 89.5995000740006, 74.5512067449699, None, None, 89.9778880010084, None, None, 77.5224618600302, None, 77.2005497430226, None, 85.5288491910051, None, None, None, None, None, None]"
CC1=NCCN=C1C,"[94.836062679013, None, None, None, None, None, None, None, 90.4729926020068, None, None, 78.2660600250076, None, None, None, None, None, None]"
CC1=CO[C@H](C)CC1,"[103.870309752032, None, None, None, None, None, None, None, 86.7148412010427, None, None, 109.486515302014, None, 101.574881830014, None, None, 98.6833203580375, None, 83.9105034800247, None]"
CC1=COCCC1,"[103.763633222016, None, None, None, None, None, None, 86.7286463990079, None, None, 109.705515942996, 94.0780318070007, None, 98.4850275140031, None, 83.9851770510145, None]"
CC[C@@H]1CC=COC1,"[89.2418199440119, None, None, None, None, None, None, None, 99.7996588690012, None, None, 97.6360078370065, None, None, 83.5220754090066, None, 111.669619112995, 109.629587354009, 94.3509982219893, None]"
CCC[C@H](O)CCN,"[88.8853948320201, 88.7642855950048, None, None, None, 85.5928551090219, 89.3372013120208, 99.9490060110166, None, None, 97.011008873015, None, None, None, None, 105.991917681026, 99.5279474720095, None, 91.0735187150244, None, 99.3760902940362, None]"
CC(CN)(CN)CN,"[83.3413528169992, 79.1765755839917, 86.0735270030211, None, None, None, None, 100.22008989901, None, None, 92.0781606239848, None, 98.2365339499884, None, None, None, None, None, None, None, None, None]"
C=c1[nH]c(=O)c(=C)[nH]c1=O,"[None, None, None, None, None, None, None, None, None, None, 113.225213924027, None, 99.0309603440159, None, None, None]"
CNc1c(C)ncnc1N,"[66.7104817900405, 101.203396502131, None, 98.0576938850119, None, None, None, None, None, None, 93.0733898980403, None, None, 85.774205209992, 94.1539603959874, None, None, 106.542870583026, 91.5303452670124, None]"
C=CC[C@H](CC)CO,"[None, 97.6661282690374, None, None, 88.2949088630128, None, 94.4250442840163, 109.408704186032, None, 104.853616355047, 81.7612851550292, None, None, 95.8237618450162, None, 99.2254881340241, None, None, 92.3178690620217, None, 101.992802824029]"
CC(C=O)C=O,"[78.6024048489789, 69.9114051990203, None, None, None, 100.865169151022, None, None, 81.6464510080337, None, None]"
CCC1(CC)CNC1=O,"[None, 86.1161976149847, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.2180868430272, None, 108.649418296023]"
NC1=NCCCC1,"[102.177290469991, None, None, None, None, None, None, 102.757108785989, None, 84.275086208996, None, 97.5274487799952, None, 97.1804363030152, None, 90.1761808450071, None]"
CNCC(C)(C)C#N,"[81.5146741180454, 84.4244333509756, 70.2540251130113, 79.6710526759917, None, None, None, 91.4393564620282, None, None, 91.9162633020012, 91.5378753750291, None, None, None, None, None, None, None]"
N#CCCCN,"[None, None, 84.7024198379515, 84.495969377009, 88.5427749179934, 92.1158111639968, None, 99.6057585879914, None, 91.1017566199888, None, 99.3277721009799, None]"
c1coc(-c2ncon2)c1,"[None, None, None, 131.198326702021, None, None, None, None, None, None, None, 118.816319114, 118.228343181022, 117.645387319996, 119.360996926016]"
N=C(N)[C@H](N)C(N)=O,"[None, 107.951628288037, None, None, None, 109.495927937026, None, 97.5644718110444, 104.458913194044, None, None, 103.646916548026, None, 113.569088856015, None]"
CC[C@@H]1CO[C@H](CO)C1,"[89.8109706070017, None, None, None, None, None, 98.4266691770078, None, None, 100.498076386021, None, None, 97.7979051590258, None, None, 93.1016278030047, None, None, 93.2810953770153, None, 105.215061539026, 97.0009687290047, None]"
CC(C)[C@@H]1CO[C@H](CO)C1,"[88.5477949900163, None, None, None, None, None, None, 98.4203940869879, None, None, None, None, None, 96.3565169859909, None, None, None, None, 92.951653151991, None, None, 93.4291875009981, None, 105.051281690011, 97.1471783259922, None]"
CC1=CCCCO1,"[104.175906634974, None, None, None, None, None, None, 89.7563773240326, None, None, 111.623183447041, 83.0596012760328, None, 98.626217039039, None, 94.3980613969775, None]"
CC(C)c1coc(C=O)c1,"[78.9387496730214, None, 107.69999717903, None, None, None, 105.907203966062, None, None, None, None, None, None, 86.3320607110461, None, None, None, 117.714413310036, None, 118.656304319048]"
NC(=O)CCNC=O,"[102.117049606036, None, 89.0278393749815, None, None, 99.12822423902, None, 111.409202878046, None, 93.905466832044, None, 91.5071274340354, None, 110.842562251014, 95.2859866320542]"
C#Cc1ccc(C)cc1C,"[None, 140.060636309011, None, None, None, 102.984894553021, None, None, 104.879344224017, None, None, None, 111.479483886011, 88.8082112250009, None, None, 111.039600077016, 89.6471907580229, None, None]"
C=C1C[C@@H]2C[C@H](C1)C2(C)C,"[None, None, None, None, None, None, None, 89.9760054740131, None, None, None, 110.102729140027, None, 84.3328170370286, None, None, 100.962433046026, None, None, 84.3215218750214, None, None, None, None, None, None, None]"
COCCOCC(=O)O,"[88.5540700800362, None, 84.8649446690048, 87.4553018209924, 79.2073235250211, 89.6716636089968, None, 111.830888926016, None, None, None, 92.7313974930477, None, 92.2632757790525, None, 85.8156208040658, None, None]"
C/N=N/Nc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 81.009529373001, None, None, None, 111.942585528019, None, None, None, None]"
O=C(O)Cn1cccn1,"[None, 112.315953383004, 86.3333157290072, 92.4791388750069, None, None, None, None, None, None, 84.4376110400493, None, 118.892247703023, 119.893124558028, 116.489515742025]"
CCNC1CC1,"[82.6906259840192, 79.1740655479624, 92.6322510710126, None, None, None, 100.296645997013, None, None, 90.5984944020109, None, 90.7999247910196, 97.8656761310152, None, None, None, None]"
Cn1nccc1C(=O)O,"[101.909344127025, None, None, None, None, 115.069462874972, None, 111.667109077001, None, 93.4348350820195, None, None, 116.257337412005, 119.502813960015, 114.001442556993]"
CN1C[C@@H]2CCNC[C@@H]2C1,"[77.5506997650303, None, None, None, None, None, None, None, None, None, None, 89.2970407360152, None, None, 88.0344926280282, None, None, 98.0332210340024, None, 89.812853133997, None, 94.6415348890048, 89.9201571730114, None, None, 88.7674231399969, None]"
CN(C)C(C)(C)C=O,"[78.9174143670039, None, 63.7241664589826, 63.9475596629893, None, 77.779113040953, None, 91.1808227540032, None, None, None, None, None, None, None, None, None, None, None, 87.4898148160123]"
O=C(O)c1ncc[nH]1,"[None, 115.658693825982, 114.922625769022, None, None, None, None, None, 115.365019614011, 118.068328386034, 119.744404925011, 104.863656499021]"
CN1CC(C)(C)C1,"[81.0829479260296, None, None, 90.9423693340345, None, None, None, 91.5874485860466, None, None, 94.5743914260316, None, None, None, None, None, None, None, None, None]"
CNCC(C)(C)CO,"[82.9880652500351, 85.8651940150477, 82.4565651270216, 88.8941799580335, None, 87.8437298920105, 98.7680340730376, 93.0438969750434, None, None, 93.0972352400158, 91.4167661380495, None, None, None, None, None, None, None, 92.2783359950501, None, 105.525678494026]"
C[C@@H]1CC(=O)NC1(C)C,"[None, None, None, None, None, None, 81.970245652001, None, None, 98.8401976079981, None, None, None, 94.3641759110273, None, 108.643143206003, None, None, None, None, None, None]"
Cc1nc(=O)cc(NO)[nH]1,"[98.9456191199816, None, None, None, None, None, 88.195134932015, 50.2967288769973, None, None, 94.5762739530269, None, None, 115.920365079035, 74.5173212590198, 69.6767168330064, None]"
NC(=O)CC(O)CC(N)=O,"[None, None, None, None, 96.9702207880109, None, None, None, None, None, None, None, None, 88.9456356960107, 108.517641406034, None, None, None, None]"
CC1(C)NCCCN1,"[80.4654790699835, None, None, None, None, None, None, None, 101.871066078015, None, None, None, None, None, 94.9452492450227, 89.4652131480186, None, 98.7523463480059, None, None, None, None]"
N#Cc1ccnnc1C#N,"[None, None, None, None, None, None, None, None, None, None, 113.956261909036, 109.732498830035]"
CN1Cc2cccnc2C1,"[78.1876213999917, None, None, None, None, None, None, None, None, None, None, 90.4315770080043, None, None, 77.5714075620137, None, 110.376950573013, 112.389371935997, 106.791991656004, 77.9855635020024, None]"
C=CCCCC(C)(C)C,"[None, 99.3290271190124, 73.17507950802, 87.7452109790095, 83.8395949630254, 85.8909218839827, None, None, 109.563698909033, None, 105.847590611034, 84.0259651360185, None, 96.1419089080334, None, 97.1063902410238, None, 100.106510770047, None, None, None, None, None, None, None, None]"
NC(=O)c1ncc[nH]1,"[109.923261566017, None, 111.667736586, None, None, None, None, None, None, None, 116.118657923034, 119.473321037018, 104.435695361032]"
CC(C)Oc1ccccn1,"[None, None, 79.6992905810274, 105.789232274003, None, None, None, None, None, None, None, None, None, 96.4945689660347, None, None, None, 113.673882859036, 110.489274684015, 113.460529799039, 106.244176299031]"
CCOC1=NNC(=O)C1,"[90.9185239919877, 60.814407225981, 108.252832608025, None, None, None, None, None, None, 101.550408979004, None, None, 96.6043830410072, None, 94.5122680350101, 81.3339515260023, None]"
CC(C)OC1=NNC(=O)C1,"[89.0385070279902, None, 61.0955312580203, 109.024668678038, None, None, None, None, None, None, None, None, None, 97.0888199890325, None, None, None, 93.8515010580376, 81.087967998017, None]"
CCCOC1=NNC(=O)C1,"[90.4686000389822, 89.0065040689996, 60.8759031080041, 109.047886511015, None, None, None, None, None, None, 100.692604176065, None, None, 97.9572924450157, None, 96.8346788440321, None, 94.4664598780188, 81.3226563639952, None]"
NNC1=CC(=O)N=N1,"[60.2295688379951, 102.873197951017, None, None, None, None, None, None, 82.0009935929947, None, 72.8751302059926, 123.512596470021]"
C=CC[C@H](C)C(C)C,"[None, None, None, None, None, 86.7945348440199, None, 109.354738412025, None, 105.311697925032, 83.8364574180333, None, None, 99.6829421950462, None, None, 94.6998932260358, None, None, None, None, None, None]"
CN1CCOC1=O,"[93.3206284439868, None, None, None, None, None, None, 93.6212052550483, None, None, None, None, None, None]"
CC(=O)C1=CCCC1,"[None, None, 100.432187941009, None, None, None, None, None, 95.2659063439265, None, None, 111.554784966035, 78.7561445540187, None, 95.1906052640453, None, 86.0503091700083, None]"
CC[C@@H]1COC(=O)N1,"[90.5495486999918, None, None, None, None, None, None, None, 100.021169546013, None, None, 98.4298067220355, None, None, 95.1648773950389, None, 105.974347429035]"
Cc1cc(C)[nH]c(=O)c1,"[102.580778756971, None, None, 105.623569897993, None, None, None, None, None, 90.6436750500039, None, None, 114.911958116013, 88.4455110229892, None, None, None, 114.615146359013]"
CN(C)C(C(=O)O)C(=O)O,"[None, None, 74.6089375730382, 78.8383482329895, None, None, None, None, None, 94.0937195319968, None, None, None, None, None, 82.5676342199908, None, None]"
N=Cc1ccccc1,"[None, 108.091562795004, None, None, None, None, None, None, 90.5043680520346, 95.9618138250244, 112.155938588016, 111.336411834016, None, None, None]"
Cc1n[nH]cnc1=O,"[105.308560380039, None, None, None, None, None, None, None, 89.9835355820298, None, None, 99.5041021300341, 102.666119981041]"
CCCc1n[nH]cnc1=O,"[89.7808501750064, 76.9727639759913, 103.44109359601, None, None, None, None, None, None, None, 100.300411051021, None, None, 96.8302862810432, None, 85.6656461530521, None, 98.9569142820245, 102.518655366021]"
CCc1n[nH]cnc1=O,"[78.6206026099686, 103.115416424976, None, None, None, None, None, None, None, 100.598477826018, None, None, 84.8580420699866, None, 99.1476770178995, 102.575758685019]"
CCCCN(N)C=O,"[89.0234468119925, 89.5323566109561, None, 68.4800571699958, None, 81.8378412530142, None, 98.8169797749854, None, None, 96.1601066689874, None, 97.6473029990136, None, 93.4141272850004, None, 83.1154495769988, None, 94.0974845859873]"
C=C(C(=C)C(C)C)C(C)C,"[None, 105.165488327973, None, None, 75.781751894002, None, None, None, None, 109.078634452009, None, None, None, 83.8584202330135, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C[C@H](C)C=O,"[101.791372435002, None, 100.029954671991, None, None, None, None, 86.6922508769927, None, None, 106.451254269008, 106.782579020992, 83.5390181519995, None, None, 100.706409373995, None, None, 88.0828108210132]"
CN(C)NCC#N,"[65.1624170870253, None, 63.1907838090094, 56.2210413460212, None, None, 93.884759035025, None, None, None, None, None, 79.2888996950291, 80.3255445630157, None]"
N#CCNN1CCOCC1,"[None, None, 57.4007582659319, 64.3422628239915, None, None, None, None, None, None, 80.523209898016, None, 80.3788828280237, 93.8709538370242, None, 95.9429885550006, None, None, None, None, None]"
N#CCNN1CCCCC1,"[None, None, 56.5253832110375, None, None, None, None, None, None, None, 80.2025527990409, None, 79.9791595950342, 90.7810995210136, None, 99.0786510280381, None, 96.5504172670364, None, None, None, None, None]"
C#C[C@]1(C)CCOCO1,"[None, None, None, None, None, None, None, None, None, 131.365871605026, 104.066720069, None, None, 100.742177387011, None, 100.066350194006, None, 95.2627687990058, None]"
CC(=O)Nc1ccncn1,"[89.7902628099827, None, 95.5984861140143, 114.252446157002, None, None, None, None, None, None, 97.0505419400222, None, None, 111.493916593011, 116.951989874999, 106.214683375999, 106.986519446012]"
CCC(=O)C1(O)CCCC1,"[83.5760411830487, 84.9132628619899, None, 80.6330239729885, 86.138787938999, None, None, None, None, None, 100.299783542023, None, None, 88.4950842340068, None, 103.962553575014, None, None, None, None, None, None, None, None]"
CC(=O)c1c[nH]c(C=O)c1,"[86.2442094509825, None, 105.343700883986, None, None, None, 109.716183596005, None, None, None, 95.4353337740338, None, None, 117.425131661017, 103.350732300024, None, 117.443956931041]"
CC(=O)c1c[nH]c(C#N)c1,"[None, None, 104.994178371013, None, None, None, None, None, None, None, 94.7538590000422, None, None, 118.166847299035, 100.643658474011, 118.153042101034]"
C#CCOC[C@H](O)COC,"[None, 118.203242820979, 73.8697319709783, 87.1114268889688, None, None, None, 86.8892887029946, 86.4826628709869, None, 81.9169073870286, None, 95.9793840770157, None, None, 106.376580698018, 95.5244400520229, None, 95.6329991089985, None, None]"
C#C[C@H](/C=C/C)OC(C)=O,"[None, None, None, None, 102.65168727397, None, 101.752466876958, 94.5812940250142, None, 131.615620187002, None, 108.899794386997, 106.679040036004, 87.368705578997, None, None, 97.3580213500306, None, None]"
C#C[C@H](C)OC(C)=O,"[None, None, None, None, 101.557939086985, 95.0864387699873, None, 131.843405953998, None, 103.043252890016, None, None, 97.3065656120178, None, None]"
C#CCC(C)(C)OC(C)=O,"[None, 126.554132593011, 76.7248979209037, 89.1721664449738, None, 93.5459041749888, None, 94.00147570898, None, 131.578597156024, 90.210693840027, None, None, None, None, None, None, None, 97.4239097950069, None, None]"
C=Cc1ccc(C#N)cn1,"[None, 112.716304125063, None, None, None, None, None, None, None, None, 109.675395511036, None, None, 112.709401526045, 112.401294607038, 106.876077862041]"
C[C@H](O)C1(O)CCCC1,"[None, None, None, 97.528703797992, None, None, None, None, None, 100.374457113012, None, None, None, 103.802538780025, 102.376838332022, None, None, None, None, None, None, None, None]"
NC[C@@H]1C[C@@H]1CO,"[89.1614987920007, None, None, None, None, 97.6636182330081, None, 99.9722238440293, None, 90.464207476029, None, None, 107.192342398027, None, None, 90.6311248699999, None, 107.645403896025]"
CCCCC(=O)OCCO,"[89.6045201460236, 88.2340404900238, 85.4353503500272, 94.5662338089809, None, 101.764389548035, 96.5303369790515, 87.7608987040412, 97.5243112350388, 99.8216216840528, None, None, 97.3504912420496, None, 98.250966657059, None, 92.1616193210594, None, 97.7834724520622, None, 95.0149027440609, None, 105.571486651053]"
CC(=O)NCCOC(C)=O,"[89.0209367759632, None, 100.000461748994, 99.5047296389611, 83.8954432639914, 96.0578227019603, 100.727744680012, 95.6518243789866, None, 97.3034280670257, None, None, 109.282574877029, 89.3874020320367, None, 98.5791538640151, None, 97.3147232289972, None, None]"
CC(=O)OCC(C)(C)C=O,"[95.4554140619831, None, 99.7601258020297, 92.8079535909614, 72.4810545540245, 76.8058465819847, None, 80.102151359009, None, 97.2777001980194, None, None, 97.0693672100103, None, None, None, None, None, None, None, 87.766546285027]"
C1CCC(=C2CCCC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 96.8258937180186, None, None, None, 82.5400238240249, None, None, None, None, None, None, None, None, None, None, None]"
C1=C2CCC[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, 107.972336084984, 83.7799816079975, None, 95.8883952719957, None, 96.3659296210028, None, None, 98.4887925679936, None, 96.6621138690041, None, 82.1321429739846, None]"
CC1(C)O[C@@]2(C)CC[C@@H]1O2,"[86.7229988179508, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.598976517996, None, None, 99.6672544700145, None, 98.5063628199849, None, None]"
N#CC1(N)CCCC1,"[None, None, 76.2448535360099, None, None, None, None, None, 101.331408338022, None, None, None, None, None, None, None, None, None]"
CCCCC#C/C=C/CO,"[89.5480443359522, None, None, 120.782932319993, None, 137.322187032969, None, 99.1420294369851, 76.362197718999, None, None, None, 97.2670325450106, None, 98.6864579029939, None, 84.1439368280061, None, None, 107.712547358998, None, None, 103.599853373002]"
CCc1c[nH]cc1CC,"[77.9573255970024, 106.31696734299, None, None, None, None, None, None, None, 99.2951416330266, None, None, 86.3891640300089, None, 117.721315909018, 93.4473852620235, None, None, None, None, None, None]"
N#C[C@@H]1CC[C@@H]1C(N)=O,"[None, None, None, None, None, None, 103.827639140033, None, None, None, 101.113662715037, None, 100.96494308202, None, None, 112.944089892023, None]"
CC(C)NCCOCCO,"[81.780110425053, None, 83.8822655750247, 84.9151453890564, 79.3497680680538, 87.746465997042, 88.4480210589829, 85.3456165630397, 97.4822681320379, None, None, None, 89.7130792030349, None, None, None, 94.6465549610635, 89.574399714064, None, 95.7478332560652, None, 95.7013975900398, None, 93.9882980200489, None, 105.475477774046]"
Cc1cccc2ccnn12,"[111.097330904978, None, None, None, None, None, None, None, None, None, None, 88.1374041040181, None, None, 113.729103651003, 111.584277889032, 113.107869741002, 119.651533593032, 115.06067774903]"
CCCC#CC(=O)OCC,"[91.6847124809794, 77.5488172379637, 127.125793291995, None, 122.486619254972, None, 96.722354732959, 94.1527053779549, 90.0375013560005, None, None, None, 98.5327181979897, None, 86.9608247289924, None, 95.9015729609981, None, 101.551036488002, None, None]"
O=C1CCC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 111.375317391989, None, None, 88.7749532480135, None, 96.6533287430263, None, 97.8374382259973, None, None, 112.314070856009, 91.2862442660224, None]"
C[C@@H]1N=C1c1ccccc1,"[None, None, None, 106.918120964971, None, None, None, None, None, None, None, 95.5263225789824, None, None, None, 112.369291648012, 111.514624389994, 111.200869890001, None, None]"
C[C@@H]1C[C@@H]1CC(=O)O,"[None, None, None, None, 91.9288134820052, None, 111.975215995973, None, 97.0837999170095, None, None, None, 108.102230448013, None, None, 89.0874527300093, None, None]"
Cn1nc(N)c(C(N)=O)n1,"[81.9639705619811, None, None, 118.212027946992, None, 114.26499633697, 107.590810612985, None, None, None, None, None, None, 101.020791382986, None, 115.216927489992, None]"
Cn1nc2cncnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 93.5873197690269, None, None, 104.859263935997, 107.58077046901]"
C1=CC2C=CC(C=C2)C1,"[None, None, None, None, None, None, None, None, None, None, 105.988780136034, 107.138376624021, 101.299405379031, None, None, 99.7394180050107, None, None, 83.3771208300159, None]"
CC(C)NCCC(=O)O,"[82.0279764800335, None, 82.8042051129643, 82.8826437380159, 77.0668903260033, 94.8630455660163, None, 111.940703001024, None, None, None, 89.9377274250384, None, None, None, 93.3513763850162, 89.8141081520295, None, 92.8462316400431, None, 112.435807602058]"
CC(C)N[C@H](C)CC(=O)O,"[81.2228824329617, None, 82.0147987909955, None, None, None, 94.5762739529912, None, 111.418615512987, None, None, None, 88.6331362140149, None, None, None, 93.3871443979972, None, 99.9797539520103, None, None, 91.9965844540124, None, None]"
CC(C)NC[C@H](C)C(=O)O,"[81.8955720809755, None, 81.594995270021, 83.4655995990065, None, None, None, None, 111.077878125991, None, None, None, 89.9421199880273, None, None, None, 92.1729144830309, 90.0349913200425, None, None, 100.73088222504, None, None, 111.33892187001]"
CN(N=O)c1ccncc1,"[70.0243568190205, 40.1718711620206, None, 83.3877884830247, None, None, None, None, None, None, 91.4594367500131, None, None, None, None, None, None]"
CN(N=O)c1ccccn1,"[73.7097171760256, 40.4015394560114, None, 83.8245347470277, None, None, None, None, None, None, 91.0848138770672, None, None, None, None, None, None]"
CN(N=O)c1ccncn1,"[75.0732942330429, 42.5193823309078, None, 84.3001865690039, None, None, None, None, None, None, 92.0373725390164, None, None, None, 106.539733038034, 107.179164709061]"
CCOC(=O)c1ncon1,"[None, 96.7851056330503, None, None, 105.848845628995, None, None, None, None, None, 101.656458000022, None, None, 95.9749915140268, None, 118.190692641153]"
CC(=O)OC1(O)CC1,"[98.121699802993, None, None, 103.472469046002, None, None, None, None, 97.1258430200461, None, None, 93.618695219019, None, None, None, None]"
c1nncn1-n1cnnc1,"[None, None, None, None, 64.1395774170038, None, None, None, None, None, None, 119.067322714009, None, None, None]"
CCCCn1cnnc1,"[90.1071548550387, 89.2474675249977, 85.0406471889893, 91.5937236759951, None, None, None, None, None, 98.8941633820045, None, None, 97.7520970020344, None, 98.1078946050278, None, 93.5120186890386, None, 117.363008270031, None]"
CCC[C@]1(C)COC1=O,"[88.9525382950289, 87.7232481639936, None, None, None, None, None, None, None, 100.235150115007, None, None, 96.8666818030227, None, 98.3664283130172, None, 99.9333182860205, None, None, 100.261505493012, None]"
N#CCC[C@@H]1CCCO1,"[None, None, 85.0594724590131, None, None, None, None, None, None, 92.2789635040129, None, 100.576515011002, None, None, 96.7938907590281, None, 96.4512708450014, None, 92.4728637850227, None]"
CC1=CCCCC[C@@H]1O,"[96.9187650499982, None, None, None, None, None, None, None, None, 88.1832122610094, None, None, 104.370434425018, 82.4791554510359, None, 94.8398277330035, None, 96.5290819610189, None, 96.9865360220054, None, None, 102.811074560031]"
C[C@]12CCCCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, 96.8773494560314, None, None, 99.194112684032, None, 95.8168592460336, None, 92.4647061680433, None, 92.3900325970178, None, 96.6238358200294, None, 97.3247633730432, None, None]"
C[C@]12CCCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 96.4751161870125, None, None, 98.3513680970195, None, 95.4754943500394, None, 95.0243153790371, None, 95.086438770023, None, 97.272680126032, None, None]"
CC(C)Cn1ccnc1,"[88.1537193380482, None, 82.2745875170173, 84.6490815730148, None, None, None, None, None, None, None, None, 95.7390481300161, None, None, None, 93.468720568041, None, 118.666971972021, 115.368784668037, 114.979101579022]"
CC(C)CCn1ccnc1,"[87.9585640389702, None, 87.0204380840202, 83.7097005999966, 83.5045051570153, None, None, None, None, None, None, None, None, 95.489927057003, None, None, None, 97.5387439420024, None, 92.1189487089888, None, 118.084643619993, 115.369412176999, 115.081385546013]"
CCCCOC(=O)NCC,"[88.9556758399496, 88.5258321750005, 88.1104212170148, 93.3024306829614, 101.877341167999, None, 103.474351573033, 97.708798881001, None, 100.298528524026, None, None, 96.7989108309798, None, 98.3105800120512, None, 95.9379684830132, None, None, 92.0260773770093, None, 101.089817373061, None, None]"
CCCN1CCO[C@@H]1C,"[89.082432658022, None, 76.9024829679904, None, None, None, None, None, None, 100.195617048, None, None, 96.8955472170211, None, None, None, 91.0126503419997, None, 93.491938401018, None, None, 101.551663997001, None, None]"
CC[C@@H]1NCCO1,"[90.9467618970234, None, None, None, None, None, None, 99.2336457510392, None, None, 100.745314932039, None, None, 92.0323524670291, 93.4040871410258, None, 92.6968844980278, None]"
C[C@@H]1NCCO1,"[None, None, None, None, None, None, 101.957034811012, None, None, None, 92.2933962110121, 93.3407087320075, None, 92.8361914959258, None]"
C=CCNC=O,"[None, 92.9767535120346, None, 100.70829190099, None, 109.537971040027, None, 107.464681304018, 78.5622442730446, None, 108.924894747041, 93.6645033760104]"
CC[C@H](CN)N(CC)CC,"[88.0834383300116, None, None, 87.5418980630234, None, 74.8204081060037, 79.8950733889968, None, None, 98.8784756570441, None, None, 97.2488347840209, None, None, 89.209189476023, None, 98.8715730580259, None, 89.6289929970332, None, 99.3836204020172, None, None, None, None, None, None, None]"
C[C@@H]1OCCN1C,"[None, None, None, None, None, 77.2156099590202, None, 101.710423774028, None, None, None, 93.6914862630492, None, 90.9837849280369, None, 92.343596931028, None, None]"
C[C@@H]1CCO[C@@H]1C,"[None, None, None, None, None, None, None, 99.7118076090804, None, None, None, 96.2561155460661, None, 91.9765041660631, None, None, 100.522549237067, None, None]"
CC(C)(N)C(N)=O,"[74.3924469679784, None, 82.8205203469944, 81.2887708779737, 101.876086150002, None, None, None, None, None, None, None, 99.3346746999981, None, 114.282566588997, None]"
CC(C)NC(C)(C)C#N,"[82.5142959550185, None, 83.9494090380335, 72.7019377220375, 70.8576887709854, None, None, None, None, None, None, 92.6968844980278, None, None, None, 94.9540343710362, None, None, None, None, None, None]"
CC1(C)NC(=O)C(C)(C)N1,"[81.2134697979498, None, None, None, None, None, 73.1543717109653, None, None, None, None, None, None, None, None, None, 108.399042205013, None, None, None, None, None, None, 92.2431954909962]"
CC(C)NC(C)(C)CN,"[79.6296370820249, None, 79.7990645120252, 81.8924345360191, 79.6867404010234, None, 72.0443082900214, 88.2321579630285, None, None, None, 91.2065506230095, None, None, None, 93.1474359600317, None, None, None, None, None, None, 91.126229471034, None, 97.8499884060369, None]"
C=CCC[C@H](N)C(=O)O,"[None, 98.4574171180371, 74.8680987900259, None, None, None, None, None, 109.796504748016, None, 105.035593965015, 83.0018704480359, None, 96.6075205860349, None, None, 99.7871086890329, None, None]"
C=CC(=O)NCCC(N)=O,"[None, 101.138763075009, None, None, None, None, None, 102.339187792046, None, 110.883350336018, None, 109.119422537013, 109.569346489983, 90.7980422640065, None, 93.9669627140315, None, 111.695974491036, None]"
CC(=O)CC[C@@H]1OC1(C)C,"[85.9417501129971, None, 84.5053820119852, 81.2981835130213, None, None, None, 93.6463056150206, None, None, 95.0971064230317, None, None, 90.9128764110019, None, 97.3442161520298, None, None, None, None, None, None, None, None]"
CCCNCCC(=O)O,"[89.3604191449978, 81.004509300978, 83.7636663739317, 83.4034762080207, 77.8726118820023, 94.8191199359845, None, 111.941330509987, 100.196872065997, None, None, 97.1980065550422, None, 90.7886296290303, None, 92.4910615460124, 90.6530876849801, None, 92.8242688250272, None, 112.406942188024]"
C/N=C/c1ccncc1,"[78.210211724006, None, 103.91360787303, None, None, None, None, None, None, 83.2754643720229, None, None, 96.544769686015, 112.486635831037, 106.109261864015, None, None]"
C/N=C(\C)c1ccccn1,"[74.8768839160394, None, 90.6737954820348, 97.5042309470181, None, None, None, None, None, None, 81.8309386540316, None, None, 91.0584584990267, None, None, 112.959150108021, 110.265253971009, 112.464673016021, 105.999447789007]"
C/N=C(\C)c1ccncc1,"[74.8022103450139, None, 86.8271653120445, 98.8182347930179, None, None, None, None, None, None, 82.2770975530466, None, None, 91.3891557420122, None, None, 110.547633021046, 105.996937753014, None, None]"
C/N=C(\C)c1cccnc1,"[74.6967888330304, None, None, 100.838186264019, None, None, None, None, None, None, 82.4866855590168, None, None, 92.1860921720333, None, None, 109.542363603015, 111.931290366012, 106.11741948103, 103.841444338034]"
CC(=O)N[C@@H]1C=CC(=O)O1,"[89.4915685260591, None, 96.8315412990044, None, None, None, None, None, None, None, 97.4144971600307, None, None, 108.884106662037, None, 114.688564912078, 117.360498234038]"
CCC/C=C(\C)CCC,"[89.5706346600021, 72.115216806985, 98.8464726980179, None, 96.9953211480189, 96.0904531699849, 73.9393854699808, 88.9023375749773, 100.095215608004, None, None, 97.105135223027, None, 82.4779004330034, None, 106.284336875001, 86.6276174500132, None, None, 85.718356909026, None, 96.7349049129987, None, 100.11341336903, None, None]"
CCC1(C(C)=O)CC1,"[86.3521409989954, None, 91.5454054830101, 83.3758658120191, None, None, None, None, 100.361906933008, None, None, 95.7622659630288, None, 94.4859126570053, None, None, None, None, None, None]"
C[C@@H]1COCCO1,"[None, None, None, None, None, None, None, 101.506483349044, None, None, None, 95.7020250990382, None, 95.6574719600437, None, 95.6311165820389, None]"
Cc1cn(O)cc(C)c1=O,"[108.429162637044, None, None, 50.3412820159918, None, None, None, None, None, None, 89.3553990730462, None, None, 112.92338209504, 70.9781704990022, None, None, None, None]"
C[C@]1(O)CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.957163627996, None, None, 99.9684587900031, 98.0219258719952, None, None, None, None, None, 99.5335950529953, None, None, None, None]"
O=C1NCNc2occc21,"[None, None, None, None, None, None, None, None, None, None, None, 104.95527281304, None, None, 76.2090855230289, 119.441945587026, 119.383587250031]"
CC1(O)CC(C(=O)O)C1,"[87.8964406479844, 98.3526231150163, None, None, 94.653457560046, None, 111.336411834016, None, None, 100.434697977039, None, None, None, None, None, 91.2046680960143, 108.662595985025, None, None]"
Cc1cnc(C)c(=O)[nH]1,"[106.484512245995, None, None, None, 102.489789952022, None, None, None, None, 86.5259609920202, None, None, 110.954886362052, 86.2868800630174, None, None, None]"
COC1C=NC(=O)N=C1,"[85.9819106890027, 62.5908852049902, None, None, None, None, None, None, None, 95.6976325360136, None, None, 66.5002662750005, None, None]"
COc1cnc(OC)nc1,"[65.2728586709962, 102.134619857992, None, None, None, 106.604993974012, 76.5981411029384, None, None, None, 96.6947443370287, None, None, 106.611269063996, None, None, None, None]"
CC1(CCCO)N=N1,"[99.453273900984, None, None, 86.7211162909912, 96.2404278209987, None, None, None, 94.7959021030074, None, None, 90.6116720910133, None, 98.6105293140073, None, 93.4436202079973, None, None]"
CC1(CCCC(=O)O)N=N1,"[99.7450655859964, None, None, 85.553322041979, 95.5821708800198, None, 112.193589127992, None, None, None, 93.6764260470159, None, None, 92.3680697820019, None, 97.3743365840251, None, 92.711317205027, None, 112.351093887022]"
CC1(CC(=O)O)N=N1,"[None, None, None, None, 111.576120271981, None, None, None, 94.9810172580038, None, None, 86.5698866220163, None, 112.873181375024]"
CC1=CCOCC1,"[101.109897661011, None, None, None, None, None, None, 88.1436791939665, None, None, 110.075118744026, 78.8534084490229, None, 94.889400944021, None, 86.9438819860352, None]"
Cc1ccc(CO)c(C)c1,"[102.752716223, None, None, None, 99.0403729790278, 83.8257897650246, None, 102.718830737015, None, None, 89.6421706860356, None, None, 111.350844541015, 110.625444137027, 82.7452192670418, None, None, 89.8323059130192, None, None, 110.782948896022]"
CN(C)c1cnc(N)cn1,"[70.342503882002, None, 96.0534301390071, None, None, None, 105.749699207031, None, None, None, 89.7425721260318, None, None, None, None, None, 104.092447938042, 87.8016867890453, None, 104.959037867066]"
C=CCn1c(=O)[nH][nH]c1=O,"[None, None, 81.925065004008, None, None, None, None, None, None, None, 110.198738016999, None, 108.275422932004, None, None, 81.0722802730209, None]"
C[C@H](CO)CC(C)(C)C,"[None, None, None, None, 81.6520985890195, 84.1546044809791, None, None, 98.2591242740384, None, None, None, 92.7634004520382, None, 103.635621386019, 95.277201506005, None, 99.4275460320133, None, None, None, None, None, None, None, None]"
C[C@H](CCO)C(C)(C)C,"[None, None, 83.5616084760138, 93.715331604989, None, 83.2290287060331, None, None, 97.9974530210213, None, None, None, 94.759506581028, None, 92.8305439150114, None, 103.177539816034, 99.9471234840213, None, None, None, None, None, None, None, None]"
O[C@H]1CC[C@@H](O)C1,"[None, None, None, None, None, None, None, 103.286726382008, None, 95.8689424930092, None, 96.3389467339996, None, None, 103.280451291917, 98.7956444690036, None]"
C/C=C/C=C/C=C/C=O,"[103.188207468971, None, 118.522017392994, None, 119.772015320977, None, 99.8247592289735, None, 77.6900067629996, None, None, 106.928161109017, 108.634985588988, 108.186316654015, 109.443217181016, None, 111.979608558997, 89.2832355380144]"
C[C@]1(O)C[C@@H]2CCCC[C@@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 99.2813364349901, None, None, 101.917501744005, None, None, None, 94.8573979849948, None, 96.6206982750017, None, 96.7355324219971, None, 93.6099100930055, None, None]"
CC1(C)C=CC1,"[79.5160579530085, None, None, None, None, None, None, None, None, None, None, None, 109.736891393006, 109.896906187994, 90.6173196719991, None]"
CCOC(C)(C=O)OCC,"[None, None, None, 69.2481281859828, 77.5820752149867, None, None, None, None, None, None, None, None, None, 100.771670310008, None, None, 88.1047736359934, None, None, None, None, None]"
C=C1CC(CN)C1,"[None, None, None, 82.6128148679838, None, None, None, 109.338423177995, None, None, None, 97.7050338269392, 89.9854181089894, None, 98.5948415890112, None, None, None]"
O=C1CCCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 91.214708239989, None, 97.328528426998, None, 97.0850549350064, None, 96.3627920760107, None, None, 107.790985984014, None, None]"
C=CCN(CC=C)N=O,"[None, 91.8748477079987, 57.4509589860192, None, None, None, 47.5745948349858, None, 109.549893711032, None, 107.893269951041, 80.482421813012, None, None, None, None, None, None]"
CCN(N=O)C(C)C,"[80.2125929430156, 67.4076442889925, 45.0733439609873, None, 67.3128904300177, 76.8347119959831, None, 100.528196818052, None, None, 86.4820353620241, None, 85.6712937340379, None, None, None, None, None, None]"
CN1CCN(N=O)CC1,"[82.5858319810162, None, None, None, 48.2497945189932, None, None, None, None, 92.609660747034, None, None, 91.9783866930584, None, 90.1404128320261, None, None, None, None, None]"
CN(C)N(C)N=O,"[None, None, 47.0179943519999, 63.6846333919754, 30.0752513520082, None, 94.7494664370177, None, None, None, None, None, 91.6382768150253, None, None]"
COCCNC(=O)OC,"[84.7871335529873, None, 81.7769728799539, 100.01991452798, 106.072866342, None, 103.178167324996, 92.1114186010435, 95.584053407015, None, None, 95.609153767023, None, 92.7282599480199, None, 108.828885870033, 97.9315645760093, None, None]"
CON(C)N=O,"[56.4488271130524, 37.4227542330415, 65.5571202480275, 26.8749554520268, None, 98.2321413870708, None, None, 91.4782620200726, None, None]"
COCCCNC(C)=O,"[85.104653107006, 86.8736009779986, 88.3237742770112, 84.9258130420295, 98.9682094440316, 100.843833845005, 89.1075330180299, None, 96.2234850780414, None, None, 94.0290861050173, None, 99.5041021300341, None, 90.5508037180243, None, 109.323990471032, 98.7730541450606, None, None]"
N#CCN(CC#N)N=O,"[None, None, None, None, None, None, 44.9779625929784, None, 84.9352256770057, None, None, None]"
CC(C)(O)C(C)(C)CO,"[82.3837740829557, None, 96.6169332209755, 81.1952720369957, 86.6163222879704, None, 83.3319401819873, 96.7349049129987, None, None, None, None, None, None, 104.622065533989, None, None, None, None, None, None, 91.8164893710034, None, 103.377715186992]"
CN1CC(C)(C)CC1=O,"[95.9831491310418, None, None, 85.8407211640381, None, None, None, None, None, 91.9978394720449, None, None, None, None, None, None, None, None, None, None, None, None]"
CNc1ncn(C)c(=O)n1,"[97.9196419050038, 113.838290216977, None, None, None, 102.558815941991, None, None, None, None, 91.9338335540282, None, None, None, None, 94.7413088200383, None, None]"
CCc1nc(=O)nc(N)[nH]1,"[None, 96.854131622983, None, None, None, None, None, 107.179792218023, None, None, 99.4363311580268, None, None, 90.0268337030275, None, None, None, 99.6258388760121]"
CCCc1cc(=O)nc[nH]1,"[89.0027390149735, 78.065884653978, 104.129470968984, None, None, None, None, None, None, None, 100.471093499018, None, None, 96.3088263020043, None, 87.9598190570384, None, 114.575613292042, 102.689337813982, 96.1255936740032]"
C=C(CC)C(=C)CC,"[None, 88.2547482870072, 77.7295398300425, 106.468824520999, None, None, None, 111.840301561028, None, 86.4519149300288, None, 99.9050803810204, None, None, None, None, None, None, None, None, None]"
CNc1ncncc1C#N,"[92.2908861750184, 112.296500604017, None, None, None, None, None, None, None, None, 92.4985916540291, None, None, 103.303041616038, 106.655822203062, 106.942593816016]"
Nc1ncncc1C=O,"[117.20424849304, None, None, None, None, None, 106.106751827986, None, None, 109.822232617058, None, 106.407328639012, 105.442847306021, 91.1977654970317]"
COc1ncncc1C#N,"[88.0294725560052, 108.574744724997, None, None, None, None, None, None, None, None, None, None, None, 107.45966123203, 107.857501938025]"
O=Cc1cnc[nH]c1=O,"[None, 102.032335890964, None, None, None, None, None, None, None, None, 109.421881874999, 106.999697135014, 107.715057395028]"
N#Cc1cncnc1NN,"[None, None, None, None, None, None, None, 90.880245943013, 70.9273422700235, None, 107.141514169013, 107.01789489604, 74.3729941890275, 83.5490582960455, None]"
OC/C=C/c1ccno1,"[76.6703046380059, 99.6001110070057, None, 124.997910272981, None, None, None, None, None, 105.237024354042, 75.3575558100386, None, 110.216308269026, None, 120.119027798029, 115.329879110028]"
O=C/C=C/c1ccno1,"[None, 97.061837101958, None, 123.368896908956, None, None, None, None, None, None, None, 107.629088661995, 119.483361180993, 116.023904063988]"
CCCNCCO,"[89.4771358190242, 81.4061150609985, 83.1593752070306, 86.2699373200246, 81.2391976670275, 97.6761684130121, 99.2418033680186, None, None, 97.2061641720216, None, 91.0810488230411, None, 93.0733898980403, 91.3226397880375, None, 92.482903929033, None, 104.764510077022]"
CCCCCC[C@H](N)CO,"[89.2763329389605, None, 87.5983738729879, 87.211828328965, 88.9431256599813, None, None, None, 98.705283172982, 100.151691418004, None, None, 97.0668571740166, None, 98.0727541010096, None, 96.3577720040234, None, 96.7298848410113, None, 98.6230794940112, None, None, 100.221972426005, None, 93.1279831810095, None, 105.068224433004]"
CCCCC(=O)CCCO,"[89.2217396559913, 87.5889612380116, 84.3874103200334, 85.4654707819155, None, 85.7164743819951, 85.8344460740183, 88.5070069050123, 97.6956211919986, 98.9117336340315, None, None, 97.0147739270411, None, 97.5694918830317, None, 89.8894092320177, None, 89.6791937170134, None, 97.7539795290296, None, 91.60815638303, None, 103.410973164015]"
C=CCC(C)(C)C(=O)O,"[None, 99.8799800209768, 62.9918634560123, None, None, 90.373218671009, None, 109.825997670977, 109.664727858028, None, 104.745684806998, 85.9674779820035, None, None, None, None, None, None, None, 111.678404239009]"
CCC#CC#CCC,"[75.9367466169674, 125.762843743976, None, 162.714338717994, None, None, None, 101.910599145022, None, None, 84.255005921011, None, None, None, None, None, None]"
CNCC/C(N)=N/O,"[79.7808667508928, 82.5557115490209, None, 102.140267439013, 107.96229594101, None, 67.6417051460079, 91.7807213580224, None, None, 90.0864470580196, 88.0784182580243, None, 89.9182746460162, None, 88.8929249400367, None, 85.9837932160336]"
CCCC(=O)N(C)N=O,"[89.7551223060001, 84.356662379004, None, None, 76.3665902819879, 77.1321512619812, 50.5345547880032, None, 100.28660585302, None, None, 97.7979051590258, None, None, None, None, None, None]"
CCC(=O)N(C)N=O,"[86.2247566720316, None, None, 76.5203299869921, 77.1340337890122, 50.5144744999826, None, 100.793005616026, None, None, 91.3552702560264, None, 93.9926905830378, None, None]"
CCC[C@@H]1CC=CC(=O)O1,"[89.5103937959759, 89.4990986339687, None, None, None, None, None, None, None, None, 100.251465349002, None, None, 97.2745626529916, None, 98.6877129209907, None, None, 83.8941882459946, None, 109.350973357999, 113.601091815005]"
CCCNc1ccnnc1,"[None, None, 81.8403512890079, 105.045006600027, None, None, None, None, None, None, 99.1119090050255, None, None, 97.7765698530083, None, 90.7221136750199, None, 94.5172881070331, 111.636988645006, 107.650423968048, 105.378213879042]"
CCCNc1ccncc1,"[89.8605438179836, None, 81.9143973509993, 104.394279766994, None, None, None, None, None, None, 99.1263417119891, None, None, 97.7232315880003, None, 90.345608275043, None, 94.3942963430226, 112.701871417993, 105.439709760994, None, None]"
CCCNc1cccnn1,"[None, None, 81.7788554069848, 105.077009558982, None, None, None, None, None, None, 99.4388411940205, None, None, 97.9535273910252, None, 89.772692558027, None, 94.3955513610195, 110.616031502016, 110.523787678999, 109.030316258988]"
O=Cc1ccno1,"[None, 100.658718690008, None, None, None, None, None, None, 119.900654666045, 116.44245256693]"
CC/C=C(/CC)CO,"[74.2794953480496, 97.4527752090054, None, 96.118691074985, 76.2141055950162, 92.7891283210089, 80.7007949449957, 100.405205054042, None, None, 82.3166306200182, None, 105.409589329034, 85.0513148420337, None, 99.5536753410159, None, None, 79.0209533520279, None, 103.490039298029]"
CC/C=C(/CC)C(=O)O,"[72.6674247269819, 98.3469755339949, None, 99.6603518709963, 77.2168649769814, 102.378093350019, None, None, 100.346219208012, None, None, 79.4715048140318, None, 104.729997082038, 84.9609535460121, None, 101.101112535033, None, None, 109.512870680019]"
O=C1C[C@H](C(=O)O)N1,"[None, None, None, None, None, 111.792610877006, None, None, 101.359018734024, None, None, None, 110.424013748037]"
C[C@H](C#N)CC[C@H](C)C#N,"[None, None, None, None, 91.9884268369973, None, None, None, None, 101.001966112998, None, None, None, 98.6783002860145, None, None, None, None, None, None, None]"
C[C@H](C#N)[C@H](C)C#N,"[None, None, None, None, None, None, None, 101.350861117009, None, None, None, None, None, None, None]"
CC1=NCCN=C(C)C1,"[90.198143660023, None, None, None, None, None, None, None, None, 91.686595008046, None, None, 84.3127367490436, None, None, None, None, None, None, 83.197653256041, None]"
c1cc2c(o1)CNC2,"[None, None, None, None, None, None, None, None, None, 117.557536060039, 117.785949336033, 78.4317224010174, None, 91.040260738037, 82.5682617290249, None]"
C[C@H](CNC=O)NC=O,"[None, None, None, 100.570867430016, None, None, 100.863286623991, None, 101.382236567036, None, None, None, 90.9480169150202, None, 110.178657729014, 93.9820229300291, 110.548888039042, 93.4894283650243]"
O=CNCCCNC=O,"[None, 103.008112385962, None, 88.5226946299727, None, None, None, None, 94.7858619589971, 113.110379776996, 93.6186952189833, None, 100.172399214988, None, None, None, None, None]"
O=CC(=O)N1CCOCC1,"[None, 73.8797721150243, None, None, None, None, None, None, None, None, 87.2877569180587, 90.6800705720547, None, 96.1124159850365, None, None, None, None, None]"
CCC/C=C1/CCCC1=O,"[89.8799965970058, 69.3309593739877, 99.6590968529994, None, None, None, None, None, None, None, 100.123453513004, None, None, 96.8503665690282, None, 78.2158593050274, None, 104.134491041007, 81.9156523690318, None, 96.6407785630223, None, 89.6189528530228, None]"
C[C@H](O)CC#CC(=O)O,"[None, None, None, 129.369765476001, None, 123.216412221984, None, 107.112021246016, 103.340064647016, None, None, None, None, 89.0617248610386, None, 112.328503563044]"
CC/C=C1\CCCCC1=O,"[69.7626855659677, 99.8147190849632, None, None, None, None, None, None, None, None, 100.405205054006, None, None, 76.8108666540077, None, 107.581397978008, 81.9194174229866, None, 96.9827709680149, None, None, None, 88.0708881500076, None]"
CC[C@H]1CC[C@@H](CC)C1=O,"[88.1568568830403, None, None, None, None, None, 88.1468167389943, None, None, None, 99.3026717410433, None, None, 94.9941949470418, None, None, 94.6158070200341, None, 94.6057668760238, None, None, 94.9785072220458, None, 98.9550317550292, None, None]"
CC[C@H](O)CCCO,"[90.5501762090259, None, None, None, 90.9875499819918, 86.8748559959954, 97.3956718900069, 98.8339225180139, None, None, 98.2170811710375, None, None, 103.729120227032, 96.4173853590156, None, 96.4575459350212, None, 92.3473619850185, None, 103.934943179012]"
CCc1ccccc1N=O,"[78.2346845749799, 103.149929419996, None, None, None, None, None, 53.5233801549835, None, None, 100.802418251002, None, None, 86.2266391989199, None, 111.488269012025, 110.953631344055, 111.384730027037, 112.94157985603]"
C[C@@H]1CCCCNC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 99.8969227640054, None, None, None, 95.0186677980157, None, 94.1972585170207, None, 96.6282283830183, None, 94.5066204540244, None, 106.673392455018, 97.558824230023, None]"
COc1cc(C=O)on1,"[76.6157113550367, 110.880840299918, None, None, 101.426789706031, None, None, None, None, None, None, None, 122.082503459029, None]"
CCCCC(=O)N(C)N=O,"[89.4319551710312, 88.0702606410092, 84.6453165190243, None, None, 76.3785129530292, 77.1421914060272, None, None, 99.7318878970297, None, None, 97.0869374620373, None, 98.0827942450199, None, 91.5454054830458, None, 93.9468824260465, None, None]"
COc1cc(N)ccc1C,"[65.8790323650352, 102.085674156008, None, None, 105.190588688016, None, None, None, 105.743424116976, None, 96.3420842790274, None, None, 111.337666852013, 90.6399099960491, None, 112.597704924042, 110.594696196034, 88.5452849539157, None, None]"
C1=CC[C@@H]2CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 103.897920147998, 103.904195238018, 81.9514203820128, None, None, 94.716835968993, None, 94.6798129380152, None, None, 81.9476553279867, None, 97.4973283479999, None]"
N#C[C@@H]1C=NC(=O)N=C1N,"[None, None, None, None, None, None, None, None, 112.731364341025, None, None, 100.917252398033, 109.880590954018, None]"
N#Cc1cnc(N)nc1N,"[None, None, None, None, None, 115.961780673038, None, None, 114.686054876013, None, 106.504592534016, 109.477730176036, None, 108.055794782023, None]"
Cc1ccnc2c1CCN2,"[103.275431220036, None, None, None, None, None, None, None, None, None, None, 90.900953740032, None, None, 113.151795371034, 106.552283218003, 82.678075804033, None, 89.0504296990314, None, 91.2448286720199]"
CC(C)(O)C(C)(C)CCO,"[82.526218626024, None, 97.0254415800142, 77.8418639410086, 82.1089251410075, None, 83.7881392250126, 85.5878350370346, 96.8597792040044, None, None, None, None, None, None, 104.057307434024, None, None, None, None, None, None, 95.7020250990382, None, 92.0047420710275, None, 103.673899435029]"
CC1(C)CC(=O)OC1(C)C,"[84.9960940500304, None, None, None, None, None, None, 85.8175033310254, None, None, None, None, None, None, None, None, 94.5775289710237, None, None, None, None, None, None, None]"
C#CC(=O)CC,"[None, 114.899407936009, None, None, 84.3541523430104, 131.23723226003, 88.5936031470077, None, 100.538864471025, None, None]"
C1=C[C@@H]2N[C@@H]2CCCC1,"[None, None, None, None, None, None, None, None, None, None, 103.886624986027, 102.855627699026, None, 92.7809707040295, None, 94.9465042630196, None, 96.3960500530338, None, 96.3922849990433, None, 82.0700195830344, None]"
CCO/C=C/OCC,"[None, 56.584996565994, 100.209422246037, None, None, None, None, 101.439967395033, None, None, 94.6151795110357, None, 109.303282674048, None, None, None, None, None, None]"
N[C@H](CC(=O)O)C1CC1,"[None, None, 95.1322469270143, None, 110.903430624003, None, None, None, None, 99.6967473930114, None, None, 92.3668147640408, None, 111.807671093039, 104.766392604017, None, None, None, None]"
C=CCNC(C)(C)C,"[None, 90.9360942440147, 68.2572914750232, 81.8045832760268, 80.9668587610017, None, None, 109.56871898102, None, 106.988401973043, 75.6022843200271, None, 94.8975585610361, 99.9697138080356, None, None, None, None, None, None, None, None]"
C=CCCC(=O)N(C)C,"[None, 99.6038760610318, 72.4559541940165, 84.7657982470055, None, 92.7408101280239, 90.0569541350227, None, 109.699240853012, None, None, 84.7720733370253, None, 93.2522299630168, None, 90.9762548200203, None, None, None, None, None]"
CC=C=CCCCC,"[80.7773510430165, None, None, None, 76.1984178699845, 87.9133833909773, 89.0541947530219, 88.6143109439911, None, None, None, None, 85.9624579100161, None, None, None, 96.9375903199863, None, 99.8624097690212, None, None]"
COc1ccc(/C=N/O)o1,"[43.6200331170182, 108.396532168983, None, None, None, 122.887597505994, None, 63.9036340330288, None, None, 96.9921836030268, None, None, 117.898900956034, 118.575983167036, None, 86.4707402000526]"
CC1=CCC[C@@H]1C,"[105.240161898998, None, None, None, None, None, None, 86.8321853840318, None, None, 111.792610877006, 83.66200991601, None, 95.2401784750272, None, None, 99.9885390780237, None, None]"
CCOCCOC[C@@H]1CO1,"[87.7652912671372, 85.4491555480993, 85.6505859371258, 82.8236578921292, 85.6342707030957, 81.6627662420995, None, None, None, None, 101.404199382124, None, None, 93.8929166521114, None, 94.7739392881342, None, 94.8511228951177, None, 93.3476113311327, None, None, 103.611776044114, None]"
CCCCOCCCN,"[88.877237215005, 88.3846426499646, 85.6054052889902, 84.580055582975, 87.0122804670051, 85.8865293209938, 82.1886187839847, 86.5774167299973, 100.236405133004, None, None, 96.7311398590082, None, 98.2271213150122, None, 93.4775056940188, None, 93.651325687008, None, 98.8307849730219, None, 90.5558237900117, None, 99.5279474720095, None]"
N[C@@H]1COC(=O)C1,"[None, None, None, None, None, None, None, 99.7450655860321, None, None, 96.887389600006, None, 94.9402291730354, None]"
C/C=C(/C)C(=O)OCC,"[100.404577545008, None, 101.389139165948, 101.348351080979, None, 97.406967052014, 92.150324158981, 89.6459357399904, 83.854655179023, None, None, 104.928917434999, 88.4153905909939, None, None, 95.6637470499922, None, 101.42867223299, None, None]"
CO[C@]12C=C[C@@H]1C=CC2,"[79.6961530359997, None, None, None, None, None, None, None, None, None, 93.8998192510226, None, None, None, 109.449492271036, None, 112.435180093024, 112.342936270007, 90.1987711690214, None]"
CCO[C@]12C=C[C@@H]1C=CC2,"[85.9473976940185, 80.9135204959937, None, None, None, None, None, None, None, None, None, None, None, None, 92.3542645840011, None, None, 109.423136893031, None, 112.392509481025, 112.324111000019, 90.1749258270103, None]"
NC(=O)NCCCO,"[103.694607232012, None, 98.88977081898, None, 89.2606452140001, 92.3674422730035, 100.062585140015, 108.020026769007, None, 106.492042354012, 95.0983614410285, None, 100.139768746999, None, 96.4851563310228, None, 107.053662909021]"
CC[C@H](CN)CO,"[87.6448095389776, None, None, 88.284241210004, None, None, 98.8715730579902, None, None, 95.6072712399921, None, None, 89.9967132709965, None, 97.9447422650117, None, 91.2285134379898, None, 104.593200119991]"
C=C(CCCC)OC,"[None, 101.204024010987, 78.7693222429855, 88.0941059829847, 89.1878541700055, 100.82124352099, 65.7158800249834, 118.857107199004, None, 88.2572583230008, None, 97.5776495000111, None, 97.064347138023, None, 99.6597243619978, None, None, 97.2689150720059, None, None]"
CCCC(C)(C)/C=N\O,"[89.1294958329745, 87.5506831889656, 70.9411474679887, 72.6736998170018, None, 94.1665105759557, None, 59.4696554389876, 100.095843117003, None, None, 97.148433343989, None, 96.805813429998, None, None, None, None, None, None, None, 102.086301665007, None]"
C#CCCc1ccccc1,"[None, 124.742514109984, 67.7213987889851, 102.236903824983, None, None, None, None, None, None, 131.551614269021, 88.4825340540028, None, 88.6230960700046, None, 110.662467168005, 110.961788960999, 111.337666852013, None, None]"
C=COC(=O)C1CCCC1,"[None, 106.370305607998, 78.1054177209852, None, 91.2667914869645, None, None, None, None, None, 113.180660784997, None, 111.377199918984, 85.774205209992, None, None, None, None, None, None, None, None]"
C=COC(=O)C1CCC1,"[None, None, 77.8594341929999, None, 95.3192446089702, None, None, None, None, 113.18317082099, None, 111.398535225002, 90.3970640130201, None, None, 98.963816881007, None, None, None]"
C=COC(=O)C1CC1,"[None, 105.558308962015, 78.4524301979651, None, 106.023293130983, None, None, None, 113.209526199031, None, 111.611260776, None, None, None, None, None]"
C[C@H](C#N)CCCC#N,"[None, None, None, None, 92.0298424310354, 83.2108309450077, None, None, 101.615669915018, None, None, None, 99.4288010500102, None, 99.4306835770054, None, 92.1133011280031, None]"
CC(C)=CC(=O)CC(C)C,"[96.8585241859719, None, None, 95.9141231410021, None, 81.3006935490149, 80.9662312520033, 88.0526903890179, None, 85.195641912026, None, None, None, None, None, 106.896158150026, 90.0249511759965, None, 94.7130709150025, None, None, None, None, None, None]"
CC(=O)OC1(C)CC1,"[94.2794621960272, None, 87.8776153779962, 100.063212648978, None, None, None, None, 97.1867113930351, None, None, 99.5097497110198, None, None, None, None, None, None]"
C=C(C)C(=O)O[C@H](C)O,"[None, 108.298013256018, 104.810945742976, None, 101.03961665301, None, None, None, 110.472959449984, None, 88.7918959910064, None, None, None, 103.089061047007, None, None, 106.890510569005]"
CC(=O)O[C@]1(C)CC1(C)C,"[94.3754710729988, None, None, None, None, None, None, 95.1353844720064, None, None, 97.1998890820375, None, None, 98.7385411500051, None, None, 107.721332485012, None, None, None, None, None, None, None]"
CCC(=O)N=C(N)N,"[85.2634128839976, None, None, 97.4151246689934, None, 107.299018928008, None, 100.014894455993, None, None, 90.5966118750157, None, 106.150677458018, None, None, None]"
CC(=O)NC[C@H](O)CO,"[91.1249744529658, None, 98.9726020069849, 101.58805951898, None, None, None, 98.3802335109823, 97.4182622139855, None, None, 108.166863874993, 93.8019278469844, None, None, 106.632604370014, 93.3061957369876, None, 104.196614431993]"
C1OCOCOCOCO1,"[None, None, None, None, None, None, None, None, None, None, 95.2828490870621, None, None, None, None, None, None, None, None, None]"
C=C[C@H](C)C#N,"[None, None, None, None, None, 109.86929579201, None, 107.158456912006, None, None, None, None]"
C1=c2cnccc2=NOC1,"[None, None, None, None, None, None, None, None, None, None, None, 110.494294756002, 103.180049851992, 108.786842766997, 113.860880540991, 51.4827208869992, None]"
C=COC(=O)/C(C#N)=C/C,"[None, 109.107499866043, None, None, 100.811830886014, None, None, None, 108.769272515041, 113.352598251026, None, 112.563191929022, None, 83.838967454027, None, None]"
CCCC[C@H](C)NC(C)=O,"[89.2443299800769, 86.973374909032, 88.3055765160215, None, None, None, 98.1555852890501, 88.4731214190265, None, 100.166124125039, None, None, 96.9978311840482, None, 96.7035294630422, None, 96.8936646900615, None, None, 100.523176746065, None, None, 106.76563627807, 97.3824942010401, None, None]"
C/C=C\C1=NCCCC1,"[97.541253977996, None, 102.065593867987, None, None, None, None, None, None, 84.2317880880339, None, None, 101.881733731024, 102.506105186017, 77.75652271701, None, 97.7282516600233, None, 96.8083234660273, None, 87.0116529580067, None]"
C1=CC2CC(CC1)C2,"[None, None, None, None, None, None, None, None, None, 106.139382296011, 106.242293772036, 99.8893926560244, None, None, 98.6400222370398, None, None, 78.8753712640388, None, None, None]"
C=COC1CC1,"[None, 88.144934211999, 73.3564296089902, None, None, None, 113.337538035029, None, 107.044250274009, 102.276436892026, None, None, None, None]"
OCC1(O)COC1,"[97.9146218329808, 88.9763836369687, 102.226863681008, None, None, None, None, 103.892272567013, None, None, 102.921516144002, None, None, None, None]"
C/C=N/N(C)C=O,"[95.9128681230053, None, 74.9647351759603, 86.5360011359949, None, None, 86.5485513159988, None, None, 100.076390338016, 94.9032061419862, None, None, 96.2674107080019]"
CCCCN1COCOC1,"[89.1759314989643, 86.5510613519925, 82.9836726870105, 83.5760411829774, None, None, None, None, None, None, 100.312961231025, None, None, 97.346098679025, None, 96.2768233430138, None, 93.0721348799721, None, 94.4313193740005, None, 94.2336540390358, None, None, None]"
C=CCN1COCOC1,"[None, 95.279084033036, 71.1363027669953, None, None, None, None, None, None, 110.082648852007, None, 107.352984702014, 81.2969284950244, None, 94.8122173370019, None, 94.3610383659996, None, None, None]"
CC(C)[C@@H]1CCCC[C@@H]1C,"[84.8881625020176, None, None, None, None, None, None, None, None, None, None, None, None, 93.8452259680178, None, None, None, None, 95.8363120250202, None, 96.8710743660116, None, 96.8428364610115, None, 97.6240851660009, None, None, 98.5283256350008, None, None]"
COC1(OO)CCCCC1,"[83.0897217080638, 91.522187650033, 75.8156373800235, 43.4368004890171, None, None, None, None, None, None, 94.9220314120457, None, None, 85.375736995035, None, None, None, None, 97.6761684130477, None, None, None, None, None]"
Cn1nc2ccccc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 93.2785853410216, None, None, 112.838040871006, 111.20777248902, None, None]"
CCC(=N)c1ccccn1,"[80.7873911870268, None, None, None, None, None, None, None, None, None, 99.2775713809996, None, None, 87.7232481640293, None, 90.5056230699957, 111.669619113031, 110.376323064014, 112.438945147015, 106.177660345021]"
CCC(=N)c1ccncc1,"[81.1494638800401, None, None, None, None, None, None, None, None, None, 99.7080425550185, None, None, 87.954171476017, None, 90.3644335450312, 110.396403352035, 106.084789013006, None, None]"
CC(C)CN(N)CC(C)C,"[86.8190076949937, None, 75.9561993960253, 61.7525331810023, 59.8863214150057, None, None, None, None, None, None, None, 93.3877719069956, None, None, None, 88.6268611239951, None, 75.6982931969987, None, None, None, None, None, None, None, None, None, None]"
NN1CCCC1,"[59.7332092189999, None, None, None, None, None, 75.4165416560324, None, 87.4998549600226, None, 93.1844589910452, None, None, None, None, None]"
CN1CCCCN(C)C1=O,"[86.4845453980178, None, None, None, None, None, None, None, None, None, 93.2283846210057, None, None, 90.5401360650156, None, 99.831034319029, None, None, None, None, None, None, None, None]"
CC[C@H](C#N)NO,"[92.1070260380189, None, None, None, None, 65.0312677059997, 100.721469590028, None, None, 98.7956444690036, None, None, 81.2636705180014, 74.7626772780067]"
CC(C)(NO)C(N)=O,"[79.2976848210069, None, 64.226801167962, 62.6354383439848, 81.6144480490075, 103.189462487004, None, None, None, None, None, None, None, 81.5065165009947, 73.73795508099, 115.257088065998, None]"
CC[C@H](NO)C(=O)O,"[89.4112473740122, None, None, 62.0512274649973, None, None, 108.76111489799, 97.6592256700192, None, None, 97.45716777203, None, None, 80.9329732750159, 70.3763893679878, None]"
C=CC#C/C=C/C=C,"[None, 131.932512232022, None, None, None, 117.868780524003, None, 111.245423029032, None, None, None, None, None, 110.339300033037, None]"
CN(C)CC1CCCCC1,"[78.674568383975, None, 79.4978601919653, 79.2587792629982, None, None, None, None, None, None, 91.3615453460106, None, None, None, None, None, 91.8547674200138, None, 94.5216806700221, None, None, None, None, 97.4615603350189, None, None, None, None, None]"
C=C1C=C(C)CC(C)(C)C1,"[None, None, None, 101.407336927009, None, None, 87.2582639949905, None, None, None, 110.877075245999, None, 109.838547851017, 83.4976025579971, None, None, 82.3398484529952, None, None, None, None, None, None, None, 87.7972942260207, None]"
C=C1C2(CC2)CCC12CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 109.997307628008, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#C[C@@H]1C=NN[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 113.66572524202, 90.3926714500312, None, 100.212559791029, None]"
O=C1NCCN2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 106.049648509023, 89.9559251860281, None, 89.2085619670246, None, 88.4944567250083, None, 96.3351816800091, None, 96.3703221840274, None, None]"
O=C1CN2CCC[C@@H]2CN1,"[None, None, None, None, None, None, None, None, None, None, None, 81.1908794740068, None, 87.860672635039, None, 93.732901857016, None, 97.1434132720374, None, None, None, None, 107.668621729038]"
C=CCCC(=C)C=C,"[None, 98.7466987670201, 64.1941707000087, None, None, 111.083525707012, None, 109.59319183203, None, 105.867670899019, 83.8301823280135, None, 89.1935017510269, None, 110.848837341034, None, None, 108.74919222702, None]"
CCC[C@H](C)CN(C)C,"[88.2509832330167, 87.2457138149865, None, None, None, 79.2079510340195, 78.5352613860057, None, 99.7381629870138, None, None, 96.4073452150409, None, 97.3573938410322, None, None, 99.970341317034, None, None, 91.1331320700166, None, 91.4299438270162, None, None, None, None, None]"
CCNNC(N)=O,"[87.9190309719987, None, None, 79.4426393999977, 102.468454646005, None, 101.954524774911, None, None, None, None, 78.352656267003, 86.6313825040037, 109.455767360913, None]"
C/C=C1/C=CCCC1,"[101.50334580398, None, None, None, None, None, None, None, 79.6930154910076, None, None, 106.705395414008, 108.966310341007, 108.30930841799, 80.3412322880118, None, 97.5682368649992, None, 86.1092950160021, None]"
CCCC1(C)CCCC1,"[88.3005564439985, 86.6119297249458, 82.0286039889963, 83.8019444230134, None, None, None, None, None, 100.081410410003, None, None, 96.3025512119132, None, 96.8064409389964, None, 99.2932591059957, None, None, None, None, None, None, None, None, None, None]"
C/C=C1/CC=CCC1,"[100.409597616959, None, None, None, None, None, None, None, 85.4202901340295, None, None, 106.001957825037, 76.0315004760135, None, 108.045127129015, 107.962923450044, 83.902973372008, None, 82.9918303039543, None]"
CCC(=O)C[C@H](N)C(=O)O,"[86.7826121729786, 88.4530411309702, None, 85.5376343169829, None, None, None, None, 111.658323950952, 101.20904408301, None, None, 91.0019826889553, None, 90.2979175910208, None, None, 106.016390532, None, None]"
N[C@@H]1CCC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, None, None, None, 105.525050985028, None, None, 98.3645457860219, None, 97.6178100760167, None, 97.530586325023, None, None, 111.744920193019, 97.7665297090336, None]"
CN1CC(C)(C)OC(N)=N1,"[70.5721721760285, None, None, 88.5791704400085, None, None, None, 108.998313300034, None, None, 92.3222616250106, None, None, 89.8548962370335, None, None, None, None, None, None, None, 83.5521958410376, None]"
C[C@@H]1CN(C)N=C(N)O1,"[None, None, None, 70.5106762940054, None, None, 109.29638007503, None, None, 101.714188828019, None, None, None, 90.3305480590097, None, 92.4408608260322, None, None, 83.2855045159975, None]"
C[C@@H]1CC[C@H](C(=O)O)N1,"[None, None, None, None, None, None, 112.905811843013, None, None, 101.404826891015, None, None, None, 97.0699947190087, None, 95.9134956320394, None, None, None, 93.6607383220199]"
C/C=C/C(C)(C)C(=O)O,"[100.484898696983, None, 86.9363518779828, 66.4895986219918, None, 75.8432477759895, None, 108.929287309994, 87.3323100569819, None, None, 105.262124714014, 107.957903377985, None, None, None, None, None, None, None]"
CC(C)OOC(C)C,"[87.4659694739655, None, 68.6162266230087, 38.925010778994, None, None, None, None, None, None, 93.8678162920321, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(C(=O)O)CC=CCC1,"[None, None, None, 109.92765412897, None, None, None, None, None, None, 100.837558754985, None, None, 112.423884931017, 85.4742559080003, None, 108.014379187985, 108.285463076014, 84.2380631780181, None, 98.0978544610175, None]"
C/C=C(\C)OCC,"[106.01011544198, None, 100.69825175698, 98.9920547860071, 61.684134699961, 88.6739242990189, None, None, None, 111.187064692001, None, None, None, 94.7130709150025, None, 101.417377071019, None, None]"
CC(=O)CC=C=C(C)C,"[85.2903957710008, None, 71.3032201610019, None, None, None, None, None, None, None, None, 79.4915851020168, None, None, 90.0161660500187, None, None, None, None, None]"
CC(C)(C)NO,"[84.6239812130068, None, None, 70.2188846089931, 65.4046355610201, 101.370941405029, None, None, None, None, None, None, None, None, 80.8532796320031, 71.347145790998]"
O=C(O)[C@@H]1[C@@H]2C=CC[C@@H]21,"[None, 109.340933214025, None, None, None, None, None, None, None, None, 111.365904757048, None, None, 112.970445270028, 113.199486055021, 84.5016169580304, None, None]"
C=CCCC(CO)CO,"[None, 99.4162508699705, 73.9839386089754, 89.0259568479862, 85.0224494279995, None, None, None, 108.821983271015, None, 104.884991805003, 84.1370342289878, None, 95.1090290940016, None, 93.6180677100206, None, None, None, None, None, None]"
N[C@@H]1CCNCN1,"[None, None, None, None, None, None, None, 104.06295501501, None, None, None, None, 90.6003769290062, None, 95.5721307360095, 92.2431954909962, None, 94.8975585610005]"
CCC1CC(C(=O)O)C1,"[None, 89.1282408149777, None, None, 95.2847316140217, None, 110.964298996992, None, None, 100.075762829018, None, None, 96.9777508960276, None, 97.137765691016, None, None, 90.96621467601, None, None, None]"
CC(C)(O)C1CCCCC1,"[84.290773933992, None, 96.0534301390071, 81.2103322529934, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.9201488850148, None, None, None, None, 97.4897982400189, None, None, None, None, None]"
COc1ccnc(CO)c1,"[None, 103.53396492799, None, None, None, None, 97.5305863249873, 87.9322086610011, None, None, 97.4891707310205, None, None, 114.676642241001, None, 78.5478115660097, None, 103.710294957008, 111.948233109005]"
CNC[C@H](C)O,"[82.7973025140174, 86.4669751459908, None, None, None, 92.3429694220296, None, None, 93.0840575510134, 92.5632250810086, None, None, 101.032086545029, None, None, 105.092697284014]"
C=CCN(C)C(=O)NC,"[None, 91.394803322998, 71.1300276770112, 85.5439094070028, 90.8664407450478, None, 93.2158344410374, 91.2485937260104, 109.339050687029, None, 105.905948948029, 77.6015279940446, None, 90.9693522210377, None, None, 101.150058237016, 92.9340829000353, None, None]"
COCCOC(=O)NCO,"[84.4677314720446, 85.2860032079762, None, 94.6923631180548, 101.340820973034, None, None, 102.128972277041, None, 95.7365380940581, None, None, 93.5069986170513, None, 99.1219491489288, None, 110.941081164051, 95.6944949911642, None, 105.676908163073]"
O=C(NCO)OCCO,"[None, None, 101.915619217009, 94.7400538020057, 102.740166042996, 96.9746133509998, None, 97.5782770089739, 111.150669170021, 95.3663077839941, None, 105.373193806983, 97.8926590180362, None, None, None, 105.33428824901]"
O=C(O)c1cn[nH]n1,"[None, 111.606240704048, 112.300265658044, None, None, None, None, None, 113.362638395037, 120.621662507044, 116.937557168071]"
Cn1ncnn1,"[106.552910727072, None, None, None, None, None, 95.2966542850629, None, None, 119.457633312058]"
C[C@H](O)CN(C)CCO,"[None, None, None, 80.548310258024, 77.5230893689573, 79.8285574349864, 79.8285574349864, 95.4729843139744, 101.492678151007, None, None, None, 100.255857911991, 95.9988368560022, None, 88.2227453280166, None, None, 90.6656378650198, None, 91.6878500260072, None, 101.336428410009]"
CC[C@H](O)CN(C)CCO,"[90.7403114360096, None, None, None, 80.4159058589659, 77.5657599809566, 79.8417351239888, 79.8367150520015, 95.5156549259737, None, None, None, 98.7485812940154, None, None, 100.10713827901, 95.8105841560138, None, 88.1675245360134, None, None, 90.7221136750199, None, 91.6916150799976, None, 105.020533749018]"
Cn1cnnn1,"[102.802289433982, None, None, None, None, None, 95.6524518880207, None, None, 119.647141030043]"
CCc1nn[nH]n1,"[82.4113844790643, 113.03633371504, None, None, None, None, None, None, None, None, 89.4752532920646, None, 111.051522748057]"
CC(=O)[C@@H]1C(=O)COC1=O,"[88.8339390940073, None, None, None, None, None, None, None, None, None, 95.3204996270384, None, None, None, 86.8510106540199, None]"
CC(=O)C(C=O)C(C)=O,"[None, None, None, 71.790167145021, None, None, None, None, None, None, None, 86.9727474000336, 88.765540612966, None, None, None]"
CC(C)OC=N,"[88.5929756380093, None, None, 104.674148781, None, None, None, None, 97.6880910840177, None, None, None, 105.290990128013, 97.5443915229881]"
CCOC=N,"[None, None, 103.934315669996, None, 101.354626170999, None, None, 96.190854609999, None, 106.524045313003, 97.8506159149997]"
CCCC/C=C/CCCO,"[89.1884816790039, 87.9165209359694, 74.0360218559865, 99.5944634259843, None, 97.8562634959854, 74.3999770759951, 86.0264638279972, 94.6252196550103, 100.222599935004, None, None, 97.0919575340246, None, 97.6334978010128, None, 83.8377124359945, None, 106.072866342, 106.497689934998, 82.1766961130148, None, 96.6690164680223, None, 92.959810769006, None, 103.817598996023]"
C1=C=CCCCCCCC=1,"[None, None, None, None, None, None, None, None, None, None, 93.5622194090189, 77.1384263520367, None, 98.0576938850119, None, 95.0989889500269, None, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1CCC=CO1,"[None, 110.204385597985, None, None, None, None, None, None, None, 111.991531230003, None, 98.9920547860071, None, 83.7686864460261, None, 113.267884536026, 111.437440783011]"
C[C@@H]1CC(C)(C)NCCN1,"[None, None, None, 80.6317689549917, None, None, None, None, None, None, 100.575887502039, None, None, None, 93.8420884230257, None, None, None, None, None, None, None, 93.793770230005, 87.2212409640126, None, 87.1566075370331, None, 93.7573747080256]"
CCOC(=O)C(=O)N(C)C,"[90.517545741037, 95.4616891520386, 97.1597285060319, None, 80.5175623170303, None, 93.4643280050164, 93.4392276450084, None, 101.586176992056, None, None, 96.1017483321348, None, 92.1158111639968, None, None, None, None, None]"
C[C@H](C(=O)O)N(C)C,"[None, None, None, 109.911338895011, None, 79.7720816249863, None, 100.41775523401, None, None, None, None, 92.9485156070346, None, None, None, None, None]"
NC(=O)[C@H](O)[C@H](N)C(=O)O,"[106.083533994973, None, None, None, None, None, None, None, 112.485380813004, 119.908812283024, None, None, 113.904806171059, None, 97.9491348280363, None, None]"
CC(C)=C/C=N\N(C)C,"[98.2120610990145, None, None, 102.562580996017, None, 55.9047768099992, 64.4558419529901, None, 80.2395758300188, None, None, None, None, None, 95.3512475679964, 93.4065971770194, 92.3009263189931, None, None, None, None, None]"
CC/C=N\NC(C)C,"[None, 91.3590353099813, None, 60.3450304940246, 71.8516630270084, 81.8679616850452, None, 98.6161768950287, None, None, 79.3014498750331, None, None, 83.8427325080175, 88.7605205410143, None, None, None, None, None, None]"
CCN(CC)N=C(C)C,"[83.6224768490028, 66.214749680008, None, None, 53.882315302969, None, 89.4896859990282, None, 99.0133900920246, None, None, 91.8516298750217, None, None, None, None, None, None, 87.1246045780069, None, None, None, None, None]"
C[C@@H]1CC(=O)[C@H](C)C1(C)C,"[None, None, None, None, None, None, None, 86.3879090120121, None, None, 99.3578925330465, None, None, None, 90.4855427820464, None, None, 99.6132886960438, None, None, None, None, None, None, None, None]"
CCCOCCCN,"[90.2295191100151, 85.4767659439939, 84.8166264760198, 86.6652679900252, 85.9128846989986, 82.1961488920013, 86.5642390410306, 99.891902692018, None, None, 98.0507912860293, None, 93.7310193300208, None, 93.6588557950246, None, 98.7799567440075, None, 90.5501762090259, None, 99.4877868960039, None]"
CC(C)NCC#N,"[84.5599752949901, None, 85.7058067290221, 76.7518808080139, None, None, None, None, None, 92.3423419130312, None, None, None, 97.2820927610439, 80.7033049810251, None]"
CCCNCC#N,"[89.5631045519855, 83.5390181519995, 86.3816339219922, 76.9890792099858, None, None, 99.2537260389528, None, None, 97.2701700900027, None, 93.0401319209459, None, 96.4475057910109, 81.2002921090187, None]"
CCCCCOCCC#N,"[89.4696057109719, 87.4377315690011, 88.9186528089718, 86.5761617120005, 87.6529671559927, 86.765041921023, None, None, None, 100.196244556999, None, None, 96.8089509750257, None, 97.1597285060319, None, 98.2685369090146, None, 94.2920123760312, None, 94.5674888270134, None, 93.1079028930245, None]"
CNC(=O)C(=O)O,"[105.225729192035, None, None, 91.7863689390081, None, None, 95.4547865530204, None, None, None, None]"
CC(C)=CCCC=C(C)C,"[97.9478798100038, None, None, 99.4463713020015, 58.0251297209963, None, None, None, None, 86.3377082920318, None, None, None, None, None, None, 83.1656502970148, None, None, None, None, None, None, None, None, None, None]"
C#CCCCCC(C)=O,"[None, 124.604462130011, 78.8038352380053, 89.7281394190325, 83.7266433429895, 84.1357792110267, None, None, 131.462507991032, 87.4734995820178, None, 99.1476770180065, None, 98.3714483850045, None, 90.2144588940175, None, 95.0694960270301, None, None]"
C=CCCC(C)(C)O,"[None, 98.1028745329692, 74.907004347999, 84.0071398659947, 84.9157728980192, None, 96.4876663670165, 109.517263243007, None, 105.79676238202, 82.3436135070214, None, 97.0837999170095, None, None, None, None, None, None, None, 104.193476887001]"
COc1ccnc(C=O)c1,"[78.955692415943, 104.274425548011, None, None, None, None, 94.4840301299744, None, None, None, 97.949762336999, None, None, 114.630834084009, 107.189832361998, 92.9434955350116, 116.917476880015]"
C=C[C@H](C)[C@H](C)CC,"[None, None, None, None, None, None, 88.276083592989, 109.000823335956, None, 104.857381409002, None, 99.8166016120298, None, None, None, 98.882240710999, None, None, 96.1921096280137, None, 99.4902969319976, None, None]"
C=CCC(CC)CC,"[None, 98.3934112000204, 72.2200108100058, 85.5137889750075, None, None, None, 109.150797987041, None, 104.76137253203, 82.8512682880238, None, 94.767036689009, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C[C@H](C)CC,"[None, 97.8048077579727, 96.6451711259755, None, None, None, 88.9889338169727, 110.380715627003, None, 88.456178675998, None, None, 85.7723226829968, None, None, 99.8737049309926, None, None, 96.8817420190203, None, 99.2901215610036, None, None]"
C=C(CCC)C(C)C,"[None, 95.3694453290218, 74.6202327350097, 88.4423734780328, 93.1198255640301, 74.6334104240121, None, 109.25810202602, None, 85.4378603860208, None, 96.1789319390469, None, 100.106510770047, None, None, 83.1342748470227, None, None, None, None, None, None]"
C=C(C)[C@H](C)CCC,"[None, 98.75297385704, None, None, None, 87.7276407269825, 88.7391852349968, 110.357497794026, None, 88.2039200580285, None, None, None, 99.6898447940288, None, None, 96.9357077930267, None, 96.5121392180261, None, 99.9929316410127, None, None]"
CCC(CC)C(C)(C)C,"[None, 80.7208752329807, None, None, 77.0436724929906, 80.3945705530198, None, None, None, None, None, None, None, 92.1860921719977, None, None, None, None, None, 98.8659254770045, None, None, None, None, None, None, None, None]"
CCC(C)(CC)C(C)C,"[None, 80.9097554420032, 82.8826437380516, None, None, 79.0165607890033, 84.029730190009, None, None, None, None, None, None, 98.1750380680367, None, None, None, None, None, None, None, 92.5017291990212, None, None, None, None, None, None]"
CC(C(C)(C)C)C(C)(C)C,"[None, 71.1557555460176, None, None, None, None, None, None, None, 97.8512434240338, None, None, 93.5139012160339, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C(C)(C)C(C)(C)C,"[81.0672602009622, None, 73.5409172550238, 78.0953775769749, None, 70.8834166399918, 79.1633978949893, None, None, None, None, None, 91.2416911269922, None, None, None, None, None, None, None, None, None, 98.4373368300165, None, None, None, None, None, None, None, None]"
CCC(C)(C)CC(C)C,"[86.963334764986, 80.750995664976, 82.8995864809731, None, 81.5071440099931, 82.6429352999791, 84.1037762520004, None, 98.9531492279983, None, None, 95.3355598430004, None, None, None, None, None, None, None, 94.8159823909924, None, 92.3310467509884, None, None, None, None, None, None]"
CCC1(C)CCCC1,"[88.4398634419678, 81.8830219009715, 84.1916275119927, None, None, None, None, None, 99.2982791780187, None, None, 96.582420226027, None, 99.3660501500259, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C)C(C)(C)C,"[88.0049997049957, 85.3995823369748, None, None, None, 83.2465989579531, None, None, 100.153573944999, None, None, 95.8959253800124, None, 95.1874677190176, None, None, 98.0721265920111, None, None, 99.9138655069983, None, None, None, None, None, None, None, None]"
CC[C@H](C)CC(C)(C)C,"[88.1995274949682, None, None, None, 81.9896984309875, 84.226768016011, None, None, 99.148304527005, None, None, 96.0132695630015, None, None, 98.9286763769887, None, None, 95.0406306129959, None, 99.8065614680195, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(C)(C)CC,"[87.0756588760235, None, None, None, 82.8977039540136, None, 80.6330239729885, 88.1054011449919, 99.189092612009, None, None, 95.3066944290019, None, None, 98.053301322023, None, None, None, None, None, None, None, None, 95.7873663230011, None, None, None, None]"
CC(C)[C@H](C)CC(C)(C)C,"[85.58344247401, None, None, None, None, 81.5786800359908, 83.6839727310259, None, None, None, None, None, 92.9271803010171, None, None, None, None, 98.1913533019955, None, None, 95.0544358109968, None, 100.137886220003, None, None, None, None, None, None, None, None]"
CC(C)C(C)(C)C(C)C,"[83.7260158339911, None, 77.4986165179834, 82.1189652849822, None, None, None, None, None, None, None, 93.1060203660293, None, None, None, 98.1041295510017, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(C)(C)C(C)C,"[None, 86.2347968159706, 82.403854371012, 84.3346995640238, None, 79.721880905006, 85.2583928119746, None, 100.156711490027, None, None, 95.8745900740306, None, 96.4751161870125, None, None, None, None, None, None, None, 93.8835040170281, None, None, None, None, None, None]"
N#C[C@H](N)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 100.868306696014, None, 111.361512194024, 111.326999199004, 111.512741863034, None, None]"
C[C@H](N)CC#N,"[None, None, None, None, None, 101.313838086031, None, None, None, 99.6967473930114, None, 92.9202777020345, None]"
NCC/C(N)=N/O,"[86.3515134899969, None, 102.297772197972, 107.829264032989, None, 67.5456962689649, 95.7691685619044, None, 88.4204106630169, None, 89.8467386199828, None, 88.9424981509829, None, 85.8664490330088]"
CCCC(N)CCC,"[None, None, 80.7522506830085, 86.3615536340073, None, None, None, None, None, None, None, None, None, None, 89.671036100034, 99.0560607040238, None, None, None, None, None, None, None, None]"
CCC[C@H](N)CC,"[88.2898887909898, 87.6197091790053, None, None, None, 89.4526629680146, 99.7971488330433, None, None, 96.214699952028, None, None, None, None, 99.201642792013, None, 97.9566649360173, None, 99.2851014890163, None, None]"
CN[C@H](C)C#N,"[86.3615536340073, None, None, None, None, 93.6751710290191, None, None, 97.8499884060369, None, 102.120814660026, None, None]"
C=CC(=O)NCCC(=O)O,"[None, 99.4877868960039, None, None, None, 77.9441479080357, None, None, 110.374440537055, 109.881218463016, None, 108.089052759046, 110.526297715028, 90.7767069580247, None, 92.3341842960161, None, 109.351600867069]"
C=CCOC(O)O,"[None, 96.7110595710232, None, 94.5769014619896, 105.796134872986, None, 109.775169441998, None, 107.267015969017, 80.7158551609934, None, 96.2542330189995, None, None]"
Cc1nc(C)n(C)n1,"[110.821226944997, None, None, None, None, 91.0440257919918, None, None, 92.4207805380115, None, None, None, None, None, None, None, None]"
C1CC(=C2CC2)C1,"[None, None, None, None, None, None, None, None, 98.8834957290315, None, 85.8175033310254, None, 96.1111609670397, None, None, None, None, None]"
CC(C)(C)[C@@H]1C=COCC1,"[85.3631868149953, None, None, None, None, None, None, None, None, None, 99.8787250030156, None, None, None, None, None, None, None, None, None, 111.345824468992, 109.143895387987, 94.2142012600136, None, 97.5167811270221, None]"
CC(C)(C)C1=CCCCO1,"[76.3069769269601, None, None, 98.2497116389908, None, None, None, None, None, None, 100.902192182, None, None, None, None, None, None, None, None, 110.304159529018, 83.025088281013, None, 98.547778414023, None, 94.325897862017, None]"
CC(C)C1=CCCCO1,"[76.8742450629903, None, 100.143533800989, None, None, None, None, None, None, None, None, None, 85.5282216820067, None, None, None, 111.49642662904, 83.0815640910131, None, 98.5415033240388, None, 94.3597833480384, None]"
c1cc2cc[nH]c2nn1,"[None, None, None, None, None, None, None, None, None, None, 108.800647965033, 111.321979127017, 118.320587004003, 117.249429141033, 101.237909497008]"
C1=C\C/N=C\C=C\N=C/1,"[None, None, None, None, None, None, None, None, None, 96.582420226027, 103.319356850032, 75.0576065080468, None, 85.3638143240294, 106.284964384036, 83.1549826440417, 94.7833519230391]"
O=CCCCC(O)O,"[None, 87.649829610965, 84.3798802119811, 93.1135504740103, 92.0863182409642, 101.945112139971, None, 91.770681214012, 87.8399648379843, None, 96.0415074680015, None, 98.9010659809871, None, 95.1592298140175, None, None]"
NCN(CN)CN,"[80.3795103370222, 72.9278409620022, None, None, None, None, 97.7684122360289, None, 91.5667407890276, None, None, None, None, None, None, None, None, None]"
CCn1cncn1,"[85.9047270820192, 99.1759149229709, None, None, None, None, None, 101.846593227005, None, None, 92.0919658219499, None, 116.765619702006, 116.433667440952]"
Cc1nncn1C,"[None, None, None, None, None, 87.064363714052, None, 91.3176197160858, None, None, 116.949479839077, 94.3754710730702, None, None]"
N#CN1CCCC1=O,"[None, None, None, None, None, None, None, None, 94.7438188559962, None, 96.9237851220212, None, 93.3193734260256, None]"
C=C/N=N/c1ccccc1,"[None, 69.4144180710266, None, 71.1808559059899, None, None, None, None, None, None, 112.266380172022, None, None, 113.070846709989, 111.389750098988, 111.274915951993, None, None]"
O=C1NC(=O)O1,"[None, None, None, None, None, None, 117.885095758033]"
CCC=C(CC)CC,"[73.7392100990225, 97.381239182972, None, 94.9596819519863, 75.4096390570141, None, None, 100.305431122937, None, None, 82.069392074036, None, 106.453764305037, 84.7444629410237, None, 99.5944634260199, None, None, None, None, None, None, None]"
CC[C@]1(C)CC1(C#N)C#N,"[88.6306261779856, None, None, None, None, None, None, None, None, None, 100.199382101991, None, None, 96.2316426949852, None, 98.9769945700094, None, None, 109.338423177995, None]"
CNC(=O)N(C)C(N)=O,"[None, None, None, 97.3191157920218, None, 95.7986614850083, None, None, 92.7521052900311, None, None, None, 95.3004193389821, None, None, 112.953502527035, None]"
CCC(CC)=NN(C)C,"[72.8494023369862, 86.141297974957, None, None, None, 53.9889918330207, 66.5736848279935, None, 99.8900201649871, None, None, 84.3855277930025, None, None, None, None, None, None, 93.9173895030139, None, None, None, None, None]"
N#Cc1cccnn1,"[None, None, None, None, None, None, None, None, 112.623432793012, 111.997806320023, 108.875949044914]"
OCCOC[C@@H]1CO1,"[97.4741105150229, 85.527594173044, 87.602138927014, 83.0345009160249, None, None, None, None, 104.697994123047, 94.1050146940396, None, 95.8984354160417, None, 94.1169373650452, None, None, 103.603618427028, None]"
C=COCCOC[C@@H]1CO1,"[None, 101.207161555979, 67.3963491269853, 85.5721473120028, 85.4886886149995, 82.2683124269975, None, None, None, None, None, None, 108.875949044986, 97.6705208319907, None, 95.0983614409929, None, 94.2669120159875, None, None, 103.653819147008, None]"
CC(=O)c1ccn(C)c1C,"[83.778099081038, None, 107.145279223039, None, None, None, None, None, None, None, 95.5664831550237, None, None, 117.240016506021, 117.918981244019, 92.6567239220222, None, None, 85.5464194430321, None, None]"
CC(=O)c1ccoc1C,"[84.7344227970134, None, 106.05278605398, None, None, None, None, 112.705008963021, None, 95.4171360130441, None, None, 117.991144779015, 118.397143102024, 85.5570870960408, None, None]"
O=C1C=CC2=C1CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 116.227844489008, 114.551767949995, 74.5053985880142, None, 98.66198505202, None, 95.2069204980041, None]"
COC1=CC(=O)CCC1,"[68.1029242610205, 104.520409075961, None, None, None, None, None, None, None, 100.617930605004, None, None, 112.356113959045, 91.9470112430306, None, 97.4000644530671, None, 88.0112747950512, None]"
COC(=O)/C=C/C(C)(C)C,"[94.0774042980023, None, None, 105.730873937008, None, 98.9939373130023, 69.8511643349584, None, None, None, None, None, 110.714550415017, 108.164981347997, 101.158843362994, None, None, None, None, None, None, None, None]"
CN1CCN(C(N)=O)C1=O,"[105.382606442031, None, None, None, 102.514262802996, 107.376830044061, None, None, None, None, 93.1336307620666, None, None, None, None, None, None, 115.069462875043, None]"
CNC(=O)NNC(N)=O,"[None, 98.3061874489909, None, None, None, 76.1055465379693, 100.776062872997, None, None, None, None, None, None, 93.4210298840187, None, None]"
Cc1ccc(CNO)cc1,"[102.839312465032, None, None, None, 97.0329716879952, 59.2989729910261, 64.8524276410232, None, None, None, 89.6396606500419, None, None, 110.999439501011, 110.959906434003, 83.2039283459895, None, None, 71.5805791390151, None, None]"
CN1COCN(C)C1=O,"[90.2163414210484, None, None, None, None, None, None, None, None, 92.8029335190454, None, None, 89.6823312620412, None, None, None, None, None, None]"
C=C(C)C(=C)OC(C)=O,"[None, 101.284972672032, 111.579257817009, None, None, 76.4418913619762, 95.2558661999876, None, 111.059052856038, None, 90.2364217090334, None, None, 112.130838228008, None, 97.8022977220147, None, None]"
CCN(C=C(C)C)CC,"[78.9851853390112, 61.2348382559896, 90.1259801249912, None, 95.1084015849675, None, None, None, 99.6208188039891, None, None, 88.1995274950039, None, 100.272173146021, 83.4354791670113, None, None, None, None, None, None, None, None, None, None]"
COC1(OC)CC=CCC1,"[None, 89.7651624500104, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.962208564009, None, 108.143018533017, 108.550899383022, 84.181587368018, None, 98.636884692012, None]"
CCC[C@H](C)OC[C@H](C)O,"[89.191619223996, 87.7508585599952, None, None, None, 88.587955566022, None, None, None, 100.109648315039, None, None, 97.0699947190087, None, 98.5120104010063, None, None, 100.269663110027, None, None, 95.6901024280326, None, None, 101.755604422021, None, None, 107.320981743024]"
c1cc(-c2ccon2)no1,"[None, None, 127.193564264002, None, None, None, None, None, None, None, None, None, 121.530923047995, None, None]"
O=C(O)C1(O)CCCC1,"[None, 109.473337613011, 88.0301000650393, 84.8454918900183, None, None, None, None, None, None, 102.552540852042, None, None, None, None, None, None, None, None]"
CN(C)C=C(C#N)C#N,"[76.7757261499894, None, 111.662716514013, None, None, None, None, None, 91.6646321930301, None, None, None, None, None, 106.19836814204]"
N=C1CCCN1CC(=O)O,"[None, None, None, None, None, 85.9543002929654, 89.7563773240326, None, 113.364520921996, None, 102.33542273802, 92.9667133680243, None, 96.9256676490164, None, 91.4958322719926, None, 87.4088661550026, None, None]"
C[C@H](C#N)O[C@H](C)C#N,"[None, None, None, None, None, None, None, None, 103.351359808987, None, None, None, None, None, None, None]"
CC1C=COC=C1,"[64.0241157609743, None, None, None, None, None, None, 100.952392902016, None, None, 72.7044477579955, None, None, None, None]"
CC(C)/C=C1\CCCC1=O,"[68.0420558880315, None, 98.7755641810186, None, None, None, None, None, None, None, None, None, None, 77.3185214350101, None, None, None, 108.18443412702, None, None, 96.1237111470437, None, 89.6308755240284, None]"
CC(=O)N/C(C)=C\C(N)=O,"[89.402462247963, None, None, 117.769634101968, 107.556925126999, None, None, 103.303041616002, None, 96.6778015940002, None, None, 101.119937805021, None, None, None, None, None, None]"
CCc1nc(=O)cc(C)[nH]1,"[83.51454530099, 96.4757436959753, None, None, None, None, None, 105.445357341979, None, None, 99.4595489910039, None, None, 90.3261554959851, None, 114.125061830002, None, None, None, None]"
COc1cc(C)on1,"[73.1688044178932, 108.469950722012, None, None, 112.333523635031, None, None, None, None, None, None, 120.89149137704, 90.4535398230202, None, None]"
O=c1[nH]cccc1O,"[None, None, None, None, None, None, 120.50557334198, None, 90.1015072740173, 113.582894054016, 114.508469828997, 112.8261182, 86.9664723100138]"
C=CC(=O)OC1CCCC1,"[None, 103.616168607032, None, None, 93.6927412809747, None, None, None, None, None, 110.709530343029, None, 111.948860618039, 95.061338410015, None, None, None, None, None, None, None, None]"
C=CNC(=O)NCC,"[None, 107.403812930993, 84.5248347910075, None, 96.7574952369773, 92.1151836549627, None, 111.398535225002, None, 109.553031256024, 89.4539179860115, 101.137508057012, None, None, 101.016398819997, None, None]"
CNC(=O)CCC(=O)NC,"[98.7247359520043, 101.660850563011, None, 91.207178132008, 85.7007866569991, None, None, None, None, 91.9796417110195, None, None, 107.983003738029, 91.8102142809836, None, None, None, None, None, None, None]"
C[C@H](O)[C@@H]1NC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.597222807985, None, None, None, 105.361898645012, None, 108.641888188006]"
CC[C@]1(C(=O)O)CCCO1,"[91.1513298309706, None, None, None, 111.060307874, None, None, None, None, None, 99.6772946139892, None, None, 98.5377382700127, None, None, 98.5333457069881, None, 96.9181375409998, None, 93.8759739090115, None]"
N[C@@H]1CC[C@H](O)[C@H](CO)C1,"[None, None, None, None, None, None, None, 96.4136203049894, None, None, 99.3189869750021, None, None, 99.5731281200025, None, 97.8769712930045, None, None, 104.713054339009, None, 92.6586064490174, None, 104.323998758993, 96.7531026740241, None]"
COc1cc(C(N)=O)on1,"[75.9235689280007, 109.115657482951, None, None, 106.156952548002, None, None, None, None, None, 98.7605039649853, None, None, 122.289581429006, None, None]"
Cc1c(CN)o[nH]c1=O,"[112.892634154046, None, None, None, None, None, None, None, None, 88.6563540469206, None, None, 74.5788171410072, None, 99.6923548299868, None, 87.2777167740127]"
C=Cc1ccc(CC)nc1,"[None, 115.956133091909, None, None, None, 98.3300327909664, 78.7210040499648, None, None, None, 109.053534092001, None, 101.745564278011, 109.648412623997, 111.56482511001, None, None, 100.265898056001, None, None, 105.489282972011]"
CC(=N)CCCCC(C)=N,"[91.4519066419965, None, 91.3690754539916, None, 88.7040447310142, None, None, None, None, 92.0637279170212, None, None, 89.0240743210266, None, None, 94.6773029020215, None, None, None, None, None, None, None, None, None]"
CC(C)(C)C(C)(C)C(=O)O,"[84.6076659789767, None, None, 69.6528714909953, 78.1587559859932, None, 89.181579080057, None, 109.617037174005, 99.8774699850188, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.884605354015]"
C=C/C=C/C=C(C)C,"[None, 116.626940212999, None, None, None, 98.5534259949731, None, 110.233251012019, None, None, 108.624945445013, 106.056551108006, None, None, None, None, None, None, None]"
C=CC1(C)CC1,"[None, 105.777937111996, None, None, None, None, 109.056044127995, None, 104.877461697004, 98.3413279529914, None, None, None, None, None, None]"
CN1CCC(C)(C)C1,"[78.2629224800156, None, None, None, 85.3449890540413, None, None, None, 90.3995740490138, None, None, 89.0623523699657, None, 96.3182389370519, None, None, None, None, None, None, None, 89.5982450559681, None]"
Cc1cnc(N)nc1NN,"[None, None, None, None, 111.903052461012, None, None, 89.310845934016, 67.8280753190011, None, None, None, None, 105.585919358053, 104.130098478019, None, 75.7817518940377, 84.2914014430261, None]"
C[C@H](C(=O)O)C(C)(C)N,"[None, None, None, 109.905063804991, None, 81.4236853130254, None, 86.093607291006, 99.9628112090174, None, None, None, None, None, None, None, None, None, None, 99.0278227990238, None]"
C/C(=C\CO)CCO,"[None, None, 96.0615877560221, 79.2261487949379, 96.9156275050061, 74.044806982, 96.2667831990035, 87.4728720730194, None, None, 107.549395019018, 78.8220329989951, None, 103.230250572008, 88.3024389710294, None, 92.6284860170222, None, 104.411850019021]"
CC(C)[C@H](CN)C(=O)O,"[86.9758849450257, None, None, None, 85.7886379170269, None, None, 109.970952250003, None, None, None, 93.1141779830087, None, None, None, None, 90.304820190039, None, 98.6299820930295, None, None]"
CC(C)[C@@H]1NC(=O)NC1=O,"[88.7128298570277, None, None, None, None, None, None, None, None, None, None, None, None, 95.2477085830438, None, None, None, None, 107.32851185104, 121.54159070104]"
Cc1n[nH]c(=O)nc1NN,"[103.611776044043, None, None, None, None, None, None, 91.3402100400288, 76.2768564950005, None, 89.4357202250217, None, None, 104.106880645041, 76.1538647310256, 87.3197598770492, None]"
N#CC12CC1C2,"[None, None, None, None, None, None, None, None, None, 114.483369468989, None, None]"
C/C=C\OCC(C)C,"[104.617045462002, None, 99.0391179609953, 62.0016542539798, None, 89.1050229820006, None, 84.6070384700139, None, None, 109.830390234002, 106.74304595402, 94.3767260909956, None, 96.1619891960184, None, None, None, None, None, None]"
CC/C=C(/C)CO,"[74.4238224180419, 97.8650486219989, None, 98.592959062016, 93.6939962990072, 81.4330979480017, 100.435325486037, None, None, 82.5030007930113, None, 105.77228953101, 87.8581625990097, None, None, 79.1960283630139, None, 103.719080083022]"
CC/C=C(/C)C=O,"[72.1233744240001, 98.3739584209982, None, 100.656836163013, 94.3108376460193, None, 100.64993356403, None, None, 79.1627703860265, None, None, 89.7858702470295, None, None, 90.1065273460403]"
NC1=NN=NC1=C(N)N,"[112.390626953994, None, None, None, None, None, 114.861129886999, None, None, 82.0631169840162, None, 78.7774798600006, None, None, None]"
CNCCCNCCCN,"[82.0160538089566, 82.5971271429877, 80.4284560389343, 80.4240634760524, 81.8359587259833, 81.9940909940121, 80.5514478029804, 80.9298357299882, 86.3031952969049, 91.333934950009, None, None, 92.2425679819978, 89.9659653300385, None, 97.5876896440215, None, 90.0111459780314, None, 91.6075288739959, 89.9910656900108, None, 97.6937386650034, None, 90.2150864030159, None, 97.885756419018, None]"
CCO/C=C/C(C)C,"[None, 64.242488892958, 100.627970749014, None, 102.431431614991, 74.6371754780026, None, 101.447497502907, None, None, 95.9467536089911, None, 108.059559835907, 111.914347622984, 82.439622383993, None, None, None, None, None, None]"
C=CCN(CC#N)CC#N,"[None, 95.1742900300152, 73.3558021000274, 74.9816779189889, None, None, None, None, None, 110.147282279022, None, 108.394022133025, 81.5234592440232, None, 82.5927345800345, None, None, None]"
CCO/C=C\CC(C)C,"[87.9115008640177, 61.6295414169918, 99.4363311580268, None, 103.562202833026, 70.7535222770343, 88.2886337729929, None, 101.453772593034, None, None, 93.9362147730377, None, 106.694100252037, 109.688573200039, 87.1289971410315, None, 95.4547865530204, None, None, None, None, None, None]"
NNc1ccnc(NN)n1,"[None, 88.1819572430126, None, None, None, None, 91.6012537840118, 72.2852717460194, None, None, 80.8319443260213, None, 75.2584093880393, 115.727719816022, None, 79.1106871390154, 79.4696222870365, None]"
C=Cc1nccn1C,"[None, 120.814935278984, None, None, None, None, 75.9091362210015, None, 110.976221667927, None, None, 115.090170671955, 118.60045601801, 94.0033582360109, None, None]"
C=Cn1ccnc1CCO,"[None, 94.1872183730104, None, None, None, None, 112.489773375993, None, 99.0736309559795, None, 111.134981444989, None, 108.405944803995, 118.65693182801, 116.140620738014, 89.1533411749856, None, 93.8069479190074, None, 108.810688109008]"
CC(C)CC(=O)C=O,"[88.2114501660095, None, 79.6478348430146, None, None, 72.6962901410161, None, None, None, None, 94.9904298930157, None, None, None, None, None, None]"
C=CC(=O)C=O,"[None, None, None, None, None, 110.289099313021, None, None, 84.0830684550171]"
C/C=C/C(C)=N\NC(N)=O,"[100.693859193991, None, 112.487890848998, None, None, None, 81.6163305760028, None, None, 83.7850016800205, None, None, 104.281955655992, None, 85.3976998100152, None, None, 90.6474401039944, 112.778427516014, None]"
CC1=NN(C(N)=O)[C@H](C)C1,"[106.687197652983, None, None, 86.0973723450322, 102.967324301029, None, None, None, None, None, 84.2606535020324, None, None, 114.522902536032, None, None, 101.740544206023, None, None, 80.6694194950393, None]"
CC(C)[C@@H]1COC(=O)N1,"[89.4156399370011, None, None, None, None, None, None, None, None, None, None, None, 95.8714525290385, None, None, None, None, 95.1416595620262, None, 105.983132555013]"
CC(C)C[C@@H]1COC(=O)N1,"[87.0091429220131, None, 86.940116932009, None, None, None, None, None, None, None, None, None, None, 94.8322976250225, None, None, None, 98.3011673770036, None, None, 95.2778290150034, None, 105.958659704003]"
C/C(C=O)=N\O,"[None, 93.2246195670152, None, None, 66.6201204939833, 89.5700071510394, None, None, None, 81.3057136210379]"
C=C1CCC(C(C)=O)CC1,"[None, None, None, None, 81.5435395320082, 84.5003619400336, None, None, None, None, 110.280314187043, None, None, None, None, None, 86.7135861830102, 94.579411498019, None, None, None, None, None, None]"
C[C@H](N)C[C@H](N)CC(=O)O,"[None, None, None, None, None, None, 100.007991857046, None, None, 105.398294167027, None, None, None, 103.628091278038, None, 99.7858536710361, None, None, 106.101104247036, None, 94.9778797130117, None, 115.212534927039]"
C=C[C@](C)(N)C(=O)O,"[None, None, None, None, None, None, 110.196855490004, 108.528936568042, None, 108.582274833014, 101.792627453035, None, None, 102.475984754021, None, None]"
C1=COc2ncccc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.742659502997, 111.67401167602, 106.621936717005, 113.210153707994, 110.666232221996, 73.2284177729924, None]"
C1NCN2C[C@H]12,"[None, None, None, None, None, None, None, 87.0894640740243, None, 88.8238989500326, 89.6271104700379, None, 104.053542380033, None, None]"
CC1(O)COCOC1,"[92.3699523090328, 102.139639929908, None, None, None, None, None, None, 101.394159238042, None, None, 109.10875488404, None, None, 95.2244907500311, None, None, None]"
CCC(=O)[C@H](C)OC,"[83.2911520969833, 82.7063137089974, None, None, None, None, 83.3633156320151, 100.278448236041, None, None, 88.1166963070347, None, None, 100.597850317019, None, None, 95.5865634430087, None, None]"
Cc1cnc2ncnn2c1,"[107.484134083004, None, None, None, None, None, None, None, None, None, None, 90.4290669720107, None, None, 105.486145427019, 115.681911659031, None]"
CCCCC[C@H](O)C=O,"[88.8954349760661, 87.6328868680077, 88.3419720380366, 89.214209548046, None, None, None, None, None, None, None, 96.3201214640471, None, 98.0376135970626, None, 97.6334978010485, None, 97.8587735320504, None, None, 106.837172304068, 91.1450547410578]"
CCCCCC(=O)CO,"[88.4536686400043, 87.6793225339975, 88.2120776749722, 82.789772405965, 87.3555278899946, None, 83.4329691309819, 91.4136285929861, None, None, None, 96.0120145450046, None, 97.312840702002, None, 97.8412032799878, None, 89.4363477339845, None, 78.5565966919875, None, 105.400804202985]"
Cc1ccc2ccoc2c1,"[102.875707986975, None, None, None, None, None, None, None, None, None, None, 89.0629798789997, None, None, 111.433048220022, 111.707897162005, 118.495662015025, 117.372420905007, 113.490022722]"
CC12CCC(C1)C2,"[99.9948141680079, None, None, None, None, None, None, None, 100.033092217018, None, None, None, None, None, None, 107.024169986024, None, None, None, None]"
CCOC1=CCCC1,"[89.6302480149587, 61.8937227059669, 105.983132555013, None, None, None, None, None, 101.418632089016, None, None, 95.4943196199206, None, 118.446716313006, 84.7155975269182, None, 95.2997918300193, None, 86.6188323239284, None]"
C=CC1(C=C)CCCCC1,"[None, 81.8190159829904, None, None, None, None, None, None, None, None, 109.392388952037, None, 105.412726874026, None, None, None, 98.2691644180487, None, 96.9852810040443, None, 97.4828956410363, None, None, None, None, None]"
CCc1ccc(C)c(N)c1,"[78.6463304790106, 100.549532123927, None, None, None, 104.071112632025, None, 106.185817962, None, None, 100.187459431021, None, None, 87.0436559169973, None, 111.503956737021, 110.437191437039, 89.4181499730304, None, None, 91.3797431070003, None, 111.182672129012]"
CCCCOCCC(C)C,"[88.97638363704, 88.382760123005, 85.5664997310171, 85.6807063690141, 85.8796267220112, 85.2044270380038, 86.3753588320081, 86.9714923820368, None, 100.243307732058, None, None, 96.8039309030384, None, 98.2848521430448, None, 93.4235399200123, None, 92.8625468740376, None, 98.0796567000278, None, 94.1376451619929, None, None, None, None, None, None]"
CCCOCCC(C)C,"[90.2113213489897, 85.4215451519907, 85.900962027993, 85.5162990110011, 85.2144671819785, 86.3665737059946, 86.9457645130304, None, 99.9747338800229, None, None, 98.0821667360215, None, 93.654463232, None, 92.8606643470067, None, 98.0451437050079, None, 94.0905819870404, None, None, None, None, None, None]"
CCc1cn[nH]c1,"[79.5242155700414, 108.034459476006, None, None, None, None, None, 100.033719726017, None, None, 88.1192063430283, None, 114.953373710051, 110.12594697304, 118.18504506006]"
CCCCCc1cn[nH]c1,"[89.1853441340118, 87.7238756730277, 88.1116762350117, 78.3802666630403, 108.645653242032, None, None, None, None, None, 100.359396897051, None, None, 96.0302123060657, None, 97.5079960010086, None, 98.1147972040818, None, 88.7661681220357, None, 115.208769873013, 107.628461153032, 118.416595881046]"
CC(C)(N)C(C)(C)C(=O)O,"[79.1025295219646, None, 85.2056820560006, 65.7365878220024, 78.3595588659856, None, 88.8985725209868, None, 109.954009507011, None, None, None, None, None, None, 97.8217505010012, None, None, None, None, None, None, None, 110.867035102024]"
CC#C[C@H](C)C(=O)O,"[126.857219440031, None, None, None, None, None, 110.196227981005, 90.6712854460055, None, None, None, 101.456282629028, None, None, 112.490400885027]"
Cc1ccc(C)c(N=O)c1,"[103.230250572043, None, None, None, 105.06006681606, None, 53.9005130640301, None, None, None, 90.2395592540968, None, None, 110.805539220036, 111.399162734036, 88.5879555660576, None, None, 112.872553866061]"
COc1ccccc1N=O,"[61.6151087100283, 101.547898943046, None, None, None, None, None, 50.9618884170301, None, None, 97.168513632081, None, None, 111.043365131042, 110.756593518053, 112.137113318063, 112.977975378045]"
CCCOCCOC,"[90.2201064750032, 85.7365546699801, 85.3167511490056, 86.4230495159947, 82.5293561710161, 85.4886886149995, 83.9249361869883, 99.9985792220341, None, None, 98.1355050010295, None, 93.9311947010147, None, 94.8429652780313, None, 94.8705756740329, None, None, None, None]"
COCCCOC,"[85.8457412359898, 85.5627346769909, 86.8321853839961, None, None, None, 95.3474825140059, None, None, 93.4291875009981, None, 99.3396947719141, None, None, None, None, None, None]"
CC(=O)O[C@@H]1CCC1=O,"[96.3351816800091, None, None, None, None, None, None, None, None, 97.2118117530074, None, None, None, 101.083542283006, None, 92.3072014090129, None]"
O=C1CC[C@@H]1O,"[None, None, None, None, None, None, 92.8951773419909, None, 101.610022333996, None, None, None]"
C=CC1(C=C)CC1,"[None, None, None, None, None, None, None, 109.100597267025, None, 104.627713115011, None, None, None, 107.961668432011, None, None, None]"
C[C@H](N)c1ccccc1O,"[None, None, None, None, None, None, None, None, None, None, 101.065344522016, None, None, None, 101.989665279037, None, 110.435936419007, 111.97458848701, 110.812441819019, 113.057669021022, 92.3172415530232]"
CC(C)OC(=O)CCCN,"[88.7159674019841, None, 95.6336266179969, 101.948249685034, None, 93.9123694309909, 86.3195105310064, 82.4000893170215, 87.7803514830278, None, None, None, 97.0285791250063, None, None, None, 93.2177169679969, None, 97.3567663319981, None, 89.2901381369969, None, 97.987412877011, None]"
OCOOCO,"[103.079020902997, 79.1144521930058, None, None, None, 105.375076333979, None, None, None, None, None]"
O=CC(=O)c1ccco1,"[None, 73.6162183349764, None, None, None, None, None, None, None, 85.2652954110285, 118.154924628029, 119.019004521024, 117.706883202019]"
CC1=CC(=C(C)C)CCC1,"[101.157588344997, None, None, None, 96.4387206649974, None, None, None, None, None, 81.8315661630301, None, None, 106.407328639012, None, None, None, None, None, None, 85.5288491910051, None, 97.3925343450148, None, 80.6920098190179, None]"
C=CCC(=O)N(CC)CC,"[None, 96.1990122269962, 70.9825630619554, None, 92.031724957995, 90.2659146319589, 81.8441163429984, None, None, 109.317715381012, None, 105.760994369003, 81.7085743989839, None, 91.2598888880176, None, 100.395792418994, None, None, None, None, None, None, None]"
COC(=O)[C@H](C)C(C)=O,"[92.6266034899912, 99.8824900570061, None, None, None, None, 85.905354590982, None, 98.4787524240189, None, None, None, 99.9408483940015, None, None, 94.947131772018, None, None]"
NC1=NC(=O)[C@@H]2CC[C@H]12,"[115.03620489802, None, None, None, None, None, None, None, None, None, 108.346331449003, None, None, 98.2114335900161, None, 98.6657501060105, None, None]"
CC1(C=O)N=N1,"[105.803037472004, None, None, None, None, None, 94.947131772018, None, None, 90.6995233510056]"
C#C/C=C/C=C/CO,"[None, 138.88593946098, None, 118.279171410001, None, 98.26414434599, 73.0520877439739, 124.046606628993, 100.72460713502, 109.08616455999, None, 108.181296581992, 71.736828880013, None, 103.582910630009]"
CC(C)(C)[C@H](N)C(=O)O,"[84.2481033219927, None, None, None, None, None, None, 108.778057641019, 98.838942590037, None, None, None, None, None, None, None, None, None, 99.039745470065, None, None]"
Cc1c[nH]c(C)c1C(=O)O,"[110.210660688005, None, None, None, 113.311182656953, None, None, None, 109.767639333982, None, 90.7967872460097, None, None, 118.623046342025, 99.5706180840088, 87.0323607549901, None, None, 112.740149467039]"
CC1=CC[C@H](C)O1,"[109.303282673977, None, None, None, None, None, None, 88.1380316130165, None, None, 116.678395951012, 82.0794322180106, None, None, 101.676538288007, None, None]"
CC[C@H](C)[C@H](C)[C@H](C)O,"[87.829924693974, None, None, None, None, None, None, None, 99.3378122449902, None, None, 95.5878184610055, None, None, 99.197250229024, None, None, None, 98.1706455050121, None, None, None, 99.8818625480077, None, None, 103.532082400995]"
CC(C)N1NC1(C)C,"[85.8206408760175, None, 70.3161485039972, None, None, 93.8345583150447, None, None, None, None, None, 91.9928194000219, None, None, None, 82.5099033920296, None, None, None, None, None, None]"
C=C[C@H](O)CC(=C)C,"[None, None, None, None, 98.5923315530175, None, 98.8502377520084, 109.553031255917, None, 108.889754243022, None, 105.039986528004, 88.2585133409977, None, 111.442460854998, None, 88.4963392520036, None, None]"
C=C[C@](C)(O)CC(=C)C,"[None, None, None, None, None, 99.7940112879798, None, 98.1963733740185, 111.325116672009, None, 109.450747288997, 101.855378353019, None, None, 107.333531922992, 90.373218671009, None, 111.661461496016, None, 88.1512093020189, None, None]"
C=C(C)C[C@H](O)C(=C)C,"[None, 97.460305317022, 96.8227561730266, None, None, None, None, 100.45226822903, 110.248311228017, None, 88.0144123400432, None, None, 86.2511120500364, None, None, 102.904573401045, 109.022786151043, None, 88.0715156590417, None, None]"
C=CCC(C)(C)CC(C)=O,"[None, 100.781082944985, 72.7094678300185, 85.459823201001, None, 80.2452234110045, 83.7241333069602, 84.0460454240035, None, 109.748186555031, None, 104.724977010015, 87.0411458810393, None, None, None, None, None, None, None, 91.0986190749967, None, 95.2470810740097, None, None]"
O=C(O)CNCC(O)O,"[None, 109.897533696975, 84.7557581029595, 78.9199244029976, 86.1563581909903, 85.1837192410204, 100.938587703979, None, None, 76.4582065960063, None, 96.3358091889719, 93.9701002589522, None, 95.2621412899717, None, None]"
N#Cc1cccnc1C#N,"[None, None, None, None, None, None, None, None, None, None, 113.266002009031, 113.531438316003, 107.659209094026]"
CC(C)(O)[C@](C)(O)C(=O)O,"[86.8485006180263, None, 98.4988327120039, None, None, None, None, None, 112.877573938013, None, None, None, None, None, None, 107.642893860031, 101.716071355014, None, None, 106.556675780992, None]"
CCCCC(=C=O)CC,"[None, 87.3950609569661, 76.8598123559911, None, None, None, 86.6294999769728, 78.1813463100075, 100.200009610989, None, None, 96.2655281810066, None, 96.8786044739926, None, 88.2095676390142, None, 88.0677506050156, None, 99.8969227640054, None, None]"
CC1(N)COC(C)(C)OC1,"[87.211200820038, 89.3949321400177, None, None, None, 85.137283574995, None, None, None, None, 100.61793060504, None, None, 101.091072391022, None, None, None, 99.7055325190249, None, None, None, None, None, None, None]"
NC(CO)(CO)C(=O)O,"[83.152472607941, 66.9188147779782, None, None, None, 85.6054052890259, None, 109.805289873922, 106.279316802978, None, None, None, None, None, None, None, None]"
Cc1nocc1C(=O)O,"[112.683673657039, None, None, None, None, None, None, None, None, 93.2252470760493, None, None, 117.563811150024, 114.698605056052]"
C[C@@H]1OC(=O)C(=O)C1(C)C,"[None, None, None, None, None, None, None, 73.6312785510097, None, None, 100.93670517702, None, None, None, None, None, None, None, None, None]"
CCC(CC)C1OCCO1,"[None, 87.0982491999664, None, None, 84.0636156759948, None, None, None, None, None, None, None, None, None, None, 96.2799608880059, None, None, None, None, None, 91.4073535030019, None, None, None, None]"
CO[C@@H]1CCCCC(=O)C1,"[84.4978519040399, None, None, None, None, None, None, None, None, None, 95.7572458910058, None, None, None, 96.2090523710065, None, 96.5479072310071, None, 95.7628934720272, None, 90.3562759280161, None, 91.9827792560116, None]"
COCC1CCC(=O)CC1,"[84.7181075630189, 85.8256609480405, 85.4968462319789, None, None, None, None, None, None, None, 95.5307151420427, None, None, 93.9029567960147, None, 97.1986340640406, None, None, None, None, None, None, None, None]"
O=C1CC2CC(C1)C2,"[None, None, None, None, None, None, None, None, None, 89.9490225870099, None, 101.965192428027, None, None, None, None, None, None, None]"
CC(=O)C1(O)CCCC1,"[86.8315578749977, None, 80.6449466439941, 86.6684055350173, None, None, None, None, None, 94.6641252130548, None, None, 104.622065534025, None, None, None, None, None, None, None, None]"
Cc1ccc(CCCO)o1,"[111.98651115798, None, None, None, 108.579137288022, 73.1512341660089, 86.070389457922, 94.4394769910156, None, None, 86.0766645480131, None, None, 118.024402756038, 118.026912792032, 81.6633937510266, None, 96.5184143080459, None, 91.8215094430264, None, 102.692475359046]"
N#CCCN1CCC1,"[None, None, 76.3151345440108, 83.1600027160647, None, None, None, None, 92.1735419920293, None, 91.6822024450214, None, 93.7573747080256, None, 100.95678546504, None, None, None]"
CC/C=C/C=C/C(=O)O,"[69.2832686900011, 101.674028252013, None, 118.427891042982, None, 108.645025732998, None, 110.587166088017, 100.605380425036, None, None, 76.2912892020354, None, 107.151554313023, 108.759859880029, 109.326500507025, 112.278302843028, 112.745169539026]"
OC[C@H](O)[C@@H]1CO1,"[98.0721265919755, None, None, None, None, None, None, 105.985015082008, 94.0416362850213, None, None, 106.623191735002, None, 103.220210427997, None]"
CCC(=O)c1cccn1C,"[84.8360792549707, 84.6566116809958, None, None, None, None, None, None, 84.3095992040158, None, 100.342454154022, None, None, 89.9396099520337, None, 116.557286714032, 117.934668969015, 117.404423864034, 93.7605122530176, None, None]"
CCC(O)(CC)CC#N,"[None, 85.2853756989778, 97.9390946839903, None, None, 80.0387729499907, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.8236413160288, None]"
CC1=CC(C)(C)CC1=O,"[109.059809182021, None, None, 69.7018171930144, None, None, None, None, None, 89.6716636089968, None, None, None, None, None, None, None, None, None, 91.6790649000293, None]"
CC1=CC=NC(=O)[C@@H]1C#N,"[105.464182612039, None, None, None, None, None, None, None, None, None, 84.5392674980067, None, None, 112.974837833017, 100.469838481021, None]"
NC(=O)C1(N)CCCC1,"[102.311577396008, None, 80.5200723529883, 80.4598314889977, None, None, None, None, None, 114.212913089994, None, 98.1311124380406, None, None, None, None, None, None, None, None, None]"
CC1(C)CC=CC1=O,"[77.5381495849906, None, None, None, None, None, None, None, None, None, None, None, None, None, 83.1380399010131, None, 110.757221027016, 114.868659995015]"
C[C@@H]1CC[C@](N)(C(=O)O)C1,"[None, None, None, None, None, None, None, 110.203758088986, None, None, 100.27656570901, None, None, None, 94.9640745150109, None, 95.5715032270111, None, 98.9669544259991, None, None, 96.1965021910026, None]"
O=C1CCCN1C[C@@H]1CO1,"[None, None, None, None, None, 94.6352597989493, None, None, None, None, None, 93.8282832250249, None, 96.3690671659949, None, 92.26202076102, None, 91.3176197160145, None, None, 103.067098232027, None]"
O=C(O)[C@@H]1CC12CCC2,"[None, 111.544117313027, None, None, None, None, None, None, None, None, 111.790100841012, None, 107.432678345027, None, None, None, 98.712185772036, None, None, None]"
N[C@@H]1CC12CC2,"[None, None, None, None, None, None, None, 93.9167619939977, None, None, 105.272164858007, None, None, None, None, None]"
N[C@@H]1CC12CCCC2,"[None, None, None, None, None, None, None, None, None, 94.1326250900056, None, None, 108.928032291997, None, None, None, None, None, None, None, None, None]"
C=CC1(O)CCC1,"[None, 96.6627413780025, 83.9261912049851, None, None, None, None, 108.232124811006, None, 107.332904414029, 101.78823489001, None, None, 98.7040281550209, None, None, None]"
N[C@@H]1CC12CCC2,"[None, None, None, None, None, None, None, None, 94.1821983010231, None, None, 108.554664437048, None, None, None, 98.1499377080287, None, None, None]"
NC(=O)[C@@H]1CC12CCCC2,"[98.1493101989946, None, None, None, None, None, None, None, None, None, None, 108.993920737009, None, None, 104.848596282988, None, None, None, None, None, None, None, None, None]"
N[C@@H]1CC12CCCCC2,"[None, None, None, None, None, None, None, None, None, None, 94.2819722320209, None, None, 107.024797495022, None, None, None, None, None, 97.1459233079954, None, None, None, None, None]"
O=C(O)[C@@H]1CC12CC2,"[None, 111.27993602398, None, None, None, None, None, None, None, 113.126067501992, None, 106.327634995999, None, None, None, None, None]"
NC(=O)[C@@H]1CC12CC2,"[100.495566349992, None, None, None, None, None, None, None, None, 111.464423670014, None, None, 105.724598846988, None, None, None, None, None]"
O=C(O)[C@@H]1CC12CCCC2,"[None, 111.146276606997, None, None, None, None, None, None, None, None, None, 111.702877090018, None, 107.474721448028, None, None, None, None, None, None, None, None, None]"
CCOC(=O)C1CC(O)C1,"[92.3203790980153, 92.706297133004, 102.762128858048, None, 94.9992150190292, None, None, 99.6747845780312, None, None, 101.474480390017, None, None, 98.9349514670442, None, 93.1229631090222, None, None, 95.4554140620188, 103.346967246034, None, None]"
CCC1(C(=O)O)CCCC1,"[91.6119214370205, 75.7754768039822, 90.3142328250152, None, None, None, None, None, None, None, 101.054049360009, None, None, 97.8738337480124, None, 111.602475650022, None, None, None, None, None, None, None, None]"
C=CCCC[C@H](C)C=O,"[None, 98.8540028060346, 74.0604947069961, 88.5728953500243, None, None, None, None, 109.515380716048, None, 105.458535031018, 83.4630895630486, None, 97.2513448200502, None, 97.6140450220262, None, None, 99.7632633470218, None, None, 87.5808036210322]"
CC[C@]1(C)CCCCC1=O,"[87.9974695970147, None, None, None, None, None, None, None, None, None, 99.8900201650228, None, None, 95.3801129819949, None, 99.3422048080148, None, None, 96.5937153879984, None, 96.6752915580065, None, 97.0605820839968, None, 90.0230686490013, None]"
CC(C)C(=O)C1CCCC1,"[79.2474841010267, None, 80.9624661980128, None, 79.3472580319888, None, None, None, None, None, None, None, None, 85.9536727840026, None, None, None, 84.2418282320086, None, None, None, None, None, None, None, None]"
CO/C(C)=C1\CCCC1=O,"[58.9463129330248, 98.4341992850244, 101.229124370995, None, None, None, None, None, None, None, 95.5765232990341, None, None, 87.7866265730476, None, None, 82.8380905990214, None, 95.9530286990466, None, 89.9810255460361, None]"
CCCCOC[C@H](O)CC,"[88.9719910740154, 88.4611987479853, 86.096117326964, 85.9361025319757, 89.3836369779749, None, None, None, 91.1689000829619, 100.283468307993, None, None, 96.7869881600099, None, 98.2647718549885, None, 93.8678162919964, None, 95.5746407720031, None, None, 105.585919358017, 98.555308522004, None, 100.317353794014, None, None]"
C=CC(=O)N(C)CCO,"[None, 96.8685643300179, None, None, 89.830423386024, None, 81.2624155000046, None, 110.612893957023, None, 106.584286177029, 91.3276598600248, None, None, 92.2915136840168, None, 90.5351159930283, None, None]"
CNCCN(C)CCO,"[82.280235098003, 81.5102815550208, 72.774101256998, 77.7885256760362, 77.2978136380267, 79.9415090549866, 80.580940726013, 97.0474043949944, 91.6796924090278, None, None, 92.4760013299078, 86.569886622052, None, 88.6607466100165, None, 92.4132504299949, None, None, None, None, 91.5818010050252, None, 105.321110560008]"
CC(C)OC[C@@H]1COCO1,"[86.0829396379973, None, 86.1369054120037, 86.7801021370206, None, None, None, None, None, None, None, None, None, 93.4072246860179, None, None, None, 93.9920630740038, None, None, 94.6082769120174, None, 92.4923165640092, None]"
CC(C)[C@@H]1OC[C@@H](C)O1,"[89.9283147900265, None, None, None, None, None, None, None, None, None, None, None, 96.6112856400254, None, None, None, None, 94.0686191720245, None, None, 101.596217136031, None, None]"
CC(C)OC(CO)CO,"[86.1350228850085, None, 87.3649405250422, 89.4325826800297, 85.3870321570065, None, None, None, None, None, None, 94.2016510800453, None, None, None, 97.5613342660167, None, None, None, None, None, None]"
C=C[C@H](O)CC(C)=O,"[None, None, None, None, 84.6704168789966, 85.530731718036, None, 107.912722730028, None, 107.876954717011, None, 106.53534047501, 91.0584584990267, None, 93.3256485160098, None, None]"
COC1OCCCO1,"[91.2291409470239, None, None, None, None, None, None, None, 95.9442435730331, None, None, 96.3125913559948, None, None, 99.6321139660319, None, None, None]"
Cn1c(C(=O)O)c[nH]c1=O,"[75.7541414980004, None, None, None, 111.831516435014, None, None, None, None, None, 93.8358133330772, None, None, None, None, 86.7142136920086]"
CN1C=C(C(=O)O)NO1,"[49.2902044409703, None, None, 91.8171168800375, None, None, None, None, None, 90.2050462590056, None, None, 91.6960076430222, 88.6074083450085, 59.450202660001]"
O=C1OCCN1CO,"[None, None, None, None, None, 94.5888241329952, 93.2810953770153, None, 94.5442709940007, None, 91.5416404290196, None, 93.4768781850204, None, 103.979496318006]"
CCCC[C@@H]1O[C@@H]1C(C)=O,"[89.1633813190316, 88.0470428079965, 86.5171758660067, None, None, None, None, 85.5526945330163, None, None, 100.294135961001, None, None, 96.9162550140045, None, 97.3793566560124, None, 95.4215285759973, None, None, None, 93.2961555930129, None, None]"
CC[C@]1(C(C)=O)CO1,"[87.6749299709729, None, None, 86.5284710280139, None, None, None, None, 99.8548796610045, None, None, 96.9470029549982, None, 94.2154562780104, None, None, 102.094459282022, None]"
Cc1cnnc(N(C)C)c1,"[103.376460168995, None, None, None, None, 98.489420076992, 78.0715322349637, None, None, None, 90.9455068790266, None, None, 108.175021492008, 89.9189021550146, None, None, None, None, None, 109.097459721997]"
Cc1ccnnc1N(C)C,"[98.8991834539919, None, None, None, None, None, 95.0927138599714, 73.9456605600007, None, None, 89.4457603690321, None, None, 110.557673164985, 108.260990225005, 90.8689507810058, None, None, None, None, None]"
Cc1cc(C)c(N)nn1,"[101.891773874998, None, None, 104.110645698961, None, 108.036969512, None, None, None, 90.5991219110094, None, None, 110.503079882015, 90.3343131130002, None, None, 95.3901531260052, None]"
Cc1cc(C)c(NN)nn1,"[101.930051924009, None, None, None, None, 87.7527410869905, 62.9661355870059, None, None, None, 90.6279873250078, None, None, 110.637366807997, 90.3255279870224, None, None, 72.7521384420178, 82.4879405770137, None]"
CN(C)c1cccnn1,"[78.1662860940099, None, 98.7542288749655, None, None, None, None, None, None, None, None, None, None, None, None, 108.859633810991, 110.417738658017, 108.798137929004]"
OCCN(CCO)C1CC1,"[95.3336773160051, 80.3443698330039, 77.282125912995, None, None, None, 87.3574104169899, None, None, None, 101.049029288022, 91.8346871319931, None, 90.3926714499955, None, None, None, None, None, None, 99.442606248011, None, None, None, None]"
N#C[C@H](O)CCCCO,"[None, None, None, None, 90.2897599740057, 89.498471125006, 87.074403857991, 96.0785304989794, None, 106.562950871011, 93.6852111729937, None, 90.6443025590023, None, 92.6272309990253, None, 94.1972585170207, None, 103.082785957023]"
C[C@H](O)[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, None, None, 100.148553873012, None, None, None, 103.651309111015, None, 83.0840741270067, None, 107.865659555004, 107.947235725012, 83.6274969210258, None, 97.1779262670216, None]"
O=C1CCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, 92.695629480031, None, 91.4544166780258, None, 118.05954326002, 117.295864807022, 118.552765334024]"
CN(C)CCNC(=O)CN,"[80.3807653550547, None, 81.5504421310264, 75.033761166, 101.028321491002, None, None, 83.0094005560526, 85.2803556270618, 92.0568253180743, None, None, None, None, None, 90.5871992400395, None, 89.8969393400344, None, 109.227354085062, 84.6766919690521, None, 99.5474002510674, None]"
CN(C)CCC(=O)N(C)C,"[80.1667847860242, None, 79.3704758650372, 77.6793391100622, 83.6776976410061, None, None, 90.0525615720338, None, 91.4757519840433, None, None, None, None, None, 91.3684479450288, None, 92.8870197250471, None, 91.0182979230211, None, None, None, None, None]"
C=CCOCCOC=C,"[None, None, 70.7616798939781, 85.451665583986, 85.419035115997, 67.5017706389688, 101.151940764011, None, 109.703633416001, None, 107.244425645003, 79.9603343250104, None, 94.8034322110241, None, 97.6893461020145, None, 108.805040528022, 115.814943567016, None]"
O=C1CC(C2CC2)=NO1,"[None, None, None, 114.562435603004, None, None, None, None, None, None, 81.9131423330025, None, 96.1688917950366, None, None, None, None]"
O=c1cc(C2CC2)o[nH]1,"[None, None, None, None, None, None, None, None, None, None, 120.585266984993, None, None, None, None, None, 89.0567047890156]"
C=C/C=C\c1ccncc1,"[None, 112.870043829996, None, None, None, None, None, None, None, None, 110.185560328032, None, 93.4091072130488, None, 101.972722536044, 112.448357782026, 106.099849229039, None, None]"
CC1=C(C)NNC(=O)C1,"[None, None, 99.2568635840162, None, None, None, None, None, None, None, None, None, 87.1289971410315, None, None, 67.5011431300061, 77.8343338330276, 76.3540401020196, None]"
C=C/C=C\c1cccnc1,"[None, 112.70877401694, None, None, None, None, None, None, None, None, 110.151674842011, None, 93.7686698700327, 97.8493608970385, 101.697873594024, 110.712667888021, 112.007846464033, 106.300652109032, 105.843198048045]"
O=c1cc(O)cn[nH]1,"[None, None, None, 114.738765631987, None, None, None, None, 115.580882710001, 93.679563592008, 110.564575764003, 108.594197504019]"
C[C@@H]1CCN(C)[C@H](C)C1,"[None, None, None, None, 79.9383715099588, None, None, None, None, 100.501841440012, None, None, None, 98.943109083988, None, 90.8174950429931, None, 91.7593860520049, None, None, None, 99.8529971340093, None, None, 98.9700919709912, None]"
NCCc1ncc[nH]1,"[90.4943279079886, 74.7055739590082, 112.39627453498, None, None, None, None, None, 99.2028978100098, None, 92.2149575859961, None, 87.9177759540019, None, 115.447223293017, 118.673247062005, 97.6880910840177]"
CN[C@H](CN)C(=O)O,"[86.5002331230138, None, None, 90.6945032790182, None, None, 113.461784817, 93.7410594740311, None, None, 97.2174593340288, None, 92.8104636270264, None, 105.216944066021, None, None]"
Cn1cnc(CO)c1,"[80.8413569609975, None, None, None, None, None, None, None, 94.0064957810387, None, None, 115.557037368025, None, None, 103.35637988101, 119.286323355026]"
CN1C=N[C@H](C(=O)O)C1,"[79.3711033739643, None, None, None, None, None, 113.674510367998, None, None, 91.030220593991, None, None, 110.728983122016, None, None, 90.1391578139935, None]"
COC(=O)[C@@H]1CN(C)C=N1,"[None, 101.062834486022, None, None, None, None, 77.3624470650062, None, None, None, 98.3921561820235, None, None, None, 90.45981491304, None, 90.6819530990143, None, None, 110.023663006013]"
CC(=O)O/N=C(\C)C(C)=O,"[94.3127201730146, None, None, 55.8319857660047, None, 100.609772988025, None, 90.0782894410046, None, 97.1992615730034, None, None, 89.9283147900265, None, None, 94.3679409650178, None, None]"
C/C=C\CC(=O)C(=O)O,"[100.987533405998, None, 91.0942265120078, None, None, 83.4329691310176, None, 110.086413905997, None, None, None, 105.260242187019, None, 75.1034146650025, None, None]"
CC(C)C1=CC(=O)[C@H](C)C1,"[73.3244266499997, None, 101.638260238996, None, None, None, None, None, None, None, None, None, None, 80.5464277310288, None, None, None, 115.381334848005, None, 100.486781224014, None, None, 84.7796034450063, None]"
CC1=CC(=O)CCC1(C)C,"[99.5662255210199, None, None, None, None, None, None, 71.1444603840104, None, None, 85.9825381980011, None, None, 111.200242381003, 90.198143660023, None, 97.6366353460049, None, None, None, None, None, None, None]"
NCc1ccccc1CN,"[77.2024322700178, 94.4796375670212, None, None, None, None, None, None, None, None, 99.6779221230233, None, 80.327427090011, None, 110.455389198029, 111.232245340029, None, None, None, None, None, None]"
CCCCC[C@H](C)CCC,"[89.2255047099818, 87.5124051399909, 86.8020649520008, 86.6527178099855, None, None, None, 86.5435312440115, None, 100.101490698024, None, None, 97.0304616520372, None, 96.6006179870167, None, 95.4861620030482, None, 96.2216025510462, None, None, 99.0089975290356, None, None, 96.303806230017, None, 96.0979832780373, None, 100.088313009022, None, None]"
CCCC(CC)(CC)CC,"[87.8023142979367, 85.2144671819428, 82.5274736440209, 82.0361340970129, 86.9922001789845, None, None, None, None, 100.071370266029, None, None, None, None, 95.3876430900472, None, 95.241433493024, None, 98.801292050025, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(C)(CC)CCC,"[None, None, 83.5509408230051, 84.6766919690164, 83.1154495769988, 88.1204613610252, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5617124290079, None, 98.9343239580102, None, None, None, None, None, None, None, None, None]"
CCCCC(C)(CC)CC,"[89.2349173449937, 86.2649172479302, 86.739941561015, 83.7693139549531, 85.0506873329283, 83.4787772879733, None, None, None, 100.097725644033, None, None, 96.9890460580347, None, 96.2868634870241, None, 96.0082494910141, None, 99.0654733390357, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCCCCCOC,"[87.3090922239692, 86.8497556359518, 86.0823121289989, 86.0233262829695, 88.6896120239793, 88.7002796769524, 86.1651433169324, 85.9072371180129, 85.3537741799834, 101.274305019023, None, None, 93.5691220080372, None, 93.1229631090222, None, 97.736409276967, None, 96.9281776850101, None, 97.8594010410132, None, 93.25097494502, None, 95.097106422996, None, None]"
Cc1nc(N)ncc1C#N,"[102.553168360969, None, None, 116.598074799001, None, None, None, None, None, None, 92.3925426330115, None, None, 109.14515040602, None, 106.519025241015]"
NC(=O)C1(N)CCCCC1,"[100.483016170024, None, 81.0710252550241, 83.0828191090099, None, None, None, None, None, None, 113.105987214007, None, 99.5436351970056, None, None, None, None, None, 100.149808891009, None, None, None, None, None]"
COC(=O)c1cnc[nH]1,"[97.6560881249558, 101.913736690014, None, 117.856230343999, None, None, None, None, None, None, None, None, 116.023276554989, 117.090041855007, 102.511125258004]"
COC1=CCOCC1,"[62.8469088769859, 101.734269116004, None, None, None, None, None, None, 99.2192130440399, None, None, 117.187933259045, 80.5194448440256, None, 95.1190692380476, None, 89.2487225430302, None]"
OCC1CCC=CCC1,"[94.3246428440201, 83.3244100740063, None, None, None, None, None, None, None, 100.94298026704, 92.8819996530242, None, 93.9468824260465, None, None, None, None, None, None, None, None, None, None]"
COC(=O)c1ncc[nH]1,"[94.4175141759997, 103.285471364011, None, 112.130210719009, None, None, None, None, None, 98.1235823300239, None, None, 115.838161400029, 119.257457941028, 103.50572702299]"
C[C@H](O)c1ncc[nH]1,"[None, None, None, None, None, None, None, None, 101.714816337017, None, None, None, 103.297394035016, 115.688186749015, 119.101835709028, 94.2229863860271]"
C[C@H](/C=C/N(C)C)N(C)C,"[None, None, None, 96.1833245019645, 70.0940103179873, None, None, 79.2663093710148, None, 99.3993081270133, None, None, None, 106.793246674001, 105.119052662019, None, None, None, None, None, None, 90.0431489370219, None, None, None, None, None]"
CC1(C)CC(=O)OC1=O,"[79.2286588311099, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.4141272851074, None]"
CC(C)OC(C)(C)C,"[84.2581434660031, None, 84.3742326309953, 84.3861553020009, 83.4731297069875, None, None, None, None, None, 92.9039624680044, None, None, None, 100.137258711041, None, None, None, None, None, None, None, None]"
C=C[C@H](C)OC,"[None, None, None, None, 85.8375836190104, 109.392388952037, None, 107.422010692018, None, 101.572999303018, None, None, 95.1874677190176, None, None]"
CC1=C(C)CC=CC1,"[99.1301067660509, None, None, None, None, None, None, None, None, None, None, None, None, None, 74.7451070259798, None, 108.521406460061, None, None, None]"
C#C[C@](C)(O)CCCC,"[None, None, None, None, None, 89.8473661289812, 86.5698866219806, 89.199149331977, 131.325711028985, 101.580529410999, None, None, 105.78044714799, 98.6739077229899, None, 96.237917785005, None, 97.0599545749984, None, 99.792756269983, None, None]"
COC[C@@H]1CCCCO1,"[89.9935757259688, 86.7581393220047, None, None, None, None, None, None, None, 95.1918602820065, None, None, 95.2784565240019, None, None, 98.910478615999, None, 97.4948183120062, None, 98.7956444690036, None, 94.7055408070215, None]"
CC(=O)c1cc(C)[nH]n1,"[None, None, 103.472469046038, None, None, 111.780688206036, None, None, None, 94.5241907060514, None, None, 120.401406848029, 90.2809748480279, None, None, 107.622813572046]"
Cc1cccc2c1OCC2,"[105.732756464003, None, None, None, None, None, None, None, None, None, None, 89.5354941560195, None, None, 111.070975527008, 111.692836946008, 111.467561215006, 92.9642033320306, None, 85.1510887730315, None]"
CCO[C@H](C)N(C)C(C)=O,"[87.5858236930195, 88.6011332549887, None, None, None, 91.3621728549733, 93.3858893800004, 85.2665504290253, None, None, None, None, 94.3604108570368, None, None, 101.181433687008, None, None, 91.4086085210345, None, None, 97.6096524590017, None, None]"
C[C@@H]1CCOC(=O)O1,"[None, None, None, None, None, None, None, None, 102.165367799057, None, None, None, 99.3484798980346, None, 94.8109623190407, None]"
C=CC(=O)N(CO)CO,"[None, 97.9334471030402, None, None, 95.4936921110292, 93.2239920580168, None, None, 110.737140739031, None, 107.460916250027, None, None, 105.341818357027, None, None, None]"
CNCCCc1ccco1,"[81.2530028649927, 82.3342008719738, 80.9618386889787, 73.8050985440345, 109.922634057018, None, None, None, None, None, 91.4857921280179, None, None, 91.7041652600016, 89.0347419739997, None, 97.9786277509975, None, 83.8835205930215, None, 118.214537983022, 118.118529106014, 117.834267529019]"
NC(=O)[C@H](O)CCO,"[105.479870336999, None, None, None, None, 90.7296437830009, 97.7734323079805, 118.496289523988, None, None, 106.362147991019, 99.3898954920014, None, 91.3678204359947, None, 103.473724063999]"
C[C@@H]1C(=O)NC(=O)N1C,"[None, None, None, None, None, None, None, 94.9603094610204, None, 101.501463277021, None, None, None, 120.042471700008, 93.2534849810137, None, None]"
O=c1ncnc2[nH]onc1-2,"[None, None, None, None, None, None, None, None, None, None, None, 104.030952056019, 81.2718281349808]"
C#C[C@](C)(O)c1ccco1,"[None, None, None, None, None, None, None, None, None, None, 131.449330302029, 103.089688556006, None, None, 107.145906732002, 118.189437623014, 118.393378048034, 118.048875607012]"
C1=C[C@H](C2=CCCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 111.858499322018, 112.15029100703, None, 111.44999096305, 83.8082195130333, None, 95.3412074240218, None, 83.920543624035, None, 94.3604108570368, None, 82.8732311030397, None]"
c1coc(C2=NCCO2)c1,"[None, None, None, 126.16131195904, None, None, None, None, None, None, None, 118.601083527044, 117.972947018025, 81.6677863140512, None, None, None, None]"
Cc1cc2c(o1)CCCC2,"[111.748685247009, None, None, None, None, None, None, None, None, None, None, 85.5608521499957, None, None, 117.759593957993, 83.4869349049883, None, 97.6529505799994, None, 97.582042063, None, 87.6592422460125, None]"
CC(C)C1CC(N)C1,"[88.0664955870187, None, 87.9058532829963, None, None, 88.816368842016, None, None, None, None, None, 95.4497664810331, None, None, None, 97.4144971600307, None, None, 90.7704318680049, 97.8644211130005, None, None, None]"
CC(C)(N)C1CC1,"[80.6154537209972, None, 86.1224727050045, 89.0290943929783, None, None, None, None, None, None, None, None, None, 100.518784183005, None, 105.097717356001, None, None, None, None]"
CC(N)(C1CC1)C1CC1,"[80.1241141739536, 84.7557581029952, 87.4383590779995, None, None, None, None, None, None, None, 101.012633766006, None, None, 98.9462466290157, None, None, None, None, None, None, None, None, None, None, None]"
CCc1c(N)[nH]oc1=O,"[78.4179172030523, 112.108875412992, None, 114.495292140066, None, None, None, None, None, 99.0516681410706, None, None, None, None, 91.5567006450529, None, 78.1512258780479]"
CCc1c(N)on(C)c1=O,"[None, None, None, 115.171119333001, None, None, None, None, None, None, 98.9255388320323, None, None, None, None, 88.291771317985, None, 93.9983381640236, None, None]"
CC(=C(C#N)C#N)C1CC1,"[100.828146120008, None, None, None, None, None, None, None, None, None, 83.8684603770238, None, None, 87.5632333690052, None, None, None, None]"
CC1=CC=C[C@H](C)N1N,"[98.9192637420125, None, None, None, None, None, None, 45.5508783099944, None, 80.5489377670224, None, None, 113.762989136989, 109.189076036016, 110.511865007993, None, 100.895917092016, None, None, 74.7902876740084, None]"
C[C@H](C=O)C(C)(C)C,"[None, None, None, None, 84.6133135599624, None, None, 99.2418033680186, None, None, None, 86.232914289011, 100.065722685007, None, None, None, None, None, None, None, None]"
Cc1cn2ncccc2n1,"[108.53521165799, None, None, None, None, None, None, None, None, None, None, 91.0126503419997, None, None, 120.867018525995, 109.330893070014, 113.146147790013, 113.682667985013]"
Cc1cnn2ccnc2c1,"[105.474222755978, None, None, None, None, None, None, None, None, None, None, 88.0621030239942, None, None, 108.883479153002, 120.978087619, 114.609498777992, None]"
N#Cc1cnncc1C#N,"[None, None, None, None, None, None, None, None, None, None, 110.34181006903, None]"
Cc1ccnn2ccnc12,"[108.414102421046, None, None, None, None, None, None, None, None, None, None, 88.9619509300408, None, None, 113.331890454043, 109.057299146063, 120.936044516035, 114.628324048051]"
C[C@H](C=O)CC(C)(C)C,"[None, None, None, None, 83.7517437029975, 85.0990055260203, None, None, 100.261505493012, None, None, None, 87.4665969830352, 97.3793566560124, None, 99.0686108840278, None, None, None, None, None, None, None, None]"
C[C@@H]1C=CC=CN1N,"[None, None, None, None, None, None, 46.9125728400164, None, 99.2035253190439, None, None, None, 110.415228622023, 109.468945050022, 114.130709411024, 106.114281936038, 75.3506532110204, None]"
CCc1c(N)n(C)oc1=O,"[78.1869938910289, 111.658323950988, None, 113.997677503003, None, 66.5140714729657, None, None, None, None, 99.037235434, None, None, 87.5400155359925, None, 91.4475140790432, None, 93.4731131309942, None, None]"
CCc1c(OC)noc1N,"[None, 111.161336822994, None, 108.582274833014, 70.1228757319858, None, None, None, 114.480231924033, None, 99.120694131039, None, None, None, None, 98.3651732950203, None, None, 85.6512134460172, None]"
Cc1cc(=O)cn[nH]1,"[105.041869055035, None, None, None, None, None, None, None, 92.6397811790293, None, None, 114.649031845035, 108.955015179036, 99.5831682640128]"
COC(=O)[C@H](O)C(C)C,"[None, 103.161224582004, None, None, None, None, 89.5016086700337, None, 98.7397961680376, None, None, None, 108.511993825013, 96.7217272240319, None, None, None, None, None, None]"
O=C1CCNNC1,"[None, None, None, None, None, None, None, 87.7477210150032, None, 87.513032649025, None, 77.0141795700294, 90.8815009610098, 72.5293727470095, None]"
Cc1cc(=O)c(C)n[nH]1,"[104.849851300985, None, None, None, None, 104.706151739991, None, None, None, 92.7809707040295, None, None, 114.76386599203, 90.0538165900307, None, None, 98.4687122800086]"
Cc1cc(=O)c(CO)n[nH]1,"[105.604117118971, None, None, None, None, 100.823126048021, 84.5624853310194, None, None, None, 92.8236413160288, None, None, 114.979101579022, 77.1729393470209, None, 106.130597170033, 98.2264938060138]"
CC1(C)CC(=O)[C@@H]2O[C@@H]2C1,"[85.6411733020426, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.0786593160348, None, None, None, 95.4485114630362, None]"
CCC(=O)[C@H](C)C(=O)OC,"[84.3667025230143, 84.4771441069852, None, None, None, None, None, 99.6898447939931, 93.7580022169883, 100.498076386021, None, None, 89.1847166250134, None, None, 99.6942373570177, None, None, 98.4806349510142, None, None]"
CCc1cc(C)cc(=O)o1,"[76.3998482590466, 103.997694079032, None, None, 103.658839219067, None, None, None, None, None, 101.077267193057, None, None, None, None, 115.163589225055, 89.8084605710794, None, None, 114.889995301033]"
C=C=CN1CCCC1=O,"[None, None, None, None, None, None, None, None, None, 85.5181815380321, None, None, None, None, 96.3583995130218, None, 92.9855386380124, None]"
CCC[C@H](O)/C=C/C=O,"[88.9870512900131, 88.9889338169727, None, None, None, None, 97.2425596940011, None, 101.114917733033, None, None, 96.544769686015, None, 97.5519216310047, None, None, 104.409967492025, 108.364529210029, 111.308173929016, 89.6246004340086]"
CC[C@H](O)/C=C/C=O,"[90.0418939189538, None, None, None, None, 96.4224054309672, None, 99.2098004089924, None, None, 96.5259444159912, None, None, 103.739160371007, 107.577632924018, 111.230990321997, 89.6384056320094]"
COCCCC(C)=O,"[83.9406239119843, 86.7926523170246, 87.0154180119972, 85.1667764980275, 84.7030473470212, 85.3562842160484, None, 95.1906052640453, None, None, 94.3447231320408, None, 98.392783691022, None, 90.6744229910333, None, 95.1234618010365, None, None]"
CC[C@]1(C)C=CC(=O)CC1,"[88.6118009079974, None, None, None, None, None, None, None, None, None, 98.5935865710144, None, None, 96.6294834010152, None, 99.402445672041, None, None, 105.555798926022, 111.144394080037, 89.7959103910398, None, 95.72336040502, None]"
C[C@@H]1CC(=O)C=CC1(C)C,"[None, None, None, None, None, None, None, 68.4718995530164, None, None, 99.6120336780112, None, None, None, 91.0289655760299, None, 111.253580646011, 106.556048272029, None, None, None, None, None, None]"
COCCCC(=O)C(C)C,"[85.0450397520495, 87.6630072999317, 88.0470428080322, 85.5558320780083, 84.8467469080508, None, 82.2526247020371, 79.9848071759843, None, 95.2194706780438, None, None, 94.7237385680469, None, 98.9700919710625, None, 90.8827559790423, None, 86.7010360030419, None, None, None, None, None, None]"
CO[C@@H]1CCCC(=O)C1,"[86.3170004950127, None, None, None, None, None, None, None, None, 95.5332251780007, None, None, None, 98.5189130000245, None, 97.9648225529967, None, 89.7293944370294, None, 92.282101049005, None]"
CC1(O)CCC(=O)CC1,"[87.1195845059839, 97.6592256699122, None, None, None, None, None, None, None, 101.645790347013, None, None, 107.256975825043, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCCC(=O)CC1,"[85.9110021719677, None, None, None, None, None, None, None, None, None, 95.1862127010207, None, None, None, 96.1506940340112, None, 96.1550865970358, None, 89.4281901170051, None, 89.7858702470295, None, 95.6524518880207, None]"
CC1=CC(=O)C=CC1(C)C,"[100.065095175973, None, None, None, None, None, None, 57.0374305550288, None, None, 86.5567089330139, None, None, 111.717937306016, 111.97458848701, 107.570102816001, None, None, None, None, None, None]"
CCC(C)(CC)OO,"[None, 85.5621071679568, 87.7163455648684, None, None, 72.2043230849741, 44.3385309219877, None, None, None, None, None, 100.330531483016, None, None, None, None, None, None, None, None]"
C[C@H](O)N1CCCC1=O,"[None, None, None, None, None, None, None, None, None, 101.569861758026, None, None, None, 104.717446902034, 91.0634785710141, None, 95.6223314560254, None, 92.4609411140171, None]"
CC(=O)OC=C=C(C)C,"[None, None, 77.4892038830072, None, None, None, None, None, 97.0586995570016, None, None, None, None, None, None, None, None, None]"
COC[C@H](N)C(N)=O,"[90.2954075550271, 87.267049121004, None, None, None, 105.364408681005, None, 95.568365682019, None, None, 94.0830518790237, None, None, 101.148803219019, None, 119.654671138024, None]"
C[C@H](O)[C@H](O)OC(N)=O,"[None, None, None, None, None, None, 107.000952153011, None, 103.025682637989, None, None, None, 105.200001322993, None, 105.670005564019, 113.114144831058, None]"
CCCCCC(=N)OC,"[87.6184541610442, 87.5657434049989, 87.2262610359999, 82.6391702459886, 100.026189618, None, 98.4498870100205, 81.1915069830052, 99.4733541890047, None, None, 95.1196967470103, None, 97.2588749280312, None, 96.0415074680372, None, 91.0503008820117, None, 97.624712675035, 98.0062381470348, None, None]"
C=C(C=O)c1ccoc1,"[None, None, None, None, None, None, None, None, None, 111.560432547021, None, None, None, 118.138609393999, 120.226331837007]"
C#CCNc1ncccn1,"[None, 114.153927244001, 77.8933196790213, 109.392388952002, None, None, None, None, None, None, 131.948199957018, 78.9876953750405, None, 103.456781321042, 104.857381409037, None, None]"
C=C(C)C(=C)OCC,"[None, 99.1395194010271, 108.835788469016, None, None, 66.3433890249686, 89.5624770430227, 110.634229263005, None, 88.4586887120273, None, None, 111.064072928026, None, 95.4083508869949, None, 101.496443204998, None, None]"
CN(C)/C=C/CN(C)C,"[71.3201629039592, None, 96.6903517740041, None, 92.5556949730276, 64.1477350340189, 80.6763220938792, None, 89.7902628100184, None, None, None, None, None, 105.27781243901, 108.618670355029, 79.2707019340037, None, 91.2178457850167, None, None, None, None, None]"
c1cc2c3cc-3cc2cn1,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.784083385032, 112.694341310012, 95.1416595620262, None, 104.786472892002]"
c1cnc2cc3cc-3c2c1,"[None, None, None, None, None, None, None, None, None, None, None, None, 112.950364982007, 104.542999400011, None, 96.1996397359946, 110.817461891006]"
CC(=O)[C@@H]1CC(C)=NO1,"[87.6711649169824, None, None, None, None, 107.55253256401, None, None, None, 94.2330265300018, None, None, None, 84.0196900460344, None, 88.4216656810138, None, None]"
CC1(C)CNC(=O)NC1,"[None, None, None, None, None, None, None, None, None, 100.914742362004, None, None, None, None, None, 90.4736201110052, None, 107.666111693008, None, None, None]"
O=C(O)[C@@H]1CCC[C@@H]1O,"[None, 108.272285386976, None, None, None, None, None, None, None, 108.015006697019, None, 97.0323441789968, None, 95.2884966680122, None, None, None, None, 102.369308224005]"
CCc1cc(O)cc(=O)[nH]1,"[78.124242991009, 105.397666657993, None, None, 114.545492860011, None, None, None, None, None, 100.006736838978, None, None, 86.5077632309948, None, 116.959519983016, 91.4933222359989, 115.870791868018, 99.0384904519969]"
C#CCC(C)(C)CC(C)=O,"[None, 126.729835112996, 77.0411624569969, 86.5893394010029, None, 81.2115872709902, 84.2299055609674, 84.0648706940273, None, 131.284295435018, 89.8837616509963, None, None, None, None, None, None, None, 91.308834590001, None, 94.4790100580228, None, None]"
N#CCO[C@@H]1CCCCO1,"[None, None, 81.0114118999606, None, None, None, None, None, None, None, 88.1512093019832, None, None, 100.653698617985, None, 98.3294052820036, None, 99.6760395959923, None, 96.0992382959984, None]"
CC#CCCCC=O,"[125.377553218057, None, 124.396756651072, 77.9203025660959, 84.2060602190989, 84.7802309541117, None, 90.2765822851103, None, None, None, None, None, None, 89.163381319103, None, 88.2064300940935]"
ON=c1cccccc1,"[65.6512465980039, None, None, None, None, None, None, None, None, 82.1955213830029, None, 105.809312562024, 107.681171909006, None, None, None]"
C1=C2CCC[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 108.635613098022, 94.2167112960073, None, 95.781091233017, None, 95.2872416500154, None, None, 96.5466522130103, None, 80.1567446420139, None, 99.7839711440052, None]"
CC(C)(C)C#CC(C)(C)C,"[76.0358930390025, None, None, 119.598822836986, None, None, None, None, None, 101.609394825034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC#CC(C)(CC)CC,"[125.450344262016, None, 121.025778302986, 76.4920920819921, 74.3805242970085, None, None, None, None, None, None, 100.001716767026, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1N[C@@H]2CCCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 105.54638629101, None, 96.8641717669933, None, 96.2605081090193, None, 96.5811652079945, None, 97.4019469800267, None, None]"
C=C(C)Cc1ccco1,"[None, 100.076390338016, 82.4986082299867, 98.0671065199881, None, None, None, None, None, 110.474214468017, None, 88.104146126995, None, None, 77.1810969640003, None, 118.409693281993, 118.126686722994, 117.88007568601]"
CC(C)N1CCCC1,"[81.0929880700043, None, 76.2749739680052, None, None, None, None, None, None, None, None, 89.3748518520327, None, None, None, 89.4520354590162, None, 95.548285394034, None, None, None, None, None]"
Cc1cc(N)nnc1C,"[103.719707591985, None, None, 107.943470671022, None, None, None, 101.792627452928, None, 91.093599003045, None, None, 110.796754094023, 96.3609095490155, None, 90.4397346250194, None, None]"
O=C1CNC1,"[None, None, None, None, None, 80.2263981409985, None, 93.6525807050048, None, None]"
CCCCC/C=C/O,"[89.2531151059834, 87.3059546789414, 88.0357476459894, 73.423573071999, 100.584672627981, None, 110.397030860998, 100.152946436001, None, None, 97.0775248269897, None, 97.0825448990127, None, 97.4640703710125, None, 83.8979533000207, None, 108.001201499018, 107.619676027019, 80.8564171769952]"
COC=C(C)C,"[56.9840922900208, 99.0353529070048, None, None, None, None, None, None, 106.921886019033, 85.4460180030359, None, None, None, None, None]"
CO/C=C/C(OC)OC,"[69.6434588560191, 101.822120375996, None, None, 76.6985425430059, None, None, None, 99.2461959310075, None, None, 108.95125012501, 115.54260466099, 84.2543784119769, None, None, None, None, None, None]"
CC/C=C/C(=O)CC(C)C,"[72.581455993985, 99.3208695019973, None, 95.7616384539591, None, 82.9591998359653, 80.6223563200154, 88.1305015049641, None, 100.608517970028, None, None, 79.2550142090077, None, 104.948370214021, None, 89.5461618090283, None, 94.7212285320176, None, None, None, None, None, None]"
C[C@@H]1OC(=O)OC1=O,"[None, None, None, None, None, None, None, None, 102.686200269061, None, None, None]"
C=Cn1cnnn1,"[None, 114.225463269963, None, None, None, None, None, 111.441205837001, None, 111.712917233993, 119.799625717015]"
NC(N)=NCCCCO,"[100.210049755035, None, None, 87.1647651540125, 80.811864037965, 93.2911355210256, 89.8065780440128, 99.0315878530143, 98.3344253540266, None, None, None, 87.3730981420216, None, 97.0944675700183, None, 96.5184143080102, None, 93.2001467160056, None, 104.758234987002]"
C=CC(=O)NN(C)C,"[None, 99.1457944909756, None, None, None, 65.9681386429886, None, 109.382348807991, None, 108.555291946011, 87.9196584809971, 93.6613658310183, None, None, None, None, None]"
CCc1nc(C)nc(N)n1,"[None, None, None, None, 101.330780829024, None, None, None, None, None, 100.900937164039, None, None, 88.5747778770196, None, 93.6701509570318, None, None, 111.137491481054, None]"
C=Cn1ncnn1,"[None, 118.092173728009, None, None, None, None, None, 113.533948351997, None, 114.177772586012, 120.529418683955]"
COC[C@H](C)[C@H](C)C=O,"[85.9461426760217, 85.0958679810282, None, None, None, None, None, None, 95.4171360130441, None, None, 92.5619700630474, None, None, 99.640271583047, None, None, None, 99.7444380770337, None, None, 87.5563307700227]"
OCCc1nn[nH]n1,"[None, 80.5947459240138, 115.261480629022, None, None, None, None, None, 104.663481128027, 94.1897284090397, None, 93.1191980550317, None, 110.93919863702]"
CCCC[C@H](O)CC(=O)O,"[89.212327021015, 90.0713868419506, 89.4708607289687, None, None, None, 98.2333964049963, None, 114.517254954975, 100.138513729002, None, None, 97.0517969579833, None, 99.3936605459919, None, 98.7084207180098, None, None, 109.126952644994, 97.1302355829993, None, 112.342308761009]"
O=CON1C(=O)CCC1=O,"[None, 78.3106131640378, 78.5936197230367, None, None, None, None, None, None, None, 101.037734126014, 94.1357626350333, None, None, None]"
N[C@H](O)Cc1ccccc1,"[None, None, None, 104.462678247999, None, None, None, None, None, None, 102.560070959987, None, None, 106.426153909, 91.3264048419923, None, 111.067837982016, 110.983751776015, 111.364022230018, None, None]"
CCCCCCOCC=O,"[89.3139834789367, 87.7627812309651, 87.5180527209766, 88.7109473299611, 86.1243552319997, 86.1569856999887, 77.5770551429994, 78.7429668648737, None, 100.179929322969, None, None, 97.1151753670017, None, 96.6232083109953, None, 96.8911546540322, None, 98.0840492630167, None, 93.7071739880096, None, 79.7808667509641, None, 87.1848454419975]"
C=CC=C(CC)CC,"[None, 113.503827920001, None, 95.8193692819916, 70.2659477840169, None, None, 110.151674842011, None, 104.996688407006, 99.3409497900179, 79.416911531027, None, 99.7318878970297, None, None, None, None, None, None, None]"
C=C/C=C(\C)CCC,"[None, 114.569338202022, None, 97.7840999609893, 96.2153274610264, 68.4524467739942, 88.9606959120083, 110.171755130031, None, 96.8409539340163, None, 83.2673067550435, None, None, 80.0814435620256, None, 96.737414949028, None, 100.157338999026, None, None]"
N#C[C@H](O)c1cccnc1,"[None, None, None, None, None, None, None, None, None, None, None, 105.964934794023, 111.291231186023, None, 106.449999251011, 105.792369819031]"
N#CCN1CC[C@H](CO)C1,"[None, None, 71.6571352370001, None, None, None, None, 96.4274255030259, None, None, 77.9999962090373, None, 90.7666668140144, None, 96.4016976340195, None, None, 93.9857879840196, None, 106.637624442037, 90.7679218320112, None]"
O=C1CCN2CC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, 89.7607698870215, None, 95.6574719600437, None, 94.6471824700262, None, 96.5228068710348, None, None, 97.5607067570182, None]"
O=C1C[C@@H]2CCN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, 89.8687014350343, None, None, 96.8955472170211, None, 93.7529821450367, None, 86.3803789040311, None, 98.7667790550408, None]"
Cc1cc(CO)n[nH]1,"[111.320096599986, None, None, 104.753842424013, 86.3490034540033, None, None, None, 90.1008797650189, None, None, None, 82.208699072041, None, 103.902940220021, None]"
C/C=C/C=C/C=C/C(C)=O,"[103.060823142007, None, 118.26160115801, None, 117.660447535958, None, 97.703778808978, 84.1910000029942, None, 77.4703786130191, None, None, 106.967066667026, None, 108.350724012028, 108.966937850006, 109.044121457025, 110.40644349601, 94.4846576390085, None, None]"
CC[C@H](C#N)CC#N,"[93.7178416409827, None, None, None, None, None, None, 100.015521965027, None, None, 100.039367307038, None, None, 93.6751710290904, None]"
CCC[C@@H]1OC1(C)C,"[89.3033158259993, 85.0663750579957, None, None, None, 94.003985745045, None, None, 100.045642397022, None, None, 97.0122638910118, None, 95.3863880720147, None, None, None, None, None, None, None, None]"
C=C=C[C@H](C)O,"[None, None, None, None, None, None, None, None, None, 101.651437927999, None, None, 104.751959896982]"
C=C=C[C@H](C)OC(C)=O,"[None, None, None, None, None, 101.115545241961, 94.3403305690162, None, None, None, None, None, 101.836553083031, None, None, 97.3140957200345, None, None]"
C=C(C)/C=C/OC(C)=O,"[None, None, 115.222575071014, None, 105.469202683991, 71.2065837749962, 96.4870388580181, None, 111.159454295999, None, 91.1563499029936, None, None, None, 111.853479249995, 96.9131174690124, None, None]"
C/C=C\c1ccncc1,"[99.6641169249868, None, 113.051393931002, None, None, None, None, None, None, 84.5857031640321, None, None, 103.604873445025, 101.223476790009, 112.388744427034, 105.929166781006, None, None]"
C[C@@H]1CN(C)[C@H](C)C[C@@H]1O,"[None, None, None, 80.3751177739976, None, None, None, None, None, None, 98.5440133599968, None, None, None, 91.2310234740191, None, 91.8616700189963, None, None, None, 99.9772439160166, None, None, 98.2584967650043, None, None, 103.383990277012]"
Cc1[nH]ccc1C=O,"[112.39439200802, None, None, None, None, 108.769272515005, None, None, 87.7960392080239, None, None, 96.7217272240319, 118.55025529803, 118.042600517028, 88.6996521680253]"
N#Cc1ccc(N)c(N)c1,"[None, None, None, None, None, 108.60800270202, None, 107.472211412034, None, None, 113.387738755009, 112.252574974021, 85.9166497530248, None, 86.2090689469999, None, 113.323105328029]"
CCn1nc(C)cc1C,"[None, 91.3320524229781, None, None, 108.092817812966, None, None, 110.449741617007, None, 100.744687423005, None, None, None, None, 91.1971379880333, None, None, None, 89.3830094690122, None, None]"
NNC1CCCCCC1,"[67.0926347710031, 65.7365878220024, None, None, None, None, None, None, None, 79.9051135330071, None, 78.517063625016, 87.409493664001, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=CC=CCC=C1,"[75.4686249030079, None, None, None, None, None, None, None, None, 100.221344917007, None, None, 84.0698907660147, None, 106.518397732017, 106.158207565999, 107.918370311014, 74.057357162004, None, 107.386870188, 106.37971824301]"
CCC1C=CC=CC=C1,"[89.5637320610196, 61.1846375359737, None, None, None, None, None, None, None, 100.05066246901, None, None, 97.0888199889969, None, None, None, None, None, None, None, None]"
COc1ncncn1,"[94.4081015410234, 109.617664683004, None, None, None, None, None, None, None, None, None, 106.281199330009, None]"
N[C@H](C[C@H](O)CO)C(=O)O,"[None, None, None, None, None, 97.6818159939978, None, None, 114.610753795989, 102.78346416403, None, None, 94.6289847090008, None, None, 109.365406064963, 95.9367134649807, None, 108.222084666996, None]"
COC(=O)COC(C)C,"[None, 100.09898066203, None, 88.3356969480168, 80.4899519210287, 87.7000303310522, 88.0445327720029, None, 98.37772347506, None, None, 84.7921536250459, None, 95.4579240980481, None, None, None, None, None, None]"
CCOCC(=O)OC,"[89.7971654090009, 87.5381330090329, 79.8373425610356, 88.5616001880528, None, 99.6741570690328, None, 101.550408979004, None, None, 95.7296354950042, None, 85.4265652240494, None, 98.3551331510457, None, None]"
CCCOC(=O)COC,"[90.4359695709932, 88.4335883519837, None, 100.47046599002, None, 87.9786443269909, 79.4909575930184, 86.0252088100004, 100.210049755035, None, None, 97.9811377870268, None, 96.440603192064, None, 85.4736283990375, None, 97.4716004790292, None, None]"
COCC(=O)OC(C)(C)C,"[86.0082660670075, 79.7883968590165, 86.3565335619843, None, 99.1150465500176, None, None, None, None, 97.4132421419982, None, None, 85.8363286010492, None, 102.20427335703, None, None, None, None, None, None, None, None]"
CCCCOC(=O)COC,"[89.2211121469929, 88.6168209799848, 88.5879555659863, None, 100.843206336006, None, 87.9529164579845, 79.5198230070168, 86.0226987740067, 100.330531482981, None, None, 96.99092858503, None, 98.1480551810335, None, 96.1757943939835, None, 85.4761384350312, None, 97.4822681320023, None, None]"
COCCOCC(=O)OC,"[85.5244566280162, 85.5257116459417, 84.7777209179754, 87.1735502800617, 79.1000194860423, 88.6594915920197, None, 101.237909497008, None, 95.4867895119039, None, None, 92.6567239219865, None, 95.9800115860141, None, 86.0628593500123, None, 98.4505145189832, None, None]"
CCCOCC(=O)OC,"[90.451657296025, 87.86820274302, 87.5826861480631, 80.6154537210328, 88.5427749180647, None, 99.6653719430549, None, 99.9985792220697, None, None, 97.7025237910526, None, 95.7446957110375, None, 85.4071124450628, None, 98.327522755044, None, None]"
COCC(=O)OC(C)C,"[86.0603493140187, 79.5938690690082, 87.5086400860004, None, 100.796143160982, None, 89.0234468119569, None, 97.4013194710283, None, None, 85.5589696230361, None, None, None, None, None, None, None, None]"
COC(=O)C#N,"[98.3582706960021, None, None, None, None, None, None, None]"
COc1ccc(C)nn1,"[77.0926181949741, 105.77856462103, None, None, None, 102.235021297988, None, None, None, None, None, None, 112.370546666009, 110.624816628029, 91.2718115590231, None, None]"
CNc1ccnnc1N,"[73.5779402860016, 104.95464530397, None, None, None, None, None, None, None, 92.2049174420215, None, None, 87.4239263710003, 111.639498681035, 107.773415732023, 88.8866498500169, None]"
CCc1nonc1C,"[80.9298357299882, None, None, None, None, None, 112.288342987002, None, 99.8498595890529, None, None, None, None, 92.2846110850343, None, None]"
CNc1nnccc1N,"[73.3162690330203, 102.966696791995, None, None, None, None, None, 107.740785264034, None, 93.0451519930403, None, None, 87.2137108560316, 107.818596380016, 111.926897803059, 87.3178773500183, None]"
Nc1cnnc2nc[nH]c12,"[106.183935435005, None, None, None, None, None, None, None, None, None, None, 90.9517819690107, None, 107.634108734018, 114.183420166998, 93.981395420995]"
NCOc1ccccc1,"[90.6355174330245, 68.72478568002, 104.871814116001, None, None, None, None, None, None, 101.859770916008, None, 94.5179156160315, None, 113.007468301006, 110.686312510016, 112.078127472034, None, None]"
CN(C)C(=O)NCO,"[None, None, 86.6043996170005, None, None, None, 90.256501996947, 86.3264131300246, None, None, None, None, None, None, 90.4591874040416, None, 99.893785219049]"
NC(=O)[C@@H]1NC[C@@H](O)[C@H]1O,"[107.025425004021, None, None, None, None, None, None, None, None, None, 120.477962946014, None, None, 99.4971995309802, 96.9118624510156, None, None, 105.647415240004, None, None]"
C=C(C)C#CCCC,"[None, None, 133.742875697017, None, 122.859987110028, None, 91.3979408680257, 111.185809674039, None, None, None, None, 84.9339706590446, None, 98.4599271540308, None, None, None, None]"
CCCOC(=O)NC,"[90.3311755680081, 87.9435038229369, 93.4379726270116, 101.361528770017, None, 103.402815547036, None, 99.9088454350109, None, None, 98.106639587031, None, 96.1952471730414, None, None, None, None, None]"
Cc1cccc(N)c1O,"[103.378970205024, None, None, None, None, 105.919126637032, None, 113.666980260017, None, 89.731904473023, None, None, 111.063445419027, 111.611260776035, 111.481993922041, 83.5848263090266, None, 75.2063261410281]"
Cc1ccc(C)c(O)c1N,"[103.479999154019, None, None, None, 103.169382199019, None, 113.39526886299, None, 106.337675140009, None, 89.3585366179669, None, None, 111.567335145968, 110.878957772994, 89.5486718450219, None, None, 74.8680987899903, 82.7445917580078, None]"
CO[C@@H]1C[C@H](O)[C@H](O)CO1,"[84.1037762520361, None, None, None, None, None, None, None, None, None, 96.6677614500612, None, None, None, 99.9182580700585, None, None, 106.55793079906, None, 106.397916004036, 93.2227370400556, None]"
CC(C)C1C=CC=CC=C1,"[85.2891407530039, None, 57.2319583450014, None, None, None, None, None, None, None, None, None, None, 93.1248456360174, None, None, None, 69.7175049180105, None, None, None, None, None, None]"
CC(C)C1=CC=CCC=C1,"[73.7931758729933, None, None, None, None, None, None, None, None, None, None, None, None, 82.8694660490135, None, None, None, 105.223846665039, 106.118674499027, None, 74.0699073420437, None, 107.295881383016, None]"
CC1=C(O)C(=O)[C@H](CO)O1,"[112.16848876802, None, 117.064313986001, None, None, None, None, 96.7003919179788, None, None, 83.5496858050083, None, None, 81.8786293380182, None, 94.566861318015, None, 104.613907916974]"
O=C(CO)c1ccco1,"[None, 85.1454411920101, 90.8783634160177, 109.162720658011, None, None, None, None, None, 77.9341077640253, None, 108.068344962027, 119.459515839017, 118.869657379044, 117.964789401046]"
C=CC#CCCCC,"[None, 136.540310819017, None, 123.338776476997, 74.3748767160228, None, None, 111.139374008014, None, None, 84.2619085200292, None, 98.7492088030138, None, None, None, 100.162359071013, None, None]"
CCO/C(=N\C)NC#N,"[90.6449300680364, 67.6737081049985, None, None, 82.8242854010206, 85.2671779379881, None, None, 101.020791383021, None, None, 95.4886720390418, None, 88.1781921890221, None, None, 88.3626798350557]"
CCOC(=O)NCCC#N,"[90.393298958994, 94.1363901439961, 102.369935733075, None, None, None, None, None, None, 101.561076632013, None, None, 96.278705870009, None, 109.525420860023, None, None, 93.0940976950237, None]"
CCOC(=NC#N)OCC,"[92.300298810066, None, 111.151296679055, None, None, None, None, None, None, 101.765017057069, None, None, 97.654833107066, None, None, None, None, None, None]"
C/N=C(/NC#N)N(C)C,"[82.5676342199908, None, 81.5328718789638, None, None, None, 85.4485280389939, None, 86.9840425620051, None, None, 87.4270639159923, 92.5701276799911, None, None, None, None, None]"
CC(C)[C@H](O)CN,"[88.5647377329736, None, None, None, None, 89.6440532130308, None, None, None, 96.3220039910067, None, None, None, None, 105.321110560008, 92.4571760600266, None, 99.0146451100214, None]"
C=C[C@H](O)COC,"[None, None, None, None, 86.8171251679985, 83.5214479000082, 109.382976317025, None, 107.59081061302, None, 104.221087283039, 95.1121666390293, None, 95.9812666040109, None, None]"
CCC[C@](C)(CN)OC,"[87.7163455649754, 87.6918727140015, None, None, None, 87.9943320520226, None, 83.7442135950165, 100.105255752014, None, None, 95.6549619240144, None, 97.5487840860127, None, 99.8410744630037, None, None, 89.853641219001, None, 99.4595489910039, None, 94.2003960620128, None, None]"
C=C[C@@H]1CC=C(C)CC1,"[None, None, None, None, None, 100.919134925028, None, None, None, 109.499065482018, None, 106.003840352032, None, 83.6149467410219, None, 108.089680268045, 88.1687795540102, None, None, 85.033117081044, None, 98.2434365490423, None]"
CCC(N)(CC)C(N)=O,"[None, 72.3248048128839, 83.13929491901, None, None, 81.643313463006, 101.230379388992, None, None, None, None, None, None, 97.7495869660051, None, None, None, None, None, None, 114.221698216008, None]"
C=C1CCC1=O,"[None, None, None, None, None, None, 108.646280751031, None, 86.7656694300214, None, 92.9729884580084, None]"
C=C1CCC12OCCO2,"[None, None, None, None, None, None, None, None, None, None, 108.383981989015, None, 87.1095443620093, None, 101.236026970013, None, None, None, None, None]"
C#CCC1CCCCC1,"[None, 125.228833584969, 77.915910003, None, None, None, None, None, None, 131.417954852002, None, None, 97.6510680530041, None, None, None, None, 97.5782770090096, None, None, None, None, None]"
CCC1CCC(=NO)CC1,"[88.8697071069883, 86.476387780967, None, None, None, None, 62.0813478969926, None, None, None, 99.2882390340083, None, None, 96.945120428003, None, 95.7214778780248, None, None, None, None, 82.0311140250256, None, None, None, None]"
C[C@@H]1CCCCN1CCO,"[None, None, None, None, None, None, 85.6430558289665, 79.8775031369342, 97.0568170300063, None, 99.1351268380382, None, None, None, 98.4059613800244, None, 97.6190650940492, None, 98.7579939290273, None, 91.0797938050442, None, 91.3289148780216, None, 91.7361682190278, None, 105.969327357048]"
C=CCC(O)(CN)CC=C,"[None, None, 70.0990303900103, 100.37131956802, 79.1809681470163, 89.2826080290159, None, None, None, None, None, None, None, None, 105.555171417023, 93.1217080909897, None, 99.1106539870287, None, None, None, None, None, None]"
CC(C)(C)OOCO,"[86.9520396029789, None, None, 73.6789692350319, None, 71.7631842580177, 100.410225125994, 101.925031852021, None, None, None, None, None, None, None, None, 95.1215792740412, None, 105.740914081018]"
CO[C@H](C)C(C)=O,"[83.4875624139868, None, None, None, 84.0573405860463, None, 95.7340280580288, None, None, None, 100.632363312039, None, None, 93.8044378830137, None, None]"
CCC(C)(C)OOCO,"[90.7396839269755, 84.9364806949669, 87.7583886680119, None, 74.0335118199929, None, 71.9024912559871, 100.436580503998, 99.883745075003, None, None, 98.0294559800119, None, None, None, None, None, None, None, 95.1360119810048, None, 105.716441230008]"
CN1C(=O)CC(N)=NC1=O,"[105.333033230978, None, None, None, None, 111.396652698042, None, None, None, None, 95.5489129029967, None, None, 89.7281394190325, None, 108.252832608025, None]"
N[C@@H]1C=CCCCC1,"[None, None, None, None, None, None, None, None, 97.7175840070145, None, None, 103.723472646011, 104.101860573019, 81.7945431320165, None, 95.5031047460054, None, 94.7174634779914, None, 96.4261704849934, None]"
N[C@@H]1/C=C\CCCCC1,"[None, None, None, None, None, None, None, None, None, 104.071112632025, None, None, 106.939456271024, 105.76036686004, 87.5161701940171, None, 96.7054119900375, None, 93.9399798270282, None, 94.5812940250142, None, 97.4207722500148, None]"
COC(=O)C(C)(C)N=O,"[93.8709538369885, 100.783592980978, None, 56.5241281929693, 54.7840457359396, None, 28.2184522209878, None, 98.5910765350207, None, None, None, None, None, None, None, None]"
CC(=O)Oc1cccnc1,"[None, None, 80.0626182919662, 104.906327110985, None, None, None, None, None, None, 97.203654136028, None, None, 112.597077415008, 112.236259740027, 106.923141037029, 106.463804449012]"
CN1C=CCC(C(N)=O)=C1,"[65.923585503994, None, None, None, None, 102.94034141399, 95.7641484900241, None, None, None, 89.8486211470137, None, None, 110.843189760013, 111.207772488984, 69.1860047950326, None, 105.435317198005, None, 106.274924240025]"
C=Cn1ccnc1CC,"[None, 93.3482388399884, None, None, None, None, 107.594575666975, None, None, 111.145021589, None, 107.67175927403, 118.239638342994, 115.549507260008, 86.0226987740067, None, 99.8285242829997, None, None]"
C=C(C)c1ccncc1,"[None, 93.4957034550442, 110.292864367011, None, None, None, None, None, None, 109.633352408035, None, 88.1512093020189, None, None, 111.087918270037, 106.094829157016, None, None]"
CC(C)C[C@@H]1C=CC(=O)O1,"[86.8497556360231, None, 87.320387386012, None, None, None, None, None, None, None, None, None, None, 93.9293121740195, None, None, None, 98.5214230360182, None, None, 113.767381700014, 117.360498234038]"
Cc1cnc(=O)[nH]c1,"[107.949118252007, None, None, None, None, None, None, None, 89.1684013910189, None, None, 101.434947323046, 99.0629633030421, None]"
CCOc1ncc(C)cn1,"[89.6013826009959, 83.5365081160059, None, None, None, None, 106.624446753034, None, None, None, 101.433064796051, None, None, 95.6424117440104, None, 105.143525513028, 89.9634552940448, None, None, None]"
C=C1C=NC=NC1=O,"[None, None, None, None, None, None, None, None, 110.790479004039, None, 102.267024257014, 104.266267931031]"
Cc1cc(=O)n(C)cn1,"[102.485397388962, None, None, None, None, 93.6588557949889, None, None, None, 91.2856167570239, None, None, 115.039342443012, 94.901323614991, None, None, None]"
COc1ncc(C)cn1,"[82.3279257819896, None, None, None, None, 106.677157509008, None, None, None, 97.5625892840135, None, None, 105.221964138008, 90.0011058340211, None, None, None]"
COc1ncncc1C,"[82.3812640469977, 106.850977501998, None, None, None, None, None, 108.128585825982, None, None, None, None, 107.048015327999, 106.471962065991, 90.1366477779999, None, None]"
C1CC2CCC3CCC1C23,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.4181333970014]"
CCC[C@@H]1CCC(=O)N1,"[88.3733474879931, 88.3909177400201, None, None, None, None, None, None, None, 100.094588099041, None, None, 96.1073959130135, None, 97.5205461810126, None, None, 96.4293080300212, None, 93.9688452410267, None, 107.937823090036]"
C=CC/C(C=O)=C\N(C)C,"[None, 88.0508078620227, 87.462831929009, 100.717704536002, None, None, 100.81559594004, 69.3698649320321, None, 108.902931932025, None, 106.193348070017, 79.6396772259996, None, 88.8395866750287, 102.473474718028, 90.439107116021, None, None, None, None, None]"
C[C@@H]1C=CCC[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, 98.9682094440316, None, None, None, 108.214554559015, 108.020026769042, 83.0639938390217, None, 96.3251415360345, None, None, None]"
N#CCCNCC(=O)NN,"[None, None, 75.6826054720027, 82.6065397780353, None, 83.3689632130008, None, 84.4658489450137, 82.8550333420143, 92.2538631440049, None, 92.2664133240089, None, 92.3423419130312, 84.708694928007, None, 79.8931908620016, 85.7214944540181, None]"
C/C=C(\C)C[C@H](N)C(=O)O,"[100.189969466979, None, 98.6921054839796, 99.0422555059873, None, None, None, None, 112.286460460007, 86.1682808619959, None, None, 106.166365183014, 87.675557480007, None, None, 88.276711102023, None, None, 102.084419138011, None, None]"
CC(=O)NCN(C)C,"[88.3695824340383, None, 97.7332717320106, 91.6382768150253, 75.831952614018, None, None, 97.3969269080037, None, None, 106.39415095001, 91.4908122000053, None, 93.0156590700077, None, None, None, None, None]"
C=Cc1ccc(NO)cc1,"[None, 115.530681989985, None, None, None, 86.1871061320197, 52.5344259710192, None, None, None, 109.013373516031, None, 101.618179951011, 110.25709635403, 111.677149221012, 73.8408665570156, 68.8484049530289, None, None]"
C/C=C/COC[C@@H]1CO1,"[101.884243767017, None, 96.7825955970209, 70.8206657399718, 82.284627660992, None, None, None, None, 87.0329882640242, None, None, 106.430546472025, 108.501953681003, 80.6813421660092, None, 93.8213806260066, None, None, 103.582910630009, None]"
CC(=O)N1CCNC(=O)C1,"[87.6184541610085, None, 92.1421665420015, None, None, None, None, None, None, None, 98.0570663760135, None, None, 92.5092593070021, None, 91.9721116030029, None, 108.813825654, 82.3141205840245, None]"
C1Cn2nnnc2CN1,"[None, None, None, None, None, None, None, None, None, None, 91.8579049650415, None, 94.8084522830114, None, 81.035257242043, None, 96.18959959202]"
O=C1NCC2(CN1)COC2,"[None, None, None, None, None, None, None, None, None, None, None, 108.239027409989, 89.2186021109992, None, None, None, None, 94.2920123759955, None, None, None]"
CCOCC[C@H](N)C(=O)O,"[87.2752067380191, 89.5373766830148, 87.0317332459917, 88.1273639600077, None, None, None, None, 113.446724601003, 100.415872707015, None, None, 94.8166099000265, None, 92.764027961001, None, 96.580537698996, None, None, 102.181683033051, None, None]"
CC[C@@H]1OCCN1CCO,"[90.7842370660414, None, None, None, None, None, 79.4608371610231, 81.255512901022, 97.2915053960202, None, 100.366299496033, None, None, 97.8349281900393, None, None, 93.4787607120156, None, 92.6975120070262, None, 91.2216108390072, None, 92.2726884140287, None, 105.491165499006]"
CC1(C)OC(N)=NC1=O,"[None, None, None, None, 120.991892817036, None, None, None, None, None, None, None, None, None, None, 111.772530589021, None]"
CC(C)N1CCC(=O)N1,"[85.2383125239896, None, 60.7409886730237, None, None, None, None, None, None, None, None, None, 94.4256717930148, None, None, None, 90.80682739002, None, 93.7416869830295, None, 75.3035900360322]"
Nc1ccc2ncoc2c1,"[105.694478414993, None, None, None, None, None, None, None, None, None, None, 91.5956062029904, None, 112.19421663699, 113.02001848101, 116.370289032005, 114.450111492002]"
Cc1c(C)n(C)[nH]c1=O,"[112.32160096399, None, 108.975095467021, None, None, None, None, None, None, 88.4266857530011, None, None, 90.0243236670338, None, None, None, None, None, 77.7326773749989]"
CC1=NN(C)C(=O)[C@@H]1C,"[106.010115442016, None, None, 88.7780907930056, None, None, None, None, None, 84.8423543449905, None, None, 92.4728637850227, None, None, None, 101.222849281011, None, None]"
COC(=O)c1ccnn1C,"[94.977879712976, 101.217829209023, None, 114.200990419025, None, None, None, None, 102.170387871008, None, None, None, None, 119.374174615019, 116.12242297706, 93.4869183289237, None, None]"
C=COCCCCO,"[None, 100.297901015027, 69.0906234269881, 88.5446574450243, 90.0939771660363, 86.6163222880061, 96.1801869570081, 115.731484870013, None, 108.206396942035, 97.5594517390214, None, 96.4613109890117, None, 96.2523504920042, None, 93.0878226050039, None, 103.365792516022]"
CC1CC(=O)N(C)C(=O)C1,"[None, None, None, None, None, 106.089809085029, None, None, None, None, None, None, None, None, None, None, 95.6323716000001, None, None, None, None]"
CCNCC(C)(C)C,"[82.2375644859681, 81.4651009069922, 83.342607834996, 77.7483650999949, 87.4320839879797, None, None, 100.339944117993, None, None, 90.1473154309373, None, 91.9689740580108, 90.8946786500122, None, 99.9057078900189, None, None, None, None, None, None, None, None]"
CCCCCNCC,"[89.3077083889882, 87.4182787899789, 87.7521135780277, 80.4598314889977, 82.6278750840171, 82.4691153069899, 82.2130916349942, 100.128473585027, None, None, 97.0950950790167, None, 97.2111842440446, None, 97.317860774025, None, None, None, 92.9328278820385, 90.2489718890373, None, 100.316726285016, None, None]"
CCN1CCC(CN)CC1,"[81.0685152189947, 80.4108857869786, None, None, None, 80.7855086600315, 86.9482745490241, None, None, None, 99.3196144840361, None, None, 90.4849152730123, None, None, None, None, None, 95.9153781590346, 90.6668928830523, None, 100.813713413009, None, None, None, None, None]"
C=CC(=C)CCCO,"[None, 110.827502035017, None, None, 77.6705539839774, 85.0544523869901, 94.8322976249869, 108.557174473006, None, 99.422525960026, 110.777928823999, None, 86.4148918990153, None, 96.519669326007, None, 91.7411882910152, None, 102.124579714017]"
COC1(C(=O)O)CCCC1,"[82.1515957530425, 73.0188297670222, 86.6784456790276, None, 109.50220302701, None, None, None, None, None, 95.2131955879883, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C(C)(C)OC,"[None, 98.8194898110147, None, 86.1174526330172, 75.259036897002, None, 74.8003278180187, 84.9935840140368, 98.2528491840186, None, None, None, None, None, None, None, None, 95.393290671033, None, None]"
CC(C)OC(C)(C)C(=O)O,"[None, None, 85.6003852170029, 75.2684495319782, 76.2486185900004, None, 86.6075371620283, None, 109.527303386982, None, None, None, 93.8935441610028, None, None, None, None, None, None, None, None, None, None]"
CNCC(C)(C)OC,"[83.5747861650162, 84.0247101180217, 77.0963832490359, 86.5165483570083, None, 86.3496309630017, 83.4630895630129, 91.161997484015, None, None, 94.08054184303, 89.6013826010315, None, None, None, None, None, None, None, 94.3717060190083, None, None]"
C#CCOCOC,"[None, 118.598573491015, 71.3452632640028, 89.5411417370053, 89.6515833210118, 84.7043023650181, 131.828973247034, 84.3698400680421, None, 95.9850316580371, None, 96.2184650060541, None, None]"
C#CC(C)(C)OCOC,"[None, 117.684292878005, 75.4912152270222, None, 72.161024964012, None, 88.3821326140066, 83.7592738109785, 131.31567088501, None, None, None, None, None, None, 95.1724075030199, None, 95.6593544870389, None, None]"
COC(=O)C(C)(CO)CO,"[None, 100.287860870981, None, 90.9172689740265, 81.8365862350531, 78.2604124440219, None, None, None, 98.3394454260496, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](C)CN,"[None, 97.9271720129847, None, None, None, 86.3879090120121, 110.327377362031, None, 88.0307275740377, None, None, None, 99.4250359960197, None, None, 90.1849659710206, None, 98.0514187950278, None]"
CCC(=O)NN(C)C,"[None, 88.4693563650004, None, 77.9981136820064, 73.5220919850356, 71.1168499880444, None, 100.299783542023, None, None, None, None, 89.6540933570411, 93.6067725480134, None, None, None, None, None]"
CCN1CCN=N1,"[81.7336747590275, 79.2330513939918, None, None, None, None, None, 100.061330122018, None, None, 90.3299205500113, None, 87.6228467240331, None, 79.4231866210111, None]"
Cc1cnc(N)c(C#N)n1,"[102.85813773502, None, None, None, None, None, None, None, None, None, 89.9471400600146, None, None, 106.37971824301, 100.402695018013, None]"
C=C(C)[C@](C)(O)C(=O)O,"[None, 99.2832189619854, None, None, None, None, None, 108.508856280021, 109.355993430022, None, 88.5584626430251, None, None, 100.670013852015, None, None, 106.074121360033, None]"
CC1(C)C2=C1CCCCC2,"[87.0555785879672, None, None, None, None, None, None, None, None, None, None, 96.8829970370171, None, None, None, None, None, 83.461834545016, None, 96.5661049920325, None, 95.7697960710098, None, None, None, None, None]"
CC1=NN(C(C)C)C[C@@H]1C,"[104.80529816199, None, None, 72.0769387580103, 81.9614605260231, None, None, None, None, None, 82.3222782010039, None, None, 89.5913424570212, None, None, None, None, None, None, 86.7989274070088, None, None, 100.105255752014, None, None]"
CC(C)C[C@@H]1CCCCO1,"[87.6102965439934, None, 87.8631826710327, None, None, None, None, None, None, None, None, None, None, 94.7990396480352, None, None, None, 98.707793209047, None, None, 98.9738570250174, None, 97.5192911630158, None, 98.773054145025, None, 94.6685177760437, None]"
C/C(CC(C)(C)O)=N\O,"[None, 97.949762336999, 71.9319841789839, 85.2671779379881, None, 96.5378670869968, None, 63.1669384669983, 87.7251306909889, None, None, 85.8011880969953, None, None, None, None, None, None, None, 104.042247217991, 82.366203831]"
COc1cccc(N)n1,"[73.7674480039869, 104.531704238003, None, None, None, None, 107.41134303901, None, None, 97.1697686500422, None, None, 115.063815294022, 110.423386239038, 113.650037517024, 95.1937428090017, None]"
CNC(C)(C)CCO,"[82.5224535719622, 83.0388934790138, 80.7924112589784, None, 82.6642706060322, 89.0485471720005, 97.160983523993, 91.9143807750059, None, None, 94.9126187770338, None, None, None, None, None, None, 97.4333224300188, None, 90.3035651720065, None, 104.863028990023]"
c1ccc(C23CN2C3)cc1,"[None, None, None, 111.618163374982, None, None, None, None, None, None, None, None, None, 111.074113072, 111.626320991997, None, None, None, None, None, None]"
C=C(C)CCN(C)C,"[None, 98.2679094000162, 95.4641991879609, 67.5162033460394, 78.5007483909858, 78.7931675849609, None, 110.504962409011, None, 87.9610740749995, None, None, 85.1724240790133, None, 89.9923207080076, None, 91.6276091620166, None, None, None, None, None]"
CCCCCOCC,"[89.3604191449622, 87.2406937429635, 88.6375287770038, 85.4679808180161, 85.665018644018, 85.5068863759892, None, 100.107765788044, None, None, 97.1641210690208, None, 97.0210490170253, None, 98.2183361890344, None, 93.4699755859308, None, 93.5785346430134, None, None, None, None]"
Cc1nn(O)c(C)c1O,"[None, None, None, None, None, 114.621421448997, None, None, None, None, None, None, 72.5814559940207, 88.5465399720195, None, None, 75.4648598490174]"
C/N=C/c1cccc(C)c1,"[77.3191489440085, None, 104.807180689021, None, None, None, None, 102.860647771013, None, None, 83.3626881230167, None, None, 97.2237344240129, 111.57486525402, 110.952376326022, 111.03583502299, None, None, None, 111.26173826299]"
C/N=C/c1ccc(C)cc1,"[77.2959311109958, None, 105.565211560962, None, None, None, 103.021917583963, None, None, None, 83.3865334650278, None, None, 97.2180868430272, 111.202124907998, 111.191457255025, None, None, None, None, None]"
CC1=NOC(=O)C1=C(C)C,"[104.852361336979, None, None, None, None, None, None, 97.3492362240171, None, None, 90.1473154310086, None, None, 81.3383440890269, None, None, None, None, None]"
O=CCOCCO,"[None, 78.9870678659708, 77.0185721329826, 87.9667216559853, 85.624230559014, 97.5274487799952, 87.4910698340091, 81.0358847510058, None, 96.2868634869884, None, 94.4394769910156, None, 105.314835470024]"
N#C[C@@H]1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 99.2330182420408, None, 97.0015962380387, None, 89.1389084680221, None, 92.0279599040402, None]"
N[C@@H]1C2CCC(CC2)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 98.4222766140188, None, None, 100.142906292026, None, None, None, None, 101.279952600045, None, None, None, None, None, 105.081402122042]"
CC1=CC(=O)C(=O)NC1=O,"[108.707776633054, None, None, None, None, None, None, None, None, None, 85.0513148420337, None, None, 112.395019517018, None]"
C=C(C(=O)OC)[C@H](C)O,"[None, 103.575380521992, None, 100.046897415019, 93.2898805029931, None, None, None, 110.417111149018, None, 97.9372121570307, None, None, None, 100.710174428021, None, None, 104.563079688031]"
CCC[C@H](N)CCC(=O)O,"[88.6274886330292, 88.5697578049966, None, None, None, 86.539766190021, 95.2734364520145, None, 111.377827427983, 101.048401779023, None, None, 96.3502418960068, None, 97.6548331070303, None, None, 100.354376825028, None, 96.0992382960341, None, 92.5004741810243, None, 113.319340274003]"
C=C1CC[C@]1(C)O,"[None, None, None, None, None, None, None, 109.393643969999, None, 87.3046996610159, None, 100.405832563005, None, 102.223098627018, None, None, None]"
CC1=C(C)C[C@H](C=O)CC1,"[98.791251905979, None, 98.9374615029666, None, None, None, None, None, None, None, 87.3674505610002, None, None, 86.6451877020045, None, None, 84.4106281530104, None, None, 88.4888091439869, 98.0777741729969, None, 82.848130742996, None]"
C=C=C(C)CCO,"[None, None, None, 78.3394785780363, 76.4933471000246, 96.2680382170003, 89.1696564090158, None, 89.1169456530418, None, None, 89.4765083100258, None, 92.5757752610126, None, 104.331528867009]"
CO[C@H](C)C1CC1,"[85.5307317180004, None, None, None, None, None, None, 95.4133709590179, None, None, None, 101.502718295017, None, None, 106.850977502033, None, None, None, None]"
CC(=O)n1cccc1C#N,"[90.6242222709817, None, 84.0046298300011, None, None, None, None, None, None, None, None, None, None, 117.111377160989, 118.308036823999, 118.773020993003]"
CC(=O)c1ccc(C#N)[nH]1,"[None, None, 108.203259396972, None, None, None, None, None, None, None, 94.9483867900148, None, None, None, 119.029672174032, 100.60789046103]"
CCC/N=C(\N)N=C(N)N,"[90.2207339840016, 76.5109173519802, 84.1702922060109, None, 104.229872409016, 98.8778481480457, None, 105.982505046014, None, 99.7733034910321, None, None, None, None, 85.9122571900359, None, 102.878218023005, None, 104.325881286024, None, None, None]"
NNCCC(=O)O,"[67.6027995879635, 66.967760480033, 77.9541880520103, 94.3660584380226, None, None, 79.8367150520371, None, 77.4810462660278, 92.1208312360197, None, None, None, 113.072101728021]"
C=C(C(=O)OC)[C@H](O)CC,"[None, 103.25911598597, None, 99.9784989340134, 93.7310193299851, None, None, None, 89.8517586920058, 110.342437578029, None, 97.9667050800276, None, None, None, 104.18594677902, 97.0348542150261, None, 98.8081946490076, None, None]"
CNCc1cnn(C)c1,"[83.6789526590386, 73.296816253998, None, None, None, None, 99.1288517480541, None, None, 91.6734173190436, None, None, 93.5013510360299, None, None, 115.25457803004, 93.1781839010254, None, None, 118.192575167934]"
COC1CCC(O)CC1,"[None, 85.9492802210137, None, None, None, 96.7323948769693, None, None, None, 94.1420377250175, None, None, 94.6860880279993, None, None, None, None, 92.5619700630117, 103.589185719993, None, None, None, None]"
CCCN(CC#N)CCC,"[89.0077590869965, 82.4013443349826, 82.2061890360116, 72.18612532402, None, None, None, None, None, 101.065344522016, None, None, 96.410482760033, None, 93.5684944990387, None, 79.5179404800216, None, None, None, None, None, None, None, None]"
Cc1cc(C)nc(CO)c1,"[None, None, None, 100.824381066018, None, None, 97.5694918829961, 87.9573090209734, None, None, None, None, None, 112.435180092988, 91.0189254320196, None, None, 78.5898546690462, None, None, 112.684301166001]"
Cc1cc(CO)cc(C)n1,"[99.391778018961, None, None, None, None, None, None, None, None, None, None, None, None, 112.656690769964, None, None, 102.837429938001, None, None, None, None]"
COCc1ccc(C)o1,"[84.0272201539797, 68.3081197040019, 105.237024354006, None, None, None, 112.230612159041, None, None, None, None, None, 81.3144987470157, None, 117.646642338029, 117.997419869035, 86.0515641880408, None, None]"
N/N=C(\N)c1ccncn1,"[None, None, 107.250700735023, 112.863141231049, None, None, None, None, None, None, 80.0688933820217, None, 82.6868609300465, None, 114.728097979049, 106.165110165017, 107.105746156032]"
COc1c(C)cccc1N,"[54.3253366570276, 101.36027375202, None, 100.897799619011, None, None, None, None, 103.520787239023, None, 95.6524518880207, None, None, 89.7055490950182, None, None, 111.812063656028, 111.032069969071, 111.88799224505, 91.8622975280304, None]"
Cc1ccc(C)c(N)c1C,"[101.331408337986, None, None, None, 103.647544056988, None, 105.06194934302, None, 102.574503666987, None, 90.4886803270028, None, None, 111.473836305026, 110.696352654027, 89.6497007940165, None, None, 90.8846385060019, None, 88.5816804760378, None, None]"
C[C@@H]1CN(C)[C@H](C)C[C@@H]1N,"[None, None, None, 80.2797364059887, None, None, None, None, None, None, 98.867180495037, None, None, None, 91.4964597810267, None, 91.8133518260113, None, None, None, 99.9923041320142, None, None, 98.1857057210097, None, None, 99.6622343980272, None]"
N/N=C(\N)c1cccnn1,"[None, None, 109.259357044017, 115.381962357003, None, None, None, None, None, None, 80.2232605960243, None, 83.0997618520028, None, 112.671123476999, 111.204634943992, 108.255970153017]"
N/N=C(/N)c1cnccn1,"[None, None, None, 104.444480486974, None, None, None, None, None, None, 77.9284601830039, None, 80.0645008189971, None, 105.146035548986, 107.098216048015, 106.889883060006]"
CCCc1ccc(C)cn1,"[89.2619002321039, 77.9535605430832, 98.0696165560888, None, None, None, 104.251835224139, None, None, None, 99.8053064501297, None, None, 97.1239604931222, None, 87.0505585161225, None, 111.22848028611, 110.083276361112, 89.7281394191395, None, None, 105.435317198112]"
CCc1ccc(C)cn1,"[79.8103596739967, 97.9528998819911, None, None, None, 104.276308074935, None, None, None, 100.288488380016, None, None, 86.8830136130462, None, 111.506466773015, 110.119671883056, 89.7331594910198, None, None, 105.211296485035]"
CN(C)C1CC(O)C1,"[80.215730487972, None, 83.0570912400035, None, None, 98.5063628199849, None, None, 92.0593353540323, None, None, None, None, None, 91.4776345110028, None, None, 94.4658323690204, 102.201763321, None, None]"
CN1CCCC[C@@H]1CCN,"[78.62625019099, None, None, None, None, None, None, 79.8781306460039, 86.3031952970119, None, 91.8139793350097, None, None, 90.7666668140144, None, 98.7065381910145, None, 97.79225757804, None, 97.5356063970103, None, None, 96.2090523710065, None, 90.0124009960282, None, 98.6657501060105, None]"
C#CCOC[C@@H]1CO1,"[None, 118.122294160005, 71.4111517089791, 82.5720267830154, None, None, None, None, 131.864741260015, 81.7129669620085, None, 94.0460288480102, None, None, 103.685822105999, None]"
O=C1OCC[C@@H]1CO,"[None, None, None, None, None, None, 95.9323209019918, None, 95.9203982309863, None, 97.9397221929887, None, None, 93.8496185310067, None, 103.068980758987]"
CC(C)C1=CCN(C)C=C1,"[75.4378769619785, None, 98.1693904870153, None, None, None, 63.0715570989538, None, None, None, None, None, None, 84.4903217959876, None, None, None, 110.210033179006, 68.621246694996, None, None, None, None, 107.373692498998, 113.04825638601]"
C=C1CCCO1,"[None, None, None, None, None, None, 113.395896371988, None, 86.9344693509876, None, 97.6887185930161, None, 94.0403812669888, None]"
CCCN1C=CN=CC1,"[89.5423967550021, None, 64.3805408730018, None, None, None, None, None, None, 99.8172291210282, None, None, 97.1609835240287, None, 89.5637320610552, None, 106.938828762025, 112.128955701048, 102.273299347034, 63.7524043640183, None]"
CC(=O)[C@@H]1O[C@@H]1C(C)C,"[85.6499584279847, None, None, None, None, None, 86.6997809849737, None, None, 93.3783592720194, None, None, None, None, 93.8213806260066, None, None, None, None, None, None]"
C1CC[C@@H]2CCN=C2C1,"[None, None, None, None, None, None, None, None, None, None, 97.607142423008, None, 97.8167304290139, None, 97.4490101550149, None, None, 96.1205736020159, None, 85.6901190039903, None, 88.0602204969989, None]"
NCCCNN,"[86.4355996960343, 80.6669094590099, 80.8375919070071, 66.8228059010423, 66.1714515590103, 95.826899390044, None, 90.1975161510246, None, 97.0787798450222, None, 88.7667956310341, None, 78.2102117240416, 79.7921619130426, None]"
O[C@@H]1OC[C@@H]2C[C@@H]21,"[None, None, None, None, None, None, None, None, 104.644655858004, None, 93.3043132099923, None, None, 109.876825899991, None, None]"
CCCC/C=C/CCO,"[87.7483485240016, 88.0445327719672, 74.5756795959795, 100.030582180953, None, 101.181433686973, 74.0178240949968, 97.2475797659884, 100.195617048, None, None, 95.3725828740139, None, 97.6567156340255, None, 84.1062862879941, None, 106.062198688992, 106.623819244, 85.9624579100161, None, 93.4611904600243, None, 105.441592288025]"
CN(C)C(=O)CCCO,"[91.3590353100169, None, 94.3484881859599, None, 86.6840932599777, 89.404344774994, 89.3836369780106, None, 91.3025594999812, None, None, None, None, None, 92.7232398760326, None, 97.7257416240296, None, 90.9492719330171, None, 105.755346788017]"
O=C1CCC(=O)N1CCO,"[None, None, None, None, None, None, 114.959021290966, 83.4875624139511, 97.8355556989664, None, 93.6877212090231, None, None, None, 94.4432420449704, None, 91.5999987660149, None, 104.212929665988]"
C[C@H]1COC[C@@H](C)N1N,"[None, None, None, None, None, None, None, 60.9750495300391, None, 95.9956993110102, None, None, None, 95.3468550050075, None, 95.3763479280401, None, None, 95.9473811180251, None, None, 77.282753422029, None]"
CN(C=O)C=O,"[None, 103.688332141992, None, None, None, 95.6505693610254, None, None, 91.6138039640158, None]"
O=CNC=O,"[None, None, None, None, 90.0971147110284, None, None]"
N#C[C@@H]1CCCOC1=O,"[None, None, None, None, None, None, None, None, None, None, 97.1195679300262, None, 96.9915560940284, None, 94.4124941040124, None]"
CCN(C=O)C=O,"[88.6751793170158, None, 103.640641458006, None, None, None, 101.827140448019, None, None, 97.0059888010276, None, 95.2608862720106, None]"
CCOC(=O)NN(C)C,"[None, 94.1401551979865, 100.577770029034, None, 82.0066411739804, None, 69.1590219080294, None, 101.498325732064, None, None, 96.0320948330253, None, 82.6830958760203, 94.4225342480227, None, None, None, None, None]"
COC(OC)C(C)(C)C=O,"[None, 85.9850482340304, None, None, 70.8551787350274, 76.8635774099816, None, 80.2138479610124, None, None, None, None, 93.8251456800685, None, None, None, None, None, None, None, None, None, 87.4553018210281]"
CN1CN(C)C(=O)N(C)C1,"[78.3463811770189, None, None, 90.7045434230642, None, None, None, None, None, None, 92.8267788610566, None, None, 86.511528285021, None, 92.7207298400389, None, None, None, None, None, None, None]"
N#CC1CCC(C=O)CC1,"[None, None, None, None, None, 87.056833605964, None, None, None, None, 90.9950800900084, None, None, None, None, 85.1598738990093, None, None, None, None, None]"
N#CCCCCCC=O,"[None, None, 83.1813380219752, 90.3154878430121, 88.9512832770321, 81.8579215410349, 85.0117817749908, None, None, None, 97.3856317460322, None, 96.8855070730108, None, 95.4096059050274, None, 87.4232988620018, None, None]"
N#C[C@@H]1CC[C@H](C=O)C1,"[None, None, None, None, None, None, None, None, None, None, 96.8942921990243, None, 96.856641659048, None, None, None, 96.5359845600372, None]"
C[C@](O)(C#N)[C@](C)(O)C#N,"[None, None, None, None, None, None, None, None, None, 101.429927250987, None, None, 110.254586318001, 101.413612016993, None, None, 110.277176642015]"
CCC(=CC(C)=O)CC,"[73.9029899479657, None, None, 95.5671106639865, 85.0638650219663, None, None, None, 100.296645996995, None, None, 81.8936895540159, None, 108.264127769997, 94.6929906270176, None, None, None, None, None, None, None]"
CC1(C)CN1CO,"[93.5797896609745, None, None, None, 78.7253966129894, 92.6623715030079, None, None, None, None, None, None, None, 103.490039298029, None, 90.7572541790025, None, 104.301408435014]"
CC[C@H](C)CCC(C)=O,"[87.7866265730119, None, None, None, 82.0794322180106, None, 84.6434339920291, None, 99.1558346350216, None, None, 95.5865634430444, None, None, 98.5239330720475, None, None, 95.8074466110217, None, 88.7416952710262, None, 95.0751436080158, None, None]"
CCOc1nn[nH]n1,"[None, 75.213228739975, 112.267635190019, None, None, None, None, None, 101.631357640014, None, None, 96.4224054310029, None, 101.716698864012]"
C=C1C[C@@H]1CN,"[None, None, None, None, 84.863689651008, None, 105.993800208004, None, 97.2808377430114, None, None, 90.0964872020121, None, 99.1821900130086, None]"
C=C1CC(OC(C)=O)C1,"[None, None, None, 96.9890460579991, 99.6923548300225, 95.0161577619864, None, None, None, 109.524165842026, None, None, None, 98.608646787012, 97.2130667710042, None, None, None, None]"
C=C(C=O)OC,"[None, 94.9690945869982, None, None, 72.6134589530112, None, None, None, 97.6222026390056, None, None]"
C[C@]12CC[C@H](CCC1=O)C2,"[None, None, None, None, None, None, None, None, None, None, None, 100.555807214018, None, None, 95.3656802749957, None, 96.0427624859983, None, None, 97.2626399820217, None, 88.8872773590153, None, 99.0435105240198, None]"
NC1=NC(=O)C=N1,"[127.22744975013, None, None, None, None, None, None, 111.293113713125, None, 109.67037543912]"
CCC[C@@H]1NC(=O)NC1=O,"[89.0974928739839, 89.3961871579789, None, None, None, None, None, None, None, None, 101.006358675987, None, None, 96.6489361800017, None, 97.7953951229964, None, None, 107.536844839014, 121.528413012002]"
C=C(CC)C(C)(C)C,"[None, 93.9117419219925, 76.5968860849772, 90.8990712130011, 73.4072578379689, None, None, 109.807172401025, None, 85.1912493490014, None, 99.6785496320217, None, None, 99.9138655070339, None, None, None, None, None, None, None, None]"
NC/C=C/CN,"[72.9654915020141, 92.8732145270107, None, None, None, 99.331537155006, None, 77.0286122770286, None, 108.077757597039, None, None, None, None, None]"
C/C(=C\CN)CN,"[None, None, 91.7650336329906, 71.0415489079849, 88.8220164230017, 73.5189544400079, 87.5318579190131, None, None, 107.507979425015, 75.4491721240213, None, 99.6653719430193, None, 77.135288807009, None, 99.6277214030073, None]"
C=C[C@H](CO)OC,"[None, None, None, 97.6975037189939, None, 86.5077632309948, 109.192841090006, None, 108.095327849031, None, 93.8251456799971, None, 104.418125109005, 95.5853084250119, None, None]"
CC1=NCCCCN1,"[90.9455068789552, None, None, None, None, None, None, None, 94.2681670339844, None, None, 83.6074166330052, None, 96.332044135017, None, 96.866681802987, None, 89.359164127001, None, 96.6457986350096]"
C=CC1=CCCCC1(C)C,"[None, 110.009230298978, None, None, None, None, None, 73.3056013799759, None, None, 109.707398470027, None, None, 107.493546718016, 77.5557198370176, None, 96.3753422560147, None, 97.6924836470066, None, None, None, None, None, None, None]"
OCC[C@@H]1CC=CCC1,"[94.0159084160149, 85.6267405950077, None, None, None, None, None, None, None, 103.195737577023, 92.7671655060287, None, 97.406967052014, None, None, 84.3127367490079, None, 106.992794536032, 107.974846121014, 83.540273170032, None, 97.521173690011, None]"
CC(C)(C#N)CC=O,"[78.8414857780173, None, None, None, 69.1954174300088, 83.4185364240184, None, None, None, None, None, None, None, 90.5344884840299, None, 88.0589654790021]"
CCNNC,"[79.5154304439922, 61.9853390199496, 60.794326937996, 61.9363933180019, 99.6754120869939, None, None, 87.3894133759982, None, 73.2372028990059, 73.2472430429983, 88.5339897920155, None, None]"
C=Cn1cc(C)nc1C,"[None, 90.9084838479774, None, None, 109.110637411035, None, None, 109.583779196982, None, 111.193967291019, None, 107.803536164018, 118.250933505001, 89.8366984760081, None, None, None, None, None]"
CCC(=O)NCCO,"[86.7117036560506, 89.6465632489888, None, 98.7755641810186, 99.8329168460243, 82.6749382590409, 98.3086974850202, 100.612283024018, None, None, 91.7982916100493, None, 106.828387178019, 93.3018031740343, None, 91.1751751730174, None, 103.80693134305]"
CCOC(=O)CC(C)(C)O,"[90.4798952009893, 94.2029060980065, 103.459918866034, None, 96.3157289010226, 83.4223014780088, 88.8810022690312, None, 98.6268445480374, 101.557311578022, None, None, 96.3232590090036, None, 96.5253169070641, None, None, None, None, None, None, None, 107.646031405023]"
O=C1COC12CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 82.2413295400299, None, None, None, None, None, 97.9102292700275, None, None, None, None, None]"
CCO[C@@H]1COC1(C)C,"[87.0932291280505, 84.4796541430145, None, None, None, None, 87.7935291719945, None, None, 101.369058878034, None, None, 93.0194241240339, None, None, 94.1282325270166, None, None, None, None, None, None, None]"
CC(=O)c1ccoc1C=O,"[None, None, 103.063960686964, None, None, None, None, 102.533715582018, None, None, 95.0607109010166, None, None, 118.432911115041, 118.201360294019, None]"
CC(=O)c1occc1C=O,"[None, None, 104.545509436004, None, None, None, None, 105.513128313987, None, None, 94.6289847090365, None, None, 118.171867371022, 120.307908007015, None]"
O/N=C1\CCCC(NO)=N1,"[65.1191189659919, None, None, None, None, None, 87.3028171339493, 54.5029217039716, None, None, 87.9089908279884, 87.2319086169857, None, 97.6535780889978, None, 90.9555470230012, None, 77.4214329109999, 71.9790473540078]"
Nc1c(O)cccc1CO,"[108.592314977024, None, 112.534954024022, None, None, None, None, 101.271167474031, 86.1695358800283, None, None, None, 76.2969367830211, 112.942834874026, 111.371552338034, 111.685306838027, 81.6753164220322, None, 104.645283367038]"
CC(=O)/C=C/N1CC1,"[None, None, 98.8540028059989, None, 91.3433475849852, None, None, None, 94.5624687550261, None, None, None, 102.69875044903, 99.8159741030314, None, None, None]"
CCOC[C@H](O)CC#N,"[88.5364998280449, 87.1126819070013, 88.3237742770112, None, None, None, None, None, 101.465067755041, None, None, 94.4815200940164, None, 95.2389234570303, None, None, 104.97723562802, 93.3570239660376, None]"
CC(C)C[C@H](C#N)C(=O)O,"[88.337579475012, None, None, None, None, None, None, None, 111.400417751997, None, None, None, 94.7155809509962, None, None, None, 99.4545289190165, None, None, 113.855232960006]"
C#CCNC1CCCCC1,"[None, 114.344062470984, 70.9455400310133, 83.3758658120191, None, None, None, None, None, None, 131.626915349009, 77.5795651790287, None, 94.8222574810122, 89.3290436950057, None, None, None, None, 97.6347528190096, None, None, None, None, None]"
CCC/C=C/CCC(=O)O,"[89.6195803620213, 74.0209616399889, 99.9421034119983, None, 99.8460945350267, 71.4770401539911, 95.2759464880082, None, 112.114522993978, 99.7557332390051, None, None, 97.2707975990011, None, 84.0918535809949, None, 106.304417163022, 106.618799172013, 84.8467469080151, None, 92.5996206030237, None, 113.402798971007]"
CC(C)N=C=N,"[None, None, 77.6391785339852, None, None, None, None, None, None, None, None, None, None]"
C=CC=N,"[None, 105.619804844003, None, 109.233629174992, None, 109.445099708029, 90.6574802480047, 89.4231700449999]"
CCC[C@H](C=O)C(C)C,"[88.8584119449812, 85.9731255629892, None, None, None, None, 86.2762124100087, None, 99.6735295600343, None, None, 96.6213257840357, None, 96.3878924360187, None, None, 86.6922508770284, 92.9227877380282, None, None, None, None, None, None]"
Cc1cc(CO)ccc1O,"[103.985143898992, None, None, 99.4080932529198, 83.8502626159984, None, None, None, 113.493160266992, None, 90.5859442220426, None, None, 110.940453655017, 83.1844755670386, None, 102.750833696005, 111.301898839032, 111.489524029986, 85.6625086080244]"
CC(C)/C=N/N=C/C(C)C,"[73.1455865849875, None, 96.0923356970159, None, 55.2879354629871, None, None, None, None, None, None, None, 79.2606617899934, None, None, None, 103.881604914004, None, None, None, None, None, None, None, None]"
C[C@H](N)CCCC#N,"[None, None, None, 91.9909368730267, 84.1489568999934, None, None, 100.691349157997, None, None, None, 101.059696940995, None, 99.0196651820087, None, 98.6017441879938, None, 93.0790374790261, None]"
C=C(C)O/C(=N/O)N(C)C,"[None, 103.274176202004, 68.3740081490138, None, None, 60.1925458070173, 97.0197939990285, 63.3715064010169, None, 112.967307725036, None, 89.891291759013, None, None, 81.5146741180097, 91.9520313150179, None, None, None, None, None]"
CC[C@](C)(N)C(N)=O,"[90.4993479800116, None, None, None, None, 102.055553724013, None, 100.110903333, None, None, 98.0225533809936, None, 101.040244162008, None, None, 99.0479030870087, None, 114.649031844999, None]"
CCC/C=C/C(OC)OC,"[89.7130792029635, 74.5543442899977, 100.090195535981, None, 96.9149999960077, 74.2211370109829, None, None, None, 98.6023716969922, None, None, 96.1381438540072, None, 84.3629374689882, None, 105.86516086299, 110.002955208994, 81.8127408930063, None, None, None, None, None, None]"
CCO[C@H](C)OO,"[87.7357983439976, 84.7199900899785, None, None, None, 42.7685034039923, 101.400434328026, None, None, 93.4078521950163, None, None, 102.046768598035, None, None, None]"
O=C(O)CC[C@@H]1CCCN1,"[None, None, 96.4406031919927, 87.3373301290049, None, None, None, None, None, None, 112.090677652038, 92.9347104090337, None, 95.7886213410336, None, None, 95.8488622050242, None, 97.6259676930318, None, 91.0226904860457, None, 92.0455301560315]"
O=Cc1cccc(=O)o1,"[None, 95.690102427997, None, None, None, None, None, None, None, 92.6190733820459, 117.306532460031, 110.51123749903, 114.839794581017]"
C#CCN1CCCCC1=O,"[None, 115.869536849985, 81.5002414109748, None, None, None, None, None, None, None, 131.498276004013, 80.4064932239897, None, 90.4177718100035, None, 97.8970515809895, None, 97.5023484200229, None, 92.2933962110121, None]"
C#CCN1C(=O)CC[C@@H]1C,"[None, 114.877445120993, 83.4461468199843, None, None, None, None, None, None, None, 131.680881123016, 80.7039324900235, None, 93.2861154490026, None, 96.2354077490113, None, None, 100.702016811006, None, None]"
O=Cc1ccc(=O)oc1,"[None, 103.814461450995, None, None, None, None, None, None, None, None, 112.32787605401, 114.783946280015, 109.810937455015]"
C[C@@H]1C=CC(C=O)=CC1,"[None, None, None, None, 100.017404492022, None, None, None, None, 100.745942441002, None, None, None, 109.194723617001, 112.677398567019, 90.0500515360045, 109.603859485003, 72.2200108100058, None]"
C=C(C)CNCC,"[None, 99.9822639879683, 89.5436517729989, 71.0616291959698, 83.8527726519564, 82.4578201449827, 110.372558009988, None, 88.6613741189793, None, None, 77.9868185199993, None, 93.4574254059981, 90.3763562160011, None, 100.311706212993, None, None]"
CC/C=N/CC,"[None, 88.9732460919766, None, 75.2044436139793, 78.3413611049959, 100.574632483989, None, None, 86.1632607899907, None, 95.7948964309999, 84.0868335089897, None, 100.970590662988, None, None]"
NNC(=O)c1cnc[nH]1,"[None, 83.5942389440385, None, 114.340297416994, None, None, None, None, None, 83.4379892030406, None, 80.0776785080351, 114.599458634017, 116.082262401019, 97.7903750510091]"
C=CC/C(=C/C)C(=O)OC,"[None, 86.0427790619917, 84.7312852520213, None, 99.7475756219901, 101.05969694103, None, None, 90.2445793260128, None, None, 106.099221720005, 77.6216082820296, None, 103.958161012025, 84.3736051219969, None, None, 98.0031006020071, None, None]"
C#CCN(C)C(C)=O,"[None, 114.190950274943, 77.8820245170142, None, 93.0187966149998, 86.5786717480298, None, 131.437407631024, 79.4438944180302, None, 91.9890543460314, None, None, 97.9133668150196, None, None]"
C=CCOc1cccnc1,"[None, 96.9689657700141, 55.7868051179761, 102.065593867987, None, None, None, None, None, None, 109.864903229021, None, 107.662346639018, 81.3245388910261, None, 112.716304125028, 111.85347925003, 106.910590857025, 106.761871224009]"
c1ccc2ncccc2c#1,"[None, None, None, None, None, None, None, None, None, None, None, 109.181545927999, 112.194844146024, 105.236396845008, 112.31344334701, 111.490779048019]"
C=C(C)C1OCCCCO1,"[None, 102.058063760006, 97.8092003209972, None, None, None, None, None, None, None, 110.092688996017, None, 88.5264596840345, None, None, 86.3628086520398, None, None, None, None, None, None, None, None]"
Cn1cnc2ncncc21,"[92.2613932520216, None, None, None, None, None, None, None, None, None, None, 94.2637744710311, None, None, 114.347827525011, 107.489781664026, 104.379219551032]"
CC(=O)[C@](C)(O)C(N)=O,"[None, None, None, None, None, None, 106.019528077028, None, 94.0761492800411, None, None, 100.818733485032, None, None, 107.059937999041, 121.153162630022, None]"
Cc1cccc(O)c1C=O,"[101.995940369021, None, None, None, None, 118.916720553996, None, 105.018651222022, None, None, 90.1253526159927, None, None, 112.344818797003, 110.450369126006, 114.091176344016, 95.7076726799883, 90.368198598986]"
CC(C)(C)NCCCO,"[82.1434381359917, None, None, 81.5366369329899, 84.7469729770173, 83.9644692540311, 89.9835355820298, 98.2114335899448, 100.077017847014, None, None, None, None, None, None, None, None, 94.6120419660079, 90.1203325440411, None, 99.4928069680269, None, 91.3740955260502, None, 105.816215161042]"
CC(C)CC1(O)CCCC1,"[85.5646172039862, None, 85.0519423510321, 83.0106555740137, 92.9472605890021, None, None, None, None, None, None, None, None, 92.8430940950154, None, None, None, 96.6489361800017, None, None, None, None, None, None, None, None, None, None]"
COC[C@](C)(O)C(C)=O,"[85.6662736619792, 86.5604739870044, None, None, None, None, 86.0132861390305, None, 96.0716279000325, None, None, None, None, 101.017653838029, None, None, 104.927662417038, 94.4099840680187, None, None]"
CCC(C)(CC)CO,"[None, 84.032240225967, 86.1563581909903, None, None, 83.2886420609896, 95.429058684014, None, None, None, None, None, 98.7598764560226, None, None, None, None, None, None, None, None, None, 103.51200211301]"
CCC(=O)OC(CO)CO,"[86.8058300059913, 95.8143492100043, None, 101.719836409004, 97.2074191899828, 87.1603725909523, None, None, None, 100.741549877977, None, None, 91.6144314729785, None, 95.2182156600113, None, None, None, None, None, None]"
N[C@@H]1CCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, 99.0020949300174, None, None, 97.2940154320138, None, None, None, 118.033815391014, 116.884218902992, 117.566948695016]"
O[C@@H]1CCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, 104.224224827995, None, 97.9817652960253, None, 92.9152576300115, None, 118.062680805013, 117.110122143028, 117.575106311995]"
O/N=C1\CCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, 89.0541947530219, 88.1229713970188, None, 91.0973640569999, None, 118.313056896022, 117.223073762992, 118.488759416007]"
CC(=O)OCCC[C@H](C)O,"[96.9219025949903, None, 102.37934836798, 96.3540069499973, 89.4664681659798, 91.8202544249939, None, None, None, 97.2023991179955, None, None, 96.6865867200137, None, None, None, 96.0157795989951, None, None, 100.653071108987, None, None, 105.39076405901]"
C1CCN(N2CCCC2)C1,"[None, None, None, 52.1089748689876, None, None, None, None, None, None, None, 95.8036815569956, None, None, None, 91.0051202340187, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)OOC(N)=O,"[None, None, None, None, 39.3272440480129, 75.5087854790492, None, None, 101.335173392048, None, None, None, None, None, None, None, None, 112.735756904014, None]"
CC[C@H](CC#N)CC(C)=O,"[90.0048708880116, None, None, None, None, None, 85.2540002490213, 86.4933305240313, None, 99.4727266800419, None, None, 97.2212243880193, None, None, None, None, 91.2724390680215, None, 95.0268254150308, None, None]"
CCCCC/C=C/CO,"[89.2593901959676, 87.4465166949789, 88.1882323329967, 74.2970655999339, 99.9515160470102, None, 97.480385605007, 81.2078222169284, 100.114040877992, None, None, 97.1019976779993, None, 97.1540809250104, None, 97.5556866849952, None, 83.9036008810065, None, 106.099221720005, 108.016261715016, 80.850142087011, None, 103.334417065994]"
CCC/C=C/C=C/CO,"[89.6697810819659, 68.732943297035, 100.797398178979, None, 115.838788909027, None, 98.200138428009, 75.7196285029805, 100.036857271009, None, None, 97.3705715299989, None, 78.4518026890024, None, 106.731123283015, 108.110388064992, 99.9872840599913, 108.419122492998, 75.173068164005, None, 103.421640816988]"
C1=CN=C2N=NC=C2C1,"[None, None, None, None, None, None, None, None, None, None, 111.404810315022, 109.841685396009, 116.353973798011, 51.3227060920109, None]"
C1=CC2=CN=NC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 110.644896916014, 110.488019666018, 116.764364684009, 54.5606525320042, None]"
C#C[C@H](O)C(=O)OCC,"[None, None, None, None, None, 102.436451687014, None, 91.1632525020119, 131.685273686004, None, 109.756971681009, 96.7173346610074, None, 101.666498143996, None, None]"
N[C@@H]1CCC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.672523888009, None, None, 98.6318646200247, None, 96.5548098300253, None, 98.7554838930336, None, None, 105.836295449027, None, 105.530071057015]"
COCCC[C@H](C)O,"[86.085449673991, 87.8625551619986, 86.9200366439527, 91.7957815739843, None, None, None, 96.344594315021, None, None, 94.1094072569928, None, 96.5071191460031, None, 96.9890460579991, None, None, 101.292502780013, None, None, 106.067218761015]"
CCN1CCOC(=O)C1,"[83.580433746002, 80.3010717119705, None, None, None, None, None, None, None, 99.5605779399985, None, None, 91.3552702559908, None, 90.9643321490147, None, 95.9009454520354, None, 78.0163114429962, None]"
CN1CCOC(=O)C1,"[78.5132985709898, None, None, None, None, None, None, None, 90.9624496220195, None, None, 88.4718664010297, None, 93.3432187680368, None, 75.1812257810201, None]"
CC(C)N1CCOC(=O)C1,"[81.5228317350248, None, 78.3156332360252, None, None, None, None, None, None, None, None, None, None, 90.8902860870233, None, None, None, 89.1533411750213, None, 96.1601066690231, None, 76.192142780036, None]"
N=C=NC1CCCCC1,"[None, None, 78.3463811769475, None, None, None, None, None, None, 89.460820584994, None, None, None, None, None, 97.4088495790093, None, None, None, None, None]"
CCC(CC)(CC)OO,"[89.1727939540078, 85.7283970528937, None, None, None, None, 71.8158950140273, 44.1647109289985, 100.255857912027, None, None, 97.5431365050269, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCCN=C(N)N,"[86.5548264060187, 80.8764974650158, 87.7245031819904, 88.6808268980015, 77.7552676989775, 82.6812133490251, None, None, None, 97.9459972830086, None, 88.5546975889989, None, 93.8602861840154, None, 93.5415116119999, None, 96.0000918739991, None, 86.2787224460024, None, 98.4216491050204, None, None, None]"
CC[C@H](C)[C@@H]1OC[C@H](C)O1,"[88.4793965090107, None, None, None, None, None, None, None, None, None, 99.189092612009, None, None, None, None, None, 99.3742077670053, None, None, None, 93.8056929010106, None, None, 101.980880153023, None, None]"
C[C@@H]1C(=O)CCN(C)[C@@H]1C,"[None, None, None, None, None, None, 80.7698209349998, None, None, None, 99.1495595450018, None, None, None, 89.3786169059876, None, 88.9117502099892, None, 89.9113720469979, None, None, None, 100.005481821017, None, None]"
CN1CCC(=O)C(C)(C)C1,"[82.2344269410474, None, None, None, None, None, 76.8955803690435, None, None, None, 92.2300178020294, None, None, 90.8570281100359, None, 90.0331087930473, None, None, None, None, None, None, None, 91.6144314730498, None]"
Cc1[nH]oc(=O)c1N=O,"[94.7582515629955, None, None, None, None, None, None, None, None, 79.969746960058, None, None, 65.5219797440449]"
Cc1cnc(C)c(C)c1C,"[103.031330219046, None, None, None, 98.0671065200238, None, None, None, 100.934822649989, None, 90.1504529760364, None, None, 105.520658422039, 91.2228658570397, None, None, 88.9475182230416, None, None, 90.0807994770339, None, None]"
Cc1ccc2occc2c1,"[102.751461204968, None, None, None, None, None, None, None, None, None, None, 90.0494240270061, None, None, 111.311311474008, 113.265374500033, 117.253821704022, 118.528919992013, 111.854734268027]"
O=C/C=C/CO,"[None, 96.4857838400213, None, 97.3950443810085, 76.717367812994, None, 111.483248940038, 107.74643284502, 73.1104460810405, None, 102.935948850966]"
CC1CCC([C@H](C)O)CC1,"[88.4348433699805, None, None, None, None, None, None, None, None, None, 100.58341761002, None, None, 95.2734364520145, None, None, None, None, 94.6183170560277, None, 99.671019524005, None, None, 103.161224582039, None, None, None, None]"
COC(=O)C1=CCCCC1,"[92.9516531520266, None, None, 105.567721597027, None, None, None, None, None, None, 97.7991601770226, None, None, 108.399669714011, 80.3914330080277, None, 97.3950443810085, None, 97.2739351440289, None, 84.9082427900382, None]"
CC[C@H](C)OC(=O)[C@H](C)O,"[91.2504762530057, None, None, None, 103.427915907044, None, None, None, None, 100.322373866037, None, None, 98.2346514230645, None, None, 101.731759080046, None, None, None, 101.513385948062, None, None, 108.44861541603]"
C=COCC#CCC,"[None, None, 53.0364331709645, 120.381326560008, None, None, 79.1106871389797, 115.888989629007, None, 108.660713457994, 85.6920015310212, None, None, None, None, None, None]"
C=COCC#CC,"[None, None, 53.1198918680034, 120.557656588991, None, None, 115.907187389997, None, 108.693971435017, 85.824405930008, None, 90.6819530990143, None, None]"
Cc1ncc(CN)[nH]1,"[109.357875957053, None, None, None, 104.671011236115, 75.1598904751096, None, None, 89.2750779211063, None, None, 115.448478311121, 82.59900967009, None, 99.556812886115, None, 91.7022827331134]"
CCC1C(=O)CCCC1=O,"[90.8796184339789, 77.3285615789847, None, None, None, None, None, None, None, None, 101.092327409019, None, None, 97.4032019980235, None, 82.3216506920055, None, None, 97.2111842440089, None, None, None]"
CCC1=CC(=O)C(C)(C)O1,"[79.4865650299581, 106.351480337975, None, None, None, None, 76.1726900009781, None, None, None, 101.119310296022, None, None, None, None, 118.472444182012, None, None, None, None, None, None]"
CC(=O)CCCCC#N,"[85.9699880180328, None, 83.9356038400327, 84.3980779730065, 90.6662653740539, 83.9738818890074, None, None, 95.0431406490253, None, None, 88.8584119450169, None, 96.1770494120517, None, 96.8491115510314, None, None, None]"
NC(=O)CCC(=O)C(=O)O,"[103.688332142028, None, 88.4354708790146, None, None, None, 85.0462947700107, None, 110.019270443024, 115.129703739034, None, None, None, 88.1888598420665, None, None]"
C[C@]1(O)C(=O)OC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.425534688034, None, None, 108.505718735029, 97.4559127540331, None, None, 107.946608216014]"
Cc1cccc(C(=N)N)c1,"[103.04388039905, None, None, None, None, 108.490658519067, None, 99.1426569459479, None, None, 90.0048708880472, None, None, 111.229735304071, 111.010107154091, 110.709530343065, 96.0484100669484, 102.406331255055, None, None]"
C#CCN(C)C(=O)CC,"[None, None, 77.5795651789931, None, 93.4047146499885, None, 85.0582174409806, 87.2231234910079, 131.38657940201, 79.4520520350096, None, 91.9890543460314, None, None, 92.7426926550192, None, 100.721469590028, None, None]"
C/C=C/[C@H](C)C/C=C/CC,"[101.232889424985, None, None, None, None, 100.250210331005, None, 99.146421999974, 75.345005629999, 86.7499817050253, None, None, 106.946986379005, 106.629466825022, None, 100.236405133004, None, None, 84.9389907310319, None, 106.321987415013, 106.438076580006, 83.4160263880247, None, 100.353121807031, None, None]"
C[C@@H]1CN(N)CCO1,"[None, None, None, 62.8895794890208, None, None, None, None, 101.569234249028, None, None, None, 89.4903135080266, None, 77.5783101610319, None, 89.3403388570129, None, 95.589073479038, None]"
C[C@H](O)CC#CC(C)(C)O,"[None, None, None, 126.778780814979, None, 117.384343575977, 73.8101186160219, None, 84.087461018006, 101.630102622017, None, None, None, None, 90.2439518170143, None, None, None, None, None, None, None, 105.405824275008]"
NC(=O)/C=C(\N)C(N)=O,"[None, None, None, None, None, 99.7601258020297, None, None, 112.039849423023, None, 114.337787381036, 96.6031280230103, None, None, None]"
CCC#CCOC,"[80.139801899021, None, None, 118.957508639001, 72.3379825019933, None, 101.802667597045, None, None, 87.2902669540167, None, 82.546298914009, None, None, None, None]"
Cc1ccc(C#N)c(O)c1,"[103.644406511996, None, None, None, None, None, None, 116.708516383007, None, None, 89.8015579719898, None, None, 112.646650626025, 112.602097487031, 92.8681944550233, 115.194337166013]"
C#CCCC=O,"[None, 124.544848774983, 72.140317166993, 85.317378658004, None, 131.751162131016, 88.7027897130174, None, 90.4221643730281, None, None]"
CCC1(C)N=N1,"[None, None, None, None, None, None, 100.033719726017, None, None, 91.2636539420437, None, 93.7868676310581, None, None]"
N#CCc1cnc[nH]1,"[None, None, 102.619056806017, None, None, None, None, None, 78.0439218390334, None, 115.735249923932, 115.787960680013, 95.1159316930198]"
CCNC[C@H](N)C(=O)O,"[83.2798569350118, 86.7568843040079, 84.0297301899734, None, None, None, None, 112.044241986012, 100.469838481021, None, None, 91.0277105579974, None, 96.2937660860067, 90.7233686930167, None, None, 100.479878625032, None, None]"
CC1(C)O[C@@H]1CO,"[93.585437242103, None, None, None, None, 92.4308206820932, None, None, None, None, None, None, None, None, 88.9857962721233, None, 103.971338701098]"
CC(=O)N1CC=CCC1,"[86.0685069310337, None, 93.0231891780244, None, None, None, None, None, None, 98.0953444250239, None, None, 76.3057219090346, None, 109.805289874029, 108.304288346002, 85.3550291980159, None, None, None]"
CCOC=C(CC)CC,"[87.7433284520143, 59.3322309680135, 98.2704194360099, None, 99.5888158449985, 73.6199833890025, None, None, 101.399179310029, None, None, 93.8878965800171, None, 106.830897214048, 83.4643445810454, None, 99.6823146860478, None, None, None, None, None, None, None]"
CCC[C@H](CC)CC=O,"[88.1631319729888, 86.6414226479784, None, None, 88.3438545650319, None, 83.0690139110091, None, 100.454778265024, None, None, 97.2808377430114, None, 96.3740872380179, None, None, 96.1933646460105, None, 99.1131640230223, None, None, None, None, 87.9039707560367]"
CC1=C(C)C(=O)CC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.1198255639944, None]"
CCC/C(C)=C/OC,"[89.0723925140473, 72.4377564329911, None, 101.944484631008, None, 99.2600011290083, 57.1497546660306, 100.036229762046, None, None, 96.8528766050218, None, 84.5204422280186, None, 85.4403704220145, None, None, 107.00785475203, 95.4102334140259, None, None]"
CC(C=O)(CO)CO,"[79.1521027329821, 82.6718007140132, None, 75.0067782790325, None, None, None, 100.545767070044, None, None, 89.3378288210192, None, None, None, None, None, None]"
CCCC/C=C/C(C)(C)O,"[89.0887077479705, 87.8669477249875, 74.5091636420048, 98.6168044040271, None, 94.1163098559754, None, None, 82.4534275819938, 100.12972860306, None, None, 96.9476304640323, None, 97.543764014061, None, 84.0761658560345, None, 105.24957453401, 107.687446999026, None, None, None, None, None, None, 104.792747982022]"
CCOC(=O)C(=O)NC,"[None, None, None, None, 86.9796499990162, None, 102.774679038016, 104.099978046023, 101.647672874044, None, None, 95.9586762800323, None, 113.033196170012, 91.2184732940151, None, None]"
C=C1C[C@]1(C)OC,"[None, None, None, None, None, 73.3620771900116, None, 105.555171416988, None, 94.6471824700262, None, 98.2139436260098, None, None, 95.0889488059453, None, None]"
C#C/C=C/CCC(=O)O,"[None, 137.838626940021, None, 102.094459282057, 67.2934376510311, 95.0977339320301, None, 112.459652943998, 128.24589685702, 100.459170828048, 108.136743443033, 80.5345050600232, None, None, None, 114.044113169028]"
O=CCCC1CCC1,"[None, 84.3152467850016, None, 89.1050229820006, None, None, None, None, 89.0096416140274, 88.3005564439985, None, 97.2933879230154, None, 96.8196186279988, None, None, 98.7146958079939, None, None, None]"
C[C@@H]1CCC[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, 99.5612054490326, None, 97.4239097950426, None, 99.9464959750229, None, None, 103.66950687204]"
CC(=O)OCCC=O,"[94.0604615550094, None, 100.56710237599, 91.8999480680067, 80.1297617550107, 82.9027240260009, None, 97.2362846040169, None, None, 97.4019469800267, None, 89.217347093038, None, 87.4076111370415]"
c1nncn2cnnc12,"[None, None, None, None, None, None, None, None, None, None, 108.815080671997, 109.996052610011, 119.364134471008]"
OC[C@@H]1O[C@H](O)C[C@@H]1O,"[96.87170187501, None, None, None, None, None, None, None, None, 104.480876009025, 93.402832123029, None, None, None, 105.521913440036, 96.1726568490271, None, None, 105.880221079023]"
C=C(CCC(N)=O)C(N)=O,"[None, None, None, 90.0061259059727, None, None, 97.8895214729728, None, None, 109.234884193007, None, 84.8015662600222, None, 91.5830560230221, None, 115.898402264019, None, 114.984121651009, None]"
C1=Nc2ncncc2C1,"[None, None, None, None, None, None, None, None, None, None, 108.033204458009, 107.344199576001, 105.418374455012, 84.5668778940083, None]"
OCCNC[C@@H]1CCCO1,"[97.6705208319907, 81.1444438079814, 88.4957117430052, 85.4328403139622, None, None, None, None, None, None, 105.836295448991, 92.7226123669985, None, 91.2868717749851, None, 94.3422130960114, 91.5636032439998, None, None, 96.9168825230029, None, 96.5949704059953, None, 92.5211819780077, None]"
N#Cc1cocc1C#N,"[None, None, None, None, None, None, None, None, None, 120.452862586006, None]"
CC(C)C(=O)C=O,"[76.7387031190115, None, None, None, 72.599653755046, None, None, None, None, 84.0535755320558, None, None, None, None]"
Cc1cnc(N)nc1N,"[106.992167026998, None, None, None, 111.892384808003, None, None, 109.650295151028, None, 89.3221410960231, None, None, 105.322365578005, 104.489661135002, None, 100.307313650004, None]"
COc1cnc(N)nc1N,"[53.9682840360017, 102.385623458, None, None, None, None, None, None, None, None, None, None, None, 104.591317592996, 101.576764357045, None, None, None]"
CCC(=O)C(C)(C)C=O,"[85.299808405977, 83.2622866829848, None, 67.2859075430145, None, None, 70.3719968049988, None, 100.513136602019, None, None, 90.0845645310244, None, None, None, None, None, None, None, 88.3526396910097]"
Cc1cc(CO)c(C)nn1,"[101.730504062013, None, None, 98.8734555850211, 84.4583188370327, None, 101.323250721043, None, None, None, 91.588076095045, None, None, 112.252574974057, 81.3471292149334, None, 104.620810516028, 91.7261280750175, None, None]"
Cc1cc(CO)cnn1,"[101.724856480992, None, None, 98.9236563050371, 84.169037188014, None, None, None, None, 91.6608671390396, None, None, 111.182044620049, 81.0371397690383, None, 103.144281839011, 106.907453312033]"
Cc1ccc(N)nn1,"[102.078771557026, None, None, None, 108.077130088041, None, None, None, 90.5269583760132, None, None, 110.319219745016, 110.49115721101, 96.4669585699261, None]"
COC1CCC1,"[83.4618345449804, 88.8734721609788, None, None, None, None, 95.1724075030199, None, None, 94.5147780710038, None, None, 99.1382643829946, None, None, None]"
CC(C)C(CO)C(C)C,"[None, None, 81.3308139810102, 81.4795336140271, 92.5324771400149, None, None, None, None, None, None, None, None, None, None, 93.2572500350398, 91.6069013650332, None, 101.45942017402, None, None, None, None, None, None, None]"
CCC[C@H](CO)C(C)C,"[87.7521135779564, 84.9176554249788, None, None, 92.9547906969831, None, 83.9719993620121, None, 99.3045542680028, None, None, 95.6311165820032, None, 94.5091304900181, None, None, 91.8051942089963, None, 101.876713659001, 91.30130448202, None, None, None, None, None, None]"
Nc1n[nH]c(CCCO)n1,"[113.775539317029, None, None, None, None, None, 87.8261596400191, 96.1889720830216, None, None, 94.3585283300416, None, 89.4281901170408, 87.6128065800228, None, 97.203654136028, None, 93.4222849020155, None, 103.865289680045]"
COC1=NCCOC1,"[79.4363643100135, 102.433941650985, None, None, None, None, None, None, 98.085931790012, None, None, 88.3099690790104, None, 95.5213025069951, None, 84.7281477069935, None]"
O=C1C=CC2(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, 112.069969855019, 107.285213730007, 95.3004193390178, None, 91.4368464259988, None, None, None, None, None]"
CC(=O)OCC(C)=C(C)C,"[94.0730117349777, None, 100.53886447099, 77.9140274760047, 93.6814461190032, 97.6573431429883, None, 95.6486868339945, None, 97.251972329013, None, None, 81.6119380130139, None, 85.0927304360005, None, None, 85.4686083270145, None, None, None, None, None]"
CN1CCO[C@H](CN)C1,"[81.4832986679819, None, None, None, None, None, 88.4932017070115, None, None, 92.0831806960078, None, None, 91.7160879310072, None, 95.7264979500121, None, None, 90.4893078360013, None, 98.8075671400092, None, 91.5428954470164, None]"
C=C1C[C@@H]1C,"[None, None, None, None, None, 106.607504010006, None, 97.0053612920114, None, None, 97.8343006810052, None, None]"
CC1C=C1,"[90.2903874829684, None, None, None, None, None, None, 97.8920315089665, None, None]"
C=C1CC1=C,"[None, None, None, None, None, 107.60963588299, None, 86.7449616329845, None, None, None]"
CCC1=NN(C(C)C)CC1,"[71.2134863740145, 102.811702068959, None, None, 71.8115024510028, 82.0122887550018, None, None, None, None, 100.102118207022, None, None, 79.5901040150177, None, 89.6490732850181, None, None, None, None, None, None, 87.0775414030187, None, 78.8822738630213, None]"
COC(=O)[C@H](O)C(C)=O,"[None, 99.6798046499828, None, None, None, None, 87.0141629939647, None, 98.5559360310024, None, None, None, 106.767518804994, 94.8379452060083, None, None]"
CCC(CC)N(C)C,"[None, 78.915531839973, None, None, 76.5328801669961, 76.7430956819648, None, None, None, None, None, None, 91.8604150009995, None, None, None, None, None, 89.4564280220051, None, None, None, None, None]"
CCCC/C(CCC)=N/C,"[89.3604191449978, None, 78.2346845749799, 84.5380124799742, 84.6214711769775, 77.7226372309885, 89.4244250629789, None, 73.0464401630238, 100.008619366009, None, None, 97.1842013570057, None, 96.6520737249938, None, 86.486427925013, None, 87.9202859899955, None, 96.965828225022, None, 100.307941159002, None, None, 85.9863032519916, None, None]"
CCC[C@H](C)C(=O)C(C)C,"[89.7921453369779, None, None, None, None, None, 80.8237867090062, 79.3397279239721, None, 98.9813871329983, None, None, 97.6761684130121, None, 97.5105060370023, None, None, 99.9113554710046, None, None, 86.4776427989995, None, None, None, None, None, None]"
CCCC/C(CC)=N/C,"[89.3553990730105, 87.1773153339808, 78.2390771380044, 84.7915261159762, 84.1338966839601, 79.2085785430179, None, 72.2426011339844, 99.9885390779881, None, None, 97.1754162309923, None, 96.5974804419889, None, 86.4807803439916, None, 87.2438312879913, None, 100.080155392006, None, None, 85.9724980539908, None, None]"
CC[C@H](C)C(=O)C(C)C,"[None, None, None, None, None, 80.809354002007, 79.3190201269887, None, 100.654326127019, None, None, None, None, None, 99.8642922960164, None, None, 86.4431298040153, None, None, None, None, None, None]"
CCCCCC/C(C)=N/C,"[88.8759821970082, 87.403846082944, 88.1687795540102, 87.6768124980038, 78.2171143230242, 85.7911479530206, 87.2852468820294, None, 72.949176267984, 100.092078063048, None, None, 96.7261197870208, None, 97.2155768070335, None, 97.5563141940293, None, 95.830036935036, None, 86.6364025760267, None, 91.5485430280378, None, None, 86.0547017330329, None, None]"
CCCCC/C(CC)=N/C,"[89.0792951129942, 87.6159441249792, 87.4113761909963, 78.1079277569789, 84.8072138410079, 84.1420543009751, 79.1652804219845, None, 72.2112256839923, 100.134121166013, None, None, 96.3169839190194, None, 97.3843767279997, None, 95.3525025859933, None, 86.4650926189955, None, 87.2551264499984, None, None, None, None, 85.8953144470073, None, None]"
CC[C@H](C)OC(C)C,"[90.1454329039777, None, None, None, 85.8708415959977, 85.3468715809652, None, None, None, None, 98.4260416680093, None, None, 100.506234003001, None, None, 92.4941990910045, None, None, None, None, None, None]"
CCCCCOCCC,"[89.3786169060232, 87.2325361259841, 88.6494514479737, 85.4629607459931, 86.4569350019805, 85.5652447129846, None, None, 100.126591057996, None, None, 97.1559634520057, None, 97.0034787649983, None, 98.2528491840186, None, 93.4837807840029, None, 93.6701509569961, None, 98.1097771319874, None, 99.9000603090331, None, None]"
N#CCCOCCCCO,"[None, None, 80.4955995019431, 85.7654200840499, 89.3001782810429, 86.871718451039, 90.4880528180044, 86.9388619140478, 96.532219506011, 93.4379726270472, None, 92.0047420710275, None, 92.543772302022, None, 96.3119638470321, None, 96.7041569720406, None, 91.79578157402, None, 103.197620104019]"
CC(C)N1CCCC[C@@H]1C,"[80.7271503229649, None, 75.7120983949996, None, None, None, None, None, None, None, None, None, None, 92.865684418994, None, None, None, 89.7664174680072, None, 98.8684355129982, None, 97.4088495790093, None, 98.9374615030022, None, None, 99.6885897759963, None, None]"
C#Cc1cccc(O)c1O,"[None, 141.940653273008, None, None, None, None, 115.663713898005, None, 118.237755815999, None, 125.268366652012, 113.237136595032, 111.99466877503, 113.44986214603, 83.66200991601, 82.4785279420374]"
C[C@@H]1CCO[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.661228726002, None, None, None, 99.6534492720137, None, 94.7638991440169, None, None, 103.670761890001, 100.232640079014, None]"
COCC(=O)COC,"[84.3441121990357, 76.5429203110065, 78.3250458710371, None, None, None, None, 96.2002672450287, None, None, 80.4698716330437, None, None, None, None, None, None]"
C#C[C@H](C)OCCO,"[None, None, None, None, 90.144805395015, 85.9850482339948, 97.5927097160088, 131.423602433023, None, 102.738911025, None, None, 96.1908546100168, None, 94.2029060980065, None, None]"
C#CC[C@H](C)OC=C,"[None, 126.363369856993, None, None, None, 101.768154601989, None, 131.660173325996, 88.6908670420118, None, None, 101.89742145602, None, None, 107.150926804025, 114.665347079029, None]"
C#CCCO[C@H](C)OCC,"[None, 125.518115233987, 75.4190516919904, 84.9189104429756, None, None, None, 83.983922032982, 87.094484145976, None, 89.5016086700337, None, 94.3171127360391, None, None, 102.289614581028, None, None, 93.3827518350083, None, 101.428044724028, None, None]"
C#CCO[C@H](C)OCC,"[None, 119.120033469983, 71.338988173983, None, None, None, 85.7070617469832, 86.4770152900011, 133.373272896023, 82.7508668480276, None, None, 102.425784034005, None, None, 92.6266034900269, None, 101.36027375202, None, None]"
C=C(C)[C@H](C)/C=C/C,"[None, 98.6670051240073, None, None, None, None, 101.323878230005, 109.840430378012, None, 88.501986833025, None, None, None, 100.455405774022, None, None, 107.363024846025, 106.293749510013, 86.8190076950294, None, None]"
COc1ccnc(OC)c1,"[77.8657092830197, 103.796891199039, None, None, None, None, 105.10838500901, 78.9751451950009, None, None, 97.5324688520182, None, None, 115.369412177035, 106.696610288031, None, None, None, 116.867903669033]"
COc1cncc(OC)c1,"[70.7303044440216, 102.368680715043, None, None, None, None, None, None, None, None, 96.9771233869935, None, None, 107.464681304053, None, None, None, None, 113.002448229054]"
O[C@@H]1CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 102.413861363, None, 96.6859592110152, None, 100.498076386021, None, None, None, None, 100.11717842302, None, None, None, None]"
CCC(C#N)(CC)C(N)=O,"[None, 74.8618237000061, None, None, None, None, 76.0616209080088, 102.677415143048, None, None, None, None, None, None, None, None, None, None, None, 114.29135171501, None]"
CCC(CC)N1CCCC1,"[None, 79.1452001339639, None, None, 75.7334337009814, None, None, None, None, None, None, None, None, None, None, 90.1284901609848, None, None, None, None, None, 88.2836137010056, None, 95.5156549260094, None, None, None, None, None]"
N[C@@H]1CCCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 105.50371567901, None, None, 97.6140450220262, None, 95.3550126220226, None, 92.9434955350116, None, 94.571881390038, None, 96.3722047110227, None, 90.4541673320186, None]"
O=C(O)[C@@H]1CCCCC1=O,"[None, 110.202503071025, None, None, None, None, None, None, None, None, 111.830888926016, None, 97.3473536970219, None, 97.465325389045, None, 97.1942415010161, None, 87.3210148950461, None]"
c1ccc(CC2=NC2)cc1,"[None, None, None, 90.4560498590139, 83.9356038400327, None, None, None, None, None, None, 111.433048220022, 111.138746499051, 111.183927147044, 78.9682425960183, None, 101.607512298038, None, None, None]"
CCCCC1=NC1,"[90.0193035950108, 89.2995507720088, 78.679588455998, 95.7459507289987, None, None, None, None, None, None, 97.6234576569668, None, 98.3614082410298, None, 87.0587161330306, None, 101.006358676022, None]"
CCCC[C@@H]1CCC(=O)N1,"[89.2506050699897, 86.6991534759753, 88.6902395330134, None, None, None, None, None, None, None, 100.201264629022, None, None, 96.9382178290204, None, 96.3031787210186, None, 97.4640703710125, None, None, 96.4732336600173, None, 93.9337047370084, None, 107.973591103017]"
Cc1c[nH]c(C(=O)O)c1,"[109.316460363015, None, None, None, 117.865642979011, None, 111.132471408996, None, None, 90.8614206730605, None, None, 117.926511352035, 96.876721946926, None, None]"
Cc1c[nH]c(C#N)c1,"[109.746304028, None, None, None, None, None, None, None, 91.0904614580173, None, None, 118.479974290029, 95.9053380150243, None]"
CC1(c2ccn[nH]2)CC1,"[88.0231974659854, 115.835651363999, None, None, None, None, None, None, None, None, 97.5864346260246, None, None, 118.13045177702, 115.071972911037, 102.89014069401, None, None, None, None]"
CC(C)(C)N1CC(N)C1,"[80.1197216110003, None, None, 78.1662860940099, None, None, 90.5188007589981, None, None, 100.881484385016, None, None, None, None, None, None, None, None, None, None, 93.5917123320158, 98.4574171180015, None, None, None]"
CN1CCC(=O)N1C,"[60.9166911929725, None, None, None, None, None, 64.0912592240188, None, 94.3409580780146, None, None, 91.7393057640199, None, 94.1545879050214, None, 91.5792909689959, None, None]"
CC1(C)[C@@H]2CC[C@@]1(C)CN2,"[90.5740215509657, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6094031130302, None, 96.7750654890043, None, 99.0309603440159, None, None, 91.096109039003, None, 91.1437997230253]"
C1=CCOOC1,"[None, None, None, None, None, None, 110.203130580024, None, 82.5186885180074, None, None, None]"
C=CCCCCCC(=O)O,"[None, 99.5015920940047, 74.102537809997, 88.4430009869599, 88.2754560840262, 85.5464194429964, 95.343089951017, None, 111.719819833011, 109.517890752042, None, 105.561446507043, 84.3001865690396, None, 95.801799030036, None, 97.4916807670498, None, 98.205158500032, None, 92.4584310780235, None, 111.992158739037]"
CC[C@H](O)CCC(C)C,"[89.8203832419066, None, None, None, 87.9987246150115, 84.2851263530063, 87.2155933829912, None, 98.9192637420482, None, None, 97.2751901620257, None, None, 103.670134381038, 97.1170578940326, None, 95.6819448110176, None, 94.9050886690171, None, None, None, None, None, None]"
CC[C@H](C)C[C@H](O)CC,"[87.8769878689978, None, None, None, None, None, None, 89.8122256249629, 98.9211462690077, None, None, 95.5784058259936, None, None, 99.5298299990048, None, None, 96.3326716440155, None, None, 103.544632580999, 97.0637196289889, None, 98.9136161609911, None, None]"
CCCC[C@H](O)C(C)C,"[89.7896353010199, 86.6125572339799, 87.6899901870062, None, None, None, 87.4716170550225, None, 100.090195536017, None, None, 96.9833984770133, None, 96.255488037032, None, 96.7756929980027, None, None, 103.018780039006, 94.2970324480185, None, None, None, None, None, None]"
O=C(O)C12CCC(CC1)C2,"[None, 110.629209190982, 102.399428655965, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.154442512008, None, None, None, None, 103.853994518002, None]"
C[C@H](O)c1ccccn1,"[None, None, None, None, None, None, None, None, None, 101.727366517021, None, None, None, 105.093324793048, 111.716054779021, 110.587793597016, 112.861258704018, 106.754968625026]"
NC(=O)[C@@H]1CCCOC1,"[103.146164366006, None, None, None, None, None, None, None, None, 119.907557265027, None, None, 99.3164769390084, None, 100.132866148016, None, 96.6878417380105, None, 96.732394877005, None]"
COC(=O)[C@@H]1CCCOC1,"[92.5707551890252, 100.981885825013, None, None, None, None, None, None, None, None, 98.2490841300281, None, None, None, 97.9397221930244, None, 98.84961024301, None, 94.9119912680354, None, 95.641784235012, None]"
CCC(O)(C1CC1)C1CC1,"[91.0415157560339, 81.504006465001, 95.6505693610254, 90.8350652949844, None, None, None, None, None, None, None, 97.9949429850277, None, None, 96.7317673680423, None, 103.918000436019, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CC1CC1,"[None, None, None, 98.6318646199891, None, None, None, 101.49142313301, None, None, None, 105.179921035008, 97.0379917600182, None, 104.414987564013, None, None, None, None]"
Nc1nocc1CCCO,"[114.215423125988, None, None, None, None, None, None, 88.4605712389869, 98.4448669379975, None, 93.2020292430009, None, 115.971193308014, 89.4689782020091, None, 98.35513315101, None, 94.2901298490003, None, 103.918000436019]"
CC=C(C1CC1)C1CC1,"[99.5097497108771, None, 103.639386439973, None, None, None, None, None, None, None, 84.1338966839957, None, None, None, 92.9679683859854, None, None, None, None, None, None, None, None, None]"
CN1CCCC[C@@H]1C#N,"[84.1828423859792, None, None, None, None, None, None, None, None, 95.6599819960017, None, None, 92.2011523879953, None, 102.289614580993, None, 98.1474276719994, None, 99.8517421160124, None, None]"
O=C(O)/C=C1/CCC(=O)O1,"[None, 111.29625125801, 107.669249238036, None, None, None, None, None, None, None, 111.250443101055, 112.430160021072, 85.4334678230319, None, 92.8543892570582, None]"
C=C=CC[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 112.673633512993, 90.1636306650031, None, None, 87.6065314900029, None, None, 102.512380276001, None, None]"
OCCc1cc(CO)[nH]n1,"[98.3049324309941, 80.1454494800067, 110.307297073939, None, None, 106.968949194021, 83.9851770510145, None, None, None, 106.301279617994, 93.3162358809979, None, 90.4886803270028, None, 119.50469648701, 83.567883565998, None, 103.385872804007, 104.599475210011]"
N#Cc1cn[nH]n1,"[None, None, None, None, None, None, None, 119.671613881017, 116.210901746015]"
C=C(C)c1nn[nH]n1,"[None, None, 122.65918423, None, None, None, None, None, 111.407320351015, None, 88.5540700800005, None, None, 103.769908312001]"
C=Cc1nnc(C)o1,"[None, 126.202727552971, None, None, None, 116.205881674028, None, None, 111.20777248902, None, None, 91.0998740930292, None, None]"
C=Cc1nn[nH]n1,"[None, 125.137217270986, None, None, None, None, None, 111.014499717008, None, None, 104.336548939032]"
CNCc1cccc(N)c1,"[83.1349023559854, 72.3028419980107, 93.2428173280049, None, None, None, None, 105.604744628005, None, None, 91.3006769729859, None, None, 93.0238166870228, 79.1200997739916, None, 111.716682288019, 110.251448773009, 111.916230150014, 92.9077275219949, None, 111.661461496016]"
CN(C)[C@@H]1CCC[C@@H]1O,"[78.8163854180093, None, None, None, None, None, None, None, None, 92.6924919350032, None, None, None, None, None, None, 95.9040829969918, None, 95.0707510449912, None, 96.7719279440122, None, None, 102.021668237991]"
O=C1CC=CCCN1,"[None, None, None, None, None, None, None, None, 82.2080715630069, None, 105.595959501992, 106.463176940014, 84.9741312350145, None, 92.7339075290057, None, 107.684309453998]"
CCC/C=C1/C=CC(=O)O1,"[None, 65.2427382389652, 104.858008918, None, None, None, None, None, None, None, 99.911982980003, None, None, 97.2049091540248, None, 74.184113980005, None, 109.507223098997, 115.997548686019, 118.435421150999]"
CC(=O)OC1=CC(=O)CC1,"[None, None, 77.2984411469894, 108.538976712016, None, None, None, None, None, None, 96.884252055014, None, None, 118.479974290029, 93.4429926990346, None, None, None]"
CC(C)[C@]12C=C[C@H](C)[C@H]1C2,"[85.5457919339623, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8906559620179, None, None, None, 111.170749458006, 112.411334751013, None, 100.698251757015, None, None, None, 107.044250274009, None]"
CN(C#N)c1ccccc1,"[69.8492818079988, None, None, 93.3595340019956, None, None, None, None, None, None, 95.4855344940141, None, None, 110.732120667008, 111.146904115995, 112.248182410997, None, None]"
CCC1=CC(=O)C[C@H](C)O1,"[78.3081031279728, 101.771292146981, None, None, None, None, None, None, None, None, 100.892779547024, None, None, 85.0349996080035, None, 114.791476388032, 94.1558429230183, None, None, 101.890518857037, None, None]"
CC[C@H](OC)C(=O)OC,"[91.2398086000683, None, None, None, None, None, 99.5404976520492, None, 100.580280065064, None, None, 98.3708208760774, None, None, 96.0772754810539, None, None, 98.2785770530606, None, None]"
O=Cc1cocc1CO,"[None, 109.53044093201, None, None, None, None, 110.638621825994, 89.2192296199976, None, 91.0032377070235, 117.583891438009, 118.914838027001, 81.1406787540266, None, 108.479990866022]"
COC(C)(C)[C@H](N)C(=O)O,"[85.9536727840026, 84.9239305150343, 84.8461193990167, None, None, None, None, None, 113.399033917052, 95.0142752350268, None, None, None, None, None, None, None, None, None, 102.116422097073, None, None]"
N[C@@H]1NNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 107.457778704999, None, None, 85.4409979310129, 84.561857822021, None]"
CCNC(=O)OCCO,"[84.6691618610711, 99.4062107260315, 105.452259940962, None, 101.932561960074, 95.9304383750323, 88.3049490070588, 98.2553592200479, 101.159470872028, None, None, 92.320379098051, None, 108.446105380037, 97.7702947630598, None, 95.7139477700438, None, 106.318849870021]"
CCOC(=O)NC=O,"[None, 98.6933605020121, 105.491793008041, None, None, None, None, 101.719208900042, None, None, 96.7323948770407, None, 124.453232461036, 96.1663817590073]"
CCCCC(C)=C=C(C)C,"[89.2380548900214, 87.1233495599744, 76.975274011985, None, None, None, None, None, None, 99.392405527995, None, None, 97.0907025159921, None, 96.3778522920084, None, 87.3379576380033, None, 89.2173470930024, None, None, 89.898821866994, None, None, None, None, None]"
CCCNC(=O)OCCO,"[90.4886803269672, 83.1681603329728, 99.8787250030156, 106.385993332923, None, 101.983390188981, None, 88.286751245962, 98.3118350299766, 99.9308082500982, None, None, 97.5676093560008, None, 92.9503981341011, None, 108.629338007966, 97.7433118759852, None, 95.7302630040026, None, None]"
N#C/C=C/C=C/C=O,"[None, None, None, 118.319331985971, None, 97.0354817239889, None, 106.237901209012, 110.42024869401, None, 112.184804002014, None]"
CCO/C=N/C(=O)OCC,"[90.8576556190343, 87.8556525629804, None, None, 93.2955280840145, None, 99.3560100059799, None, None, None, None, None, 96.4977065109912, None, 110.413346095028, 95.8043090660297, None, 101.502718295053, None, None]"
CCOCN1CCOCC1,"[85.8024431149921, 85.5401443529766, 80.5163072989978, 79.7683165709958, None, None, None, None, None, None, 98.9500116830062, None, None, 92.110163583011, None, 92.2814735400422, None, 89.7350420180151, None, 93.4906833829142, None, None, None, None, None]"
COCN1CCCCC1,"[87.2080632749745, 82.2419570490283, None, None, None, None, None, None, None, 94.8530054220416, None, None, 92.4835314380314, None, 91.0873239130252, None, 98.826392410033, None, 97.7332717320463, None, None, None, None, None]"
CC(=O)c1c[nH]cc1C,"[84.2449657770007, None, None, None, None, None, None, 109.17087827499, None, 95.6781797570271, None, None, 117.343555491009, 95.8112116650122, 118.417850899008, 90.6970133150119, None, None]"
C[C@@H]1OCC(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.662483744034, None, None, None, 79.7946719490363, None, None, 104.149551257041]"
CCCOCCOCC,"[90.2357942000349, 85.7039242019911, 85.0927304360005, 86.4858004160146, 82.4691153070255, 85.7058067289864, 85.2910232799992, None, 100.026189618036, None, None, 98.1580953250438, None, 93.9500199710386, None, 94.8850083810321, None, 94.8693206560717, None, 93.8213806260423, None, 101.343331009063, None, None]"
CCCOCCOCCC,"[90.5043680519989, None, 85.5953651449799, 86.7437066149698, 82.7100787629879, None, None, None, None, 100.236405133004, None, None, 98.3990587808991, None, 94.2154562780104, None, 95.122206783004, None, None, None, None, None, None, None, None, None, None]"
C#C[C@H](C)OC,"[None, None, None, None, 86.9890626339924, 131.296218106024, None, 102.802916943016, None, None, 96.0408799590031, None, None]"
COCC#CCO,"[84.8166264759842, None, 118.575983167001, None, None, 82.4057368980072, 95.7189678420311, None, None, 80.7108350890417, None, 81.8165059470324, None, 103.102866245044]"
N=Nc1ccccc1NN,"[None, None, None, None, None, None, None, 91.4650843309989, 66.6345532010182, None, 64.5938939330339, 112.275165298, 112.118288048004, 110.58591107002, None, 85.5319867360329, 91.8911629420289, None]"
C=COCCOCC,"[None, 100.899682146006, 67.5469512869975, 85.329928838008, 85.6556060090061, 85.7472223229888, None, 115.807413458999, None, 108.752329772013, 97.7395468220304, None, 94.7864894680312, None, 93.9707277680219, None, 101.35650869803, None, None]"
C=C[C@@H]1C[C@@H]1C#N,"[None, None, None, None, None, None, None, 108.765507461015, None, 106.289984456023, None, None, None, None]"
CCC[C@H](O)C#CCO,"[88.6080358540069, 90.2345391819668, None, None, None, None, 119.535444428004, 82.0825697630027, 100.24832780401, None, None, 96.4418582100251, None, 98.542758342, None, None, 104.837301121017, 81.5366369330256, None, 103.990163971015]"
CCN(CC)C(=O)O,"[83.3187624929849, 93.8904066159751, None, None, 100.45415075599, None, 110.09331650498, 100.741549877906, None, None, 92.2814735400065, None, None, None, None, None, None, 110.464801833005]"
CC1(CC=O)OCCO1,"[87.3549003810319, 77.4208054020372, 84.1376617380219, None, None, None, None, None, None, 101.581156920033, None, None, 91.5567006450172, None, 88.0451602810369, None, None, None, None]"
O=C1CCC[C@@H]2NCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 89.7595148690246, None, 98.7975269959988, None, 99.4055832169974, None, None, 91.2780866490073, 89.9176471370178, None, 97.1816913210121, None, None]"
Cc1ccc(/C=C/C#N)o1,"[113.269139553987, None, None, None, 129.544840486987, None, None, None, None, None, 84.1156989230417, None, None, 118.803141425034, 118.442951259051, None, 106.992794536032]"
O=NNc1ccccn1,"[None, 38.2259657530111, 80.7014224539942, None, None, None, None, None, None, 84.376742666989, 111.367787284008, 108.80190298303, 111.297506276043, 106.859135119013]"
CC1=N[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 91.7512284350255, None, None, None, 111.247305556027, 110.916608313006, 111.389750099024, None, None]"
C[C@H]1CC[C@@H](C)N1C,"[None, None, None, None, None, None, 79.6239895010035, None, 99.9226506330118, None, None, None, 96.141908907962, None, 96.1205736020159, None, None, 99.9094729440094, None, None, 90.7754519399922, None, None]"
CC(O)(C1CC1)C1CC1,"[83.6626374250441, 95.0500432480078, 91.0201804500164, None, None, None, None, None, None, None, 102.369935733039, None, None, 106.854742556024, None, None, None, None, None, None, None, None, None, None]"
CCCC(=O)[C@](C)(O)CC,"[89.9747504560163, 82.6410527729838, 85.9938333600083, None, None, None, None, None, 90.4158892829726, 100.610400497059, None, None, 97.8732062390497, None, 89.6478182670213, None, 100.526314290986, None, None, 105.541366218987, 96.8892721270013, None, 100.64993356403, None, None]"
CCC(=O)[C@](C)(O)CC,"[84.0460454240035, 85.4253102059812, None, None, None, None, None, 90.6850906440063, 100.549532124034, None, None, 88.8609219810105, None, 100.695741720986, None, None, 105.070734468998, 97.3078206300147, None, 100.646168510004, None, None]"
O=NN1CCNC(=O)C1,"[None, 44.0781146869674, None, None, None, None, None, None, None, 89.9797705280036, None, 91.709185331989, None, 109.823487635019, 82.5619866390051, None]"
ONC1=NCCNC1,"[61.0152101060091, 81.9143973509636, None, None, None, None, None, None, 70.915419599018, 77.6303934080074, 86.6514627920244, None, 91.6828299540198, None, 93.9569225700211, 79.2531316820124, None]"
N#CCNCCNCC#N,"[None, None, 77.678084091994, 87.5437805900187, 80.6505942250155, None, None, None, None, 86.3289231660183, None, 98.6293545840311, 93.7517271270398, None, None, None, None, None, None]"
O=C1NC[C@@H](O)[C@@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 107.607753356049, 91.3144821710224, None, None, 111.330136743996, None, 109.305165201044, None, 111.291231186023]"
CC(=O)N1CCC[C@@H]1C,"[87.1195845060196, None, 92.9510256429925, None, None, None, None, None, None, 97.8299081180163, None, None, 89.3121009520128, None, 97.0819173900143, None, 97.6724033590216, None, None, 100.730882225004, None, None]"
C=C=CCOC(C)=O,"[None, None, None, 81.0245895890343, 100.403950035974, 94.8059422469821, None, 90.581551659018, None, 89.8072055530112, 84.8461193990167, None, 97.2808377430114, None, None]"
C=C=CC(=O)OC,"[None, None, None, None, 101.239792024004, None, 89.6189528530228, None, None, None, None, None]"
ON=C1CCC(O)CC1,"[62.7264271490047, None, None, None, None, 96.7951457769893, None, None, None, 82.1509682440084, None, None, None, None, 92.8932948150313, 103.959416030021, None, None, None, None]"
C=C=CCO,"[None, None, None, 83.3313126730246, None, None, 89.6233454159939, 83.2315387419911, None, 103.482509189977]"
C=C1CC12CC2,"[None, None, None, None, None, None, None, 106.994677062991, None, 96.7819680879869, None, None, None, None, None]"
On1cnc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 75.0632540889969, 115.452243365004, 113.035078697008, 111.50834930001, 111.475718831985, 112.889496609018]"
CC(=O)C[C@H](C)N,"[84.7708183189215, None, 84.1502119179189, None, None, None, 95.0933413689699, None, None, 90.639909995942, None, None, 100.636755874957, None, None, 99.2750613449703, None]"
Cn1nccn1,"[None, None, None, None, None, None, 93.8835040169925, None, None, 117.928393879031, None]"
CC(C)(C)CCCN,"[86.0082660670075, None, None, 83.8188871660063, 87.4866772709845, 79.7695715889926, 86.608164670991, 100.104628243016, None, None, None, None, None, None, None, None, 96.2642731630098, None, 95.9065930330211, None, 90.916013955994, None, 98.2572417470075, None]"
CC1(C)CC(=O)C=CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.431070028029, None, 115.251440485048, 107.407577985019]"
C#CC(=O)C=C(C)C,"[None, 111.778178170006, None, None, None, 97.713818953024, None, 131.075962447009, 106.947613888003, 84.676064460018, None, None, None, None, None]"
CC1(C)CCC1,"[88.3463646010077, None, None, None, None, None, 100.695114211988, None, None, None, None, None, 99.2813364349901, None, 98.1587228339887, None, None, None]"
CC[C@H](C)C#N,"[91.9162633020012, None, None, None, None, 100.572122448013, None, None, 98.5352282340012, None, None, 102.128972276988, None, None]"
CCCCN(CO)CO,"[89.6948814419738, 87.0681287679711, 82.0769221819813, None, None, 92.8223862979963, None, None, 100.607262952031, None, None, 97.4741105150229, None, 96.8453464970052, None, 92.8317989330082, None, 91.8127243169772, None, 100.538864471025, None, None, None]"
CCCCC#CC(=O)OC,"[None, 89.9408649699592, 77.7910357118872, 127.119518201975, None, 122.782803503009, None, 96.5755176270087, 92.9391029720227, None, None, None, 97.3235083550107, None, 98.7510913300091, None, 86.7656694300214, None, 98.035731069996, None, None]"
CC[C@H](C)C#CC(=O)O,"[91.4512791330337, None, None, None, None, 123.308028536003, None, 107.022287459029, 100.407087581037, None, None, 98.2917547420274, None, None, 101.844083191047, None, None, None]"
CCC[C@H](O)[C@](C)(O)CC,"[88.1348940679887, 86.9382344049781, None, None, None, None, None, None, 87.8807529229883, 99.9050803810204, None, None, 95.809329138017, None, 96.5717525730182, None, None, 103.536474964019, 99.990421605019, None, None, 103.784341019, 95.7202228599923, None, 97.9698426250197, None, None]"
C#CC1OCCO1,"[None, 115.792980752, None, None, None, None, None, 131.299355651016, 83.1028993969949, None, None, None, None]"
CC1=CC(=O)NC(C)(C)C1,"[101.891773874963, None, None, None, None, None, None, None, None, None, 86.645815211003, None, None, 113.739143795013, 107.36867242701, None, None, None, None, None, None, 84.4746340709915, None]"
C=C(C)CC(N)=O,"[None, 99.6823146860122, None, 76.1482171500042, 102.472219699995, None, 110.528180242023, None, 89.1320058690038, None, None, None, None, 114.149534681012, None]"
C=C[C@](C)(O)[C@H](O)C(=C)C,"[None, None, None, None, None, None, None, None, 97.6705208319907, 110.058176001033, None, 107.907702658041, 101.557311578022, None, None, 106.392895932048, None, 105.507480733037, 110.173637657027, None, 88.3513846730485, None, None]"
OCC#CC1OCCO1,"[82.0179363360232, 119.479596127038, None, 116.128070558046, None, None, None, None, None, 104.020284403046, 81.848508906023, None, 81.6382933910186, None, None, None, None]"
C=CCCNCCC=C,"[None, 99.2712962910155, 67.4201944689965, 82.8864087920064, None, None, None, None, 109.588799269005, None, 105.915989092004, 84.2104527820165, None, 89.0347419739997, None, 92.8826271620226, None, None, None, None, None, None, None]"
NC(=O)C1=CNC=CC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.475976465989, 80.7083250530124, 111.361512193988, 111.510859336004, 70.4548279930037, None]"
C=C1C[C@@H]1C(=O)OCC,"[None, None, None, None, None, 99.7638908560202, 93.6701509569961, 89.5706346600021, None, 106.68280509003, None, 96.0603327380253, None, None, 95.5426378130126, None, 101.438084868038, None, None]"
C#C/C=C/C[C@H](N)C(=O)O,"[None, 136.328840286016, None, 103.225230499985, None, None, None, None, 111.807671093003, 129.027773071008, 100.141023765031, 108.080267633033, 81.3113612020237, None, None, 101.770664638019, None, None]"
CCO/C=C\C(C)(C)C,"[87.9209134990296, None, 95.9524011900125, None, 97.1057627320254, 74.1075578820199, None, None, 101.525308619032, None, None, 93.9933180920362, None, 104.897541985007, None, 99.8994328000347, None, None, None, None, None, None, None, None]"
CC(C)n1cccn1,"[83.0922317440575, None, 98.5791538640151, None, None, None, None, None, None, None, None, 90.165513192034, None, None, None, 117.837405074046, 119.034064737021, 115.262735647019]"
CC(=O)C[C@@H]1C=CCCC1,"[84.9258130420295, None, 84.4206682970208, None, None, None, None, None, None, None, 95.0964789140333, None, None, 90.8200050790224, None, None, 107.656071549034, 107.639756315039, 83.9312112770081, None, 96.9426103920093, None, 97.5883171530199, None]"
CC(=O)C[C@@H]1CCCOC1,"[84.8147439490246, None, 83.6657749700005, None, None, None, None, None, None, None, 95.1184417290135, None, None, 90.398319031017, None, None, 97.6485580170105, None, 97.9227794500315, None, 94.5907066600261, None, 94.0974845860229, None]"
COc1cc(N)nc(N)c1,"[77.1748218739805, 102.902690874014, None, None, 107.347337120993, None, None, None, None, None, 96.9331977570331, None, None, 115.766625374031, 96.2736857980217, None, None, None, None]"
N[C@H](C=C(O)O)C(=O)O,"[None, None, None, 120.325478259007, None, None, None, None, 106.786971583981, None, None, 112.72571676004, 76.6558719310066, None, None]"
CC(C)(C)[C@@H]1OCOO1,"[87.2281435630309, None, None, None, None, None, None, None, None, 100.888386984035, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1C=CCCC1,"[85.599130199006, 86.5215684289956, None, None, None, None, None, None, None, 95.3110869919908, None, None, 93.9506474800013, None, None, 107.831774069018, 107.634108734018, 83.3400977990024, None, 97.5556866849952, None, 97.5964747699993, None]"
OC1C2C3C2C2C1C32,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.1422870710246, None, None, None, None, None, None]"
CN(C)C1CC1,"[77.6316484260042, None, 89.8649363810082, None, None, None, 92.0599628629951, None, None, None, None, None, 97.9303095580125, None, None, None, None]"
OCCC[C@H](O)CCO,"[97.9654500619951, 87.5977463639894, 92.523064505003, None, None, None, 90.1786908810007, 96.825893717983, 104.328391322017, 92.249470581016, None, 96.5792826809992, None, 97.0279516160079, None, None, 108.406572313029, 99.4250359960197, None, 94.293267394028, None, 104.75133238802]"
Cn1ccnc1CCO,"[81.2712006260181, None, None, None, None, 112.783447588001, 79.0466812209986, 99.2210955709995, None, 93.7084290060065, None, None, 119.001434268997, 115.934797785999, 88.6858469700245, None, 93.3771042540226, None, 106.067218761015]"
CCO[C@H](C)n1ccnc1,"[88.8433517290192, 88.7711881939874, None, None, None, None, None, None, None, None, 101.536603781003, None, None, 94.7099333700105, None, None, 101.889263839005, None, None, 118.619281287998, 115.456008418995, 114.537962751994]"
C=CCn1ccnc1CO,"[None, 93.8289107340233, 66.7293070599573, None, None, None, None, 106.403563585021, 84.7281477069935, None, 109.932674201029, None, 106.960164068007, 80.6198462840218, None, 118.893502721019, 115.765997864997, 80.9210506040104, None, 104.903817075027]"
C#CCn1ccnc1,"[None, 115.197474711006, 69.1853772859985, None, None, None, None, None, 132.039188762038, 81.5924852340273, None, 119.367272016036, 115.511229211034, 115.454125892035]"
CC[C@H](C(C)=O)[C@H](C)O,"[88.9657159840313, None, None, 86.7819846640515, None, None, None, None, 99.5888158450342, None, None, 96.7574952370486, None, None, 94.4658323690204, None, None, None, 101.290620253018, None, None, 106.02894071204]"
CCNC(=O)N(CC)CC,"[84.3692125589723, 90.8080824079812, 93.3162358809979, None, 89.9515326230036, 84.6390414289688, 80.8990877890301, None, None, 100.901564673001, None, None, 92.2457055270255, None, 100.881484385016, 89.8172456970216, None, 99.475864225034, None, None, None, None, None, None, None]"
CCCn1ccccc1=O,"[90.6945032789826, 82.9535522550152, 84.990446469009, None, None, None, None, None, None, None, 99.2229780980304, None, None, 97.3831217100386, None, None, None, 110.739650775024, 114.926390823012, 109.679788074061, 114.178400095046]"
CCn1ccc(C)cc1=O,"[84.8078413500063, 85.1328910120061, None, None, None, 102.84998011804, None, None, None, None, 101.618807460045, None, None, None, None, 110.715177924051, 114.814066712046, 90.8055723720232, None, None, 114.271898936024]"
CC#CN(C)C,"[103.845836901005, None, 113.325615363987, None, None, 86.839715491995, None, None, 92.218095131006, None, None, None, None, None]"
NCCCCCCCCO,"[86.5498063340313, 81.0660051830011, 87.8261596399835, 87.6084140169982, 87.9704867100115, 86.5435312439758, 87.9227960259892, 85.5815599470147, 94.904461159983, 98.2942647779853, None, 90.7754519399922, None, 97.4119871240014, None, 91.7731912500057, None, 97.3228808460123, None, 97.4075945610124, None, 97.2582474189971, None, 97.2607574549908, None, 93.5433941389951, None, 103.429798434003]"
N[C@@H]1C[C@@H]1C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 95.3073219380003, None, None, 108.136743442997, None, None, 93.291763030024, None, None, None, None, 95.8570198220036, None, None, None, None, None]"
C#CCn1cccc1,"[None, 114.246171067017, 68.0953941530039, None, None, None, None, None, 131.701588920035, 79.9126436410238, None, 117.971692000028, 117.519885520028, None, None]"
C=C=Cn1ccnc1,"[None, None, None, None, None, None, None, None, None, None, None, 119.198472095034, 115.715169636018, 114.95149118302]"
C=C=Cn1cccc1,"[None, None, None, None, None, None, None, None, 85.2640403930673, None, None, 118.311801878097, 117.652289919014, None, None]"
C[C@H](NCO)C(=O)O,"[None, None, 85.06637505796, 93.3858893800004, None, None, 109.338423177995, 100.226992498064, None, None, None, 95.6248414920191, 92.9108650669869, None, 105.794879855024, None]"
C=CCNN=C(C)C,"[None, None, 59.3805491609985, 62.3122712089803, None, 93.7718074149891, None, 109.672885475007, None, 107.554415091005, 76.4701292670119, None, 84.4853017240003, 84.7488555040126, None, None, None, None, None]"
C=CCN/N=C/CC,"[None, 91.7091853320246, 60.7196533670062, 62.5130740890083, None, None, 71.8623306800528, 109.64151002505, None, 107.757100498028, 76.2059479780368, None, 85.5407718620464, 100.080155392042, 80.1667847860242, None, 100.28911588905, None, None]"
C=CCN/N=C/C,"[None, None, 60.4968876719979, 62.7113669329714, None, None, 109.664100349029, None, 107.770905696029, 76.2787390220314, None, 85.3694619050152, 100.063840158012, 83.2290287060331, None, None]"
C=C1CC(C)(C)C1,"[None, None, None, 89.2562526510112, None, None, None, 109.330265561016, None, 87.295287026004, None, None, None, None, None, None, None, None, None]"
CCn1c(C)cccc1=O,"[83.7260158339911, None, None, 102.804171961049, None, None, None, None, None, None, 100.709546919023, None, None, None, None, 87.6611247730435, None, None, 114.295116769001, 109.576249089037, 114.366652795034]"
CC1(C)C[C@@H](O)[C@H]1O,"[87.6278667960204, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.3823653840204, None, None, 100.075135320019, None, None]"
CC1(C)[C@H](O)[C@H](O)C1(C)C,"[87.5588408060163, None, None, None, None, None, None, 87.56135084201, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CC1=CCC=CC=C1,"[None, None, None, None, None, None, None, None, None, None, 71.5711665040388, None, None, None, None, None]"
O=C1NCCCCN1,"[None, None, None, None, None, None, None, None, 100.995691023013, 90.59096429403, None, 98.2302588600043, None, None, None, None, None, None]"
CN(C)CC(C)(C)CO,"[77.0097870069692, None, 80.0613632740407, 79.5700237270327, 85.5539495510131, None, 83.6933853660022, 98.0212983629968, 92.0737680610316, None, None, None, None, None, 95.5821708800198, None, None, None, None, None, None, None, 91.894300487021, None, 104.864911517018]"
CCCC(=O)C(=O)C(C)C,"[89.3051983530302, 81.1130683579893, None, None, 73.9933512440229, None, None, 76.8083566179783, None, 100.243307732023, None, None, 97.6611081970144, None, 87.9033432470383, None, 84.8272941290286, None, None, None, None, None, None]"
COC(C)(CCN)OC,"[None, 89.0516847169569, 86.9915726699861, 85.7629100480206, 81.6665312960187, 85.7905204440222, None, None, None, None, None, 100.32927646502, None, None, 98.3043049220313, None, 89.8310508950224, None, 101.489540606015, None, None, None, None]"
COC(CC=O)OC,"[None, 87.059343642029, 79.2713294430378, 82.9184117509969, None, None, None, None, None, None, 93.2566225260057, 91.225375893069, None, 89.8310508950581, None, None, None]"
CCO/C=C/C=O,"[None, 71.4858252799689, 105.899673857974, None, 106.092319120987, None, 101.75309438592, None, None, None, None, 108.564077071917, 117.977967090012, None]"
N#CC(CC=O)CC=O,"[None, None, 73.4888340080126, None, None, None, None, None, 88.5722678409902, None, None, None, None, None, None]"
CCCC(=O)C(=O)C1CC1,"[89.3114734429787, 81.1726817129814, 84.2612810109951, None, 75.1329075879637, None, None, None, None, None, 100.227620006991, None, None, 97.6309877650191, None, 87.9886844710012, None, 102.262631693989, None, None, None, None]"
C=CCCC/C=C(\C)O,"[None, 99.1483045270406, 74.7306743189805, 72.6856224880073, 99.4444887750062, None, 101.089189863991, 109.665982876024, 109.552403747026, None, 105.58089928603, 83.7410760500244, None, 97.4094770880434, None, 82.7132163080156, None, 105.996937753014, 88.6871019880213, None, None, 80.1128190120178]"
OC1C=CC=CC=C1,"[70.6681810530001, None, None, None, None, None, None, None, 103.373322624039, 65.59853584203, None, None, None, None, None, None]"
COc1cccnn1,"[76.4858169919723, 106.159462583996, None, None, None, None, None, None, None, None, None, 112.576369618024, 111.164474368022, 108.580392306019]"
CN1C=CC=C(O)C=C1,"[56.2216688550196, None, None, None, None, 109.25559198999, None, None, None, None, None, None, 102.015393148007, 104.384867132017, 109.69610330802, 63.9720325139988, 103.934315670013, 99.6183087679954]"
C1CCN2CCCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.6014948420223, None, 98.8690630219966, None, 90.831927750028, None, 90.7541166340104, None, 99.2116829360233, None, 92.5538124459967, None, 98.3940387090188, None, 98.6933605020121, None]"
CN1CC(C#N)=C(N)C1=O,"[97.3856317459965, None, None, None, None, None, 123.123540890005, None, None, None, 91.917518319998, None, None, None, None, 95.9944442929777, None]"
c1cc2n(n1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 115.070717893005, 118.795611317017, 90.9185239920234, None, 98.012513237019, None, 97.8311631360131, None, 86.4010867010145, None]"
CCCCC(=O)C(C)(C)C,"[89.6647610100142, 88.1097937079808, 82.8864087919707, 82.1396730819656, None, 79.7206258870092, 76.669049620009, None, None, 99.0309603440159, None, None, 97.4659528979008, None, 98.1806856490224, None, 89.9101170290368, None, 99.4852768600103, None, None, None, None, None, None, None, None]"
CC1=NN=C(C)C1(C)C,"[105.368173734996, None, None, None, None, None, 74.5982699199938, None, None, 87.3398401650342, None, None, None, None, None, 100.244562750019, None, None, None, None, None]"
Cc1cocc(C)c1=O,"[108.964427813976, None, None, None, None, None, None, None, None, 90.9505269510139, None, None, 111.662089005014, None, None, None, None]"
CCCCO[C@H](C)O,"[88.8766097060066, 88.3237742769756, 86.1174526330172, 86.0126586299964, None, None, None, None, None, None, 96.7725554530106, None, 98.0846767720151, None, 93.9374697910346, None, None, 101.924404343023, None, None, 104.05479739803]"
CCO[C@H](C)CO,"[87.2538714321086, 86.7568843040792, None, None, None, 97.3448436610995, None, None, None, 93.5502967381204, None, None, 101.082914774114, None, None, 93.8289107340233, None, 103.982633863106]"
O=C1C=C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 114.820969311029, 110.374440537019, None, 98.7272459880336, None, 97.7665297090336, None, None]"
CC/C=C/CCC(C)=O,"[75.5495735639819, 99.4852768599389, None, 99.6873347580351, 69.3880626929862, 84.0115324290193, 85.6436833380362, None, 100.381987221029, None, None, 83.53713562504, None, 106.646409568015, 106.46066690402, 84.5524451870448, None, None, None, 95.0657309730396, None, None]"
COC=C1CCCCC1,"[57.1673249181289, 98.6381397101159, None, None, None, None, None, None, None, 95.2219807141088, None, None, 106.68155007214, 83.4342241491214, None, 97.6642457421135, None, 97.4590502991322, None, None, None, None, None]"
OCC[C@@H]1CO1,"[96.8447189880068, 85.8162483130286, None, None, None, None, 104.177789162041, 92.3793649440447, None, 96.7204722060351, None, None, 104.440715433019, None]"
O=C1CCNCC1,"[None, None, None, None, None, None, None, 90.4654624940258, None, 91.5309727760465, None, 95.7183403330327, None, None, None, None]"
CC1CCN(N)CC1,"[84.0473004420717, None, None, None, 61.7010774430966, None, None, None, 98.9261663411021, None, None, 93.8941716701082, None, None, None, None, 74.9590875950102, None, None, None, None, None]"
C1=CCCC=CCCC=C1,"[None, None, None, None, None, None, None, None, None, None, 92.0467851739927, 100.449130684002, 82.4433874379835, None, 88.3306768759938, None, 100.724607134985, None, None, None, None, None, None, None]"
C1=CC2=NCCCN2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.272156570028, 113.880960829012, 78.3765016090142, None, 99.0937112440001, None, 89.6064026730188, None, 110.868290120021, 114.857364833008]"
CCCOC[C@@H]1CCCO1,"[90.2596395419747, 85.6945115669792, 85.8394661460056, 87.1208395239807, None, None, None, None, None, None, 99.9063353990173, None, None, 98.0947169159898, None, 93.9155069760187, None, 94.5361133770213, None, None, 96.9212750859918, None, 96.5604574110111, None, 92.3705798179956, None]"
C#C[C@H](O)C(C)(C)C,"[None, None, None, None, 88.5434024270274, None, None, 131.347673844036, None, 104.790237946028, 100.120315968048, None, None, None, None, None, None, None, None]"
C/C(C#N)=C/C(C)C,"[98.0087481830285, None, None, None, 101.249832168014, 70.7503847320066, None, 89.2418199440476, None, None, 108.026929368025, 79.5762988170169, None, None, None, None, None, None]"
CC(C)/C=C/C#N,"[70.763562421009, None, 101.554801541993, None, None, None, None, None, None, 77.9554430700428, None, None, None, 108.311818454019, 105.481125355032]"
C#CCC(O)(CC)CC,"[None, 126.738620238973, 76.1701799649844, 99.8398194449712, 84.6647692979752, None, None, None, 131.635072965989, 89.8297958769899, None, 105.322993087003, None, None, None, None, None, None, None, None, None, None]"
C#CCC1(O)CCCC1,"[None, 126.464398806024, 76.0365205480009, 97.0643471379873, None, None, None, None, None, 131.518356292034, 90.0494240270061, None, 103.618678643026, None, None, None, None, None, None, None, None]"
C#CC[C@](C)(O)CC(C)C,"[None, 126.646376416028, None, None, None, None, 85.3293013290096, 85.720866944984, None, 131.471920626044, 90.2728172310485, None, 101.051539324051, None, None, 103.138006749026, 96.4851563310228, None, 93.4517778250481, None, None, None, None, None, None]"
C#CCC1(O)CCCCC1,"[None, 126.930637992988, 76.2756014770036, 100.408342598998, None, None, None, None, None, None, 131.604325024995, 90.4560498590139, None, 106.174522800029, None, None, None, None, 97.5249387440015, None, None, None, None, None]"
C#CC[C@](C)(O)CC,"[None, 126.617511001994, None, None, None, None, 89.9352173889734, 131.606835061024, 90.0236961580354, None, 101.623827532033, None, None, 104.922642345015, 97.2049091540248, None, 99.3302821370092, None, None]"
CCc1cnc[nH]1,"[76.8177692530259, 109.685435655011, None, None, None, None, None, 99.6973749020455, None, None, 85.6844714230403, None, 115.624180831034, 115.003574430031, 93.5076261260141]"
O=c1[nH]cncc1CCO,"[None, None, None, None, None, None, 110.18430531, 75.3594383370339, 97.9428597380165, None, 104.49279868003, 107.546257474026, 107.817968871017, 86.5887118920401, None, 91.4675943670282, None, 105.606627155036]"
C=C1CCCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 108.597335049012, None, 83.8841481020199, None, 95.9216532490188, None, 96.9551605720133, None, None, None, None, None, None, None, None, None]"
CC[C@H](N)C1CCCCC1,"[88.6833369339952, None, None, None, None, None, None, None, None, None, 99.2763163630028, None, None, 96.2724307799892, None, None, 98.330032791002, None, 94.9477592810164, None, None, None, None, 97.1603560149946, None, None, None, None, None]"
C=C(C)[C@H](C)OC(C)=O,"[None, 99.9992067309968, None, None, None, 101.099230008002, 93.8508735489679, None, 110.605991358005, None, 88.375230015024, None, None, None, None, None, None, 97.2438147119979, None, None]"
NC(=O)OCCOC(N)=O,"[108.014379188021, None, None, 94.3233878259876, None, None, None, None, None, 113.45174467299, None, 97.5713744099913, None, None, None, None, None]"
CC/C=C/CCCCCC,"[75.4541921960086, 99.2813364349188, None, 99.551792813985, 74.024099184981, 87.9221685169908, 87.2921494809763, 87.4985999419901, 89.2443299800056, 100.317353794014, None, None, 83.4655995990065, None, 106.529065385026, 106.168875219008, 83.915523552012, None, 96.7487101109995, None, 97.137765691016, None, 97.2902503780233, None, 97.0756422999945, None, 100.113413368994, None, None]"
CC1(C)CNCC(C)(C)O1,"[82.9610823630319, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.9539138420131, None, 94.0441463210149, None, None, None, None, None, None, None, None]"
CN(C)CCN1CCCC1,"[78.0872199599598, None, 77.834961342026, None, 76.1206067539669, None, None, None, None, None, 91.4970872899894, None, None, None, None, None, 89.8938017950066, None, 88.8527643639954, None, 89.4627031119893, None, 95.6850823560097, None, None, None, None, None]"
C=CCON(C)C,"[None, 95.682572320016, 39.5311844729973, 53.8132893130006, 66.8836742740313, None, 109.674768002038, None, 106.916238438011, 79.5932415600098, None, 94.8573979850305, None, None, None, None, None]"
C=C1Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 90.2734447400112, None, 111.264875808018, 110.675644857008, 110.781066368991, 111.455011035002]"
C[C@]1(O)Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.18708126803, None, None, 103.734767808018, 92.6648815390373, None, 111.149414152024, 110.64238688002, 110.715805433013, 111.247305556027]"
N#C[C@@H]1CNCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 91.3188747340113, None, 97.64479296302, 92.5525574280355, None, 89.8260308230351, None]"
O=C1CCCCN[C@@H]1CO,"[None, None, None, None, None, None, None, None, 97.3705715299989, None, 91.0433982830291, None, 96.5215518530023, None, 99.1238316760311, None, 90.3474908020026, None, 93.6833286460342, None, 95.9756190230252, None, 103.926158053034]"
COc1cncnc1C,"[68.7423559320113, None, None, None, None, None, None, 101.570489267025, None, 97.2249894420454, None, None, 104.145158694052, 107.944725689018, 91.1902353890507, None, None]"
N#Cc1cc(O)cc(O)c1,"[None, None, None, None, 113.659450152001, None, None, None, None, None, 114.879955157022, 91.4813995649934, 114.750688302992, None, None]"
CC[C@@H]1COC(=O)CN1,"[89.7858702470295, None, None, None, None, None, None, None, None, 100.136003693008, None, None, 97.3824942010045, None, None, 95.2991643210209, None, 77.5350120399985, None, 93.070879862011]"
CC(C)(C)CN=C(N)N,"[88.5860730390267, None, None, 75.5131780420024, 83.94062391202, None, 98.4385918480133, None, 100.840696300012, None, None, None, None, None, None, None, None, 87.5092675949988, None, None, None, None, None]"
C[C@@H]1OC(=O)CN(C)[C@@H]1C,"[None, None, None, None, None, None, 79.6497173700099, None, None, None, 101.37847151301, None, None, None, 77.7521301540211, None, 91.2931468650406, None, None, None, None, None, None]"
CC(C)(C)N=C(N)N,"[76.6219864450208, None, None, 76.7462332270282, None, None, None, 97.579532027042, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)C=CO1,"[None, None, None, None, None, None, None, None, 101.972722536044, None, None, None, 94.0416362850213, None, 115.182414495044, 107.880092262039]"
O=C1NC(=O)C(=O)[C@H](O)N1,"[None, None, None, None, None, None, None, None, None, None, 120.328615804034, None, 107.516764551064, 108.372059318045]"
CC[C@H](C)[C@H](C)C(N)=O,"[87.6146891069823, None, None, None, None, None, 99.8668023320458, None, 97.4621878440173, None, None, 95.4027033060449, None, None, 99.2330182420408, None, None, None, None, None, None, 111.919995204041, None]"
CC(=O)O/C=C/OC(C)=O,"[96.8566416590123, None, 71.5197107659904, 105.175528472054, None, None, None, None, None, 96.9557880810474, None, None, 113.013743391026, None, None, None, None]"
CC(=O)c1ccc(=O)[nH]n1,"[89.4156399370368, None, 98.0871868079731, None, None, None, None, None, None, None, 94.6534575600104, None, None, 112.550014240019, 114.060428403023, 107.714429886029]"
C[C@H](O)[C@H](O)[C@H](N)CC=O,"[None, None, None, None, None, None, None, 83.5396456610336, None, 100.152318927038, None, None, None, 105.684438271054, None, 105.638630114027, None, 105.12846529703, None, 86.8045749880658, None, 91.1933729340428]"
CC(=O)C1=C[C@@H]2C=C[C@H]12,"[81.237942648995, None, 96.3778522920084, None, None, None, None, None, None, None, 94.3491156950297, None, None, 108.039479548029, None, 110.371302992027, 110.27529411502, None]"
CC1NC=CN1,"[None, None, None, None, None, None, 100.997573550009, None, None, 81.8334486900253, None, None, None, None]"
CCOC(=O)n1ccnc1,"[None, 97.3599038769902, 103.294256489989, None, 91.770053704978, None, None, None, None, None, 101.774429692009, None, None, 96.9112349420172, None, 119.882456905019, 116.045239370005, 116.787582517022]"
CCc1n[nH]c(=O)[nH]c1=O,"[77.0066494619057, 105.444102323947, None, None, None, None, None, None, None, None, 100.694486702989, None, None, 83.1838480580045, None, 106.699747832987, 122.698717297007]"
ONC1=NCCCCC1,"[61.9539635699932, 83.4925824860098, None, None, None, None, None, None, None, 72.3160196870131, 77.7276573030115, 87.5029925050147, None, 97.8600285500116, None, 97.2136942800026, None, 97.4791305870102, None, 94.3836286900139, None]"
COc1cc(O)ccc1C,"[66.5071688740188, 102.834292393044, None, None, 112.763994809014, None, None, None, 105.952384614019, None, 97.1804363030509, None, None, 112.183548984053, 85.7848728630365, 112.688066220028, 110.87080015605, 89.2575076690436, None, None]"
COc1ncccc1C,"[75.7114708860368, 105.355623554992, None, None, None, None, None, 106.385993332994, None, None, None, None, 106.81771952501, 113.176895731006, 110.661212150009, 89.5179239040282, None, None]"
CCCCc1cn[nH]n1,"[None, 87.8374548019193, 79.5756713079828, 109.455767360984, None, None, None, None, None, 99.9628112089817, None, None, 97.1421582540049, None, 97.4232822860085, None, 88.6933770780055, None, 117.560046095997, 109.599466922014]"
Cc1n[nH]nc1C,"[None, None, None, None, None, None, None, 91.6043913291109, None, None, 106.536595493114, None, None, None]"
CCCc1cn[nH]n1,"[89.6409156679674, 79.4056163689841, 109.650922660027, None, None, None, None, None, None, None, None, 97.3655514580472, None, 89.0516847170283, None, 117.627189558935, 109.806544892026]"
CC(=O)n1cc(C)nn1,"[None, None, None, None, None, 112.459652944034, None, None, None, 95.9938167840149, None, None, 121.48887994503, 91.9049681400297, None, None]"
CC(=O)n1nncc1C,"[94.9998425279562, None, None, None, None, None, None, 118.941193405006, None, 96.1532040700049, None, None, 118.591670891997, 89.9540426589972, None, None]"
CC(=O)OCCOC(C)C,"[95.6336266180326, None, 102.011000584983, 94.3892762710353, 84.8254116019976, 86.278722446038, 86.5868293650449, 85.8106007320072, None, 97.0718772460396, None, None, 99.2518435120289, None, 94.6358873080191, None, 93.4072246860179, None, None, None, None, None, None]"
NCCCCCCCO,"[86.4952130510265, 80.9323457660175, 87.7125805109849, 87.7000303310166, 86.48140785299, 87.8267871490176, 85.4987287590098, 94.7607615990248, 98.2541042020154, None, 90.3794937610288, None, 97.3950443810085, None, 93.697133844035, None, 96.9438654100061, None, 95.8087016290186, None, 98.3739584210338, None, 93.1838314820112, None, 103.377087678029]"
C=CCC(C)(N)CC=C,"[None, None, 67.6950434109802, 82.5544565309528, 87.4101211729995, None, None, None, None, None, None, None, None, 100.630480785008, None, None, 100.043132360993, None, None, None, None, None, None]"
NN(CC(=O)O)CC(=O)O,"[66.1796091759897, 59.4433000610184, 84.7061848920133, None, 107.19861748794, None, None, None, None, 83.2535015569713, None, 76.5592355449653, None, None, None, None, None]"
C/C=C/C(=O)C(C)=O,"[104.058562451985, None, None, None, 73.4643611570031, 83.1298822840337, None, 82.8274229460126, None, None, 107.579515451013, None, 93.5785346430134, None, None]"
C/C=C(\C)COC(C)=O,"[101.524053601035, None, 100.152318927003, 96.4707236240236, None, 100.302293577981, 94.3698234920488, None, 85.784245354038, None, None, 106.364658027048, 87.9485238950312, None, None, 84.2455932860348, None, 97.2833477790408, None, None]"
C=CCN(C)C#N,"[None, 94.607649403019, 63.8057426289906, 78.2899053669831, None, None, 109.903181278032, None, 107.110138719021, 79.5769263260153, None, 94.3886487620012, None, None]"
C=COCC[C@H](C)O,"[None, 102.808564524002, 68.0746863559848, 90.8564006010019, None, None, None, 115.473578671022, None, 108.810060600009, 96.6771740850018, None, 99.4162508700062, None, None, 101.472597863022, None, None, 105.671260582015]"
CCC(C)(C)CCO,"[88.3871526859939, 81.8208985099857, 83.9280737319803, None, 83.7172307080133, 84.4539262740081, 93.3538864210098, 98.96883695303, None, None, 96.4217779220402, None, None, None, None, None, None, None, 96.9118624510156, None, 91.7857414300454, None, 103.146164366042]"
C=C/C=C/C(=C)C,"[None, 115.35497947, None, None, None, None, 110.244546174026, None, None, 110.835659651996, 108.485638447008, 110.998811992012, None, 91.0396332290029, None, None]"
CNC(=O)CC(C)=O,"[100.307941159002, 101.103622570991, None, 83.319390002019, 81.405487552, None, None, 92.4314481910203, None, None, 109.410586713027, 89.8442285840248, None, 94.7864894679955, None, None]"
CCC[C@H](C)CC=O,"[88.6299986690228, 87.6015114179799, None, None, None, 83.8439875260143, None, 100.06070261302, None, None, 97.5374889240412, None, 97.2199693700224, None, None, 99.843584499033, None, None, 88.0338651190298, None, 87.8907930670343]"
N#CC(=O)O,"[None, None, None, None, 116.006333811997]"
CCc1ccccc1NN,"[77.6686714569821, None, None, None, None, None, None, 84.1935100389879, 57.8782926150104, None, 98.6255895300049, None, None, 86.4851729070162, None, 110.419621185012, 111.991531230003, 110.767261171026, 110.298511947997, 74.992973080996, 79.5141754259954, None]"
O=C1CNC(=O)NN1,"[None, None, None, None, None, None, None, None, None, None, 106.441841634032, 83.4480293470152, 81.749989993022]"
NN1C(=O)CNC1=O,"[89.5706346600378, None, None, None, None, None, None, None, 86.648952755995, None, 83.687110276018, None, 106.441214124926]"
NN1C(=O)CCC1=O,"[93.1072753839904, None, None, None, None, None, None, None, 88.0639855509894, None, 93.8740913820162, None, None, None]"
CC(C)(C#N)CO,"[81.1764467669719, None, None, None, 75.680095436009, 96.8246386999861, None, None, None, None, None, None, 95.0261979059967, None, 102.484769879999]"
CC(C)(C#N)C=O,"[None, None, None, None, 70.2157470640366, None, None, None, None, None, None, None, 90.1642581740372]"
CC1=NCCN[C@H](C)C1,"[92.1823271179715, None, None, None, None, None, None, None, None, 90.8946786500122, None, None, 87.0129079760036, None, 91.3414650580256, None, 94.2800897050256, None, 100.857639043005, None, None, 92.3222616250106, None]"
CC1=NCCNC(C)(C)C1,"[92.302808846024, None, None, None, None, None, 81.2498653200362, None, None, None, 90.8494980020193, None, None, 85.1059081250029, None, 90.1830834440253, None, 94.8605355300226, None, None, None, None, None, None, 92.964830841029, None]"
CCCCN=C(CC)CC,"[88.7605205410143, 88.6444313759864, 75.7936745649006, 72.8142618329679, None, 84.7908986069778, 79.6283820640281, None, None, 100.035602253012, None, None, 96.8302862810075, None, 99.3108293580227, None, 83.4932099950082, None, 86.172045916022, None, 100.019914528016, None, None, None, None, None, None, None]"
C/C=C(/C)CO,"[99.9540260830396, None, 99.7017674650344, 93.8295382430217, None, 85.682588896045, None, None, 105.073872014026, None, None, None, None, None, 103.769280803038]"
CC1=C(O)C(=O)CO1,"[112.278930352026, None, 117.108239615997, None, None, None, None, None, 83.7906492610063, None, None, 82.4113844790286, 84.5179321920249, None]"
OC(O)c1ccccn1,"[83.6174567770155, None, 98.0024730930086, None, None, None, None, None, None, None, 76.9018554590276, None, 112.87882895601, 110.737768248029, 112.760857264022, 107.038602693023]"
CC(C)N(N)CCC#N,"[82.4076194249668, None, 64.8574477130105, 64.8574477130105, 66.7462498030215, 75.5018828799953, None, None, None, None, None, 100.001089257992, None, None, None, 79.7858868230228, None, 91.6727898100095, None, 92.8230138069947, None]"
Nc1ccc2[nH]ncc2c1,"[104.499073770014, None, None, None, None, None, None, None, None, None, None, 89.7293944370294, None, 111.67401167602, 112.17225382201, 95.6267240190143, 115.221947562015, 112.640375536005]"
CCCC[C@@H]1CCOC1=O,"[88.7052997489754, 87.7138355289817, 88.243453125, None, None, None, None, None, None, None, 99.7381629870138, None, None, 96.5309644880142, None, 96.3916574900092, None, 97.0800348630191, None, None, 97.7740598170146, None, 95.0437681580237, None]"
OCCCNCCO,"[94.2261239309835, 86.0697619489949, 82.0405266600019, 82.1547332979989, 82.9315894399993, 79.150847715021, 94.1796882649937, 102.419508944021, 90.0531890809966, None, 98.1286024020112, None, 89.2085619670246, None, 90.9888050000243, 89.6246004340086, None, 92.5625975720102, None, 101.798902543019]"
CN1CCCOCC1,"[78.7812449140267, None, None, None, None, None, None, None, 90.2740722490096, None, None, 90.319880406001, None, 98.8477277160148, None, 90.7572541790025, None, 91.7035377510032, None, 87.5299753920179, None]"
CN(C)C(C)(C#N)C#N,"[None, None, 63.7662095619834, 62.3467842040001, None, None, None, None, 94.2832272500177, None, None, None, None, None, 102.213685992042, None, None]"
C=C/C=C\N1CCCCC1,"[None, 111.404182806023, None, None, None, None, None, None, None, None, 110.552025584034, None, 94.4620673150299, 98.2133161170114, None, 89.0523122260267, None, 98.6255895300406, None, 97.7546070380281, None, None, None, None, None]"
C#C/C=C/N1CCOCC1,"[None, 139.78641487599, None, 101.368431369, None, None, None, None, None, None, 117.167852970989, 101.208416574011, 104.908209638016, 91.3446026030177, None, 96.7656528539924, None, None, None, None, None]"
C#C/C=C/N1CCCC1,"[None, 141.908022805019, None, 101.28999274402, None, None, None, None, None, 114.969688944046, 102.439589232042, 107.047387819037, 88.1424241760411, None, 97.3730815660282, None, None, None, None, None]"
C=C/C=C/N1CCOCC1,"[None, 116.07975236499, None, None, None, None, None, None, None, None, 110.300394475028, None, 99.2305082060114, 108.660085949031, 105.991290172028, 90.5752765690339, None, 97.1810638120137, None, None, None, None, None]"
C=C/C=C/N1CCCC1,"[None, 117.607736779984, None, None, None, None, None, None, None, 110.328632380028, None, 98.9330689400133, 109.69610330802, 105.414609401021, 87.5431530810203, None, 96.7819680880225, None, None, None, None, None]"
CC(C)[C@H](C)CC=O,"[86.6564828640474, None, None, None, None, 83.5747861650162, None, None, None, None, 94.6302397270333, None, None, None, None, 100.026189618036, None, None, 87.9384837510209, None, 88.2014100220348]"
Cc1cc(C(N)=O)ccn1,"[100.243935240985, None, None, None, None, None, None, None, None, None, 91.2655364690033, None, None, None, None, None, None, 105.791742310032]"
C[C@H](N)CC(=O)CC(=O)O,"[None, None, None, None, None, 77.7402074830512, 86.9639622740201, None, 110.976849177032, 100.659973708041, None, None, None, 98.8527477880378, None, 89.924549736036, None, 91.7851139210469, None, 112.970445270064]"
CC(=O)C1OCCO1,"[84.1295041210425, None, 75.9812997559976, None, None, None, None, None, 94.8335526430194, None, None, 77.8675918100149, None, None, None, None]"
C=C1COC(C)(C)O1,"[None, None, None, None, 87.4069836279717, None, None, None, 113.450489654993, None, None, None, None, None, None, None, None, None]"
NC(=O)c1ncnnc1N,"[None, None, 99.4513913739531, None, None, None, None, None, 117.038586116994, None, None, None, 111.135608953988, 110.480489558001, None]"
C=C(C#N)[C@H](O)CC,"[None, None, None, None, None, None, 90.7679218319755, 113.41158409702, None, None, 105.083912158036, 97.4709729700308, None, 99.153324599028, None, None]"
C=C(C#N)[C@H](C)O,"[None, None, None, None, None, None, 111.855989286024, None, None, 101.347096063018, None, None, 104.204772049044]"
CCN1N=C(C)CC1=O,"[83.4298315860255, 88.6871019879857, None, None, 105.924774218017, None, None, None, None, 101.670263198023, None, None, 91.1274844890308, None, 84.8881625020176, None, None, 77.0392799300374, None]"
O=C(O)[C@H](O)c1ccco1,"[None, 109.672885474971, None, None, None, None, None, None, None, None, None, None, 106.202133196031, 118.708387565987, None, 118.223950617998]"
CC(C)(O)OO,"[88.2371780350158, None, 102.291497107988, 75.3713610080038, None, None, None, None, None, None, None, 104.152688801997, 82.8650734860246]"
CC[C@](C)(O)OO,"[91.6602396300055, None, None, None, None, 44.3404134490186, 100.393282383036, None, None, 98.567858702008, None, 102.346090391028, None, None, 104.05479739803, None]"
C[C@H](O)OO,"[None, None, None, 44.1333354790064, 102.784719181991, None, None, None, 103.996439060999, None]"
C/C=C/CCCC/C=C/C,"[101.351488626007, None, 99.6961198839773, 73.8728695159704, 88.2629059039866, None, None, None, None, 86.7029185300015, None, None, 107.049270345996, 106.374070661989, 82.7878898790054, None, 97.3893967999871, None, None, None, None, None, None, None, None, None, None]"
CCC/C=C/CCCCC,"[89.5323566109918, 73.8082360889196, 99.6157987320017, None, 99.5015920940047, 73.9193051819602, 88.0388851910171, 87.0329882639885, 89.2142095480103, 99.6496842180232, None, None, 96.732394877005, None, 83.9719993620121, None, 105.92791176301, 105.803664981002, 83.8659503410302, None, 97.45716777203, None, 97.203654136028, None, 97.059327066, None, 100.075135320019, None, None]"
C=C[C@H](CC)C(CC)CC,"[None, None, None, 88.7699331760262, None, 83.5352530979734, None, None, None, 108.969447886035, None, 104.547391963035, None, 95.657471960008, None, 99.9659487540094, None, None, 93.781220050001, None, None, None, None, None, None, None, None, None, None]"
CC[C@H]1CC[C@@H](CC)C1,"[89.2788429749898, None, None, None, None, None, 89.2688028310151, None, None, 99.8009138869981, None, None, 97.2902503779877, None, None, 94.9521518440053, None, 94.962819497014, None, None, 97.3109581750067, None, 99.805306449987, None, None, 95.5407552860173, None]"
O=c1ccn2cn[nH]c2n1,"[None, None, None, None, None, None, None, None, None, None, None, 115.050010096021, 112.176646384999, 118.510094722024, 95.5928385330285]"
CC1(C)CCC(C)(C)N=N1,"[68.9544539739751, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)O[C@@H]1CCOC1=O,"[96.9118624510156, None, 100.83755875502, None, None, None, None, None, None, None, 97.2325195500621, None, None, None, 99.3133393940163, None, 96.230387677024, None]"
COC(=O)[C@@H]1CCOC1=O,"[94.4118665949783, 102.572621139991, None, None, None, None, None, None, None, None, 98.7887418699853, None, None, None, 98.6017441880294, None, 96.1820694840033, None]"
CC(C)C(C)(C)[C@H](C)O,"[84.1395442649815, None, 78.5572242010216, 83.0483061140257, None, None, None, None, None, None, None, 92.9340829000353, None, None, None, None, None, None, None, None, None, None, 99.3164769390084, None, None, 103.425405871014]"
CN=C=NC(C)(C)C,"[72.386300695014, None, None, None, None, None, None, 91.0484183550164, None, None, 101.818355321934, None, None, None, None, None, None, None, None]"
CC1(C)COCC(C)(C)N1,"[78.6676657849925, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.0283297790348, None, None, None, None, None, None, None, None, None, 94.7777043420177]"
CCN1C=CCC(C#N)=C1,"[None, 68.4675069899918, None, None, None, None, None, None, None, None, 101.064717013018, None, None, None, None, 111.479483886011, 111.759980408981, 71.856055590033, None, 110.996301955983]"
CN1C=CCC(C#N)=C1,"[68.0351532889776, None, None, None, None, None, None, None, None, None, None, None, 111.667736586, 111.806416075006, 71.7562816589995, None, 111.087290761003]"
CC(C)CCCC#N,"[86.6853482780102, None, 86.3251581120278, 89.7325319820214, 82.490450613043, None, None, None, None, None, 94.1395276890238, None, None, None, 97.7338992410447, None, 98.0878143170429, None, None, None]"
CCN1C=C(C#N)C=CC1,"[80.3575475220063, 64.6648024499976, None, None, None, None, None, None, None, None, 100.506861512035, None, None, None, None, 108.564704581023, None, 111.411085405041, 69.2380880420081, None]"
CCC(OC)(OC)N(C)C,"[86.9244292069773, 81.3226563639952, 86.4418747859828, None, None, None, 78.8383482329895, 79.0040106089993, None, 98.5515434680135, None, None, 94.5097579990165, None, None, None, None, None, None, None, 88.0545729160132, None, None, None, None, None]"
CCC(=O)C(N)=O,"[82.8481307430317, 89.709314148973, None, 80.9831739949962, None, None, 100.368182023028, None, None, 86.9419994590399, None, 120.423997172008, None]"
O=C[C@@H]1COC(=O)C1,"[None, None, None, None, None, None, None, None, 88.3187542050239, None, 94.5637237730229, None, 94.8059422470178, None]"
CC(=O)C(=O)N(C)C,"[84.9013401909843, None, 74.452687831969, None, None, 94.6051393670253, None, 93.6030074940229, None, None, 91.2423186360263, None, None, None, None, None]"
CCCCNCCNCC,"[89.1552237020165, 87.5337404459727, 80.6869897469949, 83.0815640909417, 82.026721462001, 72.9178008179919, 82.2601548100181, 82.1409280999624, 82.3643213039691, 100.150436400007, None, None, 96.1230836380096, None, 97.3856317460322, None, 90.6204572169912, None, 91.2699290320279, 88.7718157029858, None, 88.8019361350168, None, 91.909988212017, 90.3430982390137, None, 100.267153074034, None, None]"
NC1=NCCN1,"[111.856616795022, None, None, None, None, None, 99.949633520015, None, 86.4770152900011, None, None, None, 88.9814037090273]"
O=C1OCC[C@@H]1O,"[None, None, None, None, None, None, None, 96.5955979149937, None, 99.7733034909965, None, None, 108.809433091011]"
C=CCOC(=O)C(C)(C)O,"[None, 99.2901215610393, None, 101.556684069024, None, 89.4639581300218, 74.536774038042, None, 89.216719584004, 110.467311869034, None, 108.003084026049, 83.2422063950355, None, None, None, None, None, None, None, 108.535839167024]"
CC(=O)COCCC#N,"[85.4309577870026, None, 79.7162333240203, 80.0676383639892, 86.082939638033, 80.2358107759926, None, None, 93.5433941390308, None, None, 83.0514436590178, None, 95.584053407015, None, 93.707801497008, None]"
O=C1OCC[C@]1(O)CO,"[None, None, None, None, None, None, None, 98.1957458649844, None, 96.4995890379864, None, 100.05066246901, None, 107.518647077988, 94.7231110590129, None, 107.935940563005]"
CC#CCCCCCC,"[125.871402801094, None, 124.086139696071, 77.477281212073, 89.6685260641117, 87.9943320520939, 87.4396140960677, 89.4501529320923, None, None, None, 87.8788703961001, None, None, None, 97.4082220701179, None, 97.2871128331026, None, 97.2287544961073, None, None, None, None]"
CC(C)NNC(=O)[C@H](C)O,"[86.4500324029979, None, 70.9612277560093, 80.4529288900151, 82.2777250620094, None, None, None, None, None, None, None, 93.2566225260057, None, None, None, 82.4007168260199, 76.8158867260307, None, 100.72460713502, None, None, 103.405953092028]"
C[C@H](CC(=O)O)C(C)(C)N,"[None, None, 94.9427392089934, None, 111.268640862009, None, 82.1114351770012, None, 86.3703387600208, 101.049029288022, None, None, None, 91.7098128410231, None, 113.458647272044, None, None, None, None, None, None, 100.26464303804, None]"
C[C@@H]1CO[C@H](N(C)C)O1,"[None, None, None, None, None, 83.9261912049851, None, None, None, 101.229751879993, None, None, None, 94.2135737510152, None, None, 92.6021306390174, None, None, None, None, None]"
CN(C)C1OCCO1,"[82.9353544940255, None, 83.7467236310458, None, None, None, None, None, 92.6222109270023, None, None, None, None, None, 93.8107129730336, None, None, None, None]"
N#CNC(N)=C(C#N)C#N,"[None, None, 99.3635401139966, None, None, None, None, None, None, 93.004991416999, 101.241047042, None]"
OC1=CCc2ccccc21,"[116.254199867013, None, None, None, None, None, None, None, None, None, None, 79.959706816012, 115.707639528037, 77.0047669350175, None, 111.24228548404, 111.113646139008, 111.151924188018, 111.763117954009]"
N#C/C=C1/OC(=O)C=C1N,"[None, None, None, None, None, None, None, None, 120.093927437985, None, 110.196227981005, 120.224449310012, 102.441471759002, None]"
CCCNCCCN(C)C,"[89.2700578490476, 80.4165333679287, 82.8349530540293, 83.5446657330566, 80.1297617550107, 79.9521767080667, 79.2857621500727, 78.8515259220276, None, 100.083920446068, None, None, 97.1270980380786, None, 90.2885049560445, None, 93.0056189260687, 90.5162907230401, None, 96.7901257050733, None, 90.616692163072, None, 91.4525341510662, None, None, None, None, None]"
COC(=O)C/C(C)=C/C#N,"[94.4294368470052, 100.964315573021, None, None, 94.8235124990091, 104.625203079017, None, None, None, 98.6695151600367, None, None, 82.2658023910038, None, 87.0034953410273, None, None, 106.753713607029]"
C[C@@H](O)[C@@H](N)C[C@H](N)C=O,"[None, None, None, None, None, None, None, None, None, 99.7099250820138, None, None, None, 104.323998759064, None, 100.732137243037, None, 94.1232124550293, None, None, 98.7015181190272, None, 86.7625318850293]"
C#CC(=O)OC=C,"[None, 121.551630844979, None, None, 106.428036435995, None, 132.310272649996, 112.267007680985, 113.369540993984, None]"
CC(=O)ON,"[None, None, 70.9543251569911, 63.0665370270021, 97.4465001190212, None, None, 88.6080358539713, None]"
CC(=O)CCCCC=O,"[87.2651665940087, None, 85.8557813800001, 85.7145918549999, 90.6185746900316, 84.5706429479988, 86.2674272840309, None, 95.7064176620271, None, None, 89.7952828820057, None, 97.0844274260079, None, 96.7242372600256, None, 88.1173238160331, None, 90.5828066770149]"
C=CCC(=O)OC=C,"[None, 95.1071465670063, 80.5508202940177, None, 77.9585806149992, 105.177410998978, None, 109.751324100023, None, 107.893897460004, 80.2194955420338, None, 111.635733627009, 113.233371541006, None]"
CC(C)(O)[C@@H]1CO1,"[83.9017183540469, None, 96.323886518002, None, None, None, None, None, None, None, None, None, None, 107.258230843039, None, 103.862779644051, None]"
CCCCC#CC(C)(C)C,"[89.5787922770172, None, 77.7132245959766, 123.812545771977, None, 119.855474017981, 76.0453056740144, None, None, None, None, None, 97.3511187510124, None, 98.669515160001, None, 87.9798993450234, None, 101.618179951011, None, None, None, None, None, None, None, None]"
C[C@H](C#N)C(=O)[C@H](C)C#N,"[None, None, None, None, None, None, None, None, None, 102.481004826044, None, None, None, None, None, None, None]"
Cn1cnc(C#N)c1C#N,"[90.1993986779841, None, None, None, None, None, None, None, None, None, 95.4234111029926, None, None, 116.996543013993]"
CC/C=N/NC,"[None, 92.8136011719828, None, 61.3402597679732, 74.1928991059828, 100.334296537007, None, None, None, None, 100.056937559029, 84.6120585420013, 91.2253758929977, None, None]"
COc1cccc(N)c1C,"[66.6276506020356, 101.189591303952, None, None, None, None, 105.388254023017, None, 105.771034513013, None, 96.3201214640115, None, None, 111.279936024052, 110.669369767024, 112.379959300985, 93.4298150100322, None, 88.6971421320316, None, None]"
Cc1nc(C(C)C)oc1C,"[None, None, None, None, None, None, None, None, None, None, 89.8768590520494, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1C(=O)CCCCC1=O,"[98.1537027619835, None, None, None, None, None, None, None, None, None, 95.0688685180316, None, None, 88.2240003460491, None, 92.6272309990253, None, None, None, None, None]"
C/C=C/C=C(\C)C(C)=O,"[102.991797151896, None, 115.075110455993, None, 102.20803841102, None, None, None, 79.6760727480147, None, None, 106.857252592017, 106.966439158027, None, 84.7877610620214, None, None, 96.2460754020201, None, None]"
CC(C)NCCN,"[83.1123120320068, None, 81.569894910013, 84.0152974830098, 74.2299221369964, 87.7665462849913, None, None, None, 91.0697536610339, None, None, None, 93.1593586310016, 89.4150124280027, None, 90.6279873250078, None, 98.776191690017, None]"
c1cc2ccoc2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.042995256012, 112.831765781022, 118.978843945018, 117.415719026041, 106.447489215018]"
C1=NCC=C2N=CC=C12,"[None, None, None, None, None, None, None, None, None, None, 101.98590022501, 59.2996005000245, None, 110.880840300025, 109.86553073802, 116.508968521012]"
C1C2CN12,"[None, None, None, None, None, None, None, 106.355872900963, None, None]"
Cc1nnc(NN)nc1C,"[103.504472005029, None, None, None, 92.2457055269898, 71.397346511014, None, None, None, None, None, None, None, 78.6965311990266, 80.6938923460132, None, 91.2780866490073, None, None]"
COC(=N)c1ccccn1,"[None, None, None, 111.055915311011, None, None, None, None, None, None, None, None, None, 102.469709664002, 112.877573938013, 110.72333554103, 112.679281094014, 106.476982138014]"
CC(C)CC[C@H](O)C(C)C,"[87.1202120149823, None, 84.5963708170052, 87.3429777099906, None, None, None, 87.3818832680351, None, None, None, None, 95.2395509660288, None, None, None, 95.9869141850323, None, 96.6175607300096, None, None, 103.367675043017, 93.9412348450251, None, None, None, None, None, None]"
CC[C@H](C)C(O)[C@H](C)CC,"[88.1054011449562, None, None, None, None, None, None, None, 88.0608480059973, 98.8138422299933, None, None, 95.6970050270152, None, None, 98.8577678599894, None, None, None, 102.469709664002, None, 98.8841232379942, None, None, 95.7352830759899, None, None, None, None]"
CC[C@H](C)C(=O)[C@H](C)CC,"[88.4430009869956, None, None, None, None, None, None, None, 88.471866400994, 99.9282982139975, None, None, 96.2956486130019, None, None, 100.122198495007, None, None, None, 100.106510770011, None, None, 96.2956486130019, None, 99.9006878179959, None, None]"
CCCC[C@](C)(O)C(C)C,"[89.1985218229786, 86.2341693069722, 87.3862758309883, None, None, None, None, 86.2329142889754, None, 99.6867072490367, None, None, 96.9752408600339, None, 96.4462507730141, None, 96.5799101900333, None, 99.8115815400068, None, None, 104.04099220003, 94.5455260120332, None, None, None, None, None, None]"
C=CC(C)(C)CCCC,"[None, 95.9015729610338, 72.68060241602, None, 70.7422271149915, 88.0621030239942, 86.3916740660026, 89.1125530899816, 108.629338008038, None, 106.304417163022, None, None, None, None, None, None, None, None, 96.3132188650289, None, 97.0361092330229, None, 100.057565068028, None, None]"
C=C[C@H](C)C(O)[C@H](C)C=C,"[None, None, None, None, None, None, None, None, None, 108.97321293999, None, 105.98438757301, None, 101.780077272995, None, None, None, 105.156703201995, None, 100.574004975008, None, None, 105.937324398021, 108.967565359004, None]"
CC(C)CCC(=O)C(C)C,"[87.2626565579794, None, 85.8971969740026, 82.3938142270016, 82.1817161850021, None, 80.7648008630125, 79.0899793419963, None, None, None, None, 95.0694960269944, None, None, None, 97.3705715299989, None, 88.3582872719954, None, 85.8250334390064, None, None, None, None, None, None]"
C#CC(C)(C)CCC(C)C,"[None, 121.102961910006, 75.4246992730118, None, 73.7618004230012, 89.052312225991, 84.9741312350145, 87.4741270910519, None, 131.304375723039, None, None, None, None, None, None, 97.2582474190328, None, 96.7204722060351, None, 95.1291093820222, None, None, None, None, None, None]"
CC[C@H](C)C[C@](C)(O)CC,"[86.679073188026, None, None, None, None, None, None, None, 89.196639296019, 98.2189636979971, None, None, 94.3177402450019, None, None, 98.8019195590234, None, None, 94.1690206120207, None, 100.253347875997, None, None, 102.722595791005, 97.2783277070178, None, 98.9669544259991, None, None]"
CCC[C@H](C)[C@H](O)C(C)C,"[88.0539454069791, 85.6242305589783, None, None, None, None, None, 86.6872308050054, None, 100.194989539002, None, None, 95.943616063999, None, 96.0496650850166, None, None, 98.4505145190189, None, None, None, 102.489162443024, 93.5804171700086, None, None, None, None, None, None]"
CCCC[C@H](O)C(C)(C)C,"[89.0937278199934, 86.0465441159822, 86.5623565139997, None, None, None, 84.6057834519814, None, None, 99.7613808200265, None, None, 96.9557880810117, None, 95.6235864740222, None, 95.8156042280011, None, None, 102.745813624018, 99.4024456720054, None, None, None, None, None, None, None, None]"
C=C(C)C[C@H](O)[C@H](C)CC,"[None, 98.8853782559911, 98.0501637769952, None, None, None, None, None, 88.1505817929848, 110.470449413991, None, 88.4204106630169, None, None, 87.4207888260082, None, None, 104.092447938007, None, 100.422147796999, None, None, 96.1293587279937, None, 99.0284503079865, None, None]"
C=C(C)C[C@](C)(O)CCC,"[None, 96.5560648479865, 96.9419828830109, None, None, None, None, 86.5974970180179, 88.2666709580127, 109.976599831025, None, 86.9514120940161, None, None, 88.6808268980372, None, 99.1326168020446, None, None, 104.721211956024, 96.3590270220203, None, 96.141281399035, None, 100.252720367034, None, None]"
CC(C)C#CCC(C)C,"[77.3768797719698, None, 121.483859873007, None, 124.525395995997, 76.235440900998, 89.4219150270209, None, None, None, None, None, None, None, None, 88.537754846006, None, 96.1638717230136, None, None, None, None, None, None]"
CCC[C@](C)(O)CC(C)C,"[88.0552004250116, 87.6981478039856, None, None, None, None, 84.9132628619899, 85.5225741009853, None, 100.300411051021, None, None, 96.0270747610023, None, 97.6153000399874, None, 100.25836794802, None, None, 102.765266403004, 95.8965528890108, None, 92.9001974140139, None, None, None, None, None, None]"
CC1=CC[C@H](C)C1,"[105.365036189968, None, None, None, None, None, None, 86.8353229289882, None, None, 112.326621036013, 83.9023458630096, None, None, 100.406460072003, None, None, 85.2370575059928, None]"
CCC/C=C/C(C)(C)C,"[89.5511818809799, 74.2110968670082, 98.5615836120238, None, 96.0277022700364, 72.7621785859924, None, None, 99.6980024110082, None, None, 97.1647485780192, None, 84.4150207159994, None, 105.065086888012, 106.384738315033, 100.878346840024, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, 98.5622111210222, None, None, None, 95.1335019450111, None, 94.7657816710121, None, 95.8130941920075, None, 100.200637119988, None, None, 102.997444732989]"
CC/C(C)=C(/C)CC,"[73.8979698759784, 93.9167619940155, 96.2335252220161, None, None, None, None, 99.7425555500384, None, None, 84.1131888870123, None, 85.195641912026, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](C)CO,"[84.8536495069977, None, None, None, None, 93.9512749889997, None, None, None, 92.5563224819903, None, None, None, None, 98.3256402280131, None, None, 92.7301424750152, None, 101.765017056997]"
C=CC[C@](C)(O)C(C)C,"[None, 100.527569308983, None, None, None, None, 86.4970955780218, None, 110.396403352035, None, 104.984765736037, 85.5413993710448, None, 100.001089258028, None, None, 105.310442907035, 94.3691959830147, None, None, None, None, None, None]"
C[C@@H]1C=C[C@H](C)CC1,"[None, None, None, None, None, None, None, None, 100.140396256033, None, None, None, 107.588928086025, 107.584535523036, None, 100.087685500023, None, None, 96.9206475770291, None, 96.9080973970251, None]"
C=CC[C@H](O)C(C)(C)C,"[None, 100.182439359034, None, None, None, 87.1804528790443, None, None, 109.655942732014, None, 105.907831475025, 85.04880480604, None, None, 104.972215556033, 99.9289257230316, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](O)C(C)C,"[86.0703894579933, None, 85.2728255190095, None, None, None, 87.8945581210248, None, None, None, None, 93.7398044559986, None, None, None, 96.9401003560156, None, None, 103.117926461006, 93.7567471990271, None, None, None, None, None, None]"
C[C@@H]1C=CC(=O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 101.180178669047, None, None, None, 106.985264428015, 111.314449019036, None, 100.571494939014, None, None, 97.7445668940177, None]"
CC[C@H](C)[C@H](C)C(C)=O,"[88.4166456089908, None, None, None, None, None, 83.6023965610179, None, 99.2047803370407, None, None, 96.2322702040193, None, None, 99.2518435120289, None, None, None, 100.080782901041, None, None, 94.7965296120415, None, None]"
C/C=C/C(C)(C)CC,"[100.255230403028, None, 96.4217779220045, 72.845009774033, None, 70.7064591020105, 89.6497007939809, 86.9727474000336, None, None, 106.261119042024, 106.330145032028, None, None, None, None, None, None, 97.358648859029, None, 99.1376368740319, None, None]"
CC[C@H](C)[C@](C)(O)CC,"[87.9868019440059, None, None, None, None, None, None, 89.0272118660187, 99.0403729790278, None, None, 95.809329138017, None, None, 99.0629633030421, None, None, 99.8517421160481, None, None, 103.94812086805, 96.4067177060425, None, 98.9267938500292, None, None]"
CC[C@H](O)C(C)(C)CC,"[88.2459631609937, None, None, None, 84.3585449060349, None, 81.8522739599778, None, 98.8860057650251, None, None, 96.9608081530347, None, None, 102.856255208024, None, None, None, None, None, None, 96.1695193039993, None, 98.6858303940312, None, None]"
C[C@H]1CC(=O)C[C@H]1C,"[None, None, None, None, None, None, None, None, 99.8617822600227, None, None, None, 90.680070572019, None, 90.4089866840257, None, None, 99.8818625480077, None, None]"
C[C@@H]1CC[C@](C)(O)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.9241632850124, None, 95.8256443720115, None, 100.567729885024, None, None, 102.866922861033, 95.9994643650363, None]"
CCC(=O)C(C)(C)CC,"[83.8239072379937, 81.4531782359866, None, 79.7909068949744, 76.633281607028, None, 74.3962120219689, 88.5829354940346, 100.217579863016, None, None, 89.0428995910148, None, None, None, None, None, None, None, 95.857647331002, None, 100.040622324999, None, None]"
CCCc1cnc(N)[nH]1,"[89.0472921538967, None, None, None, None, None, 111.21404757904, None, None, 98.9092235980379, None, None, 96.2975311400328, None, 84.3397196360111, None, 115.739014978029, 82.0154263000296, None, 77.0731654160232]"
CCc1cnc(N)[nH]1,"[None, None, None, None, None, 111.21028252512, None, None, 99.7224752620178, None, None, None, None, 115.749055122111, 82.059351930097, None, 76.7838837671115]"
CN(C)C(C#N)C#N,"[84.9082427900382, None, 66.9024995440194, None, None, None, None, 94.3353104970289, None, None, None, None, None, 71.0459414710451]"
NC(=O)C1CCC(O)CC1,"[100.437208012997, None, 85.3864046480081, None, None, None, 96.5792826809992, None, None, None, 112.31971843703, None, 90.7704318680049, None, None, None, None, 92.2143300769977, 103.449251213025, None, None, None, None]"
C1C2CC3CC(CC1O3)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.8326757880138]"
CN(C)C1=NCCO1,"[82.5362587700344, None, 107.029190058047, None, None, None, None, None, 91.7669161600216, None, None, None, None, None, 86.8823861040477, None, 94.338448042021, None]"
C1COC(N2CC2)=N1,"[None, None, None, 101.225986826038, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1nc(N)ncc1CN,"[99.7532232030115, None, None, 112.624060302011, None, None, None, None, None, None, 93.3915369610218, None, None, 106.222213484016, None, 104.903189565993, 80.6311414459932, None, 99.5392426340167, None]"
CCc1nnc(CC)o1,"[80.3111118559808, 113.441077019981, None, None, None, None, None, None, None, 101.195866394007, None, None, 87.6956377680277, None, None, None, None, None, None]"
C#CCCC#N,"[None, 124.842288041017, 71.7933046899952, None, None, 132.076839301997, 89.7275119099984, None, 93.2108143689965, None]"
Cc1nc(N)ncc1C=O,"[98.923028796003, None, None, 116.296242970014, None, None, None, None, None, None, 92.911492576021, None, None, 108.865281392013, None, 103.836424266011, None]"
CN(C)/C=C1\C=CC=N1,"[67.9774224610164, None, 107.208657631986, None, None, None, None, None, None, 89.9107445379995, None, None, None, None, None, 104.569982287014, 113.234626559003, 115.575235129015, 110.336162488009]"
O=C[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, 88.4392359330051, None, 99.503474621, None, 96.9068423790283, None, 100.243307732023, None, 96.5485347400055, None]"
O=C(O)C[C@@H]1CCCCN1,"[None, 110.875192719003, 95.2495911100391, None, None, None, None, None, None, None, 112.045497004009, 92.2714333960319, None, None, 96.7869881600099, None, 97.231892041028, None, 98.5471509050246, None, 90.5633538980283, None, 93.6450505970238]"
CC(=O)N1C=CCCC1,"[87.168530208003, None, 83.6017690520194, None, None, None, None, None, None, 97.97988276903, None, None, 108.13172337101, 111.205262453026, 81.7895230600292, None, 98.4122364700085, None, 92.1076535470173, None]"
O=CCCN1CC1,"[None, 84.6459440280227, 78.4317224010174, 79.2669368800132, None, None, None, 88.5823079850362, 89.6810762440087, None, 93.7153316050247, None, 104.80780819802, None, None, None]"
NN1C[C@@H]1c1ccccc1,"[63.5610141190378, None, None, None, None, None, None, None, None, None, None, 86.716723728038, None, 106.302534636027, None, None, 111.200869890037, 110.954886362016, 111.284956096039, None, None]"
C1CC2=NCCN2C1,"[None, None, None, None, None, None, None, None, None, 96.9005672890084, None, 91.1325045610182, None, 86.1858511140228, None, 90.2295191100151, None, None, None]"
C1CCN2CCCC2=NC1,"[None, None, None, None, None, None, None, None, None, None, None, 96.8685643300179, None, 96.9739858420371, None, 87.7998042620143, None, 90.720858657023, None, 97.5142710910285, None, 91.3646828910383, None, 83.5754136740147, None]"
C1=C2NCCCN2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 110.781066369027, 80.7001674359973, 88.7385577259984, None, 100.264643038004, None, 88.4204106630169, None, 90.3989465400154, None, 98.4360818120197, None, 80.2477334469982, None]"
CCOC(=O)N=C=O,"[None, 95.8978079070076, 100.747197458999, None, 100.338689100031, None, None, 101.712306301059, None, None, 96.5661049920325, None]"
CC(C)=C1CCC(=O)CC1,"[95.3926631620346, None, None, None, None, None, None, None, None, None, 85.7585174850317, None, None, None, None, None, 82.4609576900105, None, 88.943125660017, None, None, None, None, None]"
COC(=O)CNCC(C)C,"[None, 100.638010893025, None, 86.6734256070403, 79.2694469160426, 85.7773427550198, 79.7350585940084, 88.1656420089824, None, 98.3425829710417, None, None, 78.1926414720147, None, 96.6131681670207, 91.1657625380412, None, 95.8739625650678, None, None, None, None, None, None]"
CC(C)[C@H]1C[C@@H](C)OC1=O,"[87.4195338079757, None, None, None, None, None, None, None, None, None, None, None, None, 94.982899784999, None, None, None, None, 96.3860099090235, None, None, 101.823375394028, None, None]"
CC[C@@H]1C[C@H](C)OC1=O,"[89.6333855600221, None, None, None, None, None, None, None, None, 99.3522449520251, None, None, 96.8497390600298, None, None, 96.7399249850217, None, None, 101.806432651035, None, None]"
C/C=C\CC(C)(C)O,"[101.849730771997, None, 101.175786105987, None, 85.3336938920341, None, 98.453652064011, 85.938612568005, None, None, 105.74028657202, 105.283460020032, 85.7428297599999, None, None, None, None, None, None, None, 105.593449465927]"
Cc1ccc(CCCN)o1,"[111.979608558997, None, None, None, 109.613899628977, 73.0069070959809, 81.4563157809074, 86.0754095300163, None, None, 86.146945556014, None, None, 117.988634743021, 118.001812432024, 83.0740339829964, None, 98.0137682549801, None, 89.5361216650179, None, 97.2431872030352, None]"
CCC[C@H](NC)C(=O)O,"[88.4040954290581, 88.5936031470077, None, None, 84.5267173180027, None, None, 110.701372726014, 100.612283024054, None, None, 96.0333498510578, None, 97.0273241070451, None, None, 93.9908080560426, 94.2788346870645, None, None, None]"
O=CC[C@@H]1C=CCC1,"[None, 85.0569624230194, None, None, None, None, None, None, 88.9123777190233, 89.2807255020207, None, None, 112.220572015031, 112.192334110031, 83.7492336670395, None, 95.6047612040341, None]"
O=CC[C@@H]1C=CCCC1,"[None, 84.8310591830191, None, None, None, None, None, None, None, 88.3074590430167, 89.0203092670005, None, None, 109.013373516031, 107.669876746999, 84.5995083619973, None, 98.4523970460141, None, 97.9026991620109, None]"
C[C@@H]1C=CC=CC1,"[None, None, None, None, None, None, None, 100.681936523057, None, None, None, 108.955015179072, 109.535461004069, 109.892513625059, 108.98576312003, 75.2772346580631, None]"
Cc1cc(CC(=O)O)on1,"[109.753834135981, None, None, None, None, None, 112.169743786016, None, None, None, 92.8838821799837, None, None, 121.015110650013, None, None, 113.42727182198]"
Cc1ncn(C)c1CO,"[108.197611816022, None, None, None, None, None, None, 81.5868376530059, None, 90.2652871230318, None, None, 114.999809376005, 93.6808186100048, None, None, 85.2125846550189, None, 104.573119832041]"
C/C(N)=N\C1CCCCC1,"[88.8628045080058, 96.1720293400287, None, 77.9127724580079, None, None, None, None, None, None, 93.8991917420242, None, None, 97.8041802490099, None, 86.536628645029, None, None, None, None, 96.8917821630306, None, None, None, None, None]"
Cc1cc(=O)n(C)c(=O)[nH]1,"[106.807051872037, None, None, None, None, None, None, None, None, None, 91.0446533010259, None, None, 117.487255052039, 95.1140491660246, None, None, None]"
CCN(C)CCCC#N,"[81.1168334119798, 78.7636746619641, 78.7021787800123, 80.1034063769702, 83.3670806860056, 84.1018937250052, None, None, 99.2474509490043, None, None, 90.5300959210053, None, 91.214708239989, None, None, 91.5159125600132, None, 98.6324921289875, None, 92.4847864559926, None]"
C[C@](O)(CO)CCC#N,"[None, None, None, 97.2494622930193, None, 83.3037022769873, None, None, 100.951137884019, None, None, 106.023293131018, 93.8157330450209, None, 103.671389399035, 97.4276748490331, None, 90.7892571380287, None]"
O=C1NCC2(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 105.799272418013, None, None, None, None, None, None, None, None, None, None]"
CC1(CCO)CC1,"[95.9555387350046, 95.9084755600164, None, 95.5388727590221, None, None, None, 97.706288845043, None, None, 97.6523230710366, None, 92.5469098470141, None, 104.585670012045, None, None, None, None]"
CNOC(C)=O,"[75.3563007919348, 62.0073018350012, 68.7881640890026, 95.4403538460212, None, 95.5451478490419, None, None, 86.4719952180138, 97.3253908820416, None, None]"
CN(O)C(=O)OC(C)(C)C,"[69.8467717720051, None, 76.6997975609671, None, 97.6184375850152, None, 86.8321853840675, None, None, None, None, None, None, 102.101989390038, None, None, None, None, None, None, None, None]"
CNCCc1cccnc1,"[82.5582215850503, 83.1625127520227, 70.4516904480117, 102.681807706037, None, None, None, None, None, None, 91.7104403500215, None, None, 92.9679683860211, 88.9268104260582, None, 89.037252010029, None, 110.197482999038, 112.044241986048, 106.246058826062, 105.452887449996]"
COC1OCCO1,"[89.7193542929834, 92.7012770610167, None, None, None, None, None, 96.2266226229979, None, None, 96.9175100320013, None, None, None, None]"
O=CC(=O)[C@H](O)[C@H](O)CO,"[None, 78.4543127250317, None, None, None, None, None, None, 100.877091821992, 92.3454794580589, None, 109.443217181052, None, 116.611252488003, 95.4064683600354, None, 105.542621237055]"
O=NC#Cc1ccccc1,"[None, 62.9968835279996, None, None, None, None, None, None, None, None, 112.680536112047, 111.682169293035, 111.344569451031, None, None]"
CC(C)(C)C#CN=O,"[53.7153979089624, None, None, None, None, 63.9488146809504, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)[C@H](C)NC(C)=O,"[101.264264875013, 102.081909102018, None, None, None, None, 98.6218244759787, 91.8673175999821, None, 92.0662379530149, None, None, 110.60034377702, None, 101.156960835999, None, None, 108.405317294997, 97.3649239490132, None, None]"
CC(=O)O/N=C(\N)C(N)=O,"[None, None, 78.9487898169961, None, None, None, 103.38461778601, None, None, 97.2638950000542, None, None, 105.020533749018, None, None, None]"
Cc1nc(C(=O)O)no1,"[116.711653928035, None, None, 106.468824520999, None, None, None, None, None, 93.3563964570392, None, None, 113.619289576066]"
COC(=O)c1noc(C)n1,"[94.9741146590569, None, None, 105.978739992024, None, None, None, 115.609120615036, None, None, None, None, None, 93.2195994951349, None, None]"
CCc1c[nH]c(C=O)c1C,"[78.8427407959785, None, None, None, None, 111.197732345045, None, None, 109.35473841199, None, 99.4890419140364, None, None, 87.1490774289808, None, 117.458389638004, 97.3385685710084, 90.0701318240252, 87.8738503240414, None, None]"
CC1(C)NCC(=O)N1,"[81.1281285739869, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.4465084070179, 83.801316914015, None, 107.956020851026]"
CC/C=N/NCCC,"[71.5397910539754, None, None, 62.3417641320128, 74.9722652840126, 80.8614372489825, 89.9565526949909, 100.299783542023, None, None, 79.9377440009247, None, 99.9508885380118, 85.3242812570222, 91.1751751730174, None, 97.9403497020228, None, None, None, None]"
CC1=C(C)CN(C)CC1,"[99.7764410359885, None, 100.781710454019, None, None, 80.8087264930086, None, None, None, 86.6564828640117, None, None, 86.8641883430223, None, None, 76.7129752500051, None, 91.5541906090236, None, None, 90.9580570590306, None, 84.7965461879992, None]"
CCCC[C@H](CC)CNC,"[88.4304508069916, 86.9005838649661, 86.3577885799811, None, None, 87.8449849099716, None, 82.1264953929988, 82.0756671639845, 100.053800014002, None, None, 96.2416828390312, None, 96.7782030339964, None, 96.1469289800207, None, None, 96.0063669640189, None, 99.503474621, None, None, 89.531729102029, None, 92.4829039289973, 91.2906368290113, None, None]"
CC1=CCN(C)C[C@@H]1C,"[101.069109575971, None, None, None, 81.086085470986, None, None, None, None, 87.7916466449993, None, None, 109.667865402984, 75.6531125490058, None, 91.3634278730058, None, None, 91.4255512639917, None, None, 100.720842080994, None, None]"
C=C(C)CNCCO,"[None, 100.354376824992, 90.3311755680081, 71.2159964100081, 86.6564828640117, 81.2197448880053, 97.4653253890094, 110.425268765998, None, 88.7818558470318, None, None, 78.823915526026, None, 93.5735145710261, 91.4437490250171, None, 92.5625975720102, None, 104.778315275023]"
CCNC[C@H](O)CO,"[83.6005140339869, 82.6718007139775, 86.1582407180212, None, None, None, 97.4759930420181, 100.520039201037, None, None, 91.2385535820358, None, 92.4992191630275, 89.8442285840248, None, None, 105.981877537016, 93.7034089340191, None, 105.78232967502]"
C=C(C)CN(CC)CC,"[None, 100.803045760036, 89.4212875180225, 65.8213015370026, 77.7728379510045, 80.8030789120229, None, None, 110.466056851038, None, 88.6657666820395, None, None, None, None, 90.5144081960092, None, 99.0610807760112, None, None, None, None, None, None, None]"
C[C@]12C=C[C@H](CC1=O)C2,"[None, None, None, None, None, None, None, None, None, None, 100.318608812011, None, None, 113.419741714035, 112.831765781022, None, 94.6409073800064, None, 103.404070565032, None]"
C[C@H](CC(=O)O)NC(N)=O,"[None, None, 95.2182156600113, None, 110.026173042007, None, 96.6671339409914, 100.193734521005, None, 102.026688310014, None, None, None, 92.3216341160478, None, 112.913969459992, 104.458913194009, 108.910462040041, None]"
C[C@@H]1CC[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.349356753005, None, None, None, 96.9802609320213, None, 96.6269733650215, None, None, 94.452654680018, None, 94.4181416849981, None, 95.579033334992, None, None, 96.6552112700215, None]"
OCCCN1CCCOC1,"[99.5153972920055, 89.4131299010074, 84.5424050430344, 84.6641417890124, None, None, None, None, None, None, 107.121433881028, 92.2676683420414, None, 98.3457205160338, None, 92.1704044470373, None, 92.4885515100188, None, 99.8900201650228, None, 95.0293354510245, None, 92.3919151240487, None]"
C=C1C[C@@H]1OC,"[None, None, None, None, 73.889812258999, None, 105.741541590016, None, 93.7272542759946, None, None, 95.8739625649965, None, None]"
O[C@@H]1CCCOC1,"[None, None, None, None, None, None, None, 109.094949686004, None, 96.6288558920167, None, 95.6593544870033, None, 92.8644294009972, None, 94.6873430459962, None]"
COCC1CCCCC1,"[84.1458193550013, 85.9091196450081, 85.1755616240053, None, None, None, None, None, None, 95.2175881510485, None, None, 94.0046132540434, None, 96.598107951023, None, None, None, None, 97.5067409830475, None, None, None, None, None]"
CO[C@@H]1CCOC1,"[84.2481033220284, None, None, None, None, None, None, 94.787744486028, None, None, None, 98.3507405880211, None, 92.8945498330281, None, 90.9561745320353, None]"
CC#CCC#N,"[128.107217368014, None, 114.255583701994, None, None, 91.2944018830018, None, None, 82.0122887550197, None]"
COC(=O)[C@H](O)OC,"[None, None, None, None, None, None, 86.2806049729976, 98.8150972480615, None, None, None, 108.823238289048, 96.6395235450611, None, None]"
NC(=O)NC1CC1,"[99.0560607039882, None, 90.2602670509375, None, None, None, None, 107.456523687003, None, 95.274063961013, 101.236654479012, None, None, None, None]"
CCOC(=O)[C@H](O)OC,"[90.9417418250004, None, None, None, None, None, None, 86.1287477950243, 101.628220095022, None, None, 96.5428871590198, None, None, 108.769272515005, 96.6501911980342, None, None]"
CCCOCCC(=O)O,"[90.2954075550271, None, 89.6082852000141, 86.5403936990194, 82.7596519740054, 95.6254690009818, None, 112.142133389979, 99.9879115689183, None, None, 98.8132147210306, None, 94.0817968609199, None, 94.1696481210191, None, 93.4586804240306, None, 112.745169539062]"
CC1(C)C[C@H](O)OC1=O,"[80.1542346059845, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.7256128070099, None, None, 105.14666305802]"
C#Cc1ccnn1C,"[None, 145.852544378977, None, None, None, None, 95.543265322011, None, None, 119.61764810701, None, 93.2020292430009, None, None]"
CCC[C@H](CN)N(C)C,"[None, 86.3841439579859, None, None, 86.6753081340355, None, 77.2225125580385, None, None, None, None, 95.9680889150085, None, 96.2354077490113, None, None, 88.6005057460259, None, 98.8125872120322, None, 90.238931745027, None, None, None, None, None]"
CC(C)[C@H](CN)N(C)C,"[84.5260898090043, None, None, None, 84.8429818540246, None, 76.8372220320125, None, None, None, None, 92.576402770011, None, None, None, None, 87.1126819070013, None, 98.1649979240264, None, 87.954171476017, None, None, None, None, None]"
CCCCCn1ccnc1,"[87.6341418860402, 88.0658680780203, 88.9845412540551, 83.6394195919957, 84.1263665760504, None, None, None, None, None, 99.7664008920495, None, None, 94.9414841910679, None, 97.7056613360446, None, None, None, 92.761517925043, None, 118.690189805069, 115.383844884034, 114.991024250063]"
C=C/C=C/OCC,"[None, 120.477962945978, None, None, 58.6375785049838, None, 110.324867326002, None, 100.79928070601, None, 108.656948404004, 96.0226821980134, None, 101.567351721997, None, None]"
CCC(N)N,"[89.6635059919995, 81.0402773139769, 83.6996604560042, None, 99.3214970109957, None, None, 97.4496376639955, None, 89.343476402005, None, None, None, None]"
CCOC(=O)[C@@H]1O[C@@H]1C,"[90.4177718100035, 94.6540850689731, 99.9075904169428, None, None, None, None, None, None, 101.561076632013, None, None, 96.2573705639916, None, None, None, 98.3024223950004, None, None]"
CC[C@H](O)C[C@H](C)O,"[90.7603917240302, None, None, None, None, None, None, 99.0566882130222, None, None, 98.8238823740393, None, None, 104.559314634041, 98.7015181190272, None, None, 100.294763470035, None, None, 103.832031703022]"
CCC(C)(CC)C(C)=O,"[None, 74.6120751179946, 76.6615195119924, None, None, 80.1153290479758, 83.5051326660494, None, None, None, None, None, None, 99.4896694230348, None, None, None, None, None, None, None, 94.6038843490285, None, None]"
C#CC[C@H](O)CC,"[None, 126.861612002984, None, None, None, 90.9342117169837, 131.702216428997, 90.2677971589898, None, None, 105.140387968, 98.6318646200247, None, 100.39767494599, None, None]"
CC#CC[C@H](C)O,"[126.141231671019, None, 126.466908842017, None, None, None, None, None, None, None, None, None, 101.593079591039, None, None, 105.190588688016]"
CCC1=C(C)CCCC1,"[75.4880776819588, 96.6338759639684, None, 98.8646704590077, None, None, None, None, None, 99.8366819000148, None, None, 84.7419529049943, None, 86.734921488992, None, None, 83.4116338250001, None, 97.3699440210005, None, 97.447127627984, None, 83.5277229899924, None]"
C/C=C/C(CC)CC,"[101.278070073014, None, 98.5546810129699, 73.0520877439739, None, None, None, 86.6056546349974, None, None, 106.330772540991, 106.447489215018, 83.1298822839981, None, None, None, None, None, None, None, None, None, None]"
CCCCC(O)(CC)CC,"[89.3961871580502, 86.4512874209234, 87.9102458460209, 83.6940128750362, 96.8447189879354, 83.4379892030049, None, None, None, 100.149181382082, None, None, 97.1616110330628, None, 96.1180635660579, None, 96.1136710030333, None, 103.763633222052, None, None, None, None, None, None, None, None, None, None]"
CC=C1CCCCCCC1,"[101.281207618006, None, None, None, None, None, None, None, None, None, 84.96973867199, None, None, 106.515887695988, 83.380258375008, None, 97.3065656120178, None, 93.372711690998, None, 92.7452026910128, None, None, None, None, None, None, None]"
CCC(CC)=C(C)C,"[74.1709362910383, None, None, None, None, 96.7418075119812, None, 99.9163755430276, None, None, 84.100638707044, None, None, None, None, None, None, 85.3732269590413, None, None, None, None, None]"
C/C=C(/CC)C(C)C,"[99.1332443110073, None, 94.0403812669888, 75.2734696040369, 92.2187226400223, 73.352037046037, None, 85.1768166420378, None, None, 104.694856578019, 84.4200407880224, None, 99.6917273210241, None, None, 86.2366793430372, None, None, None, None, None, None]"
CCCC[C@H](CC)[C@H](C)O,"[88.4524136220431, 86.4644651099971, 85.5363792989861, None, None, 86.8296753480025, None, None, None, 100.077645356013, None, None, 96.3201214640115, None, 96.4657035520363, None, 94.0234385240315, None, None, 94.7206010230192, None, 99.1934851750336, None, None, None, 100.112158351033, None, None, 103.814461451031]"
CCC[C@H](O)C(CC)CC,"[88.2032925489944, 87.1930030590126, None, None, None, 84.1539769719807, None, None, None, 100.04250485203, None, None, 95.9800115860141, None, 96.8986847620132, None, None, 102.575758685019, 93.7310193300208, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](CC)CCCC,"[None, 98.9694644619571, None, None, 89.3083358980223, None, 87.7627812310008, 87.1214670329792, 89.1351434139602, 110.923510911988, None, 88.2246278550119, None, None, None, 96.646426144008, None, 99.7921287610203, None, None, 96.8120885200178, None, 96.8635442579949, None, 96.9865360220054, None, 100.125963548998, None, None]"
CCC(CC)[C@@H](O)CC,"[None, 84.0692632569806, None, None, None, None, None, 88.9481457320043, None, None, None, None, None, 93.7398044560342, None, None, None, None, None, None, 102.588936374022, 97.2287544960359, None, 99.12822423902, None, None]"
C/C=C(/C=O)CC,"[103.21707288297, None, 96.7436900390122, None, 102.40758627298, None, 83.0803090730162, None, None, 106.564833398007, None, 88.8621769990073, None, 100.330531483016, None, None]"
CCC(CC)CC[C@H](C)O,"[None, 84.8749848129795, None, None, 84.0265926449813, 87.2940320080072, None, None, None, None, None, None, None, None, 94.8975585610361, None, None, None, None, None, 94.6760478840247, None, 96.1996397360303, None, None, 100.826263593013, None, None, 103.769280803038]"
CCC(CC)C(C)(C)O,"[None, 82.0235839169376, None, None, 78.0294891319985, 81.8152509289999, None, 92.2864936120295, None, None, None, None, None, 92.6987670250231, None, None, None, None, None, None, None, None, None, None, None, 102.386250967034]"
CC#CC[C@H](O)CC,"[126.203355062005, None, 126.378430072991, None, None, None, 90.7980422640065, 90.5344884839229, None, None, None, None, None, 105.168625873036, None, None, 100.282840798923, None, None]"
C=CCC[C@H](O)CC,"[None, 98.0495362679968, 75.0507039089929, None, None, None, 89.7224918380468, 109.553658765023, None, 105.744679135044, 82.3662038310357, None, 96.9444929190402, None, None, 103.558437779035, 97.2664050360479, None, 98.867180495037, None, None]"
C/C=C(\C)C(C)(C)O,"[98.9864072049857, None, 97.9177593779728, 90.6982683330087, 72.1196093699739, None, 84.7852510260277, 85.1241058860282, None, None, 104.362276808039, 86.6395401210188, None, None, None, None, None, None, None, None, 104.421890163031]"
C=CCC#CCC,"[None, 87.6184541610085, 109.275672278011, None, 123.671983756011, 78.8182679450402, None, None, 106.273669222028, 76.658381967036, None, 87.3147398050262, None, None, None, None]"
CCCCC=C(CC)CC,"[88.3538947090065, 87.8330622388947, 72.4101460369895, 97.6604806879804, None, 95.0017250549871, 75.4359944350189, None, None, 99.5003370760079, None, None, 96.3596545310187, None, 97.1013701690008, None, 82.3467510520135, None, 106.104241792028, 84.7005373110276, None, 99.5787757010239, None, None, None, None, None, None, None]"
CCC#CC[C@H](C)O,"[None, 123.846431257963, None, 126.397255343015, None, None, None, 101.697873594024, None, None, 87.4716170550225, None, 89.8649363810082, None, None, 101.574254321015, None, None, 105.181176053004]"
C=CC[C@H](O)C[C@H](C)O,"[None, 102.465944610011, None, None, None, None, None, None, 109.739401429017, None, 106.136872260017, 86.3941841020319, None, None, 105.964934794023, 98.7379136410067, None, None, 101.485148043026, None, None, 105.734638990998]"
C=C(C)CC(C)(C)O,"[None, 97.3404510980036, 98.0018455839746, 72.8424997380036, 83.4957200310018, None, 96.8208736459956, 110.894017988991, None, 87.5262103379917, None, None, 89.3560265820089, None, None, None, None, None, None, None, 106.06910128801]"
C=C(C)[C@H](O)C(C)C,"[None, 100.119060950051, None, None, None, 88.6061533270117, None, 110.287844295024, None, 88.5220671210456, None, None, None, 104.123195879036, 95.9329484110259, None, None, None, None, None, None]"
CCCCCC(C)=C(C)C,"[89.1809515709872, 87.4308289699828, 87.6266117779879, 72.3392375199901, 93.9713552769847, 95.9009454519997, None, 96.1073959129778, None, 100.07262528399, None, None, 96.9890460579991, None, 97.2187143520256, None, 96.9513955179871, None, 84.3999605000017, None, 85.11720328701, None, None, 84.96973867199, None, None, None, None, None]"
C=C1[C@@H](C)CCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, 108.804413018988, None, None, 101.890518857001, None, None, 98.068361537985, None, 97.2990355040012, None, 98.0576938850119, None, None, 101.899303983015, None, None]"
C#CC(C)(C)N(C)C,"[None, 117.144635137976, 69.0046546939911, None, 64.7338284400016, 81.7631676820244, None, 130.798603469032, None, None, None, None, None, None, 92.718847313008, None, None, None, None, None]"
C[C@@H]1CCCCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 99.8981777820379, None, None, None, 95.4729843140458, None, 93.9073493590393, None, 95.0048626000149, None, 94.2625194530343, None, 94.8228849900463, None, None, 102.791621781045]"
CCC(N)(CC)CO,"[None, 81.1770742759703, 88.7561279780254, None, None, 80.682597184006, 97.2852303060004, None, None, None, None, None, 99.835426882018, None, None, None, None, None, None, 91.6250991260229, None, 104.384867132017]"
O=C1COCCN1O,"[None, None, None, None, None, None, 74.1747013449931, None, 86.3985766650208, None, 96.3307891170202, None, 91.7261280750175, None, 80.72338526901]"
CC(C)C[C@H](C)CC=O,"[88.1380316129808, None, 86.0490541519758, None, None, None, 83.8866581380136, None, None, None, None, 95.5162824350078, None, None, None, 97.6391453819985, None, None, 99.9377108490094, None, None, 87.6912452050031, None, None]"
CC(=N)CC(C)=N,"[90.0707593329879, None, None, None, None, None, 92.7401826190255, None, None, 89.7532397790405, None, None, None, None, None, None]"
COC1(C)OCCO1,"[89.3986971940439, 92.4941990910402, 92.6554689040254, None, None, None, None, None, 95.7980339760455, None, None, 103.64503402103, None, None, None, None, None, None]"
CC(=O)OC1OCCO1,"[94.3240153349861, None, 102.483514862002, 97.6629907240454, None, None, None, None, None, 97.305310594021, None, None, 99.4388411940205, None, None, None, None]"
O=CC1OCCO1,"[None, 75.2671945140171, None, None, None, None, None, 86.3866539940509, 74.5524617630381, None, None, None, None]"
CCOc1c[nH]c(=O)cn1,"[None, 62.3361165510271, 102.687455286951, None, None, None, None, None, None, None, 101.478245444044, None, None, None, None, 113.421624241066, 82.3078454940403, 107.086293377081]"
C=CCN1CCC=N1,"[None, None, 60.6179969090132, None, None, None, None, None, 109.084909542029, None, 106.901805731012, None, None, 88.1079111810212, None, 78.720376541002, None, 110.589676124011]"
C[C@@H]1CCN1,"[None, None, None, None, None, None, None, None, None, 100.535099417017, None, 92.7853632670184, None, 93.4492677890187]"
O=C(O)Cc1nnco1,"[None, None, 82.7759672080356, 108.183179109023, None, None, None, None, None, 113.995794976008, 88.1512093020189, None, 119.574977495011]"
Cc1nnc(CC(N)=O)o1,"[116.958264965019, None, None, None, None, 78.3595588660213, None, None, None, None, 92.1609918120254, None, None, 86.2034213660141, None, 115.83753389103, None]"
COCCNCCN,"[85.7723226829968, 86.90748646402, 81.4067425700325, 84.6214711770132, 86.0697619490306, 75.109062246024, 87.8820079410565, 95.4855344940498, None, None, 94.9797622400426, None, 92.1729144830309, None, 94.5072479630228, 91.1281119980292, None, 90.7396839270468, None, 101.928169397049, None]"
N#CN/C(N)=N/C1CC1,"[None, None, 89.1922467329944, None, None, 96.0797855169762, None, None, None, 89.4137574100059, 97.574511955019, None, None, None, None, None, None]"
COCCNCC#N,"[86.5008606320122, 85.2602753390055, 81.0716527639868, 86.595614490987, 76.6445767689995, None, None, 95.8996904340029, None, None, 93.945627407907, None, 91.7342856919969, None, 97.0988601330072, 79.4602096520246, None]"
CC1(C)CNC1,"[90.1171949990133, None, None, None, None, None, None, None, None, None, None, None, 94.2750696330026, None, 93.1719088110056, None, None]"
C1=NN2CCCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 103.389637858033, 91.215335749023, None, 98.8565128420283, None, 97.9459972830086, None, 98.5898215170239, None, None, 97.9259169950236, None, 79.9490391630389, None]"
O=c1[nH][nH]nc2nncc1-2,"[None, None, None, None, None, None, None, None, None, None, None, 80.8896751540182, 72.3781430780346, 116.995287996032]"
Cc1ccccc1CCO,"[102.333540210953, None, None, None, None, None, 102.669257525997, 76.3992207500126, 96.2228575689717, None, 89.8059505350144, None, None, 110.739023266026, 111.152551697016, 111.273660933996, 110.4924122289, 90.1015072740173, None, 92.8286613880161, None, 103.906705273976]"
C#CC[C@@H]1CCCCC1=O,"[None, 125.563295882016, None, None, None, None, None, None, None, None, 131.510826184017, 88.9531658040273, None, None, 97.6636182330081, None, 98.6117843320041, None, 98.4034513440307, None, 90.0927221480038, None]"
C=CC(=C)OCCC,"[None, 114.285704133953, None, None, 68.1650476520064, 87.5475456439735, 90.4943279080242, None, None, 109.194723617001, 111.818338746012, None, 95.4748668410054, None, 98.1756655769994, None, 100.066977703004, None, None]"
CC(=O)c1ccc(N)nc1,"[84.2211204350252, None, 100.723979626022, None, None, None, 108.882224135006, None, None, None, 95.7440682020034, None, None, 109.273789751016, 112.407569697022, 98.3049324309941, None, 103.530827382998]"
CC(C)[C@H]1CNC[C@@H](C)N1,"[86.6721705890078, None, None, None, None, None, None, None, None, None, None, None, None, 93.9952006189958, None, None, None, None, 90.5897092760331, None, 93.7718074150248, 91.3082070810382, None, None, 100.941725249043, None, None, 92.8625468740376]"
CC[C@H](O)C1CCCC1,"[89.427562607971, None, None, None, None, None, None, None, None, 98.9117336339959, None, None, 96.9476304639966, None, None, 103.488156770998, 93.0752724249999, None, None, None, None, None, None, None, None]"
O=C[C@@H]1CC/C=C\CCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.6350021650168, None, 88.4222931900122, None, 107.920880347007, 106.461921922017, 88.6337637230133, None, 96.5554373390237, None, 95.1309919090175, None]"
CN1COCC1=O,"[93.4461302440266, None, None, None, None, None, None, 92.7815982130279, None, None, None, None, None, None]"
C=C(C)C#CCN(C)C,"[None, None, 133.808764142029, None, 113.101594651018, None, 81.0396498049963, None, 111.291231186023, None, 89.2022868770404, None, None, 74.9082593660315, None, 91.8453547850375, None, None, None, None, None]"
OC[C@@H]1COC2(CCC2)O1,"[97.4741105149872, None, None, None, None, None, None, None, None, None, None, 104.467698320022, 92.551302410003, None, None, 93.6576007769921, None, None, None, 98.9198912510109, None, None, None]"
Cc1nccnc1N,"[99.8824900568991, None, None, None, None, None, None, None, 90.0356188289339, None, None, 108.436692744918, 107.060565507932, 95.821879317914, None]"
Cc1ncc[nH]c1=O,"[102.607761643974, None, None, None, None, None, None, None, 86.4638376010344, None, None, 111.217185124032, 112.010984009025, 93.9876705110148]"
CCC1=CCC=CC1,"[76.6790897640194, 98.7648965279742, None, None, None, None, None, None, 99.5204173640285, None, None, None, None, 108.564077072024, 74.2512574430138, None, 108.581647324015, 108.341938886014, 75.5941267030121, None]"
C#CC[C@@H]1CCCC1=O,"[None, 125.102704276002, None, None, None, None, None, None, None, 131.667075925015, 88.3564047450002, None, None, 97.8907764910053, None, 97.0292066340047, None, 89.7959103910041, None]"
CCc1ccc(N)nc1,"[77.7320498660361, 102.806054488008, None, None, None, 106.82022956104, None, None, None, 100.016776983024, None, None, 86.536628645029, None, 109.964049651021, 111.93819296503, 95.4560415710172, None, 105.516265859014]"
CCc1cnccc1N,"[78.3457536679848, 102.752716222893, None, None, None, None, None, 107.571985343032, None, 98.5986066430374, None, None, 87.2984245710318, None, 105.437827233998, 105.922891690915, 112.67300600403, 96.1212011110143, None]"
Cc1nn(C)cc1CN,"[108.655065877008, None, None, 94.4375944638776, None, None, None, 75.9267064729928, None, 90.9630771310179, None, None, 92.7364175649993, None, None, 117.521140537989, None, None, 98.8113321939996, None]"
Cc1nccnc1NN,"[99.8329168459886, None, None, None, None, None, None, 63.2447495830159, None, 89.9653378210044, None, None, 108.713424214004, 107.214932722006, None, 83.6293794480211, None]"
Cc1cnc(C)c(NN)n1,"[101.216574190955, None, None, None, None, None, None, 62.8789118360121, None, None, 90.1134299449872, None, None, 108.328761197012, 89.6271104700022, None, None, None, 83.6105541779973, None]"
COn1cccnc1=O,"[65.5081745460084, 55.6700884440211, None, None, None, None, None, None, None, 99.079906046035, None, None, 112.539346587046, 116.36024888803, 102.728243372027]"
O=c1ncccn1O,"[None, None, None, None, None, None, 70.5840948469984, None, 104.069857614028, 116.665218262009, 113.451744673026, 88.996463925025]"
CCC(O)(CC)C(C)=O,"[None, 68.5089225839942, 90.6185746899959, None, None, 82.2030514910196, 87.0474209709878, None, None, None, None, None, None, 105.421512000004, None, None, None, None, None, 94.6302397270333, None, None]"
O=CCCN1CCOCC1,"[None, 83.2202435800196, 74.9578325770134, 80.3123668740133, None, None, None, None, None, None, 89.1238482520244, 88.7391852350325, None, 91.1030116380213, None, 92.1678944110079, None, 95.4648266970307, None, None, None, None, None]"
CO[C@H](C)N1CCOC1=O,"[86.5585914599735, None, None, None, None, None, None, None, None, None, 94.4714799499704, None, None, None, 100.901564673001, None, None, 91.5535630999895, None, 94.4256717930148, None]"
CO[C@H](C)N1CCCC1=O,"[86.5077632310305, None, None, None, None, None, None, None, None, None, 95.5959760780206, None, None, None, 101.281207618042, None, None, 91.9583064050377, None, 96.2874909960225, None, 93.6199502370158, None]"
CCCC[C@@H]1COCCN1,"[89.1985218229786, 86.4964680689877, 87.3931784300066, None, None, None, None, None, None, None, 99.7099250820138, None, None, 96.5334745240079, None, 95.8049365750281, None, 96.89993978001, None, None, 95.0757711170142, None, 95.4271761570187, None, 91.1576049210261, None, 93.0144040520109]"
CCC[C@@H]1COCCN1,"[88.6601191009824, 87.5833136569902, None, None, None, None, None, None, None, 100.531961872007, None, None, 96.9112349420172, None, 98.2785770529179, None, None, 95.5344801960332, None, 95.4974571650197, None, 91.8873978880027, None, 93.4298150100322]"
CCC[C@H](CO)NCCO,"[87.4703620370257, 87.2174759100221, None, None, 95.7967789580487, None, 84.4495337110549, 80.1071714310677, 96.4876663670165, 98.9016934900569, None, None, 95.2125680790612, None, 97.6077699320421, None, None, 91.6476894500372, None, 102.620311824049, 92.6673915750666, 88.220862801057, None, None, None, 104.854243864045]"
COC(=O)[C@](C)(O)CO,"[None, 102.485397388998, None, None, None, None, None, 98.3965487450125, 98.9205187600093, None, None, 101.976487590034, None, None, 108.570979671007, 93.6870937000247, None, 104.772040185003]"
CC(=O)N[C@H](C)C#N,"[91.2366710550048, None, 98.4699672980054, None, None, None, None, 97.4389700110402, None, None, 109.369171119025, None, 102.728243372027, None, None]"
CCC[C@H](NN)C(=O)O,"[87.9510339309892, 89.1884816790039, None, None, 67.5557364130109, None, None, 111.396025189008, 100.159849035019, None, None, 95.7221053870232, None, 97.8449683340139, None, None, 78.5208286790065, 79.0058931360303, None, None]"
CC(C)C[C@H](NN)C(=O)O,"[84.2418282319729, None, 85.5552045690099, None, None, 65.3902028540209, None, None, 110.139752171005, None, None, None, 91.9997219990045, None, None, None, 96.2190925150169, None, None, 77.1534865679987, 77.1905095990122, None, None]"
CC(C)[C@H](NN)C(=O)O,"[87.4854222529877, None, None, None, 66.1921593560294, None, None, 110.832522107004, None, None, None, 94.0491663930023, None, None, None, None, 77.3844098800221, 78.8879214440071, None, None]"
N#C/C=C/O/C=C/C#N,"[None, None, None, 80.6280039010368, None, None, None, None, 109.254336972029, None, None, None]"
CO[C@@H]1C[C@H](O)C1(C)C,"[82.2300343780228, None, None, None, None, None, 88.3909177400201, None, None, 95.3813680000274, None, None, None, 101.214064155033, None, None, 100.951137884019, None, None, None, None, None, None]"
Cn1ncc2nccnc21,"[96.8710743660116, None, None, None, None, None, None, None, None, None, None, 93.4724856220314, None, None, 115.529426972024, 107.642893860031, 107.401930404033]"
C=C(CN)C(=C)CN,"[None, None, 74.0046464059944, 107.056172944979, None, None, None, 109.979109866983, None, 76.955193724, None, 99.2869840160115, None, None, None, None, None, None, None]"
CN1C=CC(=O)C=CC1,"[75.8721131900236, None, None, None, None, None, None, None, None, 89.3698317800097, None, None, 102.256356604005, 111.400417752033, 108.867163919008, 106.335165104016, None, None]"
CC(=O)C1=C(O)[C@H](O)CO1,"[91.5234426679942, None, 110.517512588979, None, 123.963775440917, None, None, None, None, None, 94.5285832689689, None, None, 78.1173403919551, None, 112.980485413967, 93.3375711869797, None]"
c1cc2ccccc2cc#1,"[None, None, None, None, None, None, None, None, None, None, None, 106.559813326019, 111.466933706007, 111.281191042013, None, None, None]"
C[C@@H]1NCCC(=O)N1,"[None, None, None, None, None, None, None, None, 103.648799075021, None, None, None, 96.6495636890001, 93.3432187680368, None, 92.9359654270306, None, 107.635363752015]"
CCO[C@H](C)CC(=O)O,"[85.7534974130087, 87.8462399280041, None, None, None, 94.0918370050015, None, 110.894017989027, 101.372823932024, None, None, 91.7374232370247, None, None, 99.7136901360399, None, None, 92.0882007680308, None, 112.776544989018]"
Cn1ccc2cnncc21,"[86.3239030939953, None, None, None, None, None, None, None, None, None, None, 93.352631403013, None, None, 117.545613388998, 118.714662656007, 106.717318085014, None]"
NC(=O)[C@@H]1CCCCN1,"[102.012883112014, None, None, None, None, None, None, None, None, 114.716175308044, None, None, 98.8169797749854, None, 97.6830710120303, None, 98.3093249940187, None, 96.5002165470205, None, 93.0363668670268]"
CCC(C)(CC)C(=O)O,"[None, 76.8824026799697, 79.0259734240152, None, None, 92.1986423520016, None, 110.845072287008, None, None, None, None, None, 99.5812857370175, None, None, None, None, None, None, None, 111.535332187013]"
CC1(C)CC=CC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 83.2955446600078, None, 107.978611175004, 113.618034557998]"
CC[C@@H]1CC=CC(=O)O1,"[91.2799691759669, None, None, None, None, None, None, None, None, 100.461053355008, None, None, 98.4103539430133, None, None, 83.8960707729898, None, 109.338423177995, 113.620544593992]"
C=CC(=O)OC[C@]1(C)CO1,"[None, 104.719329428993, None, None, 92.4967091269625, None, None, None, None, None, 110.696980163025, None, None, 94.8649280930115, None, 98.6927329930137, None, None, 103.533337419027, None]"
C[C@H](C(=O)O)C(C)(C)C,"[None, None, None, 109.868668283012, None, 85.5928551090219, None, None, 99.5285749810436, None, None, None, 112.280185370023, 100.049407451013, None, None, None, None, None, None, None, None]"
COC(=O)[C@H](C)C(C)(C)C,"[93.390281943025, 99.5649705029874, None, None, None, None, 85.8727241230287, None, None, None, None, None, None, 99.4777467520293, None, None, 100.090823045015, None, None, None, None, None, None, None, None]"
CC(C)CC(=O)OO,"[88.8835123049892, None, 84.0184350280019, None, None, 83.464344580974, 50.5866380349787, None, None, None, 95.5012222190101, None, None, None, 92.8211312800351, None, 95.4999672010133]"
CC[C@H](C)C(=O)OO,"[91.0283380670315, None, None, None, None, 83.4643445810097, 50.9211003319904, 100.694486703025, None, None, 97.7916300690059, None, None, 101.270539964997, None, None, None]"
CC(=O)N[C@H](C)C(=O)NN,"[91.7135778949779, None, 98.4229041230172, None, None, None, None, 85.068885094025, 84.3309345100333, 97.3473536970219, None, None, 108.657575913038, None, 101.259872312024, None, None, 81.2134697980211, 89.1382809590236, None]"
O=C1CC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 88.9845412540194, None, 95.0211778340094, None, None, 94.4702249320093, None, 95.4604341340061, None, 95.6286065460096, None, None]"
CC(C)(C)C1=CCC(=O)O1,"[74.0812025040152, None, None, 106.967694176024, None, None, None, None, None, None, 101.350861117009, None, None, None, None, None, None, None, None, 116.767502229037, 75.7723392590615, None]"
CC(C)(C)[C@@H]1C=CC(=O)O1,"[87.5814311300306, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.636232319024, 117.389991157034]"
CC(C)(C(N)=O)C(=O)NN,"[77.8933196789856, None, 78.2302920119909, 103.029447692051, None, 80.9103829510016, None, 83.0890941990297, 82.5852044720178, None, None, None, None, None, None, 114.403675826012, None, 82.1647734420449, 83.0978793250432, None]"
C[C@H](C(N)=O)C(=O)NN,"[None, None, 103.348222264031, None, None, None, 83.421046460012, 82.3486335790087, 100.729627207008, None, None, None, 114.281311571036, None, 81.1689166590266, 85.4623332370304, None]"
C/C(N)=N/NC=O,"[101.570489266989, 101.923776834024, None, None, 79.1684179670479, None, 92.0605903720292, None, None, None, None, 84.7727008460237, None]"
CC[C@H](C(N)=O)C(=O)NN,"[90.6380274689825, None, None, 103.88536996803, None, None, None, 83.9594491820081, 83.2045558550236, 100.216324845019, None, None, 97.5312138340214, None, None, 115.062560276025, None, 82.0003660840319, 86.136277903041, None]"
CCOC[C@@H]1COCO1,"[87.9660941469869, 86.2523670679619, 86.404851755005, None, None, None, None, None, None, 101.433064796015, None, None, 94.0454013390118, None, 94.4790100579871, None, None, 94.602629330996, None, 92.531222122018, None]"
C[C@](O)(CO)CCCO,"[None, None, None, 97.9121117969871, None, 91.2724390679859, 87.6253567599911, 98.2390439859821, 100.016776982988, None, None, 105.178038508012, 93.8803664720004, None, 106.571735996989, 96.6978818819851, None, 95.963696351984, None, 93.1173155280007, None, 105.151683130008]"
CC/C(N)=N/N,"[77.7489926089933, 98.4360818119483, 102.075006502999, None, 68.3576929149837, 99.4162508700062, None, None, 86.4782703079979, None, 80.5137972630042, None, 81.3741121020079, None]"
CCCc1ncn[nH]1,"[89.2198571290317, 79.1878707459988, 110.206268125016, None, None, None, None, None, 99.0485305960428, None, None, 96.6809391390279, None, 89.2763329390318, None, 116.430529896031, 106.330772541027]"
CCCCc1ncn[nH]1,"[88.2014100220348, 87.5425255719862, 79.4840549940001, 110.137242135012, None, None, None, None, None, 98.1775481040303, None, None, 95.7961514490146, None, 96.7989108310154, None, 89.0353694830338, None, 116.430529896031, 106.314457307032]"
CCC/C(N)=N/N,"[89.1251032699856, 76.6276340260066, 99.2882390340083, 102.201763321036, None, 68.8527975160178, 100.770415292012, None, None, 96.2718032710265, None, 87.8606726350033, None, 80.8865376090261, None, 81.3609344130055, None]"
CCOC(=O)OC(=O)OC,"[91.521560140999, None, 101.278697581977, None, 98.5113828919722, 98.6732802139202, None, 104.04663978098, None, 101.746819296008, None, None, 96.9746133509998, None, 99.2744338361145, None, None]"
CCN(N=O)C(C)=O,"[84.4752615800256, 78.0640021269828, None, None, 75.7378262639703, None, None, 101.442477431027, None, None, 94.23992912902, None, 96.9419828830109, None, None]"
CCC(=O)N(CC)N=O,"[86.1770659880093, None, None, 76.0490707279692, 76.6709321469686, 84.3597999240318, None, None, 100.698879266014, None, None, 91.2862442660224, None, 94.2160837870089, None, 101.377216495013, None, None]"
CCCN(N=O)C(=O)OC,"[90.7490965618804, 83.2842494978224, 74.6723159818782, None, None, 77.8092334728769, None, None, 93.3369436779099, 99.8693123678967, None, None, 97.5763944819073, None, None, None, 98.9437365930221, None, None]"
CC(=O)C1=C(C)NCCC1,"[None, None, 100.830028647004, None, 99.4168783790046, None, None, None, None, None, 95.5972310960174, None, None, 91.5811734960268, None, None, 89.3867745230383, 88.621213543045, None, 98.6601025250248, None, 84.206687728026, None]"
O=c1cnc2c[nH]ccn1-2,"[None, None, None, None, None, None, None, None, None, None, None, 112.401294607003, 102.628469440993, 63.1782336290054, None, None]"
CC[C@H](OC(C)=O)C(=O)O,"[91.3527602199971, None, None, 102.297144689045, 96.5140217450213, None, None, None, 113.148030317043, 100.849481426062, None, None, 98.3212476650242, None, None, 97.490425749053, None, None, 113.788717006067]"
Cc1noc(N)c1C,"[None, None, None, None, 113.864018086019, None, 111.622555937971, None, None, None, None, None, None, None, None, None]"
CCN1CCC(=O)N1,"[84.8931825739692, 61.5944009129736, None, None, None, None, None, None, 100.012384419999, None, None, 93.9387248089957, None, 91.3991958859869, None, 93.9801404029982, None, 75.1203574079954]"
C[C@]1(O)CC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 102.184193069009, None, None, 108.126075790024, 96.2228575690074, None, 125.634204399015]"
Cc1c[nH]c(=O)c(C)c1C,"[None, None, None, None, None, None, 105.627962461018, None, 100.339944117957, None, None, None, None, 111.842184087987, None, None, None, None, 88.5917206199768, None, None]"
CO[C@@H]1C=C(C)C(=O)O1,"[86.0998823810259, None, None, None, 112.527423916005, None, None, None, None, 97.1697686500422, None, None, None, 115.691324294043, 89.2982957540477, None, None]"
CO[C@@H]1OC(=O)C=C1C,"[86.341473345951, None, None, None, None, None, None, 111.17074945797, None, 97.2249894420098, None, None, None, 117.673625224996, 88.268553484901, None, None]"
OCCCCc1ccco1,"[95.6788072659898, 86.0396415169996, 89.2964132269811, 73.5484473630048, 111.118666210995, None, None, None, None, None, 103.936825706007, 91.3314249140153, None, 95.9084755600164, None, 95.2621412900074, None, 84.5499351510154, None, 118.223950617998, 118.082133583999, 117.314690077011]"
CCNC(C)C,"[81.4902012670002, 82.7640445369765, 81.8641966309833, 81.6069179410087, None, 100.385124765986, None, None, 89.5248265030108, None, 93.6117926200008, 89.5574569709998, None, None, None, None, None, None]"
CC(C)(C)C1=NOCC1,"[72.3335899390044, None, None, None, None, None, None, None, None, 100.632990821037, None, None, None, None, None, None, None, None, 91.856649947009, None, None, None]"
CCn1cccc1C,"[83.0062630110248, None, None, None, None, None, 110.345575123056, None, 100.462935881967, None, None, 90.3719636530478, None, 117.651662410052, 117.366145815023, 117.305904951033, 86.4701126910185, None, None]"
CCOC#CCCO,"[91.3678204359947, 53.4650218179525, 116.702241292952, None, 117.01411326602, 76.3822780070197, 98.6249620209708, 101.744936769012, None, None, 96.5886953160111, None, 88.9606959120083, None, 94.1188198920048, None, None]"
CC(C)N1CC[C@H](N)C1,"[80.9455234550199, None, 76.2611687700044, None, None, None, None, None, None, None, None, None, 89.1796965530261, None, None, None, 89.4219150270209, None, 96.8484840420329, None, None, 98.4718498250007, None, 88.6764343350126, None]"
CN1CC[C@H](NC(N)=O)C1,"[80.4554389260088, None, None, None, None, 97.3310384629917, 99.9659487540451, None, None, None, 91.3879007240154, None, None, 89.9226672090408, None, 97.1578459790366, None, None, 103.557810270037, 108.175649001042, None, 89.7833602110358, None]"
CC(=O)Cc1cc(C)no1,"[86.4839178889837, None, None, None, None, None, 109.969697231971, None, None, None, 94.7262486040049, None, None, 81.8321936720285, None, 120.054394371013, 92.9880486740061, None, None]"
NCCC/C=C/C(=O)O,"[86.4908204880376, 81.8560390140039, 73.2660683130043, 102.132109821998, None, 107.644776387027, None, 110.811814310021, 102.474102227026, None, 89.838581003039, None, 98.2177086800359, None, 81.1507188980369, None, 107.96229594101, 111.173259494035, 112.741404485036]"
C=C[C@@H]1CC1=C,"[None, None, None, None, None, None, 108.414102420993, None, 104.434440342999, None, 94.7337787120038, None, 106.713553030988, None]"
C[C@@H]1CC1=O,"[None, None, None, None, None, 97.6184375849973, None, None, None, None, None]"
CO[C@]1(O)C[C@@H]1C,"[None, None, None, None, None, None, None, 96.7060394990359, None, None, None, 108.602982630033, None, None, 97.5512941220063, None, None]"
Cc1cc(C)n(CCO)n1,"[108.663851003022, None, None, None, None, 94.8963035430036, None, 98.6588475069923, None, None, 91.3326799320121, None, None, 118.885345104004, None, None, None, None, None, None, None, 106.077258904918]"
N=C(N)CNC/C(N)=N\O,"[None, 104.285720710018, 88.5848180210299, 87.0731488399941, 73.5484473629691, None, 106.918120965006, None, None, 95.2464535650113, 103.181932379023, None, 77.8807694990173, None, 94.6346322900222, 79.4081264050135, None, 87.9868019440059, None, 84.3403471450095]"
O=CC[C@@H]1CCCO1,"[None, 84.0008647759749, None, None, None, None, None, None, 88.1505817930205, 88.7128298570277, None, None, 96.9513955180228, None, 96.5077466550015, None, 92.6084057290015, None]"
COC(=O)C[C@@H]1C=CCC1,"[93.6732885019882, 101.323878230005, None, 94.7638991440169, None, None, None, None, None, None, 98.1662529420232, None, None, 92.9391029720227, None, None, 112.216806961005, 112.117660539005, 83.7925317880372, None, 95.5978586050159, None]"
COC(=O)CC1CC=CC1,"[92.9121200850194, 101.374078950021, None, 94.5298382870015, 81.7255171420124, None, None, None, None, None, 98.1744105590026, None, None, 92.741437637058, None, 93.8031828650169, None, None, None, None, None, None]"
C=C[C@]1(C)CC(=O)N1,"[None, None, None, None, None, None, None, None, 108.842691068034, None, 105.951129596022, 100.82375355702, None, None, 98.7128132810344, None, 107.651051477011]"
CC1=CCCC(C)(C)C1=O,"[104.527939183977, None, None, None, None, 77.310363817995, None, None, None, None, 89.47086072904, None, None, 106.943221325014, 80.4780292500231, None, 97.4935632940451, None, None, None, None, None, None, None]"
CC1(C)C2(C)C(C)(C)C12C,"[None, None, None, 99.7613808199552, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)C=CC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 114.272526445058, 117.213661128016]"
CC=C=C1CCCCC1,"[79.8618154120451, None, None, None, None, None, None, None, None, 88.6124284170315, None, None, None, 87.5481731530433, None, 97.7897475420107, None, 97.6065149140096, None, None, None, None, None]"
C#C/C=C/C=C/C=C,"[None, None, None, None, None, 116.923751969999, None, 123.348189112008, 100.777945399993, None, 108.821983271015, 108.679538728018, 90.6041419829967, 110.314827181991, None]"
NC(N)c1ccccn1,"[67.7916797970216, None, 91.7982916100137, None, None, None, None, None, None, None, None, 71.7751069290233, None, None, 112.150918516028, None, 112.602097487031, 106.010115442016]"
COCc1ccncc1,"[84.3867828109637, 74.815388033945, 98.0049831289666, None, None, None, None, None, None, 95.9059655240227, None, None, 81.8930620450175, None, 112.072479891012, 106.095456666015, None, None]"
CC1=CC[C@H](C)[C@H](C)C1=O,"[104.741919753043, None, None, None, None, None, None, None, None, None, 89.1589887560427, None, None, 106.952633960062, 80.7033049809537, None, None, 100.018659510055, None, None, None, 99.6854522310399, None, None]"
CC1=C(C)C(=O)[C@H](C)CC1,"[98.9293038859872, None, 102.685572759992, None, None, None, None, None, None, None, 84.4733790530304, None, None, 88.2861237369993, None, None, None, 100.553924687023, None, None, 97.6008673330239, None, 81.0716527640225, None]"
CC1(C)CN1CN1CCC1,"[93.3538864209742, None, None, None, 71.4914728609904, 76.4067508580292, None, None, None, None, None, None, None, None, None, None, None, 103.013759967019, None, 88.0470428080322, None, 92.9416130080163, None, 100.623578186026, None, None, None]"
CC1=CC[C@H](C)[C@H](C)C1,"[100.613538042015, None, None, None, None, None, None, None, None, 87.9177759540019, None, None, 108.122310735998, 83.387788482989, None, None, 99.2932591059957, None, None, None, 99.3102018489886, None, None, 85.4209176429923, None]"
O=Nc1cccc(O)c1,"[None, 53.3439125809729, None, None, None, None, 113.035078697008, None, None, 113.663215206027, 111.062817910029, 112.012239027022, 90.464207476029, 113.715298453002]"
C#CCC(=C)C(=O)OCC,"[None, 110.248938737015, 90.7905121559899, None, 101.243557077994, None, 100.339944118028, 95.2257457679923, 90.0425214279879, 131.649505673023, 77.9284601830039, None, 110.430916347019, None, 95.7723061070035, None, 101.519033529012, None, None]"
Cc1[nH]c(C#N)c(C)c1C,"[None, None, None, None, None, None, 111.719192323977, None, None, None, 86.151338119003, None, None, None, None, None, None, 89.7224918380111, None, None]"
CCOC1CC(N)C1,"[87.1497049380149, None, 88.6858469700245, None, None, 88.7316551270159, None, None, 101.240419533038, None, None, 93.4204023750203, None, 94.9954499650387, None, None, 91.8403347130145, 98.6883404300248, None, None, None]"
C=C[C@@H]1C[C@@H]1C(C)=O,"[None, None, None, None, None, 86.7606493579627, None, None, 109.852353049018, None, 107.284586221009, None, 111.460031106989, None, None, 95.0017250549871, None, None]"
CNCC(C)=O,"[83.8025719319762, 78.0633746179843, 76.4462839250007, 84.7501105220094, None, 91.0339856480172, None, None, 94.1608629950056, 72.2928018540004, None, 95.068868517996, None, None]"
CC/C=C(\C#N)C(=O)O,"[71.5008854960023, 105.565211560998, None, None, None, 99.3171044480425, None, 112.20049172701, 100.921644961022, None, None, 77.2250225940321, None, 108.252832608025, 114.470191780023]"
C=C1C(=O)O[C@H](C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 110.974966650001, None, None, 101.782587308989, None, None, None, None, None, None]"
NC=C(C=O)C=O,"[115.281560917043, None, None, None, None, None, 94.6816954650461, None, 100.313588740023, None, None]"
CC1=C(C)CCCCC1,"[95.9241632850124, None, None, None, None, None, None, None, None, 84.888790011016, None, None, None, None, None, 86.0741545119838, None, 97.5368614150071, None, None, None, None, None, None, None]"
OC1CC2(CC2)C1,"[97.7219765700034, None, None, None, None, None, None, None, 101.404826891015, 94.186590864012, None, None, 106.702257869016, None, None, None, None, None]"
CCO[C@@H]1CCC(C)=CO1,"[88.5559526069601, 85.969360508963, None, None, None, None, 104.184691761023, None, None, None, 101.362783788014, None, None, 94.5072479630228, None, None, 99.6082686240208, None, 83.8170046390111, None, 86.8610507979946, None, None, 109.414979276016]"
Cn1ncc(N)c1N,"[None, None, None, None, 109.302655165014, None, 108.234634847, None, None, None, None, 114.332139800014, None, None, None, None]"
C#CCNOC,"[None, 117.941571567997, 56.5887616200202, 55.0199891200216, 54.3077664050006, None, 82.2745875170173, None, 79.457699616031, 96.2084248620438, None, None]"
CONCc1ccccc1,"[53.8214469300157, 55.555881806024, 57.9943817800026, 96.5817927169929, None, None, None, None, None, None, 95.908475560052, None, None, 79.3152550730339, 82.8393456170182, None, 111.093565851058, 111.060307874035, 111.201497399036, None, None]"
O=C1CC2(CC2)C1,"[None, None, None, None, None, None, None, None, 89.6892338610237, None, 106.819602052041, None, None, None, None, None]"
CN1C=CN/C1=C/N=O,"[49.4910073209984, None, None, None, None, None, 70.9988782959856, None, None, 93.5684944990031, None, None, 107.268898496013, 110.193090436049, 69.3127616130336, 98.7222259160106]"
Cn1ccnc1C(N)=O,"[90.0149110319862, None, None, None, None, 110.811186800987, 108.380844444023, None, None, 94.7256210950065, None, None, 118.797493844012, 115.790470716006, None, None]"
CC/C=C/CCCCC,"[75.4165416559254, 99.2505884939964, None, 99.5116322380151, 73.9607207759626, 88.0056272139941, 87.0103979399742, 89.1903642060348, 100.310451195031, None, None, 83.4392442210374, None, 106.500827480026, 106.187700489031, 83.8910507010025, None, 97.346098679025, None, 97.1603560150303, None, 97.0442668500023, None, 100.105883261013, None, None]"
OCCN1CCOC1,"[97.0072438190245, 81.1061657590424, 78.4938457920389, None, None, None, None, None, 104.421262654033, 92.0643554260197, None, 91.6903600620365, None, 91.5937236760308, None, 93.3281585520391, None, 90.6091620550197, None]"
CC[C@H](C)n1ccnc1,"[90.9687247120036, None, None, None, None, None, None, None, None, 101.417377071019, None, None, 97.6742858860168, None, None, 100.719587062997, None, None, 119.197844586, 115.209397382011, 115.346821853021]"
CC(C)NCCC(N)=O,"[81.9288300580342, None, 79.7457262469815, 82.8738586119668, None, 86.9363518779828, 101.533466236011, None, None, None, None, 89.8329334220176, None, None, None, 90.8978161949686, 86.8949362840161, None, 93.0846850600118, None, 112.15217353399, None]"
CN(C)CCC(N)=O,"[76.7261529390432, None, 79.2631718259871, None, 86.2573871399849, None, None, 91.5610932080418, None, None, None, None, None, 87.8261596400191, None, 92.4552935330314, None, None, None]"
C[C@@H]1CCC[C@H]1C=O,"[None, None, None, None, None, None, None, None, 100.421520288036, None, None, None, 95.5112623630205, None, 95.2006454080556, None, 95.1077740759334, None, None, 87.7119530020221]"
C#C[C@]1(C)CO[C@H](C)N1C,"[None, None, None, None, None, None, None, None, 78.1512258780122, None, 131.488863369037, 100.935450159023, None, None, 94.2681670340201, None, None, 101.558566596019, None, None, 91.4305713360503, None, None]"
C#C[C@]1(C)COCN1C,"[None, None, None, None, None, None, None, 78.8283080890506, None, 131.082237537029, 102.84621506405, None, None, 93.9826504390275, None, 91.6370217970285, None, 93.4329525550242, None, None]"
CC1(O)CCC1,"[87.9604465660011, 98.6381397100089, None, None, None, None, 101.171393542998, None, None, None, None, None, 98.7322660600209, None, None, None]"
OCCOC1CC1,"[97.5964747699636, 85.68007885998, 76.4895820459628, 94.4576747519696, None, None, None, 106.109889373014, 93.9719827859831, None, 95.8312919529972, None, 102.139012421016, None, None, None, None]"
C=C=C/C=C/C,"[None, None, None, None, 102.528068000997, None, None, None, 108.920502183998, 107.147789258997, 82.3216506920055, None, None]"
C[C@H](N)c1ccco1,"[None, None, None, None, None, None, None, None, 100.921644961022, None, None, None, 100.643030965012, None, 118.278543901003, 118.141746939027, 117.743278724034]"
O=C1CCOC(=O)N1,"[None, None, None, None, None, None, None, None, 95.0575733560245, None, 96.1927371370121, None, 119.876809324034]"
O=CC1CC=CC1,"[None, 79.7833767869935, None, None, None, None, None, 88.3131066240382, 82.8462482160365, None, None, None, None, None, None]"
CCNNC(C)=O,"[86.8848961400057, 68.5616333400039, 78.13177309899, 80.3839029000111, 90.6336349060292, None, 100.389517328939, None, None, 94.0755217710427, None, 80.4290835480397, 77.9441479080357, 97.5820420630357, None, None]"
CC1=CC[C@H](C)C(=O)O1,"[106.696610287995, None, None, None, None, None, None, None, None, 89.2311522910032, None, None, 112.512363700008, 83.833947382004, None, None, 101.017026328995, None, None]"
C/C=N/NC(C)=O,"[None, None, 73.5773127770032, 87.1189569969855, 91.4562992050211, None, 84.9735037260161, None, None, 101.242302059997, 99.1056339150057, 97.2695425810043, None, None]"
NCCc1cccnc1,"[87.0129079760392, 71.07794443, 102.893905747965, None, None, None, None, None, None, 98.601116679031, None, 89.4018347390003, None, 89.4332101890281, None, 110.168617585004, 111.991531230003, 106.272414204032, 105.438454743033]"
Cc1ccnc(N(C)C)c1,"[102.464689591979, None, None, None, None, 97.0750147909604, 77.1980397069932, None, None, None, 91.2366710550048, None, None, 113.46805990702, 105.138505441005, 89.8046955170176, None, None, None, None, None, 110.220700832015]"
CNCc1cccnc1,"[84.2317880879983, 72.5921236469937, 95.3092044649956, None, None, None, None, None, None, 91.8390796950534, None, None, 93.6136751470317, 78.6011498310177, None, 110.919118349035, 111.882972173027, 106.123067062052, 105.624197407027]"
C=Cn1cccn1,"[None, 111.950115635965, None, None, None, None, None, 111.325116672009, None, None, 118.389612994008, 119.318326314017, 115.282815935004]"
CC[C@H](O)[C@](C)(N)C(=O)O,"[89.1476935939999, None, None, None, None, None, None, None, 109.211038850925, 99.024057744962, None, None, 96.6602313420089, None, None, 109.600721940011, 101.342703499958, None, None, 99.8172291209569, None, None]"
N[C@@H]1CC[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.3340471909997, None, None, 97.4584227899911, None, 96.6608588510073, None, None, 94.5392509220134, None, 94.5103855080149, None, 95.6631195409938, None, None, 97.0103813640166, None]"
CCC#CCCCCC,"[78.6168375559781, 123.611742891985, None, 124.022133777983, 77.4829287929874, 89.1684013909833, 87.7841165369826, 89.1658913550253, 101.178923651015, None, None, 87.2984245710318, None, 87.9221685170264, None, 98.0150232730126, None, 97.5544316669271, None, 97.0241865620174, None, 100.115923405023, None, None]"
CCCC#CCCCC,"[90.8808734520471, 77.7853881309728, 124.311415427002, None, 124.378558890011, 77.7709554240092, 89.1050229820006, 89.6754286630229, 100.609772988025, None, None, 98.4185115600283, None, 88.1863498060372, None, None, None, 98.6613575430216, None, 97.4841506590332, None, 100.050034960011, None, None]"
N#C[C@@H]1C[C@@H]2C=CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 101.512758438992, None, None, 109.228609103023, 110.191835418016, 109.964677160019, 109.539226057988, None]"
C=C1C=CC(C)(C)CC1,"[None, None, None, None, 68.4298564501225, None, None, None, None, 110.879585282099, None, 108.967565359111, 108.252832608097, None, None, None, None, None, None, 98.0376135971339, None, 86.2366793431085, None]"
CCC1=C(C)C(=O)NC1=O,"[None, None, None, 111.752450300964, None, None, None, None, None, None, 100.934822649989, None, None, None, None, 85.0525698599948, None, None, None]"
CC(C)O[C@@H]1CCCO1,"[85.8915493930168, None, 86.2605246850127, None, None, None, None, None, None, None, None, None, 93.6017524760261, None, None, None, None, 98.3607807319957, None, 96.8064409389964, None, 93.3520038940146, None]"
CCCCC[C@H](C)NCC,"[89.1194556889998, 87.2695591569976, 86.2837425179897, 87.0267131740044, None, None, None, 81.7694427719729, 80.9605836709819, 99.9941866590095, None, None, 96.1299862370278, None, 97.1189404210278, None, 95.7509708010217, None, 96.5159042720165, None, None, 99.4576664640086, None, None, 92.4320757000187, 88.9669710020281, None, 100.253975385031, None, None]"
CCCCNCCC,"[89.1376534499896, 87.4741270909805, 80.5721555999995, 83.1694153510053, 82.5569665670178, 80.3751177739976, 89.3045708439962, None, None, None, 97.0103813640166, None, 97.3699440210362, None, 90.198143660023, None, 92.8543892570225, 90.2859949200152, None, 97.1917314650224, None, 100.07890037401, None, None]"
CCCNCC,"[89.273195394004, 80.3726077379861, 82.759024465007, 83.220243579984, 82.2312893960018, 100.082665428, None, None, 97.1791812850006, None, 90.2721897219787, None, 92.9296903369929, 90.2119488579881, None, 100.276565708992, None, None]"
CCOC(=O)C(=O)C(C)C,"[90.1391578140649, None, None, None, 79.6716801850971, None, 83.1913781660925, 76.9169156751323, None, 101.616924933121, None, None, 95.715202788112, None, 84.7262651801053, None, None, None, None, None, None]"
C=CCCC[C@H](C=C)OC,"[None, 99.9019428360284, 75.0174459320056, 90.228891600981, None, None, None, None, 86.3100978959588, 109.160210622017, None, 105.658710402012, 83.8433600170159, None, 97.8663036399957, None, 98.5571910489992, None, None, 108.028184386022, 109.497810464021, None, 95.056318337992, None, None]"
CO/C1=N/C=CC=CC=C1,"[61.8761524540113, 91.0910889670157, None, None, None, None, None, None, None, None, 98.0106307100237, None, None, 102.661727417981, 102.433941650914, 102.504222659021, 103.813206433034, 101.419887106977, 107.603360793024]"
O=C1N[C@@H]2CC=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 111.168239422048, None, 84.4821641790439, None, 108.63247555303, 108.796255402044, 83.5258404630328, None, None]"
CCOC(=O)[C@H](N)C(C)=O,"[91.3929207961097, None, 101.151940764083, None, None, None, None, 87.2827368461427, None, 101.61755244212, None, None, 97.085054935149, None, None, 102.496692551112, None, 94.8843808721407, None, None]"
C1=C[C@H](c2ccccc2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.363145375012, 110.290354331017, None, 110.966181524023, 110.832522107004, 111.28244606001, None, None, 90.3267830050192, None]"
CCN(CC)CC(C)C,"[80.7447205749918, 75.9674945579968, None, None, 77.0235922050056, 78.0859649420343, 87.6391619579919, None, 99.336557227029, None, None, 89.9942032350385, None, None, None, None, None, None, 93.8333032970479, None, 94.3648034200258, None, None, None, None, None, None]"
CC(C)(O)CCN,"[83.1712978780005, None, 100.084547954995, 87.2908944629794, 85.0437847339814, 88.9243003899932, None, None, None, None, None, None, 106.037725838018, 99.110653986993, None, 90.4428721700115, None, 99.2279981700178, None]"
C[C@@H]1COCC(=O)O1,"[None, None, None, None, None, None, None, None, 101.909971636024, None, None, None, 95.0745160990174, None, 83.6124367050282, None]"
CCC[C@H](CC)C(=O)O,"[89.3284161859716, 87.96483912899, None, None, 89.6748011539532, None, None, 110.784831422982, 99.8423294810005, None, None, 97.1823188300105, None, 98.2672818910178, None, None, 97.9817652959896, None, 100.225109970997, None, None, 112.544366658998]"
C[C@H](OCO)C(=O)O,"[None, None, 91.6627496659992, 100.973100698999, None, None, 110.501197354984, 103.693352214015, None, None, None, 92.7270049300231, None, 105.006101042018, None]"
Cc1ccc2c(c1)CC=C2,"[102.533715582018, None, None, None, None, None, None, None, None, None, None, 88.416018100028, None, None, 110.96367148803, 111.239775448046, 110.932296038037, 79.5769263260153, None, 114.104981542017, 114.106236560014]"
CC(C)CCN(C)N,"[88.276711102023, None, 85.7346721429848, 78.7454769009743, 62.049344938002, 62.9316225920217, 62.267090561023, None, None, None, 95.8582748400004, None, None, None, 97.2419321850027, None, 89.8260308229994, None, 88.8264089860263, None, None, 76.3684728090189, None]"
C=CCN(C)N,"[None, 90.3675710900232, 49.4815946860221, 63.8923388710217, 63.177606120007, 109.777679478028, None, 107.278938640023, 75.2722145860401, None, 91.0082577790108, None, None, 77.4904589010397, None]"
CCCCN(C)N,"[88.3670723979732, 86.7738270470008, 78.1154578649955, 61.9646312230019, 62.0110668890273, 61.3239445340143, 99.7067875370217, None, None, 97.1628660510239, None, 96.4732336600173, None, 89.1263582880181, None, 88.9801486910305, None, None, 76.7054451420241, None]"
CC(C)CN(C)N,"[87.2821093370016, None, 76.7437231909988, 62.6272807269697, 61.7795160679699, 61.0133275790138, None, None, None, 93.9142519580219, None, None, None, 90.1222150710007, None, 88.7956610450326, None, None, 76.2617962790028, None]"
CN(N)CCN(C)N,"[58.0859980939497, 57.611601290006, 60.0137057420051, 67.1409529639881, None, None, None, 89.9032144300185, None, None, 72.7515109330193, None, 86.8679533970128, None, None, None, None, None, None, None, None]"
NCCCCCC(=O)NN,"[89.8279133499946, 82.6278750840171, 91.0823038409665, 91.2554963250287, None, 93.0514270829888, None, 85.2972983699834, 82.6310126290092, 99.1746599050097, None, 92.0135271970053, None, 94.8448478049909, None, 94.7758218149868, None, 94.6854605190009, None, 93.8038103740153, None, 81.8472538879904, 82.2959228229991, None]"
O=C(O)[C@@H]1CC[C@@H]2O[C@@H]2C1,"[None, 111.887992244979, None, None, None, None, None, None, None, None, None, 112.836785853009, None, 97.8010427040178, None, 96.4274255029902, None, None, None, 98.4680847710102, None]"
N#CC1CC(O)C1,"[None, None, None, None, 97.4239097950069, None, None, 90.3399606940216, None, None, 93.9261746290274, None, None, None]"
N#CC1CC(=O)C1,"[None, None, None, None, None, None, None, 91.4575542230179, None, None, None, None]"
CCC(=N)OC,"[84.2506133580577, 99.8824900570418, None, None, 81.554834694051, 99.6157987320731, None, None, 90.8752258710613, None, 96.9846534950815, 98.0407511420904, None, None]"
CC(C)/C=N/N,"[None, None, None, None, 63.963247388021, None, None, None, None, None, None, None, None, 89.389284559032, None]"
CC/C(C)=N/N,"[None, 91.6257266349857, 93.8257731889956, None, 64.204210844019, 99.8868826200307, None, None, 82.5350037520375, None, 85.7861278810333, None, None, None, None]"
C=C[C@H](CCC)OO,"[None, None, None, 89.2675478130183, 89.3616741630303, None, 44.888856315025, 109.741283956013, None, 107.307176545023, None, 98.0263184350198, None, 97.1565909610398, None, 100.189341958016, None, None, None]"
COc1cc(N)ccn1,"[79.0837042519765, 104.905699602022, None, None, 108.369549282052, None, None, None, None, 97.2576199100344, None, None, 114.770768591013, 98.7931344330099, None, 114.045368187025, 106.197740633042]"
COc1ncccc1N,"[64.0623938100204, 104.817220832996, None, None, None, None, None, 108.772410060033, None, 97.3831217100386, None, None, 108.07524756101, 112.800390331029, 111.723584887037, 90.3556484190177, None]"
C=C1C(=C)c2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 110.343065087027, None, None, None, 111.653303879036, 110.865780084027, None, None]"
CC(C)(C)C(=O)OCCO,"[78.5126710619914, None, None, 90.2069287859295, None, 99.8241317200108, 95.1548372509929, 87.5400155359925, 97.3523737690092, 101.64516283805, None, None, None, None, None, None, None, None, 97.7213490610407, None, 94.856142966998, None, 105.457280013056]"
CC1(C)N(CO)C1(C)C,"[90.5420185920465, None, None, None, 91.6934976069929, None, None, None, None, None, None, None, None, None, None, 91.3722129990193, None, 103.931178125021, None, None, None, None, None, None]"
OCN1CC1,"[95.0199228160125, 80.6330239730063, None, None, None, 103.991418989012, 93.5101361620077, None, 105.041241546001, None, None, None]"
CCC[C@H](C)C(C)(C)CC,"[88.2955363719755, 85.3518916529882, None, None, None, 82.9504147099875, None, 80.6298864279607, 88.1273639599721, 100.161731562015, None, None, 96.1450464529898, None, 95.4027033060092, None, None, 97.9886678950078, None, None, None, None, None, None, None, None, 95.8017990300003, None, 98.9079685800054, None, None]"
CC[C@H](C)C(C)[C@H](C)CC,"[88.3589147810295, None, None, None, None, None, None, None, 88.3978203390026, 98.9970748580301, None, None, 95.9097305780489, None, None, 99.1012413520168, None, None, None, 98.2465740940344, None, None, None, 99.1464220000454, None, None, 95.895925380048, None, 99.0353529070404, None, None]"
CC[C@H](C)C[C@H](C)C(C)C,"[88.935595552036, None, None, None, None, None, None, 85.9837932159979, None, 99.133244311043, None, None, 96.7066670080343, None, None, 99.1702673420208, None, None, 95.1648773950389, None, None, 99.2217230800336, None, None, 93.423539920048, None, None, None, None, None, None]"
CCCC(C)(C)[C@H](C)CC,"[87.9328361699995, 86.3100978959945, 80.8269242539983, 82.6441903180116, None, None, None, None, 87.1434298479951, 100.109648315003, None, None, 95.7723061070035, None, 95.9887967120276, None, None, None, None, None, None, None, None, 98.0583213940103, None, None, 95.3707003470187, None, 99.1683848150256, None, None]"
CCCCOC(=O)C(C)=O,"[89.39179459499, 88.7617755589755, None, 95.2157056239819, None, None, 80.0387729499907, 86.7468441600332, None, 100.374457113012, None, None, 97.1277255470413, None, 98.0169058000079, None, 95.5846809159778, None, 93.4109897400084, None, None]"
C=CCn1c(C)ccc1C,"[None, 91.3822531430296, None, None, 109.893141134022, None, None, None, None, None, 109.591936814033, None, 105.450377414038, 81.2919084230371, None, 85.791775462019, None, None, 117.272019465047, None, None, None, None]"
CCCn1c(C)ccc1C,"[None, 80.7748410069871, None, None, 110.039978240007, None, None, None, None, None, 100.224482462034, None, None, 97.2896228690249, None, None, None, 85.6963940940101, None, None, 117.26448935703, None, None, None, None]"
CC(C)C(=O)N1CC1,"[None, None, 85.2201147630355, None, 83.5358806070075, None, None, None, None, None, None, 85.652468464014, None, None, None, 102.925281198029, None, None, None]"
NNC(=O)CC1CCCC1,"[81.0521999850359, 82.342985998023, None, 90.5526862450196, None, None, None, None, None, None, 84.6315113210235, None, 80.7422105390338, 92.769048033024, None, 93.4398551540425, None, None, None, None, None, None, None, None]"
N[C@@H]1N=CN=C2N=NC=C21,"[None, None, None, None, None, None, None, None, None, None, None, 101.967702464021, None, None, None, 117.523650574018]"
CCC[C@H](CC)C(C)(C)C,"[87.0530685520092, 82.9491596919906, None, None, 84.6220986860116, None, 80.3437423240411, None, None, 100.097098135035, None, None, 95.0763986260483, None, 92.5519299190371, None, None, 92.6197008910443, None, 98.0137682550515, None, None, 98.7146958080296, None, None, None, None, None, None, None, None]"
C=CCc1ccc[nH]1,"[None, 86.7211162909912, 96.2071698440113, None, None, None, None, None, 109.67163045701, None, 106.738025881997, 76.2084580139948, None, 117.545613388998, 117.427014188012, 117.86187792502, 93.5684944990031]"
CN1CCC[C@@H]1C#N,"[81.0973806329932, None, None, None, None, None, None, None, 91.9576788960036, None, None, 90.213831385019, None, 96.3665571300012, None, 97.3097031570099, None, None]"
Cc1ccc2nonc2c1,"[104.124450897033, None, None, None, None, None, None, None, None, None, None, 87.6962652770617, None, None, 111.163219350061, 113.47433499704, 113.715925962072]"
C#CCOc1ncccn1,"[None, None, 71.952691976003, 107.395655313978, None, None, None, None, None, None, None, 85.599130199006, None, 105.734011482035, 115.125938685008, None]"
C=C1CN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 110.831894598006, None, None, 111.79700344003, None, 76.8372220320125, None, 95.1899777550112, None, None, 85.9066096090145, None]"
C[C@H]1CC(C)(C)C[C@H]1C,"[None, None, None, 82.9372370209851, None, None, None, None, None, 98.6306096019922, None, None, None, 94.6647527220175, None, None, None, None, None, None, None, 94.6647527220175, None, None, 98.5967241160064, None, None]"
C=C(C)C1OCCO1,"[None, 101.710423773992, 93.5358640310141, None, None, None, None, None, 110.504962409011, None, 88.6601191010181, None, None, 79.7118407609957, None, None, None, None]"
Cc1c[nH]c2nccnc12,"[110.961161452036, None, None, None, None, None, None, None, None, None, None, 89.4633306210234, None, None, 117.186050732014, 96.7800855610273, 107.713802377031, 107.381850116048]"
COC[C@H](C)OC[C@H](C)O,"[84.8128614219937, 85.1881118040093, None, None, None, 88.0439052630044, None, None, None, 95.4485114630006, None, None, 92.8838821800194, None, None, 100.789240562, None, None, 96.1356338180136, None, None, 102.198625776008, None, None, 107.240033082014]"
CC[C@H](C)N(N)CC,"[90.0318537750148, None, None, None, 63.7116162790142, 63.9958778560099, 81.1099308129972, 100.243307732023, None, None, 97.3511187510124, None, None, 101.535348763042, None, None, 78.8220329990307, None, 90.1353927600387, None, 99.9565361190332, None, None]"
C1CN(C2CC2)CCN1,"[None, None, 90.9442518609941, None, None, None, None, None, None, None, 91.6909875710349, None, 92.5964830580316, None, 98.2446915670392, None, None, None, None, None, None, None, None, 95.4447464090457]"
O=C(c1ccco1)C(O)O,"[None, None, None, None, None, None, 81.9470278189169, 79.7388236479989, None, None, 119.336524074971, 118.351334944961, 117.297119824984, 70.1762139969581, None, None]"
CN(C)CCN(C)C=O,"[78.857173503049, None, 79.0554663469764, 73.162529328016, 95.3625427299679, 92.5318496309808, 96.9269226670132, None, 92.0951033670134, None, None, None, None, None, 89.7526122700421, None, 90.0833095130275, None, 92.1540892130071, None, None, 93.197636680012]"
CCC=C=O,"[78.7115914150064, None, None, None, 100.585300136997, None, None, 86.9859250890003, None, None]"
N#CC1=CCCCCC1,"[None, None, None, None, None, None, None, None, None, 106.921886019033, 80.9618386890144, None, 97.2582474190328, None, 97.3128407020376, None, 97.3624139130195, None, 85.5828149650116, None]"
Cc1cnc(N)c(O)c1,"[104.427537744017, None, None, None, 105.173018436025, None, 112.595822397011, None, None, 89.4037172660312, None, None, 107.393145278056, 85.5570870960408, None, 75.5941267030477, 112.834903326049]"
Cc1ccc(O)c(N)n1,"[100.678171468995, None, None, None, 112.27140024401, None, None, None, None, 90.0249511760322, None, None, None, 112.695596328009, None, 85.9147672260295, None]"
C1=CON2CCCNC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.688195037012, None, 90.8526355470114, None, 100.373202095016, None, 88.8019361350168, None, 70.6418256749953, 110.832522107004]"
C[C@@H]1CN1CCCN,"[None, None, None, 79.7632964989728, 84.4068630989843, 81.5485596039955, 86.5134108120162, None, 98.3262677370115, None, None, None, 104.682933907014, None, 93.4078521950163, None, 98.1857057210097, None, 90.2759547760049, None, 97.893286526999, None]"
CN(C)C=N,"[None, None, 97.7244866060149, None, None, None, None, None, None, None, 103.057058088017, 95.88274769101]"
CC(C)(N=O)C(N)=O,"[55.3826893219976, None, 32.4328026649771, None, 52.8211975839728, 104.180926706997, None, None, None, None, None, None, None, 116.272397628003, None]"
Cc1ccc(CCO)cn1,"[101.050284306018, None, None, None, None, None, 96.5177867990118, None, None, None, 90.9423693340702, None, None, 111.624438465038, 111.371552338034, None, None, 95.1002439680594, None, None, 104.992923353052]"
CC[C@]1(C)CC(=O)N1,"[89.5386317010116, None, None, None, None, None, None, None, 99.6628619070256, None, None, 97.6052598960128, None, 100.354376825028, None, None, 100.232012570015, None, 108.340056359019]"
C=C(C)C(=O)OCOC,"[None, 103.889135022021, 101.656458000022, None, 96.5184143080102, 94.952151844041, 88.3225192590144, 84.1715472240077, 110.438446455036, None, 88.719732456046, None, None, 96.0069944730173, None, 96.8409539340163, None, None]"
N#C[C@@H]1CNCCC1=N,"[None, None, None, None, None, None, None, None, None, None, 93.7354118930097, None, 97.1622385419899, 93.9017017780179, None, 90.6066520189903, None, 95.6831998290144]"
NNc1cc(N)cnn1,"[65.2050876990246, 87.7037953850071, None, None, 108.543996784003, None, None, None, None, 78.8088553100283, None, 73.4624786300078, 112.132720755003, None, None, 107.685564471995]"
CN(C)/C=C/N(C)C,"[61.0032874350392, None, 91.9250484280147, None, None, None, None, 89.5467893180267, None, None, None, None, None, 104.224852337029, None, None, None, None, None, None, None]"
CNCCCCN(C)C,"[84.5147946469971, 83.8458700529739, 82.1145727220289, 88.6143109440268, 81.2153523250521, 80.7183651970227, 78.7040613070432, None, 91.252986289035, None, None, 94.8705756740329, 90.5024855250393, None, 99.0610807760468, None, 96.4449957550172, None, 92.5337321580474, None, 91.3307974050169, None, None, None, None, None]"
CC(C)(C)C#C[C@]1(C)CO1,"[75.4215617280197, None, None, 120.938554552028, None, None, None, None, None, None, 101.667753161993, None, None, None, None, None, None, None, None, 99.642781619005, None, None, 102.491044970019, None]"
CCOC#CC(C)(C)O,"[91.51716757801, None, 114.782691261983, None, 108.767389988046, 74.0059014239912, None, 84.9396182400303, 101.765644566031, None, None, 96.7430625300494, None, None, None, None, None, None, None, 105.59470448403]"
C[C@]1(O)CCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 100.624205695024, None, None, 102.005353004033, 96.9438654100061, None, 94.7714292520335, None, 96.8930371810275, None, None, 99.3271445920171, None]"
Cc1ccoc1CO,"[110.184932819034, None, None, None, None, 106.98338190102, 79.1069220849892, None, 90.3393331850232, None, None, 118.119784124011, 117.469057291013, 79.7243909410354, None, 105.462927594006]"
Cc1cc(CO)co1,"[112.312188329014, None, None, 105.756601805978, 84.5292273539964, None, None, None, 87.3843933039931, None, None, 118.71340763801, 85.2998084060127, None, 103.889135021985, 117.832385001988]"
CCOC(=O)[C@@H]1C[C@@H]1C=O,"[90.5037405429648, 95.4660817149562, 101.012633765971, None, None, None, None, None, None, None, 101.588687028014, None, None, 96.2736857980217, None, None, 108.304915855001, None, None, 89.8793690880074]"
Cc1cc(CO)oc1C,"[109.719948649995, None, None, None, None, None, None, 112.114522994013, None, 89.7024115500261, None, None, 118.02126521101, None, None, None, 85.3223987300627, None, None]"
Cc1cc(C)c(CO)o1,"[111.919367694971, None, None, 109.975344813028, None, 106.947613888003, 78.446155107981, None, None, 86.3879090120121, None, None, 118.012480084997, 89.9345898800107, None, None, 79.5399032950374, None, 104.222342301035]"
CCOCCCCC=O,"[88.471866400994, 87.0938566369062, 87.0913466009839, 87.4785196540051, 90.656852739042, 83.5729036379853, 86.3326882199731, None, 101.062206977024, None, None, 94.7933920670138, None, 93.6111651110023, None, 100.421520288036, None, 98.0997369880128, None, 89.8599163090565, None, 89.6346405780189]"
O/C=C(/O)[C@H](O)[C@H](O)CO,"[108.791862838984, None, 113.068336674031, None, None, None, None, None, 97.3555113139656, 69.6836194320604, 108.48312841105, 69.0015171490704, None, None, None, 108.917992148022, 94.9508968260441, None, 102.84370502802]"
CC[C@H](O)CC(=O)N(C)C,"[90.715838585, None, None, None, 88.8816297779939, None, 96.2404278210343, 92.6266034900269, None, 102.568228577038, None, None, 98.4781249150205, None, None, 108.988273156023, 98.0156507820467, None, 91.3144821710224, None, None, None, None, None]"
CN[C@@H]1CCCC[C@@H]1O,"[83.4442642930247, None, None, None, None, None, None, None, None, 92.0988684210395, None, None, 95.2175881510129, None, 98.1788031220272, None, 98.0181608180047, None, 99.0591982490159, None, 98.9977023670285, None, None, 104.403064893007]"
C=C(C)/C=C/C(C)=O,"[None, None, 111.987766176012, None, 96.0214271800165, None, None, 110.887742899043, None, 91.0910889670157, None, None, None, None, 94.5147780710395, None, None]"
C=C(C)/C=C/C=O,"[None, 101.077894701984, 114.091176343981, None, 98.134249982997, None, 111.050895238988, None, 91.0860688949927, None, None, 108.269775351018, None, None]"
C=C/C=C(\C)C(C)=O,"[None, 113.69208061999, None, 103.087806029011, 93.2823503950121, None, None, 110.193090435942, None, 106.123067062016, None, 84.7268926890324, None, None, 96.2529780010383, None, None]"
O=C1NC(=O)[C@H](O)[C@H](O)N1,"[None, None, None, None, None, None, None, None, None, None, 121.65014975798, None, 106.938828761954, None, 103.653819146973, 110.368792955998]"
CCC1(O)CCC1,"[89.5016086699624, 85.4604507099638, 98.0225533809936, None, None, None, None, 98.1788031220272, None, None, 97.2469522570257, None, 101.015771310998, None, None, 97.8060627760052, None, None, None]"
CCCCC1(O)CCC1,"[89.1163181440077, 85.4761384349955, 87.9422488049757, 85.5093964119829, 97.8775988020029, None, None, None, None, None, None, None, 97.0059888010276, None, 95.1491896700072, None, 97.1528259070136, None, 100.934195141026, None, None, 97.8154754110171, None, None, None]"
C#C[C@](C)(O)C(=O)OCC,"[None, None, None, None, None, None, 101.367176351039, None, 91.0691261519998, 131.550359251024, 104.44448048701, None, None, 109.916986476033, 96.6520737250295, None, 101.616924933014, None, None]"
C=C(C(C)C)C(C)(C)C,"[None, 91.2837342300287, 74.7162416119813, None, 89.8919192680114, 73.8942048219879, None, None, 108.466185668022, None, 93.296783102047, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C=CCCC(C)=O,"[None, None, None, 71.3584409530052, 83.9914521409987, None, None, None, None, None, 85.4246826970184, None, 90.2916425010009, None, 95.0726335720221, None, None]"
CC12CCC(C)(CC1)C2,"[98.1072670959581, None, None, None, None, None, None, None, None, None, 99.8831175660046, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.470586519007, None]"
c1cccc2ccc=2cc1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 103.146164366006, 106.176405327024, None, None, None, None]"
C=CC[C@H](C)C(=O)OC,"[None, 100.126591058032, None, None, None, None, 100.725234643983, 92.0486677010236, 110.325494835, None, 105.727108883017, 85.2941608249913, None, None, 101.213436645999, None, None, 98.1681354690184, None, None]"
C=C[C@H](C)CC(=O)OC,"[None, None, None, None, 94.2656569980264, None, 100.709546919023, 93.9129969399894, 109.579386634029, None, 106.124949589011, None, 100.752217531022, None, None, 93.0558196460133, None, 98.2057860090304, None, None]"
COC(=O)[C@]1(C)CC1(C)C,"[91.8880253970368, 98.8006645410266, None, None, None, None, None, 92.5462823380157, None, None, 96.9557880810117, None, None, 97.3925343450148, None, None, 106.76124371501, None, None, None, None, None, None, None]"
C=C1CCC[C@@H]1O,"[None, None, None, None, None, None, None, 109.308930255034, None, 83.7297808880173, None, 96.6690164680223, None, 97.9296820490497, None, None, 104.495936225022]"
CC1=CCCC[C@@H]1O,"[103.069608268021, None, None, None, None, None, None, None, 88.4317058250241, None, None, 107.657326567031, 83.1217246670187, None, 96.5441421770166, None, 97.9823928050237, None, None, 103.170637217015]"
CCOC(OCC)C(=O)O,"[None, None, 75.5552211448606, None, None, None, 86.6426776659039, None, 110.414601112882, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCC[C@@H]1CCCO1,"[86.9871801069972, 81.6734338950013, 89.5241989939767, None, None, None, None, None, None, 98.6193144400207, None, 91.0892064400205, None, 97.1245880020136, None, 96.5102566909951, None, None, 97.0856824440048, None, 96.3483593690115, None, 91.881750307017, None]"
C[C@]12CCC[C@H](OO1)O2,"[None, None, None, None, None, None, None, None, None, None, 102.487279916029, None, None, 99.0378629430341, None, 97.4835231500348, None, 99.2047803370407, None, None]"
C1=C2CCCN2CC1,"[None, None, None, None, None, None, None, None, None, 115.845063999011, 85.8218958940143, None, None, None, None, None, 88.7824833559945, None, 81.5686398920162, None]"
C[C@@H]1CCC(C)(C)OC1=O,"[None, None, None, None, 85.144813682976, None, None, None, None, None, 100.704526847035, None, None, None, 96.2856084690273, None, 97.0837999170095, None, None, None, None, None, None, None]"
C=CCOC(=O)/C=C/C,"[None, 97.7527245109971, 79.8793856639651, 99.9170030519903, None, 106.397916004, None, 104.248697679004, 109.927026620007, None, 107.382477625011, 81.8183884740277, None, None, 108.129213335016, 85.3757369949993, None, None]"
NCc1ccncc1O,"[82.6743107500069, 100.981258316014, None, None, None, None, None, 118.294859134997, None, 102.882610586029, None, 85.0858278370179, None, 111.529684606027, 111.753077810034, 107.079390778027, 91.5002248350172]"
CC(C)=C(C)C1CC1,"[95.3179895910447, None, None, 94.6396523620452, 102.849980118005, None, None, None, 84.7570131210277, None, None, None, None, None, 84.9333431500462, None, None, 91.4111185570281, None, None, None, None]"
CCC(=O)OC(C)(C)C,"[86.7418240879746, 91.4744969659751, None, 100.634245838999, 94.0661091360308, 87.8751053419669, None, None, 100.454778265024, None, None, 91.9394811350139, None, 102.171015380042, None, None, None, None, None, None, None, None]"
Cc1cccc2c1OCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.626948501031, 114.007717647013, 91.3075795720398, None]"
CC[C@H](OC(C)=O)C(C)=O,"[90.1554730480237, None, None, 99.7281228430392, 96.1764219030176, None, None, 87.4333390060478, None, 100.365044478036, None, None, 97.9365846480323, None, None, 97.4967008390372, None, None, 94.9257964660362, None, None]"
C#CCOCOCC=C,"[None, 118.838281928981, 71.5278683829698, 89.6955089509722, 89.790262809947, 71.2103488289867, 96.6815666480263, None, 131.815795557996, 84.6365313930108, None, 96.2259951139994, None, 80.466734088016, None, 107.260740878997, 110.002327699996, None]"
CO[C@@H]1COC(=O)C1,"[86.3835164489518, None, None, None, None, None, None, None, 95.4152534860132, None, None, None, 95.6499418519914, None, 96.3709496929902, None]"
CCO[C@@H]1COC(=O)C1,"[87.6962652769904, 87.8343172569629, None, None, None, None, None, None, None, 101.586804501019, None, None, 93.6908587540152, None, None, 95.7836012690106, None, 96.0182896350245, None]"
CC1(C)NCCO1,"[85.4008373549716, None, None, None, None, None, None, None, None, None, None, None, None, 92.0687479890086, 92.7627729430041, None, 92.310338954005, None]"
C1=c2ccncc2=COO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 112.272027753008, 108.61992537299, 102.762756367011, None]"
CC(=O)C1CC=CC1,"[84.2769687359912, None, 78.7184940139711, None, None, None, None, None, 94.2518518000256, None, None, 83.3808858840064, None, None, None, None, None, None]"
C/C=C/N1CCOCC1,"[100.872071750005, None, 96.4926864390038, None, None, None, None, None, None, 84.4576913280343, None, None, 107.044250274045, 105.317345506053, 91.6696522650174, None, 98.3984312720434, None, None, None, None, None]"
C=C/C(C=O)=C/C,"[None, 110.479234540004, 90.4899353449997, None, None, None, 108.037597020998, None, 104.493426189029, None, None, 78.3068481100117, None, None]"
C=C=CCCC=O,"[None, None, None, 70.1542511820136, 84.4570638190002, None, None, None, None, 85.5043763399956, None, 89.1169456530062, None, None]"
C=C=C(CC)OC,"[None, None, 86.6125572339799, 79.9440190910159, None, 63.6582780139706, 87.2965420440365, None, 88.1198338520268, None, 105.508108241964, None, None, 97.2105567350105, None, None]"
C=C=CO[C@H](C)OCC,"[None, None, None, None, None, None, 86.4261870609868, 88.4423734779972, 86.1733009340189, None, None, None, 101.659595545014, None, None, 94.4626948240283, None, 101.264264875013, None, None]"
C=C=C(CCCC)OC,"[None, None, 86.7913972989564, 78.5145535889866, 92.9353379179252, 89.262527740924, None, None, None, None, 88.2792211380167, None, 102.467827137006, None, 97.092585043023, None, 100.737784824023, None, None, 97.1729061949986, None, None]"
CNC(=O)OOC(C)(C)C,"[97.1220779659842, None, None, 75.8357176680085, 39.2688857110175, None, None, None, None, 93.545276666026, None, None, 106.537223002112, 101.26551989301, None, None, None, None, None, None, None, None]"
CONc1ccnc(=O)[nH]1,"[55.0017913589962, 45.3833334069894, 88.4856715989948, None, None, None, None, None, None, None, 98.1976283919796, None, None, 75.6255021530042, 117.382461049018, 102.25447407701, 98.7824667800012]"
O=C1C[C@H](NO)NC(=O)N1,"[None, None, None, None, 68.2434862769867, None, None, None, None, None, 94.6754203750262, None, None, 83.4819148330367, 76.7286629750369, 110.664977204035, 121.806399499013]"
CN(C)C#CC=O,"[71.625759787008, None, 121.80137942699, None, 99.1319892929748, None, 92.7157097679446, None, None, None, None, None, None]"
CC(=O)C#CN(C)C,"[None, None, 98.3325428269957, None, 120.117145271033, 70.897849346991, None, 95.2527286550311, None, None, 92.6058956930435, None, None, None, None, None]"
COC(=O)C#CN(C)C,"[89.0912177839641, None, None, 105.415236909984, None, 120.907806610963, 71.2122313560176, None, 97.7552345470265, None, None, 92.898942396017, None, None, None, None, None]"
C[C@H](O)CN(C)N,"[None, None, None, 69.165924507012, 66.4375153749806, 64.9954996930187, 101.262382348018, None, None, None, 102.38374093104, 96.0421349770356, None, 92.662999012042, None, None, 78.8408582690189, None]"
C=CCCCNC(C)C,"[None, 99.1627372340399, 74.5010060249897, 80.1404294079837, 82.6899984750029, 81.1526014249965, 81.7142219800053, None, 109.618292192002, None, 105.746561662004, 83.9914521409987, None, 97.6316152740176, None, 88.7222424920039, None, 92.6968844980278, 89.6478182670213, None, None, None, None, None, None]"
COC(=O)C(=O)CC(C)=O,"[None, 94.171530647943, None, 81.2586504459427, None, 79.0548388379423, 75.2847647659727, 86.6740531159673, None, 98.3959212359784, None, None, 92.7345350380041, None, 95.309831973994, None, None]"
N#C[C@@H]1C=CC=NC1=O,"[None, None, None, None, None, None, None, None, None, None, 109.877453409025, 112.773407444026, 100.517529165008]"
C/C=N/CCC,"[None, None, 76.1544922400062, 77.0392799299839, 90.4303219899897, 90.5840616949939, None, None, 95.8971803979914, 85.0519423509964, None, 98.2974023229953, None, 100.159221526003, None, None]"
C=C(C)C(=O)CC(C)=O,"[None, 99.1037513879748, 93.8722088549853, None, 77.3003236740204, 77.6843591819782, 86.4701126909829, None, 109.888748570997, None, 89.6064026730188, None, None, 91.2052956050127, None, 94.4432420450061, None, None]"
C1=C[C@@H]2OC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, 108.254087626022, 110.928530984011, None, 95.0600833920182, None, None, 85.7616550300237, None]"
CC(=O)c1ccn[nH]1,"[88.7962885539954, None, 106.948868905964, None, None, None, None, None, 94.9483867900148, None, None, 118.936173333019, 116.114265360009, 112.563191929022]"
CC(=O)NC[C@H](N)C(=O)O,"[93.3212559530209, None, 104.521036585066, 100.922899979019, None, None, None, None, None, 97.3950443810085, None, None, 116.340168600045, 93.4925659100164, None, None, 102.869432897027, None, None]"
C/C=C(\C=O)[C@H](N)C(=O)O,"[103.463683919953, None, 97.0354817239889, None, None, None, None, None, 112.521776334984, 84.4783991250177, None, None, 104.882481769009, 88.6394113039991, None, 104.612025389979, None, None]"
CCOC(=O)/C(C)=N/O,"[90.0833095129919, 93.9738653129783, None, None, 97.5851796079564, 101.51589598402, None, 66.8297084999892, 101.549781470006, None, None, 95.9147506500362, None, 88.4574336939948, None, None, 80.2954241310204]"
CCN(N)CCO,"[83.3288026369239, 66.3358589169519, 65.1461018530308, 68.6645448159937, 82.2890202240165, 100.652443599988, 99.9063353990173, None, None, 91.7920165200295, None, 79.2907822220244, None, 95.9348309380212, None, 94.9364641190092, None, 102.022923256024]"
C[C@@H]1CC(C)(C)CC(=O)N1,"[None, None, None, 87.0185555569536, None, None, None, None, None, None, 101.129977949031, None, None, None, 98.84961024301, None, None, None, None, None, None, None, 93.5634744270157, None, 107.621558554014]"
CCCCC#CC(C)(C)O,"[89.544279282033, 89.648445775984, 77.9893285559929, 124.347183439983, None, 116.954499910993, 73.6934019420312, None, 84.0504379869924, 100.080155392006, None, None, 97.3191157920218, None, 98.6437872910303, None, 87.9974695970147, None, None, None, None, None, None, None, 105.424022035998]"
C=CC(=O)NC(=O)C=C,"[None, 98.61115682297, None, None, None, None, None, None, 109.275672278011, None, 109.271907224021, 114.476466870042, None, None, None]"
CC(NC=O)NC=O,"[78.6187200829733, None, None, None, None, None, None, 102.437079196013, None, None, None, None, None, None, None]"
COC(=O)C[C@@H]1CC1(C)C,"[92.7257499120263, 101.539741325995, None, 90.989432508987, None, None, None, 95.9411060279696, None, None, 98.1430351090105, None, None, 89.4526629680146, None, None, 107.436443399018, None, None, None, None, None, None, None]"
C=CC(=O)NC(N)=O,"[None, 100.392027365004, None, None, None, 107.296508892014, None, 109.591936814033, None, None, 116.979600271036, 115.979350925029, None]"
OCCN1CCCCCC1,"[98.1072670959938, 81.4149001869763, 81.5052614829978, None, None, None, None, None, None, None, 106.27492423999, 92.538752229999, None, 92.5199269600109, None, 89.3597916359994, None, 96.205287317016, None, 95.629234055008, None, None, None, None, None, None, None]"
COCC(=O)NN,"[84.7551305940324, None, 87.5174252119782, None, 83.8948157550286, 84.0159249920439, 96.2906285410146, None, None, None, None, 83.3231550560452, 87.8054518430358, None]"
CCCCNC(=O)NN,"[89.1069055090315, None, None, None, 98.4705948070038, None, 80.2841289690133, 75.7359437370464, 100.023679582042, None, None, 96.7349049129987, None, 97.5619617750507, None, 92.3398318770732, None, 102.23878635205, 88.0351201370266, 80.6650269320504, None]"
CCCN/N=C/C(C)C,"[89.9264322629956, None, 75.0921195029954, 62.0807203879942, None, None, 70.3927046018752, None, 99.4438612660078, None, None, 97.9083467429966, None, 91.2128257130294, None, 85.4271927330121, 99.9038253630236, 77.1221111180066, None, None, None, None, None, None]"
CC/C=N\NCCCC,"[70.7867802540217, None, None, 60.1900357710236, 72.7477458789932, 80.9085004240064, 88.1424241759697, 87.6843426060205, 98.2233562610217, None, None, 79.4727598320286, None, 102.575131176021, 84.2631635380261, 90.5771590960291, None, 98.1687629780168, None, 95.3405799150234, None, 100.134121166013, None, None]"
CCC/C=N/NCCC,"[89.9402374609964, 70.350033989983, None, None, 62.5576272280029, 75.2013060690051, 81.2172348520116, 90.0425214280235, 100.670641361049, None, None, 97.2833477790408, None, 80.862692267015, None, 99.5913258810279, 85.5777948930242, 91.5359928480339, None, 98.2923822510258, None, 99.3465973710394, None, None]"
CCN/N=C\C(C)C,"[None, 72.0951365190001, 59.6528880670243, None, 89.5800472950141, 69.8994825279791, None, 100.334296536936, None, None, 90.0205586130433, None, 83.6632649340425, 98.5044802930253, 80.8576721950277, None, None, None, None, None, None]"
C/C=N\NCCCC,"[None, None, 61.2266806390102, None, None, 87.8161194959732, 88.0244524840179, 82.9918303040256, None, None, 99.5304575080389, None, 90.5395085560172, None, 97.848105879006, None, 96.9024498160394, None, 99.9533985740411, None, None]"
CC12CC(CC1=O)C2,"[103.99455653404, None, None, None, None, None, None, None, None, 99.3014167230107, None, None, None, None, 106.56357838001, 95.7848562870074, None, None, None]"
CCCc1ccc(O)cn1,"[89.1853441340475, 77.5011265540128, 98.2528491840186, None, None, None, 112.532443988028, None, None, None, 99.7431830590368, None, None, 97.1754162310636, None, 86.8547757080104, None, 111.167611913014, 110.991281884067, 86.6439326840434, 104.295133345066]"
CC(C)(C)C1CC(=O)C1,"[85.5903450729925, None, None, 85.4453904940018, None, None, None, None, None, 99.5361050890246, None, None, None, None, None, None, None, None, 96.7920082320328, None, None, None, None]"
CC1COC(C)OC1,"[91.405470975971, None, None, None, 90.6668928829809, None, None, None, 100.558317250048, None, None, 97.7953951230321, None, None, 94.0259485600252, 102.929046252019, None, None, None, None]"
CC1(C)CCC(N)CC1,"[85.9706155269242, None, None, None, None, 87.3831382859962, None, None, None, 99.8580172059966, None, None, None, None, None, None, None, None, None, 89.219857128996, 99.5687355570136, None, None, None, None, None]"
O=C1CCC[C@@H]1CO,"[None, None, None, None, None, None, 97.528703797992, None, 89.9942032350028, None, 97.0241865620174, None, 99.2399208409877, None, None, 92.5625975720102, None, 105.058811797992]"
CCC1OCC(C)CO1,"[92.031724957995, 88.9393606059908, None, None, None, 91.367192927032, None, None, None, 100.231385061017, None, None, 99.2920040880702, None, 94.4005714330425, None, None, 97.7778248710408, 101.443732449024, None, None, None, None]"
COC(=O)N(C)N,"[89.9590627310202, 97.9171318690101, None, 82.3335733630111, 66.0647750289943, None, 97.7200940430082, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)OC(C)(C)C1,"[None, None, None, None, None, None, 85.0808077649949, None, None, None, 100.888386984035, None, None, None, 90.7465865260294, None, None, None, None, None, None, None, 98.0319660160055, None]"
CC(=O)CC(=O)C(C)=O,"[86.7192337639603, None, 75.6851155079963, None, None, 75.3086101079482, 82.5456714050106, None, 95.1761725570104, None, None, 90.8243976420113, None, 93.6312453989873, None, None]"
CCCN(CC)CCC,"[89.0234468120282, 80.1385468809885, 77.2080798510036, 76.9369959629746, 82.0355065880502, None, None, None, 100.736529806026, None, None, 96.9231576130228, None, 91.2561238340271, None, 91.7455808540397, None, 99.3014167230107, None, None, None, None, None, None, None, None, None]"
CCC#CCOCC,"[80.0619907829678, None, None, 118.840164456011, 72.4979972969817, None, None, 101.823375393993, None, None, 87.2896394450183, None, 82.660505552006, None, 94.9697220959966, None, 101.310073032004, None, None]"
CCN[C@H](CC)CO,"[82.5663792020297, 82.8713485759731, None, None, 89.5813023130109, None, 97.2701700900027, 100.547649597003, None, None, 90.3129778070184, None, 93.6870937000247, None, 97.5236837260047, None, 98.621196967016, None, None, 91.5529355910268, None, 103.877839860013]"
CC/C(C#N)=N\O,"[77.1503490230066, None, None, None, None, 65.9562159720187, 101.06785455801, None, None, 83.2076934000156, None, 82.1070426140123]"
COCC(COC)OC,"[None, None, 83.0250882809773, None, None, None, 86.0766645479061, 84.5781730559798, None, None, None, None, None, 92.9246702650234, None, None, None, None, None, 95.1529547239977, None, None]"
COCC(C)(CO)COC,"[None, None, 84.8404718180666, 89.1815790800927, 87.2174759100935, 97.7753148351185, None, None, None, None, None, None, None, None, 101.685950923126, None, None, 92.6473112870816, None, 103.182559888128, None, None, None, None, None]"
COCC[C@H](COC)OC,"[87.9516614400233, 85.7403197240063, 86.3772413590033, None, None, 84.4545537830066, 85.6926290400197, None, 85.4435079670066, 95.6901024280326, None, None, 93.6343829440151, None, 98.4605546630292, None, None, 94.2794621960272, None, 95.1228342920024, None, None, 96.6219532930342, None, None]"
COCC(C)(C)COC,"[None, 86.4707401999813, 84.3528973249779, 88.9952089069568, None, None, None, None, 95.3204996270027, None, None, 93.9449998990156, None, 101.161353399023, None, None, None, None, None, None, None, None, None, None]"
C1=C[C@@H]2CCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 114.050388259012, None, None, 96.0747654450246, None, 95.6229589650238, None, None, None, None, None, None]"
N[C@@H]1CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, 98.6858303940312, None, None, 97.3793566560124, None, 100.56521984903, None, None, None, None, 101.272422492028, None, None, None, None]"
CC1=CC=CC=C(C)N1C,"[None, None, None, None, None, None, None, None, 54.6095982340233, None, 78.0232140420144, None, None, 105.222591647007, 106.000075298006, None, None, None, None, None, 89.5806748040125, None, None]"
COCCCN(C)C,"[85.1931318759253, 86.2002838210221, 85.6097978519791, 81.2115872710259, 79.4476594720207, 80.3029542390014, None, 95.1058915490095, None, None, 94.3999439240084, None, 97.6830710120303, None, 91.1689000830333, None, 91.681574936023, None, None, None, None, None]"
CC(C)[C@H](C)C#N,"[89.0410170640195, None, None, None, None, None, None, None, None, 96.2423103479582, None, None, None, None, None, None, None]"
CCCC[C@H](C)C#N,"[88.7517354149652, 87.9278160979765, 90.4152617740098, None, None, None, None, 100.247700295011, None, None, 96.4211504130061, None, 97.5010934020261, None, 98.7084207180098, None, None, 102.098851845011, None, None]"
CCC(C)(C)C#N,"[91.2686740139954, 77.685614199975, 79.9044860240087, None, None, None, 100.303548595942, None, None, 98.3689383490108, None, None, None, None, None, None, None]"
CCCC(C)(C)C#N,"[89.2982957539763, 89.4332101889924, 77.8236661800188, 79.5367657500097, None, None, None, 100.326138920027, None, None, 97.0775248270254, None, 98.4523970460141, None, None, None, None, None, None, None]"
C1=NOC1,"[None, None, None, None, None, 90.8745983619916, None]"
COC(=O)[C@H](C=O)C(C)C,"[92.9522806610251, 98.9694644619928, None, None, None, None, None, 87.8650651980279, None, 98.4756148790268, None, None, None, 89.118200671003, 94.5944717140166, None, None, None, None, None, None]"
CC(=O)O[C@@H]1C=CCC1,"[94.3836286900139, None, 101.133743003022, None, None, None, None, None, None, 97.2331470590248, None, None, None, 113.714670944004, 112.384979373008, 84.4570638190359, None, 96.6119131490238, None]"
C=C1C=C/C1=C\N(C)C,"[None, None, None, None, None, 95.6480593250318, 64.6146017299816, None, None, 110.009857808012, None, 114.175890059017, 111.732997522013, None, None, None, None, None, None, None]"
O=C1N[C@H](O)[C@H](O)N1CO,"[None, None, None, None, None, None, None, 102.561953487018, 97.4609328259848, None, 111.492034066015, None, 111.07034801801, None, 111.323234145014, 95.9423610460378, None, 106.196485615045]"
CCCC[C@](O)(CC)CO,"[89.4156399369654, 85.7422022509658, 86.7750820649976, None, None, None, 88.3055765159858, None, 96.5384945959952, 99.8278967740013, None, None, 96.9168825230029, None, 95.4416088639823, None, 95.6091537669873, None, 104.125078405996, 96.4035801610148, None, 98.4454944469959, None, None, 92.7495952540017, None, 102.408213782014]"
CCC[C@](C)(O)CO,"[87.5036200139061, 87.094484145976, None, None, None, None, 97.1245880019779, 99.7224752619821, None, None, 95.3060669200035, None, 96.8265212270171, None, 99.5605779399985, None, None, 104.249952697001, 93.2886254849963, None, 103.00309231401]"
C#Cc1cc(C#C)n(C)n1,"[None, None, None, None, 145.612208432013, None, None, 92.1948772980111, None, None, 128.705233445038, None, 125.915328431019, 93.1737913380365, None, None]"
CCC(C)(C)C(C)=O,"[88.5490500080132, 74.3692291349657, 76.5868459409669, None, 79.3572981759634, 82.9259418590136, None, 100.097725643998, None, None, 95.8695700020076, None, None, None, None, None, None, None, 94.4664598780188, None, None]"
N#C/C=C/C=O,"[None, None, None, 95.3092044649956, None, 107.295881383016, 112.164723714029, None]"
Nc1cc(O)ccc1O,"[106.492042354012, None, None, 112.176018876001, None, None, None, 112.551269258016, None, 83.0351284250233, None, 112.989270539981, 82.2846276610276, 112.388116918, 111.231617830995, 73.2717158940257]"
CCOC(CNC)OCC,"[None, None, 88.2591408499247, 79.5675136910034, None, 86.0603493140543, None, None, None, None, None, None, None, None, 94.1759232110389, 88.52206712101, None, 96.5353570510388, 90.5595888440378, None, None, None, None, None, None, None]"
CCCO[C@H](C)OCC,"[90.2853674110168, 84.9302056049828, 83.8665778499929, None, None, None, 83.7730790089793, 86.8372054560191, 99.942103412034, None, None, 98.2057860090304, None, 93.0934701860253, None, None, 102.240668879009, None, None, 93.2221095310215, None, 101.322623212008, None, None]"
C=CCOC(C)OCC=C,"[None, None, None, 89.0981203829824, 89.7557498149628, None, None, None, None, None, None, None, None, None, 95.289751686009, 101.358391225025, None, None, None, None, None, None, None]"
C=CC(C=C)(C=C)C=C,"[None, 70.0456921250023, None, None, None, None, None, None, 109.478357684999, None, 106.939456271024, None, None, None, None, None, None, None, None, None]"
CC(C)(C)N1CCCC1=O,"[82.2658023910395, None, None, 91.4437490249814, None, None, None, None, None, None, 101.128095422036, None, None, None, None, None, None, None, None, None, None, None, None, 93.7906326850129, None]"
C=C(CC)[C@H](C)C(C)=O,"[None, 97.4257923220022, 76.9068755309793, None, None, None, 85.3669518690215, None, 111.306918911019, None, 85.9473976940185, None, 99.8774699850188, None, None, None, 100.021797055011, None, None, 94.6911081000223, None, None]"
C=C(CC)CC(=O)CC,"[None, 97.5211736899754, 77.3178939260117, 91.5460329919728, 71.9564570299935, None, 83.9531740919526, 84.2587709749658, 110.509982480998, None, 85.2546277579841, None, 99.2323907330067, None, None, 86.0390140080012, None, 89.0830601669847, None, 100.365044478001, None, None]"
CCC1CCN(C)CC1,"[89.0535672440235, None, None, None, None, 81.699161763972, None, None, None, 99.3729527490085, None, None, 97.0618371020293, None, 95.8607848760298, None, None, None, None, 91.6276091620166, None, None, None, None, None, None]"
CC(=O)C1CCN(C)CC1,"[83.7253883250284, None, None, None, None, None, 81.6037803960345, None, None, None, 95.0989889500269, None, None, 86.270564829023, None, None, None, None, 91.9175183200337, None, None, None, None, None, None]"
CN1CCC(CO)CC1,"[83.9130135160184, None, None, None, None, 95.3964282159894, None, None, None, 91.6451794140079, None, None, None, None, None, None, 95.7672860350161, 93.7517271270042, None, 102.325382594009, None, None, None, None]"
CN1CCC(C#N)CC1,"[83.8458700530095, None, None, None, None, None, None, None, None, 89.2405649260151, None, None, None, None, None, None, 86.2360518340031, None, None, None, None]"
COc1ncc(C)c(N)n1,"[82.1403005909996, 107.204265068997, None, None, None, 107.238150555054, None, 110.996301956019, None, None, 97.5142710910285, None, None, 105.892143750029, 90.1422953590213, None, None, 102.152817619017, None]"
CC1CCN(C#N)CC1,"[89.2437024710072, None, None, None, None, None, None, None, None, 100.925410015013, None, None, 95.8871402539989, None, None, None, None, None, None, None, None]"
Cc1cccc([C@@H]2CO2)c1,"[102.782836655031, None, None, None, None, None, None, None, None, None, None, 89.8479936380153, None, None, 111.265503317017, None, 111.61753586602, None, 102.814839614022, None, 111.275543461027]"
CO/C(C)=N/O,"[65.1705747040047, 101.754976912987, 107.717567431021, None, 64.0404309950045, 98.3444654980369, None, None, 92.8681944550233, None, None, None]"
Cc1cc(NN)nc(N)n1,"[99.7124351179718, None, None, None, None, None, None, None, None, None, 92.6341335980079, None, None, None, 74.8950816769935, 80.2947966219864, None, None, None]"
CCCOCCOC(C)=O,"[90.2627770869668, 85.6562335178975, 86.7192337640316, 86.653972828018, 85.2822381540214, 94.1865908639763, 100.425285341991, 95.5953485689865, None, 99.8937852190133, None, None, 98.0118857280206, None, 93.7548646719962, None, 95.0575733560602, None, 99.4570389550459, None, 97.2733076350304, None, None]"
OC[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CO,"[91.7047927690357, None, None, None, None, None, None, None, 91.7380507460231, None, None, 103.571615468037, 87.3511353270414, None, None, None, None, None, 87.3655680340049, None, 103.401560529039]"
CN1CN(C)N(C)CN1C,"[58.2711132489817, None, None, None, None, None, None, None, None, None, 87.7640362489976, None, None, 91.5454054830101, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(C)(C)N,"[84.2556334299737, 87.7019128579761, 79.3447479959595, 82.1898738019102, None, 88.2660434490143, 95.4503939899958, None, None, 94.6440449249985, None, None, None, None, None, None, None, 101.291875270943, None]"
C=C(C)COC(=O)CC,"[None, 100.525686782023, 96.0753929539873, 82.437112348035, 100.912859834973, None, 93.372711690998, 86.7524917409833, 110.804911711002, None, 89.0604698430061, None, None, 83.6312619750163, None, 91.8861428700059, None, 100.579025047031, None, None]"
Cc1c[nH]c(=O)cn1,"[104.859263935961, None, None, None, None, None, None, None, 89.5674971150457, None, None, 111.417360495026, 92.176052028023, 106.028313203006]"
C[C@@H]1CNCC(=O)N1,"[None, None, None, None, None, None, None, None, 100.99945607704, None, None, None, None, None, 94.4005714330425, 80.8444945060253, None, 106.772538877017]"
CN1CCOCC1=O,"[95.7032801169637, None, None, None, None, None, None, None, 92.906472503998, None, None, 91.4864196370163, None, 96.6225808019969, None, 86.4174019349019, None]"
C[C@H]1CCC[C@@H](C)N1C=O,"[None, None, None, None, None, None, None, 92.7759506319709, None, None, 99.0510406320008, None, None, None, 97.320370809983, None, 96.9401003560156, None, 97.3260183910044, None, None, 99.0485305960072, None, None, 92.4157604659885]"
O=C(CO)OC[C@H](O)CO,"[None, 94.0742667529746, 91.6922425890674, 103.087806029046, None, None, None, None, 98.7027731370597, 81.9351051480183, None, 108.085915214054, 98.1744105590383, None, None, 110.215680760028, 93.5044885810577, None, 106.428663945029]"
N#Cc1ccc(C#N)nc1,"[None, None, None, None, None, None, None, None, None, None, 113.39338633603, 114.440698857026, 108.597962558046]"
CO[C@@H]1COCCO1,"[88.4913191799806, None, None, None, None, None, None, None, 95.8432146240028, None, None, None, 95.4591791160093, None, 96.1174360570238, None, 95.8840027090068, None]"
COc1ccnnc1,"[76.2762289860377, 103.063960687035, None, None, None, None, None, None, 97.3015455400305, None, None, 110.794244058029, 108.215809577047, 107.694349598044]"
C=C[C@H](C)OO,"[None, None, None, None, 45.3720382449822, 109.793994712022, None, 107.485389101001, None, 102.017275675038, None, None, None]"
COc1ccc(C)c(O)c1,"[66.8090007030058, 101.900559000905, None, None, None, 104.58567001201, None, 113.454254708984, None, None, 96.5786551720008, None, None, 114.134474465014, 110.690705073005, 89.4940785620171, None, None, 85.1843467500188, 114.013365227999]"
C#CC1(O)CCN(C)CC1,"[None, 118.065818349969, 84.9164004069819, None, None, None, 83.714720671984, None, None, None, 131.335123663997, 105.157958219992, None, None, None, None, 93.5088811440109, None, None, None, None, None, None]"
CCC1(O)CCN(C)CC1,"[89.622717907049, 84.0115324289836, 97.2902503780233, None, None, None, 82.3731064300183, None, None, None, 98.9318139220165, None, None, 97.0411293050459, None, 103.867799716039, None, None, None, None, 91.7192254760349, None, None, None, None, None, None]"
COc1ccc(O)c(N)c1,"[62.764077688981, 101.229751879993, None, None, None, 112.610882612973, None, 106.290611964986, None, None, 96.2485854380137, None, None, 114.034073024982, 111.192712272986, 72.8161443599988, 82.2620373370133, None, 113.714043435006]"
CN1CCC(O)(C#N)CC1,"[82.5444163870138, None, None, None, 86.8591682709993, None, None, None, None, None, 92.3931701420099, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1NCCN[C@@H]1O,"[None, 111.711034706962, None, None, None, None, None, None, None, None, 113.299259986018, None, 100.77731789103, 94.4859126570053, None, 93.0200516329966, None, 102.125207223051, None, None]"
Nc1ncncc1C(=O)O,"[116.658315663027, None, None, None, None, None, 114.593183544033, None, 111.969568415023, None, 108.281070513025, None, 106.348970302017, 106.183307926042, 114.272526445022]"
CCCCCC#CCO,"[89.3497514920248, 87.9058532829963, 89.9985957980274, None, 124.926374247019, None, 119.601960382014, 82.1685384959997, 100.18996946705, None, None, 97.1628660510239, None, 97.5945922430397, None, 97.6215751300429, None, 87.9993521240456, None, 82.2476046300141, None, 103.813206433034]"
CCC[C@H](O)C[C@H](C)O,"[88.0815558029807, 88.9550483309869, None, None, None, None, None, None, 100.001089258028, None, None, 95.7195953510295, None, 99.042255506023, None, None, 104.195986923031, 98.773054145025, None, None, 100.258995457019, None, None, 103.841444338034]"
C[C@]1(OO)CC(=O)OO1,"[None, None, 47.614127901993, None, None, None, None, None, None, 102.320990030985, None, None, None, 98.7134407899614, None]"
CCOCC(=O)CC(C)=O,"[88.5616001879815, 89.1282408150133, 79.6704251670289, 81.6081729590234, None, 78.2886503490219, 77.4390031630269, 85.8802542310453, None, 100.575259993005, None, None, 94.4250442840163, None, 83.3557855240698, None, 91.4958322720639, None, 94.836062679013, None, None]"
CCCCC(=O)[C@H](C)CC,"[89.5273365390045, 87.8041968249676, 83.0457960779964, 83.6281244299886, None, None, None, None, 89.5988725649665, 99.0240577449976, None, None, 97.3122131930036, None, 97.8286531000195, None, 89.8009304630271, None, None, 100.236405133004, None, None, 96.6602313420089, None, 100.130356112022, None, None]"
CC(C)C(CO)(CO)CO,"[87.176060315984, None, 82.9209217869906, 86.0565842599925, 97.827398081987, None, None, None, None, None, None, None, 95.710810225016, None, None, None, 92.5625975720102, None, 106.344577738992, None, None, None, None, None, None]"
COC1=C[C@@H]2C=CC(=O)[C@H]12,"[60.6958080249951, 105.855120719015, None, None, None, None, None, None, None, None, None, 96.4594284620165, None, None, 114.175890059017, None, 110.57587092601, 113.744791375999, None]"
C[C@@H]1C(=O)OO[C@]1(C)OO,"[None, None, None, None, None, None, None, None, 47.8356385790044, None, 101.656458000022, None, None, None, 102.064338849991, None, None, None]"
N#CCC1(CC#N)CC1,"[None, None, 90.8463604570272, None, None, None, None, None, None, 91.276204122012, None, None, None, 107.900800059022, None, None, None]"
Nc1ncc(C=O)c(N)n1,"[115.831886310009, None, None, None, 110.887115390009, None, None, 116.792602589009, None, None, 110.540730422027, None, 105.123445225007, 92.9717334400116, 110.458526743021, None]"
Cc1ncc(O)c(N)n1,"[None, None, None, None, 111.872932028981, None, 106.96706666699, None, None, 92.1271063260039, None, None, 103.249075841996, 76.562373089993, 90.4460097150036, None]"
C=CCN1CCC(=O)CC1,"[None, 91.978386692987, 69.2424806050327, None, None, None, None, None, None, None, 109.697985835051, None, 107.35298470205, 78.8860389170475, None, 91.4431215160186, None, 90.2615220690413, None, None, None, None, None]"
OCN1CCCC1,"[None, 79.6892504369814, None, None, None, None, None, 103.508237059019, 92.7696755420224, None, 90.2809748479922, None, 95.8883952719957, None, None, None, None, None]"
c1ccc(C2CC2)nc1,"[None, None, None, 109.544873639009, None, None, None, None, None, None, 112.710029035044, 110.233251012019, 111.926270294025, None, None, None, None, None, 105.589056903045]"
CCCC(=O)CCC(C)C,"[89.268175321981, 82.6636430969981, 83.4361066760097, None, 83.2528740480086, 82.6479553720021, 85.7051792200236, None, None, 100.07074275703, None, None, 97.4075945610124, None, 89.7457096710238, None, 88.6557265380292, None, 97.4515201910086, None, 95.0632209370102, None, None, None, None, None, None]"
CCCCNCC(C)C,"[89.0981203829824, 87.4916973429718, 80.5213273709851, 81.891807026985, 82.8795061929882, 79.0284834600089, 87.9980971059774, None, 100.128473585027, None, None, 96.9582981170054, None, 97.4006919619942, None, 90.1353927600031, None, 92.4000727409925, 90.5225658130243, None, 96.0427624859983, None, None, None, None, None, None]"
C#CC[C@H](O)CCCCC,"[None, 126.841531714999, None, None, None, 89.2531151059834, 87.9384837509852, 87.4760096179758, 89.2286422549738, 131.661428344029, 90.304820190039, None, None, 105.211296485035, 98.7768191990154, None, 97.2143217890367, None, 97.2595024370296, None, 96.4481333000093, None, 100.05066246901, None, None]"
CCc1ccncc1C,"[79.1037845399971, 100.687584104007, None, None, None, None, None, 103.409090636984, None, 99.6766671050264, None, None, 86.9740024180305, None, 111.805788566008, 106.149422440021, 105.664985492031, 89.8981943580312, None, None]"
N=C=C=C=N,"[None, None, None, None, 75.9555718870091, None]"
CC(C)(O)C=O,"[66.3490366060256, None, 85.3437340360088, 80.5483102579883, None, None, None, None, None, None, None, 106.453136796003, 89.7475921980191]"
Cc1cc(C)c(C)c(C)n1,"[99.3371847360275, None, None, None, None, 102.986777080016, None, None, None, None, 90.8030623360295, None, None, 111.588670452021, None, None, None, None, None, None, None, None, None]"
CCCC/C=C(\C)CC,"[89.1859716429746, 87.8286696759771, 72.378770587033, 98.6795553039757, None, 97.3260183910401, 95.7566183820074, 75.5922441760525, 99.6521942540525, None, None, 97.0223040350221, None, 97.2381671310478, None, 82.3756164660476, None, 106.267394132044, 86.7342939800293, None, None, 85.1454411920457, None, 99.7318878970297, None, None]"
CC1CC(N)C1,"[90.3405882030022, None, None, 88.7642855950048, None, None, None, None, None, 96.7568677279967, None, None, 90.8488704929852, 97.887011436997, None, None, None]"
OCCNC[C@H](O)CO,"[96.3753422560147, 81.0641226560058, 84.1771948049934, 85.0142918109845, None, None, None, 97.0925850429874, 104.841693684005, 92.6975120070262, None, None, None, 92.665509048, 88.5126544860337, None, None, 106.522790295006, 93.6450505970238, None, 103.985771408026]"
N#CC1=CC=CC1,"[None, None, None, None, None, None, None, 115.549507260044, 115.048755078024, 115.139743883044, 82.2174841980188, None]"
Cc1ccc(C(=O)NN)o1,"[112.84870852405, None, None, None, 111.780060697002, None, 83.2716993180324, None, None, None, 86.3822614310263, None, None, 118.566570532024, 119.384842268027, 80.6894997830599, 82.7853798430475, None]"
Cc1cocc1C,"[None, None, None, None, None, None, None, 90.144805395015, None, None, 117.606481762023, None, None, None, None]"
CN1C(=O)CCC[C@@H]1CO,"[91.4537891689917, None, None, None, None, None, None, None, 96.3006686849892, None, 92.7357900560009, None, None, None, None, 97.7966501409933, None, 97.0963500970135, None, None, 93.5459041750244, None, 104.542371891012]"
CN1CCC(CCN)CC1,"[82.3015704040562, None, None, None, None, 81.2755931890426, 86.2366793430372, None, None, None, 91.5290902490513, None, None, None, None, None, None, 96.1180635660579, 97.4916807670142, None, 89.9967132710678, None, 98.3708208760774, None, None, None, None, None]"
C=CCOC(=O)[C@H](C)N,"[None, 98.8113321940353, None, 100.848853916992, None, None, None, None, 110.324867326037, None, 107.772160714026, 82.7408267040173, None, None, 101.108642643049, None, None, 101.602492226015, None]"
CC(C)(C)C(=O)C1CC1,"[77.0763029610152, None, None, 79.7589039359839, None, 93.4605629509902, None, None, None, 99.7557332390051, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CC[C@H](CO)CC1=O,"[98.0438886869754, None, None, None, None, 95.4817694399879, None, None, None, None, 92.6008756210205, None, None, 89.5813023130109, None, 98.1850782120113, None, None, 93.4737406400283, None, 104.301408435014, 92.984911129014, None]"
CC/C=C/CCCO,"[75.3751260620299, 99.3252620649862, None, 98.5233055630135, 74.3930744770125, 86.004501013017, 94.5442709940007, 100.398929964022, None, None, 83.4204189510136, None, 106.495807408038, 106.453136796039, 82.1892462930188, None, 96.6577213060152, None, 92.8970598690218, None, 103.708412430013]"
N#CCNC(=O)CC#N,"[None, None, 90.1146849630197, 101.425534687998, None, 81.7455974299617, None, None, 84.2255129980141, None, None, 91.526580213022, None]"
CC(=O)/C=C/C(C)(C)C,"[None, None, 95.4968296560212, None, 96.4669585699974, 68.8590726060376, None, None, 94.7231110590485, None, None, None, 104.964057939018, 101.305680469016, None, None, None, None, None, None, None, None]"
Cn1ccc(CN)c1,"[81.0057643190105, None, None, None, 100.086430481991, 75.9549443779571, None, None, 92.4050928130154, None, None, None, 117.243781560011, 81.8052107850253, None, 98.8320399910187, None, None]"
Cc1ccoc1CN(C)C,"[110.91096073202, None, None, None, None, 102.167250326052, 64.3993661430257, None, None, None, 90.0218136310401, None, None, 117.902038501061, 117.432034260035, 82.1246128660393, None, 91.674044828042, None, None, None, None, None]"
Cc1occc1CN(C)C,"[111.928780329983, None, None, None, None, 100.590320209003, 69.2305579339914, None, None, None, 86.1532206459982, None, None, 117.683665369006, 118.090918710013, 84.7883885710198, None, 91.5924686579983, None, None, None, None, None]"
Nc1ccnnc1C(=O)O,"[120.654920483924, None, None, None, None, None, 109.734381356994, None, None, None, None, None, 112.840550907035, 109.02404116904, 116.335148528022]"
NC(=O)c1nnccc1N,"[None, None, 105.262124714014, None, None, None, None, None, 116.545364043027, None, 116.987757888016, None, 108.508228771022, 112.419492368028, 103.56847792301, None]"
N#Cc1nnccc1N,"[None, None, None, None, None, None, None, 114.235503414009, None, 108.702129051997, 112.728854304996, 103.926158052998, None]"
CNc1ccccc1CN,"[74.3196559239838, 101.22159426305, None, None, None, None, None, None, 75.378263607022, None, 87.2181034190562, None, None, 88.5358723190464, 110.365027902043, 110.709530343065, 111.978981050034, 110.430916347019, 80.7240127780441, None, 97.343588643067, None]"
COCN(COC)COC,"[84.8649446690405, 80.7911562409816, 82.5858319810162, None, None, None, None, None, None, 94.4645773509879, None, None, 91.5949786940276, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)C(=O)c1ccco1,"[None, None, None, None, 107.833029087015, None, None, None, None, None, 100.878346839989, None, None, None, 107.252583262018, 119.462653384009, 118.869657379008, 117.916471207989]"
COC(=O)[C@@H]1C=NC(=O)N1,"[None, 101.382864075999, None, None, None, None, None, None, None, None, 99.1639922519653, None, None, None, 108.627455480971, 109.989777520027]"
CCOC(=O)[C@@H]1C[C@@H]1C,"[90.0745243870141, 92.351127039009, 98.4592996450324, None, None, None, None, None, None, 101.321995703046, None, None, 96.075392954023, None, None, 105.754719279019, None, None, 97.4301848850267, None, None]"
CCOCCC(=N)OCC,"[87.9554264940138, 86.6050271259989, 86.0132861389948, 81.3759946290388, 101.294385307008, None, 104.025931984032, 84.2524958850173, 89.7419446169977, 101.369058878034, None, None, 93.9456274080496, None, 93.525196378041, None, 92.9993438360489, None, 97.9303095580482, 95.9844041489317, None, 101.217201700061, None, None]"
CCOC(=N)CCO,"[89.7419446170333, 81.6859840750053, 103.855249535999, None, 100.460425846009, 81.2781032250363, 95.0349830320102, 101.216574191027, None, None, 95.9913067480212, None, 96.2843534510304, 92.9347104090337, None, 93.3639265650202, None, 103.052038016029]"
C/C(N)=N\c1cnccn1,"[93.6651308849731, 106.491414845014, None, 97.9723526610134, None, None, None, None, None, None, 95.8733350559981, None, None, None, None, 107.018522405003, 107.843696740024, 105.735894009031]"
O=NN1CCCCCCC1,"[None, 50.2471556659798, None, None, None, None, None, None, None, None, 88.2898887910254, None, 96.757495237013, None, 95.2445710380161, None, 95.3926631619989, None, None, None, None, None, None, None]"
CCCC[C@H](C)C(N)=O,"[87.8901655579646, 87.997469596979, 88.3777400510177, None, None, None, 101.000711095036, None, 100.120315968012, None, None, 95.4748668410054, None, 97.7520970019987, None, 97.8066902850036, None, None, 100.801790742004, None, None, 112.527423916005, None]"
CCCCCC(C)(C)C#N,"[88.9625784390392, 87.7395633979881, 87.8550250539463, 89.5982450560038, 77.7703279150108, 79.5317456780224, None, None, None, 100.203147156017, None, None, 96.805813429998, None, 97.3693165120377, None, 96.4857838400213, None, 98.3614082410298, None, None, None, None, None, None, None]"
CCCCC(C)(C)C(N)=O,"[89.2587626870048, None, None, 77.8299412699673, 79.8417351240245, None, 82.8876638100389, 99.356637515014, None, 99.3704427130148, None, None, 97.0543069940127, None, 96.8246387000218, None, 95.0958514050349, None, None, None, None, None, None, None, 111.182044620013, None]"
C=CC[C@]1(C)CO1,"[None, 98.1869607390066, None, None, None, None, None, 109.694220781024, None, 106.153187494012, 83.7040530190109, None, 99.6396440740129, None, None, 102.708163084042, None]"
CO[C@@H]1C=CC=NC1=O,"[86.6702880620125, None, None, None, None, None, None, None, None, 94.247459237001, None, None, None, 109.174015820018, 111.92815282102, 100.35123928]"
CC(=O)N(C)CCN(C)C,"[86.2561321220237, None, 92.956673224014, None, 89.224877201019, 71.7368288799773, 79.0466812210343, None, None, 97.7226040790375, None, None, 90.4365970800273, None, None, 90.8689507810415, None, 89.9264322630313, None, 92.0028595440322, None, None, None, None, None]"
C=C(C)C#CC[C@H](C)O,"[None, 90.9260540999687, 133.771113601982, None, 124.957122188013, None, None, None, 111.278681006019, None, 89.2073069490277, None, None, 86.7631593940277, None, None, 101.582411937995, None, None, 105.313580452027]"
COC(=O)C1C(C)=C1C,"[None, 100.641148438017, None, 97.1559634520414, None, None, None, None, None, 98.3450930070354, None, None, 93.6732885020238, None, None, None, None, None, None]"
CC1CC(O)C1,"[90.3575309460129, None, None, 98.1813131580208, None, None, 99.4570389550102, None, None, 97.521173690011, None, None, 94.0592065370126, 101.359018734024, None, None]"
C=C[C@](C)(O)CCO,"[None, None, None, None, None, 90.1975161509889, 96.1067684040151, 109.611389593019, None, 107.171634601008, 101.652692945996, None, None, 106.613779100026, 99.1457944910113, None, 91.4569267140195, None, 105.35876110002]"
CCNC(=O)C(=O)OCC,"[82.211209107892, 104.262502876863, 102.698122939889, None, 86.9489020579155, None, None, None, 90.4378520978815, None, None, None, None, None, 113.120419920899, 95.9737364958873, None, 101.638260238782, None, None]"
CC1=CCNC(=O)C1,"[101.779449764032, None, None, None, None, None, None, None, 89.1891091880023, None, None, 111.003204555001, 76.3220371430291, None, 108.68267627301, 82.7458467760046, None]"
COC(=O)[C@@H]1OCC1(C)C,"[None, 100.024307091005, None, None, None, None, None, 90.8789909249805, None, None, 98.3294052820393, None, None, None, 95.5533054660213, None, None, None, None, None, None, None]"
CC1(C)CO[C@@H]1C(=O)O,"[90.7076809680206, None, None, None, None, None, None, 112.136485808993, None, None, None, None, None, None, None, 97.4992108750308, None, None, 113.487512686007]"
CC1(C)CO[C@@H]1C#N,"[91.7480908899977, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.1914821190152, None, None]"
C=C1CCCC1=C,"[None, None, None, None, None, None, None, 109.792112185027, None, 83.461834545016, None, None, None, None, None, None, None]"
Cc1cccnc1C#N,"[106.99530457199, None, None, None, None, None, None, None, None, 90.3023101540097, None, None, 111.224087723014, 112.512991209042, 107.315334162038]"
CC(=O)c1cncn1C,"[87.2959145349668, None, None, None, None, None, None, 86.4023417190113, None, 95.3656802749957, None, None, None, 115.735249924003, 94.7500939460161, None, None]"
CCN(CC)[C@@H]1CCNC1,"[79.9866897029795, 75.3782636069863, None, None, None, None, None, None, None, None, 100.111530842034, None, None, None, None, None, None, None, None, None, None, 97.4697179520339, None, 88.8113487700287, None, 92.8499966940336, 89.2085619670246, None]"
NC[C@@H]1CC(=O)NC(=O)N1,"[88.8220164230374, None, None, None, None, None, None, None, None, None, 98.2967748140147, None, 89.9013319030233, None, None, 93.9462549170481, None, 120.995030362028, 108.389629570037]"
CC(C)=C1CC(C)(C)C1=O,"[99.0416279970246, None, None, None, None, 79.9961023380271, None, None, None, None, None, None, None, None, None, None, 87.6692823900229, None, None, None, None, None, None, None]"
O=C1CC2=C(CCCC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 78.6896286000083, None, 84.2926564610229, None, 97.4540302270379, None, None, None, None, None, None, None]"
N=C(OO)c1ccccc1,"[None, 78.74547690101, None, None, None, None, None, None, None, None, 99.7789510720179, None, 111.234127867024, 111.332019271027, 111.183927147009, None, None]"
C=C[C@H](CC)N=C=N,"[None, None, None, 91.2209833300088, None, None, None, 109.56495392703, None, 106.873567826012, None, 98.2679094000162, None, 100.132238639018, None, None, 90.2539919610247]"
CCc1nn(C)c(N)c1C,"[None, None, None, None, 76.8836576980022, None, 110.732748176042, None, 110.281569204933, None, 99.8617822600227, None, None, None, None, None, None, None, 81.7361847950569, None, 88.9079851560344, None, None]"
CC(C)=C=CC(C)(C)C,"[None, None, None, None, None, 74.8480185020053, None, None, 89.6246004340086, None, None, None, None, None, None, 100.843206336006, None, None, None, None, None, None, None, None]"
C#CC(CC)CC,"[None, 123.434785354004, 77.1967846889607, None, None, None, None, 86.866698379016, None, None, None, None, None, None, None, None, None, None]"
COC(=O)/C=C(/C)C1CC1,"[92.5820503509967, None, None, 106.63009433402, None, 99.4212709419935, None, None, None, None, 97.3969269080394, None, None, 110.614776484019, 87.9924495250273, None, None, 94.0548139740593, None, None, None, None]"
C[C@@H]1NC1(C)C,"[None, None, None, 94.548036048009, None, None, 97.3824942009866, None, None, None, 93.7931427209888, None, None, None, None, None, None]"
C/C=C/CN,"[101.49958074999, None, 92.9685958949839, 72.7853964189873, 86.9501570759836, None, None, 106.397916004, 107.145279222986, 77.4321005639908, None, 99.645919163997, None]"
CCNCCC(C)C,"[82.228779360026, 82.3982067899906, 81.6351558460266, 80.1592546780075, 85.4171525890018, 87.0988767090005, None, 100.349984262003, None, None, 90.2194789660048, None, 92.2463330360239, 89.4708607290044, None, 97.1779262670216, None, 94.775194306024, None, None, None, None, None, None]"
CCCc1cn[nH]c1,"[89.366694234982, 78.0269790960049, 108.510738807016, None, None, None, None, None, 100.122198495043, None, None, 97.7075438630399, None, 88.7856209010223, None, 114.952746201017, 107.274546077034, 118.170612353025]"
CCC/C(C=O)=C\OCC,"[90.1209600530395, 75.7748492949838, 107.720704976013, 102.817349650016, None, None, 103.849601954978, 64.706218044, 89.1978943140158, 99.5009645850063, None, None, 97.2274994780034, None, 88.7843658830254, None, 88.882257287028, 109.340305705026, 94.8140998640328, None, 101.750584350034, None, None]"
CC(C)/C=N/NCC(C)C,"[70.3732518230314, None, 91.1155618180253, None, 60.8746480900429, 75.4861951550349, None, 88.786248409985, None, None, None, None, 77.1189735730145, None, None, None, 99.9270431960363, 85.2288998890134, 91.4832820920243, None, 95.8701975110417, None, None, None, None, None, None]"
C=CC(=O)OCC(=O)OC,"[None, 106.02831320297, None, None, 88.89731750299, 90.4196543369988, None, 102.721340772973, 95.2627687989701, 110.924138421022, None, 111.176397038956, 90.9473894060218, None, 98.705283172982, None, None]"
C/C=C1/CCOC1=O,"[102.529950527992, None, None, None, None, None, None, None, 83.9092484620279, None, None, 104.967195484045, 82.1572433340282, None, None, None]"
C[C@@H]1C=C(O)C(=O)O1,"[None, None, None, 121.454366949974, None, None, None, None, 102.624076878004, None, None, None, 117.053646332992, 92.8763520720027]"
CC(=O)OC1=CC(=O)OC1,"[98.6180594220596, None, 78.6281327180209, 109.834782797062, None, None, None, None, None, None, 97.0266965980824, None, None, 119.818450987038, 82.2865101880585, None]"
NCCCc1cn[nH]c1,"[86.6244799050212, 81.2272749959863, 78.3990919329928, 108.422887547024, None, None, None, None, None, 97.7922575780043, None, 89.2430749620087, None, 98.1373875280247, None, 88.4982217789988, None, 114.919488223994, 107.069978143015, 118.252188522998]"
N[C@H](C=O)CC(=O)O,"[None, None, None, None, 94.8078247739773, None, 112.208021834991, 103.680174525013, None, None, 88.9123777189876, 93.1047653479968, None, 112.915224477989]"
COCCCC=O,"[86.574906693968, 86.6978984579785, 86.9338418419892, 83.9280737319803, 85.1341460300029, None, 95.334932334002, None, None, 95.2991643210209, None, 98.5527984860103, None, 89.3346912759915, None, 88.7586380140191]"
OCc1ccnc(CO)c1,"[84.8448643810199, 98.776191690017, None, None, None, None, 97.9773727330007, 87.6843426060205, None, None, 103.24342826101, 81.815878438034, None, 113.038843751034, None, 78.522083697039, None, 104.152061293034, 112.689948747023]"
CN(N)C(=O)OC(C)(C)C,"[66.029634524976, None, 80.1925126549949, None, 97.353628787006, 90.0657392610006, 87.5004824689853, None, None, None, None, None, None, None, 102.145915020034, None, None, None, None, None, None, None, None]"
Nc1cc(C2CC2)no1,"[114.600086143016, None, None, None, None, None, None, None, None, None, 87.5375054999989, None, 120.502435796988, None, None, None, None, None]"
Nc1cc(C2CC2)on1,"[111.596828069001, None, None, None, None, None, None, None, None, None, 94.8172374090249, None, 119.653416120027, None, None, None, None, None]"
CN1CCCN(N)CC1,"[77.4314730550103, None, None, None, None, 60.0883793130306, None, None, None, 90.5652364250236, None, None, 87.7025403670102, None, 92.0718855340363, None, 85.7616550300237, None, 76.8234168340117, None, 85.2314099250427, None, 88.1066561630244, None]"
CC[C@H](C)CC#N,"[89.9898106720139, None, None, None, None, None, 99.5015920940404, None, None, 97.7652746910368, None, None, 100.864541642024, None, None, 92.4847864560283, None]"
CC[C@H](C#N)C(C)C,"[None, None, None, None, None, 88.8966899940272, None, 100.23013004302, None, None, 98.6977530650367, None, None, 96.164499232012, None, None, None, None, None, None]"
C[C@H](C#N)C(C)(C)C,"[None, None, None, None, 87.019183065952, None, None, 100.346219208012, None, None, None, 100.170516688028, None, None, None, None, None, None, None, None]"
CC[C@H](C#N)C(C)(C)C,"[89.7036665679873, None, None, None, None, 86.7299014170047, None, None, 100.600987862011, None, None, 97.4421075559966, None, None, 100.006109330015, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)C(C)(C)O,"[87.0825614749704, None, None, None, None, None, 81.6301357739679, None, 93.3645540739829, 99.0949662619969, None, None, 94.9571719159926, None, None, 98.9475016470126, None, None, None, 97.655460615993, None, None, None, None, None, None, None, None, 102.152190110019]"
CC[C@H]([C@H](C)O)C(C)(C)C,"[84.9477758569741, None, None, None, None, None, 79.977904576966, None, None, 98.0953444250239, None, None, None, None, None, None, 98.8464726980179, None, None, 101.684695905022, 99.0460205600135, None, None, None, None, None, None, None, None]"
CNC(=O)N(C)COC,"[91.8334321139963, 93.7969077750328, None, 92.3341842960161, None, 86.9991027780028, 82.3015704040205, 85.2552552669825, 92.1565992489294, None, None, 101.932561959931, 92.4741188030552, None, None, None, None, 95.0400031040332, None, None]"
CN(C)CCc1ncc[nH]1,"[79.2801145690513, None, 82.7853798430475, 73.1380564770778, 111.370297320002, None, None, None, None, None, 90.8582831280328, None, None, None, None, None, 91.9721116030385, None, 86.783239682084, None, 115.410827771073, 118.741645543082, 97.7941401050353]"
CCOC(=O)C(C)(C)OC,"[90.1906135520063, None, 98.7780742170123, None, 85.558342114002, None, None, 74.8310757590124, 84.8931825739692, 101.472597862987, None, None, 96.1563416149969, None, None, None, None, None, None, None, 95.322382153998, None, None]"
Cc1ncnnc1C,"[99.9797539519746, None, None, None, None, None, 102.599604026995, None, 91.5391303930259, None, None, 108.797510420005, 91.7129503860151, None, None]"
Cc1cncnn1,"[103.224602990986, None, None, None, None, None, None, 91.5460329920442, None, None, 104.216067211016, 109.273162242017]"
Nc1nnccc1C(=O)O,"[115.103975870028, None, None, None, None, None, 109.73626388399, None, 112.403177133998, None, 101.04965679702, None, 109.990405029026, 111.724212396036, 114.488389541012]"
CC(C)(C)c1cnc[nH]1,"[75.2646844779877, None, None, 106.617544154016, None, None, None, None, None, 100.302921087015, None, None, None, None, None, None, None, None, 115.152921572011, 115.006711975023, 93.5622194090189]"
CC(C)(CN)c1cnc[nH]1,"[76.0139302240222, None, 71.0471964890063, 90.7271337470072, 111.64577377102, None, None, None, None, None, None, None, None, None, None, None, 92.743947673016, None, 98.4906750950245, None, 114.670994660051, 114.806536604029, 96.0126420540031]"
CC(C)(C)OCCC(=O)O,"[84.9458933300145, None, None, 88.309341570012, 84.9866814150185, 81.7343022680259, 95.890277798991, None, 112.124563138024, 100.628598258013, None, None, None, None, None, None, None, None, 92.989931201037, None, 93.3940469970155, None, 112.614020158036]"
CN1CCC(CCO)CC1,"[82.1666559690401, None, None, None, None, 85.9072371180129, 94.6183170559921, None, None, None, 91.6464344320047, None, None, None, None, None, None, 95.2910067040059, 97.7596271100154, None, 93.2754477960295, None, 102.462807065019, None, None, None, None]"
CC(=O)NC=O,"[93.0075014529926, None, None, 104.750704879021, None, 103.879722387009, None, None, None, 93.5647294450126]"
C=Cc1ccno1,"[None, 123.661316103003, None, None, None, None, None, 111.042737622008, None, None, 120.266492413013, 115.559547404019]"
C/C(CO)=N/NC(N)=O,"[96.8076959570289, None, 79.8348325250062, None, None, 84.3660750139803, 105.095207320007, None, 83.9092484620279, None, None, 78.8985890970158, None, 104.167121509032, 94.2763246510351, 113.79938465904, None]"
CC[C@@H]1CC(=O)C=CO1,"[91.0904614579816, None, None, None, None, None, None, None, None, 100.194989539002, None, None, 98.2923822509901, None, None, 93.8947991789996, None, 115.186179548998, 107.734510174014]"
C=CC[C@]1(C)O[C@@H]1C,"[None, 97.7251141150312, None, None, None, None, None, None, 109.644647570043, None, 105.883358624015, 83.6908753300085, None, 99.4193884150339, None, None, None, 97.3950443810085, None, None]"
CCC[C@H](O)CC(=O)OC,"[91.0245730130053, 89.1357709229943, None, None, None, 97.3084481390487, None, 104.125078406031, 93.2911355209899, 100.070115248032, None, None, 98.7918794150131, None, 98.7874868520242, None, None, 107.394400296017, 97.1885939200303, None, 98.5101278740467, None, None]"
N#CC1=CCCCO1,"[None, None, None, None, None, None, None, None, 112.726971778036, 79.6723076940242, None, 98.7956444690393, None, 94.952151844041, None]"
C=C(C)[C@@H]1C=CC(C)=CC1,"[None, 99.2330182419694, None, None, None, None, 102.685572760027, None, None, None, 110.214425742031, None, 88.5590901520235, None, None, None, 109.165230694005, 109.398036533023, 86.1601232450165, None, None, 109.266259643035, 75.1278875160121, None]"
CC(C)N1CCC(N)=N1,"[82.0957474519695, None, 66.3860596370035, None, None, None, 108.769272515005, None, None, None, None, None, 89.8228932780073, None, None, None, 86.8346954200255, None, 80.2320457220021, None, 76.8027090370283, None]"
CCn1ccnc1C,"[84.1238565399854, None, None, None, None, None, 109.719948649924, None, 100.732764752, None, None, 91.0691261519998, None, 118.463031547036, 115.293483588013, 89.3196310600295, None, None]"
OCC1=CC=CCC1,"[75.1266324980153, 98.3720758940029, None, None, None, None, None, None, 102.915868563017, 74.5141837139921, None, 110.17614769302, 109.989777519992, 108.851476194012, 74.4947309350055, None, 76.0358930390025, None]"
C[C@H](NO)C(=O)O,"[None, None, 62.9171898849511, None, None, 109.910083877014, 101.002593622032, None, None, None, 81.6615112240314, 71.0748068850436, None]"
CN1C(=O)C[C@H](N)NC1=O,"[107.106373664995, None, None, None, None, None, None, None, None, None, 95.6606095050358, None, None, 94.3924138160274, None, None, 100.956157956042, None, 106.511495133034]"
CCC1NC(=O)CC(=O)N1,"[91.1475647770158, None, None, None, None, None, None, None, None, None, 100.077645356013, None, None, 98.2603792920352, None, 85.2138396730157, None, 92.3059463910161, None, None]"
CN(O)C=O,"[72.8851703500029, 72.8217919409846, 76.9828041200016, None, 90.4736201110052, None, None, 72.7922990179877, 93.6193227280174]"
CCNC(=O)N(C)C,"[84.3522698159438, None, 92.7659104880319, None, 89.9634552940448, 84.4363560220168, None, 100.876464313029, None, None, 92.1678944110436, None, None, 90.649322631061, None, None, None, None, None]"
NC12CCC(CC1)C2,"[97.4345774480157, None, None, None, None, None, None, None, None, 99.1043788970088, None, None, None, None, None, 105.138505441041, None, None, None, None, 103.680802034011, None]"
CCO/C(C)=N/OC,"[90.3713361440138, 64.7300633859755, 101.972095026974, 107.112021245981, None, 54.6058331799971, 71.5115531489753, 101.333290865017, None, None, 96.3220039910067, None, 92.4741188030195, None, None, None, None, None]"
O=C1OCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 90.8884035599924, None, 95.8400770790107, None, None, 108.026929368025, None, None]"
N=C1OCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.387634802051, 83.5609809670154, None, 111.809553620034, 111.263620790021, 111.624438465038, 113.496925321019]"
C[C@H](C#N)CC=O,"[None, None, None, None, 85.4196626249954, None, 103.329396994007, None, None, None, 91.0609685350204, None, 89.3171210240002]"
C1=CC12OCCO2,"[None, None, None, None, None, None, None, None, 102.570738613032, None, None, None, None, None]"
O=C1C=C[C@H]2C[C@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, 108.084032687023, 103.500706951038, None, 109.386741371016, None, None, 103.490666807028, 108.065834926034]"
COc1cc(C)nnc1N,"[None, 103.437956050983, None, None, 101.49330565997, None, None, None, 108.741034610005, None, 97.7797073980004, None, None, 110.927903475013, 90.5508037179887, None, None, None, None]"
C1CCN2N[C@@H]2C1,"[None, None, None, None, None, None, None, None, 97.7295066780201, None, 98.007493164996, None, 93.3269035340066, None, 81.6828465300132, None, 95.9404785190069, None]"
NCC(N)CN,"[None, 75.6123244640018, 89.899449376028, None, None, None, None, None, None, 87.2042982210197, 101.498325732029, None, None, None, None, None]"
C1CCC(OC[C@@H]2CO2)C1,"[None, None, None, 83.8715979220159, 81.7380673220164, None, None, None, None, None, None, None, None, None, None, None, None, 92.4295656639893, 92.5651076080395, None, None, 103.729747735924, None, None, None]"
Cc1coc(N=C(N)N)n1,"[110.37004797403, None, None, None, 118.287329027016, None, 108.378334408029, None, None, None, 89.8134806430311, None, None, 119.533561901009, None, None, None, None]"
Cc1nc(NC#N)oc1C,"[111.681541784001, None, None, None, None, None, None, None, 115.669361478991, None, 89.8492486560121, None, None, None, None, None, None]"
Cc1cnc(N=C(N)N)o1,"[113.914846315034, None, None, None, 118.137981885001, None, 108.213299541018, None, None, None, 85.7246319990102, None, None, 116.776287355014, 99.8122090490052, None, None, None]"
CC1CCCC(C)CCC1,"[82.7094512540251, None, None, None, None, None, None, None, None, None, 100.10713827901, None, None, 90.2069287860008, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1OC=C[C@@H]1CO,"[None, None, None, None, None, None, 96.1808144660065, None, 116.113637851047, 117.354850653016, None, 94.4953252920172, None, 102.888885676049]"
C#CC1=C(C#C)CCCC1,"[None, 137.425726017993, None, None, None, None, None, None, None, None, 126.406667978027, None, 81.3232838730292, None, 97.5042309470181, None, None, None, None, None]"
CC(=O)Nc1cnccn1,"[89.5568294620013, None, 90.5269583759775, 112.789095168987, None, None, None, None, None, None, 97.0028512559999, None, None, 106.159462583996, 108.172511456014, 111.53658720501, 107.107628682992]"
Nc1ccccc1N=O,"[111.531567133023, None, None, None, None, None, 58.0037944149788, None, None, 97.5619617750151, None, 112.420747386025, 110.535710350004, 112.265752663024, 112.904556825016]"
CNc1cc(C)ccc1C,"[74.8147605250179, 101.891773874998, None, None, None, None, None, None, 103.825129104039, None, 90.9141314290344, None, None, 89.1338883960347, 110.452251653037, None, None, None, 111.907445024037, 110.405188478049, None, None, None]"
C=C1CCC[C@H](CO)C1,"[None, None, None, None, None, None, 95.2928892310011, None, None, 110.384480681029, None, 85.7999330790341, None, 97.7445668940177, None, 96.8265212270171, None, None, 93.966335205033, None, 102.285222018039, 85.2063095650347, None]"
CC1=C[C@H](O)CCC1,"[101.88298874902, None, None, None, None, None, None, None, 88.3538947090065, None, None, 108.88034160801, None, 103.800656252994, 98.0325935250039, None, 96.7612602910035, None, 85.1724240790133, None]"
C=CC(O)(CCC)CCC,"[None, 95.1717799940215, 83.1518450989783, 70.5163238749912, None, None, None, None, None, 109.123187591004, None, 107.622813572011, 105.202511358986, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC1(O)CCOCC1,"[None, 94.8461028230234, 83.1085469779806, None, None, None, None, None, None, 108.575372233996, None, 107.172889619005, 105.722088810994, None, None, None, None, None, None, None, None]"
CNCCCCC(=O)O,"[82.3015704039848, 83.471247180028, 81.8598040679588, 89.3422213840438, 86.4544249660225, 96.3583995130218, None, 111.627576009994, 92.3599121650225, None, None, 92.1032609840284, 91.9043406310313, None, 96.4362106290394, None, 94.270049561051, None, 91.0578309900283, None, 111.461286125022]"
O=C(C(=O)N1CC1)N1CC1,"[None, 82.0800597270447, None, 87.9271885890494, None, None, None, None, None, None, None, 104.342824029017, None, None, None, None, None, None, None]"
CCCCN1C[C@@H]1C#N,"[89.3497514919534, 88.2421981069675, 85.7114543099721, 81.8127408929706, None, None, None, None, None, 99.792756269983, None, None, 97.1948690100145, None, 97.8725787300156, None, 94.0849344059833, None, 104.843576211001, None, None]"
C=C1CN1C(C)(C)C,"[None, None, None, 69.5587451410189, 85.3537741800191, None, None, None, 108.914854602995, None, 99.4432337570094, None, 101.51966103801, None, None, None, None, None, None, None, None]"
C#Cc1cc(C)[nH]n1,"[None, 141.839624324014, None, None, 111.636361136008, None, None, None, 128.83952037102, 119.898772139014, 90.0531890810323, None, None, 102.754598750031]"
C=C[C@@H]1C[C@H](C)N=N1,"[None, None, None, None, None, None, None, None, 109.777051969029, None, 106.298769582001, None, 97.6473029990136, None, None, 101.177668633018, None, None]"
CC(=O)N1CC1(C)C,"[89.2336623269968, None, 85.8928044109423, None, None, 95.0939688779683, None, None, 95.9009454519997, None, None, 103.964436102009, None, None, None, None, None, None, None]"
CCN(CC)C(=O)N1CC1,"[82.0624894750178, 90.4296944810091, None, None, 94.8975585610005, None, 84.3485047620246, None, None, None, 100.890897019993, None, None, 91.399823395021, None, None, None, None, None, None, 103.860269608022, None, None, None]"
COCC(C)(CO)CO,"[84.2236304710545, 84.5844481460353, 84.8348242370096, 89.1721664450451, 84.8454918900183, None, None, None, 95.50749730903, None, None, 93.9393523180298, None, 99.6785496320217, None, None, None, None, None, None, None, None]"
CC[C@@H]1COCCC1=O,"[89.7011565319936, None, None, None, None, None, None, None, None, 99.5925808990604, None, None, 96.9256676490164, None, None, 96.8171085920408, None, 95.1391495260326, None, 91.5824285140236, None]"
CC(=O)N1CC=CC1,"[88.3413445289669, None, 92.4107403939655, None, None, None, None, None, 97.5500391040095, None, None, 77.649846186994, None, 114.435051276004, None, None, None]"
C[C@@H]1CCCCN1N,"[None, None, None, None, None, None, 67.132795346973, None, 97.9321920850434, None, None, None, 95.4918095840339, None, 94.7695467250383, None, 95.6329991090341, None, 88.1970174590459, None, 77.5306194770453, None]"
CNC(=O)c1ccco1,"[None, 100.52694180002, None, 109.96844221401, None, None, None, None, None, 91.9495212789886, None, None, None, 119.651533592996, 118.596063455021, 117.86815301504]"
C#CC1=C(C=O)CCCC1,"[None, 135.634815331985, None, 98.4222766140188, None, None, None, None, None, None, 129.34403760703, 90.264032105035, 81.5931127430257, None, 97.4590502990252, None, 97.5048584560166, None, 81.1249910290305, None]"
C=CC1=C(C=O)CCCC1,"[None, 108.751702262978, None, 93.572887061992, None, None, None, None, None, None, 108.934934891015, None, 92.1704044470373, 85.284748190015, 79.4507970170127, None, 96.3201214640115, None, 96.901822307041, None, 79.6848578740282, None]"
CCN(CC)C(C)(C)CN,"[78.6745683840107, 74.526733893889, None, None, 72.8676000980116, 81.7851304970046, None, 74.4621004670166, 87.0769138940203, 99.2060353550375, None, None, 91.2165907669842, None, None, None, None, None, None, None, None, None, None, None, None, 88.0219424480242, None, 99.574383138035, None]"
CCC(CC)(CC)CN,"[87.0926016190164, 83.2660517369753, None, None, None, None, 77.1930196350059, 85.6650186439467, None, None, None, 95.3650527659972, None, None, None, None, None, None, None, None, None, None, None, 90.6279873250078, None, 97.6140450219906, None]"
Cc1ccc(C)n1N(C)C,"[107.938450598963, None, None, None, None, None, None, 69.5436849250213, None, None, 85.2194872539658, None, None, 116.772522300988, None, None, None, None, 91.2416911270278, None, None, None, None, None]"
N#CNc1ccccn1,"[None, None, 97.2795827249789, None, None, None, None, None, None, 93.7718074149891, 115.929777714011, 111.07034801801, 113.683295494012, 107.169752074013]"
CCC[C@H](N)C(C)=O,"[89.2581351780421, 87.8474949460009, None, None, None, 84.6396689380029, None, 100.188086940019, None, None, 97.3875142730275, None, 97.9284270310173, None, None, 99.9264156870379, None, 94.8900284530195, None, None]"
CCCCC(=O)CN,"[None, 87.7056779120023, 82.9340994760287, None, None, 78.0062712990215, 82.2701949540284, 99.422525960026, None, None, 97.0279516160435, None, 97.7382918040336, None, 89.8580337820256, None, 73.4882064990142, None, 100.277193218044, None]"
CC(C)C(=O)CN,"[79.0378960949851, None, None, None, 76.9144056390316, 82.0009935930303, None, None, None, 85.8124832590381, None, None, None, 73.2459880250193, None, 100.077645356048, None]"
CC(=O)[C@H](C)N,"[84.7915261159762, None, None, None, None, 94.7864894679955, None, None, None, 100.404577545008, None, None, 100.205657192011, None]"
CC(C)CC(=O)CN,"[88.2691809940421, None, 81.288143369011, None, None, 77.3329541420093, 82.4226796410358, None, None, None, 94.9421117000307, None, None, None, None, None, 73.4580860670189, None, 100.492428805036, None]"
C1=CC(C2C=CC=C2)C=C1,"[None, None, 50.8614869769982, None, None, None, None, None, None, None, None, None, None, 76.975901521019, None, None, None, None, None, None, None]"
C1CC12CCC21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9871635310395, None, None, None, None, None, None, None]"
CC1(C)C=CC=CC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.772410059998, 110.700117708017, 108.591687468026, 112.519266299026]"
O=C/C=C/n1ccnc1,"[None, 100.092705571975, None, 98.6287270749613, None, None, None, None, None, None, 112.675516039988, 110.337417506006, 119.278165738011, 116.202116620002, 115.767880391992]"
CC[C@@H]1O[C@@H]1C#N,"[88.4862991080289, None, None, None, None, None, None, None, None, None, 95.9982093470038, None, None, None]"
C#C[C@](C)(O)CO,"[None, None, None, None, None, 99.8241317200108, 133.629924077017, 102.647294711017, None, None, 109.527303387018, 95.3173620820106, None, 105.581526795028]"
C=C(C)C(=O)NC[C@H](C)O,"[None, 101.019536364989, 97.521173690011, None, 96.8503665690282, None, None, None, None, 108.604865157028, None, 88.7762082660104, None, None, 106.816464507013, 92.5293395950228, None, None, 100.765395220024, None, None, 104.797140545011]"
Nc1cccc2cn[nH]c12,"[105.820607724031, None, None, None, None, None, None, None, None, None, None, 85.6487034100235, None, 111.977726032038, 111.335784325018, 112.607117559018, 115.185552040036, 91.1356421060102]"
N#CCCc1ccco1,"[None, None, 68.5233552909935, 111.291858695021, None, None, None, None, None, 92.642291215023, None, 85.3725994500429, None, 118.276033865009, 118.46930663702, 118.018755175016]"
C/C=C(/C)O,"[101.239792024004, None, 101.303797942002, 109.655942731996, 83.4655995989887, None, None, None, None, None, None, None]"
CCNC(=O)CCC(=O)O,"[84.6967722569657, 103.031957727973, 99.5097497109485, None, 88.7793458110025, 83.4248115140382, 96.0396249410063, None, 112.786585133029, 101.222221771977, None, None, 90.3751011981113, None, 111.66271651387, 92.0003495080029, None, 91.0948540210062, None, 111.610005758003]"
CNC(=O)CC(C)C,"[97.2569924010003, 98.1725280319717, None, 88.4706113829972, 83.9437614570121, 89.0090141049933, None, 92.6416637060246, None, None, 106.810189417029, 93.2233645490184, None, 95.3888981080441, None, None, None, None, None, None]"
CC[C@@H]1OCC[C@H](C)O1,"[92.0643554260197, None, None, None, None, None, None, None, None, 100.271545637023, None, None, 99.3334196820013, None, None, 94.7149534419978, None, 100.38324223899, None, None, 101.683440886989, None, None]"
CCCC1(C)OCCCO1,"[88.4568061849607, 86.7311564349659, 83.0426585329686, 84.8298041649866, None, None, None, None, None, None, 99.9860290419944, None, None, 96.4249154669966, None, 95.7754436519955, None, 99.4953170039849, None, None, None, None, 99.2449409130107, None, None, None]"
CC(=O)N1CCNC1,"[87.8914205760327, None, 91.0076302700124, None, None, None, None, None, 97.4935632940094, None, None, 90.2439518170143, None, 92.0254498680109, None, 92.8405840590217, 89.2706853580104, None]"
O=C1CN2CC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, 91.5228151589958, None, 97.7953951229964, None, 96.6351309820009, None, None, 103.344457210005, None]"
O[C@@H]1CN2CC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, 100.501841440012, None, None, None, 97.5111335460007, None, 98.142407600012, None, None, 104.116293280018, None]"
C=C(C)C(=O)OC[C@H](C)N,"[None, 104.757607478004, 101.436829850005, None, 99.9339457949832, 95.8689424930092, None, None, None, 110.355615266995, None, 88.6745518080173, None, None, 97.3341760080195, None, None, 101.597472153992, None, None, 100.479251115998, None]"
C=C[C@@H]1CO[C@H](C=C)CO1,"[None, None, None, None, None, None, None, None, None, None, 114.123806812005, None, 106.986519446012, None, 95.8118391740107, None, None, None, None, None, None, None]"
CCc1cncn1CC,"[75.867720626999, 108.984508101997, None, None, None, None, 79.8775031369698, 84.0334952439995, None, 99.3604025690045, None, None, None, None, 115.168609297007, 114.852972270019, 91.2310234740191, None, 100.529451836014, None, None]"
CCC/C(=N/O)C(=O)O,"[None, 75.2747246219624, 96.3703221839917, None, 60.831977478008, 93.776199977978, None, None, 100.959923009997, None, None, 98.0068656559976, None, 84.1188364679981, None, 77.9152824940015, None]"
CCc1cn(CC)cn1,"[79.6321471180186, 106.575501051015, None, None, 80.7177376879886, 84.402470536031, None, None, None, 100.608517970028, None, None, None, None, 118.499427069016, 91.5259527040235, None, 100.82751861101, None, None, 114.986631687038]"
C=Cn1cncc1CCO,"[None, 90.560843861999, None, None, None, None, 110.737140738995, None, 96.197129700001, None, 111.470071251, None, 107.029190058011, 115.036832407019, 115.749055122004, 87.7859990640135, None, 92.5092593070021, None, 104.198496959024]"
CCCC/C(=N\O)C(=O)O,"[88.9738736010107, 88.5691302959625, 76.2850141120155, 101.582411937995, None, 66.0892478800751, 100.452268229066, None, None, 100.046269906021, None, None, 96.6206982750373, None, 97.6918561380438, None, 87.0417733900377, None, 83.801316914015, 113.175013204047]"
CCn1cnc(CCO)c1,"[84.8944375920017, 81.0032542829812, None, None, None, 111.10486101303, 80.1197216110003, 99.4877868960039, None, None, 100.892152038025, None, None, 91.7819763760192, None, 115.773527973049, 89.8410910390327, None, 92.8217587890336, None, None, 118.889110158031]"
OC[C@@H]1CCNC[C@@H]1O,"[100.561454794968, None, None, None, None, None, None, None, None, 106.503337515984, 92.432075699983, None, None, 98.321875173987, None, 94.1125448019849, None, 97.0907025159921, 94.8580254939933, None, None, 106.576128560014]"
C=CC1=C(C)C(=O)NC1=O,"[None, None, None, 111.583650379998, None, None, None, None, None, None, 108.185689145016, None, 105.722716320028, 80.1278792280154, None, None, 118.865264816019]"
NN1Cc2ccccc2C1,"[59.0347917020154, None, None, None, None, None, None, None, None, None, None, 74.8743738800458, None, 76.6772072370241, None, 111.308173929016, 111.214675088038, None, None, None, None]"
COC(C)(C)N,"[83.2936621330483, 83.3695907220706, 85.9549278020708, None, 88.3011839530683, 93.7178416410184, None, None, None, None, None, None, None, None, 101.027066473077, None]"
OCc1ccc(CO)nc1,"[83.2974271870031, 99.7224752620178, None, None, None, 97.2500898020177, 86.5391386809869, None, None, None, 102.574503667022, 81.6740614040354, None, 110.687567528013, 112.055537148019, 78.6005223220193, None, 103.449878722024, 106.124949589011]"
CCCC[C@@H]1CC=CCC1,"[89.2907656459954, 86.8321853839961, 87.9780168179924, None, None, None, None, None, None, None, 100.115295896025, None, None, 96.4412307010267, None, 96.6947443370287, None, 97.3781016380156, None, None, 84.0272201540154, None, 107.720077467015, 107.977983666006, 83.5026226300201, None, 97.4314399030236, None]"
Nn1c(CO)nnc1CO,"[None, None, 109.874315864033, 85.7911479530563, None, None, None, None, None, None, 92.9309453550789, None, 82.7301590510799, None, 105.110267536076, None, None, None]"
Nn1c(=O)[nH][nH]c1=O,"[75.3111201440132, None, None, None, None, None, None, None, None, None, 80.9442684370231, None]"
CCC[C@H](O)CCO,"[87.9980971060131, 88.8816297779939, None, None, None, 88.8119762790271, 96.3063162660107, 99.9741063710245, None, None, 95.6737871940382, None, 98.928048868026, None, None, 104.061072488014, 99.4262910140165, None, 94.072384226015, None, 104.202262013015]"
Cc1coc2ccccc12,"[110.988144338968, None, None, None, None, None, None, None, None, None, None, 89.8335609310161, None, None, 117.391873683994, 113.420369222998, 111.359629666993, 111.524664534004, 111.810808637995]"
CC[C@H](C)NCCC#N,"[89.1194556889642, None, None, None, 83.8559101970199, 74.7093390129987, None, None, 99.1363818559994, None, None, 96.7123145889844, None, None, 99.8856276019982, None, None, 92.703159588012, 90.0738968780156, None, 92.1158111639968, None]"
CC(C)(C)NCCC#N,"[81.8246635640475, None, None, None, 83.5390181520709, 74.7858951110195, None, None, 100.098353153032, None, None, None, None, None, None, None, None, 93.9475099350449, 90.165513192034, None, 92.0737680610316, None]"
CCNCCC#N,"[83.3532754879691, None, 84.2763412269928, 75.5583586899953, None, None, 100.492428805, None, None, 91.0697536609982, None, 92.8732145270107, 91.0446533009903, None, 92.0706305160038, None]"
NC[C@@H]1CCC[C@@H]1N,"[85.7296520709975, None, None, None, None, None, None, None, 98.5741337919921, None, 88.0213149390258, None, None, 95.1805651199993, None, 94.2650294889923, None, 95.0167852710205, None, None, 98.0382411060254, None]"
CC/C=C1/C=CC(=O)O1,"[66.7788802709748, 104.420635144998, None, None, None, None, None, None, None, None, None, None, 73.5534674350278, None, 109.836665324021, 116.004451285037, 118.440441223022]"
Cc1ccc(N=O)cc1O,"[105.915361583041, None, None, None, 55.2471473779118, None, None, None, 114.471446798019, None, 89.6283654880347, None, None, 111.653931388035, 114.147024645018, 114.295744277999, 89.1978943140158]"
C#CCCC(=O)OC,"[None, 124.583126823994, 75.218248811998, 94.9214039030116, None, None, 95.4353337739982, 131.717904154029, 88.7128298570277, None, 93.8376958600368, None, None, None, None]"
CC(=O)n1cnnn1,"[97.5280762889579, None, 102.898298310954, None, None, None, None, None, 96.0101320180094, None, None, 120.791717446007]"
CC(=O)n1cnnc1,"[92.7408101279169, None, 91.8673175999821, None, None, None, None, None, 97.1082727680191, None, None, 116.540343971004, None]"
O=C(O)[C@H](O)C[C@H](O)CO,"[None, 114.815949239041, None, None, None, None, None, None, 97.7364092770027, None, None, 108.655065877044, 96.7675353810233, None, None, 109.868668283048, 93.5371190490466, None, 107.797888583068]"
CCC[C@H](O)CC(C)C,"[87.9786443269909, 88.2478456879532, None, None, None, 86.4199119710026, 86.2448369600166, None, 100.033719726017, None, None, 95.7415581660098, None, 97.9422322290181, None, None, 103.331279521002, 97.8135928839861, None, 93.7692973789955, None, None, None, None, None, None]"
N=C(N)CC1CC1,"[None, 100.301666069018, None, 93.3074507549844, None, None, None, 95.0644759550071, 103.018780039006, None, 90.0243236669981, None, 104.78961043703, None, None, None, None]"
Nc1nccc(C2CC2)n1,"[112.591429834022, None, None, None, None, None, None, None, None, None, None, 106.271159185999, None, 105.039986528004, 114.836657036025, None, None, None, None, None]"
CC(=O)CC(=O)C1CC1,"[85.897824483001, None, 76.9470361069849, 77.7584052440052, None, 96.0615877559865, None, None, None, 94.7500939460517, None, None, 90.2433243080159, None, 102.98740458905, None, None, None, None]"
O=C(O)[C@H](O)CCCO,"[None, 110.988771848002, None, None, None, 94.354135767017, 89.2518600880222, 96.5064916370046, None, None, 107.873817172019, 97.5073684920102, None, 96.9752408600339, None, 93.7234892220041, None, 105.607882173033]"
C=C(C)/C=C/CC=C(C)C,"[None, 99.4400962119816, 112.130838228008, None, 84.3610549420286, 80.8670848300039, None, 98.1505652170271, None, 110.978104195029, None, 90.8915411050201, None, None, None, 106.217193412028, 70.2772429460241, None, 107.073743197042, 87.3793732320414, None, None, None, None, None]"
Nc1cnncc1C(=O)O,"[115.90844240803, None, None, None, None, None, 112.273282771005, None, 112.674261021991, None, 103.969456174032, None, 106.519652750014, 107.829891542023, 114.525412572026]"
O=C(O)c1c[nH]ncc1=O,"[None, 109.378583754001, 107.415735602034, None, None, None, None, None, None, None, 107.952883306033, 111.482621431039, None, 109.271907224056]"
NC(=O)c1cnncc1N,"[102.496692551005, None, 104.576257377034, None, None, None, None, None, 112.902674298021, None, None, None, 103.893527585009, 106.655194694028, 100.489918769006, None]"
COC[C@H](C)CCN,"[86.7305289260388, 86.8114775870127, None, None, None, 81.851646451015, 86.7945348440199, 95.0456506850189, None, None, 94.894421016044, None, None, 100.604125407039, None, None, 97.7351542590415, None, 91.1067766920474, None, 99.8285242830354, None]"
COC[C@H](C)CC#N,"[85.9473976939828, 87.4509092579678, None, None, None, None, None, 95.870197511006, None, None, 95.0682410089976, None, None, 101.436202341007, None, None, 93.4800157300124, None]"
C[C@@H]1CC(C)(C)C=C[C@@H]1O,"[None, None, None, 71.301337633971, None, None, None, None, None, None, 100.42591285099, None, None, None, 96.8447189880068, None, None, None, None, None, None, None, 107.441463471005, 108.32311361599, None, 103.262881039997]"
COC(=O)C1=CC1(C)C,"[92.3260266790011, None, None, 99.696119884013, None, None, 77.1754493830146, None, None, None, None, None, 106.297514564004, None, None, None, None, None, None]"
C[C@]12CCC(=O)N1CCN2,"[None, None, None, None, None, None, None, None, None, None, None, 101.146920692024, None, None, 96.8440914790084, None, 92.9880486740061, None, 92.0674929710117, None, 91.0979915659983, None, 92.0223123230188]"
O=C1CCC[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 88.2246278550119, None, 96.5955979150294, None, 96.9030773250378, None, None, 110.058176001033, 111.022657334023, None]"
C#CC(C)(C)NC(C)=O,"[None, None, None, None, 82.2959228229991, 96.8560141499783, 88.466846328971, None, 131.631307911998, None, None, None, None, None, None, 109.126325135996, 97.4301848849911, None, None]"
CCNn1cnnc1,"[85.7083167649801, 73.2911686729766, 68.9921045139871, None, None, None, None, None, 100.761002657, None, None, 92.7627729430041, None, 84.0504379869924, 116.905554209009, None]"
Cn1cc2nccnc2n1,"[90.474875129002, None, None, None, None, None, None, None, None, None, None, 93.3325511150281, None, None, 118.683914715014, 106.504592534016, 105.557053944018]"
OC[C@]12CCC[C@H](OC1)O2,"[97.0323441789968, None, None, None, None, None, None, None, None, None, None, 103.874074806023, 97.4289298669942, None, 98.7586214380257, None, 96.4700961150252, None, 99.5342225619937, None, None, 94.6955006630112, None]"
C=C(C)C(=C)COCC,"[None, None, 106.361520482021, None, None, 71.8930786210465, 85.6003852170029, 87.5149151759846, 106.061571180029, None, 87.4854222530233, None, None, 110.435308910008, None, 80.053833166024, None, 93.6117926200364, None, 101.342075991031, None, None]"
CC[C@@H]1C=CC[C@@H]1C(=O)O,"[89.1828340979825, None, None, None, None, None, None, None, 111.946978091008, None, 99.81032652201, None, None, 96.8754669290362, None, None, 111.820848782006, 112.433297566029, 85.6995316390379, None, None, 111.89991491602]"
COC(=O)CC1=CCCC1,"[None, 100.118433441017, None, 79.5141754260311, 99.9678312810404, None, None, None, None, None, 98.1944908470589, None, None, 79.7921619130426, None, 112.345446306037, 83.5365081160415, None, 95.241433493024, None, 85.3820120850192, None]"
C=CC1(C)CCCCC1,"[None, 95.3669352930282, 72.8042216889933, None, None, None, None, None, None, 107.986141283021, None, 105.040614037038, 99.5668530300183, None, None, None, None, None, None, 98.0696165560175, None, None, None, None, None]"
CN1CCCOC1,"[82.4327197850104, None, None, None, None, None, None, 91.8152343530422, None, None, 91.0132778510338, None, 100.061957631017, None, 94.812844846036, None, 90.7654117960176, None]"
NC1COC1,"[90.3380781669907, None, None, None, None, 99.6421541100065, None, 93.5063711079994, None, None, None, None]"
OCc1cncc(CO)c1,"[82.9893202680319, 99.1483045270406, None, None, None, None, None, None, None, None, 102.570738613032, 81.476396069035, None, 105.262752223012, None, None, None, None, 111.727349941028]"
C=COc1ccccn1,"[None, 91.3508776930375, 82.9378645300192, None, None, None, None, None, None, 113.318085256042, None, None, 113.982617287041, 110.803656693041, 113.577873982028, 106.68280509003]"
C[C@]1(N)CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.3007892140123, None, None, 98.9129886520283, None, None, None, None, None, None, None, 99.6647444340208, None, None, None, None]"
CNCC(C)(C)C(=O)OC,"[81.5604822749654, 83.6394195919957, 69.5750603750134, 79.3905561528795, None, 90.1454329040134, None, 99.3811103659879, 92.7941483929963, 91.6301191980102, None, None, 92.0718855340363, 91.1538398669999, None, None, None, None, None, None, None, 98.0382411060254, None, None]"
NCCCC[C@H](N)C=O,"[None, 80.7817436060054, 87.0461659529909, 87.6542221739895, None, None, None, None, 99.2744338360075, None, 88.5986232190307, None, 91.1256019619999, None, 94.7852344499987, None, 95.0418856310284, None, None, None, None, 87.1879829870253]"
CN(C)/C=C/C(=O)C1CC1,"[76.4902095549969, None, 102.666747490039, None, 103.107886316996, None, None, None, None, None, 90.6819530990499, None, None, None, None, None, 106.555420763066, 111.636988645042, None, None, None, None, None]"
CC(=O)c1cnn(C)c1C,"[None, None, None, None, None, None, 96.8547591319814, None, 112.595194887977, None, 95.4372163010291, None, None, 114.758845920007, 93.2340322020271, None, None, 88.9412431330217, None, None]"
C=CCCOC(=O)CCC,"[None, 100.203147156017, 74.8461359749744, 93.7360394020081, 101.195238885009, None, 93.6676409210024, 85.0550798959885, 89.7306494549905, 109.487770320011, None, 105.81056758002, 85.4140150440097, None, 96.6282283830183, None, 92.5513024100387, None, 97.8543809690258, None, 100.363789460039, None, None]"
CCC(=O)NCC(=O)O,"[86.6884858230379, 88.7944060269644, None, 97.4690904429999, 91.0691261519998, 86.0239537920036, None, None, 100.538864471025, None, None, 91.9357160810234, None, 107.752080426005, 80.7942937860094, None, None]"
CC(=O)[C@H](C)NC=O,"[87.9083633189899, None, None, None, None, 102.172897907002, None, 94.8674381290408, None, None, None, 103.190717505036, None, None, 111.355864613038, 95.4234111030283]"
CCc1cccc(N)n1,"[79.8944458800341, 97.700641263986, None, None, None, None, 106.836544795034, None, None, None, None, None, 86.9482745490241, None, 113.033823679046, 110.070098672038, 112.437062620019, 96.8026758850416, None]"
N=c1cnccn1O,"[None, None, None, None, None, None, 50.147381734982, None, 105.092697284014, 105.946737032998, 111.622555938007, 121.845932565985, 78.0928675410169]"
CC(C)C1=CC(=O)OCC1,"[73.2861486009893, None, 98.4235316320157, None, None, None, None, None, None, None, None, None, None, 81.2216274150719, None, None, None, 112.412589769045, 95.0042350910522, None, None, None]"
CCCCNn1cnnc1,"[88.3068315340183, 87.9905669979608, 84.0811859279861, 73.2723434029528, 68.8220495749884, None, None, None, None, None, 100.378849676001, None, None, 95.9034554879934, None, 97.5079960010086, None, 93.1744188469993, None, 83.9161510610104, 116.916849371016, None]"
O=C(O)Cn1cnnn1,"[None, 112.912086932997, 86.9903176520249, 95.2389234569947, None, None, None, None, None, 114.86489494106, 87.2689316480349, None, 119.930147589006]"
COC(=O)NN=C(C)C,"[91.3709579810225, 98.902948508018, None, 87.4452616770177, 69.3416270269964, None, 93.8232631530376, None, 97.9290545400157, None, None, None, 86.87924855902, None, None, None, None, None]"
NNC(=O)c1ncn[nH]1,"[87.3021896250223, None, None, 112.368036630015, None, None, None, None, None, 83.8841481020199, None, 84.9283230780232, 117.354223144018, 115.877694467036]"
O=C(O)Cc1nn[nH]n1,"[None, 112.140878372018, 84.9540509469939, 107.507979425015, None, None, None, None, None, 113.688943074998, 91.281224194035, None, 113.490022722036]"
Nc1nnnn1CC(=O)O,"[120.247667142953, None, None, None, None, 77.4182953660079, None, None, 113.961281980988, None, 98.5691137200405, None, None, None, None]"
Cn1nnc(CC(=O)O)n1,"[104.113783243953, None, None, None, 107.038602692988, 84.9615810550106, None, 111.961410797972, None, None, 95.1893502460128, None, None, 90.9298191539948, None, 113.122929956964]"
Nc1nnn(CC(=O)O)n1,"[117.517375483998, None, None, None, 77.6115681380193, None, None, 111.633851100014, None, None, 98.0721265920825, None, None, None, 114.359750196052]"
Cn1nnnc1CC(=O)O,"[104.331528867045, None, None, None, None, 108.992038210049, 85.5501844970226, None, 112.52365886205, None, 96.316356410021, None, None, 89.5392592100814, None, 113.695218165017]"
Cc1nnnn1CC(=O)O,"[116.368406504974, None, None, None, None, 91.6119214369848, 87.0957391639728, None, 112.703753945024, None, 93.9230370839997, None, None, None, None, 114.684799858016]"
CCOCCCC=O,"[87.4433791499868, 87.8531425269867, 86.8271653120088, 86.7857497180064, 83.902973372008, 85.1197133230037, None, 101.248577150017, None, None, 93.6663859030413, None, 95.1604848320144, None, 98.5176579820277, None, 89.2788429750255, None, 88.6996521680253]"
O=NN1CC2CCC1CC2,"[None, 47.6461308609835, None, None, None, None, None, None, None, None, None, 89.9778880010084, None, 101.852240807991, None, None, None, None, 104.209164611997, None, None, None, None]"
CCCN1C(=O)C=CC1=O,"[None, 84.5926057630504, None, None, None, None, None, None, None, None, 99.8140915760718, None, None, 98.2748119990701, None, 95.5633456100673, None, 116.554776678074, None]"
NC(=O)CC[C@H](N)C(N)=O,"[105.734638991034, None, 91.1500748129738, None, None, None, None, 105.824372778021, None, 116.235374597025, None, 93.8207531170082, None, 97.9359571390339, None, None, 100.838186264019, None, 118.062053296014, None]"
CC1=CC[C@@H]2CNC[C@@H]2C1,"[100.884621929973, None, None, None, None, None, None, None, None, None, None, 88.316871677993, None, None, 108.332526251002, 81.6853565660068, None, None, 89.6547208660039, None, 90.6524601760174, 89.6164428169935, None, None, None, None]"
N[C@@H](C(=O)O)[C@H](O)CO,"[None, None, None, 112.539974096009, None, None, None, 96.5271994340594, 99.2405483500574, None, None, None, None, 104.873069134033, 94.1878458820445, None, 109.839802869049]"
C[C@@H](O)[C@H](NO)C(=O)O,"[None, None, None, None, 65.1222565110197, None, None, 110.935433582994, 100.819988503136, None, None, None, 106.205898250021, None, 84.6591217171321, 71.8064823789798, None]"
CNC[C@H](O)c1ccc[nH]1,"[83.9111309889875, 86.8095950600175, None, None, None, None, None, None, None, None, 92.665509048, None, None, 94.1056422030023, 90.7233686930167, None, None, None, 117.33539787403, 117.403796355, 117.954749257, 93.4975859820037]"
C/C(C(=O)O)=C(/C)C(=O)O,"[None, None, None, None, None, None, None, None, None, 84.2349256330617, None, None, 114.502822248047, None, None, None, None]"
Cc1ccc(C#N)c(C)c1,"[103.44925121299, None, None, None, None, None, None, 105.765386931992, None, None, 89.3095909160192, None, None, None, 112.518638790027, 89.9276872810281, None, None, 111.465678688046]"
C#Cc1ccccc1C#C,"[None, 138.911039821024, None, None, None, None, None, None, None, None, 130.378172439023, 112.46090796203, 111.535332187013, None, None, None]"
CC(=O)/C=C/n1cncn1,"[None, None, 99.6647444339852, None, 111.906817514967, None, None, None, None, None, 94.4834026210117, None, None, 113.104104687012, None, 117.379951013024, 116.805780278011]"
NCc1nc(N)n[nH]1,"[None, None, None, None, 114.36853532203, None, None, None, None, None, 79.6741902210194, None, 97.1823188300462, None, 91.7813488670208]"
NCCCC1=CCC=CC1,"[87.0179280480266, 80.9323457660175, 75.7723392589901, 99.3716977310117, None, None, None, None, None, None, 98.2710469450083, None, 90.7139560580048, None, 96.9269226670132, None, 85.9768906170154, None, 108.669498584008, 74.6842386530264, None, 108.352606539023, 108.407827331026, 75.7748492950195, None]"
Cn1cnc2ncnc-2c1,"[81.2712006260181, None, None, None, None, None, None, None, None, None, None, 94.8548879490369, None, None, 107.86942460903, 112.001571374013, 112.265752663024]"
OCCC1=CCC1,"[96.8610342220013, 73.4530659949959, 104.425655217021, None, None, None, None, 104.121313352005, 93.405969668021, None, 85.4660982910209, None, 109.571856526012, 91.0308481030251, None, 91.4443765340155, None]"
C=C1CC[C@H](O)C1,"[None, None, None, None, None, None, None, 110.509982481034, None, 84.2920289520245, None, 98.3093249940187, None, None, 102.974226900012, 84.3830177570445, None]"
O[C@@H]1CCC12CC2,"[None, None, None, None, None, None, None, None, 101.141900620001, None, 98.065851502027, None, 96.022054689015, None, None, None, None, None]"
CC1=C(O)C(=O)[C@H](C)C1,"[108.294248202028, None, 119.778917919996, None, None, None, None, None, None, 82.7188638890014, None, None, 89.600127582999, None, 100.811203377016, None, None, 80.8808900280047, None]"
CCC1=C(O)C(=O)CC1,"[71.1927785769598, 106.025803166976, None, 119.948972858994, None, None, None, None, None, 100.191224485011, None, None, None, None, 89.9057244660122, 91.448141588006, None, 80.3374672340213, None]"
C[C@H](O)CN1CO[C@H](C)C1,"[None, None, None, 79.3340803429864, None, None, None, None, None, None, 101.538486307999, None, None, None, 106.952633959991, 94.5091304900181, None, 90.6091620550197, None, None, 101.445614976019, None, None, 91.8867703790043, None]"
CCN(CC)N(C)C,"[81.7681877540474, 62.7810204319739, None, None, 56.0836168750114, 65.675091940015, None, 99.1796799770327, None, None, 90.1742983180119, None, None, None, None, None, None, 90.9247990820432, None, None, None, None, None]"
CC(=O)CCCCO,"[87.8744778329685, None, 87.5506831890013, 85.4736283990019, 91.6426693780142, 89.2135820390119, 97.8317906450115, 95.0638484460086, None, None, 88.6914945510102, None, 97.0787798450222, None, 98.0972269520191, None, 92.9503981340298, None, 104.403064893007]"
CC1(C)CN=CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 86.7907697899937, None, None]"
N#CCC1CC=CC1,"[None, None, 79.5882214880225, None, None, None, None, None, 92.0687479890086, None, 94.5693713540087, None, None, None, None, None, None]"
O=C(CO)OO,"[None, None, 90.4893078360013, 83.6049065969759, None, 82.3065904760078, None, 107.048015327999, 97.6284777289898]"
CCC(C)(C#N)CC,"[None, 77.9604631419945, 80.0212026979994, None, None, None, None, None, None, None, None, None, 100.383869748024, None, None, None, None, None, None, None]"
C=CCCCC(C)=O,"[None, 100.108393297114, 75.3688509720814, 84.22990556111, 84.4758890890954, 85.3562842161198, None, 109.566208945098, None, 105.542621237126, 84.9258130421009, None, 97.6592256701262, None, 90.5313509391091, None, 95.0494157391164, None, None]"
CCC#CCCC=O,"[78.9142768219762, 123.791210465996, None, 123.825723461016, 71.3810312770195, 85.3148686220103, None, 101.785724854016, None, None, 87.3724706330232, None, 87.9980971060131, None, 90.0795444590371, None, 89.4118748830106]"
C=CC[C@@H]1CCCC[C@@H]1O,"[None, 99.2141929720526, None, None, None, None, None, None, None, None, 109.16523069404, None, 106.380973261043, 84.9371082040367, None, None, 99.369187695018, None, 98.2591242740384, None, 97.5908271890492, None, 98.6776727770518, None, None, 104.374826988043]"
C/C(N)=C1\C=CC=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 92.1371464700142, None, None, 92.5519299190014, None, None, 112.505461100989, 109.177780874008, 113.096574578995]"
CCOCc1ccccn1,"[87.6510846289618, 85.1573638629799, 75.9505518149682, 95.3198721180043, None, None, None, None, None, None, 101.19712141204, None, None, 93.7711799059907, None, 82.4603301810121, None, 112.620922757019, 110.192462927015, 112.51926629899, 105.986897609039]"
COc1c[nH]c(C)c1C,"[None, 104.637125749987, None, None, None, 110.306042055978, None, 110.397658369961, None, 96.2598806000209, None, None, 115.02239970002, 87.4647144560043, 85.6907465130244, None, None, 89.0516847169926, None, None]"
Cn1cccc1CC(=O)O,"[None, None, None, None, None, None, 79.9590793070492, None, 111.608123231008, None, 93.4862908200323, None, None, 117.764614030016, 117.638484721013, 117.369910869014, 77.6623963670336, None, None]"
O=C1OCCN1C[C@@H]1CO1,"[None, None, None, None, None, 92.0386275569776, None, None, None, None, None, 95.1209517649715, None, 92.485413964991, None, 92.4339582269782, None, None, 103.640013949007, None]"
C1=CNCCN=C1,"[None, None, None, None, None, None, None, 110.065078600015, 106.74304595402, 88.476886473017, 89.5674971150101, None, 80.4479088179922, None, 98.6757902499852]"
CCc1ccc(C=O)nc1,"[77.949167980023, 103.009367403995, None, None, None, 94.9370916280077, None, None, None, None, 100.501841440012, None, None, 85.9323374780208, None, 110.474214468053, 113.727848633042, 92.5186719420141, 106.212800849039]"
OCCCC[C@@H]1CO1,"[94.6572226140009, 85.281610645023, 88.0162948670028, 84.883769938993, None, None, None, None, 103.468076483014, 92.1747970100262, None, 93.5810446790071, None, 92.9980888180164, None, 93.5132737070355, None, None, 102.295889671012, None]"
OCCC[C@@H]1CO1,"[95.0713785540253, 86.2027938570157, 86.777592101027, None, None, None, None, 102.163485272026, 90.9323291900242, None, 95.9649513700165, None, 93.8577761480218, None, None, 102.711928138032, None]"
COCCC(=O)NN,"[85.5552045689742, 87.3467427640168, None, 92.0649829349824, None, 84.2725761730023, None, 96.1983847179978, None, None, 93.8527560760344, None, None, None, 82.7000386190132, 88.048297826029, None]"
CC(C)N1CCNC1=O,"[83.0765440189901, None, 90.5777866049562, None, None, None, None, None, None, None, None, None, 93.271055233005, None, None, None, None, None, 91.2260034020318, None, 103.371440097008]"
N[C@H](CO)CCCO,"[None, None, 96.3383192250012, None, 90.7936497010176, 86.7757095740317, 96.332044135017, 102.245688951032, None, None, 93.9926905830378, None, 102.756481277027, 96.3395742430337, None, 97.771549781021, None, 91.7744462680382, None, 106.195858106046]"
OC1CC[C@H]2C[C@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.9930604579967, None, 95.3763479280044, None, None, 107.143396696008, None, None, 95.0594558830197, None, 98.0031006020071, None]"
CC(=O)Oc1ocnc1C,"[None, None, None, 111.187064692001, None, None, None, None, 111.709152180038, None, 97.1107828040128, None, None, 116.746166923019, 90.9317016810614, None, None]"
CCCCC#CCCC=O,"[89.5078837599822, 89.5637320609839, 77.8355888509887, 124.320828061978, None, 123.806270681993, 71.5931293189834, 85.3286738200468, None, 100.018659510019, None, None, 97.8267705730242, None, 98.7128132810344, None, 87.9654666380241, None, 88.0162948670385, None, 90.1203325440411, None, 89.4150124280384]"
NC(=O)CNCC(N)=O,"[102.898925820024, None, 80.4673615970144, None, None, None, None, None, 109.609507066024, None, 83.8333198730055, None, 91.7819763760192, None, None, None, None]"
C/N=C/C=C/NC,"[None, None, None, None, 103.06584321403, 70.2358273520216, None, None, None, 95.4685917510212, None, 105.706401086034, None, None, None, None]"
C[C@]1(OO)CCCCC1=O,"[None, None, 41.1056045539816, None, None, None, None, None, None, None, None, None, None, None, 96.3696946749933, None, 94.6459274519937, None, 95.2200981870065, None, 87.642927012018, None]"
C[C@H](O)CCCCC(=O)O,"[None, None, None, 89.0893352569332, 87.4251813889971, 85.6612535899919, 95.4604341339705, None, 111.653931387999, 100.749079985994, None, None, None, 103.572870485999, 97.1383932000144, None, 95.7428131840066, None, 93.7994178109908, None, 91.2918918470081, None, 110.269019025]"
C=C(CC)CC(=O)O,"[None, 98.2039034819995, 77.592115358997, 92.7734405959772, 81.5818175809829, None, 110.741533301984, 110.351850213005, None, 85.0500598240012, None, 99.5561853770096, None, None, 82.2124641260315, None, 111.585532907029]"
C/C=C/C(OC)OC,"[101.771919656016, None, 96.9871635310038, 74.257532532998, None, None, None, 87.3793732320414, None, None, 106.251706407012, 110.058803510031, 81.8591765590317, None, None, None, None, None, None]"
O=C1CCC(=O)OCCO1,"[None, None, None, None, None, None, None, None, None, None, 96.8804870010235, None, None, None, 103.265391076026, None, None, None]"
N#CC=C1C=CNC=C1,"[None, None, None, None, None, None, None, None, None, None, 114.686682385011, 112.962915162011, 74.6616483290121, None, None]"
CCCC1=CC(=O)OC1,"[90.3041926810049, 76.1802201089948, 107.957275869022, None, None, None, None, None, None, 99.9383383580078, None, None, 97.7558620560249, None, 85.2019170020101, None, 118.444206277012, 80.8118640380363, None]"
C=C[C@@H]1CCC(=O)O1,"[None, None, None, None, None, None, None, None, 110.573988399015, None, 107.866914573036, None, 98.9675819350332, None, 94.7293861490327, None]"
CO[C@@H]1CCC(=O)O1,"[87.2519889049707, None, None, None, None, None, None, None, 96.9601806440006, None, None, None, 99.4633140449944, None, 94.148940324, None]"
N#C/C=C1/C=CC=CN1,"[None, None, None, None, None, None, None, None, None, None, 113.495042794023, 110.83816968799, 115.426515495998, 112.881966501002, 76.701680087998]"
C=C[C@H](O)CCCCCC,"[None, None, None, None, 89.204169404, 86.790769789958, None, None, None, 109.507850607996, None, 107.501076825997, None, 104.304545980006, 98.3563881690068, None, 96.2291326589915, None, 97.3184882829877, None, 97.3586488589933, None, 97.0863099530032, None, 100.141023764995, None, None]"
CC1CCN(C=O)CC1,"[91.5692508249856, None, None, None, 97.4195172319823, None, None, None, None, 100.606635443033, None, None, 95.6756697210334, None, None, None, None, 92.833053951005, None, None, None, None]"
CCCNC(C)C,"[89.4143849190043, 79.6892504369814, 82.9366095120223, 82.497980721024, 81.6426859540076, None, 100.119060950051, None, None, 97.3147232290329, None, 89.9352173890448, None, 93.5289614320315, 89.5649870790521, None, None, None, None, None, None]"
O=C(O)n1cccc1,"[None, 112.831138271987, 93.7485895820121, None, None, None, None, None, None, 119.867396689022, 117.623424505016, None, None]"
C=C/N=C/C,"[None, 90.6367724510035, None, None, 112.288970496001, None, 103.919882962996, 96.9231576130049, 85.3845221210128, None, None]"
CC1C[C@H](C)N[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.493056313998, None, None, None, 99.31584943001, None, None, 100.806183305028, None, None, 95.0142752350268, None, 100.815595940004, None, None, 99.3089468310274, None]"
O=CCN1CCOCC1,"[None, 76.2297933200479, 73.2836385649956, None, None, None, None, None, None, 88.1656420090181, 76.5730407430374, None, 93.4724856220314, None, 95.7948964310178, None, None, None, None, None]"
COC(C)(C)C=C(C)C,"[None, 72.7420982980074, 74.8009553269814, None, 93.2547399990105, None, None, None, 93.9073493590393, None, None, None, None, None, None, None, None, 106.338930158006, 87.5902162560085, None, None, None, None, None]"
CC(C)(C)NC(C)(C)C,"[78.3695990099603, None, None, 74.7087115040003, None, None, None, None, 98.9198912510109, None, None, None, None, None, None, None, None, 95.6399017080167, None, None, None, None, None, None, None, None, None]"
CC[C@]1(C)CC(C)=NN1,"[89.4350927159877, None, None, None, None, 105.141015476999, None, None, None, 99.3522449520251, None, None, 97.713818953024, None, 100.272800655019, None, None, 80.8457495240221, None, 84.1520944450211, None, None, 86.1099225250005]"
C=C(CCO)C(=O)O,"[None, 104.804670653028, 75.210718704017, None, 102.885120622023, None, None, 109.96028459703, None, 87.3812557590367, None, 91.4148836110186, None, 107.448993579022, 112.596449906045]"
COC(C)(OC)C(C)=O,"[None, 73.5704101780207, 72.7715912210043, None, None, 77.6159607010438, 85.317378658004, None, None, None, None, 100.825636084015, None, None, None, None, None, 94.011515853026, None, None]"
Cc1cc(C(=O)O)co1,"[113.358873341046, None, None, 115.506209139046, None, None, None, None, None, 87.9817818720543, None, None, 119.507834032038, 113.239646631026, 118.311174369063]"
CCc1cc(C(C)=O)co1,"[76.3728653720078, 110.928530983976, None, None, 104.753214914979, 85.1360285569981, None, None, None, None, 101.07789470202, None, None, 84.5392674980067, None, 118.09970383599, 95.1611123410128, None, None, 116.49139826902]"
CC(=O)c1coc(C)c1,"[None, None, 104.772667693966, None, None, None, 113.049511403971, None, None, 95.1793101020025, None, None, 116.584269601, 87.6636348090014, None, None, 118.147394520013]"
CCC12CN1C2,"[85.2897682620024, 98.4367093209824, None, None, None, None, None, 100.641775946997, None, None, None, None, None, None, None, None]"
C=C=C=C=C=C=C=C=C,"[None, None, None, None, None, None, None, None, 68.9858294240386, None, None, None]"
C1CC1[C@@H]1CO1,"[None, None, None, None, None, None, None, None, None, None, None, 103.987653934986, None, 102.582661284002, None]"
O=C1CCC[C@H](CO)C1,"[None, None, None, None, None, None, 95.7905038679932, None, None, 89.5825573310077, None, 97.2174593339931, None, 98.3902736549926, None, None, 93.9123694309909, None, 102.510497749006, 90.7472140349922, None]"
C=CCn1ccccc1=O,"[None, 92.6950019709969, 69.6315361850135, None, None, None, None, None, None, None, 108.559684509, None, 106.687197653019, 81.2799857519959, None, 110.231368485024, 114.180282622005, 108.90481445902, 113.461784817]"
Nc1ncnc2nonc12,"[115.887107102012, None, None, None, None, None, None, None, None, None, None, 107.221207812026, None, 106.726730720026]"
N#CN1CCN(C#N)CC1,"[None, None, None, None, None, None, None, None, None, None, 94.9113637590369, None, None, None, None, None, None, None]"
CCC[C@H](O)C(C)(C)CO,"[87.8186295320025, 87.4327114969781, None, None, None, 87.0116529579711, None, 83.796296841992, 96.9156275049704, 99.9672037720063, None, None, 95.4892995480046, None, 98.1719005230089, None, None, 104.206654576004, None, None, None, None, None, None, 91.9325785359957, None, 103.348849772994]"
CC(C)C(=N)N,"[81.0798103810019, None, 92.4847864559926, None, 98.6858303939955, None, None, None, 88.7956610450326, None, None, None, None, 101.799530052017, None]"
CCC(=CO)CC,"[73.816393706006, 97.2758176709884, None, 109.08616455999, None, None, 99.5768931740286, None, None, 83.3269201100356, None, None, 77.5732900890446, None, None, None, None, None]"
C#C[C@@H]1CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 131.566674485019, None, 97.2080466990169, None, 95.2527286549955, None, 96.8227561729909, None, None, 105.702636032008]"
CCCN=C(C)C,"[90.1655131919984, 75.5746739240255, 73.8452591200045, None, 87.6887351690451, None, 100.142278783028, None, None, 98.0106307100237, None, 83.7831191530253, None, 90.8494980020193, None, None, None, None, None]"
CCCC(C)(C)[C@H](C)O,"[87.8330622389661, 85.5828149649759, 82.6077947959964, 84.6854770949943, None, None, None, None, 100.121570986009, None, None, 95.7459507289987, None, 95.7930139040225, None, None, None, None, None, None, None, None, 99.4520188830229, None, None, 103.020662566002]"
N#CCC1(CC#N)COC1,"[None, None, 84.708694928007, None, None, None, None, None, None, None, 92.6278585080237, None, None, None, 94.7413088200383, None, None, None]"
CC/C=C(/C#N)CC,"[72.340492537987, 101.097347481007, None, None, None, 94.9471317719823, 77.4145303120174, None, None, None, 79.4056163690198, None, 105.996310244051, 84.3779976850215, None, 101.02141889202, None, None]"
CN(CO)CO,"[None, None, 92.2902586659844, None, None, 93.4147547939989, None, None, 91.2366710550048, None, 100.638010892989, None, None, None]"
N#C/C=C/C1=CCCCC1,"[None, None, None, 118.895385248015, None, None, None, None, None, None, 105.151683130008, 109.009608462005, 108.386492025009, 76.367217791022, None, 97.6516955620025, None, 97.3950443810085, None, 87.2814818280032, None]"
N#C/C=C/C1CCCCC1,"[None, None, None, 102.68620026899, None, None, None, None, None, None, 105.44723986901, 107.530569748994, 78.8734887370078, None, None, None, None, 97.7006412640216, None, None, None, None, None]"
COCCNC(N)=O,"[85.8024431149564, 87.989939488998, 82.6768207860005, None, 98.4015688169998, 102.607134135011, None, 95.5049872730363, None, None, 95.9153781590346, None, 93.1449259240024, None, 104.436950378993, 110.444094036022, None]"
CCOCCNC(N)=O,"[87.6448095390133, 87.1120543979673, 88.1505817930205, 82.5601041120098, None, 98.3595257139989, 102.396291111009, None, 101.269912456035, None, None, 93.8031828650169, None, 95.8231343359821, None, 93.1141779830087, None, 104.380474569028, 107.878837244006, None]"
COC(=O)CCCN(C)C,"[94.2273789489803, 101.095464954011, None, 95.32551969899, 85.7334171249524, 81.3013210580133, 80.4598314889977, 79.457699616031, None, 98.1317399470033, None, None, 93.7805925410026, None, 97.1013701690008, None, 91.6225890900293, None, 91.2561238340271, None, None, None, None, None]"
C[C@@H]1CCCN1CC(=O)O,"[None, None, None, None, None, 74.4834357729984, None, None, 111.599965613993, None, 99.957163627996, None, None, None, 96.1117884760024, None, 96.1030033500246, None, 91.1827052809984, None, 86.8547757080104, None, None]"
O=C1C[C@@H]2CC[C@@H]2C(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, 91.4035884490115, None, None, 99.078023519004, None, 97.9924329489983, None, None]"
O=C1NC(=O)[C@@H]2COC=C12,"[None, None, None, None, None, None, None, None, None, None, None, 121.224698656019, None, 94.9634470060481, None, 114.336532363039]"
CC(=O)c1cnccn1,"[None, None, 93.5208038150165, None, None, None, None, None, None, 94.1119172930222, None, None, 108.368921773017, 107.023542477026, 107.267643478016]"
CO[C@@H]1C=C(C)[C@H](OC)O1,"[84.4445136389962, None, None, None, 109.820350089991, None, None, 84.528599844998, None, None, 96.1563416149969, None, None, None, 115.678774114003, 88.9337130250051, None, None, None, 96.2341527310145, None, None]"
COC(=O)[C@@H]1CCNC1=O,"[93.4360901000163, 102.029198346008, None, None, None, None, None, None, None, None, 98.5634661390547, None, None, None, 98.0112582190221, None, 92.3730898540606, None, 109.733753848032]"
C=C(C)c1ncc(C)o1,"[None, None, 120.484865544997, None, None, None, 114.180910130968, None, None, 110.158577440993, None, 88.3670723980089, None, None, 116.798250169995, 86.3402183279898, None, None]"
C[C@H](CCN)C(=O)O,"[None, None, 83.572903638021, 88.0137848310448, None, None, 111.497681647001, 100.892152038025, None, None, None, 96.3326716440155, None, 92.0700030070411, None, 99.6622343980272, None, 113.943084220034]"
O=CCCCCCCO,"[None, 86.6903683499975, 84.3190118389921, 90.4535398230202, 88.9462632050091, 89.7827327020017, 87.8958131390216, 97.1973790460081, 90.2778373030358, 87.3028171340207, None, 96.5711250640198, None, 95.0293354510245, None, 95.596603587019, None, 96.52468939803, None, 93.1744188470349, None, None]"
O=CCCCCCCCO,"[None, 84.3886653380302, 81.9972285390042, 87.9265610800153, 87.9999796330083, 86.0641143680092, 87.8845179770145, 85.5828149650116, 94.8624180570178, 88.3871526860296, 89.4325826800297, None, 93.5220588330133, None, 91.8459822940359, None, 93.6870937000247, None, 92.4734912940211, None, 97.0725047550024, None, 90.3794937610288, None, 103.968201156035]"
COC(=O)C1=C(C)C1(C)C,"[None, None, None, 100.106510770011, None, 102.122697186986, None, 76.8767550990197, None, None, 97.6435379450231, None, None, 84.6879871310236, None, None, None, None, None, None, None, None]"
CCOCC=O,"[87.9177759540019, 86.2184815819761, 76.5259775680136, 78.7241415950282, None, 101.429299742024, None, None, 93.7943977390034, None, 79.8555403220253, None, 87.1321346860236]"
CCCCC/C(C)=N/C,"[89.0974928739483, 87.8889105399677, 87.7621537220024, 78.1556184409655, 85.7528699039746, 87.3228974220057, None, 72.9190558359887, 99.7394180050107, None, None, 96.9369628109879, None, 97.578904518008, None, 95.8237618450162, None, 86.6288724680101, None, 91.5159125600132, None, None, 86.0314839000202, None, None]"
O=C(O)NC1CC1,"[None, 111.411712914004, 100.13537618401, None, None, None, None, 111.54913738505, 101.674028252049, 101.161353399023, None, None, None, None]"
NC(=O)COCC(=O)O,"[100.703271829003, None, 84.5436600609956, None, 76.9871966829548, 87.4716170550225, None, 109.972834776999, 115.084523091005, None, 87.2419487609603, None, 84.7494830129753, None, None]"
NC(=O)COCC(N)=O,"[104.564334706028, None, 84.5436600609956, None, None, None, None, None, 114.813439203012, None, 89.0617248610386, None, None, None, None, None]"
C[C@H](C=O)CCO,"[None, None, None, None, 87.1471949020212, 95.5608355740023, 100.371947077019, None, None, None, 88.1706620810054, 96.6702714860192, None, 90.831927750028, None, 104.593200120026]"
CCOC(=O)C(N)=C(C)C,"[89.9760054740131, 77.7828780950148, None, None, 98.6751627410224, None, None, None, None, 101.526563637029, None, None, 95.976874041022, None, 85.3820120850192, None, 77.9497954890214, None, None, None, None, None]"
CCOCC=C(C)C,"[87.3116022599628, 86.0691344399608, 69.4407734489958, 95.343089951017, None, 97.5167811269508, None, 100.811830886014, None, None, 93.576024606984, None, None, None, 107.927155436991, 86.9187816260272, None, None, None, None, None]"
CC(=O)O[C@H](C)C=O,"[96.5428871590911, None, 100.563337322071, None, None, None, None, 97.1772987581302, None, None, None, 101.444987467128, None, None, 90.2194789661118]"
CC(=O)OC(C)(C)C=O,"[95.4817694400236, None, 99.0240577449976, 78.6864910549806, 77.0135520609953, None, 79.7400786658888, None, 97.4377149930077, None, None, None, None, None, None, None, None, 88.3350694390184]"
Nc1ccc2cc[nH]c2n1,"[106.850977502033, None, None, None, None, None, None, None, None, None, None, 92.8845096890178, None, 112.778427516014, 110.698235181022, 117.622169487019, 117.519258011029, 93.5377465580094]"
CCCC/C=C/CO,"[89.1671463730221, 87.9353462059932, 74.4093897109713, 99.9170030519903, None, 96.7706729259797, 81.2103322529934, 100.149808891009, None, None, 96.9990862020094, None, 97.607142423008, None, 83.8722254310143, None, 106.091064103026, 108.023791822997, 80.8771249740143, None, 103.394657930021]"
CCCCCC/C=C/CO,"[89.2292697639723, 87.5444080989814, 87.7050504030039, 88.0815558030164, 74.3372261759751, 99.9684587900031, None, 97.4879157129523, 81.222254923999, 100.102745716021, None, None, 97.0649746470214, None, 97.3128407020376, None, 96.8340513350337, None, 97.5782770090096, None, 83.8772455030017, None, 106.134362224023, 108.08152265103, 80.9204230950119, None, 103.42477836198]"
CC(=O)[C@H](C)CN(C)C,"[84.2355531419888, None, None, None, None, 79.0278559510105, 78.9945979740231, None, 94.6980106990406, None, None, None, 99.9741063710245, None, None, 89.2204846380301, None, 91.4268062820242, None, None, None, None, None]"
OC1(C2CC2)CCNCC1,"[95.9210257399847, 92.6560964129881, None, None, None, None, None, None, None, None, None, None, 104.111900716993, None, None, None, None, None, None, None, None, 94.1376451620286, None, None, None, None]"
N/C=C1\C(=O)CCOC1=O,"[125.749666055045, None, None, None, None, None, None, None, None, None, 106.165110165053, None, 110.449114108009, 92.7458302000469, None, 95.213195588024, None]"
O=CC(=O)c1ccccn1,"[None, 71.6816080880097, None, None, None, None, None, None, None, None, 76.5008772080413, 114.188440239021, 110.661839659043, 112.243789848044, 106.722338157037]"
O=C1CCC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 92.0091346340164, None, 84.0617331490352, None, 86.8296753480381, None, 97.4088495790093, None, 97.4452451010244, None, 82.8224028740253, None]"
O=C1CCCC2=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 91.1111692550007, None, 97.0028512559999, None, 82.2049340180148, None, 86.7857497180064, None, 95.2495911100034, None, 80.0726584360122, None]"
C=C(OCC)C(=O)OCC,"[None, 102.383740931005, 68.3664780409972, 89.6823312619698, 101.097974990005, None, None, 93.7372944199692, None, 115.506209139011, None, 95.3330498070067, None, 101.592452082005, None, None, 95.88274769101, None, 101.508993385002, None, None]"
CC1=CCOC1=O,"[112.409452224018, None, None, None, None, None, None, 89.5555744440402, None, None, None, 78.5685193630287, None]"
CC(C)(C)C=C(C#N)C#N,"[64.8718804200454, None, None, 101.960799865002, None, None, None, None, None, 100.219462390011, None, None, None, None, None, None, None, None, 107.252583262018]"
Cc1ncncc1CCN,"[99.252471020956, None, None, None, None, None, None, 70.7918003259377, 86.4883104520083, None, 91.7556209980144, None, None, 107.01161980602, 105.182431071001, 88.4517861130091, None, 88.8860223410185, None, 99.1213216400017, None]"
C#CC[C@H](O)CCC,"[None, 126.860356984987, None, None, None, 89.1646363369928, 89.4583105490004, 131.705353974025, 90.3512558560288, None, None, 105.193726233008, None, None, 97.2093017170137, None, 100.139141238, None, None]"
C#CC[C@](C)(O)CCCC,"[None, 126.664574177018, None, None, None, None, 88.4015853929931, 86.653345318984, None, 131.625660331012, 90.0751518960125, None, 101.649555401039, None, None, 104.842948702038, 97.3850042370338, None, 96.5805376990317, None, 97.2237344240129, None, 100.156711490027, None, None]"
CCC[C@H](C)C(CO)CO,"[88.4097430100082, 86.5686316039838, None, None, None, 84.0090223930257, None, None, None, 99.5191623460317, None, None, 96.1902271010184, None, 96.6332484550056, None, None, 98.8947908910386, None, None, 94.5762739530269, None, None, None, None, None, None]"
O=C(O)C(=O)CCO,"[None, None, 83.1631402609854, None, None, 78.3645789380086, 94.4175141759997, None, 88.3262843130049, None, 93.512018689003, None, 109.659707786005]"
C=C=C(OC)[C@H](C)O,"[None, None, None, 55.7598222310085, None, None, None, None, None, 91.2642814510065, None, None, None, 99.8780974940172, None, None, 103.348849773029]"
C/C=C(\CC)C(=O)OCC,"[101.946994666966, None, 100.953020410943, 76.6433217510026, 102.491044969983, None, None, 93.7310193299851, 89.6961364600063, 83.7304083970157, None, None, 106.370933116997, 87.422043844005, None, 100.51690165601, None, None, 96.1105334580056, None, 101.468832808996, None, None]"
CN(C)NCCCN,"[63.1914113180078, None, 60.8137797170183, 64.1627952500166, 80.6863622379965, 80.8865376090261, 86.4236770250288, 92.8518792210289, None, None, None, None, None, 77.6900067629996, 90.0582091530196, None, 97.6109074770342, None, 90.4020840850431, None, 97.3115856840408, None]"
Cc1nccn1CCCO,"[109.78081702302, None, None, None, None, None, 85.2332924520023, 88.6306261779856, 97.3435886429957, None, 89.396814667013, None, None, 115.120291104022, 118.129196759023, 94.019045961007, None, 99.5254374360159, None, 95.0845562430277, None, 106.254843952005]"
C[C@@H]1CC[C@@H]2CNCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 100.073252792988, None, None, None, 96.4192678860108, None, 97.1553359430073, None, None, 92.1741695009921, None, 94.6816954650104, 91.4588092410147, None, 92.3448519489892, None]"
C/C=C/OC1COC1,"[104.235519990002, None, 98.0319660159699, 64.0812190800085, None, None, None, None, 85.0293520270178, None, None, 109.000195826993, 106.515260186989, 96.3615370580139, None, None, None, None]"
C1CCNOCC1,"[None, None, None, None, None, None, None, 98.2327688960336, None, 97.8951690540299, None, 92.2475880540207, None, 88.4480210590186, 94.6302397270333, None, 95.7836012690463, None]"
CC(=O)C(C)(N=O)C(C)=O,"[None, None, 41.3333903210129, 56.121267415059, 23.7794535550305, None, None, None, None, None, None, None, 102.370563242074, None, None, None, None, None]"
OCCc1cc[nH]c1,"[97.2758176709528, 77.6542387500185, 109.465179996032, None, None, None, None, None, None, 93.872208855021, None, 90.0619742070101, None, 117.224328781025, 117.506080322027, 95.2401784750272, 118.141119430029]"
OCCc1ccc[nH]1,"[97.3354310259449, 75.0500763999945, 111.704759617013, None, None, None, None, None, 103.946865850017, 93.2472098910295, None, 84.9596985280153, None, 117.380578522023, 117.427641697011, 117.678645297019, 90.8978161950043]"
COc1ccc(C=O)nc1,"[71.2279190810137, 103.670761890001, None, None, None, 96.2485854379781, None, None, None, None, 97.2569924010003, None, None, 113.030686134019, 113.336283016996, 92.4019552680234, 107.447111052026]"
C[C@]1(N)CC=CCC1,"[None, None, None, None, None, None, None, None, 100.728999698009, None, None, 99.9797539520103, None, 84.3585449059993, None, 107.742040281995, 108.259107698009, 83.3495104340143, None, 98.0915793709977, None]"
CC1(C)OC[C@H](CN)O1,"[86.6445601930061, None, None, None, None, None, 88.5565801160298, None, None, None, None, None, None, None, None, 93.2490924180247, None, None, 89.3648117080224, None, 98.9945648220364, None]"
C=C1COC(=O)C1,"[None, None, None, None, None, None, None, 110.459781761018, None, 82.0003660839963, None, 80.5068946639859, None]"
C[C@@H]1OC[C@H](CN(C)C)O1,"[None, None, None, None, None, 80.2565185730117, 77.7414625010124, None, None, None, 102.505477676983, None, None, None, 93.5672394810062, None, None, 90.0362463380037, None, 91.1362696150086, None, None, None, None, None]"
C=C[C@H](OC(C)=O)N1CC1,"[None, None, None, 101.301915414989, 94.8548879490012, None, None, None, None, None, 109.682925619017, None, 108.984508102033, None, 97.3956718900069, None, None, 105.062576852018, None, None, None]"
C[C@@H]1C=CCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.475864225034, None, None, None, 107.853736884034, 107.870052118029, 83.0545812040098, None, 97.2413046760042, None, None, 98.8659254770045, None]"
ON=C1COC1,"[61.4475638069876, None, None, None, None, None, 84.3014415870008, 83.02571578994, None, None, None]"
C1=C(C2CC2)C1,"[None, 111.729859977003, None, None, None, None, None, 108.832023415008, None, None, None, None, None, 97.6052598959949, None]"
O=CNc1ccncc1,"[None, 92.3881500699869, None, None, None, None, None, None, None, 92.7891283210089, 104.311448579024, 112.662338351021, 106.195858106011, None, None]"
O/N=C/c1cccc(O)c1,"[64.4163088860185, None, 114.883720211013, None, None, None, None, 113.463667343996, None, None, 82.1139452130305, 103.993929025041, 112.595194888012, 111.24228548404, 112.510481173012, 89.3792444150217, 113.076494291046]"
Cn1[nH]c(N)nc1=O,"[71.8598206439878, None, None, 116.666473280006, None, None, None, None, 94.3045625559995, None, None, 70.538286690007, 97.700641263986, None]"
CC(C)(C#N)CCC#N,"[79.2713294430378, None, None, None, 77.9397553450467, 83.2177335439903, None, None, None, None, None, None, None, None, 99.4608040090364, None, 91.1030116380213, None]"
CCOCOC,"[87.9830368900511, 85.4736283990375, 89.1966392960547, 88.9192803180772, 84.1847249130814, 101.208416574083, None, None, 94.1276050180896, None, 95.7221053870232, None, 95.8268993900796, None, None]"
O=C(O)[C@@H]1NC[C@@H]2C[C@@H]21,"[None, 111.465051178977, None, None, None, None, None, None, None, None, None, None, 94.4702249320093, 91.6916150799976, None, None, 107.876954717011, None, None]"
Cc1cc(N)c(C)cn1,"[99.5335950529953, None, None, None, None, 105.644277694977, None, None, None, 91.4437490250171, None, None, 112.346073814999, None, None, 89.9546701679243, None, None, 105.189961179018]"
Cc1cc(=O)c(C)c[nH]1,"[105.152310639042, None, None, None, None, 108.42602509198, None, None, None, 91.5905861310387, None, None, 114.573730765011, 89.544279282033, None, None, 111.230362813034, 90.7829820480445]"
O=C1C[C@H](C(=O)O)CCN1,"[None, None, None, None, None, 111.539724749966, None, None, None, None, 93.6262253270357, None, None, 112.548759221987, 98.6287270750326, None, 89.3441039110034, None, 107.745177826987]"
CC#C[C@H](O)CCCC,"[126.293088848993, None, None, None, None, 89.8655638900066, 86.9081139729828, 89.3064533709914, 90.4560498590139, None, None, None, 104.938330070011, 98.5113828920079, None, 96.6520737250295, None, 97.1641210690208, None, 100.126591057996, None, None]"
O=C(O)C1C2CC1C2,"[None, 110.93919863702, 99.2148204810154, None, None, None, None, None, None, 111.466306197009, 96.5623399380063, None, None, None, None, None, None]"
NC12CC(C1)C2,"[97.4559127539975, None, None, None, None, None, None, 99.0692383930084, None, 105.361898645012, None, 106.662097293011, None, None, None, None]"
CCC(C(C)=O)=C(C)C,"[75.0074057880309, None, None, 78.8251705440228, None, None, 91.6715347920483, None, 99.3440873350457, None, None, 84.6917521850141, None, 94.0221835060347, None, None, 83.6607548980132, None, None, None, None, None]"
OCC12CC(C1)C2,"[None, 93.2578775439669, None, None, None, None, None, None, 104.036599637005, None, None, 104.872441624999, None, None, None, None, None, None]"
OC12CC(C1)C2,"[106.82399461503, None, None, None, None, None, None, 101.527818655025, 105.44974990504, None, 107.775925768052, None, None, None, None]"
OC1C2CC1C2,"[104.247442661008, None, None, None, None, None, None, 98.844590170987, 100.141651273994, None, None, None, None, None, None]"
C=C(CCC(C)=O)C(C)=O,"[None, None, 73.0081621139777, 84.9540509469939, None, None, 93.8966817060305, None, None, 109.571856526012, None, 87.9240510440217, None, 90.3738461800074, None, 95.0720060630237, None, None, 95.5464028670388, None, None]"
Cn1cc2cccc-2cn1,"[73.3219166139703, None, None, None, None, None, None, None, None, None, None, 92.6102882559968, None, None, 110.887742899007, 116.387859283996, 114.22107070701, 116.254199867013, 107.712547358998]"
C[C@@H]1CN(C)CCN1,"[None, None, None, 81.2216274149649, None, None, None, None, 100.775435363999, None, None, None, 91.9746216390322, None, 92.26202076102, None, None, 92.1346364340206, None, 91.7838589030144, None, 95.989424221026]"
CCCC(=O)C=C(C)C,"[89.098120383018, 82.5525740039932, 81.21786236101, None, 96.8045584120368, None, 96.9200200680307, None, 100.053800014037, None, None, 97.4860331860284, None, 89.8329334220176, None, 107.145906732038, 85.2245073260245, None, None, None, None, None]"
CCC/C(C)=C/C(C)=O,"[89.3742243429987, 72.1597699459795, 94.8222574809766, 99.6565868170058, None, 96.4192678860108, 82.6360327010321, None, 99.7984038510401, None, None, 97.0919575340246, None, 82.8104802030198, None, 85.8821367580406, None, None, None, 94.7224835500144, None, None]"
CC/C=C(\C)C(=O)CC,"[71.3929539479894, 97.7753148349758, None, 98.4178840510299, 93.834558315009, None, 82.1365355369735, 84.9615810549749, 100.52694180002, None, None, 78.5057684630088, None, 104.054169889032, 88.1744271350316, None, None, 90.2244990380278, None, 100.434697977039, None, None]"
CN1C(=O)N[C@H](O)[C@@H]1O,"[97.3103306660083, None, None, None, None, None, None, None, None, 93.8176155720162, None, None, 106.841564867021, None, 105.955522159011, None, 106.461921922017]"
CC1(C)[C@H](O)[C@]1(O)C=O,"[95.2859866319829, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.8011798090343]"
CC(=O)[C@H]1CC[C@H]1C(C)=O,"[85.6938840580165, None, None, None, None, None, None, 85.6920015310212, None, None, 94.8781057820139, None, None, None, 99.5417526700103, None, 99.5404976520135, None, None, 94.9107362500029, None, None]"
N#Cc1ncc(N)cn1,"[None, None, None, None, None, 110.781066369027, None, None, None, 106.038980856015, 95.8080741200202, None, None]"
Cc1ccccc1CC#N,"[102.979874480962, None, None, None, None, None, 94.663497703985, None, None, None, 90.4215368640297, None, None, 111.117411192998, 111.276798479024, 111.61753586602, 111.026422388014, 82.0637444930146, None]"
O=C1Cc2ncccc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 84.1069137970282, None, 107.970453558025, 112.368664139014, 111.951370653997, 98.2352789320273]"
N=C(N)N1CCNCC1,"[None, 101.150058237016, 93.9751203309752, None, None, None, None, None, None, 97.0505419400222, 108.44861541603, None, 90.5219383040259, None, 91.1651350290071, None, 96.509001673034, None, None, None, None]"
CCCCCCC(=O)NN,"[89.2669203040199, 85.8783717040144, 87.7947841899913, 88.0627305329926, None, 89.7777126300144, None, 82.3059629670094, None, 99.5448902150381, None, None, None, None, None, None, 97.2143217890367, None, 97.9089742519237, None, 92.1942497890484, None, 80.4008456430396, 84.2593984840356, None]"
CCC(N)(C#N)CC,"[None, 72.4145385999784, 79.6045367220169, None, None, None, None, None, None, None, None, None, 101.257362275995, None, None, None, None, None, None]"
OCC1=NCCO1,"[89.0240743209553, 105.385743987023, None, None, None, None, None, 107.303411491032, 82.5870869990131, None, 87.3586654350223, None, 94.5699988630427, None]"
CC=C=CC(=O)OC,"[80.8300617990261, None, None, None, None, 101.160098381026, None, 96.1393988720397, None, None, None, None, 97.7364092770383, None, None]"
CC(=O)CCC(N)=O,"[87.5657434050346, None, 85.9317099689868, None, 89.0761575680021, 103.068980759022, None, 95.0400031040332, None, None, 89.5743997140283, None, 94.4068465230266, None, 115.911579953022, None]"
CC#CCC(=O)OC,"[None, None, 118.067700877, 80.3569200130079, None, 100.425285341991, 93.6808186100048, 90.6562252300435, None, None, 83.3608055960214, None, 98.3934112000204, None, None]"
C[C@]1(O)CCC(=O)N1,"[None, None, None, None, None, None, None, None, 101.466322773038, None, None, 105.141642986033, 96.7355324220328, None, 93.7291368030255, None, 111.384102518038]"
CCN(CC)C(=O)C(C)=O,"[82.2043065090521, 95.2376684389978, None, None, None, None, 75.5571036719985, 85.5752848570306, None, 101.281207618077, None, None, 90.9078563390503, None, None, None, None, None, None, 93.4969584730053, None, None]"
Cc1cnccc1[C@H](C)O,"[103.674526944063, None, None, None, None, None, None, None, None, None, 90.0004783250227, None, None, 105.771034513049, 106.261746551023, 111.724839905034, None, 101.935071996032, None, None, 104.599475210046]"
C=Cc1ncccc1C,"[None, 110.096454050008, None, None, None, None, None, 103.048272962039, None, 110.403305951018, None, None, 105.649297767035, 112.383096846013, 110.305414547015, 90.3989465400154, None, None]"
COc1cccc(=O)[nH]1,"[55.7146415830156, 106.323869941937, None, None, None, None, None, None, None, 98.6375122010105, None, None, 115.274658318025, 109.367288592029, 115.185552040036, 88.702162204019]"
C/N=C(\N(C)C)N(C)OC,"[None, None, 89.1050229820006, None, None, 65.5897507160165, None, 49.490379812, 51.7638449189672, 85.6273681040061, None, None, 90.4616974399996, None, None, None, None, None, 93.7956527570003, None, None, 95.1981353719906, None, None]"
CCC1N(C)CCCN1C,"[87.7659187760286, 74.6309003880184, None, None, None, None, None, None, None, None, 99.7500856580194, None, None, 94.4877951840363, None, 90.2728172310128, None, None, None, None, None, 97.6749133950153, None, None, None, None, None, None]"
COCC#CCN(C)C,"[None, 72.5481980169976, 119.416845226982, None, None, 68.9268435779735, 81.1275010649885, None, 96.8371888800258, None, None, 82.1735585680227, None, 77.8525315940173, None, 92.036745030018, None, None, None, None, None]"
CN(C)CCOCCC#N,"[79.277604533022, None, 79.2412090109712, 77.6203532640328, 85.9950883779694, 86.3000577520199, 80.2715787890093, None, None, 91.8679451089805, None, None, None, None, None, 88.7002796770237, None, 93.2616425980287, None, 94.6798129380152, None, 93.1248456360174, None]"
CCCOC=C(C)C,"[90.3857688509416, None, 58.4643860209931, 100.100235679956, None, None, None, 100.014894455993, None, None, 98.1474276719994, None, 93.8565211299893, None, 106.818974542971, 85.4133875349756, None, None, None, None, None]"
CNc1cc(N)ccn1,"[81.230412541014, 103.165617144992, None, None, None, None, None, None, None, 90.626732307011, None, None, 94.1119172930222, 113.66196018803, None, None, 114.239268468035, None]"
O=c1c2ccccc12,"[None, None, None, None, None, None, None, None, None, 111.036462532024, 110.500569846022, None, None]"
C=CO[C@@H]1CCCCO1,"[None, 105.070106959999, None, None, None, None, None, None, None, 115.500561558025, None, 108.776175114024, None, 100.240797695993, None, 99.1627372340042, None, 101.161980908022, None, 96.5943428969969, None]"
C=C(C)[C@H](O)C#N,"[None, 101.478872953042, None, None, None, None, 110.748435901038, None, 89.985418109025, None, None, None, 106.819602052041]"
CC[C@H](C)[C@H](CC)C(=O)O,"[88.5597176610219, None, None, None, None, 89.1012579280101, None, None, 110.560183201014, 99.4501363560276, None, None, 96.3665571300012, None, None, 99.4997095670095, None, None, None, 97.6027498600191, None, 100.07890037401, None, None, 112.005336428004]"
CO[C@@H]1C=C[C@](C)(OC)O1,"[85.1184583049712, None, None, None, None, None, None, 86.3979491560224, None, None, 96.205287317016, None, None, None, 114.935803457988, 114.714920290011, 102.603996590019, None, None, 97.7131914439899, None, None]"
C=C(C=O)CCCCCC,"[None, 94.9364641190449, None, None, 77.0072769710112, 87.8644376889938, 87.4709895460241, 87.5406430449909, 89.229897273042, 110.652427024031, None, 90.1385303050308, 86.1017649080211, None, 97.01916649003, None, None, None, 97.3611588950227, None, 97.0586995570372, None, 100.071997775027, None, None]"
C[C@H]1CC[C@@H](C)C1O,"[None, None, None, None, None, None, None, None, 99.3290271190124, None, None, None, 95.5376177409896, None, 95.1385220169985, None, None, 99.2807089259917, None, None, None, None]"
C=C(C)COC,"[None, 100.43971804899, 93.6375204889715, 72.9071331649831, 84.1445643369688, 110.500569845986, None, 88.1355215770228, None, None, 80.9812914680009, None, 95.3958007070266, None, None]"
C=CC(=O)CC(=O)OCC,"[None, None, None, None, 84.4696139990042, None, 100.606635442997, 94.7243660770097, 90.5470386639982, 108.355116575017, None, 104.375454497041, 90.9800198740464, None, 96.3420842790274, None, 101.574254321015, None, None]"
CC(C)(C)[C@H](C#N)C(=O)O,"[87.1465673930228, None, None, None, None, None, None, None, 110.267136498005, 101.315093103992, None, None, None, None, None, None, None, None, None, 113.164345551002]"
CC(C)[C@H](C#N)C(=O)O,"[90.0720143509847, None, None, None, None, None, None, 111.35272706801, None, None, None, 96.3552619680298, None, None, None, None, 114.27754651701]"
CC(C)(C#N)C(=O)O,"[75.1517328579162, None, None, None, 78.119222918986, None, 110.353105231002, None, None, None, None, None, None, 112.110757939987]"
C=C1CCC(O)CC1,"[None, None, None, None, 96.4148753229863, None, None, None, 110.315454691025, None, None, None, None, None, 92.4076028490091, 103.764888240013, None, None, None, None]"
OC1CCC2(CC1)CC2,"[96.6081480949977, None, None, None, None, None, None, None, None, None, None, 92.3323017690209, None, None, None, None, None, None, None, None, 107.283958712046, None, None, None]"
CC(=O)[C@H](C)C=O,"[85.1962694210244, None, None, None, None, None, 94.6377698350143, None, None, None, 100.509371548029, None, None, 88.1085386900196]"
CCC/C(C)=N/C,"[89.2116995120166, 77.9968586639739, 85.8124832590024, None, None, 72.9498037770181, 100.481761152027, None, None, 96.6740365400453, None, 86.8811310860152, None, 91.4945772540314, None, None, 86.0408965350321, None, None]"
CC1(C)CC(C)(C)OO1,"[86.2034213660141, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C)NC,"[87.7383083799913, 86.904976427955, None, None, None, 81.8171334560308, 99.8975502730038, None, None, 95.5972310960174, None, 96.6627413780382, None, None, 99.569363066012, None, None, 92.6058956930079, 90.15296301203, None, None]"
CC1(C)CCC(C)(C)OO1,"[87.5795486030354, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7188390250114, None, None, None, None, None, None, None, None, None]"
CCCCOC1OCCO1,"[88.9556758400923, 88.4040954290938, 86.4707402000883, 90.7415664540778, 93.8916616341146, None, None, None, None, None, 100.269663110134, None, None, 96.7945182680978, None, 98.3413279531162, None, 94.0893269691149, None, 96.8227561731336, None, None, None, None]"
CC=C=CCCCCC,"[None, None, None, None, 76.0766811240065, 88.1568568830046, 87.3241524400025, 88.9625784390035, 88.6205860340109, None, None, None, None, 85.1918768580355, None, 97.3824942010045, None, 97.0907025160278, None, 96.8158535740083, None, 100.129728603024, None, None]"
C=C=C(C)c1ccccc1,"[None, None, None, 91.6163139999738, None, None, None, None, None, None, None, None, 90.5595888440022, None, None, 109.89376864302, 110.877075245999, 111.413595440999, None, None]"
C=C=CCCCCCC,"[None, None, None, 76.1883777260098, 88.0959885099799, 87.5167977029798, 87.5017374869822, 89.2047969129627, None, None, None, 86.0226987740067, None, 97.5437640140253, None, 96.9790059140244, None, 97.3090756480115, None, 97.0812898810159, None, 100.105883260906, None, None]"
Cc1cncnc1N,"[106.332027558988, None, None, None, None, None, 110.056920983036, None, 90.2916425009296, None, None, 105.717696247934, 106.588051231019, 101.060324450029, None]"
CC1=C(O)C(=O)OC1,"[111.296878767009, None, 121.053388698988, None, None, None, None, None, 85.1887393130077, None, None, 89.5562019530029, None, None]"
Nc1cccc(N)c1O,"[105.926656745013, None, None, None, None, None, None, 113.813817366003, None, 84.1012662160068, None, 112.203001763004, 111.16133682303, None, None, None, 70.1561337090088]"
CN1CCCCO1,"[76.3308222689356, None, None, None, None, None, None, 98.9989573850253, None, None, 94.2675395250216, None, 98.6707701780335, None, 98.6958705380415, None, 96.6903517739685, None]"
Cc1nccc(CN)n1,"[None, None, None, None, None, 91.4242962460305, 78.4179172030166, None, None, None, None, None, 104.984138227003, 113.564696293026, 73.1437040580279, None, 100.86203160603, None]"
CC/C(C[C@H](C)CC)=N/O,"[76.7468607360266, 94.8950485250068, 95.469846769018, None, None, None, 88.9713635649814, None, 62.2526578540238, 99.9339457950189, None, None, 84.6039009250219, None, 85.4340953320303, None, None, 99.9571636280316, None, None, 96.6608588510073, None, 99.3880129650418, None, None, 81.9903259400216]"
C=C[C@H](C)NC,"[None, None, None, None, 83.9374863670101, 109.477102667002, None, 106.674647472997, None, 101.213436645999, None, None, 94.8975585610005, 91.6589846119909, None, None]"
NOCCN1CCCCC1,"[55.2245570540045, 55.6060825260043, None, None, None, None, None, None, None, None, 83.0351284250233, None, None, None, 88.4950842340068, None, None, None, 98.5622111210222, None, 97.7232315880003, None, None, None, None, None]"
C=C(C)C1CCC(=O)CC1,"[None, 98.1003644970112, 94.8285325709964, None, None, None, None, None, None, None, 109.382976317025, None, 87.9591915480043, None, None, 84.8831424300302, None, None, None, None, None, None, None, None]"
CC[C@@H]1CCCC(=O)C1,"[89.5367491739807, None, None, None, None, None, None, None, None, 99.3980531090165, None, None, 97.1314906009961, None, None, 97.9491348280006, None, 97.1547084340089, None, 89.5210614490203, None, 90.2000261870182, None]"
CC(C)=CCC[C@H](C)N,"[97.7219765700034, None, None, 98.461182171992, 73.6538688749883, None, None, None, 87.2494788690127, None, None, None, None, None, 106.162600129023, 82.9522972370184, None, 97.9171318690101, None, None, 100.225737479996, None, None, 99.2951416329909, None]"
CC1(C)C2CCC1(O)CC2,"[89.2261322190159, None, None, None, None, None, 107.017267387006, None, None, None, None, None, None, None, None, None, None, 105.964934794023, None, None, None, None, None, None, None, None, None]"
C1=CCOCC=CCOC1,"[None, None, None, None, None, None, None, None, None, None, 107.555670109038, None, 80.2941691130236, None, None, None, None, None, None, None, None, None]"
O=C(O)c1cc(=O)cc[nH]1,"[None, None, 106.301907126993, None, None, None, None, None, None, None, 114.289469188015, 116.22721698001, 115.044990023998, 111.369042302005, 91.970856585006]"
CCCOC(=O)CC(=O)O,"[90.4930728900274, 88.8389591659946, 95.8689424930092, None, None, 86.6364025759911, 88.0552004250473, None, None, 99.8373094090489, None, None, 97.7709222720582, None, 96.4186403770481, None, None, None, 113.041981296026]"
CC1(C)NCCNC1=O,"[69.4382634130021, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.3422130960114, 90.276582285039, None, 90.2006536960166, None, 106.317594851989]"
COCNC(C)=O,"[83.679580168037, 81.062867638009, 96.3747147470163, 97.226871969005, 88.8458617649772, None, 95.5137723990141, None, None, 91.6087838920284, None, 106.443724161027, None, None, None]"
COC(CN)OC,"[None, 88.2785936290183, 80.7315428860251, 87.5500556799672, None, None, None, None, None, 94.9358366100108, 89.810343098039, None, 99.5373601070214, None, None, None, None]"
C/C=C/C[C@H](C)CC,"[101.072247121034, None, 99.4482538289967, None, None, None, 88.7423227799889, 86.4820353620241, None, None, 106.071611324039, 105.548896327039, 83.466854617039, None, None, 99.7977763420417, None, None, 96.5868127890159, None, 99.0692383930262, None, None]"
CCC(=O)OC1CCCC1,"[86.7455891420364, 92.6987670249874, None, 100.90846727202, 93.6406580340349, None, None, None, None, None, 100.544512052011, None, None, 91.9344610630266, None, 95.3506200590337, None, None, None, None, None, None, None, None]"
CC1=CC=C1C,"[93.7103115330017, None, None, None, None, None, 55.5000335049867, None, None, 98.4856550230015, None, None, None, None]"
CC(=O)O[C@@H]1COC(=O)O1,"[97.4967008390372, None, 99.8046789409886, None, None, None, None, None, None, None, 97.2287544960003, None, None, None, 97.3517462600464, None]"
C=C(C)CCCO,"[None, 98.7215984070122, 95.6844548469756, 76.4550690510142, 85.7277695440023, 95.4347062649997, 110.400795914988, None, 88.5402648819997, None, None, 84.2568884480062, None, 96.3163564099496, None, 93.0696248440141, None, 103.795008672009]"
CC(C)c1nccn1C,"[75.7371987549719, None, 105.579016758999, None, None, None, None, 79.8216548360038, None, None, None, None, 87.4515367670019, None, None, None, 115.235752760016, 118.486249380013, 93.1750463559977, None, None]"
CCCc1nccn1C,"[88.6726692810221, 76.0597383809779, 107.728235083994, None, None, None, None, 79.7909068949744, None, 100.208794737003, None, None, 96.3019237030218, None, 85.8890393570232, None, 115.279678390012, 118.49377948803, 92.9980888180164, None, None]"
CNC(=O)C(N)=O,"[None, 108.393394623991, None, 88.7329101450484, None, None, 91.5604656990434, None, None, None, 118.110998998033, None]"
N[C@@H]1Cc2cccnc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.0453930510151, None, None, 87.2601465220214, None, 110.206268125016, 112.216179452042, 106.46066690402, 88.3457370920271, None]"
C[C@H](CO)N1CCCCC1,"[None, None, 98.1060120779969, None, None, None, None, None, None, None, 101.674028252049, None, None, None, 91.4757519840076, None, 104.639008277018, 90.7164660940341, None, 98.7128132810344, None, 97.6535780890334, None, None, None, None, None]"
CNOCc1ccccc1,"[69.1621594529858, 54.1690869159584, 43.235370099955, 97.807317794002, None, None, None, None, None, None, 94.693618136016, None, None, 78.6074249210019, 82.3247882369976, None, 110.976849176996, 110.959906434003, 111.196477327013, None, None]"
C=CC1(CC)OCCO1,"[None, 95.6097812759858, 71.2348216799606, None, None, None, None, None, None, 109.691710744995, None, 108.114780628017, 99.2185855350059, None, 100.151691418004, None, None, None, None, None, None]"
NN1CCN(CCO)C1=O,"[75.1442027500066, None, None, None, 94.2970324480185, 82.4879405770137, 97.8311631360131, None, None, None, 81.7117119440116, None, 92.1578542670333, None, 91.8986930500099, None, 91.894300487021, None, 91.7116953680183, None, 104.699249141008]"
CC(C)(C)[C@@H]1COC(=O)C1,"[85.5614796589941, None, None, None, None, None, None, None, None, None, 99.5950909350184, None, None, None, None, None, None, None, None, None, 94.4237892660195, None, 92.8976873780202, None]"
CCCC[C@@H]1COC(=O)C1,"[88.9970914339877, 87.4163962629836, None, None, None, None, None, None, None, None, 100.220089899046, None, None, 96.6702714860192, None, 97.1986340640406, None, 98.1242098390223, None, None, 96.2410553300328, None, 94.4689699140124, None]"
CCCC[C@@H]1C=CCC1,"[88.8182513690112, 86.8378329649819, 88.1154412890022, None, None, None, None, None, None, 99.708670064017, None, None, 96.6608588510073, None, 96.6489361800017, None, 97.533723870015, None, None, 111.527174569998, 111.945723073011, 83.7737065180134, None, 95.5388727589864, None]"
C=C(C=O)CC#N,"[None, 94.6045118579913, None, None, None, None, 111.247305556027, None, 91.0597135170236, 81.6295082650408, None]"
CCCC(=O)NC(C)=O,"[89.8134806429597, 84.9502858929677, 87.9842919079766, None, 103.788733581989, None, 88.279221137981, None, 100.279075745004, None, None, 98.0495362679968, None, 92.0329799759919, None, 113.887863427995, 97.4703454609967, None, None]"
C#CC(OC)OC,"[None, 115.721444726002, 72.4076360009958, None, None, None, 131.508316148023, None, None, None, None, None, None, None]"
C=C(C)CNC(=O)OCC,"[None, 101.265519892974, None, None, 104.760745022996, None, 100.716449518005, 93.458680423995, 89.9402374610321, 110.368792956033, None, 89.118200671003, None, None, 80.2138479610124, None, 108.096582867027, 96.0176621260261, None, 101.470087827029, None, None]"
O=C1CC[C@H](C(=O)O)CN1,"[None, None, None, None, None, None, 111.949488127073, None, None, None, 92.5720102070577, None, 97.5650993200785, None, None, 113.382091174023, 90.2307741280476, None, 108.30177831008]"
CCO[C@H](C)C(N)=O,"[88.2842412100397, 86.2806049729976, None, None, None, 102.756481277027, None, 101.150058237016, None, None, 94.3811186540202, None, None, 101.473225372021, None, None, 115.420867915012, None]"
CO[C@H](C)C(N)=O,"[84.8341967279755, None, None, None, 102.701260485023, None, 96.0076219820157, None, None, None, 101.452517575002, None, None, 115.404552681018, None]"
CC/N=C/c1ccco1,"[71.8045998520202, 78.015056424928, None, 112.597704924006, None, None, None, None, None, 101.073502139031, None, None, 76.8755000810228, None, 101.39478674704, 119.195334550042, None, 117.836150056014]"
N=C1CCCCC1,"[None, None, None, None, None, None, None, 88.7347926720079, 88.6808268980372, None, 97.6353803280081, None, 97.7947676140337, None, None, None, None, None]"
CCOC(=O)[C@H](C)CN,"[90.2690521769866, None, 100.437835521995, None, None, None, None, 87.513032649025, 101.454400102032, None, None, 96.2981586490313, None, None, 100.523804255028, None, None, 91.3276598600248, None, 98.327522755044, None]"
O=C1OCCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, 94.3955513610195, None, 98.2823421070154, None, 94.4940702740204, None, None, None, None, None]"
C=CCC1(C#N)CC1,"[None, None, 78.5622442730089, None, None, None, None, None, 109.481495230026, None, 107.218697776032, 84.5455425880265, None, None, None, None, None]"
CC(=O)OCC#CC=O,"[96.2887460140194, None, 101.091072391022, 77.2306701749822, 121.630696979029, None, 115.065697820982, None, 97.29778048604, None, None, 82.6146973950147, None, 86.217226564015]"
O=C(O)[C@@H]1C[C@H](O)C=N1,"[None, 111.122431265021, None, None, None, None, None, None, None, None, None, 97.7596271100154, None, None, 105.397666658029, 106.850977502033]"
Cc1cc(O)ccc1CO,"[102.929046252019, None, None, 112.94157985603, None, None, None, 99.7852261620377, 83.6381645740346, None, 90.1924960790729, None, None, 111.596828069036, 88.408487992047, 112.15656609705, 110.652427024031, 83.0163031550351, None, 103.51639467607]"
O=C(CO)NCO,"[None, 87.2168484010237, None, None, None, 93.9387248089957, None, None, 102.732635935016, None, 94.6446724340325, None, None]"
C=CCOCC(=O)O,"[None, 97.2896228689893, 72.0982740639565, 79.0046381179977, 88.9268104259868, None, 108.980115538901, 109.864275720023, None, 107.908957676002, None, None, 84.533619917021, None, None]"
C=CCOCCC(=O)O,"[None, None, 73.4304756710173, 84.4106281529748, 81.719869560991, 94.4344569189926, None, 111.156316750971, 108.536466675987, None, 106.043373419003, 78.7059438340028, None, 93.1355132889905, None, 92.4050928130154, None, None]"
CC1=NN(C(C)C)CC1,"[105.083284648966, None, None, 71.6609002910263, None, None, None, None, None, 82.6548579710203, None, None, 89.6471907580229, None, None, None, None, None, None, None, None, 79.1351599900249, None]"
C/C=C(/C#N)OC(C)=O,"[107.19547994302, None, None, None, 95.5407552859817, 73.8552992640148, None, None, 84.222375453022, None, None, 108.052029728033, 97.2406771670058, None, None]"
CC[C@@H]1C=NN(C)C1,"[89.3572816000058, None, None, None, None, 74.9848154639809, None, None, 99.8109540310084, None, None, 97.1057627319898, None, None, 109.772659406005, 91.5560731359832, None, None, 88.1970174590102, None]"
CCCCN1N=CC[C@@H]1C,"[88.9857962719806, 86.8955637929788, 79.7394511569973, 73.9343653979578, None, None, None, None, None, None, 100.049407451013, None, None, 96.8980572530148, None, 96.7499651289963, None, 89.1351434139959, None, 110.702000235013, 77.9629731779881, None, None, 100.212559790993, None, None]"
N#C[C@@H]1CCC(=O)NC1,"[None, None, None, None, None, None, None, None, None, None, 98.867180495037, None, 93.5132737070355, None, 108.761114898026, 90.6524601760174, None]"
CCOC(=O)C[C@H](C)C#N,"[90.7252512199763, None, 101.08165975601, None, 93.9619426420085, None, None, None, None, 101.564841686003, None, None, 96.4192678860108, None, 93.6255978180016, None, None, 102.275181874029, None, None]"
C[C@H](C#N)CNCCN,"[None, None, None, None, 84.087461018006, 85.3638143239938, 75.542670965035, 87.4703620370257, 101.374078950021, None, None, None, 89.1426735220482, None, 92.0461576650299, 88.2974188990421, None, 90.0738968780513, None, 98.0288284710491, None]"
CC#CCCC(C)=O,"[125.988119474978, None, 124.061666844991, 72.6812299249828, 85.5978751810092, None, None, 90.3493733289979, None, None, 88.2735735569953, None, None, None, 95.0199228160125, None, None]"
CC(=O)O[C@@H]1COCC1=O,"[96.6483086709676, None, 98.2515941659861, None, None, None, None, None, None, None, 97.270170089967, None, None, None, None, None, 79.1552402779742, None]"
C[C@]1(c2ccccc2)CN1,"[None, None, None, None, None, None, None, None, None, None, None, 99.1997602650177, None, None, 108.938072436007, 110.956141380013, 111.309428947013, None, None, 103.340692156014, None, 92.6266034899912]"
CC(C)(C)/C=C/C=O,"[68.9061357809545, None, None, 98.598606642966, None, 97.6378903640017, None, 100.857639043005, None, None, None, None, None, None, None, None, 106.635741915006, 110.625444136992, None]"
CCOC(CO)CO,"[87.1377822670093, 86.5730241670084, 88.149954284022, 84.9640910910042, None, None, None, 101.367176351039, None, None, 93.190106572031, None, 98.5521709770119, None, None, None, None, None, None]"
NCc1ncc[nH]1,"[77.9102624220499, 103.27794125603, None, None, None, None, None, 98.7968994870361, None, 83.6883652939792, None, 115.508091666042, 118.915465536035, 95.6210764380286]"
CC1(C)C[C@H](CO)CO1,"[83.6889928029776, None, None, None, None, 94.5298382870015, None, None, None, None, None, None, None, None, None, 96.0076219820157, None, None, 93.390281943025, None, 103.722217628014, 89.3692042710113, None]"
C[C@]1(CO)CC=CO1,"[None, None, 98.5578185579976, None, None, None, None, None, 101.670890706985, None, None, 94.4200242119933, None, 103.780575965009, 83.1323923199917, None, 116.73173421602, 113.79687462301]"
C[C@@H]1COC[C@@H]1CO,"[None, None, None, None, None, None, 94.7488389279836, None, 100.036857271009, None, None, None, 92.8035610280082, None, 91.268046504997, None, None, 93.1348857799921, None, 103.816971487024]"
Cc1cocc1CN(C)C,"[111.400417751997, None, None, None, None, None, 69.9195628159997, 81.0164319720192, None, None, 92.0693754980426, None, None, 117.650407392019, 117.494157651021, 84.5656228760115, None, 91.5127750150211, None, None, None, None, None]"
CN(C)Cc1ccn(C)c1,"[80.7641733539784, None, 69.102546097958, 99.3754627850021, None, None, None, 81.5793075449892, None, None, 92.0110171610116, None, None, None, None, None, 84.942128276024, None, 117.447721984996, 117.734493598021, 92.4076028490091, None, None, 117.620914469022]"
C=C(C)/C=C/C/C(C)=C/C,"[None, 99.4790017699904, 112.091932669999, None, None, 78.8854114080134, 98.832039990983, None, 100.575259993005, 110.987516830005, None, 90.8771083980209, None, None, None, 106.336420122013, 72.6567570740089, None, 87.1779428430149, None, None, 106.078513923022, 85.2583928120102, None, None]"
CC1(C)CNC1(C)C,"[88.8740996700129, None, None, None, None, 84.9051052449748, None, None, None, None, None, None, None, None, 94.6854605190009, None, 93.7385494380018, None, None, None, None, None, None]"
CC(C)[C@H](O)[C@H](O)C(C)C,"[86.3251581119921, None, None, None, None, None, None, 86.318883022008, None, None, None, None, 92.9246702650234, None, None, None, None, 103.926158053034, None, 103.988908953018, 92.9604382780401, None, None, None, None, None, None]"
C[C@@H]1C(=O)NC1(C)C,"[None, None, None, None, None, 87.7150905469785, None, None, 99.5543028500143, None, None, None, 108.045127129015, None, None, None, None, None, None]"
CCC[C@H](O)[C@H](O)CCC,"[88.1599944279967, 86.4745052540074, None, None, None, None, None, 86.4343446780018, 88.1599944279967, 100.285350835023, None, None, 95.8087016290186, None, 96.0459000310261, None, None, 103.220210428033, None, 103.272293675044, 96.0697453730372, None, 95.8394495700123, None, 100.285350835023, None, None]"
CCCC1=C(O)COC1=O,"[88.0671230959815, 77.0355148760112, 111.870421993023, None, 118.776158537995, None, None, None, None, None, 98.3413279530092, None, None, 95.4591791160093, None, 87.7025403670102, None, 83.8916782100366, 83.8879131560104, None]"
c1ccc([C@@H]2CCN2)cc1,"[None, None, None, None, None, None, None, None, None, None, None, 111.323234145014, 110.883350336018, 108.29738574702, None, 98.3174826109981, None, 90.0450314640172, None, 91.215335749023, None, None]"
C=C(C)[C@@H]1CCC(=O)O1,"[None, 99.0717484290199, None, None, None, None, None, None, None, 109.08616455999, None, 87.396943483997, None, None, None, 95.6568444510096, None, 92.526202049995, None]"
CC(=O)C1=C(O)COC1=O,"[None, None, 115.653046244997, None, 131.806382922948, None, None, None, None, None, 94.1250949819889, None, None, None, 83.7103281090307, None]"
CC1(C)OC(=O)C=C1O,"[None, None, None, None, None, None, None, 119.792095609034, None, None, None, None, None, None, None, 118.782433628015, 88.1995274950396]"
CC1=C(O)[C@H](C)OC1=O,"[112.714421598032, None, 118.773020993003, None, None, None, None, None, None, 89.2593901960389, None, None, 83.4800323060415, None, 102.312832414041, None, None]"
CCC1=C(O)COC1=O,"[78.4593327970547, 111.32072410902, None, 118.226460654027, None, None, None, None, None, 98.6607300340232, None, None, 87.378745723043, None, 83.9983547400169, 83.9418789300168, None]"
C=CC(C=C)OC,"[None, 81.6740614039997, None, None, 61.8435219859866, None, None, None, None, 72.6799749070216, None, None, None, 95.4711017870149, None, None]"
CO[C@@H]1CC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, 96.864171767029, None, None, None, 95.4880445300078, None]"
CCOC1=CC(=O)CC1,"[91.0634785710854, 71.8039723430931, 109.697985835122, None, None, None, None, None, None, 101.702893666118, None, None, 96.4613109891187, None, 121.50958774212, 93.1455534331078, None, 88.4630812751232, None]"
C=CCC[C@@H]1CCCC1=O,"[None, 98.8922808550093, 74.8279382139847, None, None, None, None, None, None, None, 110.027428060004, None, 105.539483691992, 84.0824409460186, None, 97.280210234013, None, None, 97.6416554179922, None, 96.9708482970094, None, 89.9157646100225, None]"
C=CCC[C@@H]1CCC(=O)C1,"[None, 99.5392426340167, 75.2697045500107, None, None, None, None, None, None, None, 109.498437973019, None, 105.873318480005, 84.4106281530104, None, 98.1204447849962, None, None, 97.8575185140179, None, 90.7923946830208, None, 90.9900600180211, None]"
C=C1C[C@@H]1CCCCCC,"[None, None, None, None, 85.3832671029803, 87.4691070189575, 87.13527223098, 87.2068082569777, 89.1753039900015, None, 106.613151590992, None, 96.7637703269971, None, None, 95.6229589649882, None, 97.214321789001, None, 96.5661049919968, None, 97.2651500180154, None, 97.0241865620174, None, 100.090823045015, None, None]"
C1=C2CC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, 112.020396644037, 90.1630031560404, None, 101.177041124019, None, None, 96.3872649270203, None, 82.8663285040214, None]"
C=C[C@H]1CC[C@@H](C=C)C1,"[None, None, None, None, None, None, None, None, None, 108.991410701015, None, 105.530698566014, None, 93.8784839450051, None, 93.8609136930138, None, None, 105.535718638037, 109.111264920034, None, 94.7883719950264, None]"
CNc1ccncn1,"[86.7731995380381, 106.537223002005, None, None, None, None, None, None, None, None, None, 98.5126379099334, 113.59920928801, 105.483007882027, 106.141892331933]"
C=C(C)/C(C)=N/NC(N)=O,"[None, None, 108.05077471, None, None, None, 80.9015978250238, 102.46657211901, None, 105.530698566014, None, 87.4935798700027, None, None, 85.7767152460214, None, None, 90.5068780879926, 111.116156175001, None]"
C=C1C(=O)C(C)(C)C1(C)C,"[None, None, None, None, 77.0135520609953, None, None, None, None, None, 108.015634206018, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CCC(=O)NN,"[77.1051683750137, None, 79.4313442380619, None, 89.0422720819807, None, None, None, 91.600626275049, None, None, None, None, None, 87.8920480849955, None, 92.3963076870376, None, 80.4993645560406, 85.5326142450313, None]"
CCCC1COC(C)OC1,"[88.6011332550244, 87.3316825480191, 89.3221410959875, None, None, None, 89.9778880009727, None, None, None, None, None, None, 96.4004426160227, None, 97.8230055190337, None, 97.9792552600316, None, None, 94.0479113750411, 102.932811306009, None, None, None, None]"
CCC[C@H](NO)C(=O)O,"[86.7192337640316, 87.6410444849871, None, None, 62.0556200279862, None, None, 108.769272515005, 100.262133002011, None, None, 94.2964049390201, None, 97.6504405440057, None, None, 80.8909301720151, 70.2678303110122, None]"
COC(=O)[C@@H]1[C@@H]2C=CC[C@@H]21,"[92.0756505879911, 98.6249620210065, None, None, None, None, None, None, None, None, None, 97.8186129560091, None, None, None, None, 112.837413362007, 113.178778258037, 84.5574652589964, None, None]"
CCOC(C)(C)CO,"[86.6947609129864, 85.0067617030035, 87.5073850680036, 86.8271653119375, None, 83.5026226300201, 97.492935785011, 101.232261916058, None, None, 92.9962062910568, None, None, None, None, None, None, None, None, None, 104.75133238802]"
COC(C)(C)CO,"[83.8257897649889, 87.475382109013, 87.02671317404, None, 83.6092991600004, 97.5117610549991, 94.6835779920057, None, None, None, None, None, None, None, None, None, None, 104.859263936032]"
CCOCC(C)(C)O,"[87.9033432470026, 85.8488787809819, 88.4072329740145, 83.7009154740188, None, None, 99.1583446710153, 101.384119093925, None, None, 93.9719827860188, None, 95.9247907940108, None, None, None, None, None, None, None, 105.361271136049]"
C[C@@H]1OOC1(C)C,"[None, None, None, None, 87.8744778330398, None, None, 99.5524203230191, None, None, None, None, None, None, None, None, None]"
CCOC(=O)CCCC=O,"[90.1291176699832, 96.6062655679668, 101.452517575002, None, 94.458302260968, 86.2297767439833, 83.2108309450077, 85.403347391001, None, 101.481382989, None, None, 96.0716278999968, None, 92.4872964920219, None, 98.2001384279733, None, 88.9531658040273, None, 88.8998275389836]"
CCCN=C1CCCCC1,"[89.974750456052, 75.9988700079889, 72.5638857419937, None, None, None, None, None, None, None, 100.11341336903, None, None, 97.9648225530324, None, 84.3095992040515, None, 86.4569350020161, None, 97.346098679025, None, 97.7408018400272, None, None, None, None, None]"
CC[C@H](C)C(C)=C(C)C,"[89.3089634069851, None, None, None, 94.4915602379554, None, None, None, 99.4388411940205, None, None, 96.6602313420089, None, None, 99.5229273999865, None, None, 85.9549278019995, None, None, 84.5593477859917, None, None, None, None, None]"
CCCNC(C)(C)C,"[89.3215135870961, 79.2606617900291, 81.6822190210861, 80.8055889480522, 80.5451727130676, None, None, 99.1577171620169, None, None, 97.1848288660755, None, 89.4997261430742, None, 93.3275310430764, 100.07513532009, None, None, None, None, None, None, None, None]"
O=C1C[C@H](O)CN1,"[None, None, None, None, None, None, None, 96.268038217036, None, None, 104.573747341004, 92.8487416760368, None, 110.166735058008]"
Cc1ccoc(=O)c1,"[104.021539421007, None, None, None, None, None, None, None, 89.6716636090324, None, None, 115.457890946026, 110.067588636045, 114.746923249037]"
NC(=O)c1cc(C=O)on1,"[None, None, 107.362397336883, None, None, 101.820237848965, None, None, None, None, None, None, 122.906422776018, 91.6307467070087]"
CN(C)CCNC(C)(C)C,"[76.8573023200688, None, 78.8985890970515, 71.1676782170945, 80.6687919860409, 81.2454727570473, 81.0948705970709, None, None, 91.5999987660506, None, None, None, None, None, 89.7024115500618, None, 86.5761617121075, None, 94.9898023840529, 99.9797539520816, None, None, None, None, None, None, None, None]"
COCCNC(C)(C)C,"[84.6817120409681, 86.9413719500058, 78.7159839779775, 83.8188871660063, 82.3837740829913, 80.6851072199997, None, None, 95.3794854729965, None, None, 95.1247168189977, None, 89.4802733640163, None, 97.6297327469866, 100.183066867996, None, None, None, None, None, None, None, None]"
C1=C(C2CC2)CC1,"[None, 111.776295643011, None, None, None, None, None, None, 110.226348413036, 93.6318729080214, None, None, None, None, 90.6361449420229, None, 90.1234700890332, None]"
CC1=N[C@H](C)O[C@@H]1C,"[103.298021543979, None, None, None, None, None, None, None, 91.8917904510273, None, None, None, 102.447746849021, None, None, None, 100.873326768001, None, None]"
CC1=CC(=O)CCO1,"[104.276308075042, None, None, None, None, None, None, None, 89.6484457760197, None, None, 114.775161154037, 93.6381479980412, None, None, None]"
C=C1CN(C)CCO1,"[None, None, None, 81.572404945971, None, None, None, None, 113.053276458033, None, 77.9598356330317, None, 93.2177169680326, None, None, 91.8855153610075, None, 95.6135463300119, None]"
C=C[C@@H]1C[C@H](C)[C@@H]1C=C,"[None, None, None, None, None, None, None, None, None, 108.616787828034, None, 105.356251064026, None, 100.188714449018, None, None, 98.7837217980337, None, None, None, None, 109.63962749802, None]"
CN(C)NCCC#N,"[64.9377688649861, None, None, 67.4973780760156, 77.2294151569854, None, None, 93.4204023750203, None, None, None, None, None, 80.3161319280395, 91.3276598600248, None, 93.6626208490151, None]"
CCCC(N)(CO)CO,"[None, 88.3250292949367, 80.6254938650075, 89.53925921001, 81.6269982289758, None, None, None, 100.387634802015, None, None, 96.0553126660023, None, 97.5751394640175, None, 102.05680874201, None, None, None, None, None, None, None]"
CC1(C)OC(=O)OC1=O,"[79.1966558719767, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NNc1ccccc1N,"[51.7820426800282, 85.9248073700042, None, None, None, None, None, None, None, 79.6798378020052, None, 77.8042134010323, 110.513747535024, 111.517134426023, 111.757470373023, 111.470071251035, 84.6321388300219, None]"
CC(=O)N(C)[C@@H](C)C(N)=O,"[88.7015346950206, None, 92.5092593070378, 91.615686491011, None, None, None, 105.066341906009, None, 97.6115349860326, None, None, 92.5676176440331, None, None, None, 100.533844399038, None, None, 118.097821309031, None]"
Cc1ncnc(N)c1N,"[100.156711490027, None, None, None, None, 108.296130729023, None, 106.77442140412, None, 91.3791155980019, None, None, 107.116413809005, 89.7915178280152, None, 84.4740065620288, None]"
Nc1cnc(N)nc1,"[None, None, None, None, 111.047130185033, None, None, None, 86.8409705100453, None, 104.73940971705, 98.1355050010295, None, None]"
CNNC(N)=O,"[None, None, 79.2644268439839, 102.482887353004, None, 96.8616617310353, None, None, 87.4785196540051, 86.4795253259948, 109.539226058023, None]"
CNNC(=O)NC,"[69.4677563360703, None, 79.4125189680737, None, 98.8828682200687, 93.7467070551238, 96.8848795641194, None, None, 87.2927769901174, 86.306332842111, 102.915868563017, 94.4426145361147, None, None]"
N#CC=C1CCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 106.793874183035, 83.0602287850313, None, 97.2996630130353, None, 95.703280117035, None, None, None, None, None, None, None]"
C#CC(C)(C)N(CC)CC,"[None, 116.288712861997, 71.8221701040115, None, 60.981952128986, 78.1662860939742, 80.0086525180311, None, None, 130.752167803006, None, None, None, None, None, None, None, None, 99.6572143260042, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1C=C1C,"[84.3723501040358, None, None, None, None, 105.936069380025, None, 94.967839569037, None, None, None, 109.116284992021, 87.634769395003, None, None]"
C=C=C(C)CO,"[None, None, 81.7399498490117, 74.9691277389849, 84.7262651799983, 89.6704085909999, None, 90.1943786060325, None, None, 84.0598506220043, None, 103.120436496999]"
C[C@@H]1C(=O)C=CC1(C)C,"[None, None, None, None, None, None, 69.4621087549062, None, None, 99.9747338800229, None, None, None, 114.558043040015, 111.014499717044, None, None, None, None, None, None]"
O=C1C=CC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 111.123686283018, None, None, 112.091305161001, 112.012239027022, 82.2551347380307, None, None, 111.583650380034, 91.9438736980028, None]"
N#CC1=CC[C@H](C#N)CC1,"[None, None, None, None, None, None, None, None, None, None, 110.301649493025, 82.2400745220331, None, None, 99.2060353550375, None, 85.3870321570422, None]"
CC1(C)C=CC(=O)C1,"[69.9390155950219, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.192084764024, 114.804654077034, 91.8961830140162, None]"
C=C(C)N(CC)CC,"[None, 95.3336773159695, 90.8852660150003, None, 79.96221685197, None, None, 110.148537297019, None, 90.28411239302, None, None, 89.6904888789849, None, 100.182439358998, None, None, None, None, None, None, None]"
C/C=C/[C@H]1CC[C@H]1/C=C/C,"[100.479878624996, None, None, None, None, None, None, None, 100.483643678986, None, 85.1943868940292, None, None, 104.741919753008, 104.59571015602, None, 98.3262677370115, None, 98.3086974850202, None, None, 104.587552539005, 104.714936866004, 85.1680315160244, None, None]"
C=CCC(=O)CCC,"[None, 93.4109897399727, 69.8260639750217, None, 83.6105541780329, 82.5092758829955, 89.3139834789724, 109.631469881004, None, 106.370933117032, 80.2973066580157, None, 89.8335609310161, None, 97.4239097950069, None, 100.108393297007, None, None]"
O=C1C2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, 110.071981199105, None, None, None, None, None]"
C#CCNCCCCC,"[None, 115.040597461009, 70.5527193970063, 83.1995357830006, 80.8670848300039, 87.9140109000114, 87.4791471630035, 89.2895106279985, 131.571067048007, 78.3388510690379, None, 94.3014250110074, 90.4987204710132, None, 97.406967052014, None, 97.2632674910201, None, 97.0988601330072, None, 100.142906292026, None, None]"
C=CCNCCCCCC,"[None, 91.9551688599743, 69.0397951979737, 84.1163264320044, 80.6844797110013, 87.7232481639936, 87.7019128580118, 87.5745285310124, 89.265037776989, 109.548638693035, None, 107.00785475203, 76.5021322260024, None, 93.8282832250249, 90.6104170730165, None, 97.3919068360164, None, 97.2055366630232, None, 97.36617896701, None, 97.0706222280071, None, None, None, None]"
CC(=O)/C=C/n1ccnn1,"[None, None, 97.3021730490289, None, None, None, None, None, None, None, 94.4099840680544, None, None, 112.918989532015, None, 120.749674343041, 118.755450741047]"
C1CCNCCNC1,"[None, None, None, None, None, None, None, None, 96.7330223860391, None, None, None, 88.8031911530136, None, 91.6847124810151, 88.5597176610219, None, None, None, None, None, None]"
CC(C)C(=O)NO,"[None, None, 87.6517121379959, None, 80.1165840660083, 73.3250541589981, None, None, None, 88.677061844011, None, None, None, 84.2443382680023, 75.2377015909845]"
C=CNC(=O)C(C)(C)C,"[None, 111.303153856993, 84.3773701759874, None, 83.4731297069875, 78.8214054900323, None, None, 111.323861654012, None, 109.635862444029, 94.8498678770138, 99.1759149230066, None, None, None, None, None, None, None, None]"
CCC[C@@H]1CCCOC1=O,"[88.9826587269885, 88.372719978959, None, None, None, None, None, None, None, None, 99.531712526, None, None, 96.7562402190161, None, 97.8794813289981, None, None, 95.3499925499996, None, 96.0678628460063, None, 94.607649403019, None]"
CCN1CCC[C@@H]1CN,"[80.7189927060211, 76.2310483379734, None, None, None, None, None, 86.0346214449409, None, 99.891902692018, None, None, 90.0682492969942, None, 89.5285915570013, None, 95.895297871014, None, 93.7234892220041, None, None, 87.2664216120056, None, 98.2246112790185, None]"
C#C[C@](C)(CC)OC,"[None, None, None, None, 92.0411375929713, None, 86.0377589900044, 131.171343815018, 102.017903184001, None, None, 98.9224012870046, None, 99.5605779399985, None, None, 94.9490142990132, None, None]"
COC/C=C/COC,"[83.8446150350127, 70.590997445981, 96.3941675260029, None, None, None, None, 95.3211271360368, None, None, 79.6672876220369, None, 108.317466035005, None, None, None, None, None, None]"
NNCCN1CCNCC1,"[66.2812656340541, 65.6154785850229, 72.7552759870455, 79.2248937770124, None, None, None, None, None, None, 80.7936662770466, None, 77.9265776560444, 88.9996014700528, None, 89.5354941560552, None, 91.7217355120643, None, 91.5253251950608, None, 94.8203749540527, None, None, None, None]"
O=C1C#CC(=O)C=C1,"[None, None, None, None, None, None, None, None, 111.611260776035, None]"
N#CCCCCCCCN,"[None, None, 83.3953185910056, 89.9866731270218, 88.5421474089949, 87.2212409640126, 88.2214903099841, 81.057847565986, 86.8830136130105, 92.2438229999946, None, 98.7887418699853, None, None, None, 96.503981601011, None, 94.566861318015, None, None, None, 90.405849138998, None, 98.0212983629968, None]"
CCc1nc(N)n[nH]1,"[None, None, None, None, 114.521647518035, None, None, None, 100.121570986045, None, None, 87.9993521240456, None, 95.3838780360567, None, 90.4466372240376]"
CC1(C)C=CN=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 116.916849371016, 116.308793150018]"
CCN1CCCN1CC,"[83.8207696930372, 59.7765073399262, None, None, None, None, None, None, None, 100.306686141005, None, None, 92.5368697030394, None, 91.9457562250337, None, 98.699635592032, None, None, None, None, None, None, None, None]"
COC1=CC(=O)CC1=O,"[73.5553499619873, 107.06809561602, None, None, None, None, None, None, None, 97.9127393059855, None, None, 116.723576599005, 92.8493691850352, None]"
C#CCCC=C(C)C,"[None, 125.100194240008, 63.2792625780001, 100.160476544018, None, 98.3808610200164, None, 131.512708711012, 88.5151645220274, None, None, None, 106.589306249016, 87.4458891860161, None, None, None, None, None]"
O=CCC[C@@H]1CC=CCC1,"[None, 83.6500872450401, 82.1823436940005, None, None, None, None, None, None, None, 88.9952089070282, 87.8318072210049, None, 97.8273980820226, None, None, 84.9182829340129, None, 107.844951758021, 108.054539764026, 83.5339980800122, None, 97.333548499021, None]"
Cc1cnnc(C)c1,"[103.806931343014, None, None, None, None, 101.707286229036, None, None, 90.6606177930324, None, None, 107.235640519025, 91.7035377510389, None, None, 110.590931142043]"
Cc1nnc(C)c(C)c1C,"[100.292253434042, None, None, None, None, None, 101.541623853026, None, None, None, 91.9131257570448, None, None, None, None, None, 89.724374365042, None, None, None, None, None]"
Cc1ncnc(C)c1C,"[98.9336964490117, None, None, None, None, None, None, None, None, 92.0398825750101, None, None, 106.637624442001, None, None, None, 89.212327021015, None, None]"
C=CCOC(=O)COCC,"[None, 98.4511420279816, None, 99.4457437929674, None, 88.1443067030006, 79.8467551960118, 87.6215917059649, 89.4790183460194, 109.942086836005, None, 107.422638201017, 82.4013443350183, None, 85.3795020489898, None, 95.3725828740139, None, 101.557311577987, None, None]"
CC1(C)C[C@](C)(O)N=N1,"[73.448673432007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.320869502033, None, 101.822120376031, None, None, 104.842948702038]"
Cc1ccc(C#N)cc1C,"[103.917372927021, None, None, None, None, None, None, None, 103.982633862998, None, 89.4294451350019, None, None, 111.401045260995, 113.033196170012, 112.546876695027, 90.5024855250036, None, None]"
CCC[C@@H]1C(=O)COC1=O,"[90.7691768500437, 89.4156399370011, None, None, None, None, None, None, None, None, 98.3720758940386, None, None, 98.2490841300637, None, 98.8433351530259, None, None, 86.1676533530331, None]"
O=C(O)Cn1ccnc1,"[None, 111.475091323023, 85.5031213220344, 76.1639048750003, None, None, None, None, None, None, 84.7212451080466, None, 119.209767257041, 115.644261119019, 115.376942285016]"
C[C@@H]1OC(=O)C=C1O,"[None, None, None, None, None, None, 119.585645147984, None, 102.349855445019, None, None, None, 119.040339827005, 88.6412938309943]"
NCc1cncnc1,"[76.2373234279933, 97.0944675699826, None, None, None, None, None, None, 100.467328444992, None, 78.476275540012, None, 104.900679529999, 107.298391419009, None]"
NCc1ccnnc1,"[76.8830301891108, 95.6976325361207, None, None, None, None, None, None, 101.2724224921, None, 76.5165649331087, None, 111.404810315129, 107.606498338123, 106.956399014124]"
C[C@]1(C=O)C=CCCC1,"[None, None, None, None, None, None, None, None, None, 101.167628489007, None, None, 86.3615536340073, 107.432050835993, 107.510489461009, 82.8807612110207, None, 95.6373916720231, None, 96.3408292609949, None]"
COC(=O)[C@@H]1CCC[C@@H]1C,"[92.024194850014, 100.688211613005, None, None, None, None, None, None, None, None, 98.0740091190064, None, None, None, 95.7804637240185, None, 95.1328744360127, None, 95.5897009880008, None, None, None, None, None]"
CCNC1(C#N)CCCC1,"[84.50851955712, 85.2527452310958, 72.1196093700809, None, None, None, None, None, None, None, 100.558944759082, None, None, 92.0103896521202, None, 95.3575226581233, None, None, None, None, None, None, None, None]"
CN(C)C1(C#N)CCCC1,"[81.0609851109781, None, 68.2604290199796, None, None, None, None, None, None, None, 93.4210298840187, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC/N=C(\N)NC#N,"[83.7492336670038, 79.9490391630032, 89.1909917149619, None, 108.822610780013, 91.1117967639634, None, None, 95.9950718019761, None, None, 85.7164743819951, None, 106.286846911031, None, 95.9580487709982]"
O=C(O)C1(CO)COC1,"[None, 113.965674544012, 97.236912113051, 83.9224261509946, 98.1154247130088, None, None, None, None, 113.346323161007, 97.4797580960086, None, 108.237772392028, None, None, None, None]"
C=CCC(O)(C=C)CC=C,"[None, None, 57.8538197640008, 84.8749848129795, 94.9766246950148, None, None, None, None, None, None, None, None, None, 106.222213484016, 106.972714248011, 109.876198391029, None, None, None, None, None, None]"
N/C(=N/O)C1CC1,"[102.685572759992, None, 63.3213056810009, 106.892393095964, None, None, None, 87.3109747510001, None, 84.2041776919966, 98.9311864130181, None, None, None, None]"
CCc1ccccc1C=O,"[79.0943719049852, 99.8322893369902, None, None, None, None, None, 96.8158535739726, None, None, 99.6490567090248, None, None, 87.614689107018, None, 111.146276606997, 110.897155534019, 111.530312115026, 110.393265807007, 87.6912452050031]"
C=C=C(CO)OC,"[None, None, 84.404980571989, 85.2979258789818, 79.0623689459947, 62.1723367020125, None, None, 83.2145959989982, None, 108.956270196997, 100.638010892989, None, None]"
NNc1ccncn1,"[69.3554322250329, 89.0667449330259, None, None, None, None, None, None, 80.6982849090377, None, 74.8442534480148, None, 105.538856183029, 106.23476366402]"
Cc1c[nH]c2ccncc12,"[110.268391516037, None, None, None, None, None, None, None, None, None, None, 89.2524875970207, None, None, 117.602716708032, 92.2959062470058, 112.961660144015, 106.571735997025, 105.063204361017]"
C#CC1(O)CC1,"[None, 127.332871261971, 93.6105376020039, None, None, None, 128.205108772016, 92.6642540300032, None, None, None, None]"
C=CC1(O)CC1,"[None, 104.358511754013, None, None, None, None, 109.119422537049, None, 106.295632037044, 91.1845878080293, None, None, None, None]"
CC1=C[C@H](C)OC(=O)C1,"[102.398801146967, None, None, None, None, None, None, None, None, 88.4367258970114, None, None, 110.958023907008, None, 101.597472153992, None, None, 81.9639705620168, None]"
CCC[C@@H]1CC(=O)N1,"[89.0868252209752, 87.8600451259693, None, None, None, None, None, None, 99.8787250030156, None, None, 97.0819173899073, None, 97.6052598960128, None, None, 99.8429569899989, None, 108.427280110013]"
Cc1ccc(CO)nc1,"[104.89879700304, None, None, None, 97.9861578590142, 87.4051011010121, None, None, None, 90.0820544950307, None, None, 110.514375044023, 112.094442706028, 78.6212301190383, None, 104.133863532045, 106.78571656602]"
CCn1ccnc1N,"[None, 66.1557638339786, None, None, None, None, 111.968313396954, None, 100.037484780007, None, None, None, None, 118.855224672009, 115.468558599035, 82.1867362569181, None]"
NC(=O)[C@@H]1CCCCC1=O,"[103.635621386019, None, None, None, None, None, None, None, None, None, 115.381962357003, None, None, 98.281714598017, None, 98.4191390689911, None, 96.8898996359997, None, 88.7743257390151, None]"
CC(=O)C1=CC(C)(C)N=N1,"[None, None, 102.642274638994, None, None, None, None, None, None, None, 93.900446760021, None, None, 118.042600517028, None, None, None, None, None, None]"
CC1=CC(C)(C)OC(=O)C1,"[102.406958764053, None, None, None, None, None, None, None, None, None, 88.3212642410176, None, None, None, None, None, None, None, None, None, None, None]"
CCc1ccc(N=O)cc1,"[76.9683714130024, 101.717326372975, None, None, None, 54.94719807592, None, None, None, None, 100.418382743009, None, None, 84.6459440280227, None, 111.626320992033, 113.176268221972, None, None]"
CC(C)=CCC/C(C)=N/O,"[98.2723019630408, None, None, 99.460176500038, 61.1300442530045, 97.964195044034, 98.9625618630102, None, 63.983327676006, 86.985925089036, None, None, None, None, None, 106.486394773026, 82.9184117510326, None, 85.9668504730407, None, 88.2189802740261, None, None, 82.8387181080198]"
C=C=CC1CC1,"[None, None, None, None, None, None, 87.6015114179978, None, 86.2680547930115, None, None, None, None, None]"
CC(C)C1=NCCCC1,"[77.5425421479795, None, 88.9688535289877, None, None, None, None, None, None, None, None, None, 85.5012387950035, None, None, None, 83.8320648550087, None, 97.840575771025, None, 97.4565402629959, None, 87.0631086960195, None]"
CC(C)[C@@H]1CCCCN1,"[87.3128572779953, None, None, None, None, None, None, None, None, None, None, None, 94.0083783080339, None, None, None, None, 97.7163289890177, None, 97.6667557780358, None, 98.8583953690235, None, 90.4629524580321, None, 93.3005481560375]"
C[C@@H]1CNC(C)(C)CC1=O,"[None, None, None, None, 81.217234851976, None, None, None, None, None, 100.617303096006, None, None, None, 89.8335609310161, None, 95.7522258190185, None, None, None, None, None, None, 91.7361682189922, None]"
O=C1O[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 112.488518357996, 111.482621431003, None]"
CC(C)(O)C1CCNCC1,"[84.5938607810115, None, 96.1513215430096, 81.8547839960071, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.9239139390053, None, None, None, None, 94.8178649180233, None, None, None, None]"
Cn1ncc2cccnc21,"[95.2960267759932, None, None, None, None, None, None, None, None, None, None, 93.1907340810294, None, None, 114.813439203012, 110.926020948018, 113.117282376014, 106.539733037999]"
C#CCN1CCC(O)CC1,"[None, 115.155431608005, 69.8197888850019, None, None, None, 96.699136899982, None, None, None, 131.607462570023, 78.9080017320277, None, None, None, None, None, 92.5456548290173, 103.704019867024, None, None, None, None]"
CNCc1ccoc1,"[83.8603027600444, 73.0796981400112, 101.064717012982, None, None, None, None, None, 91.4895571820084, None, None, 94.2386741110232, 82.3498885970412, None, 118.357610035017, 117.592676564022, 117.894508393009]"
CN1C=C(C(=O)O)CO1,"[62.6574011590363, None, None, 117.095061927066, None, 110.370675483029, None, None, None, 89.2073069490634, None, None, 105.549523836037, 105.702636032079, 79.9283313660555, None]"
CCOC(=O)c1cocn1,"[None, 95.4321962289704, None, None, 110.961788960927, None, None, None, None, None, 101.527191145991, None, None, 95.8645499300202, None, 120.833133040116, 117.800382042997]"
NC(=O)c1cocn1,"[None, None, 109.618919701, None, None, None, None, None, None, None, 121.274271867037, 117.836777565048]"
Cc1ncco1,"[113.42978185801, None, None, None, None, None, 90.3556484190177, None, None, 117.09506192703, 119.491518798008]"
CC(=O)c1oc(C)nc1C,"[None, None, 107.728235083959, None, None, None, None, None, 112.635982972981, None, 95.0287079419904, None, None, 88.89731750299, None, None, 87.809844405989, None, None]"
C/C(=N\O)c1ocnc1C,"[None, None, None, 120.41081948297, None, None, None, None, 112.197981691017, None, 89.3880295409995, None, None, None, None, 87.5029925050147, None, None]"
O=C(O)c1cocn1,"[None, None, 112.725716760004, None, None, None, None, None, 113.684550512044, 121.572966151032, 118.476209236039]"
C[C@@H]1C=CC(=O)C1,"[None, None, None, None, None, None, None, 101.215946682028, None, None, None, 111.185182165005, 115.023654718016, 91.8328046049265, None]"
C/C(=N/O)C1=CCCC1,"[None, None, 60.8545678020223, 112.046124513043, None, None, None, None, None, 89.4181499730304, None, None, 79.6428147710273, 111.320096600021, 77.4440232350142, None, 95.1297368910206, None, 85.7428297600356, None]"
C[C@@H]1C[C@H](O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.293130289012, None, None, None, 99.0460205600135, None, None, 104.610142863019, 107.147161749999, 107.411970548008]"
Cc1ncc(C=O)o1,"[114.755080865981, None, None, None, 106.481374700968, None, None, None, 89.612677763003, None, None, 117.624052014014, None]"
C=C(C)C#CCC,"[None, None, 133.53140516398, None, 122.166589664995, None, 111.167611913014, None, 89.1665188640237, None, None, 84.1872349490038, None, 101.847848245002, None, None]"
C1=C2CC[C@H](CCC1)C2,"[None, None, None, None, None, None, None, None, None, None, 106.73928090003, 93.5766521160181, None, 97.2544823650423, None, None, 94.4645773510235, None, 94.0209284880379, None, 81.410507624023, None, 99.4513913740245, None]"
C1=C2CCCC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 111.707897162041, 98.0005905660134, None, 95.948636136022, None, 95.8394495700123, None, 96.7041569720406, None, None, 82.2212492520093, None, 93.1173155280364, None]"
COC(CCCO)OC,"[None, 88.3036939890263, 88.0909684380283, 90.763529268951, 87.341095183031, 96.6156782030143, None, None, None, None, None, 93.0062464350315, 97.5826695720341, None, 97.6002398240254, None, 94.8630455660163, None, 104.981628191009, None, None, None]"
Cc1ccnn2cnnc12,"[109.334030615006, None, None, None, None, None, None, None, None, None, None, 88.3928002670153, None, None, 113.532693334035, 109.312695309025, 119.632080814045]"
C[C@@H]1NC(=O)N(N)C1=O,"[None, None, None, None, None, 89.6835862800023, None, None, None, 101.684695904986, None, None, None, 106.858507610014, 86.5297260460107, None]"
NN1C(=O)N[C@H](CO)C1=O,"[89.7256293829675, None, None, None, None, None, 97.0147739269698, None, None, None, 88.4693563650004, None, 107.072488179045, None, 95.0512982660047, None, 103.88536996803]"
CCc1ccc(C=O)o1,"[74.5198312950135, 110.823109471992, None, None, None, 106.636996932967, None, None, None, 101.161980908022, None, None, 82.0530768400058, None, 118.486876889012, 119.093050583015, None]"
CCO/C=C/C(C)=O,"[90.3543934010209, 69.2468731679859, 103.35010479099, None, 103.533337418991, None, None, 101.676538288042, None, None, 96.0509201030134, None, 107.087548395042, 115.96491821803, 94.559331210034, None, None]"
CCNC1=CC(=O)CCC1,"[80.1630197320694, 75.2464867170337, 102.822997231001, None, None, None, None, None, None, None, 101.023928928049, None, None, 88.1901148600633, None, 90.3744736890772, 113.077749309043, 92.7044146060445, None, 97.0988601330429, None, 86.2486020140427, None]"
CC(C)[C@@H]1C[C@H](O)CCO1,"[88.441118460036, None, None, None, None, None, None, None, None, None, None, None, None, 96.2040322990192, None, None, None, None, 98.6757902500208, None, None, 104.08303530303, 99.4576664640443, None, 94.8479853500186, None]"
CCC[C@@H]1C[C@H](O)CCO1,"[89.1972668050174, 89.0529397349538, None, None, None, None, None, None, None, None, 100.06070261302, None, None, 97.1233329840167, None, 98.6306096019922, None, None, 99.3880129650061, None, None, 104.400554857013, 99.2851014890163, None, 94.6038843489928, None]"
N#CC1CCC(N)CC1,"[None, None, None, None, None, 91.574898406007, None, None, None, 89.1853441340118, None, None, None, None, 90.3004276270144, 100.122826004041, None, None, None, None, None]"
CC(C)=CCCC#N,"[97.8851289100196, None, None, 100.749079986065, 68.0997867160285, None, None, 87.7596436860444, None, None, None, None, None, 106.970204212018, None, None, 92.2570006890327, None]"
CCC#CC(C)(C)CC,"[78.7078263609624, 123.227079874957, None, 120.385719122962, 76.5579805269684, None, None, 90.6913657339548, None, None, None, 87.3166223319858, None, None, None, None, None, None, None, 98.2195912069955, None, 99.3497349159958, None, None]"
CC(=O)N1C=CCC1,"[88.136776594984, None, 79.8398525969936, None, None, None, None, None, None, None, None, None, 116.150033373026, 79.5298631510271, None, None, None]"
O=C1CC[C@@H]1CO,"[None, None, None, None, None, 94.4300643560037, None, 91.6878500260428, None, 100.055055032034, None, None, 93.1442984150396, None, 103.957533503026]"
CC[C@@H]1OC(C)=CC1=O,"[90.2502269070342, None, None, None, 108.966937850006, None, None, None, None, 99.9377108490094, None, None, 97.8499884060013, None, None, 90.7133285490064, None, None, 118.752313196019]"
C=CCc1occc1CO,"[None, 85.4297027690058, 97.0938400610199, None, None, None, None, 106.731123283015, 85.002996649013, None, 109.846077959033, None, 107.00157966201, 75.0983945930152, None, 117.817952295024, 118.815691605002, 85.5068863760249, None, 105.732128955004]"
C[C@]1(CC=O)CCCO1,"[None, None, 84.0560855679782, None, None, None, None, None, None, 101.248577150017, None, None, 89.2192296199976, None, 87.5004824689853, 97.2507173110161, None, 96.577400154004, None, 92.4747463120179, None]"
C[C@@H]1COC1(C)C,"[None, None, None, None, 86.4726227270479, None, None, 98.581036391046, None, None, None, 93.5490417200165, None, None, None, None, None, None, None]"
C[C@@H]1CC(C)(C)O1,"[None, None, None, 87.0072603950178, None, None, None, 100.719587063033, None, None, None, 101.460675192017, None, None, None, None, None, None, None]"
C=CCc1cc(CO)co1,"[None, 85.1535988089895, 96.1243386560421, None, None, 105.777937112032, 84.6139410689965, None, None, None, 109.646530097038, None, 107.270781023043, 74.6127026270287, None, 118.811299042013, 84.6333938480187, None, 103.821364050013, 117.908313591046]"
CCO[C@@H]1CCNC1,"[86.8874061759994, 84.5863306729949, None, None, None, None, None, None, 101.355881189032, None, None, 93.2898805030288, None, None, 97.3097031570099, None, 89.7833602110358, None, 91.6056463470364, 87.4571843480233, None]"
CC(=O)N1CC[C@H](O)C1,"[88.0338651189584, None, 92.6993945339501, None, None, None, None, None, None, 97.1973790460081, None, None, 88.9745011100091, None, 98.1737830500042, None, None, 104.703014194999, 88.8753546880097, None]"
COC(=O)[C@@H]1CCC=CO1,"[92.7201023310049, 99.5072396749905, None, None, None, None, None, None, None, None, 98.2321413869995, None, None, None, 99.4934344770253, None, 84.1677821700172, None, 112.068714837022, 110.569595836026]"
Cc1nccn2cnnc12,"[103.513884640005, None, None, None, None, None, None, None, None, None, None, 89.2713128670445, None, None, 110.028683078036, 115.040597461045, 118.926760698042]"
CC(=O)C#Cc1ccco1,"[None, None, 107.474721448028, None, 147.105679852023, None, None, None, None, None, 94.6773029020215, None, None, 119.163331591016, 118.818201641031, 117.865642979011]"
CC/N=C/C=C(/C)NCC,"[70.5163238749912, None, None, None, None, 95.9229082669799, 97.4377149930077, 67.7471266579914, 70.4523179570101, 100.821871030024, None, None, 76.2617962790385, None, 89.785242738031, 112.249437429029, 84.7319127610197, None, None, 82.3222782010396, 78.5245937330326, None, 100.761630166034, None, None]"
CN1CC1(C)C,"[76.9482911249817, None, None, 93.4806432390108, None, None, 92.4935715820061, None, None, 103.569105432008, None, None, None, None, None, None, None]"
COc1cc(N)nc(C)n1,"[83.1261172299719, 105.826882814015, None, None, 109.845450450035, None, None, 101.018908856026, None, None, 97.5556866850309, None, None, 115.927895187016, 101.599354681023, None, 92.8198762620027, None, None]"
CCCN1CCC(=O)CC1,"[88.2905162999882, 79.5455508759875, 81.9100047880104, None, None, None, None, None, None, None, 100.189341958016, None, None, 96.1306137460262, None, 91.8277845330462, None, 91.1274844889952, None, 89.6026376190284, None, None, None, None, None]"
C1=Cc2ncncc2CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 116.438060004012, 106.968949194021, 105.44723986901, 79.6723076939885, None]"
C1=c2cccnc2=NCO1,"[None, None, None, None, None, None, None, None, None, None, None, 106.717318085014, 109.692338254029, 113.233371541006, 101.772547165014, 55.6832661330235, None]"
C1CO[C@@H]2CCN2C1,"[None, None, None, None, None, None, None, None, None, 99.0968487890279, None, 95.2778290150391, None, None, 103.403443056034, None, 97.4314399030236, None, 92.3473619850185, None]"
NC(=O)O[C@@H]1CCOC1,"[107.464681304018, None, 100.727117171014, None, None, None, None, None, None, 114.01524775503, None, None, 98.4749873700284, None, 93.8038103740153, None, 91.8660625820209, None]"
CN[C@@H]1CCCCC1=O,"[85.2125846550189, None, None, None, None, None, None, None, None, 90.6242222710173, None, None, 95.4234111030283, None, 99.2800814170289, None, 98.1988834100121, None, 97.4025744890251, None, 89.6842137890364, None]"
C#CCC(C)(C)C=O,"[None, 125.164200157989, 64.2029558260222, 78.0276066050033, None, 82.0775496910154, None, 131.644485601036, 88.9914438530377, None, None, None, None, None, None, None, 88.4781414910495]"
C=C1CCCC12OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 109.295752565996, None, 83.3714732489945, None, 96.1406538900009, None, 97.528703797992, None, None, None, None, None]"
CC1=CCCC12OCCO2,"[106.951378942029, None, None, None, None, None, None, None, None, None, None, 88.1869773150356, None, None, 111.333274289024, 84.795291170038, None, 96.9394728470172, None, None, None, None, None]"
CC(=C1CC1)C1CC1,"[None, None, None, None, None, None, None, None, None, 88.5063793960139, None, None, 95.1215792740056, None, None, None, 94.741936329001, None, None, None, None]"
C=CC1=C(C)CCCC1,"[None, 111.584277888997, None, 98.4743598609944, None, None, None, None, None, 108.766134970013, None, 97.6899736110129, 84.4294534230343, None, None, 77.8293137610402, None, 97.6516955620382, None, 97.2846027970376, None, 85.8990795010335, None]"
NCCCN1CCCC1,"[86.7926523170246, 80.9599561620191, None, 77.8876720979999, None, None, None, None, None, 98.5007152389991, None, 90.7390564180128, None, 97.1917314650224, None, 90.1937510969984, None, 89.5147863590005, None, 96.1776769210144, None, None, None, None, None]"
O=C=Nc1cccc(O)c1,"[None, None, 108.392767114993, None, None, None, None, 112.913341950994, None, None, 113.491277739997, 111.360884685025, 112.587037270997, 90.1077823640014, 113.660705169997]"
COCc1ncn[nH]1,"[85.4184076070343, 76.57994334202, 107.460288741029, None, None, None, None, None, None, None, None, 84.9283230780232, None, 116.588662164024, 110.277804151049]"
CC(C)c1ncn[nH]1,"[79.1671629490154, None, 108.274167914007, None, None, None, None, None, None, None, None, 85.4290752600073, None, None, None, 116.316950766997, None]"
c1n[nH]c(-c2ncn[nH]2)n1,"[None, None, None, 133.041320635005, None, None, None, None, None, None, None, 117.344183000007, 108.614905301003, None, None]"
COC(=O)c1cn[nH]c1C,"[94.1175648740436, 101.030204017998, None, 117.786576844996, None, None, None, None, 114.226090778997, None, 97.9058367070386, None, None, 116.06531965799, 109.081771997037, 90.1215875620379, None, None]"
CCC(C)(C)C(C)(C)O,"[86.2881350809786, 80.4466537999596, 82.8581708870064, None, 76.3967107139832, 82.3097280209642, None, 93.9412348449894, 99.1683848149899, None, None, 94.942111699995, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.09596364599]"
N#CCCCCCCN,"[None, None, 83.3545305060373, 89.9797705280393, 88.326911822039, 87.3806282500026, 81.3828972280214, 86.5422762260147, 92.1465591050261, None, 96.2649006720082, None, 97.7282516600233, None, 93.3036857010296, None, 95.2803390510328, None, 90.4729926020068, None, 97.4257923220378, None]"
CC1=C(C)C[C@H](C#N)CC1,"[99.5586954130032, None, 99.6227013309843, None, None, None, None, None, None, None, 87.161000100022, None, None, 87.034243282021, None, None, 84.5147946470328, None, None, 98.9236563050371, None, 83.4681096350359, None]"
N#CCc1ncc[nH]1,"[None, None, 101.549153961043, None, None, None, None, None, 80.9273256940302, None, 116.184546368046, 119.659063700941, None]"
C=CCOCC(C)C,"[None, 95.667512104054, 70.6656710170421, 86.3646911789993, 84.5731529840282, 89.1709114270483, None, 109.699240853047, None, 107.110138719021, 79.506017809016, None, 94.280717214024, None, 96.1688917950366, None, None, None, None, None, None]"
C=CCOCCCCC,"[None, None, 70.6204903690135, 85.5602246409616, 85.6562335180045, 88.6914945509746, 87.2639115759762, 89.3773618880264, 109.590681796, None, 107.064958071028, 79.4018513150293, None, 93.5760246070197, None, 98.1756655769994, None, 97.0499144310238, None, 96.8290312630107, None, 100.162986580011, None, None]"
NC(=O)NCCOCCO,"[100.42967790498, None, 98.0150232730126, None, 82.6893709659688, 88.5095169410417, 88.7266350549929, 85.2176047270062, 97.234402076986, None, None, 105.680045707993, 93.1719088110413, None, 96.2830984330336, None, 95.6712771580088, None, 93.9249196109949, None, 106.147539913026]"
NNc1ccc(N)cc1,"[53.9632639640143, 83.8803830479937, None, None, None, None, None, None, None, 79.1684179670123, None, 73.5666451240302, 111.517134426023, 111.399790243034, None, None, None, None]"
CNC[C@@H]1CCCN1C,"[82.120220302979, 82.3091005120015, None, None, None, None, None, 77.7019294340052, None, 91.4443765340155, None, None, 92.6454287600507, 86.9156440810351, None, None, 96.2109348980375, None, 96.0829230620396, None, None, None, None, None, None]"
N#C/C=C/N1CC1,"[None, None, None, 94.8906559620179, None, None, None, 108.462420614031, 103.582283121046, 104.277563093039, None, None, None]"
N#C/C=C/N1CCCC1,"[None, None, None, 105.260869695982, None, None, None, None, None, 107.547512491987, 105.998820280009, 89.3014332990041, None, 97.4000644529958, None, None, None, None, None]"
CC1=NNC(=O)[C@H](C)C1,"[101.636377712037, None, None, None, None, None, None, None, None, 86.7355489980261, None, None, 101.31823064902, None, 100.817478467035, None, None, 83.5829437820313, None]"
CN(C)Cn1ccnc1,"[81.5109090639836, None, 76.2981918010179, 77.3599370290482, None, None, None, None, None, 92.2268802570374, None, None, None, None, None, 90.3518833650272, None, 118.69960244001, 115.429653041026, 114.699860074013]"
C=C1C[C@@H]1OC(C)(C)C,"[None, None, None, None, 74.6641583649701, 85.1899943310046, None, None, None, 105.838177976022, None, 93.6193227280174, None, None, 100.313588740023, None, None, None, None, None, None, None, None]"
CC1=CCN(C)C1,"[107.167869547018, None, None, None, 76.8635774100173, None, None, 87.15786255503, None, None, 114.03721057001, 76.3716103540109, None, 89.8078330620097, None, None, 77.0719103980263, None]"
C=C(COC)COC,"[None, 95.4014482879767, 72.091998974008, 84.4827916880066, None, None, None, 110.573988399015, None, 81.07039774599, None, 95.3324222980083, None, None, None, None, None, None, None]"
CC1=CCNC1,"[106.554165745016, None, None, None, None, None, 87.3304275300045, None, None, 113.517633118002, 75.9794172290024, None, 89.9264322629956, 76.707955178, None]"
C=C(C)C(OC)OC,"[None, 102.903945892047, 94.4513996620211, 75.1442027500066, None, None, None, 110.386990717023, None, 89.3629291810272, None, None, 83.5007401030248, None, None, None, None, None, None]"
CC1=CC(C)(C)OC1,"[107.42138318302, None, None, None, None, None, None, None, None, None, None, 114.442581384021, None, None, None, None, None, None, None, None]"
CNC(C)(C)C(N)=O,"[82.2488596480109, 77.9272051650071, 76.853537266007, None, 81.0089018640026, 101.743054242017, None, 93.393419488017, None, None, 94.219848841035, None, None, None, None, None, None, 114.255583702029, None]"
CC[C@](C)(NC)C(N)=O,"[89.2499775609913, None, None, None, 80.9461509639827, None, 101.194611376011, None, 98.542758342, None, None, 96.9589256260038, None, 100.062585140015, None, None, 93.0821750240181, 92.0342349940244, None, None, 114.079253673011, None]"
C#CCNCC(=O)O,"[None, 116.700986275026, 70.3029708149948, 77.9830534660088, 85.4767659440296, None, 109.286967440018, 132.07872182901, 81.1193434480448, None, 94.3014250110431, 77.2689482240282, None, None]"
CC1=N[C@H](C)[C@H](C)O1,"[108.205141924003, None, None, None, None, None, None, None, 94.0899544780063, None, None, None, 100.619813131999, None, None, None, None, None, None]"
CC1=C[C@H](C)OC1,"[107.657954075958, None, None, None, None, None, None, 88.0602204969989, None, None, 114.59820361602, None, 101.580529410999, None, None, 79.9377440009961, None]"
Nc1cc(N)c(N)cn1,"[105.722716320028, None, None, 109.446982235007, None, 106.396660986003, None, None, None, 92.0430201200379, None, 112.870043830032, 88.1907423690261, None, 81.1689166590266, None, 105.560191489011]"
O/N=C/[C@@H]1CCCO1,"[62.9805682940051, None, None, None, None, None, None, None, 82.203679000018, None, None, 96.9219025950259, None, 96.6646239050334, None, 92.462196132014, None]"
N[C@H](C=O)CCCC(=O)O,"[None, None, None, None, 87.8481224549994, 84.2117077999776, 94.5298382870371, None, 109.843567922968, 99.2562360750178, None, None, 87.3335650750144, 97.3467261880591, None, 93.7178416410184, None, 91.5843110410545, None, 112.33791619802]"
O=C(O)/C=C/CCO,"[None, None, 106.846584939009, None, 103.278568764993, 71.8842934949973, 96.547279721973, 113.117909884905, 111.960155780011, 108.183806618021, 83.2340487780204, None, 93.9211545570044, None, None]"
C=C(C#CC(C)(C)C)CO,"[None, 135.585242120967, None, 118.249050978006, 72.807359234021, None, None, None, 83.707190564003, 111.190829746027, None, 101.539741326031, None, None, None, None, None, None, None, None, 78.2629224800156, None, None]"
CC(=O)C[C@H](C)C=O,"[86.8378329650175, None, 85.5953651450155, None, None, None, None, 95.4918095839982, None, None, 91.5052449070045, None, None, 100.400812491017, None, None, 89.4294451350019]"
CC1=C(C(=O)O)C(=O)CC1,"[113.084024398991, None, 114.017757790988, None, None, None, None, None, None, None, 92.2846110850343, None, None, 115.494286468005, 91.734913201031, None, None, None]"
C=C[C@H](O)[C@H](C)N,"[None, None, None, None, None, None, 110.818716909039, None, 106.894903132029, None, 106.286219402032, None, 101.04965679702, None, None, 101.121820332016, None]"
C=CC(=O)OCC(C)(C)O,"[None, 104.712426830046, None, None, 97.0097538550181, 85.1015155620139, 86.3107254049929, None, 97.9089742520307, 110.956768889047, None, 111.315704037033, 99.676039596028, None, None, None, None, None, None, None, 106.048393491026]"
N#Cc1cocc1C(=O)O,"[None, None, None, None, None, None, 114.302019367983, None, None, None, 120.002311124038, 120.275277539026, 114.686054876013]"
O=Cc1cocc1C(=O)O,"[None, 105.451004923001, None, None, None, None, 115.046872550958, None, None, None, None, 119.78519300998, 119.306403642976, 114.726842960981]"
O=C(O)c1ccoc1CO,"[None, 114.004580102021, 118.973823873031, None, None, None, None, 111.696601999998, 81.0754178180486, None, 113.932416567061, 119.526031793063, 118.752313196019, 79.1671629490154, None, 110.488019666053]"
COC(=O)C[C@H](C)C(=O)O,"[96.2699207438529, 102.286477035858, None, 95.4930646018881, None, None, None, None, 112.07875498089, 98.4448669379261, None, None, 95.4121159408784, None, None, 100.944235284894, None, None, 114.991024249885]"
NC(=O)N(CCO)CCO,"[98.8019195590234, None, 92.1183212000618, 91.5297177580497, 81.5121640820161, 97.6265952019946, None, None, None, 109.351600867069, None, 94.0535589560268, None, 90.1950061150666, None, None, None, None, None, None, None]"
NNc1ccccc1O,"[52.0543815860184, 86.4826628709869, None, None, None, None, None, None, None, 76.1984178700202, None, 78.3758741000157, 111.071603036007, 111.940703001024, 111.505839264016, 113.023156026002, 77.6147056830114]"
CC(=O)C/C(C)=C/C(=O)O,"[84.937108204001, None, 67.7923073059844, None, 100.060075103986, None, 106.367168063042, None, 111.635106118011, 95.4152534860132, None, None, 85.4127600260129, None, 86.6445601930061, None, None, 111.032069969, 112.992408085008]"
CC(C)C#C[C@H](C)O,"[77.4057451860039, None, 121.895505776966, None, None, None, None, None, None, None, 84.6917521849071, None, None, None, None, 102.009118057987, None, None, None]"
c1cc(-c2ccno2)on1,"[None, None, 130.354954605975, None, None, None, None, None, None, None, None, 116.074104784039, 121.332630204032, None, None]"
Nc1ccc(N)c(N)c1N,"[104.820358378024, None, None, None, None, None, 106.514005169028, None, None, None, 82.0104062280422, None, 111.941958019021, None, None, None, 83.5026226300201, None, None, None]"
C=C(C)[C@H](C)N,"[None, 99.0799060459993, None, None, None, 110.27278407899, None, 88.7429502890052, None, None, None, 100.348101735008, None, None, 99.7933837789993, None]"
CN(C)/C=N/C(C)(C)C,"[83.5528233500003, None, 90.0418939190251, None, 77.8669643010165, 73.6683015819875, None, None, None, None, None, None, None, None, 95.6166838750397, 100.39955747302, None, None, None, None, None, None, None, None]"
CC#CC(=O)OC,"[128.845167952005, None, 122.832376713991, None, None, 93.0614672269634, 90.2947800459217, None, None, None, None, None]"
CC(C)(O)CCC(=O)O,"[86.5429037349774, None, 95.2947717579963, 82.5946171070297, 84.3171293120325, 92.4571760600266, None, None, None, None, None, None, None, None, 106.006977897024, 96.2548605280336, None, 92.0825531870094, None, 108.580392306019]"
CCOC(=O)[C@H](C)NN,"[90.365688563028, None, 101.17013852493, None, None, None, None, 67.6184873130309, 101.520288547009, None, None, 96.2398003120359, None, None, 102.112657043011, None, None, 80.2458509200029, 80.8714773930285, None]"
CC(=O)c1nc[nH]c1C,"[88.1461892299602, None, 106.54475310995, None, None, None, None, 114.579378345997, None, 94.5624687550261, None, None, None, 95.6060162219953, 87.6190816700069, None, None]"
NC(=O)C1=C(C(N)=O)CC1,"[None, None, 104.607632827026, None, None, None, None, None, None, None, None, None, None, None, 89.8523862010042, None, None, None]"
CCCN(C)N(C)CCC,"[89.4696057109719, 80.1536070969861, 64.6014240410149, 64.1113395120038, 56.9382841330294, None, None, None, None, 99.851114607014, None, None, 97.363668931052, None, 90.4867978000076, None, 91.1061491830133, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)N(C)CC,"[82.0932374159758, 64.6102091669927, 64.6177392750094, 57.292199208992, None, None, None, 100.597850317019, None, None, 90.365688562921, None, 92.1534617040087, None, None, None, None, None, None, None, None, None, None]"
CN1C=C(C(N)=O)C=CC1,"[65.9486858640377, None, None, 107.908957676037, 96.9871635310395, None, None, None, None, None, 89.9866731270575, None, None, 106.44874423305, 108.734132011058, None, 107.995553918068, 111.11113610305, 69.2694634920359, None]"
Cn1cnn(C)c1=N,"[64.2650792169723, None, None, None, 71.0948871729929, None, None, None, 93.6732885020238, None, None, 116.978972762002, None, None, None, 102.022295747025]"
CC(C)(C)OC(=O)CNN,"[88.0570829520068, None, None, None, 100.818733484961, None, 82.6623880790013, 62.401377487005, 67.1246377300293, 102.196115740015, None, None, None, None, None, None, None, None, 78.8214054900323, None, 80.1981602360163, 81.3207738370356, None]"
CC(C)(C)COC=O,"[87.3668230520017, None, None, 86.3483759450049, 96.7813405790241, 100.452268228994, None, 101.232261916023, None, None, None, None, None, None, None, None, 97.3084481390131, None, 98.0633414660333]"
CC(=O)N[C@@H](CO)C(N)=O,"[98.240926513013, None, 104.964057939018, None, None, 101.707913737963, None, 109.152680514001, None, 97.3291559360321, None, None, 113.967557071043, None, 100.001089258063, None, 108.242164955016, 120.964909929997, None]"
Cc1ccc(N)c(O)c1C,"[102.132109822034, None, None, None, 105.978739992024, None, 113.081514363033, None, 103.407835619023, None, 89.3861470139329, None, None, 111.503329228023, 111.256718191039, 82.6542304620576, None, 75.3475156660283, 88.7040447310499, None, None]"
Cc1cc(N(C)N)ncn1,"[100.471093499018, None, None, None, 60.8539402930239, None, None, None, None, None, 92.467216204037, None, None, 112.150291007066, 91.6294916890475, None, None, 81.5303618430415, None, None]"
CC(C)n1cccc1C=O,"[82.2438395759879, None, 85.1755616240053, None, None, None, None, 109.783327059013, None, None, None, None, None, 96.2605081090193, None, None, None, 115.899657282016, 117.983614670998, 117.475332380997, 90.0895846030117]"
CC[C@H](O)c1ccncc1,"[91.3791155980019, None, None, None, None, None, None, None, None, None, 99.7845986530393, None, None, 97.999963057015, None, None, 104.330901358011, 112.041731950019, 105.986897609039, None, None]"
CC(C)[C@@H]1CCCC(=O)C1,"[86.433089660005, None, None, None, None, None, None, None, None, None, None, None, None, 94.5693713540087, None, None, None, None, 97.1697686500065, None, 97.1904764470256, None, 89.4777633280226, None, 89.3635566900256, None]"
C=CCOC(=O)OC,"[None, 99.2857289980147, 79.9634718700025, 104.058562451985, None, 103.869682242998, 93.524568869007, 110.524415188033, None, 108.042617093021, 83.025088281013, None, None, None, None]"
CCCC[C@](C)(O)CCC,"[89.3397113479788, 86.3960666289915, 87.8933031029923, None, None, None, None, 87.6247292509927, 88.0865758750037, 100.100863189026, None, None, 97.1007426600381, None, 96.1017483320278, None, 96.823383682025, None, None, None, None, 104.132608514012, 96.8673093120211, None, 96.5027265830142, None, 99.9979517130356, None, None]"
C[C@H](O)c1cncn1C,"[None, None, None, None, None, None, None, 79.6258720280344, None, 100.09521560804, None, None, None, 104.794630509017, 115.086405618036, 115.097700780008, 93.0802924970229, None, None]"
CC(=O)Cc1cc(C)on1,"[86.2197366000086, None, 74.8712363349823, 101.736779151997, None, None, 112.76399480905, None, None, None, 94.5310933050339, None, None, 84.6553566630346, None, 120.292220282019, 90.2207339840373, None, None]"
C=C=CC[C@H](C)O,"[None, None, None, None, None, None, 90.345608275043, None, 87.0242031380107, 87.8751053420383, None, None, None, None, None, 105.197491287035]"
CCCC[C@H](O)CCO,"[89.0905902750014, 86.2843700269524, 89.14141850398, None, None, None, 88.8301740399811, 96.2912560499773, 100.080782901005, None, None, 97.0135189090086, None, 95.7911313769916, None, 98.874710603018, None, None, 104.010244259, 99.3855029290125, None, 94.1031321670087, None, 104.249952697001]"
CCCCC[C@H](O)CCO,"[89.1658913550253, 87.3454877459843, 86.5127833029821, 89.0046215420044, None, None, None, 88.7592655230175, 96.2372902760066, 100.015521965027, None, None, 97.0210490170253, None, 97.2243619330114, None, 95.7164578060018, None, 98.8734555850211, None, None, 104.005851696011, 99.3779728210315, None, 94.0679916630261, None, 104.015264331023]"
NCCNCCN1CC1,"[87.7935291721015, 75.2948049101257, 83.4354791670826, 82.591479562109, 78.4574502700952, 78.9682425960896, None, None, None, 98.7517188391145, None, 90.4654624941328, None, 90.3380781671334, None, 92.347989494124, 88.1104212171219, None, 93.7115665511055, None, 104.808435707125, None, None, None]"
CC(C)COC[C@H](C)O,"[89.0466646451123, None, 84.8090963681102, 86.8108500781213, 88.0570829521138, None, None, None, None, None, None, 96.1262211831087, None, None, None, 94.5442709941077, None, 95.7315180221064, None, None, 102.004097986107, None, None, 105.562074016113]"
CC1=CC(=O)C(C)(C)CC1,"[100.904702217994, None, None, None, None, 77.8562966479721, None, None, None, None, 86.6012620720084, None, None, 111.576747781016, None, None, None, None, None, None, 97.541253977996, None, None, None]"
CC1=CC(=O)C(C)(C)C=C1,"[102.559443451025, None, None, None, None, None, None, None, None, None, 85.7246319990102, None, None, 112.686183692997, None, None, None, None, None, None, 108.62620046301, 110.501824864019]"
COC1(C)C=CC(=O)C=C1,"[86.3257856210262, None, 51.7644724280369, None, None, None, None, None, None, None, 95.4554140620188, None, None, 101.905579073035, None, None, None, None, None, None]"
CC1(O)C=CC(=O)C=C1,"[51.8554612330212, None, None, None, None, None, None, None, None, 102.034845927065, None, None, 105.679418199066, None, None, None, None]"
CC1(C)OOC(=O)C1(C)C,"[None, None, None, None, None, None, None, 81.5529521670201, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC1(C)CCC(=O)CC1,"[86.7970448800135, 85.7735777009223, 87.1384097760077, None, None, None, None, None, None, None, 94.0341061770403, None, None, 100.182439358998, None, None, None, None, None, None, None, None, None, None]"
CCCCNC(C)(C)C#N,"[88.1656420090181, 87.9516614399876, 82.9987329030082, 85.7327896160253, 73.4342407250434, 72.5519630709881, None, None, None, 100.298528524062, None, None, 95.8407045880448, None, 97.6435379450231, None, 92.1842096450381, None, 95.8601573670313, None, None, None, None, None, None]"
CCCNC(C)(C)C#N,"[89.7331594910198, 82.8067151489936, 85.905982100016, 74.2198819930217, 72.5921236469937, None, None, None, 99.1169290770128, None, None, 97.4414800470339, None, 92.4647061680433, None, 96.0277022700364, None, None, None, None, None, None]"
CCNC(C)(C)C(=O)O,"[84.3936854100176, 83.7592738109785, 73.9801735549849, 67.3041053040042, None, 86.5981245270164, None, 109.734381356994, 100.608517970028, None, None, 91.8754752170328, None, 94.8272775530352, None, None, None, None, None, None, None]"
O=C1CCCc2cc[nH]c21,"[None, None, None, None, None, None, None, None, None, None, None, 91.3891557420122, None, 97.4245373040053, None, 87.0185555569893, None, 117.795989480008, 117.509845376017, 103.317474323001]"
Cc1ccn(CCN)c1,"[108.372059317974, None, None, None, 80.5514478030161, 74.9710102659801, 87.4163962629836, None, None, 89.6384056320094, None, None, 117.309042495989, 117.484745016009, 91.8804952890201, None, 90.9417418250004, None, 98.3607807319957, None, 117.8248548939]"
C#C[C@H](C)N1CCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 131.554751814013, None, 101.60688478904, None, None, 91.6476894500372, None, 96.5416321410229, None, 93.900446760021, None]"
C[C@@H]1CCN(CCN)C1,"[None, None, None, None, 77.4427682169817, 72.1760851800097, 86.0434065710258, None, None, 100.553924687023, None, None, None, 95.8413320970075, None, 89.2543701240159, None, 88.8113487700287, None, 87.4810296899988, None, 98.1442901270073, None, 89.4162674459995, None]"
CC(C)(C)C(=O)CC=O,"[76.8227893249776, None, None, None, None, 73.9299728350046, 76.9250732920047, None, 99.7419280410043, None, None, None, None, None, None, None, None, 88.7153398930214, None, 89.1389084680221]"
CCc1ccn(CCN)c1,"[78.463725360008, 106.367168063006, None, None, None, 80.7873911869911, 75.0199559680349, 87.4214163350423, None, None, None, None, None, 87.2532439230388, None, 117.097571963024, 117.44646696707, 91.8905354329948, None, 90.9254265910416, None, 98.3921561820235, None, 117.819207313021]"
CC[C@@H]1CCN(CCN)C1,"[89.7632799229795, None, None, None, None, 77.6009004849749, 72.3643378799981, 86.0151686659901, None, None, 99.833544354987, None, None, 97.3448436609925, None, None, 95.9768740409863, None, 89.2179746020008, None, 88.9776386550012, None, 87.3128572779953, None, 98.1587228340065, None, 89.2926481729906, None]"
Cc1cc(C)n(CCN)c1,"[108.359509138113, None, None, 110.10461166713, None, None, 74.437627616114, 87.0179280481336, None, None, 89.3259061501206, None, None, 117.211778601128, 86.2818599911371, None, None, 91.3558977651319, None, 90.6656378651268, None, 98.3827435471187, None, 117.651662410123]"
C#CC[C@]1(C(C)(C)C)CO1,"[None, 121.943823969987, None, None, 85.1692865339498, None, None, None, None, None, 131.562909430992, 87.2124558379991, None, 100.387007293016, None, None, None, None, None, None, None, None, 102.444609303994, None]"
CC(=O)C(C)(C)CC(=O)O,"[83.8408499809865, None, 77.7627978069942, 75.3719885170378, None, 71.0208411110015, 93.2716827420034, None, 110.673134821014, 94.3114651550177, None, None, None, None, None, None, None, None, 92.4151329570258, None, 111.354609595041]"
Cc1cc(C)n(CCO)c1,"[108.361391665108, None, None, 110.138497153115, None, None, 80.9794089411127, 97.3097031571169, None, None, 89.5492993541274, None, None, 117.275784519109, 86.8146151321475, None, None, None, None, 95.8934153441257, None, 104.8467137561, 117.577616348131]"
C[C@@H]1NCCC1(C)C,"[None, None, None, None, None, 85.3983273190136, None, None, 99.4488813380308, None, None, None, 91.0113953240386, 89.0065040690353, None, 96.0396249410063, None, None, None, None, None, None, None]"
Cc1ccn(CCN)c1C,"[107.977983666006, None, None, None, 76.4199285469603, None, 86.9840425619694, None, 110.133477080843, None, 88.9098676829583, None, None, 117.344182999972, 117.459017146967, 91.4851646189838, None, 90.6141821269713, None, 98.4134914879697, None, 84.9019676998757, None, None]"
O=C1CC=COC1,"[None, None, None, None, None, None, None, None, None, 112.101345305011, 109.632097390003, 80.6355340090178, None]"
C#CCC[C@H](C)O,"[None, 124.307022863977, 79.7840042959919, None, None, None, 131.422974923989, 87.7263857090214, None, 100.353749315993, None, None, 100.778572908991, None, None, 104.69862163201]"
C#Cc1ccn[nH]1,"[None, 145.571420347009, None, None, None, None, None, 126.540954904044, 119.925127517019, 115.778548045037, 106.893020605034]"
NCC1(CN)COC1,"[86.9231741890161, 84.1797048409514, None, None, None, None, None, None, 99.9352008130157, None, 90.5997494200078, None, None, None, None, None, 94.4457520810354, None, None, None]"
CC(C)[C@H](N)C(=O)NN,"[87.0016128140678, None, None, None, None, None, 83.2447164310292, 82.924059332054, None, None, None, 94.1144273290515, None, None, None, None, 98.5352282340547, None, 81.5008689200446, 87.5676259320655, None]"
CCOC1CCC(=O)CC1,"[87.0405183720409, 86.734921488992, 86.8535206900136, None, None, None, None, None, None, None, 101.29375779801, None, None, 93.4122447580052, None, 94.9389741550386, None, None, None, None, None, None, None, None]"
CC(C)C1(C(C)C)CO1,"[None, None, 89.4237975540162, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.928796906012, None]"
N#CC1=CCC1,"[None, None, None, None, None, None, 111.843439105984, 87.0775414030009, None, 92.6322510709948, None]"
O=C(O)C1=CCC1,"[None, None, 107.543747437996, None, None, None, None, 112.682418639006, 111.775040624907, 86.719233763996, None, 92.0430201200022, None]"
COC1(OC)C=C1,"[71.3264379940503, 93.7642773070081, None, None, None, None, None, 95.761010945032, None, None, None, None, None, 106.360892973022, None]"
N#CCC1=NCCN1,"[None, None, 96.7173346610074, None, None, None, None, None, None, None, 84.6446890100259, None, 90.4472647330361, None, 91.9765041660274]"
C[C@@H]1CN1CCC#N,"[None, None, None, 81.4644733980295, 79.3165100910308, None, None, None, 98.5848014450365, None, None, None, 105.186196125027, None, 94.1106622750253, None, 92.6523313590333, None]"
CC[C@H](N)CCNCCO,"[89.6760561720213, None, None, None, 81.7355572860228, 82.2720774810236, 85.2903957710008, 81.382269719023, 97.8499884060013, 99.4394687030189, None, None, 98.1455451450041, None, None, 98.5703687380016, None, 97.6811884849994, None, 90.4830327460171, None, 93.0413869390141, None, None, 92.4590585870219, None, 103.990163971015]"
CC1(C)CN1CCCN,"[93.2070493149882, None, None, None, 77.2319251930147, 82.0938649250099, 81.5937402520241, 86.4563074930177, None, None, None, None, None, None, None, 103.57475301303, None, 91.3238948060343, None, 98.1976283920153, None, 90.1818284260285, None, 97.8060627760408, None]"
CC1(C)CN1CCC#N,"[93.9161344850171, None, None, None, 79.3579256849975, 77.4283355099825, None, None, None, None, None, None, None, None, None, 104.195986922995, None, 92.1641293570174, None, 92.7351625470025, None]"
NCCCCNCCCO,"[86.6633854630299, 80.6800871480123, 88.0520628799838, 82.0982574880344, 83.7253883249927, 86.2661722659984, 84.8009387510238, 88.730400109019, 97.916504359976, 97.427047339999, None, 90.467345021021, None, 95.5595805560055, None, 95.9975818380054, None, 91.0408882469998, None, 92.9679683860211, 90.9047187940225, None, 96.9909285849943, None, 91.4073535030019, None, 104.879344224017]"
NCCCCN1CC1,"[86.6696605530141, 80.9373658380048, 88.3319318939906, 84.2713211550055, 79.3340803430221, None, None, None, 98.7404236770003, None, 90.5420185920108, None, 97.3743365840251, None, 95.989424221026, None, 94.6641252130191, None, 104.672266254005, None, None, None]"
CCCC(=O)NC(N)=O,"[89.6007550919974, 84.9565609829876, 89.6020101099943, None, None, None, 104.780197802018, None, 100.727117171014, None, None, 97.9221519409974, None, 92.0198022870251, None, 116.12430550402, None, None]"
CC(C)C(=O)NC(N)=O,"[81.4500406909946, None, 87.1980231309999, None, None, 106.941338797983, 106.092319120987, None, None, None, None, 88.1261089420109, None, None, None, 116.125560522017, 117.548123424992, None]"
CCCCC(=O)NC(N)=O,"[89.8649363810082, 87.9083633189543, 85.2376850149912, 89.5179239039569, None, None, None, 105.663102965, None, 99.3804828569895, None, None, 97.107645258985, None, 98.1524477439867, None, 91.7129503860151, None, 116.088537491003, None, None]"
C=C(C)C(OCC)OCC,"[None, 101.016398819997, 94.2687945429828, 74.9258296179515, None, None, None, None, None, 110.422131221006, None, 89.3811269420169, None, None, 82.893311390989, None, None, None, None, None, None, None, None, None, None]"
C[C@]12CCC[C@H](CC1)N2,"[None, None, None, None, None, None, None, None, None, None, 100.607890460994, None, None, 97.6297327470223, None, 95.8551372950083, None, 97.6153000400231, None, None, 96.3778522920084, None, 96.5667325009952, None, 93.0752724249999]"
NCCCCNCCO,"[None, 81.2279025049847, 89.1445560489721, 82.5870869989774, 84.2550059209753, 87.5726460039815, 82.4000893170215, 97.9328195940062, 98.0432611780127, None, 90.6192021989943, None, 97.4490101550149, None, 96.5127667269888, None, 88.6369012680054, None, 92.7044146059731, 90.5263308670148, None, 92.6692741019905, None, 104.430675289009]"
c1coc(-c2nnco2)c1,"[None, None, None, 133.583488410992, None, None, None, None, None, None, None, 118.933035787991, 118.434793642, 119.809665861025, 119.721814600997]"
C=CCCC/C=C/CO,"[None, 99.1514420720327, 74.7927977100377, 74.657883274986, 99.8329168460243, None, 97.4759930420181, 81.2002921090187, 109.612644611016, None, 105.573996687011, 83.1825930400077, None, 96.930060212041, None, 83.8201421840388, None, 106.165737674016, 108.060187345012, 80.7823711150395, None, 103.286726382008]"
CC(C)(N)CCC(C)(C)N,"[80.5169348079962, None, 85.9812831800043, 78.2604124439862, 88.3275393310017, None, None, None, None, None, None, None, None, None, None, 100.429050396017, None, 95.4623166610014, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1CCCCN1,"[85.4874335970027, 87.8016867890096, None, None, None, None, None, None, None, 96.8961747260195, None, None, 95.1862127010207, None, None, 99.0416279970246, None, 97.5544316670341, None, 98.9518942100015, None, 90.5445286280045, None, 95.3179895910091]"
Nn1ncnn1,"[86.9721198909995, None, None, None, None, None, 88.7310276180174, None, 118.879697523019]"
CCCc1nnn(N)n1,"[90.7541166340461, 80.6336514820226, 112.180411439025, None, None, None, 81.5943677610225, None, None, None, None, None, 97.8380657350314, None, 90.026206194029, None, 87.5349954640409, None]"
CCCc1nnnn1N,"[90.2282640920183, 80.6066685949837, 115.400160117993, None, None, None, None, 81.4437656010461, None, 99.4639415540285, None, None, None, None, None, None, 88.0715156590417, None]"
CNNC(=O)c1cnc[nH]1,"[68.1870104670223, None, 81.5404019869804, None, 113.601091815005, None, None, None, None, None, 95.9053380150243, None, None, 81.1557389700242, 75.7880269840219, 114.618911413004, 116.052141968988, 97.8499884060369]"
C[C@H](O)c1cn[nH]c1,"[None, None, None, None, None, None, None, None, 101.862280952001, None, None, None, 105.148545585015, 115.368784668001, 110.836914669993, 118.425381007024]"
CC(C)(O)c1cn[nH]c1,"[78.1330281170225, None, 87.6686548810244, 104.133863532009, None, None, None, None, None, None, None, None, None, None, None, 105.450377414002, 114.937685985019, 110.69886269002, 118.080251057004]"
C[C@H](O)c1ccn[nH]1,"[None, None, None, None, None, None, None, None, 101.893028893031, None, None, None, 104.014009313026, 119.096188128043, 115.304151241022, 107.252583262018]"
OCc1ccn[nH]1,"[83.8220247109984, 106.997187099021, None, None, None, None, None, 103.240918225052, 84.9383632220335, None, None, 115.381334847969, None]"
Nn1nnc2cccnc21,"[81.6477060259949, None, None, None, None, None, None, None, None, None, None, 86.5171758660067, None, 112.615902684996, 113.144892772016, 107.470328885003]"
Nn1nnc2cnccc21,"[80.1937676729917, None, None, None, None, None, None, None, None, None, None, 85.8011880969953, None, 106.451881778006, 107.10825619199, 114.627696539017]"
CC(C)CN(C)CC(=O)O,"[88.0238249749838, None, 81.5642473290273, 80.277226369995, 79.1539852600487, 75.0538414540207, 86.6640129719927, None, 110.110886757007, None, None, None, 94.632749763027, None, None, None, 94.8435927870297, None, 93.4467577530251, None, None, 88.2101951480483, None, None]"
CC(C)CCNCC(=O)O,"[86.1281202859902, None, 85.8645665060136, 82.9435121110406, 82.3523986329992, 78.3074756190101, 86.2090689469999, None, 109.644647570007, None, None, None, None, None, None, None, 97.358648859029, None, 91.6809474270246, None, 92.2821010490406, 76.519074969031, None, None]"
CCCN(C)CC(=O)O,"[89.6170703260633, 82.9366095120223, 79.980414613031, 79.5298631510628, 75.5451810010643, 87.2388112160396, None, 112.080009999029, 101.187081268065, None, None, 97.2431872030352, None, 94.3095826280582, None, 94.4827751120133, None, None, 88.7385577260341, None, None]"
CCC(CC)NC(C)=O,"[None, 82.7000386189776, None, None, 97.4653253890094, 99.0604532669771, 88.4712388920313, None, None, None, None, None, None, 93.8144780270241, None, None, None, None, None, 106.546008128018, None, None, None]"
CCC(C)(C)C(N)=O,"[None, 77.7458550639656, 80.137291862956, None, 83.0985068339703, 99.4432337570094, None, None, None, None, 95.7039076259978, None, None, None, None, None, None, None, 111.16510187702, None]"
CC(=O)N[C@H](C)C(C)(C)C,"[88.6168209800204, None, 97.9146218330164, None, None, None, 86.7901422809953, None, None, 98.1072670960294, None, None, 106.751203571, None, 99.7927562700187, None, None, 99.9508885380118, None, None, None, None, None, None, None, None]"
CC(=O)NC(C)(C)C(C)C,"[86.4217944979979, None, 95.515027417011, 93.3676916190107, 82.0009935930303, None, None, 86.0697619490306, None, 97.4226547770101, None, None, None, None, None, None, None, None, None, 95.4811419310252, None, None, None, None, None, None]"
NC(=O)[C@@H]1CNCCC1=O,"[105.908458983987, None, None, None, None, None, None, None, None, None, 116.040219298018, None, None, 93.3105883000122, None, 98.3965487450125, 90.6712854460055, None, 89.1094155449895, None]"
C=C1CCCC=C1C,"[None, None, None, None, None, None, 101.300032887958, None, 109.672257966008, None, 87.0536960610076, None, 97.7546070379924, None, 79.9584517980151, None, 108.057049799984, 90.0688768059926, None, None]"
N#CCc1cccnc1N,"[None, None, 96.4776262230062, None, None, None, None, None, 107.977983666006, None, 82.0060136650177, None, 110.581518506996, 113.686433039004, 106.296259546007, 95.5551879930166, None]"
Cc1cc2cccnc2[nH]1,"[110.971829104973, None, None, None, None, None, None, None, None, None, None, 87.0756588760235, None, None, 117.85183778101, 110.754083482024, 112.619667739022, 106.963929122033, None]"
Nc1cccc(C(=O)O)n1,"[112.214924434009, None, None, None, None, 103.916745418022, None, 114.402420808015, None, None, 98.4053338710259, None, 112.879456465008, 110.894645498026, 115.647398664011, 114.074861110022]"
CC(=O)C1=C(N)CCCC1,"[None, None, 104.760117513962, None, 108.705266597024, None, None, None, None, None, 95.3832505270226, None, None, 96.3690671659949, None, 87.1089168530109, None, 97.7552345470265, None, 97.2908778870218, None, 85.3042009690016, None]"
C[C@@H]1CO[C@]2(CCOO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.484520533956, None, None, None, 95.4867895119752, None, 100.540119488987, None, 94.8768507640171, None]"
N=C(CCC(=O)O)C(=O)O,"[None, None, 78.5842070879891, 95.4855344939784, None, 112.585782252965, 94.4846576390085, None, None, 95.2991643210209, 89.9960857619981, None, 93.4706030950005, None, 116.362758923988, None]"
c1coc(-c2nn[nH]n2)c1,"[None, None, None, 132.556256178017, None, None, None, None, None, None, None, 118.690189805033, 118.29611415303, 99.5938359170215, 118.737252980022]"
CC(=O)/C=C1\CC=CO1,"[None, None, 104.58567001201, None, None, None, None, None, None, 95.0130202169943, None, None, None, 68.4838222240219, None, 118.018755175016, 116.815820422022]"
CC(C)[C@@H]1CC(=O)CCO1,"[88.4825340540384, None, None, None, None, None, None, None, None, None, None, None, None, 96.2736857980217, None, None, None, None, 90.5238208310211, None, 90.6863456620388, None, 95.3845055450195, None]"
CC[C@H](C)COC[C@@H]1CO1,"[89.2600177050016, None, None, None, 86.0892147280171, 83.8565377060183, None, None, None, None, 99.4909244410317, None, None, 97.4847781680316, None, None, 100.626088222019, None, None, 94.4306918650377, None, 93.1662612300199, None, None, 103.559692797032, None]"
Oc1ccc2c(c1)OCC2,"[112.475340668994, None, None, None, None, None, None, None, None, None, None, 86.7261363630142, 112.551896767015, 111.087918270001, 114.331512291016, None, None, 84.7124599820331, None]"
C=CC(=O)CCC(=O)OC,"[None, None, None, None, 80.7472306110212, 95.1404045439937, None, None, 93.2999206470034, 108.447987906996, None, 105.420884491006, 90.6355174329888, None, 93.8835040170281, None, 98.3996862900045, None, None]"
CC1=C[C@](C)(O)CC1,"[105.213179011995, None, None, None, None, None, None, None, 87.9378562420225, None, None, 113.416604169007, 101.369058877998, None, None, None, 95.976874041022, None, 85.8294260019953, None]"
CCOCCOCCN,"[87.6510846289975, 85.2878857349714, 85.6079153250195, 82.4873130679796, 86.392301575001, 86.162005771976, 80.2351832669942, 88.5785429310101, None, None, None, 93.7843575950288, None, 94.7971571210043, None, 94.6534575600104, None, 94.505992945026, None, 90.7202311480246, None, 102.297144688974, None]"
CN1CCC[C@@H]1CCN,"[78.3206533080125, None, None, None, None, None, 80.5514478030161, 86.045289098021, None, 91.0383782110061, None, None, 89.2424474530103, None, 95.6480593249961, None, 95.7446957110018, None, None, 96.9946936390205, None, 89.9170196280194, None, 97.9817652960253, None]"
CCCCN1CN1,"[89.2876281010033, 87.8920480850311, 87.2005331670292, 71.8836659859989, None, None, None, 100.174909251017, None, None, 97.0743872820333, None, 97.758999601017, None, 95.8896502900282, None, 104.010871768034, None, 83.4812873240383]"
C=C(C1CC1)N1CCCC1,"[None, 104.537979327916, None, None, 92.231900328989, None, None, None, None, None, None, 111.311311474008, None, 97.1929864829836, None, None, None, None, 89.2217396559913, None, 96.6978818819851, None, None, None, None, None]"
CN(C)C1=CCCCC1=O,"[74.4043696390196, None, 95.3217546449996, None, None, None, None, None, None, None, 89.9176471370534, None, None, None, None, None, 107.066213089025, 75.099649611012, None, 97.1992615730391, None, 89.8310508949867, None]"
CC(C)C(C#N)C#N,"[91.4632018039679, None, 77.216237467983, None, None, None, None, None, None, None, 97.2846027970019, None, None, None, None]"
NNc1cccc(NN)n1,"[60.4209590830113, 85.2508627039936, None, None, None, None, None, None, None, None, 78.6344078080051, None, 71.813384977998, 111.820221273007, 109.694220780989, None, None, None, None]"
C[C@@H]1CCc2nccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.820616011992, None, None, None, 96.2479579290153, None, 87.0066328860194, None, 107.360514809995, 107.392517769021]"
CCC(=O)c1occc1C,"[84.455181292005, None, None, 107.715057394992, None, None, None, None, 112.113267976016, None, 100.310451195031, None, None, 89.3064533710271, None, 117.271391956013, 118.486249380013, 88.4957117430052, None, None]"
Cc1cnc2c(n1)CCC2,"[101.095464954047, None, None, None, None, None, None, None, None, None, None, 90.238931745027, None, None, 106.951378942029, None, None, None, None, None, None]"
CC(C)=CC1=CC=CCC1,"[94.7312686760279, None, None, 113.550263586027, None, None, None, None, None, None, 79.5932415600098, None, None, None, None, None, 90.826907678005, 110.82624701702, 109.565581436028, 109.423136893031, 73.6620264920034, None, 76.645831787032, None]"
C[C@]1(O)C=CCCC1,"[None, None, None, None, None, None, None, None, 101.771919656016, None, None, 103.719080083022, 108.720326813022, 107.76651313304, 83.4919549770113, None, 96.544769686015, None, 98.3199926470274, None]"
O=C1CC(C(=O)O)C1,"[None, None, None, 94.7582515629955, None, 111.720447341902, None, None, None, None, 92.9347104089981, 112.142760899013, None, None]"
c1ccc(C23CC2C3)cc1,"[None, None, None, 117.686175405, None, None, None, None, None, None, None, None, 111.509604318042, 110.802401675044, 110.541985440024, None, None, 112.800390331029, None, None, None, None]"
CCCNCCCN,"[89.3020608079312, 80.3719802290055, 82.1032775600218, 83.0294808440019, 80.5269749520066, 80.8909301720151, 86.3659461970318, 100.053172505039, None, None, 97.1609835240287, None, 90.2828573750231, None, 91.729893129008, 89.9609452580155, None, 97.7169564980161, None, 90.2979175910208, None, 97.8512434239268, None]"
O=CC(C1CC1)C1CC1,"[None, None, 82.660505552006, None, None, None, None, None, None, None, 87.8625551620343, 81.3157537650126, None, None, None, None, None, None, None, None, None, None]"
O=C(O)C(C1CC1)C1CC1,"[None, 110.891507952998, None, 86.3709662689835, None, None, None, None, None, None, None, None, 83.9726268710105, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CC12OCCO2,"[96.1230836380096, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.217692104007, None, None, None, None, None]"
CCC1CCC(N)CC1,"[88.8885323770121, 86.1845960959903, None, None, None, 87.4101211729995, None, None, None, 99.0924562260033, None, None, 96.7430625300137, None, 95.4654542059935, None, None, None, None, 89.3202585689922, 99.3716977310117, None, None, None, None, None]"
CC(C)C1CCC(N)CC1,"[86.0477991340504, None, 83.3363327450476, None, None, None, 87.5676259320298, None, None, None, None, None, None, 94.5147780710395, None, None, None, 95.0889488060166, None, None, None, None, 89.3792444150217, 99.4833943330507, None, None, None, None, None]"
O=C1CCCC(=O)OC1,"[None, None, None, None, None, None, None, None, None, 87.2381837070055, None, 99.1878375940122, None, 93.9431173720203, None, 85.8840192850358, None]"
CCCC[C@@H]1CC(=O)O1,"[89.11318059898, 87.7226206549952, 89.0297219020124, None, None, None, None, None, None, 100.243307732023, None, None, 96.8127160290162, None, 97.6272227110287, None, 97.8154754110171, None, None, 99.12822423902, None]"
C1=C[C@@H]2NN=CN=C12,"[None, None, None, None, None, None, None, None, None, None, 111.92815282102, None, 88.3049490069874, None]"
NC1=NC(=O)C2(CCC2)O1,"[119.748169979002, None, None, None, None, None, None, None, None, None, None, 111.205262453026, None, None, None, 98.6249620210065, None, None, None]"
C1=CCC2(C=C1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 110.601598795016, 109.012746006997, 77.2206300310075, None, 109.832272760997, 108.957525214994, None, None, None, None]"
N[C@H](C=O)Cc1cnc[nH]1,"[None, None, None, None, 114.054153313039, None, None, None, None, None, 102.066221377022, None, None, None, 86.2567596310221, None, 115.381334848041, 115.105230888024, 98.2233562610217]"
Cc1cc(C)c(N)c(O)c1,"[102.479122299014, None, None, 103.127339096018, None, 106.560440835018, None, 113.11477234002, None, None, 89.6773111900182, None, None, 111.63385110005, 89.653465848007, None, None, 81.9118873150056, None, 75.6757028730201, 111.434303237911]"
CCOC(=O)c1cnc[nH]1,"[None, 98.8502377519728, 101.958917338007, None, 117.383716067015, None, None, None, None, None, 101.601864717017, None, None, 95.9756190230252, None, 116.003196267004, 115.89400970103, 102.427666561036]"
CC(=O)c1nccnc1C,"[None, None, None, None, None, None, None, None, 101.547271433976, None, None, None, None, 107.379967589017, 106.289356947024, 90.9260541000043, None, None]"
CC1(C)CCCNC1=O,"[78.6846085279853, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5330963610166, None, 96.9539055540165, None, 89.3227686050216, None, 106.926278582021]"
C=C1CCC[C@H](C)CC1,"[None, None, None, None, None, None, None, None, None, 110.317964727019, None, 83.5252129540344, None, 96.3878924360187, None, 95.8482346960258, None, None, 101.31007303204, None, None, 96.0515476120475, None, 83.5584709310218, None]"
CN1CCC(O)(CN)CC1,"[84.6051559430544, None, None, None, 100.370692058915, 81.1469538440107, 90.5696289880482, None, None, None, 91.7047927690001, None, None, None, None, None, None, 105.990035154031, 92.8230138070304, None, 100.215697336057, None, None, None, None, None]"
C[C@@H]1CC[C@H](O)[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 100.723979626022, None, None, None, 97.5619617750151, None, 99.0397454700293, None, None, 103.943100796027, None, 103.628091278002, 98.601116679031, None]"
CCN(CCCN)C(C)=O,"[78.7643021709625, 90.3493733289979, None, 80.3305646350031, 81.8472538879904, 86.3709662689122, 91.9375986080187, 86.1231002140029, None, 100.27656570901, None, None, 90.7810995210136, None, 91.308834590001, None, 97.9961980030245, None, 89.1006304190474, None, 97.8763437840061, None, 97.5469015590174, None, None]"
CN(C)CCN(C)N=O,"[75.791792038048, None, 77.1196010820486, 69.480934025037, 67.5049081839966, 68.6745849600397, 45.9192260930275, None, 91.7104403500215, None, None, None, None, None, 86.2994302430214, None, 85.718356909026, None, 88.9494007500368, None, None]"
C#C[C@H](C)C[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, None, 109.800269802006, 131.529651454041, None, 100.882111894015, None, None, 98.2578692560416, None, None, 100.641775947015, None, None]"
CC(C)C[C@@H]1CO1,"[88.4047229380209, None, 84.495969377009, None, None, None, None, None, None, None, 95.3688178199521, None, None, None, 96.5290819610189, None, None, 102.732008426017, None]"
O=C=NCOCN=C=O,"[None, None, 92.348617002944, 80.2684412439816, None, None, None, None, 92.1415390330031, None, None, None]"
C=C(C#N)CO,"[None, None, None, 93.1832039730128, 82.9604548539978, 113.685805530041, None, 79.7168608330187, None, 105.269027312961]"
CCC1C(=O)NNC1=O,"[None, None, None, None, None, None, None, None, None, 101.426789705995, None, None, 98.5684862110064, None, None, None, None]"
C[C@H](C#N)CCC(=O)O,"[None, None, None, None, 88.4530411310059, 96.0101320180094, None, 112.807920438975, 101.899931492013, None, None, None, 99.7933837790171, None, 93.654463232, None, 115.031812334996]"
Cc1n[nH]c(=O)nc1N,"[103.591068246988, None, None, None, None, None, None, 110.693842618033, None, None, None, None, None, 107.770278186995, None]"
C/C(C#N)=N\NC(N)=O,"[None, None, None, None, None, 86.9551771480066, None, None, 86.9997302870368, None, None, 98.2961473050163, 116.367151487049, None]"
Nc1cnc(=O)[nH]c1N,"[None, None, None, None, None, None, None, None, None, 80.7026774720267, None, 101.699128612021, None, 76.3741203900046, None]"
COc1cc(NN)ncn1,"[84.8486294348677, 105.961797248995, None, None, 89.3252786410152, 68.8452674079655, None, None, None, None, 97.5205461810126, None, None, None, 75.0940020299906, 80.5269749520066, None, None]"
CO[C@H]1OCCO[C@H]1OC,"[None, None, None, None, None, None, None, None, 86.8497556359518, None, 96.5403771229548, None, None, None, 95.5043597640022, None, 95.4930646019594, None, None, 96.5127667269531, None, None]"
C=CC(=O)NCCN,"[None, 99.2549810569853, None, None, None, 75.7403363000353, None, 109.387996389048, None, 108.528936568042, 106.566715925038, 88.7448328160182, None, 91.0716361880291, None, 97.8211229920385, None]"
CC(C)C(=O)[C@H](C)C(C)C,"[79.6547374419615, None, 80.4968545200113, None, None, None, None, 87.127742122999, None, None, None, None, 86.5529438790234, None, None, None, None, 100.426540360024, None, None, 94.1194474010032, None, None, None, None, None, None]"
C[C@@H]1NCCNC1=O,"[None, None, None, None, None, None, None, None, 101.13437051202, None, None, None, 94.8693206560004, 91.8748477079987, None, 90.2445793260128, None, 110.952376325987]"
CCOC(OCC)C1CC1,"[None, None, 88.6764343350126, None, None, None, 95.7158302969677, None, None, None, None, None, None, None, None, 95.2282558040216, None, None, None, None, None, 105.856375737012, None, None, None, None]"
C[C@H](O)[C@]1(C)CCNN1,"[None, None, None, None, None, None, None, None, None, 99.7023949739971, None, None, None, 104.03471711001, 98.494440149015, None, None, 97.4559127539975, None, 88.8157413329819, None, 72.3712404790164, 71.7054534299852]"
C1C[C@H](C2OCCO2)N=N1,"[None, None, None, None, None, None, None, None, None, None, None, 83.7329184330094, None, 96.5993629690199, None, None, 91.0954815300046, None, None, None, None]"
CCC(=O)[C@@H]1CCOC1=O,"[84.3717225950373, 88.1876048239983, None, None, None, None, None, None, None, None, 100.595340281026, None, None, 89.4307001530344, None, None, 98.4555345910419, None, 96.5792826810349, None]"
Cc1ccc(O)cc1C=O,"[102.609644171041, None, None, None, 113.353853269023, None, None, 97.8725787300156, None, None, 89.2236221830222, None, None, 111.155689242009, 111.461913634056, 89.8097155890049, 112.123308120062, 88.7423227800246]"
CCCN1CCOCC1,"[88.9130052280217, 81.2906534050046, 80.9580736349882, None, None, None, None, None, None, 100.624833204022, None, None, 96.7587502550098, None, 92.1484416320214, None, 92.4113679030353, None, 95.9492636450204, None, None, None, None, None]"
C=Cc1cncnc1NC,"[None, 116.495163323011, None, None, None, None, None, 104.812200761044, 84.2336706149935, None, 110.072608708032, None, 98.7736816540234, 105.718951266038, 106.326379978038, 96.9156275050418, 91.9269309550099, None, None]"
C[C@H](N)C1=CCN(C)CC1,"[None, None, None, None, None, None, 82.1873637660235, None, None, None, 100.638638402023, None, None, None, 102.474729736025, None, 109.707398470027, 75.5771839600192, None, 91.3803706160344, None, None, 91.2523587800366, None, 86.8535206900136, None]"
CN1CC=C(CN)CC1,"[81.4418830740152, None, None, None, 93.1455534330008, 74.4652380120086, None, None, None, 91.5899586220046, None, None, 75.5018828800309, None, 109.707398470027, 78.2742176420227, None, 99.7193377170257, None, 86.5698866220163, None, 90.99445258101, None]"
CN1C(=O)CC1(C)C,"[96.8164810829711, None, None, None, None, 87.9780168179568, None, None, 91.0923439850125, None, None, 100.333669028008, None, None, None, None, None, None, None]"
COC1=NC(C)(C)C1,"[None, 107.019777422999, None, None, 88.6808268980372, None, None, None, None, None, None, None, None, None, None, None, None, 96.9953211480189, None]"
C1CN1C(N1CC1)N1CC1,"[None, None, 76.7468607359909, None, None, None, None, None, None, None, None, None, 106.374698171023, None, None, None, 91.3910382690431, None, None, None, None, None, None, None, None]"
CCOC1=NC(C)(C)C1,"[None, None, 107.081900813985, None, None, 88.6061533270117, None, None, None, 101.414239525991, None, None, None, None, None, None, None, None, None, None, 96.9331977569974, None]"
Nc1nnc(CO)o1,"[119.37354710602, None, None, None, None, None, None, None, 92.9886761830045, None, None, None, 105.059439307026]"
Nc1nnc(CCCO)o1,"[118.207635384003, None, None, None, None, None, 88.2836137010056, 96.7436900389765, None, None, 91.4060984850051, None, 84.6396689380029, None, 96.4092277420005, None, 89.6459357399904, None, 103.979496318006]"
CC(C)(O)c1nnc(N)o1,"[71.4582148839673, None, None, None, None, None, None, 119.016494484994, None, None, None, None, None, None, None, None, 105.986270100005, 92.2231152030112, None]"
C=CC1(O)CCC(C)CC1,"[None, 94.5204256519895, 83.1982807650037, None, None, None, 89.1389084680221, None, None, None, 108.360764156002, None, 107.217442758, 104.48652359001, None, None, None, None, 95.4729843140101, 100.369437040989, None, None, None, None, None, None]"
C=CC1=CC[C@H](C)CC1,"[None, 114.116276704024, None, None, None, None, None, None, None, 109.132600226016, None, 100.529451836049, 108.270402860017, 78.5760494710454, None, None, 100.474231044046, None, None, 97.4515201910442, None, 86.8987013380422, None]"
Cc1nccn1CCC#N,"[110.245801192023, None, None, None, None, None, 75.4861951550349, None, None, None, 89.356654091043, None, None, 115.62167079504, 118.756705759008, 93.0765274430324, None, 92.8324264420423, None]"
O=Cc1c[nH]c(C=O)c1,"[None, 106.244803807994, None, None, None, 109.52416584199, None, None, None, 90.1165674900149, 119.451985731036, 104.217322229012, 92.723867385031, 118.67136453501]"
CO/C=C/C=C/OC,"[53.1851528039814, 100.634873348033, None, None, None, None, None, None, None, None, 108.471205740009, None, None, None, None, None, None]"
C1CN[C@@H]2CO[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 97.0950950790167, None, 90.9624496220195, None, 94.6666352490128, None, 95.5376177410253, None, None, 96.3132188650289, None]"
Cc1ccc(N(C)N)cc1,"[None, None, None, None, 80.5012470830002, 60.1090871100496, 57.2187806560347, None, None, None, None, None, None, 110.41648364002, 109.718066123036, 90.9166414650281, None, None, 78.1694236390376, None, None, None]"
Cc1noc2c1CCCC2,"[109.355993430022, None, None, None, None, None, None, None, None, None, None, 92.4502734610084, None, None, 88.6042708000164, None, 97.6661282690018, None, 97.8004151950194, None, 86.4983505960186, None]"
CC/N=C(\N)NC#N,"[79.1521027330178, 86.5585914599735, None, 102.732635935016, 88.4662188199726, None, None, None, None, None, 86.1996563120236, None, 102.624704387003, None, 93.1549660680127]"
CC1=C/C(=C/NO)N=C1,"[108.061442363009, None, None, None, 93.7285092939558, 46.9514783979895, None, None, None, 85.203172020007, None, None, None, 105.942971979007, 69.1866323039954, 68.3300825190177, 109.611389592984]"
Cc1c[nH]c(C=O)c1,"[109.242414300988, None, None, None, 110.676899875005, None, None, None, 90.733408837027, None, None, 117.754573886006, 98.2974023230131, 91.6583571030103, None]"
O=c1nc(CO)[nH][nH]1,"[None, None, None, 103.656329183002, 87.8092168969906, None, None, None, 79.4501695080143, None, 103.189462487004, 75.5834590500033, 82.3411034710277]"
Cc1ncc(CO)n1C,"[109.534205985965, None, None, None, 108.394649641988, 82.1089251409718, None, None, None, 89.2292697640079, None, None, 115.131586265994, 84.7457179589848, None, 105.868925917016, 93.0802924969872, None, None]"
CCC[C@H](O)[C@H](C)C(=O)O,"[87.9642116199916, 88.0859483659696, None, None, None, None, None, None, 110.919745857998, 99.3930330369935, None, None, 95.4692192600196, None, 97.2118117530074, None, None, 105.024298803008, None, 100.501841440012, None, None, None]"
CN[C@H](C#N)c1ccco1,"[85.3644418330278, None, None, None, None, None, None, None, None, None, 93.2409348010097, None, None, 95.7572458910058, None, 118.78431615501, 119.207257221012, 118.340039783026]"
C1CCC2(CC2)C2(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 101.744309260014, None, None, None, 101.369686387032, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1OCCCN1N=O,"[91.0892064400205, None, None, None, None, None, None, 45.1982182519573, None, None, 99.9025703449911, None, None, 99.1426569459835, None, None, 95.5752682810016, None, 98.6914779750169, None, 90.6612453019952, None]"
CC[C@@H]1NCCCO1,"[92.0587078450339, None, None, None, None, None, None, None, 100.078900374045, None, None, 98.4580446270355, None, None, 97.7502144750392, 93.2170894590342, None, 99.3716977310473, None, 94.4037089780345, None]"
CCc1cccn1C,"[74.5838372130659, None, None, None, None, None, 77.6165882100423, None, 99.1470495090795, None, None, 83.7385660140664, None, 117.240016506092, 117.37995101306, 117.606481762023, 92.0549427910791, None, None]"
CCc1cccn1CC,"[74.8335857950061, 107.878837244042, None, None, None, None, 77.7270297940131, 82.9955953580161, None, 99.3396947720568, None, None, 84.0535755320558, None, 117.208013547066, 117.316572604041, 117.541220826045, 90.424046900059, None, 100.547649597039, None, None]"
CN1CC(=O)N(C)C1=O,"[93.4749956579894, None, None, None, None, 108.810688109008, None, None, None, None, None, None, 82.6222275030313, None, 94.6559675960397, None, None]"
CC(=O)Nn1cccc1,"[91.4914397090037, None, 79.356670666965, 70.9154195989823, None, None, None, None, None, None, None, None, 89.3171210240002, 121.329492659004, 117.538083281017, None, None]"
C[C@@H]1C=CC[C@](C)(C#N)C1,"[None, None, None, None, None, None, None, None, None, None, 100.938587704015, None, None, None, 108.589177432032, 108.176904019039, 84.9747587440129, None, 101.424279670037, None, None, 98.6801828130097, None]"
N#C[C@@H]1CCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, 99.0566882130222, None, 97.4559127540331, None, 100.372574586017, None, None, 105.360016118017, 100.063212649014, None]"
N#CC1CCC(O)CC1,"[None, None, None, None, None, 101.003221130994, None, None, None, 89.1037679640394, None, None, None, None, 92.5117693430315, 104.590690084033, None, None, None, None]"
CC1=NC(=O)CCC1,"[94.1276050179826, None, None, None, None, None, None, None, 91.6527095220245, None, None, 91.3885282330138, None, 96.5071191460031, None, 87.3172498410199, None]"
C[C@]1(OO)CCCC(=O)N1,"[None, None, 46.7939736389948, None, None, None, None, None, None, None, 102.125834731978, None, None, None, 99.6867072490011, None, 97.3021730489576, None, 91.7662886509518, None, 108.474343285001]"
C[C@]1(O)NC(=O)CC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 102.101361880969, None, None, 105.083912158, 107.177282181994, 90.8532630559741, None, 96.9250401399823, None, None, 106.246686334989]"
O=CN1CCCCC1=O,"[None, 102.223726136016, None, None, None, None, None, None, None, 96.2398003120359, 92.3592846560241, None, 97.6385178730358, None, 105.299775254026, None, 99.7343979330233, None]"
C=C[C@](C)(O)CO,"[None, None, None, None, None, 98.5797813730849, 108.353861557127, None, 105.291617637118, 100.398302455131, None, None, 105.486145427126, 93.5145287251036, None, 102.951636576105]"
C=CC[C@H](O)[C@@H]1CO1,"[None, 100.637383383955, None, None, None, None, None, None, 109.379838771998, None, 105.600352065016, 85.8902943749843, None, None, 105.787977256006, None, 103.102866245008, None]"
C[C@@H]1NC(=O)CCC1=O,"[None, None, None, None, None, None, None, None, None, 101.324505739004, None, None, None, 107.550650037015, 93.7517271270042, None, 89.3472414559954, None]"
C=C[C@H](O)C[C@@H]1CO1,"[None, None, None, None, None, None, None, None, 109.620174719033, None, 107.674269310023, None, 105.677535672035, 98.5364832520159, None, None, 102.89641578403, None]"
O=C1CCCC=N1,"[None, None, None, None, None, None, None, 91.6213340719967, None, 96.3941675260029, None, 85.4152700620065, None, 97.9761177150039]"
C=CC/C=C/C=O,"[None, 82.7577694470102, 87.8700852700153, None, 98.089069335004, None, 109.746304028036, None, 107.058682981008, 72.3197847410393, None, 107.407577985019, 111.519016953019, 89.4382302610154]"
COc1cccnc1C#N,"[72.0461908169453, 103.60236340896, None, None, None, None, None, None, None, None, 97.7150739709852, None, None, 111.197732344938, 112.168488767984, 108.144901059977]"
CCO[C@@H]1CCCC1=O,"[87.8443574010089, 83.4863073959899, None, None, None, None, None, None, None, 101.426789706031, None, None, 93.9406073360267, None, None, 98.2283763330447, None, 97.3919068360164, None, 89.516041377033, None]"
CCCCNCCCO,"[88.9155152640154, 87.7759589199675, 82.2821176249983, 83.6293794479497, 85.3506366349914, 84.8078413500063, 89.6955089510079, 98.8615329139799, 100.257112930023, None, None, 97.0649746470214, None, 97.5280762889936, None, 91.9520313150179, None, 92.9102375580242, 90.9448793699925, None, 99.4520188830229, None, 91.701655224008, None, 105.48991048101]"
CC(=O)c1cc(C)on1,"[89.6446807219936, None, 101.495815695964, None, None, 113.552146112986, None, None, None, 94.3422130959044, None, None, 121.416088901, 90.4033391030043, None, None]"
CC1(C)CCC(N)=CC1=O,"[79.2499941369847, None, None, None, None, 108.483755920013, None, None, None, None, None, None, None, None, None, None, 97.8223780100353, None, 87.5707634770219, None, 93.1587311220389, None, 113.018135954015]"
CC(=O)[C@@H]1CC[C@H](C)C1,"[84.6315113209878, None, None, None, None, None, None, None, None, 95.1309919090175, None, None, None, 96.0998658050325, None, 95.8532547680488, None, None, None, None, None, 95.0519257750388, None]"
C[C@@H]1CC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 111.052777765983, None, None, 99.851114607014, None, None, None, 95.6719046670073, None, 95.6424117440104, None, None, 111.143766571003, 96.9896735669975, None]"
CC(=O)O[C@@H]1CCC[C@@H]1C,"[94.0403812669888, None, 100.384497257023, None, None, None, None, None, None, None, 97.2482072750225, None, None, None, 95.8469796780289, None, 95.0061176180117, None, 95.6104087850198, None, None, 100.370064550024, None, None]"
CC/C(C)=N/OC(C)=O,"[78.3551663029967, None, None, None, 55.7880601360086, 74.4495502870126, 92.4082303580432, None, 100.167379143036, None, None, 85.3092210410246, None, 90.6104170730165, None, None, 97.2256169510438, None, None]"
NC1(OO)CCCCC1,"[92.6127982920261, 72.7697086940091, 45.3149349259837, None, None, None, None, None, None, 101.773802183011, None, None, None, None, None, None, 97.145923308031, None, None, None, None, None]"
CC1(C)NC(C)(C)OO1,"[85.9103746630049, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.8020566640042, None, None, None, None, None, None]"
CC1(N2CCCC2)CNC1,"[None, 78.8126203640545, None, None, None, None, None, None, None, None, None, None, None, None, 89.1075330180656, None, 96.0032294190625, None, None, None, None, None, None, None, 93.1524560320547, None, None]"
C=C[C@](C)(O)CCCCC,"[None, None, None, None, None, 89.7570048329953, 86.496468069059, 87.4258088980312, 88.8822572870637, 109.313322818059, None, 107.411343039045, 102.00849054906, None, None, 105.410216838068, 97.9736076790459, None, 95.8658049480528, None, 97.2387946400463, None, 96.8058134300693, None, 100.06697770304, None, None]"
C#CC[C@H](CCC)C(=O)O,"[None, 124.10433745699, None, None, 88.5898380929815, 89.3108459339803, None, None, 110.655564568987, 131.715394118, 88.8107212610303, None, None, 98.5822914090072, None, 97.0806623720175, None, 99.7400455140091, None, None, 113.136735155001]"
CCCC1=CCCC1=O,"[89.5097662870132, 76.9238182739722, 107.999318971988, None, None, None, None, None, None, 99.9201405970181, None, None, 97.4408525380355, None, 86.6364025760267, None, 111.40167277003, 82.6002646880154, None, 91.2874992840192, None]"
Cc1nccnn1,"[104.617672971107, None, None, None, None, None, None, 92.467843713071, None, None, 104.319606196075, 108.759232371066]"
Cc1cnc(C)nn1,"[103.095963646026, None, None, None, 104.608887844987, None, None, None, 91.3119721350287, None, None, 103.488156771034, 92.3335567870534, None, None]"
CC1(CCC=O)OCCO1,"[90.2583845240136, 87.5124051400266, 85.9285724240303, 85.8764891770192, None, None, None, None, None, None, 102.376210823024, None, None, 99.4821393150182, None, 90.766039305016, None, None, None, None, None, None]"
CCc1ccc(C(C)=O)o1,"[74.5574818350254, 110.48864717498, None, None, None, 106.292494491945, None, None, None, None, 101.127467913002, None, None, 82.2946678050023, None, 118.420360935001, 119.051007479907, 94.8824983450385, None, None]"
NCCNCC(=O)O,"[89.1119255810188, 78.7366917750322, 85.594110126983, 79.2405815020084, 88.7517354150008, None, 112.971072778991, 100.980630807016, None, 92.4803938930037, None, 90.2677971590255, None, 94.4463795900338, 78.3407335960331, None, None]"
CCOC(=O)CNCCN,"[90.3807487791327, None, 102.83805744707, None, 87.6818325700982, 79.6126943391034, 86.4556799840907, 75.5840865591087, 87.8832629591247, 101.463185228117, None, None, 96.2561155461017, None, 80.3393497611236, None, 96.8371888801328, 89.5693796421123, None, 90.6129271091172, None, 101.412984508137, None]"
C#CCN(C)CCCO,"[None, 116.675885914983, 67.5500888319895, 81.1789568030013, 83.2045558549879, 84.4583188369971, 87.8763603599994, 97.6686383049954, 131.711001555011, 81.0032542830168, None, 93.385261871002, None, None, 92.4358407540092, None, 98.5653486660143, None, 92.4609411140171, None, 105.502460661014]"
CNC(=O)CN(C)C(C)=O,"[101.119937804985, 101.851613298993, None, 82.2614098279436, 89.8122256249986, 92.33041924199, 91.904968139994, 88.4750039460218, None, 92.036745030018, None, None, 110.165480040047, None, None, 92.1070260380189, None, None, 97.7539795290296, None, None]"
CC(C)COCC(=O)O,"[89.0428995911218, None, 86.2021663481243, 87.7803514830991, 78.9876953751119, 88.9337130251121, None, 109.605742012105, None, None, None, 95.9680889151155, None, None, None, 95.5357352141014, None, 84.5122846111105, None, None]"
Cc1ncc(C=O)n1C,"[110.696352653991, None, None, None, 110.289726822019, None, None, 84.4495337109836, None, 89.4482704050257, None, None, 114.660327007006, None, 93.6274803450325, None, None]"
O=C1C[C@@H](O)[C@H](C(=O)O)N1,"[None, None, None, None, None, None, None, 111.82147629104, None, None, 96.108650931046, None, None, 106.67088241906, None, None, 111.404810315022]"
Cc1cn(C)c(=O)n1C,"[None, None, None, 70.6192353510167, None, None, None, 71.3044751789988, None, 84.1464468640354, None, None, None, 92.8681944550233, None, None, 92.675549192046, None, None]"
CC=C1C=CN(C)C=C1,"[101.980252643953, None, None, None, None, None, None, None, None, 74.3334611220203, None, None, 108.411592385017, 111.278053497021, 110.602853813013, 88.6657666820038, None, None, None, None]"
NCC(=O)N1CCCC1,"[84.9076152810398, 80.4635965430239, None, None, None, None, None, None, None, 101.619434969044, None, 79.3265502350411, None, 89.8241482960398, None, 97.4628153530514, None, None, None, None, None]"
NCC(=O)N1CCOCC1,"[85.4202901339938, 78.9569474340111, None, None, None, None, None, None, None, None, 105.539483691992, None, 79.3077249650173, None, 92.0235673410156, None, 95.6035061860016, None, None, None, None, None]"
CC[C@H](O)C1CCNCC1,"[89.5461618090283, None, None, None, None, None, None, None, None, None, None, None, None, 96.942610392045, None, None, 103.367675043017, 94.7701742340367, None, None, None, None, 94.6798129380152, None, None, None, None]"
C[C@H](N)C(=O)N1CCCC1,"[None, None, None, None, 92.4207805379758, None, None, None, None, None, 100.85575651601, None, None, None, 100.380732202997, None, 89.8674464170018, None, 97.4571677719943, None, None, None, None, None]"
CC1=CC(=O)C(C)(C)C1,"[105.59093943004, None, None, None, None, 78.2823752590021, None, None, None, None, None, None, 114.975336525031, None, None, None, None, None, None, None, None]"
CC1CCC(=O)C(=O)CC1,"[86.6125572339799, None, None, None, None, None, None, None, None, None, 99.6647444340208, None, None, 93.4749956580251, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@@H]1OC(=O)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.409219454004, None, None, None, 107.597713212003, None, 96.0283297790348, None, None, 107.528059713036]"
N[C@@H]1C[C@@H]1c1cnc[nH]1,"[None, None, None, None, None, None, None, None, None, None, 95.0450231760205, None, None, 107.095078503023, None, None, 115.491148923013, 114.94772612903, 90.7346638550238]"
C[C@H](CN)c1cnc[nH]1,"[None, None, 90.3129778070184, None, None, None, None, None, None, 99.9659487540451, None, None, None, 92.6774317190413, None, 98.6990080830335, None, 115.272148282031, 114.917605697034, 95.8005440120392]"
N#Cc1cccc(NO)c1,"[None, None, None, None, None, None, 86.5799267660266, 56.2404941250077, None, None, 113.911081261043, 111.675894203015, 112.185431511048, 82.5375137880312, 70.6769661790493, 113.867155631047]"
N#Cc1ccc(NO)cc1,"[None, None, None, None, None, 87.388785866982, 56.2040986029926, None, None, None, 112.585782253001, 112.520521317023, 82.6347776829997, 70.5809573020063, None, None]"
COc1cccc(NO)c1,"[87.7433284520143, 101.81019770499, None, None, None, None, 85.5476744609933, 54.1358289390067, None, None, 96.4876663670165, None, None, 111.759352900018, 110.636739298999, 112.880711483041, 80.8815175370032, 69.1991824839993, 114.383595537992]"
O=C(O)[C@@H]1C[C@H](O)CNN1,"[None, 110.020525461021, None, None, None, None, None, None, None, None, None, None, 99.0736309560508, None, None, 106.370305608034, 92.5858154050229, None, 81.8353312170562, 78.6745683840464]"
CC(C)=C1CCC1=O,"[99.0830435910984, None, None, None, None, None, None, None, None, None, None, None, None, None, 87.472244564128, None, 93.5747695891299, None]"
CC(C)=C1CCOC1=O,"[98.1599778520034, None, None, None, None, None, None, None, None, 84.7877610620214, None, None, None, None, None, 82.0210738810153, None, 94.5656063000181, None]"
COc1ccnc(C)c1O,"[64.708728079958, 104.241795079986, None, None, None, None, 101.818982831004, None, None, None, 97.627222710993, None, None, 112.105110359001, 106.266139114012, 90.7164660939984, None, None, 86.085449673991]"
CC1(C)CC[C@H](CO)O1,"[85.5972476720108, None, None, None, None, None, 98.5346007249849, None, None, None, None, None, None, None, None, 98.2509666570233, None, 97.046776885996, None, None, 93.1581036130048, None, 105.451632431999]"
CC1(C)CCC(=O)CO1,"[85.3431065269747, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.9210257400203, None, 87.5764110580076, None, 78.111692811005, None]"
COCOC(C)(C)C,"[84.1031487429664, 87.7590161770103, 88.3049490069874, 84.103148743002, 85.1598738990093, None, None, 95.5721307360095, None, None, 94.0717567170166, None, 100.184949395027, None, None, None, None, None, None, None, None]"
C=C(C)C1=NCC(=O)O1,"[None, 102.81107455996, 116.074104784004, None, None, None, None, None, None, 109.069849325996, None, 87.6736749530118, None, None, 75.9216864010054, None]"
CC[C@@H]1CCC[C@H](C)[C@@H]1N,"[88.742950289023, None, None, None, None, None, None, None, None, None, 99.2675312369893, None, None, 95.9693439330054, None, None, 96.6614863600057, None, 97.2149492979995, None, 96.6941168279946, None, None, 99.2380383139924, None, None, None, 98.35513315101, None]"
CN(C)CCCNCCN,"[78.8257980530212, None, 79.4112639499699, 80.1410569170178, 81.8579215409992, 82.8437381800071, 84.1407992829783, 75.1843633259052, 87.8493774729962, 91.5366203569966, None, None, None, None, None, 90.6499501400237, None, 97.4433625739935, None, 92.26202076102, None, 92.9874211650077, 92.0091346340164, None, 90.5326059569989, None, 99.5718731020413, None]"
C=C(C)C(=O)c1ccco1,"[None, 95.2062929890057, 90.7729419039985, None, 101.426789705995, None, None, None, None, None, 107.597713212038, None, 87.5494281710401, None, None, 119.339661620034, 118.674502080037, 117.622796996017]"
CC(C)(C)[C@](C)(O)C1CC1,"[83.8402224720238, None, None, None, None, None, None, None, None, None, 99.0573157220207, None, None, None, None, None, None, None, None, 99.503474621, None, None, 105.255222114996, 103.975103755018, None, None, None, None]"
CCC[C@](C)(O)C1CC1,"[87.5764110580433, 87.9121283730161, None, None, None, None, None, None, None, 99.9960691860404, None, None, 95.5118898720189, None, 97.4057120340172, None, 100.940470231046, None, None, 106.109889373014, 104.77141267604, None, None, None, None]"
Nc1ccc(C(=O)O)nc1,"[112.004708919005, None, None, None, 107.103236120038, None, None, None, None, None, 95.3230096630321, None, 111.891757299041, 114.062310930018, 114.055408331035, 107.206147596028]"
Nc1cncc(C(=O)O)c1,"[107.339807013012, None, None, None, None, 108.138625970028, None, None, None, None, 93.9017017780179, None, 105.540738710024, 108.907324495014, 112.905184334015, 112.419492368028]"
CC(=O)C1=CC=C(C)CC1,"[None, None, None, None, None, None, 103.007484877035, None, None, None, 95.589073479038, None, None, 108.432927691034, 110.853229904023, 79.5292356420287, None, None, 74.1577586020359, None, 77.6429435880114, None]"
CC1(C)CCCC[C@@H]1N,"[86.5786717479228, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6830710120303, None, 96.5315919970126, None, 96.9557880810117, None, 97.3366860440131, None, None, 98.2045309910336, None]"
C=CCC(=O)CC,"[None, 93.4944484370117, 70.040672053015, None, 83.5660010390027, 84.4382385490121, 109.636489953027, None, 106.36779557204, 80.3556649950467, None, 89.303315826035, None, 100.412735162023, None, None]"
C=CCC(C)(C)C=C,"[None, 100.296018487961, 58.2409928169864, 73.258538204952, None, 96.4544083899935, None, 109.397409023989, None, 105.71204866702, 85.5727748210012, None, None, None, None, None, None, None, 105.69134087, 109.347835813007, None]"
CCC[C@H](CC)OO,"[87.3963159750343, 86.7499817049897, None, None, 88.530224738025, None, 42.6712395089881, 99.9490060110166, None, None, 95.2031554440136, None, 95.816859245998, None, None, 95.7622659630288, None, 98.35513315101, None, None, None]"
CCC(CC)OO,"[None, 85.3600492700033, None, None, 70.1341708940286, 42.4101957650052, None, None, None, None, None, 94.1796882649224, None, None, None, None, None, 81.1638965870393]"
CCC(=C=O)CC,"[78.2007990889941, None, None, None, None, None, 99.8793525120141, None, None, 88.2089401300158, None, None, None, None, None, None]"
C=CO/C=C/C,"[None, 75.3506532110204, 78.4838056479929, None, 104.446363014005, 113.648782499028, None, 107.45966123203, 107.923390383001, 109.25810202602, 85.3242812570222, None, None]"
C1=C2CCC=C2CCC1,"[None, None, None, None, None, None, None, None, None, None, 108.885361679998, 84.0077673749932, None, 78.7617921350045, None, 112.654808243005, 86.4161469170121, None, 97.6284777290255, None, 79.975394541008, None]"
N[C@@H]1CCN[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, 111.506466773015, None, 102.539363163004, None, None, 97.0474043950301, None, 90.8030623360295, None, 91.4638293130377, None, None]"
CN1CCCNC(=O)C1,"[79.9935923019978, None, None, None, None, None, None, None, None, 91.7330306740358, None, None, 90.9555470230369, None, 99.5034746210357, None, 92.0988684210395, None, 106.920631001036, 82.9686124710485, None]"
CC(C)=CCCCC(=O)O,"[98.7736816540234, None, None, 100.77669038196, 74.9892080270055, 87.5243278109965, 96.9011947979712, None, 111.866656938997, 87.7734488840096, None, None, None, None, None, 106.344577738992, None, None, 98.5973516250048, None, 92.3536370750027, None, 111.925642785026]"
CC1=NCCC(N)=N1,"[99.65093923602, None, None, None, None, 108.300523292012, None, None, None, None, None, 81.2724556440149, None, None, None, 100.533216890004, None]"
C=CC(=C)C1CC1,"[None, 110.429661329022, None, None, None, None, None, 109.534205986036, None, 107.290861311028, 110.86076001204, None, 96.4010701250211, None, None, None, None]"
N#CCCOCCO,"[None, None, 79.9703744690207, 86.9470195310272, 88.9324580070083, 85.5690097670107, 97.0812898809802, 93.1537110500159, None, 94.9439942270259, None, 96.3489868780099, None, None, None, 105.933559344031]"
COCC#CC(=O)O,"[88.144306702965, 70.2044519019938, 120.179268661983, None, None, None, 106.384110805999, 96.1299862369921, None, None, 77.4446507440127, None, 111.918740186008]"
C=C1CCCC12CC2,"[None, None, None, None, None, None, None, None, None, 109.67163045701, None, 84.5348749350178, None, None, None, 94.8661831110083, None, None, None, None, None]"
C=CO[C@H](C)C(C)=O,"[None, 101.229124370995, None, None, None, 86.1049024530132, None, 116.248552286027, None, 109.317715381048, None, 100.84006879105, None, None, 94.227378949016, None, None]"
CC(=O)CC(=O)NCCO,"[87.1114268888618, None, 81.2674355719206, 85.2320374338984, None, 101.210926609862, 103.303669124858, 82.2156016708809, 98.5383657789041, 94.876223254876, None, None, 90.1153124719111, None, 110.784203913876, 93.958177587911, None, 91.3213847699336, None, 106.672764945912]"
C=C(C)COCC,"[None, 100.382614730028, 93.5371190490109, 73.0840907030001, 85.4704908539741, 87.5519382070338, 110.46919439603, None, 88.1054011450275, None, None, 80.8413569609975, None, 93.7134490780295, None, 101.325760757001, None, None]"
CC(C)CC(=O)NN,"[89.0416445729823, None, None, 90.6449300680007, None, 82.1911288199783, 81.3283039450166, None, None, None, 95.4497664809974, None, None, None, None, None, 80.8921851899049, 84.8988301549906, None]"
C[C@H](O)CC(N)=O,"[None, None, None, 91.2787141580414, 105.065714397046, None, 101.495188187036, None, None, None, 106.919375983039, 97.3850042370338, None, 113.414721642048, None]"
C[C@H](N)C[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, None, 101.188963794989, None, None, None, 100.323628883998, None, 98.2202187159939, None, None, 104.160218910014, None, None]"
O=C1N[C@@H]2C=CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 108.279815495028, None, 109.408704186032, 109.584406706016, 110.481744576034, 109.839802869014, None]"
OC1(C2CC2)CCCCC1,"[96.0346048690189, 92.1804445910119, None, None, None, None, None, None, None, None, None, None, 104.217322229048, None, None, None, None, None, None, None, None, 97.4314399030236, None, None, None, None, None]"
C[C@]12CC[C@H](C/C1=N\O)C2,"[None, None, None, None, None, None, None, 62.4020049960034, None, None, None, 100.420892779038, None, None, 97.1289805650381, None, 97.5933372250072, None, None, 89.6685260640047, None, 83.3965736090381, 103.505727023025, None]"
CC12CCC1(C)CC2,"[None, None, None, None, None, None, None, None, None, 97.3341760080195, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](NN)C(=O)O,"[None, None, 67.868235894971, None, None, 112.150291006959, 102.000960441044, None, None, None, 79.8448726690165, 79.2914097310228, None, None]"
CN(C)C(=O)C(C)(C)C,"[None, None, 84.7865060440245, None, 74.4520603230062, 76.6113187919764, None, None, 90.7089359860175, None, None, None, None, None, 97.0994876420056, None, None, None, None, None, None, None, None]"
Cn1ccc2cnccc21,"[82.0348790790161, None, None, None, None, None, None, None, None, None, None, 92.82489633399, None, None, 117.330377802007, 118.391495521003, 105.230749264022, 106.558558308022, None]"
CC/C=C/CC(C)=O,"[75.5351408570183, 99.7168276809607, None, 94.0497939020007, 69.2242828439716, 85.1284984489815, None, 100.47046599002, None, None, 83.2842494980364, None, 106.43242899902, 106.941966307018, 79.064878982024, None, 94.6660077400144, None, None]"
COCC(OC)OC,"[87.462831929009, 84.2204929259555, 83.0489336230241, 88.6732967900205, None, None, None, 95.548285394034, None, None, 94.0786593160348, None, 92.9008249230123, None, None, None, None, None, None]"
C1=Cc2ncccc2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.887871715991, 112.017886608008, 106.131224678996, 112.261360099999, 110.402050933021, 83.2076934000156, None, 78.6770784200043, None]"
C1=Cc2ccncc2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.940582472001, 110.712040379023, 112.322228473024, 106.118674498992, 105.850728156026, 83.5402731699964, None, 78.6168375560138, None]"
C[C@H](O)[C@@H]1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.29288094304, None, None, None, 104.411222510022, None, 97.1873389020335, None, 97.4866606950268, None, 96.7662803630265, None, 99.4087207620252, None, None, 103.332534539035]"
CC(=O)O/C=C/C=C/C=O,"[97.898306599022, None, 70.469260700003, 107.330394378036, None, 121.109864509024, None, 99.69109981199, None, 96.8422089520131, None, None, 113.364520922032, 111.584905398031, 101.082914774043, 112.13209324604, 89.3051983530302]"
OCCNC1=NCCN1,"[99.4921794590285, 83.7253883250284, 88.7862484100207, 109.997307628044, None, None, None, None, None, 105.81684267004, 90.2502269070342, None, 93.8904066160464, None, 96.6326209460429, 87.2639115760476, None, 91.559838190045, None, 90.9900600180211]"
OCCCNC1=NCCN1,"[101.326388265999, 93.2691727060097, 89.105650490999, 90.4591874039703, 112.447102763958, None, None, None, None, None, 108.768645006007, 97.1521983980152, None, 100.084547954995, None, 96.6137956760191, None, 97.3266459000028, 87.332937566016, None, 91.8591599830027, None, 90.9831574190029]"
O=C(O)CNC1=NCCN1,"[None, 114.354102614995, 89.9113720469979, 82.8594259050032, 111.527802078996, None, None, None, None, None, None, 82.3279257820253, None, 98.0338485430364, 88.1938799140182, None, 92.0034870530307, None, 92.4803938930037]"
C=C[C@H](CC(C)C)C(=O)O,"[None, None, None, 87.5306029009806, 87.7558786320182, None, None, None, 110.860760012004, 109.174643329016, None, 107.803536164018, None, 98.2854796520075, None, 94.4783825489887, None, None, None, None, None, None, 112.580762181013]"
CO/C(C)=C/C(C)=N,"[63.5735642990061, 97.3781016379799, 99.2537260390241, None, 110.302277002023, 86.6702880619768, None, 99.4149958520093, None, None, 90.3581584550113, None, None, 105.44347481502, 92.8154836990137, None, None, 91.8855153610075]"
O=CCCCOC=O,"[None, 84.7049298740165, 83.4015936809898, 89.1997768410111, 96.0509201030134, 102.657334854992, None, None, 89.5574569710354, None, 98.9167537060188, None, 96.978378405026, None, 97.9635675350355]"
CC(C)(C)[C@H](O)C1CC1,"[86.8823861039764, None, None, None, None, None, None, None, None, 99.8473495530235, None, None, None, None, None, None, None, None, None, 103.567222905013, 104.788355418997, None, None, None, None]"
CC(=O)/C(C(N)=O)=C(\C)N,"[None, None, 102.210548447014, None, 105.270282330993, None, None, 92.3555196019979, None, 93.9462549170124, None, None, 114.173380023023, None, 93.2359147290223, None, None, 97.6648732510049, None]"
C/C(=N\N(C)C)C1CC1,"[89.6653885189769, None, 56.1739781709973, 66.0961504789864, None, 97.5851796079921, None, None, None, 87.5199352480076, None, None, 94.7306411670295, None, None, None, None, None, 96.0264472520395, None, None, None, None]"
CC(CO)(CO)NO,"[84.9553059649907, 81.5899751980336, None, None, None, 71.7820095280059, 65.0488379580267, 100.889014493033, None, None, None, None, None, None, None, None, 81.8742367750293, 70.9160471080164]"
C=CCCC[C@H](C)O,"[None, 99.2882390339727, 73.3834124959577, 88.9688535289877, None, None, None, 109.489025338007, None, 105.415236909984, 83.9431339480137, None, 95.3186171000075, None, 95.6894749189986, None, None, 100.382614729992, None, None, 103.724100155009]"
CC#CCCCC(C)=O,"[None, None, 124.957749697011, 78.4681179229969, 85.911002172039, 84.815371458023, 85.2703154830158, None, 90.0814269860323, None, None, 88.1675245360134, None, 98.5433858510341, None, 90.8620481820233, None, 95.1353844720421, None, None]"
CC(C)N[C@H](C)CO,"[81.7305372139998, None, 81.9313400939922, None, None, None, 97.76966725399, None, None, None, 89.1138081080141, None, None, None, 94.5812940250142, None, 100.99945607704, None, None, 92.0154097240362, None, 104.465815793027]"
NC(N)=NOCCCO,"[110.915353295009, None, None, 59.3428986210222, 66.3013459220034, 89.3409663660113, 89.4495254229869, 97.7652746910011, 86.5811817840235, None, None, None, 95.2571212180201, None, 97.5425089959928, None, 91.3307974050169, None, 105.503088170012]"
NC(N)=NOCCCCO,"[None, None, None, 57.875782578981, 67.2890450879709, 87.5563307700227, 91.372212998948, 88.0846933479728, 97.7081713720026, 87.3454877459843, None, None, None, 94.3039350470367, None, 93.6488156509786, None, 96.0490375759825, None, 89.7344145090167, None, 103.975731264016]"
CCCN[C@H](C)CO,"[89.5398867190084, 81.1450713169798, 83.2999372229968, None, None, None, 97.9961980029888, 99.2963966509878, None, None, 97.3009180309964, None, 90.7352913640223, None, 93.7234892220041, None, 101.085424810001, None, None, 92.2143300769977, None, 104.467070810988]"
CC(=O)C1=C(N)CCC1=O,"[None, None, None, None, 126.343289569044, None, None, None, None, None, 94.3484881860313, None, None, 109.455139852022, None, 89.1709114270126, None, 93.4831532750402, None]"
CCN[C@H](C)CO,"[82.9479046739938, 83.129254774964, None, None, None, 97.954154899988, 100.512509093021, None, None, 90.7754519400279, None, 94.0541864650253, None, 101.082914774007, None, None, 92.1854646630349, None, 104.679168853023]"
C=CCN1CCCC1,"[None, None, 64.5380456319966, None, None, None, None, None, 109.601976958008, None, 107.369299936009, 75.2295439740051, None, 89.5681246240085, None, 95.9555387350046, None, None, None, None, None]"
CCO[C@H](COC)OC,"[87.4716170550225, 84.7337952879793, None, None, 86.6307549950053, 87.2990520800302, None, 83.4386167120033, 101.262382348018, None, None, 93.34196375004, None, None, 95.1830751560287, None, 95.5093798360252, None, None, 95.3914081440377, None, None]"
C=C[C@](C)(O)CCCC,"[None, None, None, None, None, 89.8454836019859, 86.2197366000086, 89.1225932340276, 109.298262602025, None, 107.369299936009, 101.973350045006, None, None, 105.397666658029, 97.9660775710292, None, 95.9348309380212, None, 96.9890460580347, None, 99.7488306400226, None, None]"
CC(C)(C)NCCN,"[81.9294575670326, None, None, 79.7570214090243, 82.6404252640211, 73.6808517619915, 87.5531932250306, 99.990421605019, None, None, None, None, None, None, None, None, 93.3388262050122, 88.7881309370159, None, 90.2000261870182, None, 97.5952197520024, None]"
CCN(CCN)CCN,"[83.1857305849997, 74.9860704819778, 76.5077798069882, 74.4721406110269, 85.5664997310171, None, None, None, 99.3917780190323, None, None, 92.3486170030154, None, 94.4790100580228, None, 88.7297726000206, None, 100.996946041046, None, None, None, None, None, None, None]"
CCN(CC#N)CC#N,"[84.8975751369938, 86.2059314019721, 73.1543717109653, None, None, None, None, None, 99.830406809995, None, None, 92.7207298400033, None, 83.0639938390217, None, None, None]"
CCNCC#N,"[85.3807570670223, 86.2498570320039, 76.3960832050205, None, None, 100.574632484042, None, None, 92.9510256430282, None, 96.5830477350254, 81.2919084230371, None]"
C=C[C@@H]1CC12C=CC=C2,"[None, None, None, None, None, None, None, None, None, None, 109.438824618027, None, 105.716441230008, None, 109.359130975014, None, None, None, None, None]"
C1=CC2(C=C1)CC=CC2,"[None, None, None, None, None, None, None, None, None, None, 113.714670944004, 114.320844638007, None, None, None, None, 112.207394326028, None, None, None]"
CC(=O)NCCCC=O,"[90.8181225519558, None, 99.3861304380109, 100.279703253966, 85.2037995290054, 85.5959926539783, 86.6213423599934, None, 97.7891200330123, None, None, 108.116035646014, 91.4682218759909, None, 99.2060353550019, None, 89.698646496, None, None]"
CC(=O)NC[C@H](C)C=O,"[89.8266583319978, None, 97.9510173549602, 97.8775988020029, None, None, None, None, 97.3442161520298, None, None, 107.354867229009, None, None, None, 100.557689741014, None, None, 86.458190020013]"
CCC/N=C(\CC)OC,"[90.5363710109894, 77.3850373889848, 80.5351325690216, None, 92.6874718630159, 83.4430092749922, 96.6294834010152, 73.1079360450469, 99.6101511510517, None, None, 98.5998616610342, None, 86.4280695880177, None, 90.2784648120342, None, 99.7300053700344, None, None, 97.7295066780558, None, None]"
CC/N=C(\CC)OC,"[78.4455275989826, 79.6221069740083, None, 92.4377232810044, 83.1844755670029, 96.3828723639957, 72.6492269659922, 100.766650238021, None, None, 85.3318113650389, None, 90.0381288650346, None, 100.200637120023, None, None, 97.7163289890177, None, None]"
CC[C@H](O)C#C[C@H](O)CC,"[91.6495719769968, None, None, None, None, None, None, None, None, 99.5379876160198, None, None, 98.4687122800086, None, None, 104.958410358032, None, 104.975353101025, 98.4800074420158, None, 99.5674805390167, None, None]"
Cn1cccc1CC#N,"[79.7576489179871, None, None, None, None, None, None, None, None, 93.4360901000163, None, None, 117.985497198029, 117.856230343999, 117.629072086002, 77.6329034440011, None]"
CC(=O)CC[C@H](N)C(=O)O,"[87.2005331670649, None, 85.5112789390495, 86.0785470750441, None, None, None, None, 111.262993281023, 95.5388727590578, None, None, 89.1840891160507, None, 95.6386466900199, None, None, 107.026052513019, None, None]"
Cc1cccnc1/N=C/N,"[105.566466579102, None, None, None, None, None, None, None, 107.264505933131, None, 89.4369752431256, None, None, 110.238898593147, 112.692458783124, 105.517520877118, 100.287233362126, 98.3978037631163, None]"
CC#CC#CC#CC#CC,"[None, None, None, None, 159.294414668032, None, None, None, None, 85.8746066500239, None, None, None, None, None]"
O=C(CCO)c1cc[nH]c1,"[None, 87.1973956220015, 84.2412007230102, 98.0514187949921, 110.051273401979, None, None, None, None, None, 94.4965803100141, None, None, None, 108.759232370995, 117.561928622993, 121.411696338011, 99.5536753410159, 118.065818350005]"
CC(=O)c1ccn(CO)c1,"[85.4755109259971, None, 106.213428358002, None, None, None, 85.5790499109854, 91.9281859730067, None, None, 95.32551969899, None, None, 117.309042495989, 118.331254657012, None, None, 104.935820034017, 118.004949977016]"
CC(=O)c1c[nH]cc1C=O,"[85.8564088889985, None, 104.795885526978, None, None, None, None, 104.813455779005, None, None, 95.515027417011, None, None, 117.856230344034, 100.215069827023, 119.780172938028, None]"
CC(=O)c1c[nH]cc1CO,"[87.8110994239858, None, 109.918241493958, None, None, None, None, 108.304915855001, 88.2227453279809, None, 95.4064683599997, None, None, 117.360498234002, 97.9001891260172, 118.654421792017, 80.7742134979887, None, 109.071104343992]"
C[C@@H]1O[C@@H]1C#CC(C)(C)O,"[None, None, None, None, None, 117.920236262015, 72.8387346840131, None, 82.9667299440176, None, 98.8910258370481, None, None, None, None, None, None, None, None, None, None, 105.387626514018]"
CC(C)(O)C#C[C@@H]1CO1,"[72.7364507170217, None, 82.9755150699955, 118.050758134007, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.994307188033, None]"
O=C1CCN2CCCC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 92.8945498329925, None, 89.0541947530219, None, 91.4073535030019, None, 96.9068423789926, None, 91.9903093639926, None]"
C=CC(=C)O,"[None, None, None, None, 109.748814064011, None, 109.494672919011, 112.539974096009, None, 85.4642157640078]"
C=CC(=C)OC(=O)CCC,"[None, 114.319589619975, None, None, 76.044678165016, None, 93.585437241996, 84.9352256769701, 89.7463371800223, 110.779183841996, None, 108.974467958022, None, None, 92.2588832159922, None, 97.840575771025, None, 100.360651915012, None, None]"
O=C1CCCCN1CO,"[None, None, None, None, None, None, 97.2814652520099, 94.468342405014, None, 92.150951668015, None, 97.678050940043, None, 97.8763437840417, None, 90.2012812050151, None, 90.8551455830407, None, 105.353741028032]"
CC(=O)Cc1cccn1C,"[86.4707401999813, None, 70.0783225929912, None, None, None, None, None, 79.8122422010276, None, 94.4281818290084, None, None, 79.9314689110119, None, 117.483489998012, 117.726963490004, 117.935296478013, 92.4113679029996, None, None]"
CC(C)=C1CC=CC1,"[99.0786510279668, None, None, None, None, None, None, None, None, None, None, None, None, None, 75.2069536499908, None, 112.455260381009, None, None, None]"
CC(C)n1cnnc1,"[83.9356038400683, None, 90.1485704490768, None, None, None, None, None, None, None, None, 90.8137299891096, None, None, None, 117.248174123107, None]"
CC(=O)C12CC1C2,"[85.1316359940092, None, 101.158843362994, None, None, None, None, None, 95.4830244580204, None, None, None, None, 112.603980014026, None, None]"
CC(=O)C12CC1(C)C2,"[85.2019170020101, None, 102.064966359025, None, None, 105.803037472004, None, None, None, 95.3204996270384, None, None, None, None, 92.9861661470108, None, None, None, None]"
CC(=O)CCC/C=C/C#N,"[86.3094703869961, None, 84.518559700952, None, 73.1876296879883, 104.376709514967, None, None, None, 94.9948224560046, None, None, 90.9091113570114, None, 98.0401236329849, None, 81.9677356160073, None, 108.652555841015, 105.877711042994]"
C1COC2(O1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, 94.9408566819981, None, None, None, None, None, None, None]"
C1COC2(OC1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.6712771580088, None, None, None, 95.2671613620304, None, None, None]"
CC1(C)N=COC1=O,"[68.7618087109978, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.694719472932]"
CC1=NCC(=O)O1,"[110.385108189992, None, None, None, None, None, None, 93.811340482032, None, None, 79.9120161320254, None]"
CC(=O)C[C@@H]1CC=CCC1,"[84.6189611410195, None, 83.8609302690072, None, None, None, None, None, None, None, 94.8912834710163, None, None, 89.8743490160201, None, None, 84.0491829689956, None, 107.592065631017, 107.856246920028, 83.2139684899998, None, 97.7351542590058, None]"
CC(C)C1(C)NN1,"[87.0248306470448, None, 92.9077275219949, 96.0032294189912, None, None, None, None, None, None, 95.6461767980365, None, None, None, 98.7830942890353, None, None, None, None]"
CC(=O)c1cnccc1C,"[84.0052573389995, None, 96.6890967560073, None, None, None, None, None, 101.384746602994, None, 94.9822722760363, None, None, 103.80442130702, 106.235391173018, 112.165978732026, 94.0391262490276, None, None]"
O=CC[C@@H]1CC=CCC1,"[None, 84.3949404280144, None, None, None, None, None, None, None, 88.1242264150157, 88.5584626430251, None, None, 84.6547291540005, None, 107.669249238001, 107.898917532027, 83.2723268269951, None, 98.1668804510216, None]"
CC[C@H](O)[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, 99.9270431960363, None, None, 98.0802842090262, None, None, 106.156325039039, None, 97.310330666044, None, 96.71231458902, None, 92.657978940019, None]"
C/C(N)=C/C(=O)N(C)C,"[101.214064154997, 113.820092456023, None, None, None, None, 86.9915726700218, None, 92.0417651020054, None, None, 98.9016934900212, None, 114.323354674037, 91.1732926460222, None, None, None, None, None]"
CCOC(=O)C(=C=O)CC,"[90.1724157909453, 95.0958514049635, None, None, None, None, None, None, 83.2616591739864, 101.522171073968, None, None, 96.0854330979976, None, 90.0519340629641, None, 100.896544601014, None, None]"
C=C(C=C(C)C)/C=C/C,"[None, 108.696481471011, None, 97.0448943589651, None, None, None, 101.565469194966, 112.612137631005, None, 99.3177319570052, 85.6330156849918, None, None, None, None, None, None, 106.444979179024, 81.7813654430141, None, None]"
CC(C)(C)CCCC(=O)O,"[85.6236030500513, None, None, 84.1282491029743, 87.8663202160961, 84.1188364680694, 95.2169606420144, None, 112.08189252606, 99.927043196072, None, None, None, None, None, None, None, None, 97.4232822860442, None, None, None, 92.0976134030784, None, 112.954130036069]"
CC1=NC(C)(C)C(=O)O1,"[109.507850607889, None, None, 68.4769196250394, None, None, None, None, None, 93.8194980990114, None, None, None, None, None, None, None, None]"
C=CC[C@H](CO)CC(=C)C,"[None, 99.0842986090239, None, None, 95.0569458470618, None, 97.0982326240444, None, 98.058321394046, 109.615782156044, None, 105.207531431045, 83.4047312260889, None, None, 93.6889762270556, None, 102.665492472042, 84.9214204790763, None, 110.491157211045, None, 88.8245264590667, None, None]"
C=CC(C)(C)OC(C)=O,"[None, 96.004484436988, 74.0768099411332, None, 77.9774058850944, 99.7733034911035, 93.2572500350755, None, 109.881845972121, None, 107.689329526128, None, None, None, None, None, None, 97.3272734091082, None, None]"
O=C1CCC=CCN1,"[None, None, None, None, None, None, None, None, 96.3031787210186, None, 83.6281244300242, None, 106.294377019012, 106.572991015022, 76.2385784460258, None, 106.104869301027]"
C/C=C1\CC\C1=C/C,"[101.474480390017, None, None, None, None, None, None, None, 79.8241648720332, None, None, None, 87.5607233330472, None, None, None, None, None, None, None]"
CCCn1cccc1C,"[89.7381795629715, 81.4512957089914, None, None, None, None, None, 109.597584394983, None, 100.259622966017, None, None, 97.2915053960559, None, 91.3703304720241, None, 117.640367248044, 117.359870725039, 117.324102712022, 86.4908204880376, None, None]"
C1CC12CCC1(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.319726725027, None, None, None, 97.0982326240088, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C1C(C)(C)C1(C)C,"[96.4198953950093, None, None, None, 82.0461742409876, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CN(N=O)C(=O)O1,"[None, None, None, None, 45.623669354096, None, None, None, None, None, None, None, None, None, None, None, 91.7010277152592, None]"
C=C[C@@H]1C[C@@H]1C=O,"[None, None, None, None, None, None, None, 110.173637657027, None, 105.289107601017, None, 109.804034856032, None, None, 88.7485978700088]"
CC(C)=C1[C@@H]2CCC[C@]12C,"[None, None, None, None, None, None, None, None, None, None, None, 88.0112747950155, None, None, None, None, None, None, 92.0204297960235, None, 92.7527327990295, None, 92.3021813370256, None, 96.5184143080102, None, None]"
C=C(C)/C=C/C#N,"[None, 101.178296142016, 115.560802422016, None, None, None, 111.242912993002, None, 91.3395825310304, None, None, None, 105.256477133028]"
C[C@H](O)CC(=O)NN,"[None, None, None, 91.828412042009, None, 83.7115831270276, 79.9208012580389, 101.009496221014, None, None, None, 105.121562698012, 95.1247168190333, None, 78.9469072900365, 85.6731762610331, None]"
O=C(O)CCC/C=N/O,"[None, 112.675516039988, 95.6819448109819, 86.2235016539991, 75.0651366160278, 100.355004333955, None, 62.8205534990168, 113.332517963006, 93.099117767011, None, 97.5613342660167, None, 84.529227354032, None, 103.230878081006, 82.4371123479993]"
CC(C)(C)NNC(N)=O,"[83.4266940410334, None, None, None, None, 79.1313949360344, 103.04952798, None, 100.309196177035, None, None, None, None, None, None, None, None, 89.84611111102, 86.1287477950243, 109.353483394029, None]"
Cc1ccc(N=O)c(O)c1,"[103.629973805033, None, None, None, 60.9229662829923, None, None, 120.271512485, None, None, 88.3124791150397, None, None, 112.760857264022, 113.16748309603, 87.8380823110247, 113.864018086019]"
CCc1cc(C)ccc1N,"[77.4910864100024, 101.057186904965, None, None, 102.899553328986, None, None, None, 104.792120473024, None, 98.572878774031, None, None, 86.3308056930136, None, 110.360635339018, 88.3080865520152, None, None, 110.830639580009, 111.278053497021, 89.4683506930107, None]"
CCc1cccc(C)c1N,"[77.8613167200664, 100.800535724007, None, None, None, None, 103.438583560052, None, 105.393901604038, None, 98.6205694580176, None, None, 86.7681794660507, None, 110.668742258025, 111.774413116016, 110.770398716018, 89.8153631700263, None, None, 90.5338609750314, None]"
CCCCN(C)CCC,"[89.7664174679359, 87.0838164929315, 80.4648515610207, 78.4505476710056, 78.3959543880364, 78.6356628260019, 80.2483609559966, 88.8483718010422, 99.9000603090331, None, None, 97.6184375850152, None, 97.0084988370213, None, 92.1465591050261, None, 92.5826778600308, None, None, 92.4333307180512, None, 96.7518476560272, None, 100.64993356403, None, None]"
CCCCC[C@H](N)CC,"[None, 87.2607740309842, 86.8968188109756, 87.8349447659613, None, None, None, 89.5091387780147, 100.014894455993, None, None, 97.0957225880151, None, 97.140903236008, None, 96.4318180660148, None, 98.1047570600001, None, None, 99.2851014890163, None, 98.0495362679968, None, 99.3428323170132, None, None]"
O=C(O)CCCC/C=N/O,"[None, 111.788845822979, 95.2477085830082, 85.7955405159739, 88.9500282589996, 74.6930237788972, 99.5637154849549, None, 62.4365179910233, 112.165978732026, 92.2105650229715, None, 97.8650486219632, None, 98.3695658579736, None, 83.4166538969874, None, 103.863407153014, 82.2909027509761]"
CCC[C@H](CC)N(C)C,"[None, 86.3301781839795, None, None, 88.0947334919831, None, 76.6659120750169, None, 99.8956677460085, None, None, 96.022054689015, None, 95.9793840770157, None, None, 95.7139477700081, None, 98.971346988988, None, None, 89.4244250630146, None, None, None, None, None]"
Cc1cnc(C#N)cc1C,"[105.760366859969, None, None, None, None, None, None, None, 104.659716073966, None, 89.5066287419854, None, None, 106.765636277999, 113.31683023801, 91.2002755330254, None, None]"
CC1C=CC(C)C=C1,"[65.4805641499711, None, None, None, None, None, None, None, None, None, None, 73.4744013010134, None, None, None, None, None, None, None, None]"
CCC(=O)OCCO,"[86.7832396820484, 94.3058175739607, None, 101.674655761047, 96.840953934052, 87.5425255720219, 97.3021730490289, 100.725234644054, None, None, 91.6671422290594, None, 97.7282516600589, None, None, None, None]"
C1C2CC34CC1CC3(C2)C4,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 98.13927005502, None, None, None, None, None, None, None, None, None, None, None, 104.749449861024, None]"
NCCC1CC1,"[86.5799267660266, None, 96.7976558130008, None, None, None, 99.0962212800116, None, 89.5781647680188, None, 95.7861113050221, None, 104.320861214018, None, None, None, None]"
O=C1CC2(CCCCC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.351866789034, None, None, None, None, None, 97.7508419840376, None, None, None, None, None, 108.139253479027]"
C[C@H](O)CCC(=O)NN,"[None, None, None, None, 89.3008057900057, None, 81.7405773580101, 80.078933526032, 100.93670517702, None, None, None, 104.756979969041, 96.1130434940349, None, 92.457803569025, None, 79.5857114520288, 82.203679000018, None]"
C=C[C@H](O)C(C)(C)C,"[None, None, None, None, 86.5052531949655, None, None, 109.368543610026, None, 106.458156868026, None, 104.217322229012, 100.028072145031, None, None, None, None, None, None, None, None]"
C#C[C@]1(O)CCC[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, 131.267980201024, 105.094579811009, 98.6826928490034, None, 97.7520970020344, None, 97.840575771025, None, None, 100.456660792019, None, None, 98.923028796003, None]"
C=C/C=C(\C)C=C,"[None, 115.761605302008, None, None, 112.010356499991, None, 110.263998953013, None, None, None, 86.9947102150138, None, None, None, 109.248689391008, None]"
CC(C)=NCC(C)(C)C,"[88.0119023040496, None, None, 75.0318786390048, 73.5534674350278, None, None, None, 90.8388303490462, None, None, None, None, None, 84.7331677790165, None, 100.939215213049, None, None, None, None, None, None, None, None]"
C=CC(=O)NCC(=O)O,"[None, 100.29225343397, None, None, None, 84.9923289960043, None, 110.546378003013, 108.577882270025, None, None, None, 80.8049614390181, None, None]"
CNC(=O)N(C)O,"[None, 98.3708208760061, None, 75.6775854000154, 75.3035900360322, 65.6575216880237, 93.0338568310331, None, None, 103.784341019035, 94.3735885460392, None, None, None]"
C=CCC#CCCC,"[None, 87.6466920660799, 109.519145770074, None, 124.39738416007, 77.5701525440525, None, None, None, 106.205898250092, 76.7016800880693, None, 88.1028911090695, None, 98.4266691770791, None, 100.480506134066, None, None]"
C=CC(=O)OCCC(=O)O,"[None, 105.218199083947, None, None, 94.7984121390011, 84.612686050964, 95.248963601005, None, None, 110.870172647016, None, 112.191706600961, 98.8000370319568, None, 94.4018264510036, None, 114.907565552953]"
C=C/C=C/C(C)(C)CC,"[None, 114.015875264028, None, None, 67.8155251390328, None, 65.720272588008, 89.5995000740363, 110.209405670043, None, 107.036720166028, 107.071233161012, 106.732378301012, None, None, None, None, None, None, 97.2689150720416, None, 99.1890926120446, None, None]"
C=CCNCCC(N)=O,"[None, 92.3925426329758, 67.1227552029983, 84.2361806509515, None, 86.9413719500058, 101.771292147017, None, 109.594446850027, None, 107.038602693023, 76.955193724, None, 91.6213340719967, 88.0602204969989, None, 93.131748235, None, 112.172881331009, None]"
C[C@@H]1OCC1(C)C,"[None, None, None, None, 89.8850166689575, None, None, 99.6114061690128, None, None, None, 94.9050886690171, None, None, None, None, None, None, None]"
O=CC1(CO)CCCCC1,"[None, 81.7079468900211, 71.805854870017, 94.2976599570169, None, None, None, None, None, None, 88.200155004038, 92.5343596670458, None, 102.638509585039, None, None, None, None, 97.7207215520423, None, None, None, None, None]"
Cc1cnc(N)c(N)c1,"[104.300780926016, None, None, None, 106.394778458972, None, 106.851605010996, None, None, 88.9544208220241, None, None, 107.239405573016, 86.4418747860185, None, 84.2650460650213, None, 111.233500358026]"
Cc1cnc2nc[nH]c2c1,"[104.186574288019, None, None, None, None, None, None, None, None, None, None, 89.1753039900372, None, None, 105.854493210017, 113.885353392037, 102.718830737015, 111.145649098034]"
CC=C=C(C)C(=O)OCC,"[None, None, None, None, None, None, 99.9195130880197, None, 89.7494747250143, 89.1407909950173, None, None, None, 90.7434489810017, None, None, 95.7760711610296, None, 101.424279670001, None, None]"
CC1(C)CC(C)(C)C1,"[86.927566752005, None, None, None, None, None, None, None, 99.5379876160198, None, None, None, None, None, 98.907968580041, None, None, None, None, None, None, None, None, None]"
CCOC(=O)C=C=C(C)C,"[89.6384056320094, None, 99.6578418350383, None, None, None, None, None, None, 101.445614976019, None, None, 95.6901024280326, None, None, 90.7616467420271, None, None, None, None, None]"
CC#CC(C)(C)OC,"[125.907798323002, None, 117.234996433998, 73.1612743099835, None, 72.9228208900149, None, 90.3964365040217, None, None, None, None, None, None, None, None, 94.7136984240366, None, None]"
NC(=O)[C@@H]1C=CCC1,"[100.688211613041, None, None, None, None, None, None, None, 113.464922362028, None, None, 112.007846464033, 112.138995845023, 84.0604781310384, None, 94.962819497014, None]"
C=C(C)/C=C(\C)CC(=C)C,"[None, None, 109.082399506035, None, 96.0302123059944, 82.0700195829987, 81.5153016270081, None, 99.7431830590368, 112.408824715019, None, 88.6877294970197, None, None, 98.7962719780377, 85.9486527120153, None, None, 81.7719528080379, None, 110.649916988037, None, 88.7881309370159, None, None]"
NNC(=O)c1cn[nH]n1,"[None, 85.9348475140145, None, 111.013244699011, None, None, None, None, None, 83.3011922409936, None, 82.8644459770262, 119.649023557002, 114.345944998015]"
CC(=O)CCN1C[C@@H]1C,"[None, None, 84.1276215940116, 79.5116653900017, 79.8574228490205, None, None, None, None, 94.9703496050307, None, None, 90.8971886860059, None, 93.8653062560028, None, 104.820985887022, None, None, 98.3614082410298, None, None]"
CC(=O)[C@H](C)CN1CC1,"[83.9983547399813, None, None, None, None, 78.6852360369838, None, None, None, 94.4921877469895, None, None, None, 98.9418540659911, None, None, 93.0696248440141, None, 104.446363014005, None, None, None]"
CCCN(C)C(C)=O,"[89.6641335009801, 80.0243402429201, 90.4328320260012, 90.200653695981, 91.9557963690084, 86.065369386006, None, 99.3622850960354, None, None, 97.1929864830192, None, 91.5504255550331, None, 90.3506283470304, None, None, 97.7207215520066, None, None]"
NC1=NCCO1,"[115.617278232016, None, None, None, None, None, 99.9816364790055, None, None, None, None, None]"
C1=CC([C@@H]2C=CCC2)=CC1,"[None, None, None, None, None, None, None, None, None, None, None, 114.247426085014, 113.639997373014, None, 113.343813125013, 112.357368977006, 84.1960200750172, None, 96.1594791600247, None, 114.914468152007, 80.3129943830118, None]"
CCCc1nc(C)co1,"[90.6474401040301, 77.269575732991, 111.261738263026, None, None, 110.755966008983, None, None, None, 100.690094140036, None, None, 97.9629400260371, None, 87.2137108560316, None, 90.7252512200119, None, None, 119.37354710602]"
CCc1nc(C)co1,"[78.5515766200359, 110.570223345024, None, None, 110.774163769937, None, None, None, 101.099230008037, None, None, 86.209696456034, None, 90.715838585, None, None, 119.379194687042]"
C=C/C=C/COC(C)=O,"[None, 115.41271029789, None, None, 73.7611729140027, 100.676916450998, 94.6929906269819, None, 110.26713649804, None, 106.917493456008, 108.278560477032, 108.769272515041, 77.0028844080223, None, 97.2582474190328, None, None]"
C=Cc1ccc(OC)nc1,"[None, 117.053018824029, None, None, None, 105.580271776996, 74.168426255009, None, None, None, 109.800897311005, None, None, 110.062568564022, 113.589169144, 97.3699440210005, None, None, 106.520907768011]"
O=Cc1cccc(O)c1O,"[None, 106.724848193031, None, None, None, None, 116.615017542029, None, 122.396885467985, None, 92.7514777810327, 112.618412721025, 112.334778653028, 113.160580497012, 87.9830368900154, 87.4979724330273]"
O=C1C=CNCC1,"[None, None, None, None, None, None, None, 114.799634005011, 107.745177827023, 90.6198297079571, None, None, None, None]"
OCC[C@@H]1CCCC[C@@H]1O,"[97.4408525379998, 87.2908944630151, None, None, None, None, None, None, None, None, 105.205021395016, 92.302808846024, None, 97.7753148350115, None, None, 97.6642457420065, None, 97.4759930420181, None, 98.8031745770202, None, 100.654953636018, None, None, 106.076631395991]"
NC1(CCO)CCCCC1,"[88.0476703169949, 84.2167278720006, 89.0686274599855, 97.1296080740009, None, None, None, None, None, None, 100.537609452993, None, 97.5192911630158, None, 90.4635799669949, None, 104.697994123012, None, None, None, None, 97.2444422209963, None, None, None, None, None]"
C=CCN(C)C(=O)C=C,"[None, 91.8491198389567, None, 90.3876513780082, None, None, 94.8956760339695, None, 109.340933213989, None, 106.515887695988, 78.4743930130167, None, 91.6677697379865, None, None, 106.212173340005, 110.431543855982, None]"
CCOC1=N[C@@H]2C=C[C@@H]2C1,"[90.2025362230476, 78.2560198809973, 107.515509532996, None, None, None, None, None, None, None, None, 101.312583068034, None, None, 96.222857569043, None, None, 110.407071005044, 109.270652206024, None, 91.1074042010459, None]"
NC1=N[C@@H]2C=C[C@@H]2C1,"[108.765507461015, None, None, None, None, None, None, None, None, 98.2013934460058, None, None, 110.20062054403, 108.95125012501, None, 90.7057984410254, None]"
C/C=C1/CN[C@@H]1C(=O)O,"[100.155456471995, None, None, None, None, None, None, None, None, 86.409871827028, None, None, 106.111771900045, 82.2971778410316, None, 95.3374423700313, None, None]"
C/C(=N\O)[C@H](C)NO,"[100.467328444992, None, 63.7649545439866, None, None, None, 65.020600052991, 88.9067301380375, None, None, 82.5494364590368, None, 100.917879907032, None, None, 85.0262144820257, 73.7505052610297]"
COC(=O)CNCC(=O)O,"[None, 103.916117909024, None, 88.5986232190307, 79.7783567149705, 80.3393497609809, 86.0107761030011, None, 111.15129667902, 98.7931344330456, None, None, 80.8852825910293, None, 97.2827202700067, 77.4051176770411, None, None]"
NCCCCN1CCCC1,"[88.0489253350274, 82.3442410160198, 88.8345666030057, None, 79.1389250439797, None, None, None, None, None, 100.187459431021, None, 92.1490691410198, None, 98.8502377520084, None, 97.9284270310173, None, 91.590586131003, None, 89.4482704050257, None, 95.7861113050043, None, None, None, None, None]"
NC(=O)[C@@H]1CCCC[C@@H]1N,"[102.838057447035, None, None, None, None, None, None, None, None, None, 115.31105384004, None, None, 98.9412265570284, None, 98.838942590037, None, 99.3767178030347, None, 100.20189213802, None, None, 99.3710702220132, None]"
N=C(N)c1cccc(O)c1,"[None, 98.7341485870162, 107.893897459968, None, None, None, None, 112.545621676995, None, None, 95.6104087850198, 101.497070713996, None, None, 111.12305877402, 111.635106118011, 89.2851180650096, None]"
CC(C)(O)C#C[C@]1(C)CO1,"[72.9290959799633, None, 83.1443149909973, 117.755201395004, None, None, None, None, None, None, None, None, None, None, None, None, 105.429042108021, None, None, None, 102.540618181001, None]"
CO[C@@H](CO)[C@@H](CO)OC,"[84.4790266340161, None, None, 95.9210257400917, None, None, 95.9191432130251, None, 84.4470236750256, 94.5725088990721, None, None, None, 92.4916890550465, None, 108.193846761924, None, 92.5211819780434, None, 108.196984306917, 94.5800390069104, None, None]"
C[C@]1(CO)C=CC(=O)CC1,"[None, None, 96.078530499015, None, None, None, None, None, None, None, 99.7413005320059, None, None, 93.8489910220083, None, None, 106.229116083034, 111.229107795001, 90.6694029190103, None, 97.5525491400032, None]"
CC1(CO)CCC(=O)CC1,"[86.6815832240197, 81.7261446509039, 93.078409969992, None, None, None, None, None, None, None, 97.4439900830276, None, None, 90.8582831279971, None, 101.240419533002, None, None, None, None, None, None, None, None]"
CNc1ccc(CN)cc1,"[75.5633787620183, 101.640770274954, None, None, None, None, None, None, None, None, 90.7484690530247, None, None, 89.3999522120407, 111.437440782975, 109.958402069999, 79.6490898609758, None, 99.0039774570126, None, None, None]"
CN1CC/C(=C\O)C1=O,"[94.7871169769583, None, None, None, None, 113.080259344965, None, None, None, 91.1582324300245, None, None, None, None, 82.5946171070297, None, 109.888748570997, 81.1557389700242]"
C/C(=N\O)C(C)/C(C)=N/O,"[None, None, None, 83.0840741269354, 72.1390621489962, 83.0878391809615, None, None, None, None, None, None, None, 83.6632649340425, 100.683191541053, None, None, None, None, None, None]"
CC1=CC(=O)[C@@H]2C[C@H]12,"[105.656827874981, None, None, None, None, None, None, None, None, 86.0810571110021, None, None, 115.703246965013, None, 107.448366069987, None, None]"
N[C@@H]1NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 104.314586124016, None, None, 110.368165447035, None]"
CC(C)/N=C/C=N/C(C)C,"[70.2157470640366, None, 77.2890285120132, None, 91.6219615809952, None, None, None, None, None, None, None, 77.0160620970247, None, None, None, 99.4840218420134, None, None, None, None, None, None, None, None]"
CCC(CO)(CO)C(C)C,"[86.9187816260272, 82.7094512539895, 82.3147480930229, None, None, None, 80.4510463630199, None, None, 98.5038527840269, None, None, 94.9126187770338, None, None, None, None, None, None, None, 91.3226397880375, None, None, None, None, None, None]"
CCOC(=NO)OCC,"[90.5777866049919, 51.3904770640181, 104.463305757033, None, 60.6110943100306, None, None, None, 100.636755875028, None, None, 97.1346281460239, None, None, None, None, None, None, None]"
CC1(C)CCCC(C)(C)C1,"[82.4967257029558, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4584227899911, None, 96.1513215430096, None, None, None, None, None, None, None, None, None, 96.0898256610222, None]"
O=Cn1cccc1,"[None, 88.3005564439628, None, None, None, None, None, 95.0977339319944, 118.760470812999, 117.54875093399, None, None]"
N/N=C(/N)N1CCOCC1,"[65.1605345599944, None, 101.049029288022, 93.1700262840103, None, None, None, None, None, None, 81.8096033480142, None, 80.641809099002, None, 92.1026334749943, None, 98.2829696160139, None, None, None, None, None]"
C=C[C@@H]1C=C[C@H](OO)CC1,"[None, None, None, None, None, None, None, None, None, None, 109.60323197604, None, 105.218826593016, None, 107.19547994302, 107.536844839014, None, None, 97.166003596016, None, 97.0405017960475, None]"
CCC(=O)C(=O)C#N,"[83.2855045159975, None, None, None, None, None, None, 100.771670310008, None, None, 86.7085661109872, None]"
C=CC(=O)NCCC#N,"[None, 102.226236172046, None, None, None, 77.1547415859956, None, None, 109.642765043012, None, 110.364400393009, 110.491784720008, 94.827905061998, None, 94.3830011810155, None]"
O=C1CCC[C@@H]1CCO,"[None, None, None, None, None, None, 87.9918220160289, 96.6934893190319, None, 89.5574569710354, None, 97.3153507380313, None, 100.184321886029, None, None, 96.7725554530463, None, 93.202656752035, None, 104.041619709028]"
C1CC1C1(C2CC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.27166616601, None, None, None, None, None, 108.279815494993, None, None, None]"
NC(=O)CN(N)C(=O)O,"[105.045634109026, None, None, None, 79.4351092920167, 85.3550291980159, None, 113.194465982998, 114.871797540007, None, 86.3872815030137, None, 85.7547524310055, None, None]"
CCC(OC)(OC)OC,"[91.3113446259947, 87.0047503589885, 92.0009770170013, 87.6473195749713, None, None, None, None, 100.013011928998, None, None, 98.1762930859978, None, 94.8649280930115, None, None, None, None, None, None, None, None]"
C[C@H](O)CC1=CCCCC1,"[None, None, None, 101.357136207028, None, None, None, None, None, None, 101.389139166019, None, None, None, 105.046889127022, 88.4681013470035, None, 107.363024846025, 83.1731804049958, None, 97.2852303060004, None, 97.2952704500107, None, 84.3227768930182, None]"
C[C@@H]1CC1(C#N)C#N,"[None, None, None, None, None, None, None, None, 98.7918794150131, None, None, None, 109.632724899037, None]"
O=c1ccccc(=O)[nH]1,"[None, None, None, None, None, None, None, None, None, 111.019519788996, 106.824622124028, None, None, 116.273652645999]"
CCNC(=O)CNC(C)=O,"[83.060856293994, 99.4827668240166, 101.790117417005, None, 83.59361143504, 96.2573705640272, 97.5412539780317, 91.6100389100253, None, 101.321368194047, None, None, 90.8815009610455, None, 108.098465394023, 83.2547565750395, None, 108.419750001925, 97.3517462600108, None, None]"
C=C(C)C(=O)NCCC#N,"[None, 102.546265761987, 99.0347253980777, None, None, None, 77.6372960070257, None, None, 108.789352803026, None, 88.7705606850246, None, None, 110.097081559042, 95.205665480043, None, 94.3622933840321, None]"
O=C1CCCC/C1=N/O,"[None, None, None, None, None, None, None, 60.9656368949916, None, 89.3277886770089, None, 93.6852111730294, None, 94.1960034990239, None, 78.8709787010142, None, 76.404868331034]"
C[C@@H]1CCC/C(=N\O)C1=O,"[None, None, None, None, None, None, 62.7960806480072, None, None, None, 100.654953636018, None, None, None, 97.8192404650432, None, 96.930060212041, None, 82.1064151050139, None, 79.0962544320161]"
CNc1cc(N)nc(N)n1,"[85.2678054470221, 105.211923993962, None, None, None, None, None, 111.33892187001, None, None, 91.4845371100211, None, None, 97.3755916020219, 116.049631932994, 101.296895343038, None, 106.458784377025, None]"
C#CN(C)C,"[None, 115.181159477011, None, None, 110.71706045101, 92.6648815390016, None, None, None, None, None]"
C[C@@H]1OC[C@H](O)[C@H](C=O)O1,"[None, None, None, None, None, None, None, None, None, None, 103.001209786979, None, None, None, 96.5629674470404, None, None, 113.360755868006, None, 90.3361956399955]"
C1=CN=C2N=CN=C2C1,"[None, None, None, None, None, None, None, None, None, None, 111.434930747017, 109.291987512041, 112.149663498032, 62.1428437790157, None]"
C1CC2CC(C2)N1,"[None, None, None, None, None, None, None, None, 86.6527178100212, None, 96.5177867990118, None, 102.150307582988, None, None, 102.024805783019, None, None, 90.5915918029927]"
CC(C)(C)C=C1C=CC=C1,"[63.2629473440056, None, None, 95.5551879930166, None, None, None, None, None, None, 99.9113554710046, None, None, None, None, None, None, None, None, 104.760117514033, 112.935932275008, 114.635226647034, None, None]"
CCOCC[C@H](N)C#N,"[88.091595946991, 88.6444313760221, 86.9740024180305, 89.0190542490036, None, None, None, None, 101.44122241303, None, None, 94.3610383659283, None, 94.02406603303, None, 101.947622176036, None, None, 103.291118945032, None]"
COCC[C@H](N)C#N,"[87.2683041390365, 86.7468441599976, 89.0692549689839, None, None, None, None, 95.8852577270036, None, None, 94.084934406019, None, 102.00033293201, None, None, 103.284216346014, None]"
CC(C)(O)CC(C)(C)O,"[80.2088278889894, None, 94.70616831602, 83.7423310679856, None, None, None, None, None, None, None, None, None, None, 103.929295598026, 97.3015455400305, None, None, None, None, None, None, None, None]"
O=C1CCCC[C@@H]1C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, 90.3995740490138, None, 97.3134682110361, None, 97.7257416240296, None, 97.599612315027, None, None, 104.481503518023, None, None, None, None]"
CCC[C@H](O)C[C@H](O)CC,"[88.073398186037, 88.9042201020082, None, None, None, None, None, None, 90.7007783690381, 100.006736839013, None, None, 95.7509708010217, None, 98.9224012870403, None, None, 104.302663453011, 99.3522449520251, None, None, 104.337176448031, 97.5155261090253, None, 99.0359804160389, None, None]"
C[C@H](CO)C(C)(C)O,"[None, None, 96.3194939550131, None, 83.567883565998, None, 96.8422089519774, 98.8753381120164, None, None, None, 91.8773577439924, None, 103.478744136022, None, None, None, None, None, None, 105.319855542011]"
C=C[C@H](O)C1CC1,"[None, None, None, None, None, None, None, 110.27278407899, None, 107.959158396018, None, 105.363781172007, 105.883986133013, None, None, None, None]"
CCn1c(C)nccc1=O,"[85.0237044459964, None, None, 100.295390979034, None, None, None, None, None, None, 100.844461354003, None, None, None, None, 92.9497706250314, None, None, 106.859762628011, 115.403925171984]"
C=CC(=O)CCC=C(C)C,"[None, None, None, None, 67.5651490480228, 99.1363818559994, None, 97.7558620559892, None, 108.431045164003, None, None, 89.2606452140001, None, None, None, 106.315084815995, 87.3624304890129, None, None, None, None, None]"
CCOc1ccncn1,"[None, 87.0179280479552, 106.701630359982, None, None, None, None, None, None, 101.533466236011, None, None, None, None, 115.048755077989, 106.380973261007, 106.655822202991]"
CCOc1ccnc(C)n1,"[89.9025869210201, 85.9718705449924, 106.128087134004, None, None, None, None, 101.734896624966, None, None, 101.464440246007, None, None, 95.9072205420195, None, 115.375687267019, 106.017645549997, 92.417015484021, None, None]"
CN(CCO)C1CC1,"[76.7562733710028, 79.8442451599825, 81.0609851109781, 97.034226705992, 89.130750851007, None, None, None, 93.0300917770069, None, None, 91.5698783340196, None, 91.8723376720051, None, 105.644905204011, 98.8916533459039, None, None, None, None]"
CC[C@H](C(=O)O)[C@H](C)O,"[89.9201571729758, None, None, None, 110.904685642, None, None, None, 100.063212649014, None, None, 96.8691918390163, None, None, None, None, 98.8929083640077, None, None, 104.980373173012]"
C=C(C(=O)O)[C@H](O)CO,"[None, 104.444480487045, None, 110.62858168202, None, None, None, 96.8704468570132, 110.936688601026, None, 111.362767212021, None, 109.733126339033, 93.8301657520201, None, 109.517263243043]"
CC(=O)OC/C=C(\C)C#N,"[96.1757943940192, None, None, None, 99.5819132459803, None, 97.6686383049598, None, None, 97.2707975990011, None, None, None, None, 109.959029578998, 88.0401402090139, None, None]"
C=C[C@](C)(C#N)OC(C)=O,"[None, None, None, None, None, None, 100.546394579006, 95.6304890730048, None, 110.392638298009, None, 108.544624293002, 103.139261767023, None, None, 97.3919068360164, None, None]"
C1=NCNC1,"[None, None, None, None, None, 106.569225961013, 76.1783375819995, None, 90.401456576009, 75.4510546509987, None]"
O=C(O)CCCCC(O)O,"[None, 111.73990012096, 95.4190185400037, 85.6744312789229, 87.586451202018, 90.1027622919428, 88.5001043059941, 98.0470262320032, None, 111.991531229967, 91.8008016460073, None, 94.6296122179992, None, 92.9152576299759, None, 94.9433667179918, None, 92.0191747779554, None, None]"
CC1(C)C[C@H](O)CCO1,"[84.6672793340045, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.8502377520441, None, None, 103.779320947012, 98.8414526260306, None, 93.2942730660177, None]"
C=CCC#CCCCCC,"[None, 87.6573597189816, 109.525420859987, None, 124.332123223985, 77.7232647400226, None, 87.8820079409851, 89.2186021110349, 109.783327059013, None, 106.147539913026, None, None, 88.0401402090139, None, 97.8142203930202, None, 97.6146725310247, None, 97.0725047550381, None, 100.15169141804, None, None]"
CCC[C@H](O)CC#N,"[88.187604824034, 88.6513339750046, None, None, None, None, None, 99.3547549880188, None, None, 95.8036815570313, None, 97.8487333880401, None, None, 104.314586124016, 93.9073493590393, None]"
C[C@H](C(=O)O)c1ccco1,"[None, None, None, 110.287844295024, None, None, None, None, None, None, 100.920389943025, None, None, None, None, 117.972319509027, 118.19320267704, 117.878193159015]"
C[C@H](C#N)c1ccco1,"[None, None, None, None, None, None, None, None, None, 102.816094632019, None, None, None, 119.291970936048, 118.594180928026, 118.265993721034]"
CC(C)(C)/N=N/CO,"[72.4628567929634, None, None, 55.8075129149951, None, None, 88.8257814769922, 101.724228971993, None, None, None, None, None, None, None, None, 72.8707376430037, None, 106.64201700499]"
CNC(=O)N(C)C(=O)NO,"[None, None, None, None, None, 96.0320948330253, None, None, 71.5228483110538, 93.8715813459156, None, None, None, 95.2728089430161, None, None, 82.8136177480118, 79.4507970170127]"
C1OCC2(CNC2)O1,"[None, None, None, None, None, None, None, None, None, 92.8976873780202, None, 94.207298661031, None, None, None, 93.5220588330133, None, None]"
C1CC2(CC2)C2(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 95.1203242560444, None, 93.4047146500242, None, None, None, None, None, None, None, None, None, None, None]"
C1=CC2=CCN=CC2=N1,"[None, None, None, None, None, None, None, None, None, None, 113.752948993014, 117.497295196013, 108.041989584023, 59.5700568790194, None, 103.35637988101]"
C1=NCNO1,"[None, None, None, None, None, 113.137990172997, 82.8487582519945, None, 78.2955529480045]"
CC/C=C/C=C/CC,"[70.1147181150064, 100.16110405298, None, 115.59908047099, None, None, None, 100.386379784018, None, None, 77.9861910110009, None, 107.084410850015, 107.711292341001, None, None, None, None, None, None, None]"
C=C1CN1C,"[None, None, None, 70.4623581010026, None, 109.788974639999, None, 100.238915168998, None, 95.2910067040059, None, None]"
C=C(C)C(=O)OCCNC,"[None, 104.758234987002, 101.320113176015, None, 99.8442120080314, 94.9803897490767, 81.2605329730093, 84.3259144380103, 84.0341227530336, 110.365027902043, None, 88.7040447310142, None, None, 98.9587968090197, None, 89.7965379000382, None, 94.3993164150456, 91.7280106020128, None, None]"
C=C(C)C(=O)OCCCN,"[None, 104.744429789037, 100.728999698045, None, 98.2930097600598, 94.1188198920404, 87.8110994240215, 81.7776003890593, 86.1833410780648, 110.354987758068, None, 88.6645116640427, None, None, 95.7704235800439, None, 98.279204562059, None, 89.7469646890563, None, 98.2126886080486, None]"
Cc1cc(C=O)nn1C,"[111.787590804983, None, None, None, None, None, None, 97.0775248270254, None, 90.1385303050308, None, None, None, None, 93.2421898190065, None, None]"
CC(=O)c1cn[nH]c1,"[86.5874568740433, None, 106.753713606993, None, None, None, None, None, 96.1544590880374, None, None, 115.270265755036, 113.142382736022, 118.729722872041]"
C/C=C(\C=O)COC(C)=O,"[102.437079195977, None, 95.1768000659732, None, None, 81.8441163429627, 102.405703745985, 95.0481607210126, None, 84.1320141570005, None, None, 105.702636032008, 87.7552511229841, 84.6484540640164, None, 97.3166057559925, None, None]"
COC(=O)c1cc(C)[nH]n1,"[92.9773810209974, None, None, 110.033703150023, None, None, 111.919995203969, None, None, None, 97.8386932439941, None, None, 120.383209087004, 90.208811312996, None, None, 107.950373270004]"
Cc1nn(C)cc1C=O,"[109.922634057125, None, None, 97.3504912421209, None, None, None, None, None, 92.4182705021249, None, None, 93.5584543551354, None, None, 117.807284642122, 89.6064026731259]"
N#CC1=CC(=O)CCC1,"[None, None, None, None, None, None, None, None, None, 113.427899331015, 90.7453315079969, None, 97.4716004789935, None, 82.9849277050074, None]"
O=C(O)C=C1CCC1,"[None, None, 108.619297864027, None, None, None, None, None, 112.542484132003, 112.76587733601, 84.6691618610354, None, 99.2926315970329, None, None, None]"
C=C(CC)OC,"[None, 101.06534452198, 80.2389483209847, 100.991925968987, None, 119.077362858019, None, 88.0639855510251, None, 100.707036883029, None, None, 97.3517462600464, None, None]"
CC[C@@H]1NC1(C)C,"[86.6746806250014, None, None, None, 94.6848330099668, None, None, 99.9559086099991, None, None, 95.3035568840098, None, None, 93.7925152120082, None, None, None, None, None, None]"
Cc1nccn1CC(=O)O,"[110.492412229007, None, None, None, None, None, 85.5897175640298, None, 111.741155138993, None, 90.0688768060283, None, None, 115.494286468005, 118.668854499016, 84.2324155970324, None, None]"
COC(=O)Cn1ccnc1,"[None, 101.278070073014, None, 84.8869074839851, 76.4525590150206, None, None, None, None, None, 98.7849768160305, None, None, 84.9471483480113, None, 119.171489208031, 115.616023214019, 115.34556683506]"
OC[C@H](O)COC[C@@H]1CO1,"[None, None, None, None, 88.2020375309619, 83.223381124976, None, None, None, None, 106.797639236954, 94.2869923040082, None, None, 105.929166781006, 96.0622152649492, None, 95.084556242992, None, None, 103.611776044007, None]"
C1=Cc2nccnc2C1,"[None, None, None, None, None, None, None, None, None, None, 113.825740037009, 115.278423372015, 107.293371347022, 107.797261074034, 82.3272982730269, None]"
C=C(CC(C)C)C(=O)O,"[None, 103.942473286993, 74.7476170620091, 88.1825847519753, None, 103.108513825994, None, None, 110.254586318036, None, 86.2128340010261, None, 95.6116638030167, None, None, None, None, None, None, 112.657318279034]"
C=C(C)C(=O)CC,"[None, 98.838942590037, 93.208304332985, None, 83.4863073959899, 84.9000851729875, 108.784332731003, None, 89.3083358980223, None, None, 89.9189021550146, None, None, None, None]"
C=C(C(=O)O)[C@H](C)CC,"[None, 101.921894306994, None, 109.737518901986, None, None, None, 88.7642855949691, 109.537971039991, None, 112.428905003004, None, 99.4074657439927, None, None, 96.4468782820125, None, 99.724357789013, None, None]"
CC(C)C(=O)CC=O,"[78.6224851369995, None, None, None, 74.6560007479907, 76.5711582159708, None, None, None, None, 85.7836178450039, None, None, None, 88.4298232979932, None, 88.636273759007]"
CC(=O)N1CC(=O)NC1=O,"[95.48490698498, None, 101.095464954011, None, None, None, None, None, None, None, 96.7135696070169, None, None, 87.2908944629794, None, 122.880694907012]"
C=C=C(C)C=C,"[None, None, None, 91.6501994859952, None, 83.5339980799944, None, None, None, None, 108.080267632997, 109.508478116994, None]"
COC(CC1(C)N=N1)OC,"[None, 88.4737489279893, None, None, 101.674655761011, None, None, None, None, None, None, None, None, 94.2261239309835, 94.8304150979916, None, 95.2364134210367, None, None, None, None, None]"
NCCC[C@@H]1C=NOC1=O,"[88.2340404900238, 83.2641692100157, 92.0028595439966, None, None, None, None, None, None, None, 99.0466480690119, None, 90.9003262310336, None, 98.2716744540424, None, 97.0555620120452, None, None, 110.787341459011]"
ON=C1CCC2(CC1)N=N2,"[62.6435959609998, None, None, None, None, None, None, None, None, None, None, 82.5268461349868, 84.7112049640006, None, 90.6775605359897, None, None, None, None, None]"
COC(=O)CCC1(C)N=N1,"[93.8496185310067, 101.686578432017, None, 94.4520271709839, None, None, 100.562709813037, None, None, None, 98.4122364700442, None, None, 93.1593586310373, None, 93.5120186890386, None, 94.2411841470168, None, None]"
N#C[C@H](CCCN)C(=O)O,"[None, None, None, 91.9934469089847, None, 88.4003303749963, None, None, 110.615403992981, None, 95.2138230970224, None, 96.0979832780016, None, 89.1809515710229, None, 97.7226040790019, None, 114.131336920022]"
CC1(CCC(=O)NN)N=N1,"[None, None, None, 90.8438504209979, None, 83.2748368630245, 82.4195420960437, None, None, None, 93.309333282051, None, None, 92.5199269600465, None, None, None, 81.3182638010062, 85.7949130070468, None]"
CC1(CCC(=O)O)N=N1,"[100.578397537997, None, None, 95.322382153998, None, 112.13774082699, None, None, None, 94.2436941830105, None, None, 93.4844082930013, None, 93.1311207260016, None, 112.875063901984]"
CC1(CCC(N)=O)N=N1,"[None, None, None, 87.9096183369868, 102.244433933035, None, None, None, None, 93.7278817850287, None, None, 92.0587078450696, None, 93.2509749450557, None, 113.528928280045, None]"
CC1(CC=O)N=N1,"[None, None, None, None, None, None, None, 93.9519024980338, None, None, 84.0642431850289, None, 87.8694577610168]"
C[C@@H]1CNCCN1C,"[None, None, None, None, None, None, 79.4144014950333, None, 99.8404469540053, None, None, None, 91.4443765340155, None, 96.0797855170119, 91.6978901700175, None, 92.1371464700142, None, 92.1816996090087, None, None]"
C=Cc1nccnc1C,"[None, None, None, None, None, None, None, 99.5480277600302, None, 110.526297714992, None, None, 106.527182857995, 106.81771952501, 91.1199543810142, None, None]"
Cc1cccc(=N)n1O,"[109.684180636978, None, None, None, None, None, None, None, None, 89.596990038007, None, None, 115.300386187031, 110.202503071025, 113.725338597013, 105.601607083013, 79.5555910200335]"
O=C1C=C=CCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 93.9249196110306, 88.3808775960097, 89.8241482960041, None, 94.5436434850023, None, 92.6567239220222, None, 93.9117419220282, None, 91.1074042010102, None]"
C#C[C@@H]1CCCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 131.731709351994, None, 98.1587228340065, None, None, None, 97.8211229920028, None, 96.4293080300212, None, 90.7390564180128, None]"
C=CCOC(=O)NC,"[None, 98.0965994429137, 78.4907082469755, 100.462308373005, None, 103.625581242008, 97.660480688016, 109.920124020989, None, 107.404440439991, None, None, 107.327884342006, 93.205166787993, None, None]"
O=C/C=C/[C@@H]1CO1,"[None, 98.7674065640035, None, None, None, None, None, 89.6578584110316, 111.941330510022, 109.326500507025, None, 103.495686879015, None]"
OC/C=C/CCO,"[81.3653269759944, 97.6504405440057, None, 101.947622176036, 74.0065289329897, 97.0674846830151, 103.723472646011, 80.5746656360288, None, 108.053912255028, 106.313202289036, 86.1450630290188, None, 93.8489910220439, None, 104.500956297045]"
CC1CC(=O)NC(=O)C1,"[88.5597176609863, None, None, None, None, None, None, None, None, 100.497448877023, None, None, 95.1278543639184, None, None, 119.933912643032, None, None]"
CO[C@H](OO)C(C)(C)C,"[83.1336473380242, None, None, 41.9678019200163, None, 86.1300028130212, None, None, 95.1127941480278, None, None, None, None, 101.227241844035, None, None, None, None, None, None, None, None]"
CO[C@H](OO)C(C)C,"[82.7502393390292, None, None, 41.7544488599843, None, 87.9020882290058, None, 95.4460014270069, None, None, None, None, 94.2311440030065, None, None, None, None, None, None]"
CC[C@H](OC)OO,"[90.9787648560139, None, None, 83.215851016995, None, 42.2307281909946, 100.591575227035, None, None, 97.6190650940136, None, None, 95.4830244580204, None, None, None]"
O=CC1=COCCC1,"[None, 104.689208997034, None, None, None, None, None, None, 89.3277886770089, 109.663472840031, 95.0826737160325, None, 98.5697412290032, None, 87.4948348879996, None]"
CCOC(=N)C1CC1,"[89.8925467770098, 80.6079236129449, 97.6560881250271, None, 109.127580154028, None, None, None, 101.313210577032, None, None, 96.0772754810182, None, 97.8524984420306, 106.644527041019, None, None, None, None]"
CC[C@@H]1CCC[C@@H]1C(=O)O,"[89.7689275040366, None, None, None, None, None, None, None, 110.439701472997, None, 99.9533985740055, None, None, 96.3257690450329, None, None, 95.6838273380128, None, 95.0889488060523, None, 95.9072205420552, None, None, 110.966809033022]"
CC(C)C[C@H](C)CC(=O)O,"[87.021065592983, None, 85.7880104079929, None, None, None, 94.8737132189893, None, None, None, None, None, 94.8824983450028, None, None, None, 97.7659021999995, None, None, 100.127218566995, None, None, 91.5190501050053, None, 111.583022871]"
CC1C2CCCC1CCC2,"[88.6268611240307, None, None, None, None, None, None, None, None, None, None, 98.4530245550125, None, None, 95.3970557250235, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)C(=O)C1CC1,"[None, None, None, None, 97.9961980029888, None, None, None, 100.862031605994, None, None, None, 106.677157509008, 103.601108390999, None, None, None, None]"
CCC1(C)C(=O)CCC1=O,"[90.4930728900274, None, 73.7166197750082, None, None, None, None, None, None, None, 99.4846493510118, None, None, 97.2795827250146, None, 100.62169565903, None, None, None, None, None, None]"
CCOC1=C(C)C(=O)CC1,"[None, None, None, None, 111.242912993038, None, None, None, None, None, 101.761879512041, None, None, None, None, 88.988933817044, None, None, 93.2202270040263, None, None, None]"
COC1=C(C)C(=O)CCC1,"[58.4380306430239, 98.6739077230256, None, 99.6703920150066, None, None, None, None, None, None, 95.3041843930082, None, None, 88.4750039460218, None, None, 92.135263943019, None, 97.4897982400189, None, 84.0849509820123, None]"
O=CN1CCCCCC1,"[None, 97.4603053169864, None, None, None, None, None, None, None, 92.4534110060005, 89.7990479359962, None, 97.6473029990136, None, 96.8955472170211, None, None, None, None, None, None, None]"
CC[C@@H]1CCC(=O)NC1=O,"[89.4953335799069, None, None, None, None, None, None, None, None, None, 99.0058599840079, None, None, 97.0474043950301, None, None, 96.8729568930068, None, 92.5462823380157, None, 120.321713205016]"
CC(C)(C)N=C1CCCC1,"[72.8236744679798, None, None, 68.9243335419799, None, None, None, None, None, None, 99.4250359960197, None, None, None, None, None, None, None, None, 87.2588915040246, None, 96.8309137900416, None, None, None, None, None]"
CC(C)CN=C1CCCC1,"[88.7115748390309, None, 74.1608961469923, 74.9503024689611, None, None, None, None, None, None, None, None, None, 96.3044337390154, None, None, None, 84.0811859279861, None, 87.1628826270173, None, 96.8622892399981, None, None, None, None, None]"
CCN1C(=O)CCCC1=O,"[86.8786210499859, 105.949247068991, None, None, None, None, None, None, None, None, 101.633240167045, None, None, 97.8732062389783, None, 92.622210927038, None, 97.9867853680126, None, None, None]"
C=CCCCC(C#N)C#N,"[None, 99.6245838580152, 76.311369489949, None, 78.8339556700006, None, None, None, None, 109.128835172025, None, 106.872940317013, 83.9293287500128, None, 97.8493608970029, None, 101.272422491993, None, 84.0767933649972]"
NC(=O)C/C=C/CC(N)=O,"[101.889263839005, None, 71.8899410759831, None, None, None, None, None, None, 109.832900269995, None, 80.2584011000069, None, 103.495686879015, None, None, None, None, None]"
C=CCOCC(=O)OC,"[None, 98.5917040439834, 73.2058274490137, 80.2866390049713, 89.3039433350334, None, 99.7764410359172, None, 109.560561364005, None, 106.992794536032, 82.7276490150149, None, 86.2310317620158, None, 98.3620357500283, None, None]"
CC(C)(O)Cc1ccn[nH]1,"[86.8786210499859, None, 99.5662255210199, 76.2937992379934, 113.294867422994, None, None, None, None, None, None, None, None, None, None, None, 105.013003641037, 89.757004833031, None, 118.823221713019, 115.097700780008, 106.481374701039]"
CCC1=CCC(C)=C1,"[76.3044668910021, 104.824750940977, None, None, None, 106.976479301966, None, None, 100.548904615, None, None, None, None, 115.299758677997, 79.8674629929952, None, 82.5073933560002, None, None, 113.887863427995]"
CC[C@H](N)O,"[90.9975901260021, None, None, None, 99.6189362770117, None, None, 98.0947169160076, None, None, 100.308568668, None, 104.577512395013]"
C=CCC/C=C/C(C)=O,"[None, 99.9634387180158, 58.2811533930277, 100.273428163947, None, 96.6545837609874, 84.5122846110035, None, 109.890003588994, None, 105.98438757301, 84.6359038840124, None, 80.6970298910052, None, 105.036848983012, 110.512492516992, 94.9308165379878, None, None]"
C/C=C/C=N\N(CC)CC,"[102.60776164401, None, 102.627841931995, None, 54.5324146269685, None, 79.361690738988, None, None, 80.1912576369981, None, None, 106.524672822001, None, 94.9898023840173, 84.7030473470212, None, 100.872699259003, None, None, None, None, None, None, None]"
COCOC(C)C,"[84.1884899669649, 88.390290230986, 89.5461618089926, 85.3324388740016, 86.1394154480331, None, 95.7879938320352, None, None, 95.6574719600437, None, 93.7165866230215, None, None, None, None, None, None]"
C=C(/C=N/N(C)C)CC,"[None, 104.485896080976, None, 60.5596385720179, 68.3118847579923, None, None, 78.8383482330252, 110.680037419997, None, 100.257740439022, None, None, None, None, None, None, 86.9658448010154, None, None, None, None]"
CC(=O)[C@]1(C)C[C@@H]1C,"[81.2404526848817, None, None, None, None, None, None, None, 94.0485388839325, None, None, 94.6923631179121, None, None, 106.193975578909, None, None, 94.0278310869134, None, None]"
CC1(C)CCC(C#N)CC1,"[86.2956651889953, None, None, None, None, None, None, None, None, None, 99.1859550669812, None, None, None, None, None, None, None, None, None, 89.1903642060348, None, None, None, None]"
C[C@@H]1C(=O)C1(C)C,"[None, None, None, None, None, None, None, 96.5259444160269, None, None, None, None, None, None, None, None, None]"
CCCCO[C@H](CC)CO,"[88.7548729601356, 88.5390098640742, 85.3732269591127, 85.99195083312, None, None, 89.5888324210989, None, 96.4857838400926, 100.314216249129, None, None, 96.6445436171198, None, 98.2741844901074, None, 92.7885008121175, None, None, 98.1009920061166, None, 99.1037513881174, None, None, 92.3542645841081, None, 103.313081760119]"
OCc1cncnc1,"[83.1311373019949, 100.23828766, None, None, None, None, None, None, 103.021917584034, 81.6451959900369, None, 104.527311675014, 107.396910332046, None]"
CCc1cncnc1,"[79.2135986149696, 103.882232422967, None, None, None, None, None, None, 100.393282383001, None, None, 87.1446848660276, None, 104.813455779005, 107.415735602034, None]"
CCOCc1cncnc1,"[88.3777400510177, 86.5523163699893, 74.0868500850009, 100.313588739988, None, None, None, None, None, None, 101.534721254008, None, None, 94.2813447230224, None, 81.8453713609952, None, 104.596965174017, 107.374947516994, None]"
CCc1cnc[nH]c1=O,"[76.5874734500366, 107.37055495397, None, None, None, None, None, None, None, 100.779200418025, None, None, 84.2587709750015, None, 107.72195999401, 106.873567826012, 103.343202192008]"
CCCc1cnc[nH]c1=O,"[90.0695043150267, 75.0475663640009, 107.804163672981, None, None, None, None, None, None, None, None, None, None, 97.5958472610009, None, 85.1247333950267, None, 107.726352557035, 106.861017646008, 103.143654330012]"
C=CCC(C)(O)CC=C,"[None, None, 70.3061083600225, 85.1159482690132, 98.109149622989, None, None, None, None, None, None, None, None, 100.575887502003, None, None, 104.859263935997, None, None, None, None, None]"
CO[C@@H]1CCCNC1=O,"[86.8949362840161, None, None, None, None, None, None, None, None, 96.1864620469922, None, None, None, 98.0752641370032, None, 97.3398235890052, None, 89.4539179860115, None, 106.803286818011]"
O=C1NCCC[C@@H]1CO,"[None, None, None, None, None, None, None, 99.4714716619738, None, 108.170628928983, 89.959690239983, None, 97.9052091980045, None, 100.671896379011, None, None, 97.2249894420098, None, 105.413354382989]"
CC(=O)OCO,"[94.9276789929601, None, None, 95.0098826719666, 98.4618096809904, 97.2042816449907, None, None, 92.7646554699994, None, 102.294007144017]"
COC(=O)C[C@H](C)C(C)=O,"[95.7541083460137, 103.023800110994, None, 95.6731596850041, None, None, None, 86.5956144910227, None, 98.4404743750086, None, None, 93.8991917420242, None, None, 100.142906292026, None, None, 95.4045858330044, None, None]"
CCC[C@](C)(CC)OO,"[88.9042201019725, 87.8324347300033, None, None, None, 89.8310508949867, None, 44.4370498350243, 100.122198495007, None, None, 96.9043323430346, None, 96.5479072310071, None, 100.297901015027, None, None, None, None, 99.9088454350109, None, None, None]"
CC(O)(CO)CO,"[None, 100.655581145016, None, None, None, None, 102.573876158024, None, None, 105.946737032998, None, None, None, None, None, None]"
CCCC[C@H](C)OC(C)C,"[89.1608712829666, None, 88.582935493999, None, None, None, 86.0195612290146, 85.347499090035, None, 100.083920446033, None, None, 97.0292066340047, None, 97.2287544960003, None, 98.5967241160064, None, None, 100.505606494002, None, None, 92.5274570680275, None, None, None, None, None, None]"
CCO[C@H](C)C(C)(C)C,"[86.4180294440074, 84.9992315949868, None, None, None, 84.3434846900373, None, None, 101.283090145037, None, None, 92.8317989330082, None, None, 98.842080135029, None, None, 99.9948141680079, None, None, None, None, None, None, None, None]"
CCCC[C@H](C)OC,"[89.1646363370284, 87.3906683939772, 88.0225699570226, None, None, None, 84.5147946469971, 100.061957631017, None, None, 97.0474043950301, None, 97.3291559360321, None, 98.4511420280173, None, None, 100.191224485011, None, None, 94.4081015410234, None, None]"
Cc1ccnnc1C(=O)O,"[109.999190154896, None, None, None, None, None, 104.476483446, None, 115.109623451013, None, 91.1946279520397, None, None, 112.024789207026, 112.93342223905, 115.48048127004]"
CCCCNC[C@H](C)O,"[88.3350694390184, 87.7025403670102, 81.6659037870203, 82.898331463012, 86.1776934970434, None, None, None, 100.239542678032, None, None, 96.1205736020159, None, 97.4929357850467, None, 91.0302205940267, None, 93.0702523530482, 92.5061217620457, None, None, 101.073502139031, None, None, 105.093952302046]"
CC(=O)[C@@H]1CCCO1,"[85.3945622650231, None, None, None, None, None, None, None, 94.0949745500293, None, None, None, 96.589950334008, None, 97.1245880020136, None, 92.6372711430356, None]"
CC(C)(CO)CCC#N,"[86.628244958976, None, 83.0608562940297, 95.2960267759932, 87.1999056580308, 81.7161045070362, None, None, None, None, None, None, None, None, 92.7056696240056, None, 102.769031457031, 96.7913807229988, None, 90.3832588150193, None]"
CCCc1cncnc1,"[89.780222666008, 77.7703279149751, 104.412477527983, None, None, None, None, None, None, 100.316726285016, None, None, 97.5362339060087, None, 88.0696331320108, None, 104.879971733016, 107.385615170003, None]"
C[C@@H]1CC[C@](C)(OO)O1,"[None, None, None, None, None, None, 46.3854652800274, None, None, 101.279325091046, None, None, None, 97.3059381030194, None, 98.7510913300447, None, None, None, None, None]"
CC1(C)C(=O)N=NC1=O,"[78.2855128040299, None, None, None, None, None, None, None, None, 101.807687669032, None, None, None, None, None]"
N#CCc1cccc(O)c1,"[None, None, 94.6233371279794, None, None, None, None, 113.182543312028, None, None, 82.5494364590368, None, 112.551269258016, 111.227852777005, 112.226847105015, 90.018048577014, 112.398157062011]"
C/C(N)=N/OC(=O)N(C)C,"[104.347844100968, None, None, 55.8351233109611, 74.039786909977, None, None, 89.0761575680021, None, 93.5000960179974, None, None, None, None, 91.990936872991, None, None, None, None, None]"
NCCCOCCCCO,"[86.2956651889953, 82.4829205050264, 87.9955870699124, 86.473877745009, 88.1637594820229, 87.6906176960047, 92.1089085650142, 88.5597176610219, 98.3105800120155, 100.064467667046, None, 90.2320291460444, None, 98.6732802140272, None, 95.5407552860173, None, 94.0949745500293, None, 96.9764958780308, None, 96.3232590090392, None, 92.2908861750184, None, 105.742796608049]"
C[C@@H]1C[C@H](C(=O)O)C(=O)O1,"[None, None, None, None, None, 111.871677010984, None, None, None, None, 101.575509339012, None, None, None, 97.9384671749919, None, None, 112.607117558982]"
O=C1CC(=O)NC=N1,"[None, None, None, None, None, None, None, None, 88.6312536870197, None, 114.253701174998, None]"
C[C@H](O)[C@H](O)[C@H](O)[C@H](C)O,"[None, None, None, None, None, None, None, None, None, 99.2618836560035, None, None, None, 105.356878573025, None, 103.468076483014, None, 104.504721351036, None, 101.35839122499, None, None, 105.837550467024]"
CCC[C@H](O)CC(C)=O,"[91.4161386290511, 88.9619509300051, None, None, None, 87.0135354850377, 88.154346847011, None, 100.037484780043, None, None, 99.0987313160231, None, 98.6663776150446, None, None, 107.987396301018, 94.66600774005, None, 94.9659570420418, None, None]"
CC(=O)NC1CCCC1,"[88.21521522, None, 97.6742858860168, 94.4953252919816, None, None, None, None, None, 97.3216258280155, None, None, 106.499572462029, 90.1366477780356, None, None, None, None, None, None, None, None]"
COC(=O)C#CC(C)(C)O,"[93.7059189700128, 96.6934893189962, None, 122.222437965997, None, 119.166469135972, 69.6980521389882, None, 80.9888215759819, 98.2133161170114, None, None, None, None, None, None, None, None, 105.750954225028]"
C=C1CC(C(C)=O)C1,"[None, None, None, 84.4896942869892, 85.0870828550147, None, None, None, 109.554913783019, None, None, None, 89.5223164670171, 95.0638484460086, None, None, None, None]"
COCC(C)(C)C(=O)OC,"[84.5173046830265, 87.0442834260314, 75.4027364579959, 80.368215175015, None, 90.7095634950159, None, 100.018032001021, 93.5835547150364, None, None, None, 94.9722321320259, None, None, None, None, None, None, None, None, None, None]"
C=C(COCC)COCC,"[None, 95.3192446090059, 72.3141371600178, 85.7422022509658, 87.4860497620218, None, None, None, None, 110.564575764003, None, 80.9976067019954, None, 93.6657583940072, None, 101.284345162998, None, None, None, None, None, None, None, None, None]"
COC(=O)C(C)(C)CN,"[None, 99.5323400350341, None, 90.8720883260336, 79.8524027770332, None, 70.7265393900311, 88.0150398490416, 98.1493101990303, None, None, None, None, None, None, None, None, 92.013527197041, None, 98.1286024020112, None]"
O=C1CCCC2(CC2)C1,"[None, None, None, None, None, None, None, None, None, None, 89.5555744440402, None, 97.6611081970144, None, 96.6897242650414, None, None, None, None, None, 86.9658448010154, None]"
CCc1ccc(C#N)cc1,"[78.3143782180283, 101.827140447983, None, None, None, None, None, None, None, None, 100.341826645024, None, None, 86.0076385580091, None, 111.177024548026, 112.722579215012, None, None]"
NNC(=O)[C@H](N)CO,"[82.7006661280473, 82.4358573300382, None, None, None, None, 96.8704468570132, 86.1143150880251, None, 80.0613632740407, None, 100.875836804031, None, 93.4342075730211, None, 102.82174221304]"
CCC[C@H](O)[C@H](O)CO,"[89.2066794399936, 88.6005057460259, None, None, None, None, None, 97.1076452590207, 100.116550914022, None, None, 96.9074698880267, None, 98.1737830500398, None, None, 103.816343978026, None, 105.802409963041, 92.2162126040286, None, 103.107886317031]"
C=C(COC)C(=O)OC,"[None, 99.3704427130148, 73.3407418840298, 86.6822107330181, 104.625830588015, None, None, 94.8454753140249, 111.185809674039, None, 80.3086018200228, None, None, None, None, None, None, None]"
NC(=O)CCCC(=O)O,"[100.548904615, None, 87.0474209709521, None, 85.4510380749876, 94.9647020240093, None, 110.217563286987, 114.795868951021, None, 93.0043639080006, None, 94.9584269339895, None, 92.0988684210039, None, 111.712917233993]"
C1CCN2CCCN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 94.8184924270217, None, None, None, 87.5086400860004, None, 91.7606410700017, None, 97.4653253890094, None, None, None, None, None, 95.781091233017, None]"
C1CNCC2(C1)CC2,"[None, None, None, None, None, None, None, None, None, 98.3086974849846, None, 90.7647842870191, None, 94.4143766310076, 90.0061259060084, None, 96.5918328610032, None, None, None, None, None]"
c1cnc2cnnn2c1,"[None, None, None, None, None, None, None, None, None, None, 115.265245683013, 106.363403009016, 118.774903519998, 115.226967634002]"
CC(=O)C1=CCCCN1,"[88.8226439320001, None, 99.8322893370259, None, None, None, None, None, None, 94.7042857890247, None, None, 110.236388557047, 73.4806763910332, None, 98.4003137990386, None, 87.4057286100462, None, 86.973374909032]"
CCC(=O)CCC=O,"[85.1805816959927, 85.7346721429848, None, 86.1086675070037, 78.7749698239712, 86.0616043319798, None, 100.464818409034, None, None, 89.964710312006, None, 92.1892297170254, None, 90.9423693339988, None, 90.8865210329971]"
CNC(=O)NC(C)(C)C,"[None, None, None, 94.8059422470534, None, None, None, None, None, None, None, 100.093960590043, None, 101.367176351039, None, None, None, None, None, None, None, None]"
CCOC(C)(OO)OCC,"[None, None, 93.020679141995, 91.7895064840359, 76.3910631329618, 47.4189726029863, None, None, None, None, None, None, None, None, 102.789739254014, None, None, 85.9078646269756, None, None, None, None, None]"
C[C@H](C=O)CCCC=O,"[None, None, None, None, 89.5618495339887, 82.7533768839856, 85.0600999680115, None, 100.841951318009, None, None, None, 88.730400109019, 96.8804870010235, None, 96.5441421770166, None, 88.2334129810254, None, 89.4344652070249]"
CC[C@H](C=O)CCC=O,"[90.1366477779999, None, None, None, None, 82.7314140689697, 84.7733283549865, None, 100.019287019017, None, None, 97.7226040790019, None, None, 88.3833876320034, 98.4021963259982, None, 88.6469414120157, None, 89.1370259409911]"
C[C@H](C=O)C[C@H](C)C=O,"[None, None, None, None, None, None, None, None, 100.568357393987, None, None, None, 88.5616001880172, 98.7818392710028, None, None, None, None, None, None]"
CC[C@H](C=O)CC=O,"[88.6701592450284, None, None, None, None, 83.9299562590113, None, 100.14541632802, None, None, 96.2190925150169, None, None, 88.0181773940337, 89.1508311390276, None, 88.9412431330217]"
CC1(C)COC1(C)C,"[88.504496868983, None, None, None, None, 85.4403704220145, None, None, None, None, None, None, None, None, 94.468342405014, None, None, None, None, None, None, None]"
C=C/C=N\N(C)C,"[None, 101.43745735904, None, 55.9662726920223, None, None, 109.80089731104, None, 94.1326250900412, 92.2789635040485, 91.6759273550373, None, None, None, None, None]"
CO[C@H](C)OCC(C)=O,"[83.8841481019842, None, None, None, 78.2516273180084, 80.3380947429484, 86.3038228060103, None, None, None, None, None, 102.933438815008, None, None, 82.8299329820063, None, 94.9810172580038, None, None]"
CC(=O)CCCCCCO,"[86.8271653120088, None, 86.2109514739951, 85.5093964119829, 90.4867978000433, 88.9926988710345, 89.7149617300301, None, 97.1578459790009, 93.4329525550242, None, None, 90.1134299450228, None, 95.8306644440345, None, 94.5336033410276, None, 94.0893269690435, None, 96.087943134027, None, 91.9852892920409, None, None]"
OCC1C=CCC=C1,"[97.2331470589892, 63.149368215007, None, None, None, None, None, None, 104.768275131048, 93.4172648300282, None, 74.8750013890442, None, None, 75.3619483730275, None, None, None]"
C1CC12CC1(CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 106.532830439016, None, None, None, 94.9609369700188, None, None, None, None, None, None, None]"
C=CCc1ccc(C=O)o1,"[None, 83.3921810460136, 96.5686150279905, None, None, None, 106.57989361404, None, None, None, 109.691083236032, None, 106.603738956015, 73.5854703940183, None, 118.599201000013, 119.128818596032, 90.2935250280319]"
CN(C)CC#CC(C)(C)O,"[80.9348558020112, None, 67.6925333749866, 114.77202360901, None, 117.270764447014, 73.2058274489781, None, None, 91.854139911051, None, None, None, None, None, 78.0878474690296, None, None, None, None, None, None, None, 104.389259695006]"
CC[C@@H]1COC1=O,"[89.6459357399904, None, None, None, None, None, None, 100.242680223024, None, None, 97.8010427040178, None, None, 100.012384420035, None]"
O=C1C=CCC12OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 114.419363551044, 110.762241099039, 86.3966941380256, None, None, None, None, None]"
C1CC2(CCN1)CCN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.5354858679872, 100.462308373005, None, 93.1097854199841, None, 93.9776303670045]"
C=C(C)C(=C)OC,"[None, 99.2217230800336, 109.194723617001, None, None, 65.10970633098, 110.62858168202, None, 88.48190654504, None, None, 111.138746499016, None, 97.4985833660324, None, None]"
COC(OC)C(=O)N(C)C,"[None, 80.3493899050269, None, None, 79.1790856199853, None, 93.3846343620036, 92.0310974489966, None, None, None, None, 87.6730474440133, None, None, None, 92.396307687002, None, None, None, None, None]"
C=C(CCC)C(C)=O,"[None, None, 76.418046019965, 89.3936771219852, 92.5908354769745, None, None, 108.659458439997, None, 86.5203134109988, None, 97.0881924799985, None, None, None, None, 95.3989382520187, None, None]"
O=C1OCC=C1O,"[None, None, None, None, None, 121.551630844979, None, 78.1198504280201, None, 117.219308709002, 92.9573007330124]"
C=C=C(CO)CCC,"[None, None, None, 84.2939114790198, 79.947156636008, 77.2582805710195, 89.1859716430459, 89.4758808010274, None, 83.7492336670395, None, 102.994307188033, 87.8543975450192, None, 96.6552112700215, None, 100.205029683012, None, None]"
C/C=C(/C=O)CCCC,"[103.296766525982, None, 96.6696439770208, None, 102.853117662961, None, 88.0244524839822, 88.4957117429695, 83.053326186013, None, None, 106.648919604008, 89.9094895200027, 89.1426735220126, None, 97.705661336009, None, 96.2536055100011, None, 100.174909251017, None, None]"
CCC1=CCOC1,"[None, 106.237901208976, None, None, None, None, None, 100.857011534007, None, None, None, None, 115.434673113013, 79.3064699470204, None, None, None]"
CCCCCN(CC)N=O,"[89.2186021110349, 87.4189062990129, 88.6080358540069, 78.1687961299679, 68.601166407011, 68.4009910360171, 79.5788088530462, 44.9189767470203, None, 99.8580172060679, None, None, 96.3609095490512, None, 97.1409032360437, None, 96.483901313026, None, 86.2335417980451, None, 85.6386632660489, None, 99.9659487540451, None, None]"
CCCCN(CCC)N=O,"[89.4118748830106, None, 78.2415871739981, 68.636306910958, 68.8038518139987, 77.9843084839699, 88.3676999070073, 45.0877766679865, None, 100.073880302022, None, None, 97.1697686500422, None, 96.3816173459989, None, 86.3502584720358, None, 86.5284710280139, None, 96.744945057009, None, 100.345591698907, None, None]"
CCCN(CC)N=O,"[90.1259801249912, 78.078434833982, 68.7291782430089, 68.4367590489981, 79.650344879044, 44.9127016570005, None, 100.080155392042, None, None, 96.815853574044, None, 86.5360011360305, None, 85.6995316390379, None, None, None, None]"
CC(=O)Oc1ccco1,"[97.1892214290287, None, 58.9707857839986, 111.369669811003, None, None, None, None, None, 96.7386699670248, None, None, 119.187176933027, 118.202615312016, 118.775531029032]"
C[C@@H]1C=COC1=O,"[None, None, None, None, None, None, None, 101.54789894301, None, None, None, 117.110122142921, 115.473578671022]"
COc1ccco1,"[47.5036863179864, 107.705017250982, None, None, None, None, None, 96.5843027530222, None, None, 117.750181323017, 117.848072727019, 118.315566932016]"
CCOC(=O)CCC(C)C,"[90.0638567339697, 94.2273789489803, 100.604752916037, None, 92.5807953329999, 84.8887900109803, 85.8877843390263, 87.1308796680267, None, 101.409219454004, None, None, 96.075392954023, None, 91.2548688160302, None, 97.9309370670466, None, 95.175545048012, None, None, None, None, None, None]"
CC(=O)C(=O)C=C(C)C,"[None, None, 72.061878541977, None, None, None, None, None, 93.5829272060023, None, None, 105.533836111006, 83.9418789300168, None, None, None, None, None]"
C=CCCNC(C)=O,"[None, 100.971845681002, 69.7921784890003, 98.6331196379859, 99.0177826549778, 89.1470660849658, None, 110.262116426017, None, 105.675653145004, 85.8011880969953, None, 91.3835081609908, None, 107.92778294599, 98.1599778520034, None, None]"
CC(=O)OOC(=O)C(C)C,"[None, None, None, 43.7856954929567, None, None, None, 82.548808949967, None, 97.9403497019871, None, None, 88.6356462500086, None, None, None, None, None, None]"
C/C(N)=N/N(C)C,"[100.715194500008, 100.927292542008, None, 62.5143291070052, 64.415053867986, None, 92.7395551100271, None, None, 87.8537700360208, None, 94.2587543990081, None, None, None, None, None]"
CC/C(C)=N/NCCO,"[73.0445576359929, 92.6868443539818, 94.8749682370218, None, 61.7299428570237, None, 81.6458234990353, 97.9365846480323, 99.904452872022, None, None, 81.0377672780367, None, 84.1025212340393, None, None, 84.5831931280385, 90.7020333870349, None, 91.8547674200138, None, 104.67665881703]"
NCCCC[C@H](N)CO,"[None, 80.3449973420023, 86.861678306993, 88.3513846729772, None, None, None, 98.1530752529851, 99.9998342399952, None, 90.4867978000076, None, 93.3024306829971, None, 93.5164112520276, None, 92.6109157649952, None, None, 100.561454795004, None, 92.5757752610126, None, 104.109390680999]"
C1=C[C@@H]2C=C[C@H](C=C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 103.067725741026, 103.505727023025, None, 108.528309059007, 108.538976712016, None, 103.477489118025, 103.068353250024, 93.8665612739996, None, 93.8885240890155, None]"
C1=CC2=C(CC1)N=CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 109.463924978035, 109.672885475043, 76.0277354220231, None, 72.6159689890405, None, 101.030831527032, 74.4162923100252, None, 76.2718364230488, None]"
CCOC(=O)N(C)CCO,"[90.414006756013, 93.253484980978, 99.9508885379761, None, 97.898306599022, 91.7788388309914, None, None, 98.0181608179334, 101.662105581007, None, None, 96.3464768420163, None, 92.6309960530515, None, None, 93.2798403591255, None, 91.1450547410221, None, 105.563956543001]"
CCCC(CC)(CO)CO,"[87.9905669980321, 85.5357517899877, 85.2176047270062, 84.683594567999, 87.2996795890643, 84.2788512630221, None, None, None, 100.12721856703, None, None, 95.9649513700165, None, 95.8049365750281, None, 95.3060669200392, None, 98.9895447500134, None, None, None, None, None, None, None, None]"
CC[C@H](CO)COC(N)=O,"[91.9802692199823, None, None, 98.9920547859714, None, 96.4035801610148, 103.957533502991, 110.247683719018, None, 98.8119597029981, None, None, 100.62797074905, None, None, 98.3287777730052, None, 106.278689294051, 99.744438076998, None, 114.180282622005, None]"
C[C@H]1CCC[C@@H](C)/C1=N/O,"[None, None, None, None, None, None, None, None, 57.8814301600024, None, 98.6626125610184, None, None, None, 96.2347802400129, None, 95.2552386910248, None, 97.4916807670142, None, None, 98.4341992850244, None, None, 81.5328718789995]"
CCC/C(O)=C\N,"[90.0720143509847, None, None, 106.581776141, None, 99.270668782017, None, None, None, 97.64479296302, None, 81.7976806770086, None, None, 101.050911815017, 77.7515026450227, None]"
C=CC(=O)C(=C)C,"[None, 93.582927206038, None, None, None, None, 110.188697873024, None, 103.572242977036, 108.020654278041, None, 89.4495254230226, None, None]"
C=CCC(C)(CO)CO,"[None, 98.0363585790301, 73.3244266499997, 88.4335883520193, 84.5606028039528, None, None, None, 109.497182955022, None, 105.245181971021, 83.7567637750205, None, 100.255857912027, None, None, None, None, None, None, None, None]"
CCCCCC(CO)CO,"[89.2386823990198, 85.8024431149921, 86.8717184510033, 86.17455595198, 87.6071589990014, 86.0515641880052, None, None, None, 100.142906292062, None, None, 97.0524244670531, None, 95.5093798359895, None, 96.3188664460146, None, 95.850117223021, None, 95.7710510890423, None, None, None, None, None, None]"
CCC(CC)C(CO)CO,"[None, 82.1823436939648, None, None, 83.6802076769641, 82.6711732049791, None, None, None, None, None, None, None, None, 93.2001467160056, None, None, None, None, None, 93.1719088110056, None, None, None, None, None, None]"
CC(C)CC(C)(CO)CO,"[84.7607781749825, None, 81.8604315770285, 83.9180335880414, 85.0839453100226, 82.11018015904, None, None, None, None, None, None, 92.2783359950145, None, None, None, 93.9355872640393, None, 97.5192911630158, None, None, None, None, None, None, None, None]"
CC(C)(C)C(C)(CO)CO,"[80.7095800710449, None, None, 77.909007404053, 83.7442135950165, 81.9633430530184, None, None, None, 99.7118076090447, None, None, None, None, None, None, None, None, 99.0115075650293, None, None, None, None, None, None, None, None]"
CC1=C(C)OCCO1,"[105.532581092973, None, None, None, None, None, None, None, 86.040269025998, None, None, None, None, None, 94.8655556020099, None, None, None]"
C=C1C(=C)C(C)=C1C,"[None, None, None, None, 108.291738166034, None, None, None, 109.947734417026, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=N/NC(N)=O,"[87.6234742330315, None, None, None, None, 89.2844905559755, 105.77856462103, None, 95.1102841119984, None, None, 105.721461301996, 101.45942017402, None, None]"
CNC(=O)/C(N)=N/O,"[None, None, None, 104.079270249004, 116.27553517303, None, 68.5020199850117, None, None, None, 115.036832406912, None, None, 85.7409472330047]"
C[C@]1(O)NC(=O)NN[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.930679433043, None, None, 105.769779495052, 111.82524134503, 84.5756630200575, 82.330435818019, None, None]"
C[C@H](N)CNCCCN,"[None, None, None, 83.7335459419721, 82.4327197849748, 80.8055889479808, 80.9398758739985, 86.3402183279898, 100.515646638013, None, None, None, 98.9682094439959, None, 90.7773344669875, None, 92.2645307970136, 90.1736708090134, None, 97.7740598170146, None, 90.1617481380079, None, 98.0275734530166, None]"
Cc1nccnc1C=O,"[102.634744531049, None, None, None, None, None, None, None, None, 90.5288409030441, None, None, 106.538478020038, 107.819851398048, None]"
CCc1ncc(C)c(N)n1,"[81.3421091430531, 99.3735802580069, None, None, None, 106.527810367029, None, 109.434432055038, None, None, 100.819360994031, None, None, None, None, 105.324248105036, 90.0989972380593, None, None, 100.579652556065, None]"
C=C[C@H](C)C[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, None, 112.31344334701, 108.968820377037, None, 105.770407004015, None, 102.086929174041, None, None, 97.9096017610291, None, None, 102.256984113039, None, None]"
C/C=C/C1=CCCCC1,"[100.930430087, None, 114.300136840988, None, None, None, None, None, None, 82.3762439750103, None, None, 105.803037472004, 107.535589821017, 108.265382787994, 77.9880735379961, None, 97.4816406230038, None, 97.1703961590049, None, 86.8453630729985, None]"
CCCNc1cccnc1,"[None, None, 76.2799940399925, 102.615291751991, None, None, None, None, None, None, 99.0460205600135, None, None, 97.6378903640731, None, 90.2175964390452, None, 89.9785155100424, 110.97371163204, 111.567962655038, 106.91874847404, 104.460168212041]"
CC/C=N/c1cccnc1,"[77.1879995630186, 90.4121242289821, None, 91.9332060449584, None, None, None, None, None, None, 100.573377465903, None, None, 83.7109556179935, None, 96.3433392970242, 111.032697478034, 111.957645744017, 106.636369424004, 105.070734468962]"
N#C/C=C1\CCCCN1,"[None, None, None, None, None, None, None, None, None, 108.220202140036, 85.91853228002, None, 97.5130160730316, None, 97.9372121570307, None, 88.2597683590301, None, 87.7420734340174]"
CC(C)=C1OC1(C)C,"[99.8649198049792, None, None, None, None, 94.52419070598, None, None, 87.9886844710012, None, None, None, None, None, None, None, None, None, None, None]"
C=CCc1ccc(C#N)o1,"[None, 84.7400703779991, 97.4640703710482, None, None, None, None, None, None, None, 109.687318182042, None, 106.851605011032, 74.4733956290237, None, 119.115640907029, 119.224199964041]"
COc1coc(C(C)C)c1,"[59.3190532790468, 103.195110068025, None, None, None, 107.785338403028, 72.8820328050465, None, None, None, 96.0484100670198, None, None, None, 80.5012470830358, None, None, None, None, None, None, 117.980477126006]"
CC[C@]1(C)CC1(C)C,"[86.3477484359708, None, None, None, None, 93.0564471550118, None, None, 99.3133393940163, None, None, 95.2684163799915, None, 96.9965761660157, None, None, 107.228737920007, None, None, None, None, None, None, None]"
CCO[C@@H]1CCOC1=O,"[88.5201845940147, 87.3787457229717, None, None, None, None, None, None, None, 101.522798583002, None, None, 94.2487142549978, None, None, 98.747953785017, None, 96.0427624859983, None]"
CO[C@@H]1CCOC1=O,"[85.9517902570074, None, None, None, None, None, None, None, 96.263018145013, None, None, None, 98.715323317028, None, 96.0697453730016, None]"
CC(C)C(=O)OCCN,"[81.7989356950054, None, 90.753489125012, None, 100.556434723017, 94.7406813110042, 82.1214753210115, 88.1562293740419, None, None, None, 88.0846933480085, None, None, None, 96.618188239008, None, 90.410869211021, None, 99.7337704240249, None]"
CC(C)(C)C(=O)OCCN,"[79.1703004939719, None, None, 89.166518863988, None, 99.8768424760204, 94.3811186539846, 82.2965503319975, 88.3589147810295, 101.579274393003, None, None, None, None, None, None, None, None, 96.7342774040003, None, 90.5024855250036, None, 99.8661748230117, None]"
NC[C@@H]1CCC(=O)O1,"[89.7959103910041, None, None, None, None, None, None, None, 102.155955164009, None, 91.9062231579909, None, None, 97.4496376640133, None, 93.124218127019, None]"
NC[C@H](O)CCC(=O)O,"[91.6853399900135, None, None, None, 85.8758616679851, 94.6685177759723, None, 110.337417506006, 101.809570195992, None, 93.5289614319959, None, None, 107.142141678012, 96.5202968350055, None, 91.342092567024, None, 112.915851987023]"
CCC(CC)(OC)OC,"[89.2286422550095, 85.7578899759976, None, None, None, 83.8201421840388, None, None, 99.3855029290125, None, None, 96.0201721620197, None, None, None, None, None, None, 94.6879705550302, None, None, None, None, None]"
C=CC1=N[C@H](C)CO1,"[None, 118.789336226997, None, None, None, None, None, None, 110.634856772039, None, 111.230990322032, None, 101.594334609, None, None, 94.3328004610352, None]"
NC1(N)CCCCC1,"[84.4369835310152, None, None, None, None, None, None, None, 99.5436351970056, None, None, None, 98.053301322023, None, 96.8786044740282, None, 97.4534027180038, None, None, None, None, None]"
C=CC1=NCCCO1,"[None, 111.623810955968, None, None, None, None, None, None, 110.363145375012, None, 110.97747668603, 81.0013717560216, None, 100.223227444002, None, 94.4921877470252, None]"
CCOC(=O)NCCCN,"[89.8705839619939, 92.9529081700235, 97.8286531000195, None, 103.02756516502, None, None, None, 86.2843700270238, None, None, None, 95.9423610460378, None, 106.430546472025, 88.3444820740303, None, 96.0898256610222, None, 89.0397620460584, None, 96.7763205070368, None]"
COC(=N)/N=C(\N)OC,"[None, 99.5028471120372, None, None, None, 116.409194590014, 104.528566693011, 75.9467867610134, 98.2766945260297, None, None, 101.648927892041, None, None, 98.6055092420556, None, None]"
CC(=O)/C=C1/CCCCN1,"[None, None, 108.185061635982, None, None, None, None, None, None, None, 94.5323483229951, None, None, 117.135850011998, 86.4349721870003, None, 96.8102059930226, None, 97.3147232289972, None, 85.7930304800159, None, 98.1085221139906]"
C=CN1CCCC1=C,"[None, 89.1527136660229, None, None, None, None, None, None, 111.130588882036, None, 106.864782700034, 91.4067259940392, None, 96.8760944380346, None, None, None, 111.304408875025, None]"
C/C=C/CC(C)=O,"[101.728621535054, None, 94.0767767890396, 69.052345378049, 85.0243319550661, None, 86.7167237280736, None, None, 106.318849870093, 107.06244803507, 78.8835288810895, None, 94.6704003030746, None, None]"
NCCN1C(=O)CCC1=O,"[89.8680739260002, 79.2700744250053, 115.211279908971, None, None, None, None, None, None, None, 100.31484375802, None, 89.7557498149985, None, 96.925040140018, None, 93.8125954999932, None, None, None]"
COC(=O)C1=C(C)CCC1,"[92.6629990119707, None, None, 109.873060846037, None, 106.439959107001, None, None, None, None, 97.5927097160088, None, None, 85.109673179029, None, None, 80.2979341670141, None, 95.2859866320185, None, 85.73090708903, None]"
COC(=O)[C@@H]1C=CCCC1,"[91.9984669810077, 98.3526231150163, None, None, None, None, None, None, None, None, 98.1003644970469, None, None, None, 108.634358080025, 107.304039000031, 83.5942389440385, None, 96.4600559710149, None, 97.0969776060476, None]"
COC(=O)C1=CCCC1,"[93.4969584730053, None, None, 109.519145770003, None, None, None, None, None, 97.7320167140138, None, None, 113.060179057016, 79.701173107987, None, 95.1987628809891, None, 85.4246826970184, None]"
COC(=O)[C@@H]1CCC=C1C,"[None, 98.6908504660185, None, None, None, None, None, None, 105.789232273967, None, 98.1035020420033, None, None, None, 95.9028279790306, None, 83.9895696140034, None, 112.755209683001, 86.0547017330329, None, None]"
CN1C[C@@H]1CO,"[81.1513464070353, None, None, None, 95.8984354160417, None, 96.4933139480379, None, None, 106.49894495303, None, None, 91.0659886070434, None, 105.671260582015]"
COC[C@@H]1CN1C(C)(C)C,"[84.15648700801, 83.2302837239943, None, None, None, 78.0420393119669, 81.7412048669728, None, None, None, 95.2395509659931, None, None, 94.4344569190282, None, None, 102.905200910008, None, 99.5342225619937, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1CN1C,"[None, 100.443483103017, None, None, None, None, 79.2449740649973, None, 98.1838231940145, None, None, None, 104.787727910035, None, 95.3317947890099, None, None]"
CC[C@@H]1CNC(=O)O1,"[91.5196776140037, None, None, None, None, None, None, None, 100.481133643029, None, None, 98.6331196380216, None, None, 91.9708565850417, None, 105.757856824047]"
CC(C)(C)N1C[C@@H]1CO,"[82.0744121459877, None, None, 78.9362396369921, None, None, None, 96.1933646460105, None, 99.5881883360358, None, None, None, None, None, None, None, None, 103.746062970025, None, None, 90.8080824080168, None, 105.689458343005]"
CCc1nccnc1OC,"[78.4718829769874, 99.706787536986, None, None, None, None, None, 105.039986528004, 75.0343886749628, None, 100.624205694988, None, None, 85.152971299991, None, 108.487520974003, 107.626578626037, 97.6052598960128, None, None]"
COCC/C(COC)=N/N,"[84.7137149999943, 86.159495736018, 70.6537483460366, 95.6857098650081, 91.3013044819843, 71.2881599450043, 85.5545770600115, None, 66.8303360090232, 95.1975078630279, None, None, 93.5584543550284, None, 83.0056355020264, None, 81.5560897120122, None, 96.8384438980226, None, None, 92.3850125250305, None]"
CC(C)c1ncc[nH]c1=O,"[71.6678028899732, None, 98.7968994870004, None, None, None, None, None, None, None, None, None, None, 80.969368797031, None, None, None, 111.03018744204, 111.94635058201, 94.0905819870404]"
CCc1ncc[nH]c1=O,"[75.0839618859803, 100.397674945954, None, None, None, None, None, None, None, 100.402067509014, None, None, 81.1155783939829, None, 111.170749458006, 111.933800402006, 93.8634237290075]"
COCCC(=O)COC,"[84.7764658999785, 85.0826902919901, 78.8414857779816, 83.4430092749922, None, 79.2732119699617, 77.3800173169975, 85.5451644249639, 95.6518243790223, None, None, 93.720351677012, None, 89.3855195050058, None, 80.8589272129889, None, 96.1318687639874, None, None]"
CCCC1=C(O)C(=O)CC1,"[89.8680739260359, 70.0394170349825, 106.84595743001, None, 120.387601650028, None, None, None, None, None, 99.7205927350225, None, None, 97.510506037038, None, 79.6108118120368, None, 89.7902628100184, 91.4757519840433, None, 80.712717616037, None]"
COC(=O)[C@@H]1CO[C@@H](C)O1,"[None, 99.9778714249793, None, None, None, None, None, None, None, None, 98.5044802929183, None, None, None, 93.4963309641496, None, None, 103.404698074031, None, None]"
CCN(CC)C(C)(C)CO,"[79.9521767079953, 73.9205601999927, None, None, 74.8724913529792, 81.9664805979748, None, 81.4293328940112, 97.7941401049996, 99.3610300780386, None, None, 91.8371971680225, None, None, None, None, None, None, None, None, None, None, None, None, 91.3063245540073, None, 103.533337419027]"
Cc1c(C=O)cnn1C,"[111.848459178043, None, None, None, None, None, None, 96.220347532978, None, 89.4457603690321, None, None, None, 113.820092456023, 93.230894657035, None, None]"
CN1CC[C@H](C(=O)O)C1,"[83.2629141919832, None, None, None, None, None, 111.000694518972, None, None, 91.496459780991, None, None, 89.5072562509838, None, 96.5742626090119, None, None, 111.297506276007, 89.7890077919859, None]"
C=CC(=O)NC(=O)CN,"[None, 99.5750106470334, None, None, None, None, 83.1744354229926, 83.654479808029, 111.725467414032, None, 108.864026374016, 114.646521809005, 83.547803278013, None, 99.516024801004, None]"
CCCCCc1nn[nH]n1,"[88.9594408939758, 87.612179070953, None, 80.8783799919754, 113.258471900979, None, None, None, None, None, 100.165496616005, None, None, 96.798283322017, None, 97.3379410620099, None, 97.898306599022, None, 89.8128531339613, None, 110.494922265036]"
CCO[C@@H]1C[C@H](C)CCO1,"[88.2785936290183, 85.6970216029729, None, None, None, None, None, None, None, None, None, None, None, 94.3164852270051, None, None, 100.041249833998, None, None, 100.60161537101, None, None, 99.1978777380225, None, 94.5800390070174, None]"
C=C[C@@H]1CC[C@H](C=C)OC1,"[None, None, None, None, None, None, None, None, None, None, 110.467311868999, None, 107.42514823701, None, 97.4113596150029, None, 98.5666036840111, None, None, 107.135866587992, 110.926648457016, None, 97.7709222719869, None]"
NNC(=O)C/C(N)=N/O,"[82.9968503760486, 84.937108204001, None, None, None, 109.419999348039, None, 67.7207712800223, 86.6602479180379, None, 82.9121366610128, None, None, 96.8447189880424, None, 85.5533220420147]"
CN(C)CCCCC(=O)O,"[77.3392292319935, None, 78.9908329200326, 80.2966791489816, 87.9064807919947, 85.7905204440222, 95.0054901089776, None, 110.673134821014, 94.6992657170374, None, None, None, None, None, 91.6351392700332, None, 96.0866881159944, None, 93.3946745060496, None, 91.841589731047, None, 112.808547948009]"
CCOC(=O)NNC,"[90.1485704490411, None, 101.276187545983, None, 84.6402964469656, None, 68.2108558089977, 101.510248403034, None, None, 96.1337512910183, None, 78.7159839780131, 83.7693139550245, 95.6982600450121, None, None]"
C[C@]1(O)CCC1=O,"[None, None, None, None, None, None, None, 100.467328445028, None, None, None, 101.281207618006, None, 92.0474126830268, None]"
NC/C=C/C(=O)O,"[72.1503573110033, 95.6913574459938, None, 107.892642441972, None, None, 106.590561267013, None, 70.4598480649911, None, 109.787719622002, 112.233122194999, 112.59205734302]"
CNCC1CCCCC1,"[81.9225549680144, 82.9861827229685, 79.8298124530189, None, None, None, None, None, None, 91.3019319910184, None, None, 92.4465084070179, 90.3098402620263, None, 96.4255429760307, None, None, None, None, 97.5243112350031, None, None, None, None, None]"
O=C1N[C@@H]2CCCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 106.899295695018, None, 95.9053380150243, None, 93.9556675520243, None, 94.841082751036, None, 99.1382643830303, None, None, 100.63989342002, None]"
CCCc1ncc[nH]c1=O,"[89.5656145880148, 73.4172979820149, 100.704526847, None, None, None, None, None, None, None, 100.255857912027, None, None, 96.7744379800415, None, 81.9238099860469, None, 111.13937400805, 111.872932029017, 93.7987903020637]"
C(CCN1CC1)CN1CC1,"[88.7084372940031, 84.2512408669848, 79.346630523026, None, None, None, None, None, None, None, None, 97.0994876420056, None, None, None, 94.6371423260159, None, 104.701759177002, None, None, None, None, None, None, None, None, None]"
CC1COC(C)(C)OC1,"[90.502485525075, None, None, None, 84.8454918900896, None, None, None, None, None, None, None, 96.9313152301092, None, None, 99.6628619071326, None, None, None, None, None, None, None]"
CCCC1COCOC1,"[89.5787922770172, 92.78473575802, 92.2275077660001, None, None, None, None, None, None, 100.200637120023, None, None, 96.3715772020242, None, 97.9202694140378, None, 97.97988276903, None, None, 94.5662338090166, None, None, None]"
CC(C)C1COCOC1,"[86.1519656279657, None, 88.3789950689788, None, None, None, None, None, None, None, None, None, 94.1156823470127, None, None, None, None, None, None, 94.4614398059958, None, None, None]"
Cc1c[nH]c2cnccc12,"[110.251448773009, None, None, None, None, None, None, None, None, None, None, 89.3761068700296, None, None, 117.291472244033, 93.3915369610218, 104.700504159041, 107.085665868047, 112.384979373044]"
Cc1c[nH]c2cccnc12,"[111.266758335013, None, None, None, None, None, None, None, None, None, None, 89.4244250630146, None, None, 117.192953331033, 92.6586064490174, 110.947983763034, 112.396902044014, 106.220958466019]"
N#Cn1ccc(=O)cc1,"[None, None, None, None, None, None, None, None, None, 113.410329079023, 115.076992983024, None, None]"
CC(=O)Cn1nnnc1N,"[88.1374041040181, None, None, 75.9518068330364, None, None, None, None, 119.249927833011, None, 94.0341061770046, None, None, None, None, 94.4865401660037, None]"
C#CC#Cc1ccn(C)n1,"[None, None, None, None, None, None, None, 93.3457288039948, None, None, None, None, 118.253443540995, 93.5452766659903, None, None]"
CC1(C)C[C@H](CN)CCO1,"[83.9211711330334, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.4913026040229, None, None, 90.7239962020508, None, 97.9654500620308, None, 98.592959062016, None, 93.0771549520308, None]"
C=C(C)CC(=O)OC,"[None, 100.589692700004, 92.9058449949996, 81.177074276006, None, 100.400812490982, 92.799795973982, 110.52943526002, None, 89.2895106279985, None, None, 82.5833219450226, None, 98.1988834100121, None, None]"
CC1=CC=CC(C)(C)C1,"[None, None, None, None, None, 63.5346587409973, None, None, None, 80.7585257729927, None, None, 110.590931142008, 109.390506425006, 109.511615662022, None, None, None, None, None, None, None, None]"
CC(=O)Cn1nnc(N)n1,"[88.0489253349918, None, None, 78.3840317169952, None, None, None, 117.743906232997, None, None, 94.7896270130233, None, None, None, None, 98.5170304729936, None]"
CCCCC[C@H](C)CC=O,"[89.2280147460111, 87.4402416049947, 87.152842483007, 87.7326607990055, None, None, None, 83.8854031200167, None, None, None, None, 97.0342267060277, None, 97.0323441790324, None, 97.0392467780507, None, 97.1371381820176, None, None, 99.8297793010322, None, None, 88.0451602810369, None, 87.8393373290215]"
C1=COc2nccn2C1,"[None, None, None, None, None, None, None, None, None, None, 114.701742601009, 112.703126436025, 115.844436490013, 119.35534934503, 78.6306427540146, None]"
c1cnc2nonc2n1,"[None, None, None, None, None, None, None, None, None, None, 106.390385896055, None]"
O=C1C[C@@H]2CC=CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 92.1528341950103, None, None, 82.2607823190165, None, 108.151803659031, 108.162471312004, 82.2532522110355, None, None, 92.1434215600341, None]"
O=CN(C=O)C=O,"[None, None, None, None, None, None, 94.1972585170207, None, None]"
COc1[nH]c(=O)ncc1C,"[None, None, None, None, None, None, None, None, 102.83805744707, None, 96.12120111105, None, None, 86.9150165720367, 101.719208900042, 89.6973914780388, None, None]"
CO[C@@H]1NCCC(=O)N1,"[87.5375055000345, None, None, None, None, None, None, None, None, 96.4380931560347, None, None, None, 97.0292066340047, 94.4551647160116, None, 93.1957541530167, None, 108.730994466031]"
COc1ncc(C)c(=O)[nH]1,"[69.3930827649735, 108.793745366015, None, None, None, 109.65908027697, None, None, None, None, 98.9951923310348, None, None, 107.691839562015, 88.4511586040106, None, None, 104.859263935997]"
CC(C)(O)C1=CCCCC1,"[72.4183036540045, None, 85.1040255980076, 93.192616607989, None, None, None, None, None, None, None, None, None, None, None, None, 104.403064893007, 106.210918322008, 82.812362730015, None, 97.0536794850142, None, 97.7960226319948, None, 84.3748601399937, None]"
CC1(C)OC[C@]1(C)O,"[86.4318346420082, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.4812707480449, None, 100.091450554049, None, None, 101.547271434048]"
C[C@]1(C2CCCCC2)CO1,"[None, None, None, None, None, None, None, None, None, None, None, 98.4454944470316, None, None, 94.2462042190042, None, None, None, None, 98.1656254330248, None, None, None, None, None, 102.711300629034, None]"
NCc1nccnc1N,"[76.5372727300207, 91.742443309012, None, None, None, None, None, 108.127330807985, None, 98.7347760960146, None, 74.1370508050168, None, 108.621180391023, 107.269526005011, 95.9994643650006, None]"
C=C(C)CNC=O,"[None, 101.065972030979, 91.2046680960143, None, 101.074129648029, None, 110.395775843037, None, 89.1213382160308, None, None, 81.721752088022, None, 109.121932573007, 93.8075754280058]"
CC(C)CC[C@H](O)C(=O)O,"[87.546290626048, None, 87.9441313320066, 92.6222109270023, None, None, None, None, 113.705258309028, None, None, None, 95.1435420890215, None, None, None, 99.042255506023, None, 100.017404492022, None, None, 107.667994220039, None]"
CCC1COC(C)OC1,"[89.0077590870322, 89.0247018299537, None, None, None, 89.9496500960083, None, None, None, 99.4469988109999, None, None, 97.5010934019904, None, 98.0369860879928, None, None, 94.0215559970006, 102.967951809992, None, None, None, None]"
C[C@]1(O)CCC(=O)C1,"[None, None, None, None, None, None, None, None, 100.845088863001, None, None, 104.22861739102, 98.3275227550084, None, 90.789257137993, None, 93.9857879840196, None]"
CC/N=N/CCCN(C)C,"[78.6500955329655, 52.0964246889836, None, None, 76.3590601739713, 80.7164826700275, None, 78.6218576279654, None, 100.96243304599, None, None, 83.0388934790138, None, 83.6387920829973, None, 96.9520230270212, None, 90.0964872019943, None, 91.7349132009953, None, None, None, None, None]"
O=C1C=C/C(=N/O)C(=O)N1,"[None, None, None, None, None, 65.2044601900262, None, None, None, None, 114.908820571021, 111.995296284029, 75.223896393055, 116.976462726008]"
CCOc1nccc(=O)[nH]1,"[91.3320524229781, 74.5637569249739, 109.404311623007, None, None, None, None, None, None, None, 101.646417856011, None, None, 96.9551605720133, None, 107.328511851005, 116.336403546019, 108.092190304003]"
CC/N=N/[C@H](C)CC,"[78.6400553889908, 52.2790298079862, None, None, None, None, 90.7528616160136, 101.068482067008, None, None, 82.9930853220224, None, None, None, None, None, 97.4433625740292, None, None, None, None]"
C/C(O)=C/c1ccccc1,"[102.662354927015, 110.380088118005, None, 117.061176441009, None, None, None, None, None, None, 87.6887351690094, None, None, None, None, 111.340176888006, 110.803656693006, 111.438695801007, None, None]"
Cc1nc(CO)no1,"[114.789593861001, None, None, 107.278311130989, 86.2134615099888, None, None, None, 93.1819489549802, None, None, 81.6797089849854, None, 105.32801315899]"
O=C(CCCO)C1CC1,"[None, 84.6214711769775, 84.5053820119852, 86.874228486997, 96.1117884758954, 95.6530793969121, None, None, None, 88.8559019089875, None, 96.1393988720041, None, 90.1027622920141, None, None, 102.687455286987, None, None, None, None]"
CC[C@H](C)N1CCCCC1,"[88.9782661639996, None, None, None, None, None, None, None, None, None, 100.297273506029, None, None, 96.2617631270161, None, None, 100.11717842302, None, None, 89.4601930759956, None, 98.8703180400291, None, 97.5971022789977, None, None, None, None, None]"
O=C1NCCCCCCN1,"[None, None, None, None, None, None, None, None, None, None, 99.9439859390292, 95.6719046670429, None, 93.210186860016, None, 97.9830203140221, None, None, None, None, None, None, None, None]"
O=C1CCn2ccc(O)c21,"[None, None, None, None, None, None, None, 118.144884483983, None, None, None, 92.7910108480042, None, 90.6461850859975, None, 117.693078004018, 118.848949582025, 84.7714458280269]"
CCC[C@](C)(O)C(C)=O,"[89.5907149479871, 88.768678157958, None, None, None, None, 86.7920248079905, None, 100.090823045015, None, None, 96.0019744009943, None, 97.4289298669942, None, 100.586555155012, None, None, 105.705773577, 94.5486635569896, None, None]"
C[C@H](O)C(=O)C(=O)[C@H](C)O,"[None, None, None, None, 75.5558486540017, None, None, None, None, 100.328648956021, None, None, None, 108.46304812303, None, None, None, None, None]"
C[C@@H]1C(=O)C2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.4802567880229, None, None, None, 104.211674648027, None, None, None, None, 100.698879266014, None, None, None, None]"
CNCc1ccc[nH]1,"[83.2227536160133, 71.1130849340183, 103.138634258025, None, None, None, None, None, 92.1051435110237, None, None, None, 82.3329458540483, None, 117.512982921045, 117.427014188012, 117.765869048013, 93.9594326060148]"
CCNCc1ccc[nH]1,"[83.0156756459654, 83.3030747679888, 70.9543251569911, 103.154321982985, None, None, None, None, None, 100.425912851025, None, None, 90.8739708529932, None, None, 82.3185131470134, None, 117.516120466001, 117.438936859018, 117.781556773009, 93.847108495013]"
O=C1CC2=CCC[C@H]2O1,"[None, None, None, None, None, None, None, None, None, None, 83.0363834430201, None, 112.863768740012, 85.4152700620065, None, 98.6161768950287, None, None]"
CCCC#CC(C)=O,"[None, 76.8152592169966, 126.140604162021, None, 115.579000183005, 83.621221831006, None, 100.481133643029, None, None, 98.5308356709944, None, 86.2448369600166, None, 94.729386148997, None, None]"
C=CCNNCC=C,"[None, 88.9161427730138, 48.5804917619787, 63.106697602972, None, None, None, 109.647157606001, None, 103.755475605001, 74.2412172990035, None, 74.0799474860183, None, None, None, None, None, None]"
COC[C@H](O)CNCCO,"[85.9662229641136, 87.5669984231384, None, None, None, 85.9034720641294, 88.4040954290938, 81.2448452481203, 98.3532506241574, 95.7603834361406, None, None, 95.6631195411008, None, None, 105.696360942166, 91.0226904861171, None, 96.4832738040989, 91.5554456271274, None, 92.7339075291484, None, 105.909714002127]"
O=C1N=CN=C2N=CN=C12,"[None, None, None, None, None, None, None, None, None, None, None, 84.3918028830223, 113.536458388026]"
COC/C=C/CO,"[84.5537002050059, 70.7466196779804, 96.4813912769967, None, 97.6686383049954, 81.2624154999689, 95.4422363730164, None, None, 79.5317456780224, None, 108.280443004027, 108.155568713021, 80.3625675939223, None, 103.09031606504]"
C[C@@H]1CCCOC1,"[None, None, None, None, None, None, None, 100.672523888045, None, None, None, 97.6887185930161, None, 98.7586214380257, None, 94.600119295038, None, 94.6371423260159, None]"
OCCN1CC2(COC2)C1,"[97.2287544960003, 81.7129669620085, 84.4714965259995, None, None, None, None, None, None, None, None, 105.235141827011, 92.376227399017, None, 92.1258513080071, None, 92.7866182850153, None, 93.3212559529852, None, None, None, None, None]"
C/C=N/N=C/CC,"[100.206284700973, None, 56.1946859680164, None, 97.8826188739902, 75.7146084310289, 87.2532439230032, None, None, 102.957284157019, 101.421769634008, 82.6862334210124, None, None, None, None]"
C=CCN1CCC=C1CN,"[None, 87.2199859459801, 50.4611362349746, None, None, None, None, 97.4471276280196, 71.3007101250083, None, 107.959785905016, None, 105.801782454007, 72.6548745470136, None, 86.6759356430339, None, 78.6588806590146, None, 113.883470865006, 79.1081771030217, None, 97.0900750070294, None]"
CC(C)N1CCC[C@@H]1CN,"[79.7036831439806, None, 73.7134822300161, None, None, None, None, None, 85.6236030500156, None, None, None, None, 88.5044968690187, None, None, None, 87.8543975450192, None, 96.0521751210103, None, 93.9337047370084, None, None, 86.8648158520208, None, 98.5251880900087, None]"
CCCC(C)(C)C(C)=O,"[89.3083358979867, 86.9294492790003, 74.7231442109995, 76.4563240689041, None, 79.2782320419847, 83.0363834429844, None, 100.306058632042, None, None, 97.2356570950185, None, 96.1977572090351, None, None, None, None, None, None, None, 94.6164345290325, None, None]"
C=CCC(C)(C)C(C)=O,"[None, 98.1907257930327, 60.8840607249835, 76.2931717290306, None, 78.631270263013, 82.8274229460126, None, 109.460159924045, None, 104.52919420201, 83.8891681740429, None, None, None, None, None, None, None, 94.6333772720254, None, None]"
C[C@]1(OO)CCC(=O)N1,"[None, None, 46.4155857120227, None, None, None, None, None, None, 101.886753803047, None, None, None, 98.7253634610384, None, 94.6848330100382, None, 111.759980409017]"
C#CC[C@H](C)C(C)=O,"[None, 124.645877723978, None, None, None, 85.1146932509807, None, 131.646368127996, 88.020059921029, None, None, 100.587810173009, None, None, 94.5367408860197, None, None]"
N#CCC1OCCO1,"[None, None, 79.4721323230302, None, None, None, None, None, 94.8235124990091, None, 91.6652597019929, None, None, None, None]"
CC1(C)C[C@@H]1C=O,"[95.0023525640212, None, None, None, None, None, None, None, None, None, None, None, None, 108.050774710036, None, None, 87.1873554780268]"
C#CC(=C)OC,"[None, 133.877790131998, None, 89.396814667013, 66.7079717540112, 129.000790184041, None, None, 98.1298574200437, None, None]"
CC1=CC=C(C)CC1,"[None, None, None, None, None, None, None, None, 80.5043846280279, None, None, 110.150419824014, None, None, None, None, None, None, None, None]"
c1coc(OC[C@@H]2CO2)c1,"[None, None, None, 107.45338614201, 45.089031686019, None, None, None, None, None, None, 117.988634743021, 118.358237544015, 92.9673408770227, None, None, 103.825129104004, None, 117.962279365016]"
C=CCCC(=O)C(C)C,"[None, 99.4714716620094, 69.1985549749652, 83.2880145519912, None, 81.8359587259833, 79.0165607890033, None, 109.710536015019, None, 105.786722238009, 84.7124599819975, None, 89.8705839619939, None, 85.7064342379848, None, None, None, None, None, None]"
c1ncc2nncc-2o1,"[None, None, None, None, None, None, None, None, None, None, 111.530312115026, 109.613899629013, 118.308664333034]"
CNCC(C)(C)C,"[81.3973299350206, 83.5139177920272, 77.7452275550028, 87.4157687540209, None, None, 91.3395825310304, None, None, 91.9432461889687, 90.8218876060533, None, 99.9483785020538, None, None, None, None, None, None, None, None]"
CCN(C)CC(C)(C)C,"[80.1291342459766, 75.9141562929174, 75.8721131900236, 77.6598863310043, 75.9775347020071, 84.4740065619931, None, None, 99.447626320034, None, None, 89.3353187850255, None, 90.0487965180077, None, None, 93.4812707480093, None, 100.899054637008, None, None, None, None, None, None, None, None]"
CC1(C)C(=O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, 101.220339245017, None, None, None, None, None, 113.687688057001, None]"
CC[C@@H]1CCCN1C,"[88.9343405340392, None, None, None, None, None, 78.2058191610171, None, 99.7833436350424, None, None, 96.8014208670448, None, None, 95.6562169420469, None, 95.9429885550362, None, 89.5499268630188, None, None, None, None]"
CN1CC=CCN1C,"[61.2637036700238, None, None, None, None, None, None, None, 92.1565992489294, None, None, 77.7119695780155, None, 109.972207268036, None, None, None, None, None, None]"
CN1CCCCN1C,"[62.140333743022, None, None, None, None, None, None, None, 92.7941483930319, None, None, 92.7339075289343, None, 98.8527477880378, None, None, None, None, None, None, None, None]"
N#CCCN1CCCC1,"[None, None, None, 79.3786334820523, None, None, None, None, None, 91.6527095220245, None, 90.2376767270302, None, 90.0500515360402, None, 95.875217583029, None, None, None, None, None]"
CC(C)=C1CCOCC1,"[95.6304890730048, None, None, None, None, None, None, None, None, 85.3857771390096, None, None, None, None, None, 83.4674821260018, None, 95.1084015850032, None, None, None, None, None]"
C=C1COC(C)OC1,"[None, None, None, None, None, None, None, None, 110.161714986021, None, None, None, 96.1368888360104, 103.018780039006, None, None, None, None]"
C[C@H](N)[C@@H]1CCCN1,"[None, None, None, None, None, None, None, None, 100.207539719006, None, None, None, 100.03622976201, None, None, 95.7013975900041, None, 96.1155535299929, None, 89.8398360210002, None, 91.1776852090111]"
Cc1cc(C#N)[nH]c1C,"[109.332148087975, None, None, None, None, None, None, 111.410457896007, None, 90.2276365830199, None, None, 118.539587645021, 91.6834574630182, 85.9618304010177, None, None]"
Cc1ccc(C#N)[nH]1,"[111.687189364986, None, None, None, None, None, None, None, 87.6303768320141, None, None, 118.273523829015, 118.648774211031, None]"
C[C@@H]1Cc2cccn2C1,"[None, None, None, None, None, None, None, None, None, None, 100.686329086045, None, None, None, 86.4387372410264, None, 117.610874325012, 116.938184677034, 118.092801237044, 92.0662379530149, None]"
CN1NC12CCCCC2,"[69.8932074379592, None, None, None, None, None, None, None, None, None, 95.1567197779882, None, None, 82.7809872800229, None, None, None, None, 97.5920822070104, None, None, None, None, None]"
Cc1ccc(CNN)cc1,"[102.843705027985, None, None, None, 94.1596079769731, 56.1457402659972, 67.6649229790206, None, None, None, 89.6082852000141, None, None, 110.969946578014, 110.792989039997, 80.3493899050269, None, 78.5302413140184, 79.9603343250104, None, None, None]"
CCN1N[C@@H]1C,"[88.6444313760221, 72.2118531929907, None, None, None, None, 100.670013852015, None, None, 95.6148013480444, None, 83.96886181702, None, 98.6958705380415, None, None]"
N#C/C=N/N1CCOCC1,"[None, None, None, 67.6216248580229, None, None, None, None, None, None, 98.9487566650451, 90.7729419040342, None, 95.3349323340376, None, None, None, None, None]"
C=C(C(C)=O)C(C)=O,"[None, None, None, None, None, None, None, 108.992665719012, None, 94.9220314120457, None, None, None, None, None]"
CC(=O)C(C(C)=O)=C(C)C,"[78.421054747973, None, None, None, None, None, None, None, None, 93.4009495960337, None, None, None, None, None, 85.8633114880168, None, None, None, None, None]"
CO[C@@H]1OC1(C)C,"[None, None, None, None, 95.0261979059967, None, None, 96.7305123500098, None, None, None, None, None, None, None, None, None]"
O=C(O)C1C=C1,"[None, None, 98.0777741729969, None, None, None, None, 95.6060162219953, None, None]"
COC(C(C)=O)C(C)=O,"[82.4854305409844, 74.5129286960309, 64.7928142859954, None, None, None, None, None, 96.0841780800008, None, None, 77.2432203550218, None, None, None, None, None, None]"
C=C1C=C[C@H](C#N)O1,"[None, None, None, None, None, None, None, None, 113.925513968007, None, 116.689691113019, 117.175383079006, None]"
NC1=NCC2(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 99.3654226410275, None, None, None, None, None, None, None, None, None, None, None]"
CCCc1cc(C)on1,"[89.2229946739881, 79.4984877009637, 107.307804053986, None, None, 111.696601999963, None, None, None, 99.9251606690054, None, None, 96.7091770439923, None, 88.9224178629979, None, 119.184039387999, 89.8542687279994, None, None]"
CC1CCC(O)(CN)CC1,"[88.6676492089991, None, None, None, 101.341448481997, 80.7754685160212, 90.4259294270186, None, None, None, 100.478623606999, None, None, 96.6947443370287, None, None, None, None, 105.903438912, 92.7201023310049, None, 98.8477277160148, None, None, None, None, None]"
NCC#CCN,"[None, 116.041474315979, None, None, None, 100.130983621021, None, 79.7237634320013, None, None, None, None, None]"
CC1(C)CNC(=O)NC1=O,"[80.8683398480008, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.584157360009, 119.512854104025]"
C1=COC2=NCN=CC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 112.859376177023, 111.823986326998, 51.4086748250078, None, 102.901435856017]"
C=C[C@@H]1O[C@@H](C)C[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, None, 109.623939772988, None, 107.796006056002, None, None, 101.721091427001, None, None, 100.645541001006, None, None, 101.681558359994, None, None]"
CC(=O)/C=C1/NCCO1,"[84.5718979659956, None, 104.841066174971, None, None, None, None, None, None, 95.9392235010101, None, None, 113.539595933018, 83.9255636959867, None, None, None, None]"
CC1=CC(=O)NCCO1,"[101.830277992975, None, None, None, None, None, None, None, None, 90.700150860004, None, None, 110.896528025021, 108.490031009997, 89.6296205059959, None, 96.1381438540072, None]"
C[C@@H]1CC(=O)NCCO1,"[None, None, None, None, None, None, None, None, None, 105.295382691001, None, None, None, 96.4638210250054, None, 106.816464507013, 93.4913108920196, None, 96.2259951139994, None]"
CCC(C=O)(CC)CC,"[88.3074590430167, 73.4555760309896, 81.3816422100246, None, None, None, None, None, None, None, None, 96.1707743219962, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(C)(C)C=O,"[84.4532987650097, 85.3035734599675, 70.9216946890021, 76.111194118955, None, 81.4393730379858, None, 95.8319194619956, None, None, 92.7025320790136, None, None, None, None, None, None, None, 88.043277754006]"
O=C1N=C2CCCC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 89.5743997140283, None, 97.9748626970427, None, 97.8073177940377, None, 98.9820146420324, None, None, 107.559435163028]"
c1c[nH]c(C2OCCO2)n1,"[None, None, None, 102.891395712007, None, None, None, None, None, None, None, 115.62731837599, 118.718427709998, 96.3119638469964, 85.5715198030044, None, None, None, None]"
C[C@@H]1CCC[C@](O)(CN)C1,"[None, None, None, None, None, None, None, 90.4849152730123, None, None, 100.343709172019, None, None, None, 97.7069163540058, None, 97.9648225530324, None, 99.0962212800294, None, 106.04713847303, 92.8217587889979, None, 98.890398328014, None, 99.2380383140281, None]"
c1cnc2c(c1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 113.186935875017, 106.088554066996, 110.328004870994, 86.0076385580091, None, 98.9688369529944, None, 94.0002206910188, None]"
O=CC1=CCCCO1,"[None, 97.0524244669461, None, None, None, None, None, None, 90.2514819249953, 113.135480137004, 77.972385813, None, 98.7090482270082, None, 94.3077001009916, None]"
CC1(C(=O)O)COCOC1,"[83.3080948399762, 93.8835040168855, None, 111.00194953704, None, None, None, None, None, None, 101.30568046898, None, None, 113.042608805024, None, None, 94.980389749041, None, None, None]"
NC1=NC(N)=NC(=O)C1,"[111.743037666024, None, None, None, None, None, None, None, None, 108.402179750041, None, 113.754831520045, None, 88.4555511670352, None]"
NC1=NCCCCN1,"[98.7611314740194, None, None, None, None, None, None, None, 95.4817694400236, None, 85.4673533090177, None, 96.8804870010235, None, None, None, 90.5257033580164, None, 96.3508694050409]"
O=C(O)N1C(=O)CNC1=O,"[None, 108.276677950001, 107.601478265993, None, None, None, None, None, None, None, 111.170121949043, 82.8016950770419, None, 107.287723766001]"
CN(CCO)CC(=O)O,"[78.4223097661482, 79.6390497171082, 80.5269749521136, 94.7689192161112, 72.578945958134, 84.5612303131296, None, 107.685564472102, 91.337072495108, None, None, 89.4219150271279, None, 92.5255745411393, None, 104.479620991135, 87.9296986251144, None, None]"
C[C@@H]1NC(=O)NC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 101.376588986015, None, None, None, 109.003333372021, 120.250177179018, None, 100.610400497023, None, None]"
CC1=CC(C)(C)[C@H](O)C1,"[105.232631790982, None, None, 72.9742766280276, None, None, None, None, None, 87.107661835014, None, None, 112.467810561013, None, None, None, None, None, None, None, 102.983639535024, 86.3715937780176, None]"
CCOCCN(C)C,"[87.5092675949631, 85.2326649429682, 84.1979026019768, 76.7029351060305, 79.150847715021, 78.9318470740032, None, 101.353371153002, None, None, 93.7165866230215, None, 92.4772563480116, None, 89.1778140260308, None, 91.6671422290238, None, None, None, None, None]"
CCC(C=N)(CC)C(N)=O,"[None, 69.0705431390031, 83.6293794480211, None, None, None, 71.3622060070314, 100.887759475036, None, None, None, None, None, None, 97.3247633730432, 88.8866498500169, None, None, None, None, None, 113.768636718046, None]"
CCC[C@H](N)O,"[88.596113183037, 89.1445560490078, None, None, None, 100.07890037401, None, None, 96.6119131490238, None, 98.2766945260297, None, None, 100.295390979034, None, 104.480248500026]"
C=C(C)[C@@H]1CC=CCC1,"[None, 98.0062381469991, None, None, None, None, None, None, None, 109.438824618027, None, 88.1123037440101, None, None, None, 83.5691385840305, None, 107.695604616005, 108.104740484007, 83.6174567770155, None, 97.4082220700109, None]"
CC[C@@H]1C=C(C)C(=O)O1,"[91.5792909689959, None, None, None, 112.443337709968, None, None, None, None, None, None, None, 98.6927329930137, None, None, 114.451994018997, 89.4796458549822, None, None]"
COC[C@H](C)CN,"[83.3507654520111, 85.6028952529965, None, None, None, 86.9018388829986, 95.2376684389978, None, None, 93.8973092149933, None, None, 100.383869748024, None, None, 91.8597874920011, None, 98.9324414310149, None]"
CC[C@@H]1NC(=O)OC1=O,"[91.3195022430097, None, None, None, None, None, None, None, None, 100.02242456401, None, None, 97.5732569369866, None, None, 108.288600621006]"
C[C@]1(C=O)CCC=CO1,"[None, None, None, None, None, None, None, None, None, 100.961805536992, None, None, 89.1251032700212, 99.2963966509878, None, 84.597625835002, None, 111.70601463501, 109.782072041017]"
CCOC(=O)CCCCN,"[90.1027622919428, 93.7718074149891, 100.215069827023, None, 93.7736899419844, 85.2565102849793, 88.3846426500002, 81.4255678400207, 86.263034721042, 101.467577790999, None, None, 96.0509201030491, None, 89.8279133499946, None, 95.8658049480171, None, 96.5485347400055, None, 89.0039940329703, None, 98.862160423014, None]"
CC(=O)CCCCN,"[84.3315620189961, None, 84.0836959639798, 83.2252636520069, 88.21521522, 81.316381274011, 86.184596096026, 95.0933413690412, None, None, 87.3793732320057, None, 95.6618645230326, None, 96.5146492540197, None, 88.337579475012, None, 97.2701700900384, None]"
CCn1oc(C)cc1=O,"[83.9349763309629, 79.0692715449772, None, None, 111.187064692001, None, None, None, None, 101.458165156023, None, None, None, None, 91.6150589820126, None, None, 120.723946473964]"
COC(C)(C)C(C)C,"[82.8054601309968, 83.6651474609664, 83.4028486989866, None, 79.463347196981, 85.0431572249829, None, 93.6651308850088, None, None, None, None, None, None, None, None, 92.8851371980162, None, None, None, None, None, None]"
CCOC(OCC)[C@H](C)O,"[None, None, 88.3269118220033, None, None, None, None, None, None, None, None, None, None, None, 94.7300136580311, None, None, None, None, None, None, 101.045891743029, None, None, 104.794003000019]"
C1=C[C@@H]2C[C@@H]2N1,"[None, None, None, None, None, None, None, 113.849585379002, 115.58527527299, None, 108.139253478991, None, None, 80.122231646994]"
NCc1cc(=O)o[nH]1,"[79.3083524740157, 103.291118944961, None, None, None, None, None, None, 99.8128365580393, None, 78.0087813350152, None, 120.887726323014, 81.0616126200122]"
CC1=C(C)C1(C)C,"[99.328399610014, None, None, None, 87.8474949460366, None, None, 86.0013634680249, None, None, None, None, None, 95.9655788790149, None, None, None, None, None]"
C=C(C)C1=CC=CC1,"[None, None, 118.194457695001, None, None, None, None, None, 110.199365525997, None, 90.7723143950001, None, None, 113.619917084993, 113.971322124998, 114.579378345997, 78.4938457920033, None]"
C#CCC(C)=O,"[None, 117.99930239603, 72.2256583910272, 86.7543742680142, None, 131.91117692604, 83.2365588140498, None, 94.595099223015, None, None]"
C=C(C)C1=CCC=C1,"[None, 89.5430242640005, 114.084273744998, None, None, None, None, None, None, None, 87.969859201013, None, None, 112.026044224987, 75.0845893950144, None, 114.493409613, 110.785458932016]"
CC[C@H](O)[C@H](O)C(=O)O,"[89.8649363809725, None, None, None, None, None, None, 112.386234391005, 98.9882897320166, None, None, 96.5560648480222, None, None, 106.179542872016, None, 105.51187329599, None]"
CNCCC(C)=O,"[83.5227029179694, 82.7358066320299, 75.6449549320264, 83.5409006790304, None, None, 91.7989191190121, None, None, 93.7598847440192, 89.4683506930464, None, 90.6217122350237, None, 95.0456506850189, None, None]"
CN(C)C#CC(=O)N(C)C,"[69.7256625350612, None, 118.385220431054, None, 98.4160015240347, None, None, 90.8482429840224, None, 92.5054942530473, None, None, None, None, None, 91.5046173980417, None, None, None, None, None]"
CC(=O)/C=C(\N)N(C)C,"[None, None, 110.801774165939, None, 108.275422932004, 102.157210182006, 78.0037612629922, None, 94.8906559620179, None, None, 113.071474218987, None, None, 91.8183718979986, None, None, None, None, None]"
CN(C)c1ccn[nH]1,"[69.3767675310503, None, 102.101989390038, None, None, None, None, None, 90.1592381020142, None, None, None, None, None, 118.734115435029, 114.590673507932, 86.912506536043]"
COC(=O)CC(=O)N(C)C,"[93.4241674289751, 100.789868070927, None, 89.746964688985, 79.5260980969653, None, 94.7802143779757, 91.618196526969, None, 98.5113828919722, None, None, 96.1243386558637, None, 92.3850125249591, None, None, None, None, None]"
CCO/C(=C/C=O)N(C)C,"[88.3005564440342, 54.3429069090189, 92.2325278380231, None, 100.551414650994, None, 92.5475373559412, 66.3553116960098, None, 101.28183512704, None, None, 93.9311947010504, None, 106.450626760045, 84.8348242370452, 91.1990205150642, None, None, None, None, None]"
CN(C)C1=NNC(=O)C1,"[None, None, 102.996817224133, None, None, None, None, None, None, None, None, None, None, None, None, 88.5521875531123, 78.3796391541133, None]"
Cc1cc(N(C)C)n[nH]1,"[110.617286520012, None, None, 101.413612016993, 75.0808243409169, None, None, None, None, 89.1169456530062, None, None, 118.229598198912, None, None, None, None, None, None, 87.908990828024]"
CCN(C)C1CCC1,"[81.5623648019963, 79.0335035320319, 79.0510737839875, 81.6979067460108, None, None, None, None, 99.4733541890404, None, None, 90.6806980810174, None, 91.8177443890359, None, None, 91.1224644170435, None, None, 99.0347253979707, None, None, None]"
C1CC1CNCC1CC1,"[None, None, 89.8260308229994, None, None, None, None, None, None, None, None, None, None, None, 105.528816039018, 89.412502392009, None, 94.8285325710321, None, None, None, None, None, None, None]"
CCNC(=O)C1CC1,"[83.616201758983, None, 98.578526354981, None, 99.1432844550176, None, None, None, 100.99694604101, None, None, 91.4343363900052, None, 106.904315767006, 107.352984702014, None, None, None, None]"
O=C(NCC1CC1)C1CC1,"[None, 99.0585707400175, None, 91.02269048601, None, None, 98.7774467080139, None, None, None, None, 107.428285782038, 90.7566266700397, None, 105.158585729026, None, None, None, None, 107.395027805051, None, None, None, None]"
CC(C)NCC1CC1,"[81.5127915909788, None, 82.7075687269942, None, 89.2600177050016, None, None, None, None, None, None, 89.5210614490203, None, None, None, 94.3980613970131, 88.7354201810063, None, 105.420256982007, None, None, None, None]"
CCNCC1CC1,"[82.1227303390083, 83.471247180028, None, 89.9847906000266, None, None, None, 100.33931660903, None, None, 90.1234700890332, None, 93.9952006190315, 89.5524368989768, None, 105.555798926022, None, None, None, None]"
CCCC1(C(N)=O)CC1,"[None, 83.689620311976, 95.4183910310053, 93.9173895030139, 98.5546810130056, None, None, None, None, 100.412735162023, None, None, 97.4326949210204, None, 94.0090058170323, None, 110.275921624018, None, None, None, None, None]"
CCCC1(CN)CC1,"[88.7523629239992, 85.3958172829843, 95.518164962003, 88.7956610449969, 85.1686590250228, None, None, None, 100.051289978008, None, None, 96.6137956760191, None, 96.8604067130028, None, 90.1090373820339, None, 99.3064367950337, None, None, None, None, None]"
CCN(C#CC#N)CC,"[83.4411267480327, None, None, None, None, None, None, None, 100.196872065997, None, None, 91.6263541440197, None, None, None, None, None, None]"
CC(=O)O[C@H](C)CC=O,"[93.4624454780211, None, 101.675283270045, None, None, None, 83.5942389440385, None, 97.3398235890409, None, None, None, 101.292502780049, None, None, 89.6007550920331, None, 87.4640869470416]"
COc1cccnc1C,"[67.3135179390161, None, None, None, None, None, None, 100.99318098702, None, 96.8221286640281, None, None, 110.271529061029, 111.956390726056, 107.110138719057, 90.5162907230401, None, None]"
CC(C)CCC(=O)C(=O)O,"[87.5011099779837, None, 86.1124325610298, 81.2636705180371, None, None, 83.2365588140498, None, None, None, None, None, 95.2734364520145, None, None, None, 98.101619515008, None, 86.0565842600282, None, None]"
O=CC(=O)/C=C/[C@H](O)CO,"[None, 73.9199326909943, None, None, None, None, None, None, 97.8575185139823, None, 106.08541652204, 109.983502430043, None, 107.556297618036, 93.7818475589994, None, 110.915980804043]"
CCCOC(=O)C(=O)OC,"[90.5991219109737, None, 95.7497157829535, 99.7588707839616, None, 86.2197365999729, None, 98.6042542239518, 94.1200749100016, 100.339316608994, None, None, 97.8863839279807, None, 96.0132695630015, None, None, None, None]"
COC(=O)C(=O)OC(C)C,"[93.887269070876, 98.3852535828626, None, 85.7660475929056, None, 100.100863188883, 96.3345541708324, 88.692122059866, None, None, None, None, 97.0662296649112, None, None, None, None, None, None]"
COC(=O)N1CCCC1=O,"[91.0390057200045, 98.7780742170123, None, 104.00585169594, None, None, None, None, None, None, 98.5935865709073, None, None, None, None, 96.6332484550056, None, 93.0106389980204, None]"
CNCCCCCC(=O)O,"[82.7646720459927, 83.0696414200075, 80.2100829069862, 88.111676234976, 88.3225192590144, 85.6135629060053, 95.3424624419829, None, 112.070597363981, 91.3879007240154, None, None, 92.4967091269625, 91.0791662960101, None, 93.1963816620151, None, 92.8525067299203, None, 93.9857879840196, None, 92.4414883349949, None, 111.955763216986]"
COc1cnccc1C#N,"[71.2618045670352, 104.145158694016, None, None, None, None, None, None, None, None, 97.848105879006, None, None, 104.790237946028, 107.802908655055, 113.766126681981]"
CC(C)(O)[C@](C)(O)C#N,"[84.9289505869859, None, 97.4540302270022, None, None, None, None, None, None, None, None, None, None, None, 104.224852337029, 100.099608171029, None, None, 104.440715433019]"
C[C@@H]1C=CN(C)N1C,"[None, None, None, None, 52.2702446820441, None, 58.02763975699, None, 100.659973708041, None, None, None, 115.372549722027, 112.051772094029, 91.060341026022, None, None, 93.2321496750318, None, None]"
C=C(C)C(=C)CO,"[None, 91.2172182759826, 108.181296581992, None, None, 83.532115553017, 110.573360890016, None, 88.9657159839956, None, None, 111.289348659028, None, 79.8586778670174, None, 104.664736146024]"
C/C=C/[C@@H]1CCCCO1,"[101.02706647297, None, None, None, None, None, None, None, None, 86.9570596750019, None, None, 106.268649150005, 108.003711535012, None, 100.00799185701, None, 97.4220272680117, None, 98.8389425900013, None, 94.5223081790205, None]"
CC[C@H](O)OCC(C)C,"[91.3558977650248, None, None, None, 86.5987520359791, 85.0431572250186, 88.9318304980098, None, 99.5982284800104, None, None, 98.5684862110064, None, None, 103.983261372033, 94.7927645580153, None, 96.1783044300128, None, None, None, None, None, None]"
C#CC[C@H](O)C(=O)OC,"[None, 125.629811835991, None, None, None, None, 102.283967000007, None, 131.692176285023, 90.324900478024, None, None, 108.99956831803, 98.9556592640276, None, None]"
C/C=C(\C)CC(C)(C)C,"[99.9088454350109, None, 95.2828490869908, 95.6053887130325, None, 84.8003112419897, None, None, 83.9613317090034, None, None, 105.315462979022, 85.4353503500272, None, None, 87.713208020019, None, 99.4783742610277, None, None, None, None, None, None, None, None]"
C=CC(C=C)C=C,"[None, 73.7486227340344, None, None, None, None, 109.603859485038, None, 106.629466825057, 70.4880859700268, None, None, None, None, None, None]"
C1CC2CCOC2O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 100.409597617031, None, None, None, None, 96.8742119110393]"
C#CCN(CC#C)N=O,"[None, 113.030058624985, None, None, None, None, 46.9276330559784, None, None, 81.1450713170155, None, None, None, None]"
C#CCN(CC#C)C(C)=O,"[None, 115.423377951006, None, None, None, None, 94.721856041016, 87.2174759099864, None, 131.699078884041, 81.4142726780135, None, None, None, None, 97.9566649360173, None, None]"
CC1=NC(C)(C)C(C)=C1C,"[102.110147006982, None, None, 66.4632432440226, None, None, 108.27479542297, None, 107.076253233, None, 91.3678204360304, None, None, None, None, None, None, None, None, None, None, None, 87.1177019790243, None, None]"
CC1=NC(C)=C(C)C1(C)C,"[102.873197950982, None, None, 107.716939921951, None, 108.684558800005, None, None, None, None, 84.6045284339846, None, None, 86.7531192500174, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)=Cc1cc(C)[nH]n1,"[97.0881924799628, None, None, 119.527286811024, None, None, 111.016382243968, None, None, None, 83.5911013990107, None, None, None, None, None, 105.370056261991, 118.931153260996, 89.5311015929949, None, None, 97.2613849640249]"
CC[C@]1(C(=O)OC)CO1,"[87.9635841110645, None, None, None, 99.4695891350142, 94.084934406019, None, None, None, None, None, None, 97.6021223510207, None, 98.4392193570117, None, None, 101.83843560999, None]"
COC(=O)Cc1nn[nH]n1,"[94.7889995039535, 101.815217776978, None, 84.209197763984, 107.667994219968, None, None, None, None, None, 98.6186869309867, None, None, 91.2918918470081, None, 112.616530193959]"
NC(=O)Cn1cnnn1,"[105.821862741992, None, 82.3806365379636, None, None, None, None, None, None, 115.132213774992, None, 89.1947567689881, None, 120.328615803999]"
C=CCN(CC)CCO,"[None, 92.1358914520174, 64.0153306350322, 78.3721090459896, 82.0649995109757, 81.1400512450281, 80.2929140949911, 96.9162550140045, 109.63962749802, None, 105.924774218017, 81.6351558460266, None, 91.207178132008, None, 99.1470495090081, None, None, 91.8008016460073, None, 91.6571020850134, None, 104.837301121017]"
CCN1NC(=O)CC1(C)C,"[83.5490582960098, 59.5311513210106, None, None, None, None, None, 81.4651009069922, None, None, 99.7030224830669, None, None, 92.9723609490457, None, 73.5308771110491, 94.6980106990406, None, None, None, None, None, None, None]"
O=C1CC(C2CC2)=NN1,"[None, None, None, 113.764244154986, None, None, None, None, None, None, 78.0803173610129, None, 93.2233645490184, None, None, None, None, 96.8541316230187]"
O=C1CC(C2CCC2)=NN1,"[None, None, None, 105.38699900502, None, None, None, None, None, None, None, 77.984935993004, None, 81.9520478910112, None, None, 98.9173812150173, None, None, None, 99.6321139659962]"
O=C/C=C/c1ccncc1,"[None, 96.8842520549783, None, 115.375687266984, None, None, None, None, None, None, 89.7908903190168, 110.894017989027, 103.593578283018, 112.654180734006, 106.426153909, None, None]"
C=CCC[C@@H]1CCC(=O)O1,"[None, 99.836054391052, 76.4331062359983, None, None, None, None, None, None, None, 109.943341854037, None, 106.142519841038, 84.6829670590363, None, 99.1445394730501, None, None, 97.8010427040178, None, 94.1752957020405, None]"
C/C=C(C)/C=C/C(=O)O,"[102.675532615981, None, 100.051917486971, 115.469186107997, None, 107.913350239026, None, None, 79.9320964200103, None, None, 106.708532959001, 90.0400113919942, None, None, 109.330265561016, 112.393136990023, 112.627825356001]"
CCCC[C@H](O)[C@H](C)CC,"[89.1106705629863, 86.3458659089755, 87.2312811079873, None, None, None, None, None, 87.3341925839771, 99.6760395959923, None, None, 96.9652007159879, None, 95.9567937530014, None, 96.6746640490081, None, None, 102.595838973004, None, 98.6751627409867, None, None, 95.424038611991, None, 99.1081439509993, None, None]"
C#C[C@]1(C)CCC[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, None, 131.220917026035, 102.581406266041, None, None, 102.732008426017, None, 99.9747338800229, None, 100.142906292026, None, None, 107.188577344037]"
CCCCC[C@H](O)C(C)C,"[89.2186021109992, 88.0878308930005, 86.8842686310073, 87.5964913460283, None, None, None, 87.5193077390091, None, 100.051917487042, None, None, 96.6382685270286, None, 97.11015529505, None, 96.1651267410461, None, 96.8704468570488, None, None, 103.107258808033, 94.4444970630386, None, None, None, None, None, None]"
O=C(O)Cc1n[nH]oc1=O,"[None, 112.081265016955, None, 106.188327997994, None, None, None, None, None, None, 113.801894695033, 90.0927221479681, None, 81.080437890036]"
c1cnc2c(n1)CNCN2,"[None, None, None, None, None, None, None, None, None, None, None, 108.578509779023, 106.897413168023, 79.1815956560147, None, 96.6056380590397, 88.276711102023, None, 95.3104594830281]"
OCCONOCCO,"[None, 88.9368505699615, 60.5069278159726, 47.6260505730342, None, None, None, None, None, 92.0248223590125, None, 98.930558903984, None, 74.5781896319731, None, None, None, None, None]"
O=C1CCCCN1O,"[None, None, None, None, None, None, 74.1050478459906, None, 92.8907847790376, None, 97.8455958430124, None, 98.2729294720392, None, 90.0343638110084, None, 81.055337530028]"
CCCCCC#C[C@H](C)O,"[89.3064533710271, 87.8964406479844, 89.975377964979, None, 124.579361770003, None, None, None, None, 100.122198495007, None, None, 97.1007426600024, None, 97.5763944820143, None, 97.5939647340056, None, 88.0125298130123, None, None, 102.01037307602, None, None, 105.160468256021]"
N#C[C@@H]1C=CCC1,"[None, None, None, None, None, None, None, None, 114.11815923102, 112.587037271033, 84.5047545030225, None, 96.671526504016, None]"
C[C@@H]1CO[C@H](C(C)(C)C)O1,"[None, None, None, None, None, 88.5484224990148, None, None, None, None, 101.810197705026, None, None, None, 93.9299396830179, None, None, 100.563964831033, None, None, None, None, None, None, None, None]"
CCC(=O)CCO,"[84.5549552230028, 87.0706388040005, None, 87.2996795889929, 83.5848263089909, 97.7928850870028, 102.97485440901, None, None, 89.3045708440318, None, 93.9782578760386, None, 93.3764767450241, None, 106.93694623503]"
COC(C)=C(C)C,"[53.5415779160446, 94.7896270130233, 97.0154014360039, None, 99.3070643039965, None, 94.7318961850263, None, None, 86.1551031730291, None, None, 84.8969476280311, None, None, None, None, None]"
CCNC(=O)CN,"[83.0432860419314, 99.9847740239976, None, None, 83.1763179500235, 86.1751834610498, 101.05969694103, None, None, 90.9317016810258, None, None, 85.4573131649717, None, 98.5415033240388, None]"
CC(=O)OC1(C)CCCC1,"[None, None, 98.9456191200173, 91.3728405079821, 86.9206641529868, None, None, None, None, None, 97.2789552160162, None, None, 102.339815301009, None, None, None, None, None, None, None, None, None, None]"
CC(=O)OCC1CCCC1,"[94.5944717139809, None, 100.910977308013, 94.6591051410318, 84.9082427900382, None, None, None, None, None, 97.2902503780233, None, None, 96.516531781015, None, 93.7975352840312, None, None, None, None, None, None, None, None]"
Cc1nncn1N,"[113.111634794921, None, None, None, None, 68.4430341390179, None, 91.1186993630173, None, None, 116.892376520007, 87.0938566370132, None]"
Cc1ccc(C(N)N)cc1,"[102.792249290008, None, None, None, 94.33656551499, 72.1905178870089, None, None, None, None, 89.5449067909958, None, None, 110.850719868029, 110.722708032032, 76.8786376260149, None, None, None, None, None, None]"
O=C1CCC=CO1,"[None, None, None, None, None, None, None, 91.1475647770158, None, 82.97990763302, None, 112.846198488021, 111.464423670014]"
O=C1OCc2cncnc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.2870088800372, None, 105.575879214007, 108.435437727028]"
CC1(C)CC(=O)N(O)C1=O,"[80.3180144549634, None, None, None, None, None, 83.6701675329894, None, None, None, None, None, None, None, None, None, 94.4407320089767, None, 85.5777948929529]"
C/C=C/C=C/OCC,"[102.006608021994, None, 120.744026761984, None, 101.81835532197, 56.8830633409548, None, 81.2423352119839, None, None, 107.121433880992, 101.643907820018, None, 108.534584148992, None, None, 101.510248402998, None, None]"
OC1C[C@@H]2CCC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, None, 103.584165648041, None, 97.2864853240329, None, None, 96.0264472520395, None, 93.4392276450441, None, 96.0509201030134, None, None, 97.2739351440289, None, 93.6475606330175]"
CC1(C)COC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.547263146051]"
N#Cc1n[nH]c(C(=O)O)n1,"[None, None, None, None, None, 111.342686924036, None, None, None, None, 117.560673605032, 115.776038009043]"
CN(C)c1nc(N)nn1C,"[None, None, None, None, None, 113.734123723026, None, None, 64.8662328389884, None, 91.9256759370131, None, None, None, None, None, 93.4567978969997, None, 92.4722362759886, None, None]"
C=C=C[C@H](C)CO,"[None, None, None, None, None, 97.2369121130153, None, None, None, None, 101.430554760021, None, None, 93.4423651900362, None, 103.757985641031]"
CCC1=CCC(OC)=CC1,"[76.8579298289959, 99.1244591849938, None, None, None, 102.127089750011, 62.3185462990358, None, None, None, 99.5153972920055, None, None, None, None, 109.008353444008, 76.6991700520043, None, 96.973358333003, None, None, 115.460400982019, 74.9923455720333, None]"
CC=C1CCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 85.8030706240262, None, None, 106.06094367103, 83.7184857260101, None, 89.3384563300176, None, None, None, None, None]"
CC1(C)COC(=O)N1N=O,"[82.7019211460085, None, None, None, None, None, None, 44.1622008930048, None, None, None, None, None, None, None, None, None, None]"
C1CC[C@@H]2NCNC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.9792552600316, None, 97.2777001980194, None, 99.0924562260389, None, None, 94.8285325710321, 89.1018854370442, None, 95.7057901530287, 91.5165400690473, None, None, 97.0392467780507, None]"
C1=CCc2[nH]ccc2C1,"[None, None, None, None, None, None, None, None, None, None, 108.299268274015, 108.762369916023, 74.9415173430189, None, 91.3665654180336, 117.861250416022, 117.358615707007, 76.5379002390191, None]"
C1=CCc2ncccc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 108.87657655402, 108.540859239047, 77.0662628170406, None, 105.822490251026, 112.299010640047, 110.203758089022, 75.9166663290181, None]"
C[C@H](C#N)C=O,"[None, None, None, None, None, 102.227491190007, None, None, None, 90.6480676130285]"
O=CNCCCC(=O)O,"[None, 101.900559001012, None, 84.3039516230301, 87.7954116989898, 96.2197200240153, None, 112.902674298021, 94.0629715910387, 108.76738998801, 90.2502269070342, None, 98.1819406670192, None, 92.2582557070295, None, 111.757470373023]"
C=C[C@@H]1C=CCC1,"[None, None, None, None, None, None, None, 109.546128657006, None, 105.707028595032, None, 113.668235278014, 111.67401167602, 83.8226522200325, None, 95.3330498070067, None]"
C=C(C#N)CN(CC)CC,"[None, None, None, 88.5885830750204, 66.0992880240141, 77.3084812909998, 81.8183884740277, None, None, 112.268262699017, None, None, None, 91.1563499030293, None, 99.3346747000338, None, None, None, None, None, None, None]"
C=C(C#N)CN(C)C,"[None, None, None, 88.3011839530326, 68.1870104670223, 79.4300892199937, None, 112.272655262006, None, 78.7354367570354, None, 92.3793649440091, None, None, None, None, None]"
CCC(O)(C(=O)O)C(=O)O,"[95.3750929100432, 76.357177646976, 90.6850906439707, 74.5204588039762, None, None, None, None, None, 103.734140298984, None, None, 102.446491831025, None, 111.805788566008, None, None]"
COC(=O)/C=C(\N)C#N,"[94.7281311310002, None, None, None, None, 109.43945212699, None, None, None, None, None, None, 103.468703992012, None]"
C=CCCCCCC(C)C,"[None, 99.2581186020487, 74.3629540449815, 88.0903409289942, 86.7838671910111, 87.5337404460084, 85.616700451033, 87.2996795889929, None, 109.554913783019, None, 105.573996687047, 83.9789019610304, None, 97.4985833660324, None, 96.1199460930175, None, 96.5077466550371, None, 97.3222533370496, None, 94.9697220960323, None, None, None, None, None, None]"
O=C1CCC2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, None, None, 87.6561047010205, None, 96.1230836380096, None, 99.4714716620094, None, None, 103.12420155099, None, None]"
CCCCCCCC(O)O,"[89.2411924350492, 87.5318579190131, 87.8098444060247, 87.7445834699754, 86.8698359240081, 89.6748011540245, 88.7561279780254, 101.471970354024, None, 100.114040877992, None, None, 97.1195679300262, None, 97.338568571044, None, 96.9181375410354, None, 97.2795827250146, None, 96.3176114280178, None, 98.6350021650525, None, 94.8341801520178, None, None]"
CC(N)(C(=O)O)C(=O)O,"[66.3069935030248, 80.7886462049879, 68.9381387400163, None, None, None, None, None, 101.81835532197, None, None, 107.203637559928, None, None, None]"
C[C@H](OC(=O)CO)C(=O)O,"[None, None, 104.361021790042, None, 93.0746449160015, 92.2337828560556, None, None, 111.738645103035, 102.063083832065, None, None, None, 82.7025486550782, None, 109.861765684065, None]"
Cc1cc2cncnc2[nH]1,"[111.576120272017, None, None, None, None, None, None, None, None, None, None, 87.39631597507, None, None, 118.15053206504, 105.119052662054, 107.45589617804, None]"
C[C@H](O)[C@H](C)CCO,"[None, None, None, None, None, 86.9677273280106, 97.0003412200062, 101.386629130025, None, None, None, 104.236147499036, None, 99.7180826990289, None, None, 96.6690164680223, None, 91.1651350290428, None, 103.997066570033]"
O=C1CC2C=CC(C=C2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 89.5436517729989, None, 99.2242331159916, None, None, None, None, None, None, None]"
CC(=O)[C@H](O)CN(C)C,"[86.9595697109956, None, None, None, None, 80.3155044190054, 79.1270023730098, None, 94.1414102160191, None, None, None, 100.262760511009, 92.5807953329999, None, 93.004991416999, None, None, None, None, None]"
CC(C)C(C)(C)N=O,"[82.7558869199792, None, 50.859604450003, 55.0331668089883, None, 38.0728535570053, None, None, None, None, 90.7359188730207, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)N(C)[C@H](C)CC,"[88.831429057978, None, None, None, 74.7287917919853, None, None, None, 88.8220164230017, 100.390772347007, None, None, 96.6690164680223, None, None, 99.8718224039974, None, None, 88.1173238159974, None, None, None, 99.9295532319943, None, None, 96.6890967560073, None, 100.356259352023, None, None]"
CO[C@@H]1C=CCCCCC1,"[92.2990437920335, None, None, None, None, None, None, None, None, None, 94.7638991440169, None, None, None, 107.788475948021, 105.868298408017, 85.4460180030359, None, 97.0618371020293, None, 94.7375437660121, None, 95.0437681580237, None, 96.8252662090202, None]"
COCOCCC(C)=O,"[84.0698907660147, 90.1899860430079, 91.5937236759951, 86.0672519130369, 82.0731571279908, 85.0990055259846, 86.7286463990079, None, 97.2218518970177, None, None, 96.8535041140203, None, 94.7482114189852, None, 92.0944758579793, None, 95.776698670028, None, None]"
C#C[C@H](C)OC(C)(C)C,"[None, None, None, None, 86.1080399980409, 84.376742666989, None, None, 131.160676162009, None, 102.659217382023, None, None, 99.9132379980355, None, None, None, None, None, None, None, None]"
CC[C@@H]1CC[C@H](C)OC1=O,"[90.0494240270418, None, None, None, None, None, None, None, None, None, 99.7632633470218, None, None, 97.7025237910169, None, None, 95.1698974670263, None, 96.2567430550288, None, None, 101.936954523027, None, None]"
Cc1ccc(C#N)c(N)c1,"[None, None, None, None, None, None, None, 110.78796896801, None, None, None, None, None, 112.770897408033, 112.229984650007, 97.5901996800151, None, 112.359879013]"
O=C1CC[C@H](O)C1,"[None, None, None, None, None, None, None, 91.0986190749967, None, 98.2584967650043, None, None, 103.764260731015, 93.8709538369172, None]"
C=C=C=COCC,"[None, None, None, None, 54.6510138279544, None, 93.8452259680178, None, None, None, None, 101.667125652995, None, None]"
CCCCNC(=O)N(C)O,"[None, 88.6563540469563, 82.8638184679921, None, 98.588566499027, None, 75.8645830819713, 75.373243534999, 65.7886710690136, 100.033092217018, None, None, 97.1026251869977, None, 98.0940894069914, None, 92.3184965710201, None, 104.34533406501, 94.415004140006, None, None, 69.4213206700092]"
C1C[C@@H]2CC[C@@H]3C[C@]3(C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.7699248880295, None, 93.3971845420075, None, None, 94.2788346870288, None, 94.9929399290093, None, None, None, None, None, None, 96.6991369000176, None]"
CO[C@H](C)C#N,"[88.1976449680443, None, None, None, None, 96.9708482970807, None, None, None, 103.180677361061, None, None]"
Cc1ncn(CCO)c1C,"[110.166107549046, None, None, None, 78.4900807380128, None, 96.724864769024, None, 112.773407444026, None, 90.0964872020299, None, None, 116.65329559104, None, None, 95.948636136022, None, None, 86.3709662690192, None, None]"
CC(C)N1CCNC[C@@H]1C,"[80.834454362015, None, 75.5840865590017, None, None, None, None, None, None, None, None, None, None, 93.1060203659936, None, None, None, 90.279092320997, None, 91.9024581040004, None, 96.266155690005, 91.6903600620008, None, None, 99.7594982929956, None, None]"
C=C(C)/C(C)=C/C=C(C)C,"[None, 81.5667573650209, None, None, None, 111.654558897033, None, 98.3733309120354, None, 110.322984799006, None, 88.2660434490143, None, None, 81.6702963500092, None, None, 98.1053845690342, None, 80.2220055780275, None, None, None, None, None]"
NC1=NCCCN1,"[104.362904317037, None, None, None, None, None, None, 97.5456465410206, None, 85.575912366029, None, 98.9198912510109, None, 90.4711100750115, None, 94.3729610369695]"
Cc1ccoc1C=O,"[112.23061215897, None, None, None, None, 107.497939281005, None, None, 88.0721431680402, None, None, 118.598573491015, 117.36363577903, None]"
C=C(CO)C(C)C,"[None, 93.988925528976, 82.774712190003, 96.2423103479939, 75.5439259829604, None, 110.850092358995, None, 81.4462756370041, None, 102.779071601005, 83.3733557760254, None, None, None, None, None, None]"
NC1(O)CCCCC1,"[89.5624770430227, 97.0461493769976, None, None, None, None, None, None, 100.474858553009, None, 104.053542379998, None, None, None, None, 97.4948183120062, None, None, None, None, None]"
NC(N)=Cc1ccccc1,"[102.147797546994, None, None, 118.215793000983, None, None, None, None, None, None, 81.2599054640109, None, None, None, 107.682426927003, 111.063445419027, 110.515002553021, 111.411085405006, None, None]"
CN(CCO)N=O,"[70.5734271940253, 71.5925018100206, 78.5798145250002, 96.1099059490072, 45.1731178920207, None, 92.6341335980436, None, None, 90.4309494990059, None, 91.3113446260303, None, 104.777060257026]"
CO[C@@H]1CCC(=O)[C@H](C)O1,"[86.1168251239831, None, None, None, None, None, None, None, None, None, 95.8087016290186, None, None, None, 97.4791305870102, None, 89.110670563022, None, None, None, None, None]"
C=CC1(C)OCCO1,"[None, 95.3625427300393, 72.8017116529996, None, None, None, None, None, 109.72434121302, None, 108.223339685028, None, None, None, None, None, None, None]"
CC/C=N/N=C(C)C,"[74.9139069469816, None, None, 55.2791503369737, None, 96.151949052008, None, None, None, None, 81.9652255800136, None, None, 87.9780168179924, None, None, None, None, None]"
CC(=O)/C=C/N(C)CO,"[None, None, 99.0309603440159, None, None, None, 75.0758042690009, 89.0962378559871, 95.0174127800189, None, None, 108.91673712999, 107.475348956991, 89.5524368990124, None, None, 90.0983697289895, None, 107.443973506999]"
OC1=C[C@H](O)CC(O)=C1,"[114.029680461993, None, None, None, None, None, 115.634848484007, None, None, 80.9568186170271, 112.709401526009, None, 108.446105380001, 82.26956744503, None, 76.1319019160098, 114.733118051001]"
CC1=NC(C)(C)C[C@H](C)O1,"[100.499958912981, None, None, 75.8332076319791, None, None, None, None, None, None, 94.7996671569979, None, None, None, None, None, None, None, None, 99.3183594660036, None, None, None, None, None]"
CC1=NC(C)(C)CCO1,"[100.677543960032, None, None, 76.0208328230048, None, None, None, None, None, 94.8034322110241, None, None, None, None, None, None, None, None, 99.1821900130264, None, 93.7479620730137, None]"
CC1=NN(CC(C)C)CC1,"[105.45539748599, None, None, 71.9062563100132, None, 86.8234002580183, None, None, None, None, 81.7110844350132, None, None, 89.842973566028, None, 94.1451752700452, None, None, None, None, None, None, 85.5006112860408, None, 77.9717583040373, None]"
CC(C)N1N=CC[C@@H]1C,"[78.975772704035, None, 71.511553149011, None, None, None, None, None, None, None, None, None, 88.4687288560019, None, None, None, 108.161843803005, 76.4839344650127, None, None, 97.999963057015, None, None]"
CCCN1CCC(C)=N1,"[88.0878308928935, None, 71.6069345170199, None, None, None, 105.416491928017, None, None, None, None, None, 96.0402524500404, None, 89.6923714060158, None, 85.6361532300196, None, 78.0903575050232, None, 81.7568925920046, None, None]"
CC1=C(C)CC(C)=C(C)C1,"[99.5461452330349, None, None, None, None, None, None, None, None, None, 87.0242031380107, None, None, None, None, None, 74.6773360540082, None, None, None, None, None, None, None, None, None]"
CC(=O)OCCCC(=O)O,"[93.5904573139119, None, 103.92051047187, 93.7184691498028, 88.1656420089111, 85.7566349579294, 94.4520271708769, None, None, 96.2874909958798, None, None, 98.2898722148894, None, 98.2547317109068, None, 91.8629250369218, None, 111.177024547883]"
C=CON=O,"[None, 73.7548978240186, 17.5369940229895, None, 113.245294212012, None, None]"
CC(C)N=N,"[None, None, 51.8805615929935, None, None, None, None, 79.5286081329946, None, None, None, 62.6203781280049]"
C=C=CC(C)(C)C,"[None, None, None, None, None, None, None, None, None, 100.921017451988, None, None, None, None, None, None, None, None]"
CC1=NN(C)C(=O)[C@@H]1C=O,"[108.452380469985, None, None, 89.379244414986, None, None, None, None, None, None, 85.6794513509816, None, None, 92.9246702649878, None, None, None, 90.7114460220111]"
COC(=O)[C@H](N)CON,"[None, 100.347474226009, None, None, None, None, 56.9633844930017, 55.7711173930157, 98.271046945044, None, None, None, 100.616048078045, None, 95.9887967120276, None, 82.2231317790402, None]"
CON1C(C)(C)C1(C)C,"[62.183631863984, None, None, 93.4442477170314, None, None, None, None, None, 95.282221578028, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1NCCO1,"[91.5736433880458, None, None, None, None, None, None, None, None, None, None, 98.0313385070428, None, None, None, None, 91.6897325530381, 93.3319236060296, None, 92.8845096890178, None]"
CC1=C(C#N)CCC(=O)N1,"[107.59332064905, None, None, None, None, None, None, None, None, None, 88.215842729034, None, None, 83.5766686920471, None, 91.1193268720157, None, 98.5917040440191]"
CC(=O)N/C(C)=C/C#N,"[88.5283422110298, None, None, 111.490779048019, 104.175906635046, None, None, None, 96.8717018750457, None, None, None, 89.5110213050456, None, None, None]"
C[C@H](O)c1ccc[nH]c1=O,"[None, None, None, None, None, None, None, None, None, None, 100.857639043005, None, None, None, 103.380225222986, 110.396403351999, 114.802771550003, 111.913720113985, 95.9009454519997]"
O=C1COc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.2732036820364, None, 106.581148632037, 113.75671404704, 112.330386090039]"
CCC/C=C/CCC(C)=O,"[89.5787922770172, 73.9161676370038, 99.825386737972, None, 99.6521942540525, 69.3215467390114, 84.0196900460701, 85.6016402349997, None, 99.6835697040447, None, None, None, None, 84.0592231130416, None, 106.278689294051, 106.446861706055, 84.5110295930423, None, None, None, 95.0531807930356, None, None]"
C=C=C1C=CC=C1,"[None, None, None, None, None, None, None, None, None, 116.495790832009, 114.542355315019, None, None]"
CCC(=O)C1=CCCC1,"[84.6246087219339, None, None, 100.867051678017, None, None, None, None, None, 100.384497257023, None, None, 89.6886063520253, None, 111.431165693026, 78.7749698240426, None, 95.1975078630279, None, 85.8990795010335, None]"
CC[C@]1(C)CN=C(C)C=N1,"[89.4865484539648, None, None, None, None, None, 95.5363627229571, None, None, None, 99.2769438720012, None, None, 97.3479812059846, None, 100.177419287011, None, None, 75.9524343419992, None, 89.9220397000067, None, None, 98.3890186369958]"
CCC1=NN[C@](C)(CC)C1,"[72.7496284059884, 102.908338454964, None, None, None, None, None, 89.4231700449821, None, None, 100.028699654029, None, None, 80.9216781130088, None, 86.2498570320039, 100.365044478001, None, None, 97.67303086802, None, 99.3252620650219, None, None, None, None]"
CN(C)c1ccn[nH]c1=O,"[75.6989207059972, None, 102.792876799006, None, None, None, None, None, None, None, 89.8304233859883, None, None, None, None, None, 110.703882762043, 109.372936173015, 97.913994324018]"
N#C[C@@H]1C=NC(N)=NC1=O,"[None, None, None, None, None, 120.289710246026, None, None, None, None, None, 102.719458246013, 113.815072384036, None]"
N#CC(O)=C(C#N)C#N,"[None, None, 110.815579364011, None, None, None, None, None, 86.9099965000137]"
C=CCC#CC(C)(C)O,"[None, 87.9874294530043, 109.610134574987, None, 117.162832898966, 73.5446823090143, None, 83.9870595779741, 109.793994711986, None, 106.448116724016, 76.9878241919889, None, None, None, None, None, None, None, 105.436572216002]"
NC(=O)CCNCCO,"[101.98213517102, None, 86.8842686310073, None, 82.9817901599796, 83.4028486989866, 81.504006465001, 97.5167811269865, 112.342308761009, None, 93.2798403590185, None, 85.4704908540098, None, 91.7085578230262, 91.4989698170203, None, 92.4659611860044, None, 103.654446656007]"
NC(N)=NOCC(=O)O,"[110.322984799006, None, None, 60.9430465710129, 59.6761059000014, 91.121209399011, None, 112.715049106995, 92.490434037014, None, None, None, 85.4861785790059, None, None]"
CC(=O)CC(=O)NC(C)=O,"[86.9890626340281, None, 77.7791130410243, 79.8693455200261, None, 102.78283665496, 103.097218664022, 89.835443458047, None, 94.7130709150025, None, None, None, None, 114.380457992999, 97.2155768070335, None, None]"
C[C@@H]1OCC(C)(C)C(=O)O1,"[None, None, None, None, 78.8352106879975, None, None, None, None, None, 103.270411148013, None, None, None, 95.72336040502, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1CO[C@H](O)[C@@H]1C,"[85.1648939709966, None, None, None, None, None, None, None, None, None, 95.6888474100358, None, None, None, 90.9342117170194, None, None, 106.203388214027, None, 99.9609286820221, None, None]"
CCCn1cnnc1,"[90.9957075990068, 84.8153714579517, 91.7336581829985, None, None, None, None, None, 101.02518394601, None, None, 97.8430858069117, None, 93.8207531170082, None, 117.37555845, None]"
CNCc1ccc(N)cc1,"[83.3344502180166, 71.2354491890304, 94.5932166959841, None, None, None, 105.728363901014, None, None, None, 91.2762041220477, None, None, 93.7335293659788, 80.0312428420097, None, 110.651172006034, 111.737390085002, 92.3749723810202, None, None, None]"
OCCCn1cnnc1,"[97.708798881001, 89.2876281010033, 87.1490774289808, 92.4283106459925, None, None, None, None, None, None, 93.925547120029, None, 99.8166016119941, None, 94.9038336510203, None, 117.184795714017, None]"
CNC(=O)ON,"[98.7937619419727, None, None, 70.6468457470183, 62.2225374220285, None, None, None, 108.175021492008, 87.2588915040246, None]"
CC(C)OC(=O)NO,"[None, None, None, 101.154450800005, None, 82.5895970350067, 70.8909467479727, None, None, None, 97.2839752880035, None, None, None, 83.7812366259944, 77.3687221549904]"
CC1(OO)CCCC1,"[87.3643130160438, 69.8091212319932, 43.691569143016, None, None, None, None, None, 100.41775523401, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/[C@H](C)OC,"[101.500835768022, None, None, None, None, 85.7315345979571, 87.0574611149981, None, None, 106.209663304012, 108.136115933999, None, 101.601237208018, None, None, 95.043768157988, None, None]"
Cc1cc(C)cc(CO)c1,"[102.482259844006, None, None, None, None, None, 98.4185115600283, 84.095618635021, None, None, 89.6628784830189, None, None, 111.13309891803, None, None, None, 111.260483245029, 82.6862334210481, None, None, None]"
C=C(C)C(=O)C(=C)C,"[None, 96.0571951929976, 90.6945032790182, None, None, None, None, 109.510360644025, None, 89.0184267400409, None, None, None, None, None, None, None]"
CNC(=O)c1cc(C)on1,"[None, 104.075505194978, None, 106.89866818602, None, None, 113.547753550033, None, None, None, 91.8767302350297, None, None, None, None, 90.2163414210127, None, None]"
OC1(N2CCCCC2)CC1,"[99.5775206829914, None, None, None, None, None, None, None, None, None, None, None, 90.5288409030085, None, 98.7310110420241, None, 97.7150739710209, None, None, None, None, None, None, None, None, None]"
CCOC1=NC1,"[None, None, 97.3642964400148, None, None, None, 101.650810419036, None, None, None, None, 99.0610807760112, None]"
CCCC(N(C)C)N(C)C,"[87.3774907050105, 84.8084688590047, 76.3151345440108, 71.5943843369802, None, None, None, None, None, None, None, None, 95.1611123410128, None, 94.3353104970289, None, 89.7168442570254, None, None, None, None, None, None, None, None, None, None, None, None]"
C1COCOCOCO1,"[None, None, None, None, None, None, None, None, None, 96.4945689659991, None, None, None, 95.41650850401, None, 98.5095003650126, None, None, None]"
C1C[C@@H]2C[C@@H]2N1,"[None, None, None, None, None, None, None, 89.1006304190117, None, 96.1337512910005, None, None, 106.299397090999, None, None, 88.6500789570078]"
C1CC2(CCN1)NN2,"[None, None, None, None, None, None, None, None, None, 90.8783634160177, None, 98.1273473840144, None, None, None, None, None, 95.0795361710047, 85.5476744609933, None]"
CC(C)/C=C/O,"[74.0410419280095, None, 98.6224519850128, None, 110.20438559802, None, None, None, 81.7324197410307, None, None, None, 108.288600621006, 107.620303536017, 81.2442177390148]"
CCc1cncnc1N,"[78.479413084897, 103.689587159989, None, None, None, None, None, 109.158328095022, None, 98.7874868520242, None, None, 87.0624811870211, None, 105.579016759034, 106.49266986301, 100.325511411029, None]"
CCCc1cncnc1N,"[88.1323840319951, 76.9940992819018, 104.177789162005, None, None, None, None, None, 109.182800946031, None, 100.002344276025, None, None, 95.6599819960017, None, 87.9378562420582, None, 105.589684412043, 106.503965025053, 100.248955313044, None]"
C[C@@H]1NCC(=O)N1O,"[None, None, None, None, None, None, 71.8886860579862, None, 102.700005467027, None, None, None, 94.2945224120248, 83.973254380009, None, 77.6592588220059]"
OC[C@@H]1NCCC[C@@H]1O,"[97.9654500619951, None, None, None, None, None, None, None, None, 105.127210278998, 91.8761027259956, None, None, 96.0810405350087, 91.5435229560149, None, 98.2923822509901, None, 98.9970748579944, None, None, 103.239035697985]"
CC1=NCCN1CCC#N,"[104.923897362976, None, None, None, None, 75.8915659690458, None, None, None, None, 93.2503474360216, None, None, 84.0975011620163, None, 88.6243510880014, None, None, None, 91.7763287949978, None]"
CC1=NCCN1CCCN,"[104.624575570019, None, None, None, None, 75.3362205040568, None, 80.7616633180204, 86.2649172480372, None, 93.3764767450241, None, None, 83.552823350036, None, 87.7558786320182, None, 88.5848180210299, None, 97.0781523360238, None, 90.2069287860365, None, 98.2101785720193, None]"
OOC1=CCCCC1,"[16.7149572329961, 82.1980314190322, None, None, None, None, None, None, None, 110.486764648021, 82.4967257029915, None, 97.4577952809927, None, 97.5801595360048, None, 85.403347391001, None]"
Cn1ccc(=NN)cc1,"[51.470798215958, None, None, None, None, 65.3092541930113, None, None, None, 89.6308755239927, None, None, 106.252333916011, 114.366025286, 75.373243534999, None, None, None]"
Cn1nccc1C=O,"[None, None, None, None, None, 106.346460266023, None, None, 93.1160605100396, None, None, 116.422372279016, 119.102463218027, 90.6587352660372]"
Cn1ccc(C=O)n1,"[101.217829208988, None, None, None, 104.088055375018, None, None, None, 93.7667873430375, None, None, 118.200732785021, 120.558284098025, None]"
NC1CC2(C1)CC(N)C2,"[None, None, None, None, None, None, None, None, None, None, 97.3197433010202, None, 90.7290162740381, None, None, None, None, None, None, None, None, None, None, None]"
COCN(COC)C(N)=O,"[86.8340679109914, 85.1416761379839, 93.099117767011, None, None, None, 96.5736351000135, 105.076382050019, None, 97.5820420630357, None, None, 95.170524975989, None, None, None, None, None, None, 110.698235180879, None]"
CC(C)C1=CC=CC1,"[None, None, 103.319356849997, None, None, None, None, None, None, None, None, 77.0995207939923, None, None, None, 114.347200016012, 113.67764791299, 114.584398417984, 80.0506956209963, None]"
CCCC1=CC=CC1,"[89.5549469350061, 69.3133891219963, 105.663102965, None, None, None, None, None, 100.116550914022, None, None, 97.2871128330313, None, 79.5888489970209, None, 114.423756113997, 113.662587697028, 114.655306935019, 80.0525781480272, None]"
Cc1cc(O)c(C)nc1C,"[None, None, None, None, None, 98.664495087978, None, None, 99.9138655070339, None, 89.5147863590005, None, None, 111.089173288034, 84.1608795709989, 90.1253526160284, None, None, 89.9176471370178, None, None]"
Cc1ccnc(C)c1O,"[103.891645058014, None, None, None, None, 98.4473769739911, None, None, None, 91.1739201550206, None, None, 112.004708919005, 106.779441476, 90.651832667019, None, None, 84.2732036820007]"
CC#C[C@H](C)O,"[126.286813759008, None, None, None, None, None, None, None, None, 102.002842968039, None, None, None]"
C/C=C/C=C/COCCO,"[102.590191392018, None, 116.153798427017, None, 97.492935785011, 66.1683140140182, 87.7452109790095, 85.5313592270345, 97.7709222720225, 81.6721788770401, None, None, 106.946986379041, 108.273540405009, None, 108.907324495014, 75.3104926350148, None, 95.5871909520428, None, 94.0441463210149, None, 104.768902640011]"
NC1(C(=O)O)CC=CC1,"[75.160517984001, 84.1527219540195, None, 108.543996784003, None, None, None, None, None, 97.2023991179955, None, None, None, None, None, None, None, None]"
C=C(CNC)C(=O)O,"[None, 96.1550865970001, 71.1902685409661, 85.451665583986, 104.613907916974, None, None, 110.700745217016, None, 74.4363725980102, None, 94.8492403680154, 92.1195762179872, None, None, 112.972327796988]"
C=C(CN(C)C)C(=O)OC,"[None, 93.938097300033, 67.413919379048, 79.632774627017, None, 103.485019226006, None, None, 93.6400305250365, 112.32787605401, None, 79.2794870600172, None, 91.95516886001, None, None, None, None, None, 97.9654500620308, None, None]"
CC1=CC=CC=CC1,"[None, None, None, None, None, None, None, None, 82.026721462001, None, None, 106.738025881997, None, None, None, None, 74.7513821159996, None]"
CC(=O)C1=CC(=O)CC1,"[None, None, 97.0568170299707, None, None, None, None, None, None, 94.8210024630154, None, None, 114.595693579991, 90.3964365040217, None, 84.4376110400137, None]"
C[C@@H]1C=CC[C@H](C)C=CC1,"[None, None, None, None, None, None, None, None, None, None, 100.818733484997, None, None, None, 102.518027857022, 102.045513580003, 83.4906999590145, None, None, None, None, None, None, None, None, None]"
CC(=O)C1C=CC=CC=C1,"[82.2789800800062, None, 53.7097503280123, None, None, None, None, None, None, None, 92.2846110850343, None, None, 63.9607373520273, None, None, None, None, None, None]"
CC(=O)C1=CC=CCC=C1,"[None, None, None, None, None, None, None, None, None, None, 94.7557415270375, None, None, None, 106.228488574035, 107.79475103804, 70.1875091590366, None, 107.920880347043, None]"
CC(=O)C1=CCC=CC=C1,"[None, None, None, None, None, None, None, None, None, None, 95.0036075820181, None, None, 104.939585088008, 69.8549293890202, None, 108.288600621006, 106.738653391031, 106.685942635022, None]"
C=C(C)[C@]1(O)CCCC1=O,"[None, 98.6042542239874, None, None, None, None, None, None, None, None, 108.163726330001, None, 88.677061844011, None, None, 101.271167473996, 96.907469887991, None, 96.2950211040035, None, 88.8577844360184, None]"
O=C(O)C1=CC=CC=CC1,"[None, 109.917613985031, None, None, None, None, None, None, None, None, 112.652925716045, None, None, None, 106.739908409028, None, 71.7970697440392, None]"
C=C[C@]1(O)CCCC1=O,"[None, None, None, None, None, None, None, None, None, 108.609257720017, None, 106.360265464024, 102.575758685019, 98.5189129999889, None, 96.1099059490072, None, 89.2286422550095, None]"
CC(=O)C1=CC=CC=CC1,"[84.2939114790198, None, None, None, None, None, None, None, None, None, 95.7327730399963, None, None, None, 106.979616846994, None, None, None, 72.4339913790006, None]"
C=C[C@]1(O)CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 109.938321782014, None, 107.543747438032, 110.83628716103, 98.4078439070196, None, 96.7462000750415, None, 97.4352049570141, None, 90.8212600970192, None]"
C=CO[C@H](O)CCCCC,"[None, 100.072625284025, None, None, None, 89.6999015139611, 87.0957391640084, 87.6862251329801, 88.7931510089676, 113.744791375999, None, 106.994677063027, None, 104.843576211001, 98.7084207180098, None, 96.4443682460188, None, 97.4019469800267, None, 96.4876663670165, None, 100.109020806005, None, None]"
CN(C)Cc1cccnn1,"[79.4671122510429, None, 71.3916989300282, 93.1336307620309, None, None, None, None, None, None, 92.1296163619976, None, None, None, None, None, 82.9403745660485, None, 111.744292684021, 110.670624785056, 107.846834285052]"
COCc1cccnn1,"[84.0265926449813, 75.9411391800277, 97.1885939199946, None, None, None, None, None, None, 95.5646006280285, None, None, 82.4258171860279, None, 111.754960337029, 110.807421746996, 108.030694422015]"
CCOCc1cccnn1,"[87.8506324910287, 85.4824135249797, 76.247991081002, 97.2180868429915, None, None, None, None, None, None, 101.242302059997, None, None, 93.8389508780336, None, 82.3109830390324, None, 111.73174250391, 110.774163770009, 108.042617093021]"
N#CCc1cccnn1,"[None, None, 93.2829779039749, None, None, None, None, None, None, 85.0670025670297, None, 112.067459819025, 111.462541143019, 108.738524574012]"
CCCN1CCC[C@H](O)C1,"[88.950655767998, 80.7453480839903, 87.161000100022, None, None, None, None, None, None, None, 100.779827927023, None, None, 96.7976558130186, None, 91.4895571820441, None, 92.3530095660399, None, 98.0037281110412, None, 99.1018688610152, None, None, 105.467947666029, 92.9096100490258, None]"
CCCN1CCC[C@@H]1CO,"[88.9782661639996, 79.9553142529874, 79.4282066929984, None, None, None, None, None, 97.7062888450074, None, 100.147926364014, None, None, 96.7769480160352, None, 91.4130010840234, None, 90.0519340630354, None, 96.1324962730215, None, 95.7346555670272, None, None, 91.9206558650258, None, 106.274924240025]"
OOC1CC=CC1,"[44.4552475959783, 68.8597001150004, None, None, None, None, None, None, 94.2135737510152, None, None, None, None, None, None]"
CCOC(=O)[C@H](C)[C@H](C)O,"[90.4504022779925, None, 102.518027856987, None, None, None, None, None, None, 101.55417403303, None, None, 98.8803581840394, None, None, 102.199253285042, None, None, None, 100.653071109022, None, None, 106.168247710009]"
NCc1cc(=O)[nH][nH]1,"[78.7517519910298, 102.29275212602, None, None, None, None, None, None, 99.585050791008, None, 78.6099349569955, None, 119.706754384999, 80.2847564780117, 74.7457345350139]"
O=C1CC2(CN1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 97.3787291470497, None, 92.6479387960087, None, 108.316838526042, None, None, None, None]"
C[C@H](O)CCCCN(C)C,"[None, None, None, 88.5126544860337, 85.8658215239748, 79.5907315240518, 78.9889503930017, 75.9963599719953, None, 100.162359071049, None, None, None, 103.701509831031, 91.4086085210345, None, 89.8862716870256, None, 92.3730898540249, None, 89.0880802390434, None, 91.5447779740473, None, None, None, None, None]"
CN(C)CCCCCO,"[76.0609933990104, None, 79.5298631510271, 80.3337021800665, 86.2799774639992, 88.3714649610335, 85.4736283989662, 95.4133709590179, 91.440611480025, None, None, None, None, None, 89.0265843570203, None, 91.3621728550447, None, 90.9825299100401, None, 91.754993489016, None, 87.1365272490481, None, 103.212680320016]"
C[C@H](O)CCCN(C)C,"[None, None, None, 91.8804952890201, 82.6065397780353, 83.0545812040455, 80.34813488703, None, 101.231634407024, None, None, None, 108.252832608025, 96.7669078720249, None, 95.3060669200392, None, 92.1848371540365, None, 93.7441970190232, None, None, None, None, None]"
CC1=NN[C@H](C)C1,"[105.384488969026, None, None, None, None, None, None, 84.133269175033, None, None, 85.9455151670232, None, None, None, None, 81.0641226560415, None]"
OC/C=C/c1ccco1,"[75.2238963930194, 99.2361557870328, None, 125.361865493025, None, None, None, None, None, 104.665991164021, 73.4838139360253, None, 110.08766892403, 105.348093447047, 118.456756457016, 118.274778847048, 117.659820026995]"
Cc1occc1CC=O,"[112.87067133903, None, None, None, None, 101.38662912999, 72.9968669520419, None, None, 86.2755849010103, None, None, 117.935296478013, 118.286701518018, None, None, 88.6205860340109]"
Cc1occc1[C@H](C)C=O,"[112.467810561013, None, None, None, None, None, None, None, None, None, 86.3038228060103, None, None, 117.802892078991, 118.195712712998, None, 100.156083980993, None, None, 88.7686781579937]"
Cc1occc1CCO,"[113.166228078033, None, None, None, None, 110.638621825994, 77.5670149990247, 97.5575692119905, None, 86.2373068519999, None, None, 117.645387320032, 118.067700877, 90.2659146320302, None, 94.1702756300175, None, 105.599724556018]"
C[C@H](C#N)NC=O,"[None, None, None, None, 99.5084946929873, None, 102.818604668012, None, None, None, 110.850092358995, 95.2464535650113]"
C[C@H](NC=O)C(N)=O,"[None, None, 99.9402208850031, None, None, 104.916994764029, None, 101.24732213202, None, None, None, 110.279686678044, 96.9896735670332, 116.23725712402, None]"
CCC[C@H](NC=O)C(N)=O,"[88.679571879969, 88.4147630819598, None, None, 99.0761409919731, None, None, 104.187829306015, None, 99.4149958520093, None, None, 96.2780783610106, None, 97.8801088379966, None, None, 109.632097390003, 95.2728089430161, 115.498051521996, None]"
CCC1=C(O)C(=O)CO1,"[72.3574352809799, 110.015505388998, None, 116.989640415011, None, None, None, None, None, 101.127467913037, None, None, None, None, 82.3844015920254, 84.3779976850215, None]"
Cc1cc(N)c(O)cn1,"[99.749458149021, None, None, None, None, 111.955135707988, None, None, None, 90.9185239920234, None, None, None, None, None, 76.093623867035, None]"
O=C1CC=CN1,"[None, None, None, None, None, None, 74.168426255009, None, 116.508341012013, 115.231360196956, 93.7674148520002]"
CC1=CCNC1=O,"[111.538469732005, None, None, None, None, None, None, 88.8866498499456, None, None, None, 74.9477924330031, None, 108.120428209003]"
NNCc1ccccc1O,"[69.105056134023, 61.6860172269919, 99.919513087984, None, None, None, None, None, 118.043855534989, None, 78.6143275200201, None, 82.738944177022, 84.7469729770173, None, 110.641759371022, 111.082898198014, 110.857622467012, 112.182921475019, 91.8553949290122]"
CCCC[C@@H]1O[C@@H]1CC,"[89.014661685979, 87.1578625549586, 85.0782977289656, None, None, None, None, 86.4870554340114, None, 100.053800014002, None, None, 96.8685643299822, None, 96.6602313420089, None, 95.0117651989975, None, None, None, 94.7300136579954, None, 100.166124125003, None, None]"
Cc1nc(N)nc(NN)n1,"[101.099857517036, None, None, 114.563063112038, None, None, None, 78.6036598670114, None, None, None, None, None, 110.789851495005, None, 81.7882680420324, 81.701671800037, None]"
O=Cc1ncccn1,"[None, 90.7384289090143, None, None, None, None, None, None, None, 106.204015723026, 113.924886459008, None]"
O=c1[nH]cnc2ocnc12,"[None, None, None, None, None, None, None, None, None, None, None, 104.110645699032, 108.683303782008, 117.593931582019]"
COc1nccc(=O)n1C,"[72.5594931790048, None, None, None, None, None, None, None, 94.6402798710436, None, 99.0416279970603, None, None, 107.261995897066, 116.141248247048, 94.9465042630552, None, None]"
C[C@H](O)C(=O)c1ccc[nH]1,"[None, None, None, None, 112.352348905019, None, None, None, None, None, 101.105505098022, None, None, None, 105.713303685016, 116.943832258019, 118.146767011014, 117.924628825004, 100.980003298017]"
CC(=O)C(=O)c1ccc[nH]1,"[None, None, 76.0603658900833, None, None, None, None, None, None, None, 93.3827518351153, None, None, 118.4944069971, 118.091546219082, 117.626562050115, 104.564334706064]"
OCc1ccc[nH]1,"[82.3555361779913, 107.406950476021, None, None, None, None, None, None, 83.3262926010372, None, 117.560673605032, 117.64538731996, 117.842425146034, 91.9093607030186]"
N#CC1=C(N)OCC1,"[None, None, None, 119.276283211016, None, None, None, None, 88.2691809940064, None, None, None, None, None]"
N#C[C@@H]1CCOC1=O,"[None, None, None, None, None, None, None, None, None, 98.9330689400133, None, 96.3383192250369, None]"
O=NN1C2CCC1CC2,"[None, 42.2746538209907, None, None, None, None, None, None, None, None, 107.708782305008, None, None, None, None, None, None, None, None, None]"
C[C@@H](O)[C@@H](O)CCC=O,"[None, None, None, None, None, 82.9585723270382, 84.9396182400303, None, 100.202519647054, None, None, None, 107.217442758035, None, 106.559813326055, 95.1811926290691, None, 87.8694577610525, None, 88.8866498500526]"
c1coc(-c2ccoc2)c1,"[None, None, None, 132.363610915004, None, None, None, None, None, None, None, 118.392750539035, None, 118.685797242009, 118.142374448025, 118.884717595042, 118.353844981026]"
CCOc1cncnc1,"[89.6553483750023, 72.3963408389886, 103.341947173975, None, None, None, None, None, None, 101.73803417003, None, None, 95.1297368910206, None, 106.261119042024, 108.377079390033, None]"
CCO[C@@H]1C=C(C)CCC1,"[86.8070850240238, 84.6867321128841, None, None, None, 100.912859835009, None, None, None, None, 101.184571232, None, None, 93.2516024540184, None, None, 107.674269310023, 88.3833876320034, None, None, 85.1630114440014, None, 96.920020067995, None, 98.240926513013, None]"
CCO[C@@H]1CCCC=C1C,"[86.7763370829945, 84.9308331139812, None, None, None, None, None, None, 100.138513729002, None, 101.237909497044, None, None, 93.2271296030445, None, None, 97.8506159150353, None, 97.8901489820425, None, 82.9880652500351, None, 107.928410455024, 88.616193471022, None, None]"
Cc1cc(N)c(N)cc1N,"[104.143903675984, None, None, 105.434062180008, None, 106.727985738023, None, None, 104.869931589041, None, 87.8474949460366, None, None, 111.055287802012, 80.144821971044, None, 82.9184117510326, None, 112.184804002014, 85.7616550300237, None]"
CCC1=C(O)C(=O)[C@H](C)O1,"[72.3455126099743, 109.515380715977, None, 116.723576598969, None, None, None, None, None, None, 101.161353398988, None, None, 79.6917604730107, None, 82.0543318580027, None, 101.894283910992, None, None]"
C=C1C=CC1,"[None, None, None, None, None, 109.713046051013, None, 111.895522353013, 111.994668775013, 90.0444039550009, None]"
CCC1=C(CO)C(=O)OC1,"[76.4218110739912, 107.301528963966, None, 106.809561907995, 82.3869116279834, None, None, None, None, None, 100.628598258013, None, None, 81.7763453710268, None, 75.5370233840135, None, 102.729498390023, 79.8285574350221, None]"
Cc1ccccc1C1CC1,"[101.070364593968, None, None, None, None, None, 109.962794632988, None, None, None, None, 89.8329334220176, None, None, 110.71706045101, 111.056542820009, 111.070975527008, 109.943341854002, 95.8350570070234, None, None, None, None]"
C=C=CC(=O)C(C)(C)C,"[None, None, None, None, 80.0751684720058, 76.2511286259584, None, None, 88.2371780350158, None, None, 99.4978270400142, None, None, None, None, None, None, None, None]"
COCCC(C)(C)O,"[85.690119004026, 86.8817585950137, 88.6481964300125, 87.0386358450099, 84.0466729330376, None, 98.4229041230172, 96.0189171440229, None, None, 93.7473345640152, None, 99.3629126050338, None, None, None, None, None, None, None, 108.366411737024]"
C[C@]12CC[C@@H]3[C@H](C1)N3C2,"[None, None, None, None, None, None, None, None, None, None, None, 100.058820086025, None, None, 95.8959253800124, None, 91.0860688950284, None, None, None, 97.305310594021, None, 97.2111842440089, None]"
C=C=C1CC1,"[None, None, None, None, None, 91.2310234740013, None, 99.0591982489981, None, None, None]"
C1CC1=C1CC1,"[None, None, None, None, None, None, None, 96.9664557340026, None, None, None, None, None, None, None]"
O=C1C=CC(=O)CCC1,"[None, None, None, None, None, None, None, None, None, 105.621687371034, None, 88.4630812750162, None, 96.2943935950051, None, None, None]"
OCCC1(O)CCNCC1,"[96.316356410021, 88.5440299360259, 86.7054285660308, 98.281714598017, None, None, None, None, None, None, 103.709039939047, 91.3502501840391, None, 99.0121350740277, None, 105.407706802039, None, None, None, None, 95.3694453290218, None, None, None, None]"
NCCN1CC=CCC1,"[85.5790499110211, 72.7483733880273, 80.0444205310121, None, None, None, None, None, None, 100.002344276025, None, 86.8441080550374, None, 89.7137067120333, None, 75.8972135500316, None, 109.408076677033, 108.484383429011, 85.084572819021, None, 90.9837849280369, None]"
NCCN1CCCCC1=O,"[88.2340404900238, 76.2630512969996, 95.1491896699715, None, None, None, None, None, None, None, 98.0294559800119, None, 88.1330115409935, None, 94.7513489640129, None, 89.2970407360152, None, 97.6253401839977, None, 97.1729061949986, None, 92.1515791770135, None]"
C1CCN2CCN=C2C1,"[None, None, None, None, None, None, None, None, None, None, 98.007493164996, None, 98.9399715389959, None, 89.4802733640163, None, 89.9546701679956, None, 84.536757462013, None, 89.9201571730114, None]"
C/C(N=O)=N\N=C(/C)NO,"[None, None, None, None, None, None, None, 89.0378795189918, 42.0763609770633, None, None, None, 95.3575226580163, None, None, 80.7679384080402, 73.1939047780438]"
Cc1nccc2[nH]cnc12,"[101.359646243022, None, None, None, None, None, None, None, None, None, None, 90.2025362230119, None, None, None, 113.188190893013, 101.370941405029, 114.490272068008]"
Cc1nccc2n[nH]nc12,"[100.848853917028, None, None, None, None, None, None, None, None, None, None, 89.2575076690436, None, None, 107.503586862026, 114.074233601024, 104.475228428039]"
CC1=CC=NC2=NC=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 83.3997111540302, None, None, 112.626570338005, 103.346339737036, 111.193967291019, None]"
Cc1ccc2n[nH]nc2n1,"[99.9188855789856, None, None, None, None, None, None, None, None, None, None, 90.5727665330402, None, None, 111.980236068031, 111.963293325038, None]"
C[C@@H]1CC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, 99.6201912950263, None, None, None, 95.7886213410336, None, 95.4836519670188, None, None, 102.228746208004, None, None]"
OC[C@@H]1CCCC[C@@H]1O,"[96.0779029900166, None, None, None, None, None, None, None, None, 104.064210033007, 91.7305206380064, None, None, 97.1183129120294, None, 98.5113828920079, None, 97.7728047990178, None, 99.7111801000106, None, None, 103.503216987032]"
C1=CCC=NC=C1,"[None, None, None, None, None, None, None, 107.22748290201, None, 79.6760727480147, None, 100.935450159023, None, 108.143646042016]"
O=c1[nH]cco1,"[None, None, None, None, None, None, 87.3555278899946, 118.870284888007, 119.592547747038]"
C#CC(=O)CCCCC,"[None, 114.672249677976, None, None, 82.6529754439894, 88.0595929880005, 87.6743024619745, 88.8251539679581, 131.226564607021, 88.8922974310026, None, 97.7916300690059, None, 97.3191157920218, None, 96.6778015940002, None, 100.174281742018, None, None]"
C=C[C@H](C=O)CC,"[None, None, None, None, None, 89.7745750850223, 109.563071400034, None, 106.498317444032, None, 88.3532672000081, 97.3530012780076, None, 99.7124351180074, None, None]"
C=CCC(CC)(CO)CO,"[None, 98.2854796519719, 72.8669725890132, 86.2473469959746, 88.8998275389836, 84.8266666199945, None, None, None, 109.474592631008, None, 105.024926312007, 84.1451918460029, None, 96.2699207439955, None, 98.9644443900055, None, None, None, None, None, None, None, None]"
C=CCC(CO)(CO)CO,"[None, 102.661099909018, 74.6133301359914, 88.8709621250208, 99.0849261180223, None, None, None, None, 109.64966764203, None, 104.945860178028, 86.9068589550216, None, 93.27921285002, None, 107.00785475203, None, None, None, None, None, None]"
CC(C)[C@@H]1CCC1=O,"[88.1781921890221, None, None, None, None, None, None, None, None, None, None, 94.8573979850305, None, None, None, None, 99.8078164860163, None, 92.1390289970451, None]"
CC[C@H](C)[C@H](C)CC=O,"[88.141796667007, None, None, None, None, None, 83.2346762869832, None, 99.531712526, None, None, 96.1902271010184, None, None, 98.6902229570201, None, None, None, 100.299783542023, None, None, 87.4251813890328, None, 88.3978203390026]"
CCCC[C@H](C)CC=O,"[89.1589887559714, 86.8980738289725, 87.8431023829764, None, None, None, None, None, 100.116550914022, None, None, 97.4621878440173, None, 97.6491855260089, None, 97.1220779660199, None, None, 99.8536246430077, None, None, 88.0771632400275, None, 87.8493774729962]"
C1CC23CCCC2(C1)CC3,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9290545400157, None, None, None]"
C=C(O)OCCO,"[None, 113.735378741023, None, 54.5048042310025, 88.55030502601, 95.7045351350319, None, None, 71.5881092470317, 97.2168318250304, None, None, None, 104.356001718019]"
O=C[C@@H]1CCC(=O)O1,"[None, None, None, None, None, None, None, None, 90.6279873250078, None, 96.8641717669933, None, 95.7484607649923, None]"
CCC/C(N)=N/O,"[89.4181499729948, None, 102.637882076005, 106.558558308022, None, 68.217758408016, 100.779827927023, None, None, 97.0216765260237, None, 89.9176471370178, None, 89.2010318590436, None, 85.9988534320313]"
Cc1ncnc(N)n1,"[101.862908461036, None, None, None, None, 115.927267678018, None, None, 93.5502967380133, None, None, None, 111.446853418022, None]"
COc1ncnc(C)n1,"[94.0592065370126, 109.070476834994, None, None, None, None, 102.421391471017, None, None, 98.1731555410058, None, None, 106.136872259981, 93.2484649090263, None, None]"
CNC[C@@H]1CCCCN1,"[81.8773743200214, 83.7115831270276, None, None, None, None, None, None, None, 91.4468865700091, None, None, 93.6224602730095, 89.3917945950256, None, None, 99.483394333015, None, 97.7081713720026, None, 99.0064874930063, None, 90.6650103560214, None, 93.638775507004]"
CCCC[C@H](C=O)CCC,"[89.3277886770089, 86.8560307259716, 87.4214163349709, None, None, None, None, 87.1572350459602, 88.5841905119601, 99.8624097690212, None, None, 97.6247126749993, None, 96.4330730840117, None, 97.1678861230113, None, None, 87.2934044990088, 97.2262444600066, None, 96.2617631270161, None, None, None, None]"
CCCCC[C@H](C)[C@H](C)O,"[89.1935017509912, 86.6464427200014, 87.0731488399941, 86.1394154479974, None, None, None, None, None, 100.058192577026, None, None, 97.0499144310238, None, 96.328906590025, None, 95.9059655240227, None, 95.9511461720156, None, None, 98.7774467080139, None, None, None, 100.142278783028, None, None, 103.491921825025]"
CN[C@H](C)CO,"[83.1160770859973, None, None, None, 97.9924329489983, 92.1045160020253, None, None, 94.1796882649581, None, 101.13060545803, None, None, 92.2325278380231, None, 104.601985246004]"
C=C1CC(O)CC1=C,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.889779107048, None, None, None, None, None]"
CC[C@H](CO)NC,"[89.5737722050299, None, None, 97.2036541359923, None, 82.8029500950031, 98.5421308330016, None, None, 97.4753655330197, None, None, 91.5648582620323, None, 103.757985641031, 93.9173895030139, 91.6677697380222, None, None]"
C=C1CC(=O)CC1=C,"[None, None, None, None, None, None, None, None, None, None, 78.2610399530203, None, None, None, None, None]"
CNC(C)(C)CO,"[82.3323183449786, 84.932088131978, 83.2309112329927, None, 80.7478581199839, 98.735403605013, 91.2460836899454, None, None, 94.1690206120207, None, None, None, None, None, None, 92.0593353539967, None, 104.344706556012]"
CCOC(=O)NC(=O)OC,"[None, 92.7470852179011, 98.7962719779663, None, 105.518148385974, None, None, 98.6268445479661, 91.374723035013, 101.591824573114, None, None, 96.2109348980018, None, 114.959648799893, None, None, None]"
CCOc1nc(OC)co1,"[None, 51.488368467985, 113.133597610009, None, None, 106.994049554029, 57.3204371140277, None, None, None, 101.65834052716, None, None, None, None, None, None, None, 116.41421466193]"
O[C@@]12CCCC[C@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, 99.6220738220216, 98.9468741380141, None, 95.4096059050274, None, 96.6752915580422, None, 97.6190650940136, None, None, 100.157966508024, None, 101.787607381047, None]"
C1=NCC2=CC=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, 102.101989390038, 56.2637119580204, None, 116.299380515006, 109.454512343023, 112.790977696017]"
COC(=O)CCCN=C=O,"[94.8925384889775, 101.913736689943, None, 94.9885473660204, 87.782234010023, 83.4837973600319, 94.366685947021, None, None, 98.3946662181242, None, None, 93.4749956579894, None, 98.4398468660101, None, 91.423041227891, None]"
CC/C(C)=N/OC,"[76.2279107929814, 96.6338759639684, 97.8311631360131, None, 53.8917279379809, 64.7507711829945, 100.065722685007, None, None, 84.0611056400012, None, 88.7937785180017, None, None, None, None, None]"
CO/N=C(/C)C(C)C,"[63.8948489070153, None, None, 98.2007659370074, 93.897309215029, 75.1511053489891, None, 96.2893735230178, None, None, 87.8506324910287, None, None, 86.5880843830417, None, None, None, None, None, None]"
CC1(C)C2C(C)(C)C21C#N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.715177923908, None, None, None, None, None, None]"
C=C(C(=O)O)[C@H](C)C(=O)O,"[None, 104.072995158984, None, 111.519016953019, None, None, None, None, 111.235382885021, 111.240402957009, None, 113.879078302053, None, 101.500835768058, None, None, None]"
C[C@@H]1CC(C)(C)OC(=O)O1,"[None, None, None, 85.9674779820035, None, None, None, None, None, None, 102.177290470026, None, None, None, 98.6688876510026, None, None, None, None, None, None, None]"
COC(=O)NC(C)(C)C,"[92.0405100840442, None, None, 103.643151494035, 96.1550865970001, None, None, None, None, None, None, 107.666111693008, None, None, None, None, None, None, None, None, None]"
CC(=O)NNC(C)(C)C#N,"[92.1735419920293, None, 81.5454220589678, 80.0017499190128, 58.2842909380197, 75.4836851190055, None, None, None, 97.4207722500148, None, None, 81.7619126640276, 85.4052299180319, None, None, None, None, None, None]"
COC(C)(C)C(C)(C)C,"[82.0022486109202, 82.9780251060248, 82.1886187840203, None, 76.1187242270073, 82.2130916350299, None, None, 93.9437448810187, None, None, None, None, None, None, None, None, 99.3735802580069, None, None, None, None, None, None, None, None]"
C1=CC2=COC=CC2=NC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.983253084036, 109.940831818008, 112.304030712034, 112.072479891012, 115.162961716021, 60.2352164190165, None]"
NC(=O)CCC=O,"[102.897670802027, None, 88.5892105840188, None, 85.9574378379931, None, 115.412710298033, None, 94.8285325710321, None, 88.3331869120231, None, 90.5627263890299]"
C/C=N/C(C)C,"[91.1789402269901, None, 75.3236703239815, 76.0835837229891, None, 90.7691768499902, None, None, 95.7515983100022, 83.0508161500015, None, None, None, None, None, None]"
CC(C)=C(C1CC1)C1CC1,"[None, None, None, 101.874831132005, None, None, None, None, None, None, None, 84.9741312350145, None, None, None, None, None, 91.7418158000136, None, None, None, None, None, None, None, None, None]"
CNCCN(C)C(C)=O,"[None, 83.8734804490468, 73.6463387669716, 91.0070027610853, 89.153341175057, 92.0580803359998, 86.1852236050601, None, 91.8597874920368, None, None, None, 88.9494007500368, None, 92.5098868160719, None, 90.2182239480436, None, None, 97.6504405440414, None, None]"
C1COCCOCCO1,"[None, None, None, None, None, None, None, None, None, 92.7169647860128, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)C=C1CCC1,"[None, 94.3497432039568, None, None, 106.914983419979, None, None, None, None, None, 101.400434328026, None, None, 95.5175374530046, None, 112.622805284014, 84.683594567999, None, 99.2248606250257, None, None, None]"
C/C=C/C(=O)CCCCC,"[101.501463276985, None, 96.7700454169813, None, 82.7991850409769, 82.2915302599745, 87.9453863500035, 87.4979724329917, 88.7630305769723, 83.8590477420119, None, None, 104.917622273028, None, 89.0403895550211, None, 97.7621371460091, None, 97.2067916810201, None, 96.4092277420362, None, 100.116550914022, None, None]"
CCCc1ocnc1C,"[None, 74.8386058669934, 112.84431596099, None, None, None, None, 111.15066916995, None, 100.608517970028, None, None, 98.3821160380132, None, 85.3813845760207, None, 116.48763321503, 90.9109938840067, None, None]"
C[C@@H]1C[C@H](O)CC(=O)O1,"[None, None, None, None, None, None, None, None, None, 101.99217531503, None, None, None, 99.7231027710519, None, None, 104.94899772302, 93.0871950960411, None]"
C[C@H](O)COOC(C)(C)C,"[None, None, None, 69.4137905620282, 37.8733056950097, None, 87.4214163350066, None, None, 101.274305019023, None, None, None, None, 96.7054119900375, None, 101.864163479032, None, None, None, None, None, None, None, None]"
CCO[C@H](C)C(=O)C(O)O,"[87.4923248519703, 86.1532206459982, None, None, None, None, 79.0341310409946, 79.3560431579666, None, 102.264514220985, None, None, 93.5835547150007, None, None, 101.658968036015, None, None, 73.9318553620355, None, None]"
CC[C@H](C)C(=O)CC(C)C,"[88.8408416930255, None, None, None, None, 83.3520204699723, 81.1808393299965, 88.185094787969, None, None, None, None, 96.5435146680182, None, None, None, None, None, 90.1786908810007, None, 94.6176895470293, None, None, None, None, None, None]"
C[C@H](O)CNC=O,"[None, None, None, None, 99.3139669030147, None, 101.078522211018, None, None, None, 104.690464015031, 92.6266034900269, None, 108.862143847021, 95.1404045440294]"
C[C@@H]1OC(=O)NC1=O,"[None, None, None, None, None, None, None, None, 102.268906784009, None, None, None, 123.358856765017]"
CCOC(=O)[C@H](C)C=O,"[90.6085345459856, 94.9377191369704, 100.16110405298, None, None, None, None, None, 101.569861758026, None, None, 96.3552619680298, None, None, 101.099230008002, None, None, None]"
O=C1CN(CO)C(=O)N1,"[None, None, None, 96.3332991530496, None, None, None, None, None, 83.5867088360218, None, None, None, 104.869304080043, 121.148770067033]"
N#CC=C1CCC1,"[None, None, None, None, None, None, None, 105.573996687047, 84.320894366023, None, 99.6584693440367, None, None, None]"
O=C1NCC2(CCC2)O1,"[None, None, None, None, None, None, None, None, None, None, 105.979367501022, None, None, None, None, 99.4382136850221, None, None, None]"
CC(=O)[C@H](C=O)C(N)=O,"[87.774076393008, None, None, None, None, None, 104.925779890007, None, 93.6193227280174, None, None, None, 90.6223397440221, 116.332010982995, None]"
C1C2CC3CC(CC13)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.8671887830337]"
C/C=C(\C)CCC=O,"[100.830656156002, None, None, 96.3232590090392, None, 83.892305719035, None, 85.1592463900465, None, None, 106.252961425045, None, None, None, None, None, 88.1079111810212, None, 89.1238482520244]"
O=C1NC(=O)c2occc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 118.919230590026, 119.731227236009]"
COCO/C(C)=C\C(=O)O,"[86.6081646710624, 89.7814776840405, None, None, 98.6852028850327, None, 110.048763366021, None, 111.202124908034, 96.1318687640587, None, None, 94.7933920670138, None, 90.1849659711633, None, None, 109.320852926075, 112.484753304077]"
CCO[C@@H]1CCCC(=O)O1,"[88.864687035001, 87.221868473011, None, None, None, None, None, None, None, None, 101.46318522801, None, None, 94.7450738740287, None, None, 97.105135223027, None, 95.1203242560087, None, 89.2380548900214, None]"
C/C=C/[C@H](C)C=O,"[101.801412578977, None, None, None, None, None, 86.9263117340082, None, None, 106.261119041989, 107.710664832003, None, 100.879601858021, None, None, 88.7291450909509]"
C=C(C)COC(=O)/C=C/C,"[None, 100.575887502003, 95.5727582450079, 81.9313400939922, 99.5737556289652, None, 106.285591892998, None, 104.285720709982, 110.82624701702, None, 89.0836876760188, None, None, 83.2390688500078, None, 112.03106429701, 108.162471312004, 85.4209176429923, None, None]"
C=CCCOC(=O)CC,"[None, 100.040622324999, 74.7156141029472, 95.3368148609972, 101.171393542998, None, 93.3846343619679, 86.7455891419651, 109.539226057988, None, 106.264256587016, 85.2464701410047, None, 96.4757436960109, None, 91.8629250369932, None, 100.590947718001, None, None]"
CN(C)NC(=O)N(C)C,"[66.5027763109585, None, None, 71.1482254380009, None, 89.7055490950182, 84.3629374690238, None, 92.5199269600109, None, None, None, None, None, 77.9221850930198, 90.9680972029695, None, None, None, None, None]"
C[C@@H]1CC(C)(C)NC(=O)O1,"[None, None, None, 81.0810653990344, None, None, None, None, None, None, 101.941347086016, None, None, None, 99.0585707400175, None, None, None, None, None, None, None, 108.914227094032]"
C=Cc1ccc(C)c(C)c1,"[None, 114.490899577006, None, None, None, 103.358262408005, None, 102.851862645, None, None, 108.997058282001, None, 101.531583709016, 110.424641257035, 110.648661970005, 88.3896627220232, None, None, 90.1780633720023, None, None, 109.873688355035]"
C=Cc1ccc(C=C)o1,"[None, 124.930139300974, None, None, None, None, None, None, None, 111.464423670014, None, None, 118.368905196988, None, None, None, None]"
C=Cc1ccc(N)cc1N,"[None, 116.174506223964, None, None, None, 106.027058185009, None, None, 104.772040185003, None, 109.645275079005, None, None, 110.240153611037, 112.686183692997, 91.7022827330064, None, 112.593939870016, 91.544777973976, None]"
C1=NN2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 110.736513229997, 90.6806980810174, None, 98.4241591410141, None, 97.267660054009, None, 97.7332717320106, None, None, 78.7310441940108, None]"
C[C@H](N)c1ccccn1,"[None, None, None, None, None, None, None, None, None, 101.495815695999, None, None, None, 100.531961872007, None, 111.799513476024, 110.177402711017, 112.528678934002, 105.700753505012]"
C[C@H](N)c1cccnc1,"[None, None, None, None, None, None, None, None, None, 101.517151002017, None, None, None, 100.394537400997, None, 110.892762970995, 111.815828709983, 106.178915363018, 105.388881532015]"
CCCOC(=O)/C=C(/C)O,"[90.4704825660131, None, 95.4403538459855, None, None, 117.853092799007, None, 104.129470968984, 122.456498822977, 100.309196177035, None, None, 98.0746366280048, None, 96.0810405350444, None, 116.376564122025, 91.4073535030019, None, None, None]"
O=C(O)Nc1ccccn1,"[None, 111.562315074016, 99.1721498690161, None, None, None, None, None, None, None, 113.33063543601, 108.27291289601, 112.887614082023, 110.649289479039, 113.335027999035, 106.614406609024]"
O=C1C[C@@H]2C[C@@H]2C(=O)O1,"[None, None, None, None, None, None, None, None, None, None, 90.6593627750356, None, None, 108.291110657036, None, None]"
CC(C)O/C(N)=N/O,"[89.0667449330259, None, 66.9457976650171, 106.645154550018, 110.40644349601, None, 67.1604057430103, None, None, None, 96.8660542940243, None, None, None, 86.8095950600175, None, 81.9890709220248]"
CC[C@H](C)c1ccncc1,"[89.6107952360078, None, None, None, None, None, None, None, None, None, 100.176791778012, None, None, 97.0285791250063, None, None, 100.002971785023, None, None, 111.168866931011, 105.805547508033, None, None]"
C=C(C)C1=NCCCO1,"[None, 101.630102622053, 106.903060749009, None, None, None, None, None, None, 108.495678591018, None, 87.4358490420415, None, None, 81.1601315330488, None, 99.0391179610309, None, 94.3252703530186, None]"
C=CC1=NC[C@H](C)O1,"[None, 118.793101280988, None, None, None, None, None, None, 110.665604712997, None, 111.202752417032, 81.2373151400323, None, None, None, None, None]"
C=C1C=CC=CC1=O,"[None, None, None, None, None, None, None, None, 110.863270047926, None, 110.265253971009, 111.342059415037, 108.798765438038, 112.899536753029]"
O=C1/C(=N/O)CC/C1=N\O,"[None, None, None, 65.1824973749389, None, None, None, None, None, None, 80.4648515610207, 82.337965926, None, None, None, None]"
CCOC(C)(C)CC(C)=O,"[87.0166730299584, 85.099633034983, 85.0318620629758, 83.6099266689989, None, 77.7169896499671, 83.1160770859616, 84.9471483479756, None, 101.310073032004, None, None, 93.2999206470034, None, None, None, None, None, None, None, 91.6916150799976, None, 94.252479309024, None, None]"
CC1=C[C@H](C)C[C@H](C=O)C1,"[101.000083585967, None, None, None, None, None, None, None, None, None, 88.3639348530168, None, None, 108.791235330021, None, 101.584921973988, None, None, 98.6939880110106, None, None, 88.763030577008, 85.8426036909977, None]"
C1CC1c1nn[nH]n1,"[None, None, 122.735112818987, None, None, None, None, None, None, None, None, None, None, None, 105.903438912]"
CC(C)C[C@H](C)C=O,"[87.0574611150338, None, 86.192126204007, None, None, None, None, None, None, None, 94.8668106200067, None, None, None, 98.1442901270073, None, None, 100.408970107997, None, None, 87.6410444850228]"
C[C@@H]1CCO[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 108.036969512, None, None, 97.1565909610398, None, None, None, 99.1633647430026, None, 92.086945750034, None, None, None, 95.8174867550321, None]"
OCCc1ccco1,"[96.9175100320013, 73.273598421021, 111.77880567904, None, None, None, None, None, None, 93.8866415620202, None, 86.0038735040186, None, 118.383965413057, 118.327489603022, 118.071465931026]"
CC1(N)COCOC1,"[None, 91.542267937911, None, None, None, None, None, None, 101.989037770002, None, None, 101.231006898026, None, None, None, 94.8002946659963, None, None, None]"
CCC/C(C)=C/C(=O)O,"[89.4689782020091, 73.2767359659774, None, 98.2591242740027, None, 107.811066271999, None, 109.284457403989, 99.6609793799947, None, None, 97.1045077139929, None, 83.8352024000008, None, 86.7142136920086, None, None, 112.112012957984, 112.570722037003]"
CCCO/C=C/C=O,"[90.7258787289034, None, 71.6019144449969, 106.749321044005, None, None, None, 100.32927646502, None, None, 98.1336224740342, None, 97.4144971600307, None, 108.578509779023, 117.98110463504, None]"
CCCC(=O)[C@H](CC)CO,"[89.4357202249861, 82.9899477769947, 85.063865022002, None, None, None, 87.8569075810485, None, 96.1707743220318, 100.264015529042, None, None, 97.5356063970459, None, 90.1159399810165, None, None, 95.0858112610245, None, 100.419010252043, None, None, 93.9173895030496, None, 103.132986677039]"
C=C(C#N)CCCCC,"[None, None, None, 96.5221793620007, 76.9828041200016, None, 87.7822340099874, 89.3886570499979, 111.511486845038, None, 85.2941608250269, None, 97.5192911630158, None, 96.7926357410313, None, 97.2155768070335, None, None, None, None]"
C=CC(=C)CCO,"[None, 111.200242381003, None, None, 77.2865184759839, 96.2736857980217, 108.670753602004, None, 99.5706180840088, 110.858877485009, None, 90.8871485420312, None, 93.1072753840261, None, 103.929923107025]"
C[C@@H]1OC(C)(C)[C@@H]1C,"[None, None, None, 85.9110021720034, None, None, None, None, 99.7638908560202, None, None, None, None, None, None, None, None, None, None, 98.458672136034, None, None]"
C=C(C(=O)O)[C@H](C)O,"[None, 104.947742705023, None, 111.000067010009, None, None, None, 110.877702755033, None, 112.817333074022, None, 100.995063514015, None, None, 107.723842521005]"
CC(=O)OC/C=C/CO,"[94.8799883089735, None, 100.750335003991, 79.140807570975, 98.9305589040197, None, 97.7784523798965, 81.0616126199765, 97.2889953599908, None, None, 82.2519971929673, None, 108.334408777998, 107.831774069018, 79.9044860240444, None, 103.672016908034]"
CN1CC(C)(C)C1=O,"[96.6796841210311, None, None, 87.9491514040296, None, None, None, None, 91.5014798530497, None, None, None, None, None, None, None, None, None, None]"
C1NNNN1,"[None, None, None, None, None, 97.903326671045, None, 79.714350797025, 77.8355888510244, None, None]"
O=C1CC[C@H](C(=O)O)NN1,"[None, None, None, None, None, None, 112.015376571978, None, None, None, 87.8713402880121, None, 91.443121515983, None, None, None, 75.0814518499866, 80.0575982199788]"
C=C1C=CC(=O)N=C1C,"[None, None, None, None, None, None, None, 94.8442202959568, None, 110.447859090012, None, 109.538598548989, 112.653553225008, 92.4283106459925, None, None]"
COC(=O)[C@@H]1C[C@H](C)O1,"[93.1261006540142, 99.6327414749946, None, None, None, None, None, None, None, 98.5138929280372, None, None, None, 101.331408338022, None, None, 101.048401779023, None, None]"
C(#CC1CC1)C1CC1,"[None, 130.842529098992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)CCOC,"[90.6737954819635, None, None, None, 88.8439792379463, 86.9376068959797, 86.38477146702, 99.9314357590252, None, None, 98.6870854119923, None, None, 107.781573349002, 99.4513913740245, None, 94.3177402450019, None, 96.0603327380253, None, None]"
O=C1C=CC(=O)N1C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, 116.766874720003, None, None, None, None, None, None]"
Cc1cc(=O)n(N)c(=O)[nH]1,"[107.270781022972, None, None, None, None, None, None, None, None, None, 91.0239455040069, None, None, 117.627817068005, 88.5678752780013, None, None]"
O=NC1CC1,"[None, 51.8429110529816, None, None, None, None, None, None, None, None]"
CC[C@@H]1C=NNC1,"[89.328416186043, None, None, None, None, None, None, 99.8065614680195, None, None, 97.0844274260436, None, None, 110.002327700031, 87.1390372850418, 88.2829861920429, None]"
C[C@@H]1C=NN[C@@H]1C,"[None, None, None, None, None, None, None, 100.132866148016, None, None, None, 110.076373762023, 88.1756821530284, None, 99.924533160007, None, None]"
COc1ccc(N)c(N)n1,"[65.2816437970096, 103.702764849027, None, None, None, 106.129342152036, None, 107.721959994046, None, None, 96.8202461370686, None, None, 114.640246719021, 111.10486101303, 80.7986863490339, None, 83.2447164309935, None]"
CNc1ccc(N)cn1,"[73.4982466429888, 101.296267834004, None, None, None, None, None, None, None, 90.2050462590056, None, None, 87.5946088189974, 111.872304520018, 110.900293079011, 85.570892294006, None, 105.282832510997]"
CCCN(N=O)C(C)C,"[89.8065780440485, 78.6607631860099, 67.8293303370336, 45.2396338460311, None, 67.442157284048, 76.8579298290672, None, 100.290370907082, None, None, 96.8647992760988, None, 87.4609494020495, None, 85.6242305590497, None, None, None, None, None, None]"
C/C=C/C[C@H](N)C(=O)O,"[100.437208013032, None, 101.37219642299, None, None, None, None, 111.406065332983, 86.9338418420248, None, None, 106.252961425009, 106.778813967001, 85.7804803000119, None, None, 101.159470872028, None, None]"
CC[C@]1(C)C[C@@H]1C(=O)O,"[86.5560814239798, None, None, None, None, None, None, 108.287345603009, None, 98.7040281550209, None, None, 95.1837026650271, None, 95.6009961500079, None, None, 105.479242828001, None, None, 111.620045902013]"
CC(=O)COC(C)(C)C,"[86.6200873419966, None, 78.6281327179853, 78.3683439919991, 84.6346488660156, 85.2527452310245, None, None, 94.2562443630145, None, None, 80.5388976230121, None, 100.205657192011, None, None, None, None, None, None, None, None]"
CC(C)(C)OCC=O,"[85.3569117249755, None, None, 85.6769413150236, 76.4632266679936, 78.3928168430086, None, 100.194362030039, None, None, None, None, None, None, None, None, 78.7335542300401, None, 89.3560265820089]"
C=C/C(C)=N/O,"[None, 110.377578082011, 100.616675587007, None, 64.5399281590275, 109.10247979402, None, 109.134482753046, 90.6380274690181, None, None, 81.2749656800442]"
C=C(C)/C=N/O,"[None, None, 111.745547701982, None, 64.064903846014, 111.127451337008, None, 90.6650103560214, None, None, None, 81.6351558460266]"
C/C=C(C)/C=N/O,"[102.170387870973, None, None, 112.465928034018, None, 63.6212549829927, None, None, None, 106.684687617025, None, None, None, None, None]"
OC12CCCC(CC1)CC2,"[97.4935632940094, None, None, None, None, None, None, None, None, None, None, 103.265391076026, 95.3819955090258, None, 94.4852851480069, None, 95.6907299370311, None, 95.7070451710255, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)C(C)(C)C1,"[None, None, None, None, None, 76.1212342630367, None, None, None, None, None, None, None, 90.1517079940332, None, None, None, None, None, None, None, 98.1813131580208, None]"
C=C(C)CNN(C)C,"[None, 100.009246874971, 89.6440532129951, 52.7120110179988, 62.6191231099903, 63.7436192380048, None, 110.382598153999, None, 88.7385577259984, None, None, 78.3206533080125, None, 79.0592314010026, 92.8870197250115, None, None, None, None, None]"
Cc1cn(O)c(=N)cn1,"[104.467070810988, None, None, 47.9573753249824, None, None, None, None, None, 88.5791704400085, None, None, 121.519627886024, 76.2843866030171, 104.999825951999, 105.630472497047]"
Cc1ccc(N)cc1CN,"[101.76564456596, None, None, None, 105.565839069996, None, None, 93.274192777997, 75.230798992002, None, 87.711325492988, None, None, 110.323612308005, 111.844694124017, 91.5799184779943, None, 111.334529306985, 78.2403321560013, None, 98.9349514670086, None]"
C/C=C1/C(=O)NC(=O)[C@@H]1C,"[103.817598996023, None, None, None, None, None, None, None, None, None, 84.4671039630105, None, None, 105.973092411003, 123.356346728988, None, 100.518784183005, None, None]"
CO[C@@H]1OC[C@H](C)O1,"[89.678566208015, None, None, None, None, None, None, None, 96.1142985120318, None, None, None, 95.2188431690097, None, None, 101.440594904032, None, None]"
N#CC#CN1CCCC1,"[None, None, None, None, None, None, None, None, None, 91.2900093200129, None, 97.5098785280039, None, None, None, None, None]"
CN(C)C(=CC#N)N(C)C,"[74.9509299780308, None, 94.0592065370126, None, None, None, None, None, None, 90.8645582180169, None, None, None, None, None, 106.37595318902, None, None, None, None, None, None]"
CCCCCCC[C@@H]1CO1,"[89.2430749619731, 87.5375054999989, 87.6071589990014, 87.401336046986, 87.8493774729962, 86.1143150880251, None, None, None, None, 100.147926364014, None, None, 97.0806623720175, None, 97.2889953600265, None, 97.2406771670058, None, 96.4732336600173, None, 97.3423336250345, None, 96.0779029900166, None, None, 102.864412825039, None]"
O=C(O)C1CC2(CCC2)C1,"[None, 111.583022871, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.2547317110138, None, None, None, None, None, None, None]"
CC(C)(CC#N)CC#N,"[90.2426967989818, None, 81.3389715980253, None, None, None, None, None, 101.605629771043, None, None, None, None, None, 93.7617672710145, None, None, None]"
CCC(C#N)(C#N)CC,"[93.7322743479819, None, None, None, None, None, None, None, 100.832538682997, None, None, 99.5141422740087, None, None, None, None, None, None]"
O=CC(=O)CCO,"[None, 75.3399855580473, None, None, 80.8890476450198, 96.6294834010152, None, 90.9687247120393, None, 95.6116638030167, None, 111.151296679055]"
C#CCNCCO,"[None, 115.752192666996, 70.7880352720185, 85.9254348790026, 81.3063411300007, 97.5230562170063, 131.771869928, 79.4633471970167, None, 94.5336033410276, 91.8503748570249, None, 92.5550674639578, None, 105.454142468029]"
CC1(C)C(=O)C=CNC1=O,"[71.9106488730021, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1OCCO[C@@H]1C,"[None, None, None, None, None, None, None, None, 112.11201295802, None, 95.5827983890182, None, 94.6145520020016, None, None, 101.806432651, None, None]"
CC(C)=NNCCO,"[94.9119912679997, None, None, 61.6502492140109, 76.253011153025, None, 98.0978544609818, 84.4407485850057, None, None, None, None, None, 84.5110295930067, 90.8909135960217, None, 92.1302438710317, None, 104.893776931017]"
C/C=C(\CO)C(=O)OC,"[103.715315028996, None, 99.7256128070099, None, 106.446234197021, None, None, 93.8916616339719, 84.6766919690164, None, None, 105.757229315012, None, None, 107.048015327999, 98.1505652170271, None, None]"
C/C(=C\CO)C(=O)O,"[None, None, 96.6577213060152, None, 102.174152925034, None, None, 87.7307782720103, None, None, 108.134860916038, None, None, 102.814212105024, 112.617157703028]"
COC(=O)/C(C)=C/CO,"[93.3212559529496, None, None, 101.016398819997, 100.823753556984, None, 96.5334745239722, 76.8585573379586, 98.2227287519876, None, None, 87.5193077389735, None, None, 107.957275868987, None, None, 102.644784674988]"
C=C(CN)c1ccccc1,"[None, 85.0136643020217, 74.6227427710033, 111.655813914994, None, None, None, None, None, None, 110.354360248999, None, 77.2112173959956, None, 99.3955430730228, None, 109.697358326016, 110.973711632004, 111.862891885006, None, None]"
CCCC/C(C=O)=C\O,"[87.5613508419743, 86.3031952969763, 77.7571502259727, None, 101.047146761026, None, None, 115.120918612985, 100.285350834988, None, None, 95.4598066250077, None, 95.5325976690023, None, 90.0456589730156, None, 89.432582679994, 110.316082199988, 83.3118598940023]"
CCC[C@@H]1CCC(=O)C1,"[89.0322319380417, 87.8895380490018, None, None, None, None, None, None, None, 99.7268678250423, None, None, 96.8547591320171, None, 97.7219765700391, None, None, 97.2858578150344, None, 90.2012812050507, None, 90.8237701330486, None]"
C=Cc1cccc(NN)c1,"[None, None, None, None, None, None, 85.276590573, 60.2571792339968, None, None, None, None, None, None, 110.831267089007, 112.068714837022, 76.2297933200123, 80.4334761109929, None, None]"
Nc1cc(N)cc(CO)c1,"[105.761621878037, None, None, None, None, None, 98.5421308330016, 85.0444122430154, None, None, 93.1518285230206, None, 112.956012563029, None, None, 112.979230396006, 83.6218493400401, None, 102.597721500035, None]"
CN(C)C(=O)N(C)N,"[None, None, 84.7400703779991, None, 68.6526221449881, 57.0913963289639, None, 90.0230686490013, None, None, None, None, None, 90.6988958420071, None, None, 80.0174376440089, None]"
CCC/C=C/CC(=O)O,"[89.6848412979992, 74.1809764349773, 100.104000733982, None, 96.1695193039993, 80.4133958230079, None, 111.631968572983, None, None, None, 97.0969776060119, None, 84.1326416659989, None, 106.202133195995, 108.436692744989, 79.4915851020168, None, None]"
COC(=O)n1cccn1,"[92.9033349590059, None, None, 103.171892234977, None, None, None, None, None, None, None, None, 118.390240503006, 117.909568609007, 115.233242724022]"
CO[C@@H]1CCC=C(C)O1,"[84.5988808530345, None, None, None, None, None, 103.985771408026, None, None, 96.5077466550371, None, None, None, 99.7105525910122, None, 82.9165292240374, None, 112.006591446036, 89.6992740050341, None, None]"
CO[C@@H]1CC[C@H](O)CO1,"[84.8737297950183, None, None, None, None, None, None, None, None, 96.5002165470205, None, None, None, 99.2016427920486, None, 98.8414526260306, None, None, None, 96.2128174250327, None]"
CO[C@@H]1CC[C@H](O)OC1,"[84.2029226740355, None, None, None, None, None, None, None, None, 94.9427392090291, None, None, None, 99.4783742610277, None, 99.5794032100223, None, None, 104.614535426044, 95.7660310170193, None]"
On1cncc2ncnc1-2,"[62.1629240670006, None, None, None, None, None, None, None, None, None, None, 90.5834341860133, 111.461286125022, 109.01400102503, 113.306790094035]"
CCc1cccnn1,"[80.59851097804, 100.010501892968, None, None, None, None, None, None, 100.215069826951, None, None, 87.3850208129558, None, 110.46291930601, 110.735885720998, 107.953510815032]"
CCCc1cccnn1,"[89.5229439759442, 79.0761741439955, 100.461680863971, None, None, None, None, None, None, 100.257112930023, None, None, 97.3147232289972, None, 87.9002057020105, None, 110.457271724988, 110.71329539702, 107.913977748025]"
CCc1ccc(C)nn1,"[80.3638226120261, 99.830406809995, None, None, None, 101.808942687029, None, None, None, 100.115923405023, None, None, 87.2695591569976, None, 110.23262350302, 110.191207909018, 91.4663393490314, None, None]"
CCCCc1cccnn1,"[89.4055997930265, 87.8412198559098, 79.3679658290078, 100.388262310978, None, None, None, None, None, None, 100.151063909006, None, None, 97.2061641720216, None, 97.2984079950027, None, 87.6667723539935, None, 110.506217427007, 110.766633661992, 107.920880347007]"
C=CC[C@H](O)[C@H](C)O,"[None, 101.393531728972, None, None, None, None, None, 110.163597513016, None, 105.827510323013, 86.4299521150129, None, None, 105.625452425024, None, 101.376588986015, None, None, 105.823745269023]"
Cc1ccc(C(=O)CO)o1,"[113.203251109011, None, None, None, 109.908828858982, None, 84.9804063250344, 91.2260034019961, None, None, 86.0716444760615, None, None, 118.708387566023, 119.199727113031, 78.2616674620544, None, 107.908330167039]"
COC1(OC)CCOCC1,"[84.1960200749816, 91.5303452669768, None, None, None, None, None, None, None, None, 94.7199735139851, None, None, None, None, None, 99.9295532319943, None, 95.2514736370343, None, None, None, None, None]"
C=C(C)C1=CCC(C)=CC1,"[None, 90.1454329040134, 108.443595344007, None, None, None, 101.713561318985, None, None, None, 107.191087380031, None, 88.4668463290067, None, None, 105.02367129401, 74.0724173780017, None, 88.5107719590028, None, None, 108.759232371031, 75.5069029520183, None]"
CC/C=N\N(CC)CC,"[72.4365014149943, 87.2174759099864, None, 53.2039780739695, 66.6640461239794, 75.251506789021, None, None, 100.719587062997, None, None, 81.1758192580092, None, 94.7638991440169, 91.5234426680299, None, 96.9457479370014, None, None, None, None, None, None, None]"
C=NN(CC)CC,"[None, 57.0832387120202, 71.6947857770121, 80.682597184006, None, None, 99.2650212010313, None, 88.1687795540102, None, 99.0259402720285, None, None, None, None, None, None, None]"
C/C(CC(C)C)=N/N(C)C,"[88.5233221390068, 87.5964913459926, 71.0867295559778, 87.5337404460084, None, None, 54.4389157860262, 66.8943419269687, None, 87.3643130160081, None, None, 85.023076936998, None, 94.7450738739931, None, None, None, None, None, None, 94.0196734700054, None, None, None, None, None]"
CC/C(C)=N\N(CC)CC,"[73.1882571970224, 86.288762589977, 88.352639690974, None, 52.9862324509842, 65.3443946969582, 83.5327430620154, None, None, 99.3409497900179, None, None, 82.8845262650112, None, 86.392301575001, None, None, 91.970856585006, None, 99.7350254419861, None, None, None, None, None, None, None]"
C=C(C)CC#CC(C)(C)O,"[None, 99.8799800210125, 86.0459166070194, 111.900542424983, None, 117.228721344014, 73.6086882269954, None, 84.0272201540154, 110.58591107002, None, 88.6180759980172, None, None, 77.8688468280474, None, None, None, None, None, None, None, None]"
C#CCC#CCO,"[None, None, 110.981241739985, None, None, 82.3969517720294, 131.839640900043, 79.6214794650455, None, 82.4848030320216, None, None]"
C[C@@H]1OC12CCCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.6498130350073, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1OC12CCCC2,"[None, None, None, None, None, None, None, None, None, 98.0307109981157, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C=C1CCCCC1,"[72.9516863039777, None, 96.4694686060268, None, None, None, None, None, None, None, None, None, None, 84.3899203560271, None, None, None, 106.236646191015, 84.8555320340286, None, 97.7357817680399, None, 97.5538041580357, None, None, None, None, None]"
C[C@]1(N)CCC[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 100.606635443033, None, None, 99.2512160030305, None, 98.6230794940112, None, 96.9620631710315, None, 98.585428954035, None, None, 99.9427309210324, None, 99.1093989690318, None]"
C=Cc1ccccc1C=O,"[None, 112.30152067604, None, None, None, None, None, 95.4403538460212, None, None, 109.638999989021, None, 98.6638675790153, 111.010107154019, 110.966181524023, 111.554784966035, 112.910204406038, 87.9027157380399]"
O=c1ccc2[nH]cnc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 114.862384905031, 110.430288838021, 86.0609768230171, 116.101715180041, 95.3845055450195]"
C=C1OC=C[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 113.678275422024, None, 111.230990322032, 113.58101152702, None, 106.284336875037, None, 105.981877537016]"
CN(CCCN)C(C)(C)C,"[75.3537907560481, 76.2235182300638, 78.443645072023, 80.585960798036, None, 72.3135096510194, 80.3839029000467, None, None, 89.5787922770529, None, None, 90.1021347830514, None, 96.9168825230386, None, 90.6405375050475, None, 98.4040788530648, None, 99.1740323960827, None, None, None, None, None, None, None, None]"
C[C@@H]1C(=O)CC1(C)C,"[None, None, None, None, None, 89.2342898360309, None, None, 99.2204680620011, None, None, None, 93.768669869997, None, None, None, None, None, None, None]"
CC(C)CC[C@H](C)N,"[87.7859990639779, None, 85.0990055259846, 88.2785936290183, None, None, None, None, None, None, 95.494947129026, None, None, None, 96.6765465760033, None, 97.0103813640166, None, None, 100.708919410024, None, None, 99.1740323960113, None]"
CCCC[C@H](N)CC,"[88.9857962720519, 86.6483252469966, 87.9516614400233, None, None, None, 89.4984711250417, None, None, None, 96.9037048340362, None, 96.4926864390395, None, 98.0765191550357, None, None, 99.3001617050496, None, 98.0463987230404, None, 99.3465973710394, None, None]"
C[C@@H]1CC[C@H](N)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.469838481021, None, None, None, 97.3530012780076, None, 98.2315138780011, None, None, 98.5088728560142, None, None, 99.4294285590086, None, None, 97.2689150720059, None]"
CN[C@H](C)CC(N)=O,"[80.5338775510248, None, None, None, 87.074403857991, 101.111780188041, None, 91.3257773330296, None, None, 91.354642747028, None, 100.708291901026, None, None, 92.5525574280355, None, 112.982995450032, None]"
N#CC(=N)C(=N)C#N,"[None, None, None, None, None, None, None, 97.9660775710292, None]"
CC(=O)CC=C(C)C,"[85.1140657419823, None, 68.448681719968, 93.8226356440035, None, 98.0984819700159, None, 94.8153548819226, None, None, 77.931597727996, None, 107.031700094005, 87.4195338080114, None, None, None, None, None]"
Cc1ccn(CCC=O)c1,"[108.509483789019, None, None, None, 79.8417351240601, 75.112199791016, 84.3861553020009, None, None, None, 89.7488472160516, None, None, 117.363008270031, 117.613384361041, 90.9605670950599, None, 90.0224411400742, None, 89.5863223850696, 117.916471208061]"
Cc1ccn(CCCO)c1,"[108.152431168136, None, None, None, 81.5265967891223, 84.123229031094, 88.7153398930927, 97.1942415011231, None, None, 89.5411417370766, None, None, 117.2086410561, 117.404423864105, 91.9664640221241, None, 98.7241084431485, None, 95.216333133123, None, None, 117.622169487126]"
O=C(O)CN1CNCC1=O,"[None, 110.974966649965, 85.548301969956, 89.8699564529598, None, None, None, None, None, None, None, 87.614689107018, None, 88.8753546879741, None, 92.1409115240047, 83.4819148329654, None]"
C=CC#CCC(C)C,"[None, 136.598669155977, None, 123.958755369001, 72.9604714299911, 89.425052572013, None, 111.157571769004, None, None, 84.92957809602, None, 96.1544590880017, None, None, None, None, None, None]"
CCOCCN(CC)CC,"[87.363685507081, 84.561857822021, 84.4495337110192, 76.5385277480532, 76.6113187920478, 76.3414899220156, 81.1300111010535, None, None, 101.261754839055, None, None, 93.6325004170555, None, 92.8173662260447, None, 89.3390838390517, None, 90.7585091970707, None, 99.2618836560392, None, None, None, None, None, None, None]"
CCC/C(CC)=N/O,"[89.2757054299977, 75.4717624479643, 95.8199967909901, 95.0789086619706, 77.5023815719739, None, 62.8450263499906, 100.447875666005, None, None, 96.6633688870009, None, 85.4196626249954, None, 85.6606260809935, None, 100.456033283021, None, None, 82.2099540900021]"
CCCCC(=O)OO,"[None, 88.3055765159858, 85.3995823370105, None, None, 83.8728529400127, 50.3463020880148, 99.4570389550102, None, None, 97.1270980380072, None, 98.0765191550357, None, 91.9319510270329, None, None]"
O[C@@H]1CCCC[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 103.531454892032, None, 94.2079261700295, None, 93.7994178110264, None, 97.1879664110319, None, 95.0989889500269, None, None, 107.532452276025, None, None, 94.5775289710237, None]"
O=C1CCC[C@@H]2O[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 95.515027417011, None, 97.4960733300387, None, 96.1914821190152, None, None, None, 96.4914314210427, None, 93.5088811440109, None]"
O=C1CCCC[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 89.5819298220093, None, 93.3846343620036, None, 96.4757436960109, None, 94.3710785100099, None, None, 107.356749756005, None, None, 88.5321072649846, None]"
CC1(C)C=CC[C@@H]1CC=O,"[72.2463661879749, None, None, None, None, None, None, 83.7235057979618, None, None, None, None, None, None, None, None, 112.282067897018, 111.958900762014, 85.0732776570139, None, None, 88.0501803530243, None, 88.8803747599971]"
C[C@]12CCC[C@](C)(OC1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 101.52217107404, None, None, 98.8496102430457, None, 96.6683889590239, None, 99.5273199630468, None, 102.760873840016, None, None, 94.5097579990165, None]"
O[C@@H]1CCC[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 102.713183156029, None, 94.1288600360151, None, 96.7769480160352, None, 94.7827244140407, None, None, 107.542492420035, None, None, 94.9571719160283, None, 97.0988601330429, None]"
COC(=O)[C@@H]1CCO1,"[None, 99.6678819790129, None, None, None, None, None, None, 98.3337978450282, None, None, None, 101.005103658025, None, 95.3004193390178, None]"
CCOC(=O)[C@@H]1CCO1,"[90.28975997397, None, 99.6446641459645, None, None, None, None, None, None, 101.480755480002, None, None, 96.1218286200127, None, None, 100.965570590983, None, 95.518164962003, None]"
CC/C(C=O)=C\C(C)C,"[78.1819738190059, None, 96.4023251430179, None, None, 99.3980531089808, 69.1583943989596, None, 99.944613447992, None, None, 89.2349173450293, None, None, None, 79.4024788240277, None, None, None, None, None, None]"
C[C@@H]1CC[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 99.5361050889889, None, None, None, 97.4490101550149, None, 95.9047105059902, None, None, 97.4220272680117, None, 96.6727815220128, None, None]"
CC(C)=C=C1CC1(C)C,"[None, None, None, None, None, None, 87.8933031029923, None, None, 88.1963899500118, None, None, None, None, None, 98.9675819349975, None, None, None, None, None, None, None]"
N[C@@H](CO)[C@@H](O)[C@@H](O)C=O,"[None, None, 95.6882199009661, None, None, None, None, None, None, 99.8711948949633, None, None, 94.2367915839923, None, 106.687197653019, None, 108.063952398967, None, 106.911845875022, 89.8649363809725]"
C=CCC(N)=O,"[None, None, 73.8527892279855, 102.060573796, None, 110.488647175016, None, 106.245431316993, 81.9865608859954, None, 113.225213923991, None]"
O=C/C=C/c1cccnc1,"[None, 97.5619617749437, None, 117.780301754976, None, None, None, None, None, None, 89.6697810820372, 110.823109472028, 103.848346937017, 110.296001912039, 112.455260381045, 106.561695853015, 106.057806126038]"
CC(=O)[C@@H]1CCC=C(C)O1,"[87.2657941030071, None, None, None, None, None, None, 105.434689689006, None, None, 94.3020525200058, None, None, None, 99.4953170040206, None, 84.0203175549971, None, 112.511108682011, 89.5568294620013, None, None]"
CN1CCN(C(=N)N)CC1,"[83.9412514209827, None, None, None, 96.1444189439914, None, 101.578646884004, None, None, None, 92.081925678011, None, None, 94.7507214550145, None, 92.2093100050104, None, 96.6420335809835, 101.458165155987, None, None, None, None, None]"
CCN1CCC(N)=NC1=O,"[83.2164785260291, 92.3850125249948, None, None, None, 108.498816136011, None, None, None, None, 100.531334363044, None, None, 92.4527834970377, None, 88.5772879130489, None, 91.5203051230378, None, 104.803415635031, None]"
CCN(CC)c1cn[nH]c1,"[79.4583271250294, 68.7925566519915, None, None, 98.3381904080171, None, None, None, None, None, 100.316098776017, None, None, 88.9977189430218, None, None, None, None, None, None, 114.775788663, 87.4289464430233, 108.972585431027]"
C=CC/C=C/CO,"[None, 85.5420268799719, 86.3144904590191, None, 97.4427350649951, 81.1180884300123, 109.651550169025, None, 106.57989361404, 74.4759056650174, None, 107.175399655035, 108.07524756101, 80.5319950240295, None, 103.402815547036]"
CN(C)c1cn[nH]c1,"[70.5012636589578, None, 100.034347235015, None, None, None, None, None, None, None, None, None, None, None, 114.909448080019, 89.9571802039893, 111.108626066985]"
Cc1nn(C)c(C)c1N,"[None, None, None, 78.1248704999717, None, 106.967066666919, None, None, None, 90.6028869649999, None, None, None, None, None, None, None, None, 83.8333198730055, None]"
C=C[C@@H]1OCCN1CC,"[None, None, None, None, None, None, 76.5071522979897, 82.373733938981, None, 108.564077072024, None, 107.683054436001, None, 92.3479894940169, None, 89.9722404200226, None, None, None, 98.8201173200131, None, None]"
CCC/C=C(\C)C=O,"[89.9521601319663, None, 101.284972671997, None, 104.187201796981, 96.8578966770092, None, 100.03246470802, None, None, 96.9821434590165, None, 78.8251705440228, None, 106.535967984008, 89.1382809590236, None, None, 90.0073809240052]"
CCC(C=O)=C(C)C,"[77.6542387499829, None, None, None, None, None, None, 100.119688459014, None, None, 88.1003810730045, None, 86.4889379610067, 84.2179828900331, None, None, None, None, None]"
C=C(C)C(=O)OCN(C)C,"[None, None, 100.068860229999, None, None, 90.7999247910374, 83.6758151140108, 83.4260665319994, None, 110.336162488009, None, 88.6381562860022, None, None, 94.4093565590203, None, 93.0501720649919, None, None, None, None, None]"
N#CC1=CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 107.546884982988, 81.1751917490108, None, 98.2421815310098, None, 97.8192404650076, None, None, 104.101233063984]"
COC(=O)N(C)OC,"[91.7863689390438, 98.0595764120428, None, 78.4511751800397, 74.0291192570753, None, 56.8121548240269, 98.3432104800401, None, None, 93.9638251690394, None, None, 97.5017209110601, None, None]"
N[C@@H]1CC(=O)NN1,"[None, None, None, None, None, None, None, 100.381359711995, None, None, 95.9480086270236, None, 79.3629457570205, 76.5171924420001]"
COC1=CCCC(OC)=C1,"[58.8383813849762, 102.202390829999, None, None, None, None, None, 55.5960423820297, None, None, 96.965828225022, None, None, 111.184554656007, 77.6667889300225, None, 81.2824957880252, None, 97.6604806879804, None, None, 113.119792412008]"
CC(C)OC1=CCC=CC1,"[86.5466687889679, None, 62.9717831679916, 101.948877193997, None, None, None, None, None, None, None, None, None, 95.102126495019, None, None, None, 113.672627841003, 74.1207355710224, None, 108.828885869998, 108.753584790045, 77.3436217950181, None]"
C/N=C(\C)N(C)C,"[76.4293411820078, None, 87.0173005390281, 86.1080399980409, None, None, 85.9335924960177, None, None, 95.0839287340293, None, None, 88.8759821970438, None, None, None, None, None]"
C#CC1(C)CCCC1,"[None, 119.391117357976, 74.6139576450255, None, None, None, None, None, 131.271117746016, 101.682813378026, None, None, None, None, None, None, None, None, None, None]"
C#CC1(C)CCCCC1,"[None, 121.808282025973, 77.5224618599946, None, None, None, None, None, None, 131.128673202983, 101.750584349998, None, None, None, None, None, None, 97.4320674119863, None, None, None, None, None]"
CC(C)(C)[C@]1(C)CO1,"[85.538261826017, None, None, None, None, None, None, None, 99.9427309210324, None, None, None, None, None, None, None, None, 98.5797813730135, None, None, 101.877341168035, None]"
CCCCCCN(C)N,"[89.232407309, 87.0637362049822, 86.8673258879788, 86.8823861039764, 78.0056437899874, 61.978436420967, 61.9922416190035, 61.2630761610253, 100.118433441017, None, None, 97.0461493769976, None, 96.8861345820092, None, 97.2833477790051, None, 96.4142478140235, None, 89.1351434140316, None, 88.8916699220042, None, None, 76.6464592960304, None]"
Cn1nnc(N)c1C#N,"[82.4063644070056, None, None, None, None, None, None, None, None, None, None, None, 93.6055175300166, None]"
Cn1nc(N)c(C#N)n1,"[86.9601972199583, None, None, None, None, None, None, None, None, None, None, None, 95.6373916719874, None]"
Cn1nc(N)c(CN)n1,"[81.8547839959714, None, None, 111.756842864025, None, 102.664864963008, 75.766064169006, None, None, 91.6671422290238, None, None, 88.9092401740312, None, 79.0692715450129, None, 97.003478765034, None]"
O=C1COCCOC1,"[None, None, None, None, None, None, None, None, 84.9427557850224, None, 98.2189636980328, None, None, None, None, None]"
OC1COCCOC1,"[99.5668530299826, None, None, None, None, None, None, None, 106.970831721016, 94.293267394028, None, None, None, None, None, None, None, None]"
OC1(O)CCCCC1,"[102.007863040026, None, None, None, None, None, None, None, None, None, 99.05982575805, None, 97.8468508610449, None, 97.6542055980319, None, None, None, None, None]"
CCC1(C(=O)O)COC1,"[89.6898613699865, 83.0583462579647, 93.5929673499769, None, 110.456016706992, None, None, None, None, 100.319863830008, None, None, 97.3774741290171, None, 112.039849423023, None, None, None, None]"
CC1(C(=O)O)COC1,"[84.8423543449905, 93.4078521950163, None, 111.182044620013, None, None, None, None, 100.643658474011, None, None, 112.809802966006, None, None, None, None]"
CC(=O)ON1CCC1=O,"[98.334425353991, None, 68.4537017919553, 67.2946926689566, None, None, None, None, None, 99.0811610639961, None, None, 98.8395700989997, None, 101.339565955001, None]"
CC1=C(O)C(=O)[C@H](O)CO1,"[107.881974788998, None, 113.864018086019, None, None, None, None, None, None, None, 82.4233071499985, None, None, 83.8213972019643, None, 109.007098426011, 96.3552619679941, None]"
O=C1CCc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, 90.2759547760405, None, 88.6205860340466, None, 106.217820921027, 112.763994809014, 112.113895485015]"
CCO[C@H](OO)C(C)C,"[87.6247292510283, 84.0987561800131, None, None, 41.9213662540266, None, 87.977389308994, None, 101.364038806047, None, None, 93.2892529940303, None, None, None, 94.2882473220407, None, None, None, None, None, None]"
CCOO[C@H](C)O,"[88.6456863939832, None, 37.0958220440108, None, None, None, 101.287482708026, None, None, 94.7664091800106, None, None, 102.795386835035, None, None, 104.694229069021]"
COO[C@H](C)O,"[None, 36.9778503520233, None, None, None, 96.5485347400412, None, None, None, 102.773424020055, None, None, 104.733762136064]"
COO[C@H](O)C(C)C,"[None, 35.5465023229988, None, None, None, 88.9261829169884, None, 96.5485347400055, None, None, None, 104.044129745022, 95.6474318159977, None, None, None, None, None, None]"
CCOO[C@H](O)C(C)C,"[88.6714142630253, None, 35.6902018840284, None, None, None, 88.955675840021, None, 101.360901261019, None, None, 94.7450738740287, None, None, 104.067975087033, 95.6901024280326, None, None, None, None, None, None]"
C1C[C@@H]2CCNN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, 93.1198255640301, None, 95.6122913120151, None, None, 95.2113130610287, None, 86.9790224900178, None, 77.3348366690046, 93.6249703090388, None, 97.2375396220138, None]"
Cc1ccnn2nnnc12,"[109.802152329037, None, None, None, None, None, None, None, None, None, None, 88.6751793170158, None, None, 113.766126682017, 109.935811746021]"
C=CN=C=NC,"[None, None, None, None, 64.5731861359792, None, None, None, 92.9234152470266, None, None]"
C=C[C@H](C)[C@](C)(O)C(C)C,"[None, None, None, None, None, None, None, 85.6374082480164, None, 108.879086590014, None, 103.401560529003, None, 98.6513173990113, None, None, 99.3095743399901, None, None, 103.311199233017, 94.1627455220008, None, None, None, None, None, None]"
C=CC1=CCCC1,"[None, 118.991394125022, None, None, None, None, None, 109.628332336012, None, 106.992794536032, 112.614647667035, 77.7954282750188, None, 95.1874677190176, None, 86.973374909032, None]"
C1=CN=CCC=N1,"[None, None, None, None, None, None, None, 106.271786695033, None, None, 84.8298041650222, None, None]"
c1ncc2conc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.187949835003, 103.574753012994, 116.950107348004]"
NC(=O)c1ccncn1,"[None, None, 98.2873621790384, None, None, None, None, None, None, None, None, 115.762232811006, 106.236646191015, 107.632853716021]"
CC1=CN=CN/C1=C/N=O,"[106.552283218038, None, None, None, None, None, None, 62.1648065939959, None, None, 88.3997028660336, None, None, 108.616787828034, 108.100975430016, 59.1220154530449, None]"
C/C(N=O)=C1/C=CN=CN1,"[97.105135223027, 66.1476062169992, None, None, None, None, None, None, None, None, 87.459694384017, None, None, None, 109.027178714032, 107.475348957026, None]"
CC(C)[C@H](N)C(=O)NO,"[87.3693330879954, None, None, None, None, None, 81.8855319370008, 75.5991467749994, None, None, None, 94.3999439240084, None, None, None, None, 98.8916533460109, None, 86.0992548720274, 77.0800680150057]"
CC1=C(O)C(=O)O[C@@H]1C,"[111.333274289024, None, 120.953614768026, None, None, None, None, None, None, 85.0174293560479, None, None, 89.4520354590162, None, 101.969584991016, None, None]"
CO/C=C1\CCOC1=O,"[64.412543832028, 103.643151494, None, None, None, None, None, None, None, 96.7788305430305, None, None, 109.180918419001, 81.6709238590076, None, None, None]"
Nc1cnncc1N,"[107.913977748025, None, None, None, None, None, None, None, 87.520562757006, None, 107.256348316009, None, None, None]"
NC1=CN=NC(=O)[C@@H]1N,"[114.964041363024, None, None, None, None, None, None, None, None, 87.541270554025, None, 110.720825505036, None, 100.162359071049, None]"
C=CN1C[C@H](CC)OC1=O,"[None, 109.788347131001, None, None, None, 91.7882514660034, None, None, None, None, 111.278681006019, None, 111.243540502001, 92.5720102070221, None, None, 98.4147465060022, None, 100.518156674006, None, None]"
CC(=O)O[C@H](C#N)C(C)C,"[96.6853317019812, None, 100.985650879039, None, None, None, None, 90.5075055970267, None, 97.3015455400305, None, None, None, 96.8848795640481, None, None, None, None, None, None]"
CC(C)=CN=C=O,"[102.336677756016, None, None, 108.912972076035, None, None, None, None, None, None, None, None, 106.224096011011]"
O=C(O)Cn1cncn1,"[None, 112.09381519703, 85.8639389970152, 91.0641060800125, None, None, None, None, None, None, 87.211200820038, None, None, 116.642627938031]"
CC(=O)N1C=CN(C)C1,"[89.2179746020364, None, 67.9993852760323, None, None, None, 57.7433781800299, None, None, 97.4841506590332, None, None, 101.942602104013, 102.410096309009, None, None, None, 80.5056396460247, None]"
C=CCCC[C@H](O)C=C,"[None, 99.3522449519894, 73.5377797100317, 89.5681246240085, None, None, None, None, 109.564326418031, None, 104.888756859029, 83.1210971580203, None, 95.2056654800073, None, 98.1656254330248, None, None, 104.401182366012, 107.497939281005, 109.49404541003, None]"
OCC1=CC=CC=CN1,"[68.8032243050003, 92.845604131009, None, None, None, None, None, None, None, None, 69.0316375809943, None, 106.256726479, 105.373821316017, 105.504970697007, 106.966439157991, 101.968329973019, 70.1354259120254]"
CCCc1ccnc(N)n1,"[None, None, None, None, None, None, None, 112.562564420023, None, None, 99.8598997330275, None, None, 97.0361092329873, None, 87.7565061410167, None, 114.384850556024, 104.988530790027, 106.066591252016, None]"
Cc1ccnc(NC#N)n1,"[101.849730771997, None, None, None, None, None, None, None, None, None, 92.4057203220495, None, None, 114.854227288016, 106.385993332994, None]"
Cc1nc(N)cc(NN)n1,"[100.463563390966, None, None, 108.931169837025, None, None, 87.9874294530043, 67.9855800780314, None, None, 93.1449259240024, None, None, None, None, 113.426644313018, 74.7369494090004, 81.1532289339949, None]"
COc1nncc(C)n1,"[None, None, None, None, None, None, 100.212559790958, None, None, None, None, None, 109.002705862987, 91.7449533450057, None, None]"
Cn1cnc(NN)nc1=O,"[103.177539815998, None, None, None, 97.0624646109921, 81.1965270549926, None, None, None, None, 94.9088537230076, None, None, 105.797389891018, 81.0710252550241, 84.0680082390194, None]"
COc1nccnn1,"[74.4564528859595, 109.002705863022, None, None, None, None, None, None, None, None, None, 104.719956937992, 109.993542574018]"
COc1nnc(C)c(C)n1,"[75.9241964369991, 108.230869792974, None, None, None, 103.323121903951, None, 99.8429569899633, None, None, None, None, None, 91.1927454250087, None, None, 91.9319510269972, None, None]"
C=CCN1CCCCC1=O,"[None, 93.0771549519951, 80.3249170540173, None, None, None, None, None, None, None, 109.336540651036, None, 107.504214371025, 82.6692906780195, None, 89.8843891600304, None, 97.7596271100154, None, 97.3969269080394, None, 92.3021813370256, None]"
CC(=O)N(C)CC#N,"[87.9108733549836, None, 93.1217080910253, None, 81.4042325340032, None, None, 98.0595764120428, None, None, 92.8575268020146, None, None, 82.7270215060164, None]"
C1=CC(=C2CCCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 112.588292288994, 112.800390330994, 79.320902653984, None, 96.8189911190004, None, None, None, None, None, 82.9899477769947, None, 77.5613674180033, None]"
O=C1C=CCC1=O,"[None, None, None, None, None, None, None, 114.302646877018, 109.512870680019, 83.0112830830121, None]"
CCOCCOCCCN,"[87.6818325699912, 85.5037488309972, 85.6807063689784, 82.4860580500184, 84.630256302991, 85.0858278369822, 86.1569856999887, 82.1773236220132, 86.6094196890235, None, None, None, 93.8653062560028, None, 94.7921370490169, None, 94.9232864300068, None, 93.8985642330258, None, 98.8652979680417, None, 90.4918178720306, None, 99.8021689050306, None]"
CC(=O)NN=C1CCCC1,"[91.5146575420164, None, 86.0289738639552, 73.4637336480046, None, None, None, None, None, None, 97.1917314649867, None, None, 95.9856591669998, 83.2233811250117, None, 97.0913300250262, None, None, None, None, None]"
C=CCC(=C)C(N)=O,"[None, 87.3141122959922, None, None, 95.3788579640337, 100.520666710036, None, 109.493417901032, None, 106.38599333303, 78.6795884560337, None, 108.310563436022, None, 110.717060451046, None]"
C=CCC(=C)C#N,"[None, 87.3699605969938, 82.0273489709995, None, None, None, 109.96216712399, None, 106.722965666, 75.8520329020029, None, 111.542234785996, None]"
CCCN[C@H](C)C#N,"[89.5882049120291, 82.74145421298, 86.5711416400132, None, None, None, None, 99.2643936920329, None, None, 97.2657775270138, None, 92.4860414740251, None, 97.5732569370222, None, 102.063083832029, None, None]"
C[C@@H]1CC(N)=NO1,"[None, None, None, 109.981619903012, None, None, None, None, None, None, None, 84.4313359500295, None, 84.7513655400062, None]"
NNC(=O)N=C(N)N,"[81.3508942690309, None, None, 101.806432651035, None, 107.17728218203, None, 82.6937635290291, None, 83.1995357830362, 116.091675036031, None, None, None]"
CN(C)CC(=O)NC(N)=O,"[79.6898779459798, None, 78.6281327180209, 83.6300069570195, None, None, 107.570730325, 108.060814854011, None, 93.1963816620151, None, None, None, None, None, 85.8407211640025, None, 120.193701368983, None, None]"
C=CCNC(=O)NO,"[None, None, None, 100.222599935004, None, 79.4250691480064, 69.3372344640075, 111.846576651012, None, 107.512999497038, None, None, 103.286098873009, 88.1988999860412, 71.9219440350093]"
CC(C)(CO)OO,"[88.8094662429621, None, 85.2678054469865, 97.0687397009762, 73.5371522009976, 43.9996760619871, None, None, None, None, None, None, 94.1790607559953, None, 103.878467369012, None]"
CC1=C(C)[C@H](C)CC1=O,"[108.764879951981, None, 105.512500804988, None, None, None, None, None, None, 89.110670563022, None, None, None, None, None, None, 100.356259352023, None, None, 91.9332060450297, None]"
CCO[C@H](C)n1cccn1,"[88.7398127439596, 87.5337404459727, None, None, None, None, None, None, None, None, 101.38662912999, None, None, 94.7450738739931, None, None, 101.75372189499, None, None, 117.947219149019, 118.857107199004, 115.481108779003]"
COC1CNCCNC1,"[81.5642473290273, 86.1256102499966, None, None, None, None, None, None, None, 93.7856126130256, None, None, 92.5895804590134, None, None, None, None, None, None, None, None, None, None]"
OC[C@@H]1CNCCN1,"[99.2581186020131, None, None, None, None, None, None, None, 109.227981594024, 92.8430940950154, None, None, 91.4261787730258, None, 94.3397030600178, 95.0500432480078, None, 92.5462823380157, None, 98.9663269170007]"
CC(C)C1OCC(O)CO1,"[89.7808501750421, None, 89.5813023130109, None, None, None, 99.9810089700428, None, None, None, None, None, None, 96.8145985560472, None, None, None, 94.9408566820338, None, None, 98.094089407027, 105.91975414603, None, None]"
CC(C)OC(=N)N,"[89.3302987130382, None, None, 104.786472892002, None, 107.92590041903, None, None, None, 95.9091030690148, None, None, None, 100.285350835023, 102.450884394013, None]"
C[C@@H]1C[C@H](N)[C@H](C)C[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, 99.0002124030221, None, None, None, 97.5236837260404, None, None, 102.347972918024, None, None, None, None, None, None, None, None, None, None]"
N/N=C(/N)c1ccccc1,"[65.2107352800103, None, 97.492935785011, 108.671381111003, None, None, None, None, None, None, 82.3040804400142, None, 83.8690878860223, None, 111.498309156035, 111.02014729803, 111.176397039028, None, None]"
CC(C)[C@H](C#N)CO,"[89.2587626870048, None, None, None, None, None, 95.5871909519715, None, None, None, 95.3267747169869, None, None, None, None, 93.9249196109949, None, 102.95477412099]"
C/C=C/C=C(C)C,"[102.223098627018, None, 115.259598101991, None, 98.3777234750243, None, 80.7440930660291, None, None, 106.977106811036, 105.725226356022, 99.9728513530277, 81.4864362130097, None, None, None, None, None]"
C/C=C/C(C)=C/C,"[100.981885824977, None, 112.208021834991, None, None, 101.328898301993, 82.5569665670178, None, None, 105.890261222998, 100.869561714011, 89.4206600089884, None, None, None, 80.5087771910168, None, None]"
O=C/C=C/c1ccccn1,"[None, 96.3182389370162, None, 111.893012317002, None, None, None, None, None, None, 88.1273639600077, None, 110.711412870024, 110.858877485009, 109.487142811012, 112.663593369018, 105.841943030013]"
N#CCc1ncn[nH]1,"[None, None, 101.881733730988, None, None, None, None, None, 84.4871842509955, None, 117.118279760007, 111.070975527008]"
C=C(C)C(O)(CC)CC,"[None, 100.045642396987, 92.7339075290057, 86.8271653119375, 71.0766894119675, None, None, None, 110.933551055999, None, 89.9163921190209, None, None, 105.727108883017, None, None, None, None, None, None, None, None, None, None]"
CC1=NC=C/C(=C/N=O)N1,"[104.627085606012, None, None, None, None, None, 68.8666027139829, None, None, None, 92.9227877379925, None, None, 107.930292982019, 115.188062075994, None, 66.1846292480127]"
CC1=CC=N/C(=C/N=O)N1,"[107.413853074968, None, None, None, None, None, 71.2712172019757, None, None, None, 89.7890077919859, None, None, 116.540343971004, 104.26062035001, None, 60.7140057859848]"
CC1COC(C(C)C)OC1,"[91.3697029630613, None, None, None, 87.2482238510158, 89.7538672880746, None, None, None, None, 101.248577150017, None, None, 97.7608821280479, None, None, 94.338448042021, 96.7612602910391, None, None, None, None, None, None, None, None]"
CO[C@H](C)OOC(C)(C)C,"[84.1552319899775, None, None, None, 35.3218541009953, None, 86.5385111720242, None, None, 96.4550358990275, None, None, None, 100.606635443033, None, None, 102.06684888602, None, None, None, None, None, None, None, None]"
Oc1cccc(C2CC2)c1,"[111.541607276997, None, None, None, None, 109.513498188981, None, None, None, None, None, 87.452164276036, 112.043614477014, 110.78985149504, 110.019897952023, None, None, None, None, None, 109.944596872034]"
C[C@H](C(=O)O)N(C)N,"[None, None, None, 111.184554656007, None, 64.6535072880261, 63.0339065590131, None, None, None, None, None, 90.9216615370154, None, None, 76.5768057970279, None]"
CCN(C)C=O,"[83.1361573740179, 96.2830984329979, 94.0410087760228, 95.8519997500163, None, 100.528824327015, None, None, None, None, 92.0894557860276, None, None, 93.0068739440299]"
c1cc(C2OCCO2)co1,"[None, None, 104.665363655023, None, None, None, None, None, None, None, None, 117.778419228017, 118.873422432999, 85.3857771390096, None, None, None, None, None]"
CC[C@]1(C)N=NC(=O)O1,"[92.1459315960277, None, None, None, None, None, None, None, None, 100.052544996005, None, None, 98.289244705998, None, 103.32186688599, None, None]"
CC1(C)N=NC(=O)O1,"[67.1735834320127, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)N1CCCC1,"[None, 110.868290119985, 100.452895737993, None, None, None, None, None, 110.908450695991, 91.3301698960185, None, 97.5148985999912, None, None, None, None, None]"
C[C@H](CO)[C@@H]1CCCCN1,"[None, None, 94.1263499999857, None, None, None, None, None, None, None, 99.0083700200015, None, None, None, 87.6335143770062, None, 102.907710946002, None, 97.427047339999, None, 94.042263793984, None, 95.0387480860007, None, 87.9014607200074, None, 90.385768851013]"
CC(C)C(C)(C)OO,"[86.0998823810259, None, 82.4333472940088, 86.7832396820127, None, 71.0384113630285, 44.2908402380011, None, None, None, 93.9280571560227, None, None, None, None, None, None, None, None, None, None]"
CCC[C@](C)(O)C(=O)O,"[91.3671929269963, 92.2789635039772, None, None, None, None, None, 112.250064937992, None, None, None, 99.0560607040238, None, 100.550159633033, None, 104.226107355026, None, None, 106.98338190102, None]"
CC[C@H](O)[C@H](C)C(=O)O,"[89.8442285840248, None, None, None, None, None, None, 110.92915849301, 98.8922808550093, None, None, 96.9080973970251, None, None, 104.994805880011, None, 100.523176746029, None, None, None]"
C/C=C/C#CN(CC)CC,"[103.1624796, None, 115.962408182, None, 109.782072040981, 62.8387512599708, 81.5987603240115, None, None, 80.7158551609934, None, None, 107.525549677007, 97.4414800469982, 90.3939264679924, None, 99.9251606690054, None, None, None, None, None, None, None]"
CC(=O)NC(=O)N(C)N=O,"[91.6520820129548, None, None, None, None, 75.7441013539544, 79.346003013992, None, None, 96.68407668402, None, None, 116.919986916008, 93.6908587540152, None, None]"
C#CCOCCCCCC,"[None, 117.852465289901, 72.5827110120175, 85.9430051309939, 86.1569856999887, 87.4207888260082, 87.5136601579877, 87.6818325699912, 89.2298972730064, 131.723551735015, 81.2950459680292, None, 93.8119679910304, None, 96.9539055540165, None, 96.9488854820291, None, 96.9639456980268, None, 97.0436393410039, None, 100.104000734018, None, None]"
NCCC[C@H](N)C(N)=O,"[88.4040954290225, 81.9520478910112, 90.1159399810165, None, None, None, 102.535598109049, None, 100.660601217039, None, 91.1193268720157, None, 96.7223547330304, None, 96.2153274610264, None, None, 101.792627453035, None, 114.08992132602, None]"
CC/C=N/C(C)C,"[79.3340803429864, 88.9136327369844, None, 75.0569789990128, 76.0923688490026, None, 100.469210972023, None, None, 86.2699373200246, None, 95.7264979500121, 82.9748875610327, None, None, None, None, None, None]"
CCCCc1ccncn1,"[89.3735968340359, 87.9654666380241, 79.6221069740083, 98.727873497032, None, None, None, None, None, None, 100.452895738028, None, None, 97.1421582540406, None, 97.5676093560365, None, 87.4622044200463, None, 113.128577538021, 105.402059221017, 106.70100285102]"
C[C@@H]1COCCN1NC=O,"[None, None, None, None, None, None, None, 80.3186419640332, None, None, 104.318978687005, None, None, None, 99.4771192430308, None, 95.870197511006, None, 93.8584036570202, None, 89.0749025500053, 94.5373683950181]"
CCN(CC)CNC=O,"[82.2971778410316, None, None, None, 73.0727955409929, None, 98.9820146419968, None, 99.2989066870171, None, None, 92.1214587450182, None, None, None, None, None, None, 89.6164428170292, None, 107.596458194042, 92.9711059310132]"
O=CNCN1CCCC1,"[None, 100.056310049995, None, 73.8803996240228, None, None, None, None, None, 92.9052174860012, 109.564326418031, None, None, 90.8846385060019, None, 95.9762465320236, None, None, None, None, None]"
O=CNCN1CCCCC1,"[None, 99.3604025690045, None, None, None, None, None, None, None, None, 92.9202777020345, 107.937195581037, 92.2149575860318, None, 92.081925678011, None, 98.7209708980138, None, 97.8129653750234, None, None, None, None, None]"
CN(C)CNC=O,"[80.0883461609725, None, 75.8099897990021, None, 99.3371847360275, None, 93.1737913380365, None, None, None, None, None, 92.3768549080154, None, 107.951000779038, 92.9447505530441]"
CC(C)=CC[C@H](O)C(C)C,"[98.0896968440024, None, None, 100.874581786034, None, None, None, 88.3281668400358, None, 87.6328868680077, None, None, None, None, None, 106.485139755029, 84.3033241140317, None, None, 104.586297521008, 96.1902271010184, None, None, None, None, None, None]"
CCCC/C=C/O,"[89.0083865959592, 87.7646637579961, 73.5176994220111, 100.531961871972, None, 109.669120421016, 100.125336040035, None, None, 96.8748394200377, None, 97.4916807670142, None, 83.826417274023, None, 107.949118252007, 107.628461153032, 80.8702223750317]"
C[C@@H]1NN=C[C@@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.161353398988, None, None, None, 93.4204023750559, 104.089937902013, None, 105.427787090024, None, 106.34771528402]"
O[C@@H]1C=NNC[C@H]1O,"[None, None, None, None, None, None, None, None, 104.442597960014, None, 103.911097837001, 93.3225109710177, 89.1502036300292, None, None, 105.270909840028]"
CCN(CC)C1=CN1,"[81.6269982289758, 52.880810938965, None, None, None, None, None, None, 100.319236321009, None, None, 90.4943279080242, None, None, None, None, None, None, 86.0145411569916, 58.8402639120072]"
NC1=NCC[C@H](C(=O)O)N1,"[103.424150853017, None, None, None, None, None, None, 109.178408383007, None, None, 95.0387480860007, None, 81.5918577249932, None, 96.577400154004, None, None, None, 91.5679958070244]"
CCC[C@H](C)C(=O)OCC,"[89.2669203039842, 88.6663941910023, None, None, None, None, 100.223227444002, 94.7174634779914, 90.0186760860124, 99.7557332390408, None, None, 97.1634935600223, None, 98.4191390690268, None, None, 100.370692059022, None, None, 96.0226821980134, None, 101.483893025029, None, None]"
C=CC(=O)OOCC,"[None, None, None, None, 40.5935572099547, None, 90.8714608169995, 110.922883403026, None, 111.128706355005, None, None, 101.767527093027, None, None]"
OCC=C1CC1,"[81.0371397690026, 94.8492403680154, None, None, None, None, 103.152439456026, 80.4629690340255, None, None, 96.815853574044, None, None, None]"
CO/C=C(/C)C#N,"[62.4816986390162, 101.884243766982, None, None, None, None, 96.805813429998, None, None, 107.435815890019, 88.0420227359378, None, None]"
CC(C)/C=C/C=C/C(C)C,"[68.5327679259697, None, 98.4913026039872, None, 115.279678390012, None, None, None, None, None, None, None, 76.7261529390075, None, None, None, 107.292743837988, None, None, None, None, None, None, None, None, None, None]"
Cc1cnc(C(N)=O)o1,"[115.247047922059, None, None, None, 107.114531282046, None, None, None, None, 88.2710635210373, None, None, 117.582636420047, None, None]"
O=N/C=C1/NC=CO1,"[None, 65.6801120119667, None, None, None, None, None, None, None, 69.7288000800176, 104.69862163201, 121.46252456699]"
Cc1cnc(C#N)o1,"[116.047121897001, None, None, None, None, None, None, None, 88.1725446080007, None, None, 117.988007233987]"
C=CCCCC(OC)OC,"[None, 99.2756888540044, 74.4357450890118, 89.1809515709516, 87.4496542400423, 88.8433517290192, None, None, None, 109.46580750503, None, 105.450377414038, 83.4153988790263, None, 96.9037048340362, None, 97.837438226033, None, 94.5254457240125, None, None, None, None, None, None]"
CCCCc1ccn[nH]1,"[88.2861237370349, 87.3894133759804, 76.9602137959873, 109.305165200972, None, None, None, None, None, 98.1518202350239, None, None, 95.9260458120077, None, 96.8302862810432, None, 86.8365779470207, None, 119.008964377013, 115.139743883009, 106.230371101031]"
CCOCCCC(=O)OC,"[87.432083988051, 87.8682027429843, 86.9106240090121, 86.9802775080146, 87.1371547580109, 94.8799883090091, None, 101.164490944015, 95.223863240997, 101.297522852036, None, None, 93.7467070550168, None, 94.3252703530186, None, 98.7285010060304, None, 92.9598107690417, None, 98.1530752530208, None, None]"
COCCCCC(C)=O,"[86.2467194869762, 88.2497282150198, 89.0284668840155, 92.0706305160038, 86.1331403580132, 87.2149658739571, 87.6084140170339, None, 97.7075438630042, None, None, 93.8960541970321, None, 98.4367093210181, None, 97.6692658140295, None, 92.581422842034, None, 95.3863880720147, None, None]"
COCCCC(=O)OC,"[86.5134108119806, 86.7048010569967, 87.0518135339767, 87.0856990199981, 94.8178649180233, None, 101.146920692024, 95.2219807140374, 95.2470810740454, None, None, 94.3604108570368, None, 98.8853782560267, None, 92.9441230440457, None, 98.1311124380049, None, None]"
CCCC(C)(O)O,"[87.7941566810286, 89.0836876760188, 87.3059546790128, 88.9431256600527, 101.573626812017, None, 100.146671346017, None, None, 95.69512250002, None, 98.3268952460456, None, 101.313210577032, None, None, None, None]"
C/C=C(\C)c1ccccn1,"[99.4720991710079, None, 98.8797306750053, 107.652306495008, None, None, None, None, None, None, 81.5604822750011, None, None, 104.361021790006, 87.1246045780069, None, None, 110.049390875019, 110.143517225031, 112.551269258016, 105.435944707003]"
CCC(=O)OCCN(C)C,"[86.7280188900094, 93.7272542759946, None, 100.872071749969, 93.747962072978, 79.4382468370087, 79.3064699469848, 78.7768523509665, None, 100.548277106002, None, None, 91.889280414998, None, 95.6932399730247, None, 88.7956610449969, None, 91.9332060450297, None, None, None, None, None]"
CC1(CCCO)OCCO1,"[86.4788978169607, 86.2235016540348, 91.9658365130187, 87.2319086170213, 97.6309877650191, None, None, None, None, None, 101.094209936014, None, None, 96.5115117090276, None, 95.8369395340186, None, 93.4166373209941, None, 105.553916399026, None, None, None, None]"
CCCC#CC(C)(C)C,"[None, 77.4810462659564, 123.945577679998, None, 120.055649388975, 76.0365205479652, None, None, 100.489918769006, None, None, 98.4367093210181, None, 88.0922234560251, None, 101.606884789004, None, None, None, None, None, None, None, None]"
CCC#CC(C)(C)OC,"[78.953182379985, 123.634333215999, None, 117.186678241013, 73.2190051379805, None, None, None, 101.763762039036, None, None, 87.3348200930112, None, None, None, None, None, None, None, 94.7111883880073, None, None]"
C=C1CC(C)(C)OC1=O,"[None, None, None, None, None, None, None, None, None, 110.556418147023, None, 82.9140191880437, None, None, None, None, None, None, None]"
C[C@H](O)CCC(C)(C)O,"[None, None, None, 91.4839096010227, 84.9986040859884, 84.7927811340087, None, 99.0271952899897, 101.233516934019, None, None, None, 104.286975728015, 96.4412307010267, None, 96.7662803630265, None, None, None, None, None, None, None, 104.711799321012]"
CN(C)/C(N)=N/O,"[None, None, 98.004983129038, 105.958659703968, None, 66.3653518400201, 90.4792676920266, None, None, None, None, None, 83.6143192320234, None, 79.4464044540238]"
N/C(=N/O)N1CCOCC1,"[100.613538042015, None, 60.8225648429961, 92.8230138069947, None, None, None, None, None, None, 86.0565842600282, None, 80.8175116190221, 91.5811734960268, None, 95.5012222190458, None, None, None, None, None]"
CC(C)C[C@@H]1CC[C@H](C)C1,"[87.2017881849904, None, None, None, None, None, None, None, None, None, None, None, None, 94.76264412602, None, None, None, 97.4872882040252, None, None, 94.8266500440011, None, 94.8423377689972, None, None, 100.168006651999, None, None, 95.6160563660056, None]"
O=CN1CCCNCC1,"[None, 98.3438379889672, None, None, None, None, None, None, None, 93.0564471550118, 90.7258787290104, None, 99.351617442991, None, 89.0002289790155, None, 95.3606602030083, 89.3654392169852, None, 99.2581186020131, None]"
NNC(=O)N1CCOCC1,"[79.2506216459831, 77.086970614024, None, 92.1597367939929, None, None, None, None, None, None, 83.4800323060058, None, 75.7397087910369, 91.374723035013, None, 95.5539329750197, None, None, None, None, None]"
CNc1ccccc1CO,"[75.9235689280007, 104.537979328023, None, None, None, None, None, None, 86.2667997749968, None, 90.6982683330444, None, None, 89.9954582530353, 110.730238140013, 110.505589918009, 112.226847105051, 110.475469486049, 85.0142918110201, None, 104.389887204005]"
C=CCC1=CC=CC1,"[None, 80.8570446859936, 92.1063985289848, None, None, None, None, None, 109.622684755027, None, 106.133107206027, 72.7163704290011, None, 114.160202334021, 113.789344515029, 114.574358274009, 80.4516738720183, None]"
NC(=O)c1ccon1,"[107.080018287026, None, 106.150049949019, None, None, None, None, None, None, None, 122.006574870043, 118.118529106014]"
O=C1CC(C2CCC2)=NO1,"[None, None, None, 106.366540554044, None, None, None, None, None, None, None, 82.878251175027, None, 84.5160496650296, None, None, 98.854630315033, None, None, None]"
CC1=NOC(=O)[C@@H]1C(C)C,"[106.315084815959, None, None, None, None, None, None, 88.4963392520036, None, None, 89.3641841989883, None, None, None, 94.7682917070058, None, None, None, None, None, None]"
CC(C)C1=NOC(=O)C1,"[75.2577818790408, None, 103.30617916103, None, None, None, None, None, None, None, None, None, 81.5479320950328, None, None, None, 83.0614838030281, None]"
CC[C@@H]1C(=O)ON=C1C,"[91.8459822940359, None, None, None, None, None, None, 107.470956394037, None, 100.508116530032, None, None, 98.101619515008, None, None, 89.437602752017, None, None]"
NCCNO,"[85.8262884570032, 76.2467360630052, 69.5097994389998, 61.8121465359945, 98.3444654980013, None, 88.7824833559945, None, 91.0176704140227, None, 78.3997194419912, 70.677593688012]"
C#Cc1cccc(CC)c1,"[None, 138.462998395014, None, None, None, None, 101.12433036801, 79.1037845400328, None, None, 129.370392985035, 112.61653019403, 111.081015671019, 110.843189760013, 87.0831889840401, None, 100.207539719042, None, None, None]"
CC(C)(C)Cc1ccn[nH]1,"[87.1923755499785, None, None, 74.8260556869537, 110.744043338013, None, None, None, None, None, 100.017404491987, None, None, None, None, None, None, None, None, 89.9402374609964, None, 118.762353339994, 115.186179548998, 106.781951511994]"
CCC(=N)c1cccnc1,"[82.0574694030304, 87.1045242899863, None, None, None, None, None, None, None, None, 100.471093499018, None, None, 88.9694810380218, None, 90.5771590960291, 109.439452127026, 112.008473973031, 106.184562944004, 103.73414029902]"
CON(CCO)CCO,"[51.9665303259905, 53.9262409330008, 71.2774922919956, 84.5580927679948, 97.1703961590049, None, None, None, 95.6963775180168, None, None, 96.3860099090235, None, 93.8483635130099, None, 107.642893859996, None, None, None, None, None]"
O=C=N/C=C/c1ccco1,"[None, None, 109.311440291028, None, 129.015850400003, None, None, None, None, None, 106.768773823027, None, 118.59669096402, 118.573473131007, 118.002439941022]"
CC1=CC=CN2ONC=C12,"[105.519403404042, None, None, None, None, None, None, None, None, None, None, 82.7809872800229, None, None, 110.976221668034, 114.801516532042, 94.759506581028, 51.1972042920424, None]"
CC[C@@H]1CCCCC(=O)O1,"[91.255496324993, None, None, None, None, None, None, None, None, None, 100.341826645024, None, None, 98.4931851310182, None, None, 97.5644718110087, None, 97.3473536970219, None, 96.985908513007, None, 94.2123187330184, None]"
COC(=O)c1c[nH][nH]c1=O,"[93.0727623890062, 100.478623606928, None, None, None, None, None, None, None, None, 97.8888939639744, None, None, 116.835273201008, 74.0768099409549, 81.7970531680102]"
CNCCN(C)N=O,"[81.7230071060545, 82.9999879210407, 72.4440315230109, 70.3406213550424, 69.5631377040078, 46.0742208159929, None, 92.1911122440207, None, None, 91.9557963690441, 87.292776990046, None, 88.3526396910454, None, 90.8457329480288, None, None]"
C[C@H](C#N)/C=C/C#N,"[None, None, None, None, None, None, None, 102.211803465011, None, None, None, 108.953132652005, 105.766014441026]"
O=COc1ccco1,"[None, 58.8139085340024, 112.285832951009, None, None, None, None, None, 100.003599294021, 119.36978205203, 118.348824909039, 118.934918315022]"
CC[C@H](C)[C@H](O)CO,"[87.5174252120139, None, None, None, None, None, 96.1651267410104, 99.1784249590359, None, None, 95.1140491660246, None, None, 99.026567781027, None, None, None, 103.412855691046, 92.6692741020262, None, 102.638509585039]"
CCCCCC/C=C/C#N,"[89.3779893969892, 87.7502310509968, 87.7929016629961, None, 72.292174345002, 103.600480882, None, None, None, None, None, None, 97.1371381820176, None, 97.4408525380355, None, 96.6363860000334, None, 97.0260690890126, None, 80.7246402870425, None, 108.070227489023, 105.636120078033]"
CO/N=N/OC,"[68.7862815620431, None, None, None, None, None, None, None, None, None, None]"
N#CCN1CCCC1,"[None, None, 70.2697128380074, None, None, None, None, None, 77.4076277129635, None, 90.144805395015, None, 96.1833245020358, None, None, None, None, None]"
C1CCC2(CC1)OC21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 100.694486703025, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC=C(C)C,"[83.4712471799923, 67.6360575650222, 91.3929207960384, None, 97.2984079950384, None, 91.2335335100128, None, None, 93.4279324830369, 76.3785129530292, None, 107.499821808036, 87.2984245710318, None, None, None, None, None]"
CCCCN(C)C[C@H](C)N,"[89.81787320602, 86.9595697110312, 80.989449085016, 78.3181432720188, 78.1769537470186, 80.0067699910358, None, None, None, 100.011129402038, None, None, 97.6347528190453, None, 96.7982833220527, None, 91.5497980460347, None, 91.8051942090676, None, None, 95.667512104054, None, None, 100.612910533052, None, None, 100.259622966053, None]"
CCCCN(C)C[C@H](C)O,"[89.8925467769741, 87.1641376449784, 81.0547100209939, 78.621230118967, 78.5063959720429, 82.1509682440084, None, None, None, 100.069487739033, None, None, 97.7257416240296, None, 96.99092858503, None, 91.4682218760266, None, 91.8183718980343, None, None, 92.7640279610366, None, None, 101.370313896031, None, None, 107.256975825007]"
CN(C)C(=O)CCO,"[92.6755491920103, None, 96.4431132279863, None, 88.586073038991, 87.5990013819863, 99.1815625039923, 91.342092567024, None, None, None, None, None, 97.8524984420306, None, None, None, 108.031321931014]"
CCN(N=O)C(=N)N,"[90.9674696940068, None, None, None, 82.3172581290166, None, 108.512621334011, 101.38851165702, None, None, 96.5020990740157, None, 100.260250475015, 103.399050493009, None]"
O=C1C[C@@H]2CCCN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 89.4445053509996, None, None, 97.5086235100071, None, 96.2824709239995, None, 96.7951457769893, None, 82.4791554510002, None, 99.3447148440084, None]"
COC(=O)NCCN,"[92.0631004080228, 100.832538682997, None, 103.939335742001, 99.3346746999981, 77.2350627380068, None, 97.9133668150196, None, None, 107.504214371025, 90.5708840060093, None, 89.0843151850172, None, 98.0652239930286, None]"
c1cc2nncn2[nH]1,"[None, None, None, None, None, None, None, None, None, 117.379951013024, 120.440312406038, 118.627438905013, 74.6704334550256]"
C/C=C(C)/C=C/C(C)=O,"[102.207410901986, None, 100.020542037014, 112.984877976956, None, 96.6451711259755, None, None, 79.3503955770165, None, None, 106.707905450002, 89.9760054740131, None, None, 109.04600398402, 109.451374797995, 94.5750189349944, None, None]"
C/C=C/C(C)=C/C(C)=O,"[101.655830490988, None, 109.810309945981, 99.2618836560392, None, 96.1795594480097, 81.9150248600334, None, 81.2492378110378, None, None, 105.50622571504, None, 88.1700345720427, None, None, 108.183179109023, 94.6314947450302, None, None]"
N#Cc1ccnc(C#N)c1,"[None, None, None, None, None, None, None, None, None, None, 114.807164112992, 107.850599339006, 115.651791227]"
Cn1cc(CO)cc1CO,"[78.1713061659615, None, None, 105.125327752003, 84.5957433080068, None, None, 107.798516091995, 82.0147987909955, None, 92.8255238430241, None, None, 117.758338939996, 85.5803049290179, None, 104.646538384999, 117.731983561991, 83.94062391202, None, 105.79676238202]"
O=Cc1ccoc1C(=O)O,"[None, 102.518655365985, None, None, None, None, 109.903181277961, None, None, None, 92.924042756025, 118.23085321698, 118.786198682005, 112.205511798998]"
CC(=O)Oc1ccn(C)n1,"[95.8432146240028, None, None, 109.288222457944, None, None, None, 94.6001192950024, None, None, 97.0047337829951, None, None, 119.420610281008, 117.836777565012, 93.3394537140106, None, None]"
C1C[C@H]2CC3C[C@H]2CCC13,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.0017250550228, None, 95.2169606420144, None, None, 99.9816364790412, None, None, 99.9916766230158, None, None, 95.2150781150192, None, 95.0425131400269, None, None]"
CNN(C)c1ccccc1,"[63.166938467034, 55.2596975580228, 58.7517851429809, 78.8866664260102, None, None, None, None, None, None, 91.9614439500298, None, None, 78.2873953310251, 90.0701318240252, None, None, 109.686690673008, 110.460409270016, 112.021024153, None, None]"
COc1c[nH]cc1C,"[59.0479693910178, None, None, None, None, None, 110.644896916014, None, 96.2655281810066, None, None, 117.293354770993, 90.3763562160367, 117.836777565012, 89.8115981160358, None, None]"
CC(C)C1=NNC(=O)C1,"[72.1817327609954, None, 102.223098627018, None, None, None, None, None, None, None, None, None, 78.8885489530055, None, None, None, None, 78.0828273970066, None]"
CCCc1cc(=O)[nH][nH]1,"[89.2198571290317, 78.5227112060017, 107.848716812011, None, None, None, None, None, None, 100.349356753005, None, None, 96.6847041930184, None, 87.8939306120264, None, 119.809038352026, 80.7899012230205, 72.9579613939975]"
CC(C)(C)C1=NNC(=O)C1,"[70.2289247529677, None, None, 100.890897020028, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.095215608004, None, None]"
CC[C@@H]1C(=O)NN=C1C,"[91.2335335099771, None, None, None, None, None, None, 107.317216688962, None, 100.373829604014, None, None, 97.7495869660051, None, None, 100.053800014002, 85.860173942989, None, None]"
NC1=NC=NC1,"[115.368157159003, None, None, None, None, None, 97.9811377869912, None, 110.718315469007, 75.1743231820019, None]"
Oc1cc[nH]c1,"[113.503827919966, None, None, None, None, None, 78.7429668650163, 118.104723908013, 117.875683123021, 89.6026376189927, 115.029929808001]"
CCC=C=C(C)C,"[77.6065480660319, None, None, None, None, None, 100.373829604014, None, None, 85.7265145260411, None, None, 89.8216382600462, None, None, None, None, None]"
Oc1ccc[nH]1,"[116.837783237002, None, None, None, None, None, 67.8989838360004, 118.436676168996, 117.379951013024, 118.549627788996, 80.4159058590016]"
Oc1ccoc1,"[113.88974595499, None, None, None, None, None, 80.2012977810441, 118.664461936027, 117.430779242038, 118.678894643026]"
CCOC(=O)CC(C)=N,"[90.4002015580122, 95.8212518089869, 100.663738761996, None, None, 87.2789717920095, None, None, 101.526563637029, None, None, 96.2492129470478, None, 88.1838397700078, None, 92.8274063700193, None, None, 90.1435503770538]"
CN(C)NC1=CC(=O)OC1,"[64.9409064099782, None, 57.9573587489891, 92.4433708620258, None, None, None, None, None, None, 94.1163098560111, None, None, None, None, None, 77.7809955680195, 119.103718236024, 84.769563300996, None]"
N#CCCOCC#CCO,"[None, None, 83.9061109170358, 90.4786401830282, None, 122.661694265994, None, 124.239879401004, 84.7639157200102, 93.798790302028, None, 94.153960396023, None, 83.7969243510261, None, 80.8501420870467, None, None]"
CCc1cnc(C)[nH]1,"[76.0779361420033, 109.400546569017, None, None, None, 109.275672278011, None, None, 99.7143176450384, None, None, 85.1040255980433, None, 115.633593466046, 89.0780400950331, None, None, 90.4133792470503]"
CC(C)/C=C/CC#N,"[74.3077332529783, None, 98.7655240370083, None, 93.304313210028, None, None, None, None, None, 81.6069179409909, None, None, None, 106.872940317013, None, 79.5361382410113, None]"
CCCCC/C=C/CC#N,"[89.3415938750097, 87.4038460829796, 88.3651898710137, 74.8655887539966, 100.720214571996, None, 93.4894283650243, None, None, 100.137258711005, None, None, 97.1434132720017, None, 97.0881924799985, None, 97.5864346260246, None, 84.2148453450054, None, 106.350225320013, 108.882851644004, 79.4238141300095, None]"
CCCCNC(=O)C(=O)O,"[None, None, 85.1605014080077, 105.70953863099, None, None, 91.8491198389567, None, 116.335148527987, 100.467328444885, None, None, 96.643288599123, None, 98.0068656559619, None, 90.2100663308859, None, 114.95713876397, None]"
CC(C)NC(=O)C(=O)O,"[None, None, 105.171763418028, None, None, 91.8114692990161, None, 116.226589471011, None, None, None, 90.1742983180475, None, None, None, 115.661831371046, None]"
CC(=O)ON1CCCCC1,"[None, None, 65.8175364830121, None, None, None, None, None, None, None, 97.2613849639892, None, None, 93.8433434409869, None, 99.8147190849989, None, 97.9259169949879, None, None, None, None, None]"
COc1c(O)cccc1O,"[52.1441153730058, 102.952891593994, None, 110.818089400005, None, None, None, None, None, None, None, None, None, 84.949658384005, None, 111.106116031027, None, None]"
O=C1CC[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 88.7762082660104, None, 96.3627920760107, None, None, 97.733899241009, None, 97.3555113140369, None, None]"
C[C@@H]1OCOC(=O)C1(C)C,"[None, None, None, None, None, None, None, 78.0257240779724, None, None, 100.831283665001, None, None, None, 94.2280064580144, None, None, None, None, None, None, None]"
C[C@H](O)C(C)(C)C(=O)O,"[None, None, None, 79.3096074919768, None, 90.0958596929959, None, 110.498687318991, 98.2484566210297, None, None, None, 104.747567334029, None, None, None, None, None, None, None]"
C[C@@H]1OC(=O)CC(C)(C)O1,"[None, None, None, None, None, None, 85.2709429920142, None, None, None, None, None, None, None, 91.9664640220171, None, None, None, None, None, None, None]"
C[C@@H]1COCOC1=O,"[None, None, None, None, None, None, None, None, 101.658968036015, None, None, None, 93.900446760021, None, 94.4564197340085, None]"
O=c1ccnc2cc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, 116.07975236499, 106.161972619989, 121.446209332995, 118.889110157995, 82.8908013549953]"
O=c1ccn2[nH]ccc2n1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.014499717044, 70.0758125570332, 117.209268565027, None]"
C=C1C[C@@H]1C(N)=O,"[None, None, None, None, 100.980630807016, None, None, 107.192342398027, None, 95.7942689220193, None, None, 111.903052461012, None]"
C=C1C[C@@H]1CO,"[None, None, None, None, 93.4806432390108, None, 107.116413809041, None, 97.3166057560282, None, None, 93.5659844630094, None, None]"
C=COC(C)(C)CC,"[None, 99.826014247006, 65.7403528759929, 85.979400653009, None, 84.0849509819766, 89.186599151973, 113.279179698033, None, 103.902312711023, None, None, None, None, None, None, 96.1632442140152, None, 99.8297793010322, None, None]"
CC[C@H](C)[C@](C)(O)C#N,"[88.5641102239751, None, None, None, None, None, None, None, 99.8536246430077, None, None, 95.9950718020117, None, None, 98.7322660600209, None, None, 101.054676869007, None, None, 105.292245146009]"
CC(C)(C)CC(=O)CC=O,"[84.9189104430113, None, None, 78.5465565480485, None, None, 73.1110735900033, 76.027107912989, None, 100.346846717011, None, None, None, None, None, None, None, None, 89.8680739260359, None, 88.080928294018, None, 88.5057518870155]"
O=C1CCN2NC=CC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 93.6394030160381, None, 90.6712854460412, None, 68.6337968750357, 116.355228816043, 120.684413407028]"
C=C1C=CC(C)(C)C=C1,"[None, None, None, None, 49.4897523030015, None, None, None, None, 111.604985686016, None, 109.930791673998, 108.952505143007, 101.001338603999, None, None, None, None, None, None, None]"
CN(C)C/C=N/N(C)C,"[80.102151359009, None, 63.4882230750075, 84.1407992830496, None, 59.0724422420273, 73.3344667940457, None, 91.5748984060426, None, None, None, None, None, 76.8140041990354, None, 99.95779113703, 90.6926207520587, None, None, None, None, None]"
CCOC(C)(C)OC,"[86.8848961399701, 85.9524177659701, 89.5599670069934, 87.748976033, None, 89.4212875179868, 84.8680822139969, 101.110525170009, None, None, 93.2528574720152, None, None, None, None, None, None, None, 94.721856041016, None, None]"
COC1(OC)CC1,"[None, 95.8381945519798, None, None, None, None, None, 96.4079727240037, None, None, None, None, None, 108.446732889035, None, None, None]"
C#CCCCC=O,"[None, 125.519997760983, 79.1765755839917, 84.0529480230218, 85.1950144029919, None, 131.516473765003, 88.527087193033, None, 98.874710603018, None, 89.7475921980191, None, 89.0460371360068]"
C1=COC=CCC1,"[None, None, None, None, None, None, None, 107.462171267988, 108.470578231011, None, None, 82.6228550119941, None, None, None]"
O=C[C@@H]1C=CCC1,"[None, None, None, None, None, None, None, 86.7838671910111, None, 111.795120912999, 111.000067010009, 82.8167552930039, None, 95.5325976690023, None]"
CC/C(N)=N/O,"[None, 101.648927891969, 106.300652108996, None, 67.5858568449706, 99.572500611004, None, None, 88.4179006269519, None, 88.6651391730054, None, 85.913512207997]"
CCCC(C)=C=O,"[89.209189476023, 76.6489693319884, None, 88.2045475669912, None, None, 99.5066121660277, None, None, 96.8823695280187, None, 88.2528657600119, None, 88.9148877550169, None, None]"
CC(C)(C)C(=C=O)C#N,"[81.0270996249923, None, None, 87.4496542400423, None, None, None, None, 101.22535931704, None, None, None, None, None, None, None, None]"
Cc1cc(C)n(O)c(=O)c1,"[103.075255848935, None, None, 109.307675236966, None, None, None, None, None, None, 91.2115706949969, None, None, 114.977219052027, 90.2734447399755, None, None, 87.0242031380107, 114.942706056971]"
CCNC(=O)NCCO,"[84.671044387995, 92.3297917329916, 98.0802842089549, None, 96.3207489730099, 94.6672627580112, 83.3990836449961, 98.3400729350124, 101.041499180005, None, None, 92.3504995300106, None, 101.453145084, 101.194611376011, 93.7316468390192, None, 90.9643321490147, None, 104.555549580014]"
CCCCC(O)O,"[89.2888831190714, 86.6589929000767, 89.7055490950896, 88.6871019880927, 101.409846963109, None, 100.132238639125, None, None, 97.0762698090999, None, 96.3841273821352, None, 98.596096607115, None, 94.8140998641042, None, None]"
C1=NNCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 107.032955112002, 89.4394852790122, 74.0071564420238, None, 111.377827428018, 111.253580646011, 111.335156816019, 111.660833987017]"
C=CCCNC(C)(C)C,"[None, 99.3635401140322, 66.1758441219992, 81.9884434130263, 80.1642747499949, 80.7503681560133, None, None, 109.551148729029, None, 105.821235233029, 84.222375453022, None, 87.7533685960246, None, 93.400949595998, 100.112785860031, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1C=CCCC1,"[84.0642431849932, None, None, None, None, None, None, None, None, 95.2458260560129, None, None, None, 107.575750397023, 107.555042600039, 83.2516190300474, None, 97.444617592026, None, 98.7862318340273, None]"
COC(=O)C1=CC(=O)OC1,"[96.5510447759992, 97.0216765260237, None, 108.657575913038, None, None, None, None, None, None, None, None, None, 118.651911756059, 77.9799159210167, None]"
CC[C@H](O)OC(C)C,"[91.483909600987, None, None, None, 86.0189337200162, 86.4167744260105, None, 99.782716126044, None, None, 98.6990080830335, None, None, 104.247442661043, 93.9977106550252, None, None, None, None, None, None]"
CCCCO[C@H](O)CC,"[88.8282915129859, 88.3557772360018, 86.2115789829935, 85.6800788600157, None, None, None, 91.240436109031, None, None, None, 96.6683889590239, None, 97.9936879670308, None, 93.9920630740394, None, None, 103.967573647037, 98.4316892490307, None, 99.521044873027, None, None]"
C[C@H]1[C@@H](C)N1N,"[None, None, None, None, 63.5999196770109, None, 97.5443915230238, None, None, None, None, 97.5174086360205, None, None, 85.595992654014, None]"
CC(=O)[C@@H]1CCC(=O)O1,"[88.6287436509903, None, None, None, None, None, None, None, None, 94.2662845070248, None, None, None, 96.7010194270129, None, 93.4630729870195, None]"
CO[C@@H]1O[C@H](C)C(C)(C)O1,"[88.0759082219593, None, None, None, None, None, 86.6269899409792, None, None, None, 95.9379684830132, None, None, None, None, 100.740922369015, None, None, None, None, None, None, None, None]"
O=C1NC(=O)[C@H](O)N1,"[None, None, None, None, None, None, None, None, 120.592169584047, None, 104.572492323043, 110.493667247039]"
C=C1CC[C@H](OC(C)=O)C1,"[None, None, None, None, None, 101.05906943196, 95.38827059901, None, None, None, 110.117161847027, None, 84.1621345890315, None, 97.6862085570224, None, None, 97.2664050360122, None, None, 85.0557074050226, None]"
CCC(CC)(CC)OC=O,"[88.7831108650286, 85.3054559869984, None, None, None, None, 94.5273282510078, 99.4934344770253, None, 99.3566375150497, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.1004933140309]"
CC(=O)/C=C1\C=CCO1,"[None, None, 104.196614432029, None, None, None, None, None, None, 94.947131772018, None, None, 115.255205539038, 118.284191482024, 115.596570435032, 69.7288000800176, None]"
C#CCN1CC1(C)C,"[None, 115.535074553009, 64.4156813769845, None, None, 93.3551414390067, None, None, 131.526513909013, 79.6974080540322, None, 104.000831624024, None, None, None, None, None, None, None]"
N#CC1=C(O)C(=O)NC1,"[None, None, None, 125.398888524003, None, None, None, None, None, 93.1675162480167, 110.350595195008, 79.2581517539997, None]"
O=C1C=CCCCOC1,"[None, None, None, None, None, None, None, None, None, 103.619933661022, 104.964057939018, 86.2467194870118, None, 96.6552112700215, None, 95.1416595620262, None, 87.006005377021, None]"
N/N=C/Cc1ccccc1,"[64.7043355170048, None, None, None, None, None, None, None, None, None, 89.7111966760396, None, None, 76.4594616140388, None, 110.96367148803, 110.894017989027, 111.297506276007, None, None]"
NCCOc1ccccn1,"[88.4524136220075, None, 80.3920605169905, 105.562074016006, None, None, None, None, None, None, 99.7965213240092, None, 90.7553716520072, None, 96.2849809599932, None, 113.663215205991, 110.673134821014, 113.565323802024, 106.507730079008]"
CO[C@@H]1CC(=O)NC(=O)N1,"[84.5555827320368, None, None, None, None, None, None, None, None, None, 95.2834765960605, None, None, None, 93.9017017780535, None, 120.393249231014, 106.134362224059]"
CC(C)c1cnccn1,"[None, None, 97.4992108749952, None, None, None, None, None, None, None, None, None, 84.9113803349946, None, None, None, 106.338930158006, 107.045505292006, 106.230371100995]"
CC(C)Cc1cnccn1,"[88.0263350110131, None, 76.6872473809988, 99.60011100697, None, None, None, None, None, None, None, None, None, 94.8373176970099, None, None, None, 87.1315071770252, None, 105.804292490001, 107.189832361998, 106.462549431015]"
CCCCc1cnccn1,"[89.3164935151087, 88.1894873511006, 78.5572242010929, 99.4357036490997, None, None, None, None, None, None, 100.469838481128, None, None, 97.1409032361151, None, 97.761509637082, None, 86.7870047361102, None, 106.200250669107, 107.094450994132, 106.285591893141]"
CC[C@H](C)c1cnccn1,"[90.6053970009935, None, None, None, None, None, None, None, None, None, 100.312961231025, None, None, 97.9303095580482, None, None, 100.940470231046, None, None, 106.43242899902, 107.041112729017, 106.233508646023]"
C=CC1=CC=CCN1C,"[None, 109.681043092022, None, None, None, None, None, 60.6901604440094, None, 110.301649493025, None, None, 111.214047579004, 109.096832213035, 110.755338500021, 62.5388019580147, None, 87.5023649960162, None, None]"
CCOC1=CCC(=O)N1,"[90.9266816089671, 53.5786009468797, 109.470200067948, None, None, None, None, None, None, 101.686578432017, None, None, 96.3828723639957, None, None, 74.1081853910184, None, 85.8281709839628]"
CC1=C(CO)CCCC1,"[98.4825174780094, None, 94.7984121390011, 81.2140973069839, None, None, None, None, None, 87.2526164140047, None, None, 80.7497406470148, None, 102.957911666017, 82.8575433780079, None, 97.5067409830118, None, 97.4276748489974, None, 83.4505393830089, None]"
O=C1C[C@@H]2C=C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 89.9615727670139, None, None, 110.14790978802, 110.149792315016, None, 89.9609452580155, None]"
CC/C=C/[C@H](C)O,"[75.8281875599918, 99.4953170039849, None, None, None, None, 100.416500216013, None, None, 83.5785512190067, None, 106.369050590037, 108.18443412702, None, 101.557939087021, None, None, 104.549901999029]"
CC1=C[C@](C)(O)CCC1,"[100.882739403013, None, None, None, None, None, None, None, None, 88.496966761002, None, None, 108.993293228011, 101.848475754001, None, None, 105.103364936987, 98.3695658580092, None, 96.5673600099936, None, 85.3180061670024, None]"
CC1(C)OC[C@H]([C@@H]2CN2)O1,"[86.6671505169848, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.0152809070165, None, None, None, 104.813455779005, None, 94.3371930239884]"
CC(C)[C@@H]1C=CCC[C@@H]1O,"[87.3272899850302, None, None, None, None, None, None, None, None, None, None, None, None, 94.2411841470168, None, None, None, None, 106.376580698018, 107.575122888024, 82.5519464950304, None, 98.1982559010137, None, None, 105.676908163037]"
CC(C)C(=O)CC#N,"[78.5020034089827, None, 85.0789252379996, None, 75.446662087992, None, None, None, None, None, 85.1931318760323, None, None, None, 88.8891598860106, None]"
C[C@H](C#N)C(=O)C(C)(C)C,"[None, None, None, None, None, 81.4757685600009, 74.2569050239639, None, None, 102.340442810007, None, None, None, 99.5298299990048, None, None, None, None, None, None, None, None]"
C=CCC(C)(C)C(=O)CC,"[None, 98.2396714950518, 60.92610382802, 76.3521575750244, None, 79.0799391980216, None, 81.3697195389833, 84.0058848480336, 109.463297469037, None, 104.550529508027, 83.8540276700246, None, None, None, None, None, None, None, 89.2085619670246, None, 100.374457113048, None, None]"
CC(=O)NC1CC1,"[88.1079111810212, None, 92.0882007679594, 104.675403798997, None, None, None, 97.1358831640207, None, None, 99.4288010500458, 100.682564032019, None, None, None, None]"
C=CC1=NC(C)(C)C(=O)O1,"[None, 119.610745507885, None, None, 65.5489626309055, None, None, None, None, None, 110.941081164015, None, 111.659578968985, None, None, None, None, None, None]"
O=C1CCCNC(=O)C1,"[None, None, None, None, None, None, None, None, None, 89.5298465750338, None, 96.2002672450287, None, 92.5594600270181, None, 107.276428604065, 93.0947252040221, None]"
C[C@@H]1CNC(=O)CC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 100.640520928983, None, None, None, 93.144298415004, None, 109.266259642999, 93.3739667089948, None, 93.2478373999922, None]"
CC1(O)CC1,"[94.8944210159905, 103.088433537991, None, None, None, 98.4354543030034, None, None, 91.6746723369869, None, None, None, None]"
Cc1ccc(C=O)cc1N,"[104.530449219971, None, None, None, 99.394915563953, None, None, None, 106.830897214013, None, 88.4417459689987, None, None, 110.818089400005, 112.074989927042, 89.7413171079993, 112.349838869026, 93.152456032019, None]"
Nc1ccnc(NO)n1,"[None, None, None, None, None, 89.8875267050225, 65.4592288439893, None, None, None, None, 115.159824171029, 106.479492174008, 80.3324471619983, 73.8446316110061]"
C=CC(C)(C)/C=C/C(=C)C,"[None, 77.7853881309728, 60.9135536479804, None, 81.9934634850137, None, 111.008224627024, None, None, 108.638123134016, None, 105.900928876006, None, None, None, None, None, None, 106.35148033801, 106.791364147005, 110.94923878103, None, 90.8557730920391, None, None]"
CNC(=O)c1ccc(C)o1,"[None, 99.8642922960164, None, 110.216935777989, None, None, None, 112.609000086013, None, None, 91.8510023659876, None, None, None, 119.388607322018, 118.459894001901, 86.2027938570157, None, None]"
C[C@@H]1CCC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 101.306935486905, None, None, None, 98.2497116389908, None, 92.6993945340215, None, 120.088907365998]"
C[C@H]1CN(C=O)C[C@@H](C)O1,"[None, None, None, 96.4180128679783, None, None, None, None, None, None, 101.684068395988, None, None, None, 93.1693987750119, None, 93.0514270829888, 93.1386508339826, None, None, 101.688460959012, None, None]"
CC(C)(C)/C=C/C#N,"[69.2870337439915, None, None, 100.21381480899, None, None, None, 101.019536364989, None, None, None, None, None, None, None, None, 108.041989584023, 104.685443943008]"
CCc1ocnc1C,"[75.9938499360016, 112.026044224987, None, None, None, None, 110.744043338013, None, None, None, None, None, None, 116.463787873019, 90.4748751290377, None, None]"
Cc1ncoc1CC(C)C,"[111.60498568598, None, None, None, None, 113.296749949989, 73.6218659160334, 89.3183760420327, None, None, 90.8507530200161, None, None, 116.500183395034, 86.0226987740424, None, 95.8846302180409, None, None, None, None, None, None]"
CCCc1nc[nH]c1C,"[89.939609951998, None, 107.689957034984, None, None, None, None, 112.574487090993, None, 100.412735162023, None, None, 98.1624878880327, None, None, None, 114.760100938004, 90.885266015036, 87.619709179041, None, None]"
C=COOC(C)(C)C,"[None, 79.8850332450222, 16.4959565919783, None, 87.5902162559728, None, None, 113.146147790013, None, None, 101.948249684998, None, None, None, None, None, None, None, None]"
CC[C@@](C)(NC=O)C(=O)O,"[90.7057984409184, None, None, None, 97.5908271889422, None, None, None, 109.655315222873, 99.9075904170141, None, None, 98.187588248005, None, 101.968957481875, None, None, 110.324867325966, None, 110.757221027016]"
CCCC(=O)OC[C@H](C)O,"[89.8712114709923, 85.0852003279838, 94.0968570769889, None, 100.875836803995, 95.32551969899, None, None, None, None, None, None, 97.9516448639943, None, 92.3341842960161, None, 97.8531259509933, None, None, 101.178296142016, None, None, 106.267394132009]"
O=COC/C=C/COC=O,"[None, 102.002842968003, 81.1896244559743, 100.292880942969, None, None, None, None, None, 98.4743598609944, 83.4517944009701, None, None, None, None, None, None]"
O=C(O)[C@H](O)[C@H](O)CCO,"[None, 114.491527085933, None, None, None, None, None, 90.2144588939461, 97.7370367860011, None, None, 108.543369274969, None, 109.981619902976, 99.1602271979748, None, 94.6063943849865, None, 107.151554312988]"
N#CC[C@]12CCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 99.7105525910122, None, 92.7765781410049, None, 93.7002713890271, None, None, None, None]"
COC(=O)CC(C)(C)N,"[91.9520313149822, 99.3378122450259, None, 93.6707784660302, 76.3119969990188, 81.92255496805, None, 85.0833178010242, 98.0677340290222, None, None, 93.0169140879332, None, None, None, None, None, None, None, 99.3058092859997, None]"
CCc1cccccc1=O,"[71.7474965330217, None, None, None, None, None, None, None, None, None, 100.258367947985, None, None, 79.8210273270411, None, 104.877461697022, 107.171634601008, 108.240282428021, 105.764759422993, 108.682048764012]"
Cc1cccccc1=O,"[None, None, None, None, None, None, None, None, None, 83.3626881230167, None, None, 105.122190207011, 107.184812290011, 108.239654919023, 105.796134873021, 108.777430132021]"
COc1ccc(O)cc1N,"[54.1452415739829, 101.999077914013, None, None, None, 111.790100840976, None, None, 108.26914784202, None, 96.0634702830174, None, None, 110.476096995012, 112.241907321013, 82.3260432549944, 112.686183692997, 92.7947759019947, None]"
C=C1CCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, None, 85.0224494279995, None, 89.5492993539847, None, None, None, None, None]"
C1=CC2=C(C1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.411205934029, 113.332517963006, 76.8911878060189, None, 78.2924154030124, None, 96.0465275400245, None, 95.7917588860257, None, 96.0496650850166, None, 82.6636430969981, None]"
CC[C@](C)(O)CC(C)(C)O,"[88.1907423690261, None, None, None, None, 83.2051833639863, 79.6227344830423, None, 94.7425638379994, 98.7793292350448, None, None, 96.0841780800365, None, 98.9500116830419, None, None, 103.643779003034, 95.8632949120234, None, None, None, None, None, None, None, 104.121313352041]"
OCc1cc(O)cc(O)c1,"[84.9214204790049, 99.0039774570126, None, None, 113.293612404997, None, None, None, None, None, None, 82.8054601309968, None, 113.320595292, 89.3321812399978, 114.044740678027, None, None]"
CCCCCC(O)(O)CC,"[88.7956610449613, 87.576411057972, 87.0122804670051, 89.1094155449538, 87.8085893879922, 102.361778115989, None, 87.6008839089815, 90.7873746109978, 100.131611129984, None, None, 96.6752915578995, None, 97.2902503779877, None, 96.3715772019886, None, 97.9365846480323, None, None, None, 97.8217505010012, None, 99.4940619859881, None, None]"
C=CCCCON=O,"[None, None, 75.9750246660491, None, 61.5128247430368, 40.8502083910201, None, 109.610762084021, None, 106.122439553018, 84.2568884480419, None, 98.0394961240222, None, 95.1661324130358, None]"
C[C@H](O)C(=O)OCCO,"[None, None, None, None, 101.987155243007, None, 87.6303768320141, 96.8434639700099, 101.775684710006, None, None, None, 107.996181426995, 98.1712730140105, None, 94.6365148170175, None, 107.833029087015]"
CC[C@H](O)C(=O)OC,"[91.5767809330022, None, None, None, None, 103.257860968009, None, 100.900937164003, None, None, 98.7485812940154, None, None, None, 98.7285010059948, None, None]"
CCCCc1cnc(C)[nH]1,"[88.0727706769672, 87.2488513599786, 74.7557746789885, 109.686690672972, None, None, None, 109.192841090006, None, None, 98.3764684569918, None, None, 95.7942689220193, None, 96.5629674470404, None, 85.2834931720182, None, 115.578372673971, 89.0108966320242, None, None, 90.294780045993]"
NC(=O)CCCCO,"[102.881983076995, None, 89.7821051930033, None, 90.7296437829652, 88.1305015049998, 96.2285051499931, 111.560432547021, None, 89.2656652860231, None, 94.8310426070257, None, 96.0383699230094, None, 90.03373630201, None, 102.464689592014]"
CC1=CCCOC1,"[102.703770520946, None, None, None, None, None, None, 88.2265103820071, None, None, 108.412219894015, 85.0902204000068, None, 94.9690945869982, None, 80.5213273710208, None]"
O=C=C1CCCC1,"[None, None, None, None, None, None, None, 86.1663983350363, None, 96.8384438980226, None, None, None, None, None]"
C=C/C(C)=C/C=C/C(C)C,"[None, 112.287087969006, 99.7212202439853, None, 116.345816180995, None, 98.7705441089956, 65.0651531919498, None, 109.236139211004, None, 107.026680021982, 85.758517484996, None, None, None, 105.750954224993, 107.270781023008, None, None, None, None, None, None, None]"
CC(C)(C)C(=O)NO,"[79.5737887810232, None, None, 85.8758616680207, None, 79.2481116099894, 72.83998970201, 99.8737049310283, None, None, None, None, None, None, None, None, 84.148956900029, None]"
CN(O)C(=O)C(C)(C)C,"[66.6772238130531, None, 70.6305305130238, None, 80.1410569170178, 76.8773826080538, None, None, 90.292270010035, None, None, None, 97.0800348630191, None, None, None, None, None, None, None, None]"
C#CC#CC(=O)CC,"[None, 161.359546787026, None, None, None, None, 84.3328170369929, 133.036928072016, 88.4530411310416, None, 100.608517970028, None, None]"
COC(=O)COC=O,"[96.2109348980018, 103.035722781999, None, 90.9398592980052, 89.0253293390235, 102.306557324021, None, 98.7975269960345, None, None, 92.1515791770135, None, 99.6597243620335]"
COC[C@H](OC)C(=O)OC,"[85.5884625459973, 85.0237044459964, None, None, 85.0061341940407, None, None, 100.093333080973, None, 95.9906792390585, None, None, 94.0673641540633, None, None, 96.3715772020242, None, None, 98.3168551020353, None, None]"
C[C@@H]1CC[C@@H]2C[C@@H]2C1=O,"[None, None, None, None, None, None, None, None, None, None, 100.300411051021, None, None, None, 96.0816680440071, None, 95.454159044022, None, None, 106.205270741023, None, None]"
Cc1nn(C(C)C)cc1N,"[None, None, None, 78.661390695044, None, None, None, None, None, None, None, None, None, 88.8452342560145, None, None, None, None, None, None, 113.250941793033, 85.1033980890449, None]"
C1=C=CCCCCC=1,"[None, None, None, None, None, None, None, None, None, 75.9769071930087, None, None, None, None, None, None, None, None]"
C=C1C(C)=C(C)C(=O)[C@@H]1C,"[None, None, 106.885490496982, None, 109.419371839005, None, None, None, None, None, 109.804034855997, None, 87.5676259320298, None, None, 85.4096224810208, None, None, None, 100.646168510004, None, None]"
C=C(CC)C(C)(OC)OC,"[None, 98.8081946489719, 76.4550690510142, 93.4423651900005, 76.6069262289875, 77.5023815720096, None, None, None, 111.17953458402, None, 84.6315113210235, None, 100.073252793024, None, None, 100.384497257023, None, None, None, None, None, None, None, None]"
C=C(C)CC(O)CC(=C)C,"[None, None, None, 72.4226962170291, 96.8378163890242, None, None, None, None, None, None, None, None, None, None, None, 90.2903874830398, 104.805298162026, None, None, None, None, None, None, None]"
OCC#Cc1ccccn1,"[79.6992905810274, 120.315438115032, None, 132.561903759003, None, None, None, None, None, None, 103.973848737021, 78.6952761810297, None, 112.791605205052, 110.707020307036, 112.565074456017, 105.973719920037]"
N#CC=C(CO)CO,"[None, None, None, 99.3196144840005, 79.5468058939844, None, None, 106.859135119013, 72.6605221279994, None, 104.925779890007, None, None, None]"
C=C(CO)[C@H](O)C#N,"[None, 99.6603518710319, 86.5585914600092, None, None, None, None, 110.700745217016, None, 82.5644966750344, None, 106.138127278014, None, 109.768266843016]"
COc1c(C)c(=O)c1=O,"[62.0223620509632, 110.795499076026, None, 112.320345946029, None, None, None, None, None, 98.339445426014, None, None, 85.538261826017, None, None]"
CC[C@H](C)[C@H](C#N)CC,"[88.978893672998, None, None, None, None, None, None, None, 99.6051310790287, None, None, 96.5491622490039, None, None, 99.7174551900304, None, None, None, 97.7935125960368, None, 100.16988917903, None, None]"
CC[C@H](C#N)CC(C)C,"[91.7374232370247, None, None, None, None, 88.075908221995, 87.8945581210248, None, 100.544512052011, None, None, 98.499460221038, None, None, 99.1903476300415, None, 95.4434913910132, None, None, None, None, None, None]"
C=C(C)C(C)(C)CCCC,"[None, 97.5418814870301, 91.7656611420247, 74.1094404089795, None, 72.2532687869932, 87.7684288120222, 86.3759863410065, 89.1702839179785, 109.538598549025, None, 88.6299986690228, None, None, None, None, None, None, None, None, 96.6959993550256, None, 96.1795594480453, None, 97.0248140710158, None, 100.07074275703, None, None]"
CC(C)(C)C(C)(C)N,"[84.2499858490237, None, None, 73.3401143750314, 81.03023717002, None, 85.1310084850465, 99.3465973710394, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@](C)(N)C(C)(C)C,"[87.4327114970494, None, None, None, None, 82.7477293030355, None, None, 98.7674065640392, None, None, 95.9473811180251, None, 98.6914779750169, None, None, 99.3898954920371, None, 99.4419787390482, None, None, None, None, None, None, None, None]"
CC(C)[C@](C)(O)C(C)(C)C,"[82.2557622470648, None, None, None, None, None, 79.566886182005, None, None, None, None, None, 90.811847462043, None, None, None, 99.5386151250539, None, None, 103.244683279042, 99.379227839064, None, None, None, None, None, None, None, None]"
CC(C)(C)C(C)(C)NC=O,"[84.3710950860033, None, None, None, None, None, None, None, None, 98.621196967016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.465936322014, 92.4076028490091]"
C=C(C=O)CCOC(C)=O,"[None, 96.3213764820083, None, None, 78.0420393120025, 94.7638991440169, 104.802788125997, 95.3838780360211, None, 110.810559292024, None, 90.4322045170027, 89.4727432559996, None, 97.0041062739967, None, 97.2312645319939, None, None]"
C=C1C[C@@H]2CCC[C@]12O,"[None, None, None, None, None, None, None, None, None, None, 108.935562400014, None, 86.1958912579975, None, None, 98.4247866500125, None, 96.6552112699859, None, 97.3071931210162, None, 101.739916696989]"
C=C=C1CCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 89.6509558120134, None, 88.4015853930288, None, 98.4574171180371, None, 99.2681587460234, None, None, 105.031201402026, 89.9722404200226, None]"
CC(=O)OCCOC=O,"[96.0590777199572, None, 101.817100303973, 94.211691223913, 88.2396880709382, 95.624213982985, 102.003470477002, None, 97.2739351439575, None, None, 96.9601806439649, None, 97.4389700109689, None, 98.8834957289601]"
C=C1CC(C)(C)C(=O)N1,"[None, None, None, 79.9728845050144, None, None, None, None, None, 112.251947465023, None, 87.7784689559969, None, None, None, None, None, None, None, 96.5133942360229]"
CC1(C)C[C@](C)(O)NC1=O,"[80.2816189330196, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9363353020252, None, 101.437457359075, None, None, 104.135746059076, 112.025416716024]"
CC#CCCN(CC)CC,"[None, None, 123.158681393987, 68.8126369399765, 78.0539619829724, 75.7886544929846, 81.0296096610216, None, None, None, None, None, 86.9056039369891, None, 94.2386741109875, None, 90.6242222710173, None, 99.2600011290083, None, None, None, None, None, None, None]"
C#CCCN(CC)CC,"[None, 123.913574721008, 69.7005621750176, 77.5325020040049, 75.8620730459776, 81.1595040240147, None, None, None, 87.5167977030155, None, 94.2286339670129, None, 91.0760287510181, None, 99.2989066870171, None, None, None, None, None, None, None]"
C=CCCC/C(=C\C)OC,"[None, 99.2662762190281, 74.9358697620332, None, 99.1997602650177, None, 105.475477774046, 98.1110321500199, 60.8909633240374, 109.345953286048, None, 105.320483051045, 83.9506640560303, None, 97.8543809690258, None, 86.8736009780342, None, 106.731123283051, 84.6785744960473, None, None, 96.0841780800365, None, None]"
C=C(CCC)[C@H](N)C(=O)O,"[None, None, 77.0938732130065, 90.307330225997, None, None, None, None, 110.805539220001, 109.537971040027, None, 86.9501570760193, None, 96.3439668060226, None, 99.2217230800336, None, None, None, 100.789240562035, None, None]"
ON(O)c1ccccc1,"[52.302247640999, None, 79.1069220850249, None, None, None, None, None, None, 66.8560638780296, None, 112.110130431024, 111.084780725009, 111.774413116016, None, None]"
O=C1CCCCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 91.4443765340155, None, 94.4143766310433, None, 94.4244167750179, None, 96.1544590880374, None, 95.6355091450278, None, None, 107.72195999401, None, None]"
O=C1CCC12CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 91.7091853320246, None, 99.7362804600186, None, None, None, None, None, 97.4621878440173, None, None, None, None, None]"
O=C1CC2(CCCCC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 92.7000220430199, None, 97.7326442230122, None, 97.1063902410238, None, 97.5933372250072, None, None, None, None, None, None, None]"
CN(C)C(=O)[C@@H]1CCCN1,"[90.2276365830555, None, 91.7826038850533, None, None, None, None, None, None, None, 91.4977147990235, None, None, None, None, None, None, 96.0540576480412, None, 97.4609328260205, None, 91.0051202340187, None, 92.5713826980236]"
CC(C)N(C)NC=O,"[None, None, 66.0051616740378, 66.7349546410144, None, 78.7963051300244, None, None, None, None, 92.1917397530191, None, None, None, 92.4941990910402, None, None, 85.4246826970184, 94.6509475240167]"
C#C[C@H](O)c1ccc(C)o1,"[None, None, None, None, None, None, None, 112.595194887977, None, None, 131.468783081016, None, 106.042118401007, 118.406555737, 118.355727508022, 86.8221452400215, None, None]"
C#C[C@H](O)c1coc(C)c1,"[None, None, None, None, None, None, None, 114.054780822001, None, None, 132.94029168601, None, 107.412598057042, 118.436048660033, 87.4553018210281, None, None, 119.950855386025]"
O=Cc1ccccc1N=O,"[None, 95.8658049480171, None, None, None, None, None, 49.2556914459861, None, None, 89.1244757609872, 113.139245190994, 111.50207420999, 111.921250222002, 113.606739395991]"
CC1(C)CC(N)(C(=O)O)C1,"[87.9133833910129, None, None, None, 81.1977820729894, 87.3800007410042, None, 109.593819340993, None, None, None, None, None, None, None, None, None, None, 98.4354543030212, None, None, None, None]"
Cn1c(C=O)ccc1CO,"[81.3897998270397, None, 108.857751284032, None, None, None, None, 106.073493850999, 80.3776278100269, None, 96.7487101110352, None, None, 90.1303726880157, 117.698098076041, 117.861250416022, 81.6458234990353, None, 109.599466922014]"
C#CCOC(=O)CC(C)=O,"[None, 120.427762225998, 79.8210273270054, 100.201892137984, None, 86.2661722659984, 77.7063219969941, None, None, None, 86.5109007759869, None, 90.9931975630132, None, 94.4997178550062, None, None]"
CN(CC(=O)O)C(=O)CN,"[None, None, 85.1761891331108, None, 110.872055174083, None, None, 80.2653036990965, 83.7699414640942, 92.5349871760085, None, None, 84.2073152371314, None, None, 76.0923688491452, None, 100.153573945106, None]"
C=C1C[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 108.188826690008, None, 96.0151520900324, None, None, 110.90092058801, 110.794244058029, 111.38724006303, None, None]"
CNNC(C)=O,"[68.2874119069828, 78.0966325949717, 80.1586271689735, 90.6010044380046, None, 95.7804637240185, None, None, 85.9097471540065, 77.609685611024, 97.5638443020103, None, None]"
CCOC(=O)C12CC1C2,"[89.9440025149869, 94.2982874659797, 99.5222998909881, None, 109.355993429987, None, None, None, None, None, 101.397924291997, None, None, 95.9247907940108, None, None, None, 113.021273499042, None, None]"
CCC(=O)OCCCN,"[86.676563151961, 92.4483909339775, None, 99.7343979329877, 94.7601340900264, 87.9899394889623, 81.6765714399934, 86.1080399980053, 100.579025046995, None, None, 91.8742201990003, None, 95.9988368560022, None, None, None, 89.7764576120175, None, 97.8336731720068, None]"
CC#CC[C@H](N)C(=O)O,"[126.283676214016, None, 125.378808235982, None, None, None, None, None, 90.5671189520188, None, None, 88.3495021460176, None, None, 100.077017847014, None, None]"
C=C1[C@@H](C(=O)OCC)[C@H]1C,"[None, None, None, None, 99.9992067309968, 93.8402058959948, 89.9458850419822, None, None, None, 107.127708971012, None, None, 95.9379684830132, None, 101.460675192017, None, None, None, 98.4668297530134, None, None]"
CC1(C)C[C@H](O)C(C)(C)O1,"[82.0587244209916, None, None, None, None, None, 82.2827451339967, None, None, None, None, None, None, None, None, None, 97.1553359430429, None, None, 102.58956388302, None, None, None, None, None, None]"
CC[C@]1(C)C[C@H](O)[C@H](C)O1,"[89.3252786410152, None, None, None, None, None, None, None, None, None, 99.3183594660036, None, None, 96.7775755249979, None, 100.468583463025, None, None, 96.2435653660264, None, None, 105.154820675, None, None, None, None]"
CCC1(CC)C[C@H](O)CO1,"[None, 82.2494871570093, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.0656021560198, None, None, 104.819730869025, 92.442115844029, None]"
C[C@@H]1OC(C)(C)C[C@@H]1O,"[None, None, None, 83.8044544590071, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8744612570108, None, None, 105.284715037993]"
CCC[C@]1(C)C[C@H](O)CO1,"[88.3407170199685, 87.6266117779522, None, None, None, None, None, None, None, None, 100.114040877992, None, None, 96.3094538110027, None, 97.0994876420056, None, 100.468583462989, None, None, 96.4330730840117, None, None, 104.829771013, 92.3919151240131, None]"
CC[C@@H]1OC(C)(C)C[C@@H]1O,"[None, None, None, None, 83.8006894050166, None, None, None, None, None, 100.225737479996, None, None, 97.8248880459933, None, None, None, None, None, None, None, None, 97.8468508610092, None, None, 105.096462338004]"
COC(=O)CCCCN,"[92.6868443539818, 100.279075745004, None, 94.3553907849782, 85.3010634240095, 88.4084879919757, 81.3854072639794, 86.2724473560182, 98.1875882479693, None, None, 89.8197557330152, None, 95.9053380149886, None, 96.5736351000135, None, 88.6758068260142, None, 98.8150972479901, None]"
CC(C)(C)CC(=O)CO,"[None, None, None, 79.249994136949, 87.241948760996, None, 81.7330472499934, 91.5705058429824, 100.874581785998, None, None, None, None, None, None, None, None, 90.5984944020109, None, 78.2051916520187, None, 105.929166781006]"
C[C@@H]1COC[C@@H]1O,"[None, None, None, None, None, None, None, 100.194989539038, None, None, None, 91.6671422290238, None, 91.4086085210345, None, None, 103.374577642036]"
C[C@@H]1OCC[C@@H]1O,"[None, None, None, None, None, None, None, 101.351488626007, None, None, None, 91.9093607030186, None, 97.1019976779993, None, None, 104.183436743027]"
CC1(C)C[C@H](O)CO1,"[85.8789992130128, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9560374269832, None, None, 104.903189565993, 91.724873056985, None]"
O=c1cc(C2CC2)[nH]o1,"[None, None, None, 118.460521510936, None, None, None, None, None, None, 120.935417007036, 98.8376875720045, None, None, None, None, 79.125747355013]"
N=C=Nc1ccccc1,"[None, None, 93.9123694309909, None, None, None, None, None, None, 82.8606809230357, 112.171626313047, 111.19584981805, 111.749312756044, None, None]"
CC1=CC=C(C#N)C1,"[108.429790146042, None, None, None, None, None, None, None, 81.222882433033, None, None, 115.234497742019, 115.234497742019, 80.7033049810251, None]"
CCCC(=O)OCCOC,"[89.671036100034, 85.063865022002, 94.6051393669897, None, 100.981258316014, 93.6400305250008, 85.4598232009654, 85.8545263620033, 85.3619317969985, 100.398929964022, None, None, 97.8493608970385, None, 92.5833053690292, None, 99.4394687030189, None, 95.3010468480162, None, 95.4259211390219, None, None]"
C[C@@H]1OCCC(C)(C)O1,"[None, None, None, None, None, 84.3152467850016, None, None, None, 103.008739895032, None, None, None, 94.0121433620244, None, 99.5442627060397, None, None, None, None, None, None, None]"
CN1C(=O)CC[C@]1(C)O,"[99.478374260992, None, None, None, None, None, None, None, None, 93.045779502003, None, None, 93.9952006189958, None, 96.7938907590281, None, 101.860398425006, None, None, 105.088304721025]"
Cc1[nH]oc(=O)c1C(C)C,"[109.701123379971, None, None, None, None, None, None, None, None, None, 90.7252512200476, None, None, 76.8849127159991, 86.7117036560506, None, None, None, None, None, None]"
O=c1o[nH]c2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 77.4484157980388, 87.5249553200305, None, 97.7759423440099, None, 97.9842753320189, None, 87.5155426850186, None]"
CC[C@H](O)[C@H](CC)CO,"[90.3556484190177, None, None, None, None, 88.1963899499762, None, 96.1908546100168, 99.2116829360233, None, None, 99.4112307980188, None, None, 104.176534144008, None, 96.177049412016, None, 100.551414651029, None, None, 91.6740448280063, None, 104.087427866019]"
C[C@H](CN)N1CCNCC1,"[None, None, None, None, None, None, None, None, None, None, 101.62884760402, None, None, None, 89.2255047100174, None, 100.460425846009, None, 92.5644800990054, None, 91.8415897310114, None, 94.6057668760238, None, None, None, None]"
CC1(C)C=NC(C)(C)C=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.3699440210362, None, None, None, None, None, None, None]"
OC[C@@H]1COCCO1,"[97.0706222280071, None, None, None, None, None, None, None, 105.486145427019, 93.6356379620119, None, None, 95.7013975900041, None, 95.7415581660098, None, 95.7296354950398, None]"
CCC1(CC)O[C@@H]1C,"[None, 91.9074781759877, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4032019980235, None, None]"
O=c1cc1O,"[None, None, None, 102.079399066024, None, None, 66.0164568360092]"
CCCOOCCC,"[90.2753272669708, 86.227894216988, 68.2240334980001, 37.4886426779821, None, None, None, 99.9377108490094, None, None, 97.5738844460206, None, 94.3246428440201, None, None, None, None, None, None, None, None]"
CC(=O)C(=NO)C(C)=O,"[None, None, None, None, 62.3681195099819, None, None, None, 94.676047883989, None, None, 75.5175706049913, None, None, None]"
CC[C@@H]1COCO1,"[90.7415664539707, None, None, None, None, None, None, 100.459798337011, None, None, 98.5546810130056, None, None, 94.0008482000172, None, 92.4628236410124, None]"
C=C(C(=C)N(C)C)N(C)C,"[None, None, None, None, 75.0036407340404, None, None, None, None, 110.681292438029, None, None, None, 90.6173196720348, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)/N=C/C=N/N(C)C,"[65.3174118100263, None, 60.9455566070066, None, 99.9377108490094, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C1=C(O)CCC1,"[None, None, 114.251818647968, None, 124.376676363016, None, None, None, None, 94.9245414480037, None, None, 87.1283696320331, 83.5747861650162, None, 95.5614630830007, None, 88.0733981860013, None]"
CC(C)c1cc(=O)n(C)[nH]1,"[77.0543401459993, None, 105.280322475004, None, None, None, None, 68.9713967170037, None, None, None, None, None, 83.707190564003, None, None, None, 119.45826082102, 92.5356146850069, None, None, 71.0547265970229]"
CCC1=NN(C)C(=O)C1,"[73.5189544399722, 103.79626368997, None, None, 88.6726692810221, None, None, None, None, 100.306058632007, None, None, 81.042787350024, None, 92.5268295589935, None, None, 76.955193724, None]"
CCCc1cc(=O)n(C)[nH]1,"[89.1953842780221, 78.0307441499954, 107.804791182015, None, None, None, None, 69.0002621310022, None, None, 100.309823686033, None, None, 96.656466288054, None, 87.6065314900743, None, 119.701734313048, 92.6454287600507, None, None, 71.3653435520234]"
CO[C@H]1C=CC[C@@H](CO)O1,"[83.6168292679814, None, None, None, None, None, None, 97.9422322289824, None, None, 96.4926864389682, None, None, None, 110.66058464101, 107.633481225019, 83.0194406999915, None, None, 94.3585283300059, None, 104.491543661998]"
CCOC1=CCCCC1=O,"[87.5895887469744, 67.5387936699824, 99.5637154849906, None, None, None, None, None, None, None, 101.490795624012, None, None, 93.2823503950121, None, 109.357248448019, 76.8045915640235, None, 97.3856317459252, None, 90.398319031017, None]"
C#CCC(C)(C)C(N)=O,"[None, None, 69.0554829230054, 81.5021239380058, None, 83.8019444230134, 100.007364348048, None, 131.539691598015, 87.5983738730235, None, None, None, None, None, None, None, 112.090677652038, None]"
C#CCC(C)(C)C#N,"[None, 125.886463016985, 67.5595014670014, 81.2793582429618, None, None, None, 131.908666890011, 90.3468632930042, None, None, None, None, None, None, None]"
C=C/C=C/CC(=O)O,"[None, 115.154176590008, None, None, 74.9628526490007, None, 111.760607917979, 110.196855490004, None, 107.478486502018, 108.09721037599, 110.120299392019, 75.4347394170221, None, None]"
C=C(C)C/C=C/C(C)=C/C,"[None, 99.0334703800095, 79.0008730640073, 87.700657840015, None, 112.246299884002, 98.6707701779978, None, 101.425534687963, 110.370675482993, None, 88.6525889930015, None, None, 72.9140357640014, None, 106.473217083988, 107.499194299002, 89.4570555310035, None, None, 106.512750150995, 80.5639979830201, None, None]"
CCOc1c(N)c(=O)c1=O,"[None, 62.6078279480188, 109.501575517976, None, 119.761975176967, None, None, None, None, None, None, None, None, None, None, 93.4354625910179, None]"
CC(C)C(C)(C)NC=O,"[86.1657708259665, None, None, None, None, None, 97.594592243004, None, None, None, None, 95.4761218590022, None, None, None, None, None, None, None, None, None, None, 91.4726144390155]"
CCCOC(=O)CCCN,"[90.3380781670621, 88.0351201370266, 95.1447971070183, 101.702266157049, None, 94.4620673150655, 86.2962926980293, 82.4113844790286, 87.7916466450349, 100.181811850035, None, None, 97.9955704940617, None, 96.2052873170517, None, 93.2221095310572, None, 97.4747380240569, None, 89.5449067910314, None, 97.9685876070585, None]"
CC[C@]1(C)C[C@H](O)CO1,"[89.4865484539648, None, None, None, None, None, None, None, None, 99.3704427130148, None, None, 96.9388453380188, None, 100.501213931013, None, None, 96.4192678860108, None, None, 104.831026031032, 92.4113679029996, None]"
NCC#Cc1ccccc1,"[72.7941815450186, 115.082013055012, None, 138.067040216015, None, None, None, None, None, None, 100.208167228004, None, 77.094500722005, None, 112.174763858004, 111.140629026011, 111.362139703022, None, None]"
Cc1occc1CC(=O)O,"[112.378076774026, None, None, None, None, 104.045384762983, 83.0865841630004, None, 110.995674446984, None, 86.8635608340239, None, None, 117.868153015004, 118.132961813013, None, None, None]"
CCC/C=N/N=C/CCC,"[89.8981943580312, 74.1276381700049, 98.2377889679853, None, 55.5640394230034, None, None, None, None, 100.461680864006, None, None, 97.3228808460123, None, 83.3294301460293, None, 101.112407697004, None, None, None, None, None, None, None, None]"
C[C@@H]1CN=CO1,"[None, None, None, None, None, None, 101.839690628023, None, None, None, 86.4889379610424, None, 111.820221273043]"
N=CC1=CC=C/C1=C\N,"[None, 112.127073174017, None, None, None, None, None, 112.002826392046, None, 89.389284559032, 92.3009263190288, 114.440698857026, 114.535452716036, 114.04348566003, 107.319099216028, 86.9350968600217, None]"
CC(=O)n1ccc(=O)cc1,"[90.3619235090018, None, 81.8321936719928, None, None, None, None, None, None, None, 97.7477044390098, None, None, 108.748564718022, 114.551140440997, None, None]"
CCC(=O)c1ccoc1,"[84.8159989669857, 84.2487308310268, None, 105.40519676601, None, None, None, None, None, 100.451640720032, None, None, 89.5706346600378, None, 118.186300078021, 118.368905197024, 116.941949731024]"
N#Cc1ccoc1,"[None, None, None, None, None, None, None, 120.23950952601, 119.045359899028, 119.498421397026]"
C=CC[C@@H]1CCCC1=O,"[None, 100.065095176009, None, None, None, None, None, None, None, 110.263371444014, None, 105.897163822016, 84.9609535460478, None, None, 97.5531766490373, None, 96.9802609320213, None, 89.8856441780272, None]"
C/C=C/C/C=C/C(C)=O,"[101.832160520006, None, 83.1694153510053, 85.8024431149564, None, 96.3445943149854, 84.4413760939685, None, 87.0091429220131, None, None, 106.441214124998, 107.727607574996, 71.3822862950163, None, 105.770407004015, None, 94.4262993020132, None, None]"
CC1(C)COC=N1,"[76.5837083960105, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@]1(C)CO1,"[87.9642116200273, None, None, None, None, None, 99.7387904960479, None, None, 96.3514969140393, None, None, None, None, 102.851235136037, None]"
C=CC1(C=C)CCC1,"[None, 83.7517437029975, None, None, None, None, None, None, 108.434810217994, None, 105.124072734006, None, None, None, 99.0930837350017, None, 99.369187695018, None, None, None]"
C[C@]12COC[C@H](CO1)O2,"[None, None, None, None, None, None, None, None, None, None, 102.972344373017, None, None, 95.6254690010175, None, 95.4867895120109, None, None, 95.3851330540179, None]"
CCCO[C@H](O)CC,"[90.188103515977, 86.0703894579576, 85.9040995729851, None, None, None, 91.1914904070119, 99.830406809995, None, None, 97.819867974006, None, 94.2072986609954, None, None, 103.968201155999, 98.4323167579935, None, 99.5411251610119, None, None]"
CCCCCC(N)N,"[89.2637827589565, 87.7427009429802, 86.9200366439884, 88.0401402089783, 81.172054203983, 83.6626374250085, None, 100.156083981029, None, None, 96.7443175480106, None, 97.427047339999, None, 96.4387206649974, None, 97.6441654539145, None, 89.2637827590278, None, None, None, None]"
O[C@@H]1CCCCC1(O)O,"[None, None, None, None, None, None, 103.638758931011, None, None, 107.261368388032, None, 98.667005124043, None, 97.579532027042, None, 98.5283256350365, None, 99.3798553480267, None, None, None]"
CCc1cn(C)cc1CC,"[77.571407561978, 106.162600128952, None, None, 79.3535331219729, None, None, None, None, None, 99.278198889998, None, None, 86.0804296020036, None, None, 91.8453547850019, None, None, None, None, None, None, None, None]"
Cc1cn(C)cc1C,"[108.943720016957, None, None, None, None, None, None, None, 89.1401634859476, None, None, None, 91.7687986870168, None, None, None, None, None, None]"
CC(=O)c1ccncc1O,"[None, None, 102.731380917019, None, None, None, None, None, 118.380200358996, None, 95.4629441700355, None, None, 110.596578723029, 107.984886264988, 107.319726725027, 95.5338526870348]"
CC(C)/C=N/NCCC#N,"[71.0622567049683, None, 91.9739941299981, None, None, 76.7016800880337, None, None, None, None, None, None, 77.6987918890131, None, None, None, 100.250837840004, 86.0603493140187, None, None, 92.6222109270023, None]"
CCC/C=N\NCCC#N,"[88.5032418509862, 70.8589437889822, 93.3055682279892, None, None, 74.744479517017, None, None, None, 100.813713413009, None, None, 96.0471550490229, None, 81.0936155790027, None, 99.2292531880146, 85.8018156060294, 91.1362696150086, None, 92.2024074060278, None]"
C[C@H](O)c1ccncc1O,"[None, None, None, None, None, None, None, None, 115.231987706025, None, 100.998828568006, None, None, None, 104.635243223027, 111.553529948003, 107.129591498008, 107.088175904005, 88.7918959910064]"
NCc1ccnc(=O)[nH]1,"[78.5239662240342, 98.5822914090072, None, None, None, None, None, None, None, 100.062585140015, None, 78.8339556700363, None, 116.48763321503, 101.879851204028, 103.431680961034]"
O=C1C=C[C@H](O)CC1,"[None, None, None, None, None, None, None, None, 111.322606636015, 108.092190304003, None, 102.662354927015, 97.8719512210172, None, 89.5693796420053, None]"
CC(=O)n1cccc1C=O,"[88.9017100660145, None, 83.3294301460293, None, None, None, None, 101.849730771997, None, None, None, None, None, 116.21905936303, 117.887605794027, 118.553392843022, None]"
CC(C)n1ccc(C=O)c1,"[82.2626648459761, None, 85.5577146050393, None, None, None, 107.74392280899, None, None, None, None, None, None, 89.7795951570096, None, None, None, 117.734493598021, 118.112881525028, None, 117.819834822019]"
C1COC(C2CC2)=N1,"[None, None, None, 116.859746051982, None, None, None, None, None, 86.0584667870234, None, 93.9468824260108, None, 103.148046893001, None, None, None, None]"
O=N/C=C1/C=CNN1,"[None, 68.3106297399955, None, None, None, None, None, None, 83.5653735300043, 120.138480577015, None, 57.1742275170045, 63.1725860480197]"
O=C1CCN(O)C(=O)N1,"[None, None, None, None, 71.3458907730012, None, None, None, None, 93.7222342040073, None, None, None, 79.4639747060151, None]"
C=C(C)[C@]1(C)CC(=O)N1,"[None, 100.028699653994, None, None, None, None, None, None, None, 110.135987117015, None, 89.021564285033, None, None, 100.587810173045, None, None, 100.379477185035, None, 108.861516338022]"
CCCC[C@@H]1CC(=O)N1,"[89.039762045987, 87.4176512809804, 88.1643869909856, None, None, None, None, None, None, 100.225109970997, None, None, 96.8089509750257, None, 97.2739351440289, None, 97.4101045970061, None, None, 99.8730774220299, None, 108.436692745025]"
CC(=O)[C@]1(C)CCC(=O)O1,"[86.9558046569694, None, None, None, None, None, None, None, None, None, 94.0309686320125, None, None, 101.182688705005, None, None, 97.1107828040128, None, 93.5710045349967, None]"
O=NN1CC[C@@H]1C(=O)O,"[None, 44.6165174089992, None, None, None, None, None, 112.09758025102, None, 91.2009030420238, None, 102.661727418016, None, None, None]"
CCCc1cc(C)ccn1,"[89.3064533709914, 78.2340570659814, 97.8813638559934, None, None, 102.74895116901, None, None, None, None, 99.8115815400425, None, None, 97.1019976780349, None, 87.2024156940245, None, 111.443088364032, 90.8739708530288, None, None, 112.391881972026, 105.659337911046]"
CCc1ccc(CN)o1,"[75.0111708420214, 109.939576800011, None, None, None, 103.278568764957, 72.0951365189287, None, None, 100.989415933029, None, None, 83.5214479000439, None, 118.033815391014, 118.023775247039, 77.8311962880355, None, 100.757865112008, None]"
CC1=CC(=O)CC1=O,"[110.085158888036, None, None, None, None, None, None, None, 87.3787457230073, None, None, None, 93.3156083720352, None]"
CCN(CC)CC(=O)OC,"[81.6633937510623, 79.6792102930068, None, None, 72.8556774270417, 84.7268926890324, None, 98.1455451450398, None, 99.2562360750535, None, None, 91.0841863680331, None, None, None, None, None, None, 76.4111434210895, None, 98.1963733740541, None, None]"
C=C/C(C)=C/C(N)=O,"[None, 111.946978091008, 100.664993780028, None, 99.026567781027, 90.5966118750157, None, 109.362268520006, None, None, 91.567368298026, None, None, 108.183179109023, 111.501446701027, None]"
COCCc1cnc[nH]1,"[85.3060834959968, 88.248473197023, 76.3741203900046, 113.896648554008, None, None, None, None, None, 96.0132695630015, None, None, 95.0475332120142, None, None, None, 115.430908059023, 115.005456957027, 95.9153781589989]"
COC(=O)[C@H](C)N=C=O,"[None, None, None, None, None, None, None, None, 98.8546303149973, None, None, None, 103.287981400005, None, None]"
C1=CC2=CCCC2=C1,"[None, None, None, None, None, None, None, None, None, 113.362010886003, 116.038336770987, 111.711662215996, 76.717367812994, None, 76.2398334639869, None, 114.677897258998]"
CC1(C)OC(=O)N[C@]1(C)O,"[87.0354982999822, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.88899791704, 101.502090786055, None, None, 106.64201700499]"
C=CCC[C@H](C)C#N,"[None, 100.382614730028, 77.7697004060124, None, None, None, None, 109.909456368016, None, 105.939834434015, 85.8400936550397, None, 99.1677573060272, None, None, 101.731131571012, None, None]"
c1ccocc[nH]c1,"[None, None, None, None, None, None, None, None, 105.741541590016, 103.953768449, 107.981121210998, 108.171883947016, None, None, 107.949118252007]"
C=C=CCC(=O)OCC,"[None, None, None, 80.6681644770068, None, None, None, 90.3067027169629, None, None, None, 81.2498653200006, None, 96.2303876769883, None, 101.528446163988, None, None]"
N#CC[C@H](C#N)N1CC1,"[None, None, None, None, None, None, None, None, None, 93.872208855021, None, None, 104.304545980006, None, None, None]"
C1=CC2(CC2)C2(C=C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.364400393009, 109.37481870001, None, None, None, None, None, None, None, None, None, None]"
CC(C)Nc1ncncn1,"[None, None, 95.8112116650122, 113.515750590971, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.693094580012, 105.460417558013, None]"
CCNc1ncnc(C)n1,"[82.4791554510359, 95.4936921109935, 111.927525312022, None, None, None, None, 101.405454400049, None, None, 100.954275429047, None, None, 90.2408142720222, None, 106.514632678062, 105.115915117062, 93.537746558045, None, None]"
CCc1ncnc(N)n1,"[82.361183758977, 99.8435844989974, None, None, None, None, 115.841926454019, None, None, 100.967453118013, None, None, 88.3639348530168, None, 105.460417558013, 111.418615513022, None]"
CC(C)c1ncncn1,"[None, None, 99.1652472699978, None, None, None, None, None, None, None, None, None, 83.6770701320077, None, None, None, 106.101104247, None]"
CO[C@H]1CC[C@@H](OC)C1,"[84.0102774109868, None, None, None, None, None, 84.0510654960265, None, None, 95.0983614410285, None, None, None, 96.1858345380295, None, 96.2291326590629, None, None, 95.1040090220499, None, None, 96.8171085920408, None]"
C[C@@H]1CCCN[C@@H]1CCO,"[None, None, None, None, None, None, None, 88.6475689210141, 97.2971529770059, None, None, None, None, None, 97.5494115950467, None, 97.411987124037, None, 94.1533328870246, None, 94.4545372070489, None, 98.2039034820351, None, 92.1565992490364, None, 106.905570785038]"
CCNc1ncnc(N)n1,"[82.8217753649912, 95.1215792740056, 111.188319709997, None, None, None, None, 114.730608015043, None, None, None, None, None, None, None, 106.719200612045, 105.133485369018, 111.352727068046, None]"
CNc1ncnc(NC)n1,"[95.6687671220152, 111.296878767009, None, None, None, None, None, None, None, None, 91.6025088020086, None, None, 106.749321044005, 105.075127032022, None, None, None, None]"
CCC(=O)O[C@H](C)C(=O)O,"[86.9664723099424, 95.3826230179529, None, 103.043880398943, None, None, None, None, 112.964170179937, 100.700761793009, None, None, 91.9670915310155, None, None, 101.946994667002, None, None, 113.946221764954]"
O=C[C@H]1COC(=O)O1,"[None, None, None, None, None, None, None, None, 90.0726418600188, None, 96.1864620470279, None]"
C#C[C@H](C)N,"[None, None, None, None, 131.049607069004, None, 101.844710699992, None, None, 100.693231684992, None]"
O=NC=C1N(O)C=CN1O,"[None, 69.2142427000326, None, None, 30.2785642680299, None, None, None, None, None, None, 85.1441861740489, None, None, None]"
CC(C)(C)C1=NCCO1,"[77.5004990450143, None, None, 103.713432502036, None, None, None, None, None, 102.108891989021, None, None, None, None, None, None, None, None, 86.298802734023, None, None, None]"
O=C1OC=C/C1=N\O,"[None, None, None, None, None, None, 66.6621635970198, None, 114.66095451604, 119.630825796048, 81.2530028650283]"
CC[C@H](NC(C)=O)C(C)=O,"[92.4076028489734, None, None, 101.033341562954, 90.7597642149961, None, None, 87.7050504030039, None, None, None, None, 99.888765147026, None, None, 109.853608067014, 97.3166057560282, None, None, 94.9283065020298, None, None]"
CCc1nc(C)oc1C,"[None, 108.663223493988, None, None, 112.226847104979, None, None, 113.734123722955, None, 100.723352117023, None, None, None, None, 89.1784415349936, None, None, 86.5140383210146, None, None]"
C#Cc1cnccc1C,"[None, 140.457221996973, None, None, None, None, None, 105.580899285994, None, 129.687912539018, 107.031700094005, 106.318222360987, 112.29336305899, 90.6355174329888, None, None]"
C#Cc1cccnc1C,"[None, None, None, None, None, None, None, 101.60060969902, None, 129.740623295027, 111.682796802033, 112.660455824026, 106.064708725021, 90.7898846470271, None, None]"
C#Cc1ccc(C)cn1,"[None, 132.379926148998, None, None, None, 104.778315274987, None, None, None, 131.973927826025, 112.702498927027, 110.621051574039, 88.9807762000289, None, None, 105.685693289015]"
C#Cc1ccncc1C,"[None, 138.222034939016, None, None, None, None, None, 106.623191735038, None, None, 113.265374500033, 106.588678740018, 106.101731756034, 89.6804487350103, None, None]"
C#Cc1cncc(C)c1,"[None, 139.235461974025, None, None, None, None, 104.472090883047, None, None, 130.453473519047, 107.275173586032, 106.065336234019, 90.3474908020383, None, None, 111.75056777404]"
C#Cc1cc(C)ccn1,"[None, 131.940042339968, None, None, 103.442348614007, None, None, None, None, 132.927113997008, 112.892634154011, 91.0038652159862, None, None, 112.503578573994, 105.973092411003]"
C#Cc1ncccc1C,"[None, 132.51044802099, None, None, None, None, None, 105.840060503053, None, 132.312782686025, 106.384738315033, 112.310305802018, 110.669997276022, 89.9898106720496, None, None]"
CC1(C)CC[C@H](O)O1,"[85.5426543889703, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.705661336009, None, 98.6450423090271, None, None, 105.006728551017]"
CC[C@@H]1CC[C@H](O)O1,"[91.1061491829777, None, None, None, None, None, None, None, 100.229502533986, None, None, 98.175038068001, None, None, 97.5801595360048, None, 98.951266701003, None, None, 104.986020753998]"
CCC(=O)CC(=O)OC,"[84.1414267920481, 85.9348475139788, None, 78.7668122069918, 86.2598971760142, None, 100.648678546034, None, 100.611028006057, None, None, 88.9205353360384, None, 91.0823038410379, None, 98.6318646200247, None, None]"
CC[C@@H]1NN=C[C@@H]1C,"[89.0541947530219, None, None, None, None, None, None, None, 99.8912751830196, None, None, 96.7399249850217, None, None, 88.1725446080363, 110.049390875019, None, 100.038112289041, None, None]"
CCC[C@@H]1NN=C[C@@H]1CC,"[89.0177992309711, 87.2990520799945, None, None, None, None, None, None, 88.8640595260026, None, 100.297273505993, None, None, 96.7844781240162, None, 96.9288051940085, None, None, 88.0162948670028, 109.461414942006, None, 96.8007933580107, None, 99.8034239229917, None, None]"
CCn1ccc(C)n1,"[None, 94.7984121390011, None, None, None, 108.380216935025, None, None, 101.549153960972, None, None, None, None, 117.482234980016, 118.776786047029, 91.4123735750249, None, None]"
CCc1ccn(C)n1,"[80.0977587959844, 106.326379977967, None, None, None, 94.4877951839649, None, None, 100.040622324999, None, None, None, None, 118.645009157005, 117.487882561001, 92.9748709850394, None, None]"
CC1=CC(=O)[C@H](C)C1(C)C,"[105.490537990008, None, None, None, None, None, None, 71.3916989299926, None, None, 86.7920248079905, None, None, 114.566828165993, None, 99.9031978539895, None, None, None, None, None, None, None, None]"
CC1=CC(=O)C[C@@H]1C,"[105.85323819202, None, None, None, None, None, None, None, 87.3630579980113, None, None, 115.031812335031, 92.1829546270413, None, None, 100.383869748024, None, None]"
CC(C)=C(C)C(C)(C)C,"[87.9485238950312, None, None, 89.0686274599855, 82.112690194998, 71.0208411110372, None, None, 85.4089949720224, None, None, None, None, None, 83.9054834080374, None, None, 96.8120885200178, None, None, None, None, None, None, None, None]"
C=CCOC(=O)N=C=O,"[None, None, 81.0591025839828, 100.69009414, None, 100.610400497059, None, None, 110.441584000028, None, 108.134233407039, 83.3005647320308, None]"
C[C@@H]1OCCCC1=O,"[None, None, None, None, None, None, None, None, 101.537231290002, None, None, None, 94.4633223330267, None, 98.4304342309982, None, 88.5998782370275, None]"
O=C(O)COC(=O)CO,"[None, 113.680157948984, 92.0624728989887, None, 104.35725673598, None, 93.4486402799846, 92.0844357140046, 116.668355807002, 92.2350378739811, None, 82.6215999939973, None, 110.467939378033]"
COC1(OC)CC1(C)C,"[None, 95.287241650051, None, None, None, None, 96.7010194270485, None, None, None, None, None, None, None, None, 108.532074113034, None, None, None, None, None, None, None]"
C=C=C(C)C=O,"[None, None, None, 76.4569515780095, None, None, None, 91.6847124810151, None, None, 91.3144821710224]"
CC=C=C(C)C=O,"[None, None, None, None, None, None, 89.5405142280425, None, None, None, 91.6087838920284, None, None, 91.1965104790349]"
C=C=C(C=O)CC,"[None, None, None, None, None, 80.5225823890176, None, None, 91.1124242730332, None, None, 100.61542056901, None, None]"
C=CCC(=C)CO,"[None, 87.4534192939971, 85.5106514299797, None, 95.063848445973, 82.9868102319669, 109.890003588994, None, 106.433056507983, 76.7261529389719, None, 110.085786396999, None, 81.5987603239758, None, 103.631856331992]"
C=CCC(=C)CCCC,"[None, 87.3185048590167, 83.4775222700121, None, 97.214321789001, 75.9674945579968, 87.1239770689728, 89.2794704839882, 109.393643970034, None, 106.51337766003, 76.6834823270083, None, 110.292236858013, None, 85.5056313580281, None, 96.4029526520164, None, 96.1714018310303, None, None, None, None]"
N#CCC[C@@H]1CO1,"[None, None, 81.3596793950444, None, None, None, None, 92.5186719420141, None, 97.3893968000227, None, None, 103.131104150044, None]"
N#CC1(C(=O)O)CCC1,"[None, None, 82.4571926359843, None, 111.414222949998, None, None, None, None, 112.533699006025, None, None, 102.195488231016, None, None, None]"
N#C[C@@H]1C[C@@H]1CO,"[None, None, None, None, None, 94.3886487620012, None, None, 110.688195037012, None, None, 94.5938442050182, None, 104.958410358032]"
COC(=O)C12CC1(C)C2,"[92.5770302790094, 99.7475756219901, None, 110.934806074031, None, None, 106.366540554008, None, None, None, 97.9667050800276, None, None, None, None, 93.7121940600326, None, None, None, None]"
O=C(O)C12CC1C2,"[None, 110.294119385008, 111.064700437024, None, None, None, None, None, 112.495420957015, None, None, 113.194465983033, None, None]"
CC(=O)C1CC(O)C1,"[85.1297534669783, None, 83.5603534579813, None, None, 97.409477087972, None, None, None, None, None, 88.3595422899923, None, None, 93.0890776230007, 102.682435215, None, None]"
CC1(C)C2C1C2(C)C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.059181673023, None, None, None, None, None, None, None]"
CCC(O)(CO)CO,"[90.6756780089944, None, 99.6559593080074, 84.4564363100018, None, None, None, 99.0127625830261, None, None, 97.2243619330114, None, None, None, None, None, None, None, None]"
CC1(C)CCCCC1(C)C,"[83.3940635729731, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.4820187860308, None, 96.7932632500297, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)CC/C(C)=C/C#N,"[None, None, 83.6369095560377, None, 99.4068382350299, 101.729249044016, None, None, None, 95.0814186980356, None, None, 90.9894325090227, None, None, None, 86.1375329210378, None, None, 107.743922809026]"
C=C=C(C)C(C)=O,"[None, None, None, 75.1316525700026, 87.0179280480266, None, None, None, 91.4017059220162, None, None, 95.0512982660047, None, None]"
NCCCc1ccncc1,"[86.6370300850251, 81.3841522460182, 78.4085045679334, 101.276187546019, None, None, None, None, None, None, 97.7351542590058, None, 89.0548222620203, None, 97.530586325023, None, 87.7401909070222, None, 112.086912598012, 104.323998759028, None, None]"
C=CC/N=C/CC,"[None, 87.3831382859962, 61.1193766000315, None, 89.4859209449663, 79.2688194070085, 109.524793351024, None, 106.694727761035, 74.5599918710191, None, 96.1826969930374, 86.1431805020236, None, 100.512509093021, None, None]"
C=CC/N=C(\C)CC,"[None, 85.8789992130128, 59.0768348050163, None, 87.9409937869789, 85.7026691839943, 79.5355107320129, 109.464552487034, None, 106.650802131039, 73.527112057023, None, 91.7047927690357, None, None, 86.0540742240345, None, 99.9069629080157, None, None]"
C=CCN=C(C)C,"[None, 85.8501337990144, 59.0203589950162, None, 87.9441313320066, None, 109.45576736102, None, None, 73.4712637560213, None, 90.9411143160377, None, None, None, None, None]"
CCCCOCCC(C)=O,"[89.8272858410319, 88.5321072649846, 86.1576132089871, 87.3341925839771, 86.8478731089922, 80.7321703950235, 84.5160496649583, 85.9053545910176, None, 100.305431122973, None, None, 97.5939647339699, None, 98.2139436260454, None, 93.3996945780012, None, 93.471858113033, None, 91.1048941650522, None, 94.8730857100266, None, None]"
CCCc1ccncn1,"[89.6609959560594, 79.3441204869967, 98.8150972480258, None, None, None, None, None, None, 100.238915169034, None, None, 97.447755137018, None, 87.7157180560483, None, 113.148657826042, 105.39703914903, 106.706022923043]"
CCc1ccncn1,"[80.9179130590183, 98.4153740150006, None, None, None, None, None, None, 100.404577545043, None, None, 87.2400662340364, None, 113.140500209027, 105.384488969026, 106.712925522025]"
Cc1cc(=O)[nH]c(=O)n1N,"[107.752080426005, None, None, None, None, None, None, None, None, None, 90.5715115150791, None, None, 117.149027701072, None, 84.5424050430701, None]"
COC(=O)[C@H](C)C(C)C,"[None, 99.642781619005, None, None, None, None, 87.6661448449951, None, 98.0928343889945, None, None, None, 99.5335950529953, None, None, 95.061338410015, None, None, None, None, None, None]"
O=C/C=C/N1CCCC1,"[None, 106.142519841003, None, 104.667246182018, None, None, None, None, None, 87.6799500430316, 113.525790735017, 107.121433881028, 88.6438038670236, None, 97.7690397450273, None, None, None, None, None]"
CN(CC(=O)O)C(N)=O,"[90.4227918819552, 83.2616591739864, 87.0474209709878, None, 112.54750420399, 91.3910382690075, 100.572122448013, None, 92.4992191630275, None, None, None, None, None, 111.923760258031, None]"
C=Cc1cc(OC)ccn1,"[None, 111.141884043972, None, None, 103.285471364011, 76.6546169130098, None, None, None, None, 109.431922019009, None, None, 114.267506372999, 97.4590502990252, None, None, 114.908193062023, 105.149173094014]"
CCCC/C=C(\C)C=O,"[89.1614987920007, 88.250983232981, None, 101.192101340017, None, 104.144531184982, 96.8898996360354, None, None, None, None, 96.9714758060078, None, 97.2124392620415, None, 78.6827260010258, None, 106.537850511039, 89.1545961930181, None, None, 90.0080084330393]"
Cn1cccc1C(=O)CO,"[87.0631086959838, None, None, None, None, None, None, 84.3133642580063, 92.0543152819737, None, 93.8182430810146, None, None, 117.605854252989, 118.207007875005, 116.884218902992, 79.3347078520205, None, 107.299646437006]"
Cc1cc2nnc(C)n2[nH]1,"[111.674639185018, None, None, None, None, None, 113.643762426969, None, None, None, None, 87.2463413239849, None, None, 120.051256826021, 89.5913424570212, None, None, None]"
CC(=O)OCc1ccoc1,"[94.767036689009, None, 100.94674532103, 82.7019211460085, 107.164732002026, None, None, None, None, None, 97.2638950000186, None, None, 86.8409705100096, None, 118.742900561043, 117.959769329023, 118.222068091038]"
O=C(c1ccc[nH]1)C1CC1,"[None, 110.843817268976, None, None, None, None, 98.0169058000079, None, None, None, None, 116.902416664017, 117.883213231002, 117.764614030016, 99.7814611080115, None, None, None, None, None]"
CCOC(=O)/C(C#N)=C/O,"[None, 95.2960267759575, None, None, None, None, None, None, 117.709393238013, 101.658968036015, None, None, 96.0797855169762, None, None, 87.6567322099832]"
NN1CCNCC1,"[62.6404584160077, None, None, None, None, None, None, 77.8368438690212, None, 88.709692312, None, 95.5031047460054, None, 92.1421665420372, None, None, None, None]"
N#C[C@@H]1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.868556042021, None, 97.9660775710292, None, 100.595967790024, None, 100.764767711026, None, None, 106.480119683007]"
N=C(N)N1CCCC1=O,"[None, 107.731372629022, 110.804284201968, None, None, None, None, None, None, 107.819851398013, 110.43468140101, None, 97.7866099970186, None, None, None, 106.412976220033, None]"
C=C/N=C/OC,"[None, 98.4555345910419, None, None, 67.941654448071, 112.523031353088, None, 103.651309111086, None, None, None, None]"
C=C/N=C/OC(C)C,"[None, 97.9403497019515, None, None, 69.4884641329824, 88.651961484003, None, 112.528678934002, None, 103.540867527008, 101.302542923988, 97.1798087940168, None, None, None, None, None, None]"
N#CC1=C(C(=O)O)CCC1,"[None, None, None, 108.186316654015, None, 110.942963691011, None, None, None, None, 113.443587056046, 81.5077715190272, None, 96.4487608090434, None, 82.1120626860353, None]"
CC[C@H](C)CCCCC=O,"[88.1945074229809, None, None, None, 86.785122209008, None, 81.8742367749937, 84.2568884480062, None, 99.0184101640119, None, None, 96.0408799590388, None, None, None, None, None, 95.5169099440419, None, 96.2266226230335, None, 97.6347528190096, None, 88.5333622830171, None, 88.2597683590301]"
COC(=O)NC=O,"[97.4000644530314, 105.347465938013, None, None, 106.13561724202, None, None, None, None, 124.451349934005, 96.1914821190152]"
O=C1CCN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 88.2898887910254, None, 91.9689740580108, None, None, None, None, None, 97.2162043159963, None, None, None, None]"
CCCC[C@H](C)OC(=O)O,"[89.3635566899899, 87.7433284519786, 89.5160413769973, None, None, None, 104.85612639104, None, 112.390626953994, 100.226992498028, None, None, 97.1509433800184, None, 97.4659528980078, None, 98.2999123590068, None, None, 101.81647279501, None, None, 110.651799515032]"
ONCCNO,"[63.3269532619867, 68.9142933979695, 78.3946993700039, None, None, 71.6307798589953, 81.3709745570158, 91.0691261519998, None, None, None, None, None]"
CCN1CCCC[C@@H]1CO,"[81.2649255360339, 77.3517794119975, None, None, None, None, None, None, 96.4826462949935, None, 99.3459698620409, None, None, 91.3282873690232, None, 91.3960583410305, None, 98.6626125610184, None, 97.7546070380281, None, 98.2390439860177, None, None, 92.3191240800185, None, 105.178666017011]"
CN(C)C[C@@H]1CCCO1,"[78.296807966037, None, 79.7683165710315, None, None, None, None, None, None, 91.6363942880301, None, None, None, None, None, 89.2430749620444, None, None, 96.9721033150419, None, 96.3514969140393, None, 92.1578542670333, None]"
CCN1CC[C@H](O)C1,"[82.2984328590284, 79.9923372839653, None, None, None, None, None, None, 100.066977703004, None, None, 90.8978161950043, None, 89.9734954380194, None, 96.9338252660315, None, None, 105.162350783016, 89.0479196630021, None]"
CC[C@H](N)N(C)C,"[89.4024622479987, None, None, None, 79.031621005001, None, 99.8046789409886, None, None, 97.3511187510124, None, None, 98.8012920499893, None, 90.2690521769866, None, None, None, None, None]"
C1=COc2cccnc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.194216637026, 112.112640467018, 112.824863182003, 112.370546666009, 106.858507610014, 74.2129793940035, None]"
C[C@@H]1CN1C,"[None, None, None, 79.2707019340037, None, 98.447376974009, None, None, None, 104.782707837994, None, 94.5976092590087, None, None]"
CC(C)(O)[C@@H]1CCC(=O)C1,"[86.2448369600166, None, 97.2952704500107, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.089937902013, None, 97.403829507022, None, 89.7400620900024, None, 91.574898406007, None]"
C=C1C[C@H](C#N)C1(C)C,"[None, None, None, None, None, None, 76.4381263079857, None, None, 109.239276755996, None, 87.6623797910046, None, None, None, None, None, None, None, None]"
O=CC1=CCC[C@@H]1C(=O)O,"[None, 104.534841782995, None, None, None, None, None, None, 112.710029035008, None, 92.4509009700425, 112.619667739022, 77.7251472670179, None, 97.4019469800267, None, None, 116.79448511604]"
C[C@@H]1CC[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, 100.392027365004, None, None, None, 96.6570937970168, None, 97.9905504220031, None, None, 103.181304870024]"
C[C@@H]1CC(=O)[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.765395220024, None, None, None, 90.1711607730198, None, None, 105.484262900024, 99.4074657440284, None]"
CCCC1=C(C)[C@@H]1C(=O)O,"[90.099624747022, 76.1726900009781, 104.854243864009, None, 106.022665621984, None, None, None, 111.584277888997, None, 100.209422246037, None, None, 97.5701193920301, None, 85.852643835008, None, 88.7084372940388, None, None, None, None]"
C#CCOC(=O)CC#N,"[None, None, 81.7041818360306, 101.215319172994, None, 83.1562376620029, None, None, 132.307762614038, 86.8522656720168, None, 90.4434996790456, None]"
C=CCNC(=O)CC#N,"[None, 93.1085304019873, 87.690617695969, 104.032834582979, None, 81.1381687179616, None, None, 109.590681796, None, 107.640383824002, 78.8854114080134, None, 111.000694519007, 91.2517312710025, None]"
C1=C[C@@H]2[C@@H]3C=C[C@H](C1)[C@H]23,"[None, None, None, None, None, None, None, None, None, None, None, 108.324996143021, 107.88762237002, None, None, 112.106992886032, 112.53181647903, None, 84.3773701760231, None, None]"
O=C1CC(=O)CC(=O)C1,"[None, None, None, None, None, None, None, None, None, 87.5400155359925, None, None, None, None, None]"
CC=C=CCC(=O)OCC,"[None, None, None, None, 80.6600068599917, None, 100.296645996995, None, 90.2558744880199, 88.780600829035, None, None, None, None, 81.0559650390264, None, 96.1833245020002, None, 101.473852881019, None, None]"
Cc1ccc(CCN)o1,"[111.958900761978, None, None, None, 110.37193050099, 66.7669576000049, 87.5393880269228, None, None, 86.1663983350363, None, None, 118.035697918009, 118.081506075036, 84.1822148770164, None, 89.8548962370335, None, 98.5402483060063, None]"
CCC/C(C)=C/CO,"[89.0686274600211, 74.4081346929745, 95.1937428090017, 96.7901257050019, None, 96.5253169069928, 79.3290602709991, 99.5273199630111, None, None, 96.7713004350138, None, None, None, 87.4841672350265, None, None, 107.627833643998, 79.305842438022, None, 103.814461450995]"
CCCC/C(C)=C/CO,"[88.6281161420276, 87.3392126560001, 74.6522356940002, 95.0726335720221, 96.704784481039, None, 96.4977065110268, 79.3140000550014, 99.6327414750303, None, None, 96.3891474540156, None, 96.9802609320213, None, 85.7691851380404, None, 87.4829122170297, None, None, None, 79.3033324020283, None, 103.79061610902]"
CCOC1CC(O)C1,"[87.2080632749389, 85.9950883780051, 87.6862251330158, None, None, 97.1321181099946, None, None, 101.239792024039, None, None, 93.5753970980213, None, 93.9487649530417, None, None, 93.390281943025, 100.890897020028, None, None]"
CC(C)(C)OC1CC(O)C1,"[84.6867321130267, None, None, 84.9829163609923, 87.152842483007, None, None, 97.2795827249789, None, None, 100.204402174014, None, None, None, None, None, None, None, None, 93.3325511150281, None, None, 94.9170113400227, 100.64993356403, None, None]"
C[C@@H]1N=C(N)N[C@H](C)N1,"[None, None, None, 103.584793157004, None, None, None, None, None, 101.408591945005, None, None, None, 98.35513315101, None, 94.7074233340168, None, 101.892401383997, None, None, 98.4197665779895]"
COC(=O)C1=CC=CCC1,"[93.3262760249726, 99.5913258809922, None, 107.266388460019, None, None, None, None, None, None, 98.215826153005, None, None, 110.560183201014, 110.464174324007, 109.103107302983, 72.9190558359887, None, 76.7481157540234, None]"
CC(=O)C1CCNCC1,"[None, None, 80.9706238149922, None, None, None, None, None, None, 94.3547632760154, None, None, 85.2803556270261, None, None, None, None, 93.5873197690269, None, None, None, None]"
C=C(OC(C)C)OC(C)C,"[None, 101.100485025963, 51.6044576329772, 87.7232481639936, None, None, None, None, None, 111.717937306016, None, 93.7065464790112, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/C(C)=N/O,"[None, None, 92.715709768016, None, 107.688702016987, 88.0282175380084, None, 64.6942953730301, 94.3497432040281, None, None, 108.18443412702, 105.550151345072, 87.457184348059, None, None, None]"
COC1CC(=O)C1,"[84.4200407879867, 88.0106472860171, None, None, None, None, None, 95.6273515280127, None, None, 95.6687671220152, None, None, None, None]"
C1CC2=C1CC2,"[None, None, None, None, None, None, None, 92.4835314379958, None, None, None, None, None, None, None]"
CC(C)(C)OC1CC(=O)C1,"[84.65096410001, None, None, 84.5813106010432, 87.5017374870178, None, None, None, None, None, 100.092705572046, None, None, None, None, None, None, None, None, 94.7695467250383, None, None, None, None]"
CCOC1CC(=O)C1,"[87.8041968250033, 85.7666751019754, 88.2083126209817, None, None, None, None, None, 101.414239525991, None, None, 93.8326757880138, None, 95.596603587019, None, None, None, None]"
CCCc1ccno1,"[89.8178732059843, 77.1271311899939, 111.026422387978, None, None, None, None, None, 100.334924046005, None, None, 97.8637936040021, None, None, None, 120.116517762035, 115.210652400008]"
CCc1ccno1,"[78.6877460730844, 110.613521466022, None, None, None, None, None, 100.548277106073, None, None, 86.0459166070908, None, 120.127812924078, 115.222575071085]"
CCCc1ccon1,"[89.6434257039967, 80.0952487599908, 108.280443004027, None, None, None, None, None, 100.319236321009, None, None, 97.1045077140286, None, 89.3911670860272, None, 119.832883694038, 116.862256088011]"
CCc1ccon1,"[81.6633937510266, 107.87507218998, None, None, None, None, None, 100.381359712031, None, None, None, None, 119.846061382969, 116.876688795011]"
C1CNCCN(C2CC2)C1,"[None, None, None, None, None, 88.9054751199694, None, None, None, None, None, 95.3242646809932, None, 87.4960899059964, None, 92.5688726619943, 92.5192994510125, None, 87.9384837510209, None, 96.6087756039961, None, None, None, None, 88.243453125, None]"
N#CCNC1CC1,"[None, None, 71.1218700599961, 94.4338294099942, None, None, None, 80.1046613950384, None, 92.0499227190204, 98.8991834540275, None, None, None, None]"
CCCCOC(=N)C#N,"[None, 88.8671970709233, None, None, None, None, None, None, None, None, None, 97.4433625740292, None, 98.101619515008, None, 96.3483593690115, None, 100.948000339027]"
CCCC(=O)CCCC=O,"[89.2637827589921, 82.6071672869624, 84.4953418679749, None, 85.3418515089779, 84.2004126380061, 83.2396963590062, 85.4660982910209, None, 100.104628243016, None, None, 97.4847781679959, None, 90.0807994769982, None, 89.9822805639973, None, 97.5500391040095, None, 88.5979957099966, None, 88.8559019090232]"
CCOC(=O)N=C(N)N,"[89.1947567690237, 91.1638800109746, None, None, 102.216196027964, None, 108.147411096006, None, 101.335173392012, None, None, 95.4183910309696, None, 106.251706407012, None, None, None]"
COC(=O)N=C(N)N,"[90.1109199090292, None, None, 102.82989983002, None, 108.301778310044, None, 97.3115856840408, None, None, 106.372815644063, None, None, None]"
C=C[C@H](C)[C@H](O)/C=C/C,"[None, None, None, None, None, None, None, 101.516523492983, 109.283829895026, None, 106.759361188015, None, 100.587182664046, None, None, None, 104.799023072042, 108.27542293204, 106.124949589047, 87.0354983000179, None, None]"
Cc1nc(=O)nc(C)[nH]1,"[98.9318139220165, None, None, None, None, None, None, None, None, 94.9145013039933, None, None, None, None, None, 104.396789803023]"
COc1nc(=O)[nH]c(=O)[nH]1,"[None, 110.554535620028, None, None, None, None, None, None, None, None, 99.746948113063, None, None, None, None]"
COC(=O)C1C=CCC=C1,"[None, 99.7149451540011, None, 67.9027488899909, None, None, None, None, None, None, 98.2974023230131, None, None, 67.8280753190011, None, None, 75.6349147880161, None, None, None]"
C#CCO/C=C/C#N,"[None, None, 53.1468747550067, 104.999825951999, None, None, None, 132.384318712023, 86.4387372410264, None, 109.597584395019, 106.596836357033]"
CC(C)N1CNC(=O)NC1,"[80.9649762339708, None, 75.2471142259964, None, None, None, None, None, None, None, None, None, None, 92.0267048860077, None, None, None, 85.3412240000151, None, 104.470208356016, None, None, None]"
CCC(CC)NN,"[None, 79.6377946989686, None, None, 65.5062920189775, 66.0440672320109, None, None, None, None, None, 89.0516847169926, None, None, None, None, None, None, 78.781244913991, None]"
CC(C)[C@H](C)NN,"[85.2684329559849, None, None, None, None, 65.2483858200223, None, None, None, 91.9865443100378, None, None, None, None, 97.9240344680283, None, None, 76.5504504190231, 79.9465291270096, None]"
CN1CC[C@H](C(=O)O)C1=O,"[96.4355831200053, None, None, None, None, None, 112.118915557002, None, None, None, 92.3247716610399, None, None, 91.9802692200536, None, 98.0451437050793, None, None, 112.03169180608]"
CN1CCCC(=O)C1=O,"[95.5595805560055, None, None, None, None, None, None, None, None, 91.1067766920118, None, None, 89.1018854370085, None, 97.9943154759936, None, 89.0962378560228, None]"
CC1=CC(=C(C)C)C=C1,"[107.105118646998, None, None, None, 99.1545796170248, None, None, None, None, 82.8970764450151, None, None, 114.232365869017, 79.3165100910308, None, None, None, None, None, 113.711533399012, 114.15267222604]"
NNc1ncccc1N,"[55.0701898400019, 86.5661215679902, None, None, None, None, None, None, None, 79.652854915002, None, 71.0722968490143, 107.378085062022, 112.926519640032, 111.305663893022, 84.6001358710314, None]"
CN(N)c1ncccc1N,"[54.7037245840353, 53.0000376490207, 81.037767278001, None, None, None, None, None, 104.19222186904, None, 92.7546153260247, None, None, 77.4070002040364, None, 107.221835321024, 112.42262991302, 111.226597759043, None, None]"
CC(C)CC(C#N)C#N,"[88.1813297339785, None, None, 78.1355381529805, None, None, None, None, None, None, None, 95.1309919090175, None, None, None, 100.190596976013, None, 83.7153481809824]"
C#CCCCCC(=O)O,"[None, 124.677253174006, 78.9092567499532, 90.002988361052, 85.9630854190145, 95.4729843140101, None, None, None, 88.6607466100165, None, 99.27568885404, None, 98.5063628200206, None, 92.5243195230355, None, 112.098207760019]"
COC1=CCCC=C1,"[60.7466362540094, 102.429549088032, None, None, None, None, None, None, 96.9005672890441, None, None, 110.239526102039, 76.734938065021, None, 76.0057726070428, None, None, 111.650793842936]"
COC(=N)C(=N)OC,"[84.8109788950341, 105.582154304026, None, 109.795249730019, None, None, None, 103.042625381053, None, None, 100.681309014022, None, None, None, None]"
COC(=O)CN=C=O,"[97.7012687730557, 101.633240167045, None, 86.3094703870674, 88.5377548460774, None, None, 98.9073410710783, None, None, 87.9366012240613, None]"
CCC/C(C=O)=C\N,"[88.4135080639987, None, None, 104.068602595995, None, None, 111.038345059019, 98.7517188390431, None, None, 95.7396756390145, None, 89.4589380580345, None, 91.5705058430181, 108.336918814027, 89.9239222270376, None]"
CCCCC/C(C=O)=C\N,"[89.204169404, 86.1168251239831, 86.9219191709836, None, None, 104.067347577999, None, None, 111.010107153984, 100.077017847014, None, None, 97.1170578939969, None, 96.0069944730173, None, 95.7120652430129, None, 89.158988756007, None, 91.5654857709951, 108.266010296992, 89.8687014349987, None]"
CCO/C=C(/C=O)CC,"[89.1909917149976, 64.8612127669654, 103.827639139997, None, 103.028192674018, None, 107.226855392976, 77.2476129179751, 101.772547165014, None, None, 94.8159823910281, None, 108.772410059998, 88.8408416930255, 88.261023377027, None, 100.763512693029, None, None]"
CC(C)/C(C=O)=C/N,"[72.2990769439845, None, None, 99.0730034470167, None, None, 105.398294167027, None, None, None, 80.7961763130046, None, None, None, None, 103.605500954023, 87.8223945860287, None]"
CC1(C)C[C@H](O)NC1=O,"[80.4071207330238, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.0059888010276, None, None, 103.774928384024, 110.785458932016]"
CCCCNN=C=O,"[88.3683274159701, 87.7684288119866, 85.2138396730157, 70.8150181589861, 64.8869406360431, None, None, None, None, None, 95.9906792390228, None, 97.4697179520339, None, 92.9911862190338, None, 81.3025760760102]"
C1CN2CC[C@@H]2CN1,"[None, None, None, None, None, None, None, None, None, 86.9520396030146, None, 89.4369752430186, None, 92.340459386036, None, 99.017155146015, None, None, 88.8640595260383, None, 94.1119172930222]"
NNC1=NCCCCC1,"[67.6228798760198, 83.1957707290101, None, None, None, None, None, None, None, 84.6541016450378, None, 75.8495228660093, 87.3624304890129, None, 97.7351542590058, None, 97.0787798450222, None, 97.2168318250304, None, 95.2627687990058, None]"
CCNCCC(=O)NCC,"[82.6209724850345, 80.5062671549875, 82.7659270640252, 77.8092334730553, 87.5224452840369, None, None, 97.0411293050103, 83.7360559780728, 100.301038560019, None, None, 90.520055776995, None, None, 87.6630073000387, None, 92.8719595090495, None, 106.591188776011, 91.57991847803, None, 100.93482265006, None, None]"
CC(C)(C)CC(C)(C)N=O,"[82.5783018730352, None, None, 80.277226369995, 51.841028526022, 53.5936611630201, None, 35.5665826109838, None, 98.6939880110106, None, None, None, None, None, None, None, None, 96.0578227020317, None, None, None, None, None, None, None]"
CCC(=O)N(N)CCC#N,"[86.4293246060145, 88.970736055983, None, 80.3073468019903, 79.0880968150011, 68.5666534120268, None, None, None, 100.343709172019, None, None, 91.9601889319973, None, 85.3688343960168, None, None, None, 95.2069204980041, None]"
CNCCCC#N,"[83.0639938390217, 84.4714965260351, 83.6488322270433, 84.2694386280459, None, None, 92.1666393930111, None, None, 93.3068232460217, 90.4717375840099, None, 99.5122597470135, None, 92.000977017037, None]"
O=C1CCC2(CCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 89.4388577700138, None, 97.3435886429957, None, 99.0704934110231, None, 98.0746366280048, None, None, None, None, None, None, None]"
COCC(=O)n1ccnc1,"[86.6031445990394, 79.0466812210343, 84.6183336320568, None, 84.7927811340444, None, None, None, None, None, 98.0169058000435, None, None, None, None, 119.148271375054, 116.173878715073, 114.735000578067]"
C/N=C(\N)N(C)C,"[80.7346804310172, None, 95.3455999870107, None, None, None, 87.9096183370225, None, None, 98.2070410270272, None, 89.4896859989568, None, None, None, None, None]"
O=CCCC(=O)CO,"[None, 86.0929797820076, 78.4223097660055, 88.8935524490351, None, 84.8781223580429, 91.8855153610431, 91.438101444067, 91.8447272760391, None, 91.9790142020568, None, 79.1138246840431, None, 110.31984725405]"
CC1=CC(=O)[C@H](C(C)C)C1,"[105.668750546022, None, None, None, None, None, 86.7543742679786, None, None, None, 87.4772646360083, None, None, 115.088288145032, None, 94.2242414039883, None, None, None, None, None, None, None, None]"
C#CC#CC(C)=O,"[None, 161.394687290973, None, None, None, None, 132.989864896992, 94.4614398059958, None, None]"
COC(=O)c1n[nH]c(C)n1,"[None, None, None, None, None, None, None, 112.367409120981, None, None, None, None, None, 107.810438763036, 92.3818749800384, None, None]"
C/N=C(\N)NN,"[84.5938607810115, None, None, None, None, 88.180074716053, None, None, 101.78446983602, None, None, 78.9374946550246, None]"
N#Cc1cn[nH]c1,"[None, None, None, None, None, None, None, 117.240016506021, 114.160829843055, 120.008586214022]"
Cc1cccn2cccc12,"[105.790487292, None, None, None, None, None, None, None, None, None, None, 87.8776153780319, None, None, 112.078127472034, 113.412211606019, 113.983872305038, 118.852714636015, 117.032938536009, 118.032560373017]"
O=COCCCO,"[None, 100.199382101991, 94.9690945869982, 89.3830094689765, 87.2036707119856, 95.4284311749799, 98.347603043029, 97.6165550580199, None, 96.0615877560221, None, 93.3388262050122, None, None]"
CN(C)CC1=CCCCC1,"[80.6336514820226, None, 67.9485570470179, 91.9978394720092, None, None, None, None, None, None, 91.4600642590115, None, None, None, None, None, 83.7266433429895, None, 108.042617092985, 83.0727789649996, None, 97.2883678509924, None, 97.2557373830035, None, 85.0130367929876, None]"
C1=N[C@@H]2CCCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 104.906327110985, None, 97.4703454609967, None, 98.3243852100163, None, 91.1739201549849, None, 93.4204023749846, None, 89.8316784039851, None]"
OCCCN1CC1,"[98.555308522004, 89.8768590520137, 88.3444820740303, 81.8535289780103, None, None, None, None, 91.9501487880226, None, 99.6929823390209, None, 93.7617672710145, None, 107.245053154001, None, None, None]"
O=Cc1ccc(O)cn1,"[None, 96.1042583680214, None, None, None, 114.24303352199, None, None, None, None, 113.759851591997, 111.567962655038, 90.3744736890058, 105.585919358017]"
CCCC[C@H](N)C#N,"[None, 87.8594176169708, 90.3198804059653, None, None, None, None, 100.321118848004, None, None, 96.37722478301, None, 97.6077699320064, None, 98.955659263992, None, None, 101.829022975014, None]"
O=C(CCCO)NO,"[None, 90.3493733289979, None, 88.3708374520351, 97.0524244670174, 81.0515724759305, 73.2886586370186, 92.1923672620175, None, 97.1227054750183, None, 94.2091811880263, None, 103.906077765013, 91.9790142020211, 74.6898862340122]"
CCC(=O)CC(OC)OC,"[83.6864827670553, 85.979400653009, None, 83.9443889659748, 81.2642980270355, 87.4013360470216, None, None, None, 99.3735802580426, None, None, 88.4593162210257, None, 93.0388769030204, None, 93.6532082140389, None, None, None, None, None, None]"
CC12CCCN1CCC2,"[80.844494505954, None, None, None, None, None, None, None, None, None, 100.514391620016, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN1C(=O)C=C(C)C1=O,"[85.6612535900632, None, None, None, None, None, 112.055537148055, None, None, None, 102.03296340007, None, None, None, None, 116.713536454995, 85.4359778590613, None, None]"
C=C(C)CCC/C(C)=C/C,"[None, 98.2672818909821, 96.9658282249864, 75.9499243059698, None, 96.8321688080028, 97.7169564980161, None, 100.546394579006, 110.440328981995, None, 88.1254814330125, None, None, 86.3213930580016, None, 96.3257690449972, None, 86.0170511929853, None, 86.8798760680184, None, None, 106.235391173018, 85.1021430710124, None, None]"
CC(C)N1CC[C@@H]1C(=O)O,"[85.6085428339823, None, 84.9534234379955, None, None, None, None, None, 112.457770417003, None, None, None, None, 91.7286381110112, None, None, None, 95.0958514049992, None, 101.158215853996, None, None, None]"
CC(C)(C)N1CC[C@@H]1CO,"[80.6593793509933, None, None, 80.4566939440056, None, None, None, None, 97.4621878439816, None, 100.122198495007, None, None, None, None, None, None, None, None, 92.1076535470173, None, 104.096212992033, None, None, 96.4073452150053, None, 106.178287854019]"
Cc1cc2cnccc2o1,"[113.28043471603, None, None, None, None, None, None, None, None, None, None, 87.2086907840086, None, None, 118.773020993038, 105.88524115101, 106.578011087009, 114.36226023201]"
Nc1cccc2[nH]ncc12,"[107.443345998, None, None, None, None, None, None, None, None, None, None, 90.7014058780008, None, 112.666103405012, 110.69886269002, 113.628074702009, 96.6338759640041, 114.374810412014]"
CC(C)C1=NN(C)C(=O)C1,"[71.3979740200481, None, 101.998450405014, None, None, None, None, None, None, None, None, None, None, 78.1838563460368, None, None, None, 92.5349871760442, None, None, 76.9489186340158, None]"
CCCC1=NN(C)C(=O)C1,"[89.9214121909726, 72.3040970159718, 104.55492207098, None, None, 88.6212135429737, None, None, None, None, 100.715194500008, None, None, 97.2187143519899, None, 82.0913548890162, None, 92.5412622659927, None, None, 77.1057958840121, None]"
COC(=O)CCNC(C)=O,"[90.7340363460611, 100.274683182015, None, 94.6089044210515, 79.3899286440237, 97.4872882039896, 99.3283996100496, 89.8705839620296, None, 98.2967748140147, None, None, 92.7019045700151, None, 90.2577570150508, None, 108.661340967028, 97.4195172321607, None, None]"
CCc1cc(C)no1,"[None, None, None, None, 109.434432055038, None, None, None, 100.487408733048, None, None, None, None, 119.714912002014, 92.7954034110288, None, None]"
Cc1noc(C)c1C#N,"[112.705008962985, None, None, None, 115.578372674007, None, None, None, None, 93.2039117699961, None, None, 90.0481690090093, None, None]"
CC(C)(C)N1CC[C@@H]1CN,"[79.9816696309922, None, None, 78.8063452739633, None, None, None, None, 86.6935058949896, None, 100.018032001021, None, None, None, None, None, None, None, None, 92.1609918119897, None, 101.439967394998, None, None, 87.2356736710119, None, 99.4043281990006, None]"
Cc1noc(C)c1N,"[None, None, None, None, 112.399412079972, None, None, None, 92.2601382340247, None, None, None, None, None, None, None]"
CCc1cc(C)on1,"[81.4406280559827, 107.276428603994, None, None, 112.085030071016, None, None, None, 100.334924046041, None, None, None, None, 119.564937351036, 90.0412664100267, None, None]"
C1=CC[C@@H]2NC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 108.277932967998, 108.262245243001, 82.1591258610235, None, None, 92.7985409560208, 93.0093839800236, None, None, 82.8205203469944, None]"
CCCCCC#CCCO,"[89.4313276619972, 86.8861511579669, 89.5072562509838, 78.2227619039743, 127.146501088978, None, 126.219670296, 77.1829794909956, 98.1367600189906, 100.382614730028, None, None, 97.1735337040327, None, 95.857647331002, None, 97.6222026390056, None, 88.4091155010454, None, 89.772692558027, None, 94.3880212530028, None, None]"
NCCC(CN)CN,"[84.9157728980192, 79.0171882980374, 86.1908711860102, 77.3724872090165, None, None, None, 95.2709264160209, None, 89.5455343000299, None, 94.5643512820213, None, 92.2287627840326, None, None, None, None, None, None, None, None]"
CCOC(=O)[C@@H]1C=NCC1,"[90.360668491005, 93.5264513959665, 100.147926363978, None, None, None, None, None, None, None, None, None, None, 96.242937857028, None, None, 105.232004282019, 85.4937086870225, None, 96.202149772024, None]"
O=C1/C=C\CC/C=C\C1,"[None, None, None, None, None, None, None, None, None, 102.972971882015, 101.562331650045, 82.2777250620451, None, 83.3783758480128, None, 105.203766377019, 104.46079572104, 83.6162017590187, None]"
CCN1C(=O)C[C@@H]1C,"[81.8786293380182, 96.4763712050094, None, None, None, None, None, None, 100.42779537802, None, None, 89.8115981160358, None, 100.296645997031, None, None, 100.036229762046, None, None]"
CCC/C=N/OC,"[89.8410910390327, 73.4072578380046, 99.8881376379919, None, 53.1989580019822, 64.416936395017, 100.418382743009, None, None, 97.4540302270022, None, 83.1706703690021, None, 103.201385158009, 96.3402017519964, None, None]"
CCC/C(C)=N/OC,"[89.5085112690163, 74.8404883939886, 97.2199693699868, 97.7188390249757, None, 53.6495094639861, 64.6014240409792, 100.528824327015, None, None, 96.9601806440006, None, 84.9189104430113, None, 88.8075837160025, None, None, None, None, None]"
CCCC(=O)/C=C/C=C/O,"[89.3215135870247, 81.8014457309991, None, None, 98.4850275140031, None, 117.954749257, None, 113.127950029023, 100.039994816037, None, None, 97.5456465410206, None, 89.0134066680179, None, 109.700495871044, 105.728991410012, 110.48299959403, 109.823487635019, 75.6380523330438]"
CN(C)c1ccncn1,"[82.236936976934, None, 100.54513956101, None, None, None, None, None, None, None, None, None, None, None, None, 111.695974491036, 105.525050984992, 105.791742310032]"
C=CC(O)O,"[None, 98.2515941660217, 86.5422762260147, None, 110.211288197039, None, 109.271907224021, 78.7398293200243, None, None]"
C=CCc1ncc[nH]1,"[None, 89.3629291809915, 95.4152534859775, None, None, None, None, None, 109.770149370011, None, 106.700375342021, 77.7050669789972, None, 115.598452961992, 119.003944305026, 95.3989382520187]"
C/C=C/Cn1ccnc1,"[102.432686632952, None, 94.3685684739806, 69.1056836429857, None, None, None, None, None, 87.3166223319858, None, None, 106.559813326019, 108.79186283902, 80.1523520789893, None, 118.672619553006, 115.269638246002, 114.862384904995]"
C=CCN1C=CN(C)C1,"[None, 89.6609959559524, 40.2427796790199, None, None, None, 54.2287002710219, None, None, 109.031571277021, None, 105.565211560998, 74.2468648800249, None, 98.9475016470126, 99.3196144840005, 90.0895846030117, None, None, 80.4836768310089, None]"
COC(OC)=C(C)C#N,"[None, 101.020163873952, None, None, None, 112.303403203036, None, None, 96.5290819610189, None, None, None, None, None, 87.4025910650185, None, None]"
COC[C@H](C)C#N,"[85.0124092839536, 87.4891873069782, None, None, None, None, 96.1042583680214, None, None, 94.9006961059925, None, None, 101.916246726008, None, None]"
CCn1[nH]c(=O)ccc1=O,"[82.0474292589844, 69.0937609719801, None, None, None, None, None, None, None, None, 100.464818408998, None, None, 88.3325594030247, None, 79.2543867000092, 113.31055514799, 113.047001368013]"
CCCCC1=CCC(=O)O1,"[89.4451328599623, 88.6299986689872, 75.7692017138911, 110.050645892945, None, None, None, None, None, None, 100.243935240985, None, None, 97.1936139920176, None, 97.9616850080403, None, 85.1881118040093, None, 117.226838817018, 75.5922441760168, None]"
COC(=O)NNC(C)C,"[None, 101.298777870033, None, 85.9863032520273, 78.9801652670239, 68.8440123900043, 86.3540235260263, None, 98.1612328700359, None, None, 79.0642514730256, 85.1046531070417, 93.1957541530524, None, None, None, None, None, None]"
CNNC(=O)OC,"[68.3382401359971, 77.8136260359728, 85.1548538269863, None, 101.273050000991, None, 95.702652608001, None, None, 83.867205359027, 78.7291616670155, 98.1662529420232, None, None]"
COC(=O)/N=N/C(C)C,"[None, None, None, 53.154404862952, None, None, None, None, None, None, None, 73.5133068589865, None, None, None, None, None, None]"
COC(=O)/N=N/C(C)(C)C,"[None, None, None, None, None, None, 65.5621403200148, None, None, 99.0692383929906, None, None, 101.746819296008, None, None, None, None, None, None, None, None]"
CCNNC(=O)OC,"[86.7888872629628, 68.5942638079571, 77.8305687789657, 85.3619317969985, None, 101.28748270799, None, 100.538236961991, None, None, 93.9512749889997, None, 84.0818134370202, 79.0491912569923, 98.1838231940145, None, None]"
COc1cnc(=O)[nH]c1N,"[51.136335918982, None, None, None, None, None, None, None, 114.783946280015, None, 96.2667831990035, None, None, None, 85.849506290016, 84.2117078000133, None]"
C/C=C/C=C/[C@H](C)O,"[102.561953486983, None, 115.870164358984, None, None, None, None, 81.6910041469926, None, None, 106.936318725996, 108.242792464015, 107.48978166399, 108.753584790009, None, 101.516523493018, None, None, 104.641518313011]"
N[C@@H]1C[C@H](N)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.533466236011, None, None, 99.8981777820379, None, None, 101.507110858006, None, 106.668372383031, 106.715435558019]"
Cc1ccc2c(c1)NCC2,"[102.273926855997, None, None, None, None, None, None, None, None, None, None, 89.4131299010074, None, None, 111.793865895038, 110.843817269011, 112.100090287014, 85.1605014080077, 89.344103911039, None, 84.2098252730181, None]"
C=C1C2CCC1CC2,"[None, None, None, None, None, None, None, None, None, 109.115029974024, None, 107.197362470015, None, None, None, None, None, None, None, None, None]"
CCC1=C(C)[C@H](O)CC1,"[75.3701059899713, 103.794381162974, None, 106.326379978002, None, None, None, None, None, 100.026817126998, None, None, 83.8345748910024, None, None, None, None, None, 103.233388117, 95.7164578060018, None, 84.4865567419971, None]"
C[C@@H]1CCC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, 101.291875271015, None, None, None, 98.0238083990261, None, 91.4493966060028, None]"
CCN(C)C(=O)N(C)CC,"[82.3523986329992, 82.4942156669622, 82.5801843999948, 84.8969476279954, None, None, None, None, None, 100.407087580966, None, None, 91.2956569010343, None, 90.9279366269996, None, None, None, None, None, None, None, None, None, None]"
NNc1ccncc1N,"[55.2396172700378, 87.7383083800269, None, None, None, None, None, None, None, 82.0386441330423, None, 79.1408075710463, 111.968313397026, 106.277434276019, 105.76036686004, 85.3192611850349, None]"
OCc1cnncc1CO,"[85.256510285015, 100.220717408008, None, None, None, None, None, None, None, None, 104.046012272017, 77.8017033650386, None, 107.500449317034, None, None, None, None]"
O=c1o[nH]c2ccccc12,"[None, None, None, None, None, None, None, None, None, None, None, 78.852153431026, 113.368913485021, 111.168866931011, None, 113.479355069027]"
CCC(CC)C(=O)N(C)C,"[None, 80.7390729939704, None, None, 81.7173595249617, None, 90.1485704490055, 88.7856209009509, None, None, None, None, None, None, 92.1063985289848, None, None, None, None, None, 91.0170429049886, None, None, None, None, None]"
CCC/C=C/CCCO,"[89.9527876409647, 74.0987727559708, 100.022424563974, None, 98.8452176799854, 74.6836111439924, 86.3697112510223, 94.8988135789973, 100.394537400997, None, None, 97.6460479810168, None, 84.2851263530063, None, 106.458156867991, 106.798894255022, 82.4810379779954, None, 96.9652007159879, None, 93.2321496749962, None, 104.032207074016]"
CC/C=C/CCCCCO,"[75.4372494529801, 99.539242633981, None, 99.7331429149908, 74.4112722380022, 86.9576871840003, 87.6015114179799, 85.7396922150078, 95.0469057029801, 100.527569309018, None, None, 83.4925824860098, None, 106.766263786997, 106.362147991019, 84.1006387070084, None, 97.6473029990136, None, 92.9623208049997, None, 97.3743365839894, None, 93.4091072130131, None, 103.618051133992]"
CCCNC(=O)NN(C)C,"[90.3311755680081, None, 96.3402017520321, 100.793005616026, None, 78.5503216020034, 71.2925525079932, 64.9264737030146, None, 99.8850000929998, None, None, 97.6435379450231, None, 92.2475880540207, None, 105.373193807019, 88.6632566460459, 94.0479113750411, None, None, None, None, None]"
CC(=O)NN1CCOCC1,"[89.9622002759766, None, 78.7203765409664, 74.9371247799943, None, None, None, None, None, None, 98.5371107610143, None, None, 90.3035651720422, 94.8222574810122, None, 95.7930139040225, None, None, None, None, None]"
CN1CCN=C(NO)C1,"[81.5554622030138, None, None, None, None, 83.803826949973, 65.5746904999832, None, None, 92.4421158439933, None, None, 91.8710826540439, None, 87.2199859460158, None, 79.65536495096, 70.8608263160131, 79.7325485580148, None]"
CC(=O)NN1CCCCC1,"[89.8699564529955, None, 77.9824259569747, None, None, None, None, None, None, None, 100.151691418004, None, None, 83.4963475400003, 93.973865313014, None, 99.7419280410043, None, 97.9045816890061, None, None, None, None, None]"
C=CCC#CCCCC,"[None, 87.9453863499678, 109.37105364602, None, 124.316435498989, 77.8544141210125, None, 89.6214628890165, None, None, 106.211545831043, None, None, 88.0269625200115, None, 98.7172058440233, None, 97.3981819260362, None, 100.127846076029, None, None]"
C[C@](O)(CO)C(N)=O,"[None, None, None, 101.242929569031, None, 106.754341116028, None, 103.476861609027, None, None, 107.143396696044, 97.5142710910285, None, 105.486772936018, 117.630954613032, None]"
C#CC/C=C/C,"[None, 109.760736734999, 89.0115241410048, None, 101.905579073017, 131.547221706014, 76.8529097570264, None, 108.566587108, 106.540360547015, 87.2118283290007, None, None]"
C#C[C@H](C)C=C,"[None, None, None, None, None, 131.489490877999, None, 102.337305264997, None, None, 106.668999892011, 109.682925618999, None]"
O=C1COC(=O)O1,"[None, None, None, None, None, None, None, 89.1495761209951, None]"
COC(CC(C)(C)O)OC,"[None, 88.2214903099841, 89.7733200670255, 86.5159208479385, 86.6847207689761, None, 97.9955704939904, None, None, None, None, None, 94.1621180130381, 102.518027857022, None, None, None, None, None, None, None, 107.369927445007, None, None, None]"
COC(C=C(C)C)OC,"[None, None, 96.1757943940192, None, 97.4816406230038, None, None, None, None, None, None, 81.9407527290397, 109.444472199013, 88.0846933479728, None, None, None, None, None, None, None, None]"
C1COC2OCCCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.98340676501, None, None, None, None, None, None, 97.6924836470066, None, None]"
CC(=O)[C@@H]1CCNC1=O,"[88.9738736010107, None, None, None, None, None, None, None, None, 94.848612859017, None, None, None, 97.9008166350156, None, 92.6924919350032, None, 108.625572954012]"
CO[C@@H]1CCC=CC1=O,"[87.3034446430191, None, None, None, None, None, None, None, None, 95.6650020680247, None, None, None, 98.5126379100047, None, 81.8572940320008, None, 107.224345357018, 111.215930106035]"
CC/C=C(/C)C#N,"[73.2917961820107, 102.932811306009, None, 98.2773220349925, None, None, 100.676916451034, None, None, 80.2803639150228, None, 107.801026128024, 89.1389084680221, None, None]"
C/C=C(/C)C#CC(C)(C)C,"[103.776810910983, None, None, 135.572691940963, None, 115.46416603601, 72.5833385209802, None, None, 82.9943403400193, None, None, None, 88.8126037879898, None, None, 101.506483349008, None, None, None, None, None, None, None, None]"
CCOC(=O)C#CCO,"[90.3035651720065, 95.852627258979, None, None, 121.969551838958, None, 121.212775985014, 81.1707991859862, 101.625710059028, None, None, 96.0339773600205, None, 79.1320224450328, None, 104.682933907014]"
C[C@H](O)C#CC(=O)O,"[None, None, None, None, 122.726955202007, None, None, None, None, None, None, 108.333781269035, None]"
C1CC12C1(CC1)C21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 105.725226355915, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@](C)(O)C(=O)O,"[None, None, None, None, None, None, 108.661340966993, 108.377706899031, None, 107.242543118008, 102.024178274021, None, None, 106.886745515014, None]"
COCCOCCN,"[83.9707443440153, 85.4397429130161, 82.5964996339893, 86.3784963770002, 86.4349721870003, 80.3167594370022, 88.6118009080331, 95.5037322550038, None, None, 94.9032061420219, None, 94.9458767540211, None, 94.579411498019, None, 90.7635292690223, None, 99.46331404503, None]"
CC(=O)CCOCC(C)C,"[85.1178307960441, None, 83.6889928030132, 80.0011224100501, 84.6296287940282, 87.3505078180429, 84.1395442650172, 88.281731174046, None, 93.7078014970437, None, None, 90.3914164320344, None, 92.4822764200346, None, 93.7222342040429, None, 95.400820779014, None, None, None, None, None, None]"
O=C1CCC/C1=N/O,"[None, None, None, None, None, None, 60.048218737025, None, 89.0661174240275, None, 96.8365613710274, None, 80.7378179760449, None, 76.1425695690185]"
N=c1cc1,"[None, None, None, None, 89.7457096709882, 101.216574190991, None]"
O=C1C=CN[C@@H]2N=NC=C12,"[None, None, None, None, None, None, None, None, None, None, None, 115.563312458009, 109.63962749802, 91.2316509830175, None, 118.174377407016]"
CN1C(=O)C[C@H](C#N)C1=O,"[None, None, None, None, None, None, None, None, None, None, 95.5545604840182, None, None, None, None, None]"
CC(=O)[C@]1(O)C=CCCC1,"[85.2652954110285, None, None, None, None, None, None, None, None, None, 93.8766014180099, None, None, 104.10123306402, 109.45576736102, 107.306549036024, 82.1478306990163, None, 94.2706770700137, None, 95.9166331770314, None]"
C=CCCC(=O)C1CC1,"[None, 99.2788263990321, 69.7413502599859, 84.8875349929835, None, 96.2297601679899, None, None, None, 109.718693632034, None, 105.771034513013, 84.4790266340161, None, 90.4372245890257, None, None, None, None, None, None]"
CCCOC(=O)NC(N)=O,"[90.6279873249722, None, None, 103.25535093198, None, None, None, 107.410088020977, None, 100.342454153986, None, None, 98.040751142019, None, 96.8924096719934, None, 118.072720949023, None, None]"
CC(C)OCCCCO,"[86.7186062550332, None, 86.2762124100087, 89.571889677999, 87.1446848659919, 92.2645307970136, 88.9010825570161, 98.5295806529976, None, None, None, 94.0554414830221, None, None, None, 93.459307933029, None, 97.0699947190087, None, None, None, 92.376227399017, None, 105.742796608013]"
NCCc1nn[nH]n1,"[None, 74.2958105820084, 113.432291894003, None, None, None, None, None, 98.3745859300322, None, 91.0766562600165, None, 90.5169182320385, None, 111.133726427028]"
CCC[C@H](N)c1nn[nH]n1,"[88.6475689210141, 88.5283422109941, None, None, None, None, None, None, None, None, 100.19185199401, None, None, 96.5391221049936, None, 98.4360818120197, None, None, 100.883366912012, None, 109.663472839995]"
CC[C@H](N)c1nn[nH]n1,"[90.3506283469947, None, None, None, None, None, None, None, None, 99.6396440740129, None, None, 98.2628893280289, None, None, 100.931685104997, None, 109.778306987026]"
CC1CC(C#N)C1,"[90.9329566989869, None, None, None, None, None, None, 100.58718266401, None, None, 96.8265212270171, None, None, 90.9398592980052, None, None]"
C=CC(=O)N1CCCC1,"[None, 96.9300602119697, None, None, None, None, None, None, None, 110.449114108009, None, 107.28395871201, 89.9107445379995, None, 97.6761684130121, None, None, None, None, None]"
C1=NO[C@]2(C1)CCNCN2,"[None, None, None, None, None, None, None, None, None, None, None, 111.942585528019, 83.7467236310102, None, 99.4539014100181, None, 94.1847083370167, None, 98.5264431080055, 91.4650843310345, None, 99.8235042110124]"
CC(=O)C1=C(C)CNC1=O,"[None, None, 104.436950378993, None, 110.735885720998, None, None, None, None, None, 93.7699248880295, None, None, 86.2115789830292, None, None, 73.6651640370311, None, 108.356371593013]"
C#C/C=C/[C@H](C)O,"[None, 137.314656924988, None, None, None, None, 129.205985627022, 99.8109540310084, 109.316460363015, None, 101.535348763006, None, None, 104.788355418997]"
CC1=C[C@](C)(C#N)N=N1,"[112.666103405012, None, None, None, None, None, None, None, None, 88.7887584460144, None, None, 118.479346780995, 102.553795870003, None, None]"
C=C[C@@H]1CC[C@H](O)[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, 109.453884833989, None, 106.335792613014, None, 99.1734048870129, None, 99.0773960100056, None, None, 104.213557174986, None, 103.862152135017, 99.3365572269934, None]"
NCCCC(CN)CN,"[86.7480991780301, 79.6290095729908, 86.0534467150004, 86.2291492350205, 79.2713294430021, None, None, None, 96.3991875979902, None, 89.6258554520054, None, 93.5000960179974, None, 92.97236094901, None, 93.7981627929939, None, None, None, None, None, None, None, None]"
CN[C@H](O)[C@H](O)CO,"[81.6803364939838, None, None, None, None, None, 97.386259254995, 92.9453780620068, None, None, 96.4424857190236, None, 105.852610683021, None, 105.031828911025, 93.7259992580334, None, 103.29613901702]"
Cc1cccoc1=O,"[108.557801982004, None, None, None, None, None, None, None, 86.3239030939953, None, None, 110.191207909018, 115.27654084502, 110.883350336018]"
C1=C[C@H]2CC[C@H]3C=CC1C23,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.873559538015, 111.343314432999, None, 97.0084988370213, None, 96.9915560939927, None, None, 111.599965613993, 111.795748421998, None, None]"
CC(C)(CC=O)C(=O)O,"[79.5687687090359, None, 71.022096129034, 85.4234276790216, None, 90.5746490600712, None, 112.072479891048, None, None, None, None, None, None, 91.3690754540629, None, 88.6864744790586, 113.862135558953]"
CNC1=CC(=O)C=CC1=O,"[81.3270489270197, 113.547753549997, None, None, None, None, None, None, None, None, 87.7238756730634, None, None, 99.9006878180315, 113.596699252016, 111.794493404037, 112.000943865015]"
CC[C@H](C=O)c1ccco1,"[89.8881542140209, None, None, None, None, None, None, None, None, None, 99.8680573500426, None, None, 97.571374410027, None, None, 89.3804994330185, 118.359492562012, 118.397770611023, 118.058288242024]"
Cn1ccc(=O)o1,"[67.5670315750181, None, None, None, None, None, None, 91.1801952450048, None, None, 115.099583307039, 120.924121845029]"
COc1ccno1,"[59.5713118970163, 109.747559045997, None, None, None, None, None, 98.6042542240231, None, None, 121.608106655014, 114.678524768032]"
C=CC(=O)Cc1ccco1,"[None, 95.3525025859933, None, None, 103.075883358005, None, None, None, None, None, 108.489403500999, None, None, 76.2034379420075, None, 118.651284246989, 118.378945340999, 118.074603476018]"
O=C1NCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 106.342067703034, 86.4035967370438, None, 93.0802924970229, None, None, 107.395655314049, None, None]"
C=CC[C@H](C)N,"[None, 100.121570986009, None, None, None, 109.979109867001, None, 105.509363259996, 84.8097238770016, None, None, 100.864541642006, None, None, 99.2261156430047, None]"
COC(=O)c1ncco1,"[95.7152027879693, None, None, 107.735137683012, None, None, None, None, None, None, None, None, 116.754324539999, 119.051007479907]"
C=C/C=C/C=C/C=C/C,"[None, 116.821468002972, None, None, None, None, None, 102.598976517996, 110.301649492989, None, None, 108.695226453014, 108.213927050016, 108.487520974003, 108.286718094011, None, 106.961419086004, 76.7355655739838, None, None]"
CCCC[C@@H]1OCC[C@@H]1C,"[89.0830601669847, 87.3116022599985, 88.1179513249958, None, None, None, None, None, None, None, 100.025562109037, None, None, 96.9777508960276, None, 97.0781523360238, None, 98.0727541010452, None, None, 91.6276091620166, None, 96.2197200240153, None, None, 99.6515667450184, None, None]"
COC(OC)c1ncn[nH]1,"[None, 77.1817244729988, None, None, 106.364658027013, None, None, None, None, None, None, None, None, None, None, None, None, 116.827743093027, 113.545871023038]"
CC1(C2(C)C=C2)C=C1,"[88.6852194609904, 88.9826587269885, None, None, None, None, None, None, None, 96.2341527310145, None, None, None, None, None, None, None, None, None]"
O=Cc1ncn[nH]1,"[None, 103.825756613038, None, None, None, None, None, None, 117.451487039022, 114.916978188036]"
COC(=O)N1C=C[C@@H]2C[C@@H]21,"[None, 99.7946387970139, None, 84.4903217959876, None, None, None, None, None, None, None, 98.1919808110296, None, None, 116.347698708026, 116.061554604, None, 108.386492025009, None, None]"
N#Cc1cnc(C#N)cn1,"[None, None, None, None, None, None, None, None, None, None, 109.219196468011, None]"
N#Cc1ncc[nH]1,"[None, None, None, None, None, None, None, 116.487005706031, 119.738757344026, 98.3225026830211]"
Cc1c(C(=O)O)cnn1C,"[113.801267185999, None, None, None, None, None, None, None, 97.7376642950352, None, 89.5248265030465, None, None, 113.159952988049, 116.212156764048, 93.4536603520433, None, None]"
CCOC(=O)/C=N/O,"[None, 97.6309877649835, 100.441600576021, None, 99.5994834980073, None, 65.773610853016, 102.171642889005, None, None, 95.9624413340228, None, 106.229116083034, 79.7909068950101]"
COC(=O)/C=N/O,"[96.438093155999, 100.39767494599, None, 100.073252792988, None, 65.85455951399, None, None, None, 106.308809726011, 79.8398525969936]"
CC(C)/C=N/C(N)=O,"[74.9854429729794, None, 94.2581268900097, None, 80.9781539229732, None, None, None, None, None, 80.1178390840051, None, None, None, 101.371568913992, 114.696095020023, None]"
CC1=N[C@@H]1C(=O)O,"[98.5615836119882, None, None, None, None, 108.515758879003, None, 92.5004741810243, None, None, None, 109.863020702026]"
CC[C@@H]1C=C1C,"[84.9998591040031, None, None, None, 102.787856727001, None, 99.911982980003, None, None, 93.5766521160003, None, None, 107.182929762998, 86.2598971759964, None, None]"
N[C@@H]1CCC[C@@H]1O,"[None, None, None, None, None, None, None, 99.2631386740361, None, None, 95.6882199010374, None, 95.2238632410327, None, 97.7351542590415, None, None, 105.371938789022]"
ON1C2CCCC1CCC2,"[64.1602852139872, None, None, None, None, None, None, None, None, None, None, 70.3010882879995, 96.0270747610023, None, None, None, None, None, None, None, None, None, None, None, None, None]"
c1cc2c(cn1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 106.263629078018, 111.800768494021, 105.459162540016, 86.7004084940078, None, 91.3257773329939, None, 94.1589804680104, 75.5953817210089, None]"
N#Cc1ccc(CO)nc1,"[None, None, None, None, None, 98.157467816081, 85.8225234030127, None, None, None, 112.657318279034, None, 75.9129012750276, None, 103.857759572028, None]"
CC(C)(C)CNNC=O,"[85.8802542310453, None, None, 81.2655530449967, 69.3472746080535, None, 81.4192927500365, None, 99.6070136060596, None, None, None, None, None, None, None, None, 94.7475839100224, None, 80.2778538790291, 83.5666285480368, 94.8272775530709]"
CC(C)(C)CNN,"[86.8547757080104, None, None, 77.748992609029, 67.4019967080424, 65.3381196070097, 99.8699398770378, None, None, None, None, None, None, None, None, 91.0722636970276, None, 76.7813737310108, 80.1259967010202, None]"
CC(C)(C)CNCN=O,"[87.4414966230272, None, None, 75.8093622900037, 82.4528000729954, 49.2833018419877, 30.59106374999, None, 99.9163755430276, None, None, None, None, None, None, None, None, 88.6889845150166, None, 92.3429694220296, 60.8595878740096, None]"
CC(C)(C)NNC=O,"[85.1881118040093, None, None, 68.5365329800316, None, 80.9668587610374, None, 100.915369871002, None, None, None, None, None, None, None, None, 83.0665038750154, 77.5481897290366, 95.0801636800031]"
CNNC(=O)C(C)(C)C,"[71.5059055679896, 77.1660367480384, 78.6130725019876, None, 84.9007126819859, 79.8850332450222, None, None, None, None, None, 86.1933812220395, 77.3047162370093, None, None, None, None, None, None, None, None, None]"
CC(C)CNC(C)(C)C,"[88.1612494460292, None, 78.0840824150034, 82.1748135860195, 79.6980355630306, 80.743465556995, None, None, None, None, None, 96.1638717230136, None, None, None, 89.5882049120291, None, 93.3915369610218, 99.982891497038, None, None, None, None, None, None, None, None]"
CN(C)[C@@H]1CO1,"[79.5530809840042, None, None, None, None, None, 92.1114186010078, None, None, None, None, None, None, 103.59671582801, None]"
CCCCC/C=C\CC=O,"[89.6164428169935, 86.9231741889804, 87.9278160980122, 73.3382318480005, 98.7975269959988, None, 91.7876239570049, 69.049835341984, None, 100.161731562015, None, None, 93.6130476379976, None, 96.8811145100219, None, 96.6683889590239, None, 82.8594259050389, None, 105.235769336009, 106.537850511003, 76.7707060780021, None, 87.9510339310249]"
Cc1nc(C(N)=O)co1,"[114.185302693993, None, None, 109.732498830035, None, None, None, None, None, 90.6436750500039, None, None, None, None, 120.922866826997]"
O=Cc1occc1CO,"[None, 109.132600226016, None, None, None, None, 109.67100294794, 83.9042283900049, None, 92.7834807400232, 117.539965808012, 118.855852181007, 70.3487789720218, None, 110.676899875005]"
CC1=NCC(C)(C)N=C1C,"[94.8862633989933, None, None, None, 66.7638200550128, None, None, None, 94.0855619150174, None, 90.3154878430121, None, None, 78.5741669440145, None, None, None, None, None, None, None, 90.6744229910333, None, None]"
C[C@H](O)CCC(C)(C)C,"[None, None, None, 88.2202352919873, 82.8180103110007, 85.9404950949646, None, None, 100.756610094011, None, None, None, 103.621188679019, 95.8463521689949, None, 95.7509708010217, None, 100.012384419999, None, None, None, None, None, None, None, None]"
CCC1=CCCCC1=O,"[78.0671396719748, 102.755853767993, None, None, None, None, None, None, None, 100.07890037401, None, None, 85.6254855770108, None, 106.830897214013, 80.8011963850276, None, 97.2093017170137, None, 90.6706579370428, None]"
C[C@@H]1CN1C[C@H](O)CO,"[None, None, None, 82.7690646089816, None, None, None, 97.7589996009813, None, 98.7592489469885, None, None, None, 105.419629473009, None, 94.8875184169901, None, None, 106.130597169997, 93.6594833039874, None, 105.545758782011]"
O=C1C=C(CO)N=C[C@@H]1O,"[None, None, None, 99.0221752179667, 80.4880693940334, None, None, None, None, None, 113.201996090979, 69.9270929240164, None, 106.68280509003, 103.119181478967, None, 109.057299146027]"
CC1=CCCC(=O)C1,"[101.096092462974, None, None, None, None, None, None, None, 88.5848180210299, None, None, 108.897284351003, 83.0777990370226, None, 88.5044968690187, None, 80.0933662329955, None]"
C[C@@H](C1=CC=CC1)N(C)C,"[None, None, None, None, None, None, None, 80.3280545989737, None, None, 99.6189362770295, None, None, None, 114.267506373035, 113.688943075033, 114.443208893019, 80.5025021010327, None, 90.1366477780356, None, None, None, None, None]"
CNCC(C)(C)CNC,"[80.9580736349882, 82.0938649250456, 78.1436957700312, 86.8848961400057, None, None, None, None, 91.3414650580256, None, None, 91.3477401480098, 90.4309494990416, None, 99.4677066080189, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)O[C@@H]1CC(=O)N1,"[85.2006619840133, None, 84.9170279159804, None, None, None, None, None, None, None, None, None, 92.7219848580001, None, None, None, None, 100.634245838999, None, 108.994548246007]"
CC[C@H](O)C(O)(O)O,"[90.4259294269829, None, None, None, 106.391013404982, None, None, 100.215697336021, None, None, 98.3513680970195, None, None, None, 114.332139800014, None, None]"
C[C@H](C1C=CC=C1)N(C)C,"[None, None, None, None, None, None, None, 78.2622949710172, None, None, 99.8178566300266, None, None, None, 76.4054958399967, None, None, None, None, 90.1008797650189, None, None, None, None, None]"
Nc1ccc(O)c(N)c1N,"[105.865788372024, None, None, None, 112.885104045994, None, 107.384987661005, None, 108.266010297028, None, 81.7964256590118, None, 112.076872454001, 112.288970496001, 75.0117983510198, 82.9912027950272, None, 85.4146425530081, None]"
NC(=O)N/N=C/C=O,"[106.520280259012, None, 89.5279640480029, None, None, None, None, None, None, 101.90118651001, None, 91.2147082400246]"
CO/C=C/C(C)C,"[62.9604880059845, 100.494938841029, None, None, 74.6817286169971, None, None, None, None, 108.343821413045, 112.110757940023, 82.4584476540168, None, None, None, None, None, None]"
CC(C)(C)C/N=N/CO,"[86.7706895019731, None, None, 75.0689016699827, 57.6228964520131, None, None, 88.116696306999, 101.140018093006, None, None, None, None, None, None, None, None, 84.7714458280269, None, 72.6335392410318, None, 106.804541836008]"
CN1CC[C@@H]2C[C@@H]2C1,"[81.8673341760468, None, None, None, None, None, None, None, None, 91.7543659800176, None, None, 90.4296944810447, None, 93.8941716700369, None, None, 107.905192622047, None, None, 88.2039200580285, None]"
CCN1CC[C@@H]2C[C@@H]2C1,"[81.2461002659744, 80.5288574790018, None, None, None, None, None, None, None, None, 99.3811103660236, None, None, 90.5583338260053, None, 90.426556936017, None, 93.9305671920163, None, None, 106.963929122033, None, None, 89.3246511320168, None]"
Cc1n[nH]c(=O)nc1C,"[104.15394382003, None, None, None, None, None, None, 97.8292806090179, None, 89.0466646450053, None, None, None, 92.5776577880078, None, None]"
Cc1cn[nH]c(=O)n1,"[98.6858303940312, None, None, None, None, None, None, None, 92.4289381550266, None, None, 110.184932819034, 99.1006138430184]"
C[C@@H]1OCCCN1C,"[None, None, None, None, None, None, 81.44564812797, None, 101.743054242017, None, None, None, 94.7482114189852, None, 98.8006645409909, None, 90.9348392260178, None, 91.8397072040161, None, None]"
C#CC(=O)OCCCC,"[None, 120.660568065017, None, None, 95.616683875004, None, 88.7875034280175, 89.3867745230383, 132.026011073036, 95.9787565680173, None, 98.154957780016, None, 97.1521983980152, None, 100.363789460039, None, None]"
CN1CCCNC1,"[None, None, None, None, None, None, None, 89.5555744440045, None, None, 90.7120735310095, None, 100.051917487006, None, 90.6599902839984, None, 94.4821476029435, 88.6638841550086, None]"
CC(=O)Cn1ccnc1C,"[87.3994535200264, None, 76.5046422619961, None, None, None, None, None, 110.349340177011, None, 93.7780825050446, None, None, 83.4216739690461, None, 118.665716954024, 115.569587548029, 89.2788429750255, None, None]"
CC1(C)CCCN1N=O,"[77.4440232349786, None, None, None, None, None, 46.3923678789743, None, None, None, None, None, None, None, None, 98.1580953250081, None, 97.0354817239889, None, 90.0368738470021, None]"
NN1CCCCC1=O,"[78.8101103279895, None, None, None, None, None, None, None, 82.137790555006, None, 90.253991960989, None, 97.9428597380165, None, 97.9660775709935, None, 92.5625975720102, None]"
CO[C@@H]1CC(=O)N1,"[84.0749108379663, None, None, None, None, None, None, 95.6273515280127, None, None, None, 100.727117171014, None, 109.353483394029]"
C=CCN(C)CCO,"[None, 92.3900325969821, 65.3519248050106, 79.6723076939885, 82.4986082299867, 80.4523013809811, 97.0135189090086, 109.663472840031, None, 106.890510569005, 78.3633239200118, None, 92.5349871760085, None, None, 91.3458576210145, None, 91.5385028840275, None, 105.413354383025]"
O=C(NO)[C@@H]1CCCN1O,"[None, 83.6438121549846, 75.8030871999482, None, None, None, None, None, 60.4353917899392, None, 87.340467673997, 80.5062671549875, None, 96.9444929190046, None, 96.6652514139962, None, 93.2497199269875, None, 68.8402473359781]"
C#CCOCCOC,"[None, 118.08966369198, 70.9524426299958, 85.7980505519675, 83.0890941989584, 84.2725761730023, 83.8383399449929, None, 81.6935141830219, None, 94.8084522830114, None, 92.6190733820102, None, None, None, None]"
O=C1C[C@@H]2C=CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 93.1010002940063, None, None, 107.612145919002, 107.612773428, 86.3929290839994, None, 97.3699440210005, None, None]"
O=C1C[C@@H]2OCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 96.5774001540396, None, None, 95.3443449690139, None, 98.8646704590433, None, 95.7390481300161, None, None]"
CN[C@H](C)C(N)=O,"[83.4712471800636, None, None, None, 102.85625520806, None, 93.4084797040504, None, None, 94.257499381047, None, 100.948627848061, None, None, 115.101465834034, None]"
NC1=C(N)NCNC1,"[103.939963250999, None, 100.161104053016, None, None, None, None, None, 73.0552252890016, None, 72.602163791004, None, 71.7412214430019, 89.5411417370053, None, 93.7128215689954, 80.0337528780034, None]"
CC1=N[C@H](C)C(=O)N1C,"[105.931049308002, None, None, None, None, None, None, None, None, 92.7759506320065, None, None, None, 101.418632089016, None, None, 93.0903326410332, None, None]"
C#CCOC=O,"[None, 120.32422324101, 80.8319443259856, 100.885249439007, None, 132.17347568802, 86.5102732670241, None, 98.6770452680177]"
CC1(C)CCN(N=O)CC1,"[86.2410719059904, None, None, None, None, 47.2307199029979, None, None, None, None, 99.3522449520251, None, None, None, None, None, 98.7228534250447, None, 88.1173238160331, None, None, None, None, None]"
CCCC(=O)/C=C/C(C)C,"[89.3861470140042, 82.284627660992, None, None, 96.5428871590198, None, 97.7382918039979, 69.8944624559917, None, 100.069487739033, None, None, 97.583924590031, None, 89.4614480940281, None, 106.901178222014, 105.14666305802, None, None, None, None, None, None, None]"
CCC/C=C/C(=O)CCC,"[89.858661291024, 71.0327637819714, 99.7400455139734, None, 96.6608588510073, None, 82.8625634499953, 82.2168566889847, 89.4062273020249, 100.027444635997, None, None, 97.4791305870102, None, 80.8313168170229, None, 104.927034908004, 107.082528323019, 89.3980696850098, None, 97.5757669730159, None, 100.087057990989, None, None]"
C[C@H](C#N)c1ccccn1,"[None, None, None, None, None, None, None, None, None, None, 102.261376675993, None, None, None, 112.741404485, 110.750945936996, 112.800390330994, 106.371560625995]"
CC1(C#N)CC(=O)C1,"[83.1825930400077, None, None, None, None, None, None, None, 102.378720859017, None, None, None, None, None, None]"
C=C1CC(C)(C#N)C1,"[None, None, None, 83.0997618520028, None, None, None, None, 109.684180637014, None, None, None, None, None, None, None, None]"
CCN(C)C#N,"[84.7080674190086, 77.0330048399819, None, None, None, 100.052544996005, None, None, 92.8248963340256, None, 93.1957541529811, None, None]"
COc1c(N)cccc1N,"[50.8495643059927, 103.081530938991, None, 105.019906240019, None, None, None, None, None, None, 96.6194432570048, None, None, 92.9836561110172, None, 112.675516040024, 110.785458932016, None, None, None]"
Nc1cccc(N)c1C=O,"[104.617672971036, None, None, None, None, None, None, 104.461423230038, None, None, 91.7650336330263, None, 113.095947070032, 110.034330659022, None, None, None, None]"
OCC#CCCCO,"[82.1854812389926, 119.479596127002, None, 123.562169681003, None, 87.6215917060363, 95.0638484460086, 103.808186361011, 82.236936977041, None, 87.3178773500183, None, 99.7387904960122, None, 92.6924919350389, None, 103.849601955013]"
C=CC[C@]1(C)CCCC1=O,"[None, 98.5107553830095, None, None, None, None, None, None, None, None, 109.480867720992, None, 105.023043785011, 84.8197640210119, None, 98.7247359520043, None, None, 97.264522509017, None, 96.4889213850133, None, 89.5053737239886, None]"
CON(C)C=O,"[55.3619815249785, 63.9657574240146, 75.2176213029995, 76.5680206710144, None, 97.4747380240213, None, None, 92.8261513520225, None, None, 93.471858113033]"
CONC(C)C,"[54.0247598460374, 56.2204138369871, 69.3773950400131, 85.9110021720034, None, 95.6367641630246, None, None, 79.6948980180028, 92.2971612650383, None, None, None, None, None, None]"
CO[C@](C)(C#N)N(C)C,"[87.6140615979839, None, None, None, None, None, 81.917534896027, None, 95.5827983890182, None, None, 101.722973954032, None, None, 91.4487690970044, None, None, None, None, None]"
CC(C)/N=C/N(C)C,"[76.5592355450009, None, 80.2991891850109, None, 92.297788774001, 83.0432860420384, None, None, None, None, 83.4279490590303, None, None, None, 97.7866099970186, None, None, None, None, None, None]"
CCC/N=C/N(C)C,"[90.4114967201264, 76.2774840040702, 81.2498653201076, None, None, 82.855660851084, None, 99.9747338800943, None, None, 98.7034006460938, None, 85.4868060881113, None, None, 90.5031130341091, None, None, None, None, None]"
CC/C(=N\C)OC,"[83.160002716029, 92.3975627049631, None, 79.6591300050218, 96.2849809599932, 72.6310292050025, 100.169889178994, None, None, 90.0375013560005, None, 87.6523396469943, None, None, 97.6510680530041, None, None]"
CC(C)CCCC(C)(C)N,"[87.1785703519777, None, 85.5232016100194, 86.3784963770002, 87.3159948229874, 79.7055656710116, 81.6947692009831, None, 86.1889886590149, None, None, None, 94.9634470060125, None, None, None, 97.17855377602, None, 94.827905061998, None, 96.2328977130177, None, None, None, None, None, None, None, 99.4965720220174, None]"
CC(=O)O[C@H](C)CN(C)C,"[94.4827751119419, None, 101.848475753965, None, None, None, 80.2119654339458, 78.6871185639433, None, 97.2557373829678, None, None, None, 101.451262556969, None, None, 89.6754286629873, None, 91.7399332729827, None, None, None, None, None]"
C=CC[C@](C)(O)CC(C)C,"[None, 100.986278388037, None, None, None, None, 84.8090963680032, 87.1440573570291, None, 110.655564569023, None, 105.233259300016, 85.7290245620348, None, 100.102745716021, None, None, 103.538357491014, 96.1619891960184, None, 93.6048900210182, None, None, None, None, None, None]"
CNc1cc(O)ccc1O,"[66.8585739140233, 102.507987712976, None, None, 112.27140024401, None, None, None, None, None, None, None, None, 80.6261213740059, 112.300265658008, 82.5218260629995, 112.624060302011, None, 71.5460661439952]"
COc1cnc(C=O)cn1,"[79.414401495069, 107.162221966032, None, None, None, 97.0398742870134, None, None, None, None, None, None, None, 107.894524969038, 92.1095360740126, 108.722836849016]"
O=CC(=O)NCC(=O)O,"[None, 80.1768249299632, None, None, 98.6494348719804, 83.1819655310093, None, None, 92.4552935329957, None, 81.589975197998, None, None]"
COC(=O)CC(=O)C1CC1,"[93.340081223009, 100.375084622011, None, 85.7484773409857, 78.3639514290102, None, 96.9852810039729, None, None, None, None, None, None, 91.3935483050368, None, 102.340442810007, None, None, None, None]"
CC(C)[C@@H]1NC(=O)[C@H](C)N1,"[88.5936031470434, None, None, None, None, None, None, None, None, None, None, None, None, 95.6204489290302, None, None, None, None, 107.930292982019, None, 101.062206977024, None, None, 92.4458808980195]"
CCNCC[C@H](C)NCC,"[82.1635184239767, 81.7255171419768, 81.0089018639669, 79.7306660309839, None, None, None, 81.8786293379826, 81.0214520440066, 100.243935241021, None, None, 90.1993986780198, None, 92.0844357140046, 89.3026883170009, None, 96.598107951023, None, None, 99.4206434329951, None, None, 92.3850125249948, 89.0642348969966, None, 100.206284701009, None, None]"
CC(C)C1[C@@H](C)CC[C@H]1C,"[84.9458933299788, None, None, None, None, None, None, None, None, None, None, None, None, 92.690609408008, None, None, None, None, None, 99.4733541890047, None, None, 96.0164071080292, None, 95.9850316580014, None, None, 99.4677066080189, None, None]"
CCNc1ncccc1N,"[82.6749382590409, 70.8507861719671, 102.160347726998, None, None, None, None, None, 106.630721843019, None, 100.440973067023, None, None, 90.8087099170152, None, 85.2979258790174, 106.903688258043, 112.837413362007, 111.093565851023, 83.1041544150274, None]"
C[C@@H]1CCCc2cn[nH]c21,"[None, None, None, None, None, None, None, None, None, None, None, 100.054427523, None, None, None, 98.0269459440182, None, 97.4810131140054, None, 89.0567047890156, None, 114.843559635007, 106.438704089004]"
C=C(C=O)OCCCC,"[None, 94.8134723549987, None, None, 73.8653394080251, 88.0959885100156, 88.7605205410143, 89.237427381023, None, None, None, 95.34811002304, None, 98.360153223033, None, 96.9357077930267, None, 100.330531483016, None, None]"
CC[C@]1(O)CCCC[C@@H]1C,"[87.9880569619671, None, None, None, None, None, None, None, None, None, None, None, None, 95.6794347750239, None, 103.259743495004, 96.9018223070053, None, 96.5661049919968, None, 97.0047337829951, None, 96.6156782030143, None, None, 99.2028978100098, None, None]"
C[C@@H]1CC12CC2,"[None, None, None, None, None, None, None, 97.3504912419961, None, None, None, 105.858885772988, None, None, None, None, None]"
CC(C)C1CC(=O)C1,"[88.2735735569953, None, 88.0878308930362, None, None, None, None, None, None, None, None, 95.5602080650396, None, None, None, 98.0150232730483, None, None, None, None]"
CCN(CC)CC=O,"[81.7079468900211, 77.3931950059642, None, None, 69.7099748099938, 75.0550964719819, None, 99.1834450310232, None, None, 91.0233179950085, None, None, None, None, None, None, 72.7031927399987, None, 85.7691851380047]"
CC1(C)COO1,"[88.2271378910055, None, None, None, None, None, None, None, None, None, None, None, 95.3995657609458, None]"
C1=C[C@@H]2CCC=C12,"[None, None, None, None, None, None, None, None, None, 109.564326417996, None, 98.4417293930054, None, 79.8185172910117, None, 111.74241015699]"
C/C=C(/CC)N(C)C,"[96.9074698879554, None, 90.5690014789784, 74.8549211009879, 88.3212642410176, 65.5408050139617, None, 83.5365081160059, None, None, 103.860897116949, 84.3648199959478, None, 98.7272459880693, None, None, 88.9901888350052, None, None, None, None, None]"
CC(=O)[C@]1(C)CCCO1,"[84.9910739779718, None, None, None, None, None, None, None, None, 94.1175648740079, None, None, 100.796770670016, None, None, 97.3322934809885, None, 97.2105567350105, None, 92.2450780179914, None]"
C=C=C(C)CCCO,"[None, None, None, 75.781751894002, 77.6429435880114, 85.8143657859977, None, 88.9883063080099, None, 89.650328303015, None, None, 85.6135629060053, None, 96.4613109890117, None, 92.7332800200073, None, 104.022794439004]"
CCCCOC(=O)N=C=O,"[89.3447314201445, 88.8496268191104, None, 95.786738814074, 101.953269757128, None, 100.353121807173, None, None, 100.400812491124, None, None, 97.0731322641078, None, 98.1788031220985, None, 96.5171592901561, None]"
C=Nc1ccc(OC)cc1,"[None, 89.8354434580113, None, None, None, 101.946994667037, None, None, None, None, 96.0007193830332, None, 110.530690278017, 112.931539712019, 96.5102566910308, None, None, None, None]"
c1coc(-c2ccn[nH]2)c1,"[None, None, None, 132.89824858301, None, None, None, None, None, None, None, 118.593553419028, 118.37455277801, 119.354094326998, 115.656811299023, 98.9035760170164, 118.776786046993]"
O=Nn1cc[nH]c1=O,"[None, 21.9728551439547, None, None, None, None, None, None, None, None, 90.5664914429847]"
O=C1CC[C@@H]2C=CC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, 96.7643978360312, None, 96.1130434940349, None, None, 110.044370803032, 108.269775351018, 92.1465591050261, None, None]"
C[C@@H]1CN1N,"[None, None, None, 63.0583794100049, None, 98.3105800120155, None, None, None, 106.246686335007, None, 85.919787297999, None]"
CCO/N=C/C(=O)CC,"[None, 64.265079217008, 55.0337943179867, None, 94.6534575600104, None, 86.849128126989, 84.1828423860148, None, None, None, None, None, 105.401431712019, 88.9330855160423, None, 100.413990180055, None, None]"
Cc1ccc(CO)cc1N,"[104.210419629994, None, None, None, 98.9431090839523, 84.6013908889925, None, None, 106.750576062001, None, 89.4796458550178, None, None, 110.587793597016, 112.003453901044, 83.717858216976, None, 102.664864963008, 111.942585527984, 91.9790142020211, None]"
NC(=O)c1nn[nH]n1,"[None, None, 106.139382295975, None, None, None, None, None, None, None, 115.405180190016]"
COC(=O)c1nnnn1C,"[96.0691178640031, 103.274803711002, None, 112.445220237034, None, None, None, None, 107.090058431, None, 98.5214230360182, None, None, 95.6060162220309, None, None]"
CC1(C)CCOC(=O)O1,"[86.2090689470355, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.5258155990071, None, 93.9042118140115, None]"
C[C@@H]1OC(=O)OC1(C)C,"[None, None, None, None, None, None, 87.89644064802, None, None, 101.051539324015, None, None, None, None, None, None, None, None, None]"
C=C/C(=C\C)OCC,"[None, 112.144643426009, None, 100.177419287046, None, 63.5352862499957, 88.5302247379894, 110.384480681029, None, 106.778813967037, 106.291866983018, 81.8372137440515, None, None, 94.4921877470252, None, 101.505228331047, None, None]"
C[C@H](O)CON,"[None, None, None, 60.3343628410159, 56.9364016060342, None, None, None, None, 105.673143109011, 97.4295573760283, None, 82.2614098280149, None]"
OCCCCc1cnc[nH]1,"[96.9727308240046, 88.2974188990064, 91.5567006450172, 78.1813463100075, 114.155809770996, None, None, None, None, None, 102.68620026899, 93.5760246070197, None, 96.8139710470131, None, 97.0254415800142, None, 84.3623099599898, None, 115.277795863017, 114.792103896995, 95.0512982660047]"
OCCc1ccn[nH]1,"[97.4992108749952, 77.5350120399985, 112.31344334701, None, None, None, None, None, 103.694607232012, 95.1316194180159, None, None, None, 118.82259420402, 115.138488865012, 105.94799205103]"
CCC#CC(=O)CC,"[78.1060452300193, 125.318567371992, None, 116.221569398988, None, 82.6153249039774, 84.4802816519773, 101.948877193997, None, None, 85.4968462320146, None, 88.9726185830139, None, None, None, None]"
CCC#C[C@H](O)CC,"[79.0460537119645, 124.074217024995, None, None, None, None, 91.5604656989721, 101.836553082995, None, None, 87.3630579980113, None, None, 105.078892086013, 98.5176579820277, None, 99.6164262410002, None, None]"
Cc1ccc(N)c(CO)n1,"[101.324505739075, None, None, None, None, None, 97.645420472054, 87.2074357660475, None, None, 89.4821558910472, None, None, None, None, None, None, None, None, 104.521036585066]"
C=CC(=C)C1CCCCC1,"[None, 110.191207909018, None, None, None, None, None, None, None, None, 108.549644365025, None, None, None, None, 88.5239496480409, None, None, None, None, 97.4527752090411, None, None, None, None, None]"
CNc1ncccc1C=O,"[87.5569582790211, 109.73814641102, None, None, None, None, None, 105.493048025966, None, None, 90.626732307011, None, None, 100.29476347, 104.891894403986, 114.136356992009, 110.799891639015, 90.8589106369955]"
CNc1ncccc1CO,"[80.0776785080351, 105.750954224993, None, None, None, None, None, 102.397546129005, 85.5677547490139, None, 91.1714101190269, None, None, 93.1675162480524, 109.521655806032, 116.649530537013, 110.153557369006, 84.8454918900183, None, 104.558687125007]"
CC(C)Nc1cccnc1,"[None, None, 75.6054218649835, 102.37934836798, None, None, None, None, None, None, None, None, None, 90.9561745319996, None, None, None, 90.7214861660214, 110.971201596011, 111.540979767999, 107.071233161012, 104.56747225102]"
CC(C)=Nc1cccnc1,"[89.4739982739964, None, None, 91.1544673759627, None, None, None, None, None, None, 91.4550441870242, None, None, None, None, None, 110.863270047998, 111.804533548011, 106.729868265018, 105.343073375024]"
C#C/C(C)=C/C#N,"[None, 134.826583739992, None, None, None, None, 132.751411477024, 87.2745792290206, None, None, 108.215809577012]"
CC[C@H](CO)C(C)C,"[86.7135861830459, None, None, 93.0715073710094, None, 84.0479279509988, None, 98.7178333530217, None, None, 94.579411498019, None, None, 91.8873978880384, None, 101.699128612021, 92.340459386036, None, None, None, None, None, None]"
CC[C@H](C(=O)OC)C(C)C,"[88.9393606059908, None, None, None, 100.098353152996, 93.2534849810137, None, 87.0085154130146, None, 99.9766164070182, None, None, 97.4621878440173, None, None, 98.0771466640341, None, None, 94.3102101370209, None, None, None, None, None, None]"
COc1cocc1C=O,"[64.1238896920434, 105.915361583006, None, None, None, None, 106.328890013996, None, None, 97.8054352670067, None, None, 119.246162779021, 118.446088804043, None]"
COc1coc(C=O)c1,"[65.1793598299825, 105.311070415997, None, None, None, 106.279316803014, None, None, None, 97.0411293050103, None, None, 119.440690568993, None, 119.746914961005]"
COc1coc(C(=O)O)c1,"[62.3179187900373, 104.631478169001, None, None, None, 111.921877731, None, None, None, None, 97.166003596016, None, None, 120.013606286045, 111.713544743027, 117.681782842011]"
COCC#CC=O,"[85.4868060880043, 69.4288507779902, 119.773897847973, None, None, None, 96.1337512909826, None, None, 78.5176911339074, None, 86.331433202012]"
CON1C(=O)C=CC1=O,"[64.1960532270396, None, None, None, None, None, None, None, None, 99.5279474720452, None, None, 116.13434564803, None]"
COc1ccc(C)c(C)n1,"[74.703691432013, 104.263757895038, None, None, None, None, None, 99.9458684660601, None, None, None, None, None, 113.854605451079, 110.471076923061, 89.2901381370683, None, None, 90.117194999049, None, None]"
C[C@H](N)c1ccc(N)cc1,"[None, None, None, None, None, None, 105.734638991034, None, None, None, 100.25460289403, None, None, None, 98.8019195590234, None, 109.837920342018, 111.525292043003, 91.6652597020285, None, None, None]"
c1cnn2nnnc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.496056754045, 111.242912993038]"
COc1ccoc1C=O,"[63.6275300730125, 105.934814361956, None, None, None, None, 109.664727857992, None, None, 98.0024730930443, None, None, 118.686424751043, 117.002190595015, None]"
CC1=NC(=O)C(=O)N=C1C,"[None, None, None, None, None, None, None, None, None, None, 88.9017100660145, None, None, None, None, None]"
CCCn1ccc(C)n1,"[91.5008523439442, None, 95.8934153440187, None, None, None, 108.386492025044, None, None, None, None, None, 98.2352789320273, None, 92.0580803360355, None, None, 118.82259420402, 91.4148836110186, None, None]"
C[C@H](N)C1(C)OCCO1,"[None, None, None, 88.0344926279925, None, None, None, None, None, 101.136880548014, None, None, None, 100.366299495997, None, 100.942980267004, None, None, None, None, None, None]"
Cc1c[nH]c(=O)c(=O)[nH]1,"[None, None, None, None, None, None, None, None, None, 86.9388619140478, None, None, None, 89.6239729250458, 90.6593627750356]"
CCCn1nccc1C,"[90.6719129550039, 82.934099475993, 95.7666585260177, None, None, None, None, 110.835032143033, None, 100.889642002032, None, None, 97.3128407020376, None, 91.6778098820325, None, 114.976591543028, 118.743528070006, 89.7419446170333, None, None]"
Cc1cnc(N)c(N)n1,"[102.048651124995, None, None, None, 106.250451389016, None, 106.567970943034, None, None, 89.2393099080539, None, None, 108.359509138041, None, None, 86.4048517550406, None]"
CCCCC#CC(N)=O,"[89.4601930759956, 89.6835862799667, None, 126.074088207975, None, 117.912706153999, 98.8056846130139, None, 100.154201453998, None, None, 97.0806623720175, None, 98.469339789007, None, 86.7932798259874, None, 113.183798329989, None]"
CC(C)[C@H](N)c1nn[nH]n1,"[88.5371273370076, None, None, None, None, None, None, None, None, None, None, None, None, 96.0810405350087, None, None, None, None, 99.74192804104, None, 110.197482999038]"
CCCn1cccn1,"[91.1576049209905, 83.7241333069959, 99.9144930159967, None, None, None, None, None, 101.000711095036, None, None, 98.1455451450398, None, 92.3856400340289, None, 117.924001316042, 119.065440187013, 115.354979470036]"
O=c1cc2[nH]cccc-2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 119.797743190019, 75.4943527720143, 114.153299735002, 114.28758666102, 112.762112282019, 94.3547632760154]"
O=C1C[C@@H]2N=CC=C[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 95.9630688430212, None, None, 101.251087186011, 111.008852136023, 108.532701621996, None, 108.972585431027]"
CC[C@]1(NC)C=CC=CC1,"[88.5816804759665, None, None, 82.1465756810195, None, None, None, None, None, None, 99.3302821370092, None, None, 96.1381438540072, None, 94.9621919880156, 90.4202818460329, None, None, 107.600223248032, 109.379211263035, 110.324867326002, 108.497561118014, 73.9500531230252, None]"
C=CCC(=C)OCC,"[None, 89.5963625290085, 86.9765124539884, None, 100.774180345966, 66.3019734309661, 89.4953335799783, 109.566836453989, None, 106.442469142995, 77.6824766550186, None, 117.715040818999, None, 95.3694453290218, None, 101.466322773002, None, None]"
C=CCC(=C)OC,"[None, 89.640288158969, 87.3398401649985, None, 100.693859193991, 65.0726833000022, 109.548011184001, None, 106.488277300022, 77.7571502260084, None, 117.941571567997, None, 97.4358324660125, None, None]"
CC(=O)c1ccc(C=O)o1,"[None, None, 104.425027707987, None, None, None, 104.435067852033, None, None, None, 94.5819215340126, None, None, 119.607607963036, 119.541092009025, 90.8055723720232]"
O=C1CCC[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 92.1365189610158, None, 96.8873896000417, None, 98.0068656560332, None, None, 98.0143957640142, None, None, None, 90.5489211910291, None]"
OCC[C@@H]1CCCCCN1,"[96.9225301039887, 88.9249278989916, None, None, None, None, None, None, None, None, 104.303918471008, 90.9229165550123, None, 99.3842479110156, None, None, 94.0052407630061, None, 97.9616850080046, None, 94.2863647950098, None, 94.480892585018, None, 90.4171443010051, None, 93.3632990559861]"
CC(C)=C[C@H](C)C(C)C,"[97.8512434239981, None, None, None, None, None, 87.0342432819854, None, 87.4772646360083, None, None, None, None, None, 105.71581372101, None, 99.6647444340208, None, None, 95.1240893099992, None, None, None, None, None, None]"
CC(C)=C(C)CC(C)C,"[95.6794347750239, None, None, 95.2263732770264, 94.4244167749822, 70.9047519460092, 87.6824600790252, None, 85.1184583050068, None, None, None, None, None, 85.7051792200236, None, None, 85.0569624230194, None, 95.4309412110092, None, None, None, None, None, None]"
CCC(=O)CCOC,"[84.6779469870133, 84.7356778149745, None, 85.3067110049953, 80.9787814319716, 85.7898929349881, 86.3596711069764, 100.347474226009, None, None, 89.4959610890123, None, 91.3740955260146, None, 93.7667873430018, None, 95.6668845950199, None, None]"
CC(=O)CCOC(C)C,"[85.8099732230444, None, 84.610176015006, 80.1856100560123, 86.00952108504, 87.3222699130429, 86.2084414380371, None, 94.8040597200225, None, None, 91.1199543810498, None, 92.5224369960402, None, 93.3940469970511, None, None, None, None, None, None]"
CC(=O)CC[C@H]1C[C@H]1C=O,"[85.725259507973, None, 83.8521451429937, 81.136286191002, None, None, None, None, None, None, 95.0287079419904, None, None, 90.5639814069911, None, 96.2824709239995, None, None, 107.260113369999, None, None, 86.3452384000128]"
O=C1CC[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, None, 93.4442477169957, None, 96.498961528988, None, None, 97.0423843230071, None, 96.8522490959878, None, 90.7378014000159, None]"
CCc1cnc(=O)[nH]c1N,"[None, None, None, None, None, None, None, None, 110.705137780005, None, 98.6312371109906, None, None, None, None, 101.903696546004, 94.2280064580144, 89.1031404550054, None]"
Cc1nonc1C(=O)NN,"[115.584647764027, None, None, None, None, None, None, 87.4509092580035, None, None, 93.1800664280207, None, None, 82.8851537740452, 92.5544399550308, None]"
Cc1nonc1C(N)=O,"[115.600335488987, None, None, None, None, None, 107.352984702014, None, None, 93.1424158880087, None, None, None, None]"
COC(=O)c1nonc1C,"[95.7735611251073, 102.265769239124, None, None, None, None, None, None, 115.243282868104, None, None, None, None, 93.2315221661048, None, None]"
C[C@@H]1C(=O)C=C[C@H]1C,"[None, None, None, None, None, None, None, None, 100.471721008017, None, None, None, 114.728097979013, 110.990026866034, None, 101.082287265045, None, None]"
NC(=O)c1nccnc1N,"[None, None, 102.987404589014, None, None, None, None, None, 115.819963639039, None, 116.425509824044, None, 109.184683473027, 106.097339193046, 110.550143057039, None]"
C/C=N/CCO,"[92.2143300769977, None, 78.1989165619988, 77.0154345880262, 97.9679600980244, 90.5489211910291, None, None, 96.7568677280146, 85.0513148420337, None, 95.1855851920223, None, 104.402437384044]"
C#CC1=C(C)CCCC1,"[None, 137.553110344993, None, 102.409468800011, None, None, None, None, None, 124.356596074995, 85.3242812570222, None, None, 80.1241141740249, None, 97.4998383840292, None, 97.3975544170021, None, 85.1987794570181, None]"
ON/C=C1/C=CC=N1,"[48.7110136340058, 94.9408566820338, None, None, None, None, None, None, 69.2035750470239, 70.261555221028, 106.835917286036, 116.121167959028, 116.304400587029, 110.19058040002]"
ON/C=C1/C=CN=C1,"[45.0074555160109, 89.5348666470211, None, None, None, None, None, None, 70.4654956460481, 67.8123875940407, 102.807309506041, 116.714791473027, 114.074233601024, 107.971081067023]"
C/C=C/C(=O)[C@H](O)/C=C/C,"[102.59521146397, None, 99.2135654629829, None, None, None, None, None, 101.830277992975, 83.9851770510145, None, None, 105.469202683991, 110.312317145998, None, 106.881097933993, None, 106.237901209012, 86.8177526769969, None, None]"
C=Cc1ccc(C=O)o1,"[None, 124.809030063994, None, None, None, 106.074121359997, None, None, None, 111.244168011035, None, 100.750962513025, 118.621791324028, 119.320836350011, 90.5238208310211]"
O=COC[C@H](O)CCCO,"[None, 99.9854015330317, 97.2306370229955, None, None, None, 91.8215094430264, 87.343605218989, 97.1628660510239, 98.687085412028, 98.5013427479976, None, None, 105.985642591006, 97.0612095929952, None, 96.6050105500056, None, 91.9896818550298, None, 106.140637314043]"
CONc1ccccc1,"[51.2279522329647, 45.2672442419971, 84.3321895279945, None, None, None, None, None, None, 96.630738419012, None, None, 74.2223920290154, 111.839046542995, 110.904058133002, 112.038594405027, None, None]"
CCOCOC=O,"[89.3478689649939, 85.5746573479965, 88.8954349759947, 95.7051626439946, 97.7000137550232, None, 101.563586668042, None, None, 94.9872923480236, None, 96.1858345380295, None, 97.7840999610249]"
CCOCOC(C)=O,"[89.0918452929625, 85.1115557059886, 88.7046722400126, 94.3723335279711, 97.4402250290014, 94.5530561200142, None, 101.525936127995, None, None, 94.8730857100266, None, 96.1419089079977, None, 97.2990355040368, None, None]"
CC(C)CC(=O)OC(C)C,"[88.4423734780328, None, 83.4994850850637, 93.2214820220231, None, 101.677793306003, 95.3462274960448, 88.7893859550128, None, None, None, None, 95.0858112610602, None, None, None, 92.7960309200628, None, 97.0794073540563, None, None, None, None, None, None]"
CC(C)OCOC=O,"[87.0744038580266, None, 85.5087689030202, 89.3202585689922, 95.2514736369987, 97.7790798889663, None, None, None, None, 96.7160796430105, None, None, None, 95.9919342570197, None, 97.6780509400073]"
C=C(O)Oc1ccccc1,"[None, 111.990903721004, None, 65.7240376419985, None, None, None, None, None, None, 115.491148923049, None, 72.9868268080316, 113.341303089019, 111.163846859024, 112.058674693047, None, None]"
C1CCC(C2CC2)CC1,"[None, None, None, 94.6829504830072, None, None, None, None, None, None, 97.3260183910044, None, None, None, None, None, 94.1395276890238, 103.146164366006, None, None, None, None, None, None, None, None]"
CCn1nc(C)nc1C,"[None, 91.443121515983, None, None, 110.729610630907, None, None, 111.111763612012, None, 101.129977948995, None, None, None, None, 92.3868950519901, None, None, None, None, None]"
Cc1ccc(C2=NC2)cc1,"[103.358262408005, None, None, None, 110.882722826984, None, None, None, None, None, None, 88.8489993100406, None, None, 111.479483886047, 112.317835910035, 101.211554119039, None, None, None]"
C[C@@H]1CCCC(C)(C)O1,"[None, None, None, None, None, 84.181587368018, None, None, None, 101.520288547009, None, None, None, 98.6701426689994, None, 96.6658789229946, None, 98.469339789007, None, None, None, None, None, None, None]"
C=CCc1ccc(N)cc1,"[None, 87.4609494020138, 88.2792211380167, None, None, None, 105.690713361038, None, None, None, 109.581896670023, None, 105.553916399026, 76.7543908440433, None, 110.578380962039, 111.645773771055, 91.711695368054, None, None, None]"
Nc1nccnc1CO,"[108.916737130025, None, None, None, None, None, 97.3900243090211, 85.9348475140145, None, 96.5002165470205, None, 107.620931045015, 109.623939773023, 78.0106638620104, None, 104.154571329028]"
Nc1nccnc1C=O,"[116.061554604035, None, None, None, None, None, 98.1580953250081, None, None, None, None, 106.090436594027, 108.934307382017, None]"
CO[C@H](C)O,"[85.0670025669941, None, None, None, 95.9498911540188, None, None, None, 101.97209502701, None, None, 104.148296239008]"
C[C@H](N)[C@H](C)C(=O)O,"[None, None, None, None, None, None, None, 100.284723326025, None, None, None, 99.0573157220207, None, None, 99.9766164070182, None, None, 112.352348905019]"
C=Cc1cncc(CC)n1,"[None, 111.869794484025, None, None, None, None, 98.5025977659944, 80.0456755489733, None, None, 109.759481717038, None, None, 106.618171663015, 106.643899532021, None, None, 100.565847358029, None, None]"
CC[C@@H]1CN[C@H](C)CN1,"[88.7831108649929, None, None, None, None, None, None, None, None, 100.375712131009, None, None, 96.8026758850059, None, None, 91.1205818900126, None, 94.7482114190208, None, 99.9006878179959, None, None, 92.1296163619976, None, 94.0548139740237]"
CC[C@@H]1CNC[C@H](C)N1,"[89.9521601320376, None, None, None, None, None, None, None, None, 99.414995852045, None, None, 98.1618603790343, None, None, 91.1281119980292, None, 93.6870937000247, 91.1500748130451, None, None, 101.013888784039, None, None, 93.2139519140421]"
O=C(O)C[C@@H]1CNC(=O)C1,"[None, 112.324111000055, 95.7616384540661, None, None, None, None, None, None, None, 112.92338209504, 93.6958788260738, None, None, 91.9928194000219, None, 108.63247555303, 94.8555154580709, None]"
C[C@H](O)/C=C/C(=O)O,"[None, None, None, None, 106.16385514702, None, 110.896528024985, 100.679426487027, None, None, None, 110.841934742016, 109.425646929025, 113.823857510014, 113.10096714202]"
Cc1ccc(/C=N/O)o1,"[112.700616400032, None, None, None, 122.088778549014, None, 64.0950242780093, None, None, 84.5229522640122, None, None, 118.30615429704, 118.80627896999, 105.51814838601, 88.9600684030099]"
O=C(O)[C@@H]1CCCNN1,"[None, 112.215551942972, None, None, None, None, None, None, None, None, None, 102.548775798016, None, 99.9640662270142, None, 93.2861154490026, None, 95.3876430900116, 81.3609344130055]"
CC(C)COOCC(C)C,"[88.494456725044, None, 85.1008880530155, 68.7517685670232, 35.1223062390354, None, None, None, None, None, None, None, 95.4146259770148, None, None, None, 95.066358482038, None, None, None, None, None, None, None, None, None, None]"
CNCCCCCN,"[84.1709197150093, 82.8098526940213, 80.5426626770026, 87.5801761120338, 87.720738128, 81.0421598409899, 86.511528285021, 91.3414650580256, None, None, 92.7477127270065, 90.12472510703, None, 97.4640703710125, None, 94.2549893450176, None, 97.4239097950069, None, 90.3794937610288, None, 98.5998616610342, None]"
O=Cc1ccc[nH]c1=O,"[None, 102.555050888, None, None, None, None, None, None, None, None, 111.962038307042, 115.41396531603, 111.441833346035, 99.2556085660194]"
NC(=O)CCCNC(N)=O,"[105.557681453017, None, 91.481399565029, None, 88.5879555659863, None, 99.7180826989932, 100.503096458009, None, 116.203999146997, None, 94.5875691149984, None, 97.3329209900226, None, None, None, 103.732257771989, 108.154941204023, None]"
C=C/C=C/CC(=O)OC,"[None, 115.127821211967, None, None, 74.0008813520039, None, 101.217829208988, None, 110.197482999002, None, 107.40506794899, 108.079012615, 109.604486994001, 75.4548197050071, None, 98.3287777730052, None, None]"
CNCCN1CCCC1,"[82.0882173440241, 82.0794322180463, None, 77.320403962041, None, None, None, None, None, 91.4142561020202, None, None, 92.6153083280198, 86.8886611940319, None, 90.4711100750472, None, 89.5336116290243, None, 95.7842287780447, None, None, None, None, None]"
CCNCCNC(C)C,"[82.3950692449985, 81.3653269759944, 82.3091005120015, 72.1710651080224, 82.3454960340166, 82.3492610880071, 81.6910041469926, None, 100.32111884804, None, None, 90.3644335450312, None, 91.7167154400413, 89.0931003110307, None, None, None, 92.1666393930468, 89.6779386990166, None, None, None, None, None, None]"
CCCNCCNC,"[89.2518600879866, 80.5288574790018, 83.2880145519912, 82.8136177480475, 72.8989755480037, 82.3618112679754, 83.0269708080082, 100.082665428, None, None, 97.1992615730034, None, 90.3713361440138, None, 91.3471126390114, 88.5421474089949, None, 88.7285175820238, None, 91.803311682001, 91.4493966060028, None, None]"
C=C(CN(C)C)C(C)=O,"[None, None, 68.2127383360287, 78.6852360369838, None, 94.1928659539961, None, None, 110.42275873004, None, 78.9368671460262, None, 91.8635525460273, None, None, None, None, None, 95.4460014270426, None, None]"
C=C/C(C)=C/C/C(C)=C/C,"[None, 111.306918910983, 99.2882390340083, None, None, 77.2890285119775, 99.2744338359719, None, 100.626088221984, 109.231746648015, None, 107.051152873027, 90.626732307011, None, None, 107.627833643998, 71.7725968930296, None, 87.520562757006, None, None, 106.126204607008, 85.6399182840101, None, None]"
C=C(C)CCCC(C)(C)O,"[None, 98.5684862110777, 97.0179114721046, 75.1586354571128, 88.4040954291295, 84.2851263531133, 83.2371863231195, None, 97.0837999171166, 110.997556974122, None, 88.5132819951035, None, None, 86.473877745116, None, 94.6208270921284, None, 94.7425638381064, None, None, None, None, None, None, None, 104.138256095105]"
C=CC#CC(C)(C)OOC,"[None, None, None, 116.896769083031, 73.8992248940109, None, 52.8111574399625, None, None, 111.207144980021, None, 98.0790291909937, None, None, None, None, None, None, 98.2628893279932, None, None]"
CC[C@](C)(O)C(=O)OC,"[91.6596121209714, None, None, None, None, None, 101.96581993699, None, 100.659346199007, None, None, 98.6343746560184, None, 101.549153961007, None, None, 108.758604861997, 98.6826928490034, None, None]"
CC(C)(C)OC(=O)O,"[88.6005057460616, None, None, 94.4313193740362, 104.866166535015, None, 112.869416321033, 103.555300234043, None, None, None, None, None, None, None, None, 111.58114034404]"
C/C=C/C/C=C/C(=O)OC,"[101.815845286012, None, 84.0516930050249, 88.0721431679688, None, 106.321359906015, None, 100.093960590007, 93.7297643120239, 86.5403936990194, None, None, 106.441841634032, 107.705017251017, 71.9162964540235, None, 106.702885378015, 112.639748027007, 97.1528259070136, None, None]"
CCC[C@](C)(O)C(N)=O,"[88.3915452489828, 88.4091155010098, None, None, None, None, 101.970840009013, None, 100.213187300027, None, None, 96.2153274610264, None, 98.0445161960095, None, 100.219462390011, None, None, 102.369935733039, 113.179405767036, None]"
NC(=O)COCCCCO,"[103.729747735924, None, 86.306332841897, None, 88.4593162210257, 87.7659187759929, 91.3759780530098, 87.6592422459769, 97.3743365840607, 114.499684703055, None, None, None, 95.5934660419913, None, 96.1657542500445, None, 96.3257690449972, None, 92.8907847790376, None, 104.097468009994]"
CC(=O)C/C=C/C(=O)O,"[85.3795020490255, None, 67.0298838709831, 95.4121159410211, None, 106.734260827971, None, 112.891379136014, 95.1491896700429, None, None, 79.2587792630338, None, 107.828009015028, 111.409202878011, 113.711533399012]"
CCCC(=O)NC(=O)CC,"[89.4834109090083, 84.8649446690048, 86.8836411220089, None, 103.424150853017, None, None, 86.7292739080063, 86.7506092139881, None, None, None, 97.9510173550316, None, 91.9758766570647, None, 113.451117164027, 91.57991847803, None, 100.501841440012, None, None]"
CCCC/C=C/OC(C)=O,"[89.189109188038, None, 73.4856964629849, 102.770286474992, None, 104.91824978199, 75.3475156660283, 95.9643238609824, None, 100.18369437703, None, None, 97.011008873015, None, 97.7276241510249, None, 83.2974271870388, None, 109.167740730034, 111.055287802012, 96.9564155900101, None, None]"
NC[C@H](O)[C@H](O)CN,"[90.0971147110284, None, None, None, None, None, 90.0732693690172, 100.493683822997, None, 90.6336349060292, None, None, 106.317594852024, None, 106.296887055005, 90.7007783690024, None, 100.511254075024, None]"
CC#CC=C(OC)OC,"[107.299646436971, None, 137.885062605939, None, 100.382614729992, 40.5025684049704, None, None, 83.2886420610253, None, None, None, 96.0747654450246, None, None, None, None, None]"
O=C(O)C=C=CC(=O)O,"[None, None, 82.5142959550185, None, None, None, None, None, None, None, None, None]"
C#C[C@H](C)C(=O)OC,"[None, None, None, None, None, 100.125963549033, 92.3944251600424, 131.818933103024, None, 101.377216495049, None, None, 98.4178840510299, None, None]"
C/C(=C\C#N)N(C)C,"[99.4815118059841, None, None, None, 98.7893693790194, None, None, 91.8522573840201, None, None, 106.677157509008, 91.8428447490082, None, None, None, None, None]"
CCN(CC)C(=O)C=O,"[81.7129669620085, None, None, None, None, None, 74.8298207409799, None, 100.968080627012, None, None, 89.9483950780115, None, None, None, None, None, None, 87.8192570410009]"
COC(=O)[C@@H]1CC[C@H](O)C1,"[92.6316235619786, None, None, None, None, None, None, None, None, None, 98.5314631800285, None, None, None, 95.0632209370102, None, 96.1274762010342, None, None, 107.244425645039, 97.7426843670225, None]"
COC(=O)[C@@H]1CCC(=O)C1,"[93.2051667880286, 101.131232967028, None, None, None, None, None, None, None, None, 98.4806349510499, None, None, None, 97.085054935042, None, 90.4114967200194, None, 92.3536370750383, None]"
COC(=O)[C@@H]1CC[C@@H]1C#N,"[96.84911155096, 102.779071601005, None, None, None, None, None, None, None, None, 99.0284503079865, None, None, None, 100.569612411983, None, 100.562082304002, None, None]"
CC(=O)C[C@H](C)C#N,"[86.4876829429742, None, 85.5614796589941, None, None, None, None, 95.9291833569997, None, None, 92.2864936120295, None, None, None, None, None]"
CC(C)(CO)CCO,"[86.1733009338762, None, 85.3255362749834, 99.453273900984, 89.1351434139959, 87.9146384090098, 97.8625385860053, None, None, None, None, None, None, 94.2556168540161, None, 104.737527190019, 98.1442901270073, None, 91.5039898890077, None, 104.78333534701]"
C[C@H](O)C[C@@H]1CO1,"[None, None, None, None, None, None, None, 100.814340922008, None, None, None, 104.759490004999, 98.8514927700053, None, None, 102.808564524002, None]"
C=CC[C@H](O)C(C)C,"[None, 100.681309014022, None, None, None, 88.5195570849806, None, 109.647157606001, None, 105.956777177008, 85.2778455909968, None, None, 104.711799321012, 96.242937857028, None, None, None, None, None, None]"
CCCC(=O)/C(CC)=N/O,"[89.3208860780263, 82.1258678840004, None, None, 91.3031870090153, 98.5320906889913, 77.5808201969899, None, 63.7825247960136, 100.139768747034, None, None, 97.6303602560207, None, 89.5229439760155, None, 86.884268631043, None, 100.632363312039, None, None, 80.3255445630157]"
COC1(C)CCCC1,"[82.4785279420374, 82.7081962359926, 84.1376617379862, None, None, None, None, None, 93.8220081350407, None, None, 100.344964190051, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)/C(C)=N/O,"[84.0962461440195, None, None, 92.6736666649794, 101.024556437012, None, 64.1878956099888, 100.396419927993, None, None, 89.0265843569846, None, 89.1640088279944, None, None, None]"
CC[C@@H]1CCCOC1=O,"[90.0331087930116, None, None, None, None, None, None, None, None, 99.8128365580393, None, None, 97.5312138340214, None, None, 96.3784798010068, None, 96.022054689015, None, 94.1658830670286, None]"
C=C(OC)C(=O)O,"[None, 102.268906784116, 67.5833468091196, 102.607761644081, None, None, None, None, 97.594592243111, None, None, 111.88861975412]"
C=C(OCC)C(=O)O,"[None, 102.518655365985, 68.9820643699768, 89.8235207870057, 102.413861363036, None, None, 115.406435208013, None, 95.4020757970108, None, 101.64704536501, None, None, 111.541607276997]"
CC(C)=CC(=O)CC=O,"[98.142407600012, None, None, None, None, 72.5513355619897, 76.4996221900088, None, 84.8009387509881, None, None, None, None, None, 106.391013405017, 87.8449849100073, None, 88.2955363720112]"
COC(=O)C(=O)NO,"[95.9134956320394, None, None, 86.8861511580026, None, 82.6561129889815, 77.9008497870023, None, None, None, 90.1868484980158, 80.7572707550315]"
C=C1CCC=CCC1,"[None, None, None, None, None, None, None, None, 109.753834136017, None, 87.4465166950146, None, 83.0439135510368, None, 104.815965815035, None, None, None, None, None]"
C=C1CC=CCCC1,"[None, None, None, None, None, None, None, None, 110.061941055023, None, 75.5608687260247, None, 105.078264577015, 104.945232669029, 82.845620707038, None, 97.546274050019, None, 86.2021663480173, None]"
CN(C)C(=O)C(=O)O,"[None, None, None, None, 85.1699140430196, None, 110.875192719003, 91.7926440290279, None, None, None, None, None, 116.602467362025]"
CC[C@](C)(O)C#CC#N,"[91.7405607819811, None, None, None, None, None, None, None, 99.2920040879988, None, None, 98.5383657790111, None, 101.804550124004, None, None, 105.99819277101]"
CC(C)(O)C#CC#N,"[69.9201903249981, None, 79.7507463190045, None, None, None, None, None, None, None, None, None, None, 105.827510323013]"
N#CC#CC1(O)CCCC1,"[None, None, None, None, 77.4559459059842, None, None, None, None, None, 103.778693438014, None, None, None, None, None, None, None, None]"
CCCCCCN=C(C)C,"[89.1803240619888, 87.3668230519304, 87.7646637579961, 88.5659927509704, 75.7302961559893, 73.7592903869718, None, 87.7502310510325, None, 100.054427523036, None, None, 97.039246778015, None, 97.2356570950185, None, 97.3216258280155, None, 98.8514927700053, None, 83.4750122340185, None, 90.8388303490105, None, None, None, None, None]"
CCCCCNC#N,"[89.5047462150258, None, 88.4888091440226, None, 80.04128298602, None, None, 99.7864811800345, None, None, 97.1829463390446, None, 95.8312919530329, None, 97.5732569370222, None, 93.1919890990262, None, None]"
C=CCCCNC#N,"[None, None, 75.0092883149905, None, 79.8385975789967, None, None, 109.731243812002, None, 105.988152627, 82.1189652850178, None, 97.3655514580116, None, 92.6987670250231, None, 91.5460329920085]"
C[C@@H]1CCCN1C#N,"[None, None, None, None, None, None, None, None, 101.880478713027, None, None, None, 97.244442221032, None, 96.7725554530463, None, 91.7499734170287, None]"
C=CCCNC#N,"[None, 101.628847603984, None, 82.0555868759638, None, None, 108.795000384012, None, 106.124322080013, 86.5090182489917, None, 93.5170387609903, None, 94.0510489199975]"
C=CCC(=C)CCC,"[None, 87.2833643550341, 83.2572666109975, None, 97.3134682110004, 75.7014307419908, 88.831429057978, 109.401801587014, None, 106.530947912021, 76.6677946020122, None, 110.290981840016, None, 85.9248073700398, None, 96.3847548910266, None, 100.156711490027, None, None]"
C=CCC(=C)CC=C,"[None, 87.8092168969906, 84.320894366023, None, None, None, None, 109.489652847041, None, 106.31947737902, 77.2457303910155, None, 110.201248053028, None, None, None, None, None, None]"
C#CCC(=C)CCC,"[None, 111.879834627999, 86.2366793430015, None, 98.2340239139947, 75.819402434014, 89.2066794400293, 131.596167408015, 78.1010251579963, None, 110.515630062019, None, 86.3100978960302, None, 96.7807130700257, None, 99.135754347001, None, None]"
C=C(C)CCCC(=O)OC,"[None, 98.5502884500167, 97.541253977996, 77.1578791310233, 85.8513888170112, 95.162994868008, None, 101.178296142016, 93.7115665510342, 110.579635980036, None, 88.1832122610094, None, None, 87.2042982210197, None, 97.505485965015, None, 92.8895297610408, None, 98.1769205950319, None, None]"
O=C1CCC(CCO)CC1,"[None, None, None, None, 87.7276407269825, 85.8501337990144, 94.77456679699, None, None, None, None, None, None, None, 95.314852046017, 97.9987080390182, None, 92.767165505993, None, 102.781581636999, None, None, None, None]"
C[C@@H]1CC=CCC1=O,"[None, None, None, None, None, None, None, None, 100.766650238021, None, None, None, 84.0040023210027, None, 108.579137288022, 108.193219252997, 79.3221576720165, None]"
C=C1CCO1,"[None, None, None, None, None, 112.927147148995, None, 91.6771823729984, None, 97.3504912419961, None]"
CC(C)(C)C1=CCC=C1,"[74.5148112229548, None, None, 101.434319813976, None, None, None, None, None, 100.639265910986, None, None, None, None, None, None, None, None, 114.133846956016, 80.4962270110128, None, 114.322727165003, 112.746424556987]"
C1C[C@@H]2C[C@@H]3C[C@]3(C1)N2,"[None, None, None, None, None, None, None, None, None, None, None, 95.1203242560087, None, 96.8616617309997, None, None, 96.4518983539998, None, None, None, None, 99.2035253190082, None, 93.0376218850236]"
COCN1CCCC1,"[84.4840467060391, None, 78.6362903350003, None, None, None, None, None, None, None, None, 94.2631469620327, None, 89.2116995120523, None, 95.8231343360178, None, None, None, None, None]"
CC(=O)N1COCCOC1,"[88.0006071419711, None, 99.2618836560035, None, None, None, None, None, None, None, 97.6278502199914, None, None, 93.1223355999524, None, 95.2903791949718, None, None, None, None, None]"
CC(=O)/C(=N\N)C(N)=O,"[None, None, None, None, 75.9850648100238, None, None, None, 94.219848841035, None, None, 95.9298108660338, None, 118.222068091038, None]"
C=COC(=O)OC,"[None, 105.86327833603, 81.1645240960377, None, 104.86428400802, 94.4288093380068, 113.452999691023, None, 112.406314679026, None, None, None]"
CCCC(=O)C#CCOC,"[89.4099923560154, 82.5412788419504, 82.7640445369943, None, None, None, 119.124426032971, 70.1021679350024, 85.1837192409847, 100.194362030003, None, None, 97.5356063970103, None, 89.4482704049901, None, 76.9777840480143, None, 96.0239372160102, None, None]"
C#CCOCc1ccco1,"[None, 118.815064096003, 71.6276423139676, 70.0475746519619, 106.456901849994, None, None, None, None, None, 131.741749496005, 82.505510829005, None, None, None, 118.516369812009, 118.400908156015, 117.895763411006]"
CC(=O)c1n[nH]nc1C,"[90.1830834440253, None, None, None, None, None, None, 113.903551152991, None, 94.6942456450144, None, None, 110.459154252055, 92.3906601060162, None, None]"
C[C@@H]1CO[C@H](O)[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, 101.69536355803, None, None, None, 95.1642498860049, None, None, None, None, None]"
NCC1=CCCCC1,"[74.2418448080376, 92.1496966500182, None, None, None, None, None, None, 99.4444887750419, None, 78.4518026890381, None, 107.816713853021, 83.1223521760171, None, 97.2814652520455, None, 97.2532273470455, None, 85.0933579450345, None]"
C[C@]1(C(=O)O)C=CC=CC1,"[None, None, None, 110.256468844996, None, None, None, None, None, None, 101.482638007033, None, None, None, 110.052528420011, 109.920124021025, 110.358752812023, 109.374191191012, 76.7681960420441, None]"
CC(C)COCCCN,"[89.1865991520443, None, 84.4595738550296, 85.4686083270145, 85.6662736620149, 86.0277188460297, 82.2337994320133, 86.5705141310147, None, None, None, 96.296276122036, None, None, None, 94.2493417640319, None, 93.77368994202, None, 98.8000370320282, None, 90.5106431420187, None, 99.5480277600302, None]"
CCc1c(C)c[nH]c1C=O,"[76.5630005990271, None, None, 109.392388952037, None, None, None, 111.306291401985, None, None, 100.232012570015, None, None, 86.9790224899821, None, 90.2414417810207, None, None, 117.474077363036, 97.3046830850582, 90.2508544160326]"
CC(=O)c1c(C)coc1C,"[82.7207464159966, None, None, None, 108.939327454004, None, None, None, 110.691332582004, None, 95.441608864018, None, None, 90.7691768500081, None, None, None, 85.5194365560289, None, None]"
NC(=O)[C@@H]1C[C@H](O)CN1,"[102.641647129996, None, None, None, None, None, None, None, None, 114.914468152007, None, None, 95.8262718810099, None, None, 103.325631940016, 90.0513065540013, None, 91.9639539860235]"
CC(C)(CO)C1OCCO1,"[89.617697835026, None, 86.780729646019, 97.2274994780034, 87.006005377021, None, None, None, None, None, None, None, None, None, None, None, 92.8663119280281, None, 103.405953092028, 92.8813721440257, None, None, None, None]"
O=c1ccc1=O,"[None, None, None, None, None, None, 114.62644152102, None]"
CC1(C(=O)O)CCC1,"[82.3781265019342, 93.0012263630085, None, 110.285334258994, None, None, None, None, 100.097725644033, None, None, 111.20777248902, None, None, 98.5672311930096, None, None, None]"
OCC1=CCC=CC1,"[83.0847016360051, 97.6090249500033, None, None, None, None, None, None, 103.076510867003, 81.9922084670169, None, 108.618042846031, 74.8423709210196, None, 108.734132011023, 108.43857527202, 76.2975642920195, None]"
CC(=O)[C@]1(C)CCCC1=O,"[84.3892928470286, None, None, None, None, None, None, None, None, None, 93.5490417200165, None, None, 99.3271445920171, None, None, 97.1239604930151, None, 97.0812898810159, None, 87.7878815910445, None]"
OCC[C@@H]1CCC[C@@H]1O,"[98.1505652170271, 87.9391112600193, None, None, None, None, None, None, None, None, None, None, 97.7803349070344, None, None, 96.0546851570396, None, 98.1455451450398, None, 96.1657542500445, None, None, 104.21041963003]"
CC1=CCC(C)(C)CC=C1,"[97.0932125520214, None, None, None, 85.8124832590381, None, None, None, None, None, 87.391295903047, None, None, 105.141015477034, 78.6143275200201, None, None, None, None, None, None, None, 78.8396032510221, None, 104.358511754048, 104.908209638016]"
CCCCCC[C@H](C)OO,"[None, 87.5393880269941, 87.794784190027, 87.6899901870062, 88.2961638810096, None, None, None, 44.1722410370151, 100.104000734018, None, None, 97.0718772460396, None, 96.58744029805, None, 97.2626399820217, None, 97.3090756480472, None, 97.6648732510406, None, None, 100.76916027405, None, None, None]"
N[C@@H]1COCCO1,"[None, None, None, None, None, None, None, 109.005843408015, None, None, 95.4723568050117, None, 95.7189678420311, None, 95.5143999080125, None]"
CC[C@H](C)OC(C)(C)C,"[89.9477675690131, None, None, None, 84.2255129979784, 83.5214478999726, None, None, 100.161731562015, None, None, 98.2352789319916, None, None, 99.9772439160166, None, None, 101.983390189017, None, None, None, None, None, None, None, None]"
CCCCOC[C@H](O)CN,"[88.8872773590153, 88.3815051050081, 85.8733516319914, 85.766047592977, 87.3800007410398, None, None, None, 89.4081098290201, 100.328648956021, None, None, 96.7775755250336, None, 98.1461726540382, None, 93.7034089340191, None, 94.9251689570378, None, None, 105.591566939038, 93.0683698260173, None, 101.247949641019, None]"
C[C@]1(O)OCCO[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 103.073373322047, None, None, None, 95.1460521250508, None, 95.3380698790297, None, None, None]"
CC(C)(OC=O)OC=O,"[89.8492486560121, None, 94.3258978619813, 95.9216532490188, None, None, None, None, 102.435196669017, None, None, None, None, None, None, None]"
C=C(C)OC=O,"[None, 104.291995800038, 103.643151494035, None, None, 113.006213283045, None, 89.7513572520452, None, None, None]"
COC(=O)[C@H](C)CC(=O)O,"[97.6378903640374, 101.770664638019, None, None, None, None, 96.6006179870167, None, 112.751444628975, 98.4787524240546, None, None, None, 100.891524529027, None, None, 95.3192446090416, None, 115.125311176045]"
CCc1cnco1,"[76.9332309089841, 112.376194246959, None, None, None, None, None, 101.143783147032, None, None, 85.2784731000309, None, 117.246291596005, 116.927517024025]"
CC(C)c1cnco1,"[75.4761550110245, None, 110.420876202973, None, None, None, None, None, None, None, None, 82.583949454021, None, None, None, 117.22997636201, 116.874806268015]"
C[C@H](NCC(=O)O)C(=O)O,"[None, None, 81.2523753559586, 90.0814269859966, None, 114.253701175034, None, None, 113.449234636996, 105.501833152015, None, None, None, 100.376967149042, 83.7743340270118, None, None, None]"
C#CCC(=C)CC#C,"[None, 111.943840546016, 87.6410444849871, None, None, None, None, 131.63444545699, 77.9541880520103, None, 110.620424065004, None, None, None, None]"
C[C@@H]1CCC(=O)NN1,"[None, None, None, None, None, None, None, None, 101.041499180005, None, None, None, 97.8976790899879, None, 92.0474126829911, None, 78.9368671459905, 74.143325895001]"
C[C@H]1CC(N)C[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, 101.47761793501, None, None, None, 99.4131133250141, None, None, 99.5499102869897, None, 99.3629126049982, None, None, 101.470715335991, None, None]"
NC1CCOCC1,"[None, None, None, None, None, None, None, 99.4758642249983, None, 89.4263075900098, None, None, None, None, None, None, None, None]"
O=NOCCCCON=O,"[None, 39.8807069859709, 62.1892794450054, None, 91.0835588590347, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)c1ncco1,"[None, 97.6811884849994, None, None, 108.03445947597, None, None, None, None, None, 101.64077027499, None, None, 95.9160056678903, None, 117.434544295993, 119.720559583]"
CC/C(C)=N/NC(C)(C)C,"[73.1757070169828, 91.5723883699776, 93.776199977978, None, 62.2256749670206, None, 82.2450945939848, None, None, 99.8598997330275, None, None, 81.4155276960104, None, 83.96886181702, None, None, 84.9571884920216, 101.027066473006, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/CCC(C)C,"[None, None, 97.0398742869778, None, 99.6038760609962, 71.9131589089958, 86.825910294012, 87.7370533619944, None, 94.7387987840089, None, None, None, 104.913857219002, 80.4610865069945, None, 98.1944908470232, None, 94.6885980640287, None, None, None, None, None, None]"
O=C(NO)[C@@H]1C[C@H](O)CN1,"[None, 80.5294849880002, 74.6967888329591, None, None, None, None, None, None, None, 84.8028212779833, 74.9095143839927, None, 95.1849576830239, None, None, 101.714188828019, 86.780102136985, None, 91.2172182759826]"
O=c1[nH]nc2cccnn12,"[None, None, None, None, None, None, None, None, None, None, None, 89.3993247030066, 114.103099015022, 112.924637113001, 109.566836454025]"
c1occ2cc3c(cc12)C3,"[None, None, None, None, None, None, None, None, None, None, None, None, 118.141119429993, None, 109.248061882009, None, 83.0288533350035, None]"
C[C@]1(O)CC=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 105.019906240019, 85.2376850150269, None, 107.737647719042, 108.05328474603, 82.9083716070223, None, 98.5044802930253, None]"
CCC[C@@H]1C=NN(C)C1,"[88.8973175030256, 87.6134340889855, None, None, None, None, 74.9634801580348, None, None, 99.7638908560202, None, None, 96.7066670079986, None, 97.2977804860043, None, None, 109.719321141032, 91.5491705370006, None, None, 88.289261282027, None]"
N#Cc1ccn[nH]1,"[None, None, None, None, None, None, None, 120.457255149031, 116.528421300034, 110.954886362016]"
C1=NOCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, 107.48162404701, 78.4568227610254, None, 112.855611122997, 106.328890013996, 106.42238885501]"
c1cc2nonc2cn1,"[None, None, None, None, None, None, None, None, None, None, 108.729111939, 114.54172780602, 105.728991410012]"
C[C@@H]1C(=O)C(=O)CC1(C)C,"[None, None, None, None, None, None, None, 86.5454137709711, None, None, 99.8096990130116, None, None, None, 89.0253293390235, None, None, None, None, None, None, None]"
C1=NCc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, 107.059937999005, 80.2389483210203, None, 106.835289777037, 112.64853315302, 110.634856772004]"
CC(C)(O)C1C=CC=C1,"[84.232415596961, None, 96.5403771229904, 65.2069702259842, None, None, None, None, None, None, None, None, None, None, None, 103.961298557017, 77.8826520260126, None, None, None, None]"
O=Cc1cn[nH]c1C=O,"[None, 106.112399409007, None, None, None, None, 106.129342151965, None, None, 90.6694029190103, 116.37844664902, 115.782940608026, None]"
Cn1cc(C=O)c(C=O)n1,"[104.349726628035, None, None, 107.547512492022, None, None, 102.68431774203, None, None, None, 94.5574486830387, None, None, 119.558662261017, None, None]"
Cn1ncc(C=O)c1C=O,"[103.987653934986, None, None, None, 105.939834433979, None, None, 105.355623555028, None, None, None, None, None, 116.333893510026, 90.3286655320145, None]"
C=CCCCN(C)N=O,"[None, 99.7023949740328, 73.5842153759858, 78.9801652669882, 69.226792880001, 68.9387662490148, 45.0394584750015, None, 109.545501148007, None, 105.012376132003, 84.5637403490162, None, 96.7505926380304, None, 86.4437573130137, None, 89.1684013910189, None, None]"
CC(=O)N(C)[C@H](C)C(=O)O,"[89.239937416981, None, 92.8010509919788, 91.9074781760234, None, None, None, None, 112.189824073966, 97.5500391040452, None, None, 93.4342075730211, None, None, None, 100.681309013987, None, None, None]"
O=C1CCCC2=C1CC2,"[None, None, None, None, None, None, None, None, None, None, 91.5679958070244, None, 96.9871635310395, None, 82.5845769630194, None, 94.1464302880064, None, 87.6830875880237, None]"
CCCCc1cncnc1,"[89.4357202250217, 88.0690056229767, 78.0326266769906, 104.309566051993, None, None, None, None, None, None, None, None, None, 97.1402757269383, None, 97.7884925240138, None, 87.7903916270024, None, 104.922014836052, 107.413853075039, None]"
CC(C)c1cncnc1,"[77.1051683750137, None, 101.689715977009, None, None, None, None, None, None, None, None, None, 85.5420268800432, None, None, None, 105.288480092019, 107.415108093036, None]"
CC(C)(C)C(=O)CN,"[76.2040654510059, None, None, None, None, 75.5407884380397, 81.7073193810227, 99.7331429150265, None, None, None, None, None, None, None, None, 73.6042956640421, None, 101.476362917048, None]"
Cc1cnc(C(=O)NN)o1,"[115.339291745004, None, None, None, 109.222961522001, None, None, None, None, None, 88.2403155799722, None, None, 117.660447536029, 84.1320141570005, 82.9504147100232, None]"
CCc1cnc(N)o1,"[None, None, None, None, None, 116.081007383022, None, None, 100.845088863037, None, None, None, None, 116.785699990026, 86.3025677880135, None]"
CC[C@H](C)N(N=O)C(C)=O,"[89.8900367410161, None, None, None, 47.9636504149666, None, 72.4766619909642, None, None, 99.924533160007, None, None, 96.4512708450014, None, None, 100.187459431021, None, None, 97.014146418007, None, None]"
C=C/C(C)=C/C=C/C(C)=O,"[None, 112.03671187796, 100.213187299992, None, 116.87229623195, None, 97.6767959219748, None, None, 109.265632134001, None, 107.403185421995, 86.1488280830093, None, None, None, 106.830897214013, 110.41648364002, 94.4219067390243, None, None]"
CCOC(=O)[C@H](C#N)C=O,"[91.724245548058, 98.2333964049607, 102.619056806017, None, None, None, None, None, None, 101.823375394028, None, None, 96.9513955180585, None, None, 91.4512791330337]"
C#CCC=C=C,"[None, 111.460658616023, None, None, None, 131.618130222996, 78.3677164830007, None, None, None, None]"
CC(C)=C(C)CC(C)(C)C,"[95.6725321760057, None, None, 93.9286846649854, 93.9017017779822, 68.8433848810059, 86.0421515529933, None, None, 84.9157728979835, None, None, None, None, None, 85.2320374340054, None, None, 93.9713552769847, None, 100.053172505003, None, None, None, None, None, None, None, None]"
C1=COC(=C2OC=CO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 102.004097986071, None, None, None]"
C[C@@H]1CC(O)=CC(=O)O1,"[None, None, None, 116.305655605026, None, None, None, None, None, 102.061828814033, None, None, None, 88.8552744000248, None, 87.1936305680467, 115.352469434042]"
O=CC[C@@H]1C=CC=CC1,"[None, 85.0462947700464, None, None, None, None, None, None, None, 88.5277147020314, 89.0943553290275, None, None, 109.48024021203, 110.11967188302, 110.082648852042, 109.017138570022, 76.5937485400208, None]"
CC[C@@H]1C=NN(C(C)C)C1,"[89.3378288209835, None, None, None, None, 73.5766852680048, 81.8347037079508, None, None, None, 99.8071889769822, None, None, 97.0750147909961, None, None, 109.633979916998, 89.3190035509954, None, None, None, None, None, None, 86.927566752005, None]"
C=C/C=C/C=C/C=O,"[None, 117.078746693, None, None, None, None, None, 110.329259889026, None, None, 108.594197504019, 109.377328736004, None, 111.978981050034, None]"
CCNCC(=O)NN,"[83.8251622560261, 82.4440149469819, None, 83.7166031990149, None, 82.8249129099833, 82.8255404190174, 100.521294218998, None, None, 91.3665654180336, None, 92.5789128060046, 83.2974271870031, None, 81.5033789560026, 85.7447122869952, None]"
CC(C)CNCC(=O)NN,"[87.9767617999599, None, 80.5840782710051, 82.8456207070024, None, 83.6300069569838, None, 82.7910274239975, 82.7678095909848, None, None, None, 95.9611863159903, None, None, None, 91.6972626610191, None, 91.9896818549585, 83.131764811029, None, 81.4732585240073, 86.7186062549619, None]"
CC(=O)c1c(C)ccn1C,"[83.0853291450036, None, None, None, None, None, None, None, 80.6756945850234, None, 95.6191939109977, None, None, 88.6889845150166, None, None, 117.956004275032, 117.106357089001, 93.7692973790311, None, None]"
Cc1ccn(C)c1C(=O)O,"[109.406194150038, None, None, None, 82.6536029530235, None, None, None, 109.337795668997, None, 89.1326333780379, None, None, 118.016245139023, 117.321592676029, 93.5226863420474, None, None, 109.856745612042]"
CC(C)NCC(=O)NN,"[82.6636430970338, None, 81.5880926710027, None, 82.8995864810088, None, 84.4965968860074, 82.6259925570218, None, None, None, 89.1414185040157, None, None, None, 92.9993438360132, 82.7245114700228, None, 81.409880114989, 86.118707651014, None]"
CCCCNCC(=O)NN,"[88.2867512459977, 87.7483485239659, 82.1955213830029, 82.4226796409644, None, 83.7486061580054, None, 82.8468757249992, 82.8029500950031, 100.208167228004, None, None, 96.083550571038, None, 97.5067409830118, None, 91.7330306740358, None, 92.429565664025, 83.1832205490418, None, 81.5686398919092, 86.8623058160271, None]"
C=CCNCC(=O)NN,"[None, 93.291763030024, 68.7837715259781, None, 83.6544798079934, None, 82.8788786839897, 82.9008414990056, 109.689200709001, None, 107.556925126999, 78.1744437110249, None, 93.4229124110139, 83.6023965610179, None, 81.430587912008, 83.1298822839981, None]"
CNC(=O)[C@@H]1CCCN1,"[99.9364558309769, 100.079527883044, None, None, None, None, None, None, None, 91.9325785360313, None, None, 108.80817807305, None, 96.2416828390312, None, 98.340072935048, None, None, None, None]"
C[C@H](O)[C@H](N)C(N)=O,"[None, None, None, None, None, 102.060573796036, None, 99.7645183650186, None, None, None, 105.498068098025, None, 101.849730772033, None, 114.352220088035, None]"
CCCCCNCC(=O)O,"[89.4476428960273, 86.6257349229823, 88.1744271349959, 83.2189885619871, 83.3200175109817, 78.3532837760014, 86.1682808620315, None, 109.652805187022, 100.213187300027, None, None, 97.1578459790009, None, 96.1877170650247, None, 97.5029759290213, None, None, None, 92.7596353980121, 76.4469114340348, None, None]"
CCCn1ccnc1C,"[90.0324812840132, 82.5933620889972, None, None, None, None, None, 109.078634451938, None, 100.353749316029, None, None, 97.4609328260205, None, 92.021057305022, None, 118.482484326023, 115.291601061018, 89.3302987130382, None, None]"
CCCCCc1ncc[nH]1,"[87.4245538799987, 86.6320100129665, 87.6341418859689, 77.2651831699664, 108.199494342982, None, None, None, None, None, 99.8492320800188, None, None, 94.9866648389895, None, 96.1030033499889, None, 95.8915328169878, None, 87.5651158960005, None, 115.658066316984, 118.907307918985, 93.8747188910147]"
N=NC(=O)NN,"[None, 53.2108806730234, None, None, None, 65.9486858639663, 84.4012155180342, 84.9960940500304, None]"
CCOC(=O)CN(C)C,"[None, None, 98.4655747350165, None, 84.0642431850289, 75.1052971919978, 81.9357326570168, None, 101.490795624048, None, None, 96.1343788000167, None, 79.0949994140193, None, 91.820881934028, None, None, None, None, None]"
O=C(O)CC1(C(=O)O)CC1,"[None, 112.470320596971, 92.7188473129724, None, 104.650303438954, None, 111.766883007964, None, None, None, None, 95.2326483669748, None, 115.066952838978, None, None, None, None]"
CC(=O)CC(C)(C)C#N,"[85.0381371529956, None, 83.3689632130008, 70.8156456680202, 78.7040613070076, None, None, None, 93.770552397028, None, None, 91.8880253970011, None, None, None, None, None, None, None]"
C1=CC[C@@H]2O[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, 106.962674104037, None, 78.8546634670197, None, None, None, 108.302405819043, 105.071361978032]"
NC[C@@H]1CC[C@H](CO)N1,"[87.0957391640084, None, None, None, None, None, 99.0384904519969, None, None, 97.8443408250155, None, 89.8975668489971, None, None, 96.8779769649941, None, 95.6970050270152, None, None, 92.5964830579959, None, None, 92.7201023310049]"
COc1ccc(=O)[nH]c1C,"[54.9007624100016, 100.224482461999, None, None, None, None, None, None, 105.119052661983, None, 95.6198214199961, None, None, 109.010235970968, 114.445718929013, 92.5387522300347, 82.8368355809889, None, None]"
CN(C)c1ccc[nH]c1=O,"[71.2737272380051, None, 99.1294792570168, None, None, None, None, None, None, None, 89.7557498150342, None, None, None, None, None, 109.350345849001, 114.308921967002, 112.857493650028, 86.095489818037]"
CCc1ccnc(N)c1,"[80.0155551170136, 100.771670310008, None, None, None, None, 107.125198935019, None, None, 100.233267588012, None, None, 87.6171991430117, None, 113.085906926022, 105.760994369039, 96.8026758850416, None, 112.195471655023]"
C[C@@H]1C[C@H](N)CC(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.15884336303, None, None, None, 99.6628619070256, None, None, 100.31107870403, None, 93.611165111038, None, 107.902682586018]"
O=C1COc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, 85.2188597450387, None, 115.12719370304, 106.260491533026, 107.347964630027]"
CCC(=O)CC#N,"[84.2531233940514, 87.2833643550341, None, 76.3101144720592, None, None, 100.669386343088, None, None, 88.5534425710734, None, 88.7718157030571, None]"
Cc1nc2cccnc2o1,"[113.366403448991, None, None, None, None, None, None, None, None, None, None, 90.9097388660099, None, None, 112.75144462901, 112.892006645012, 107.989278828013]"
CC1=C(C)C1CO,"[None, None, None, None, 85.4353503499915, 91.148819794977, None, None, None, None, None, None, None, 96.3132188649932, 91.4079810120004, None, 101.687833450014]"
C1=CC2=CCC=C2C1,"[None, None, None, None, None, None, None, None, None, 112.795997768005, 113.818209929028, 114.843559635007, 76.5855909230057, None, 114.352847596998, 76.1168417000121, None]"
NC1=NNC(=O)[C@@H]1N,"[113.408446551992, None, None, None, None, None, None, None, 88.3789950690145, None, 91.1952554610024, None, 99.6936098480193, None]"
C=C[C@@H](C)/C=C/CC(=C)C,"[None, None, None, None, None, 88.0677506049799, 83.362688122981, None, 99.7613808199909, 109.554286273985, None, 105.978739991988, None, 101.186453758996, None, None, 107.406950475985, 106.936946234995, 76.2906616930013, None, 110.37193050099, None, 88.6412938309943, None, None]"
C=C[C@@H](C)/C=C/C=C(C)C,"[None, None, None, None, None, 115.08891565403, None, 98.3896461460299, None, 109.783954568012, None, 105.873318480005, None, 101.197748921003, None, None, 107.228110411009, 105.448494887007, None, None, None, None, None, None, None]"
O=C1CCc2cccn21,"[None, None, None, None, None, None, None, None, None, None, 92.7564978529843, None, 85.1140657420179, None, 117.905803555016, 116.945087276016, 120.051884334984]"
C[C@H]1CC[C@@H](C)N1CCN,"[None, None, None, None, None, None, 78.0514519470144, 71.5215932929856, 86.156358191026, None, 99.790246234025, None, None, None, 96.8509940780266, None, 96.8095784840242, None, None, 99.7745585090289, None, None, 89.3560265820089, None, 87.7245031820261, None, 98.9989573850253, None]"
CCc1oc(C)nc1C,"[75.2602919149988, 111.618163374982, None, None, 112.253202482984, None, None, 110.513747535024, None, None, None, None, None, None, 89.1709114270126, None, None, 89.9477675690131, None, None]"
CCCCOOC(C)(C)C,"[88.7787183019684, 88.3771125419836, 86.4236770249931, 66.9464251740155, 38.8867327299836, 69.4520686110386, 86.859168271035, None, None, 99.5687355570492, None, None, 96.6953718460271, None, 97.6899736110129, None, 94.6095319300143, None, 102.028570837045, None, None, None, None, None, None, None, None]"
CCC(CC)(CC)NC,"[87.9535439669829, 79.4947226469732, None, None, None, None, 80.8564171769952, 81.9966010299701, 98.9242838140355, None, None, 96.5679875190277, None, None, None, None, None, None, None, None, None, None, None, 94.8693206560361, 89.8034404990208, None, None]"
CCCC(C)(C)NCC,"[87.8324347299676, 87.1955130949706, 78.7850099680172, 81.463218379997, None, 80.3562925040094, 81.805838293988, 81.0045093010137, 99.9408483940371, None, None, 96.0383699230094, None, 96.4889213850133, None, None, None, None, None, None, None, 94.4990903460077, 89.0962378560228, None, 100.359396897015, None, None]"
CCC(C)(CC)NC,"[None, 79.8310674709801, 81.8284286179666, None, None, 81.5906027069964, 81.9526754000097, None, None, None, None, None, 99.4570389550102, None, None, None, None, None, None, None, 94.5925891870214, 89.9509051140051, None, None]"
CCOC(=O)[C@@H]1COCO1,"[90.5288409030085, None, 99.9320632680237, None, None, None, None, None, None, None, 101.498953241063, None, None, 96.369694675029, None, None, 93.459307933029, None, 93.3921644700559, None]"
CCOC(=O)C1(C=O)CC1,"[90.5514312269871, 95.586563442973, 100.266525565, None, 98.4793799329817, None, None, None, None, None, 101.54413388902, None, None, 96.3834998730298, None, 91.3847631790233, None, None, None, None]"
CCO[C@H](C)CC(C)=O,"[87.3699605970295, 87.5142876670218, None, None, None, 83.884775611054, 85.4303302780755, None, 101.39729678307, None, None, 93.7366669110422, None, None, 100.117805932054, None, None, 91.5893311130419, None, 94.8341801520535, None, None]"
CN[C@@H]1COCC[C@]1(C)O,"[82.3630662860436, None, None, None, None, None, None, None, None, None, 91.9614439500298, None, None, 92.7991684650193, None, 94.7105608790446, None, 94.4501446440243, None, 98.6029992060263, None, 100.708291901026, None, None, 106.798266746024]"
N[C@@H]1CCOC[C@@H]1O,"[None, None, None, None, None, None, None, None, 99.3949155639887, None, None, 98.441101884007, None, 95.264651326001, None, 95.2728089430161, None, None, 104.964685448016]"
NC(=O)c1cncc(N)n1,"[106.830897214048, None, 98.552798486046, None, None, None, None, 108.565959599019, None, None, 117.569458731045, None, 110.675644857043, 105.462927594042, 97.1798087940168, None]"
Nn1ncc2ccccc21,"[73.2422229709932, None, None, None, None, None, None, None, None, None, None, 82.0706470919972, None, 114.855482306013, 111.695346982001, 111.658951459986, 111.014499717008, 113.565323801989]"
Nn1cc2ccccc2n1,"[68.5095500929927, None, None, None, None, None, None, None, None, None, None, 85.6060327979886, None, 119.697341749987, 111.322606636015, 111.357119630999, 110.824991998987, 112.663593369018]"
CN1CCC[C@H](O)C1=O,"[98.9424815750252, None, None, None, None, None, None, None, None, 93.1819489550159, None, None, 89.9427474970257, None, 97.3109581750424, None, 98.2697919270471, None, None, 108.993920737045]"
CC(=O)c1cc(C)co1,"[87.4120036999947, None, 105.730873936972, None, None, 110.512492516956, None, None, None, 94.7820969050066, None, None, None, 91.428061300021, None, None, 117.680527824014]"
Cc1coc(C=O)c1,"[111.528429588031, None, None, None, 105.946737032998, None, None, None, 91.6301191980102, None, None, 117.775281683025, 90.599121911045, None]"
CCC(=O)c1cc(C)co1,"[84.288263898034, 86.0879597100203, None, 106.313202289, None, None, 110.452251653037, None, None, None, 100.336806573036, None, None, 89.0385070280259, None, None, 91.3584078010185, None, None, 117.67425273403]"
CC(C)(C)[C@H](O)C#N,"[88.6783168620435, None, None, None, None, None, None, 99.9628112090174, None, None, None, None, None, None, None, None, None, 105.180548544042]"
CCOC12CCC(CC1)C2,"[None, 83.8565377059826, 95.3405799149877, None, None, None, None, None, None, None, None, 101.300660397028, None, None, 93.0420144480482, None, None, None, None, None, 105.80680252603, None, None, None, None, 104.120058334044, None]"
CCOC(=O)[C@H](N)[C@H](C)O,"[90.4472647330004, None, 101.487658078948, None, None, None, None, None, None, 101.56797923096, None, None, 96.2178374969844, None, None, 102.177290469991, None, None, 101.435574832009, None, None, 106.492042354012]"
CCO[C@@H]1CCCCC1=O,"[87.6774400069666, 88.692122059973, None, None, None, None, None, None, None, None, 101.261127329985, None, None, 94.5392509220134, None, None, 98.6601025249891, None, 99.6132886960081, None, 97.3705715299989, None, 90.2025362230119, None]"
OCC#CN1CCCCC1,"[80.538270113978, 103.78810607299, None, None, None, None, None, None, None, None, 103.801283761993, 81.4186652410024, None, 92.0147822150021, None, 98.7950169600052, None, 97.949762336999, None, None, None, None, None]"
CN(N)Cc1ccco1,"[62.0173419790115, 61.1971877160133, 46.800248728979, 99.0228027269651, None, None, None, None, None, 89.8040680080192, None, None, 76.5165649330016, None, 81.610682995017, None, 118.413458336019, 117.873173086992, 117.822972367011]"
CN(C)/C(N)=N/N,"[66.5674097380093, None, 95.8243893540146, 104.209164612033, None, 68.169440215031, 89.8768590520137, None, None, None, None, None, 78.1650310760487, None, None, None]"
CCOc1ccncc1,"[89.6390331409721, 77.9742683399596, 103.500706951002, None, None, None, None, None, None, 101.684068396023, None, None, 95.2175881510129, None, 114.283821607029, 105.630472497011, None, None]"
C[C@H]1CC[C@@H](C)N1CC#N,"[None, None, None, None, None, None, 73.4900890260451, None, None, None, 99.9182580700228, None, None, None, 96.37722478301, None, 96.3439668060226, None, None, 99.9025703450268, None, None, 79.0793116890232, None]"
CCNCc1ccncc1,"[82.8475032340333, 84.564367857979, 72.9874543169587, 93.9286846650211, None, None, None, None, None, None, 100.474858553009, None, None, 90.6687754100118, None, 93.4580529150322, 77.3881749340482, None, 112.051772094029, 105.944854506002, None, None]"
CCCNCC(=O)NN,"[89.5562019529672, 82.0298590069931, 82.6222275029957, None, 83.7799816079975, None, 82.858170886935, 82.8475032339976, 99.2643936919972, None, None, 97.2695425809686, None, 91.5278352310188, None, 92.4565485510282, 83.2340487780204, None, 81.5485596040312, 86.8535206900136, None]"
N#CC[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, 93.357651475036, None, None, 98.2798320710218, None, 96.724864769024, None, 92.9529081700235, None]"
CC(C)(C)OOC[C@@H]1CO1,"[86.9984752690043, None, None, None, 37.2690145279659, 63.3338558610049, None, None, None, None, 102.020413219995, None, None, None, None, None, None, None, None, 92.812346153986, None, None, 103.588558210995, None]"
N#C[C@H]1NC(=O)N[C@H]1C#N,"[None, None, None, None, None, None, None, None, None, None, None, 107.957903377985, 109.446982235007, None]"
CC(C)=C[C@@H]1CC1(C)C,"[98.3168551019996, None, None, None, None, None, None, None, None, 86.0841946560298, None, None, None, None, None, 105.30228529002, None, 107.696859634038, None, None, None, None, None, None, None]"
O=CC1CCC(C=O)CC1,"[None, 83.0407760059734, None, None, None, None, None, None, None, None, None, 84.0937361080258, None, None, None, None, None, None, None, None, None, None]"
CC(C)N1C(=O)CCC1=O,"[85.4679808180518, None, 111.55855001999, None, None, None, None, None, None, None, None, None, None, 95.114676675023, None, None, None, 93.6619933400167, None, None, None]"
C=C[C@](C)(O)CCC(C)=O,"[None, None, None, None, None, 87.7615262129683, 85.0795527470337, 87.4458891859805, None, 109.650295151028, None, 107.622813572011, 101.535348763006, None, None, 107.757728007027, 97.4897982400189, None, 89.9866731270218, None, 95.122206783004, None, None]"
CC(C)OCC(=O)O,"[87.325407458035, None, 87.4647144560043, 80.0801885439931, 88.8308015490152, None, 110.174892675024, None, None, None, 94.2637744710311, None, None, None, 83.993962177028, None, None]"
O=C1CCC2(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 93.704663952016, None, 97.0304616520372, None, None, None, None, None, None, None, None, None]"
CN(C)CCN(C)CCN,"[78.9412597090151, None, 77.3379742139253, 72.3844181680188, 76.1959078339552, 78.1895039269869, 79.7764741880109, 74.0749274139953, 87.2231234910079, 91.6514545040277, None, None, None, None, None, 89.1213382159951, None, 91.2874992840192, None, 93.1066478750277, None, None, 91.3766055620439, None, 88.4147630820312, None, 100.370064550024, None]"
Cn1cnc(C=O)c1C=O,"[94.7670366889733, None, None, None, 102.715065683024, None, None, None, None, None, 94.7770768330193, None, None, 116.195214021019, 92.2682958510041, 93.185086500008]"
O=Cc1nc[nH]c1C=O,"[None, 103.074000831045, None, None, None, None, 109.831645252034, None, None, 92.4697262400306, 116.389741811027, 108.068972471026, None]"
OCc1cn[nH]c1CO,"[87.0361258090163, None, None, None, None, None, 109.603231976004, 86.0785470750084, None, 105.658082893013, 84.5599752950258, None, 115.292228570016, 108.302405819043, 80.5709005820383, None, 108.220829649035]"
Cn1cnc(CO)c1CO,"[78.3658339559698, None, None, None, 105.256477132993, 85.7158468729967, None, 109.269397187991, 82.0537043489686, None, 94.6051393669897, None, None, 115.359999541988, 81.9294575669969, None, 102.937831377997, 79.6089292850059, None, 107.422010692018]"
CC/C=C/C=C/CO,"[70.3669767330829, 100.45791580998, None, 115.874556922008, None, 98.2264938060138, 75.7415913179964, 100.473603535012, None, None, 77.9347352730238, None, 107.044877783007, 108.118545682008, None, 108.414729930009, 75.1931484520257, None, 103.426033380013]"
CN1CCN(C)CC(O)C1,"[None, None, None, None, None, None, None, 96.9978311840126, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.9827792560473, 106.532202930053, None, None]"
C[C@@H]1CNC[C@H](O)C1,"[None, None, None, None, None, None, None, None, 98.1687629780168, None, None, None, 90.1667682100309, None, 96.3816173460346, 91.8284120420446, None, None, 101.791999944036, 97.919014396041, None]"
N=c1cccnn1O,"[None, None, None, None, None, None, 58.3288440769786, None, 100.25836794802, 114.130709411024, 112.094442706028, None, 71.8937061300092]"
C=C1C=CN=NC1=O,"[None, None, None, None, None, None, None, None, 110.954258852982, None, 108.191964235001, 112.004081410007]"
C=C1CC1(CO)CO,"[None, None, None, 87.1760603160197, None, None, None, None, 106.91874847404, None, 97.8518709330322, None, None, None, None, None, None, None]"
C1CC12CC21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 104.564962214991, None, None, None, None, None]"
CC1(C)NC(=O)CNC1=O,"[73.3790199330045, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.376451880998, 83.5634910030091, None, 108.56344956299]"
CC1(C)C=CC=CC1,"[63.5290111599759, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.149542969008, 109.531068441008, 110.125319464006, None, 75.9016061130205, None]"
OC[C@@H]1OC[C@H](O)O1,"[100.235150114972, None, None, None, None, None, None, None, 104.537979327988, 94.840455242002, None, None, 95.6982600450121, None, None, 106.822739596998]"
CC(=O)/C(C)=N/N,"[None, None, 90.466717511987, None, None, 68.5164526920109, 94.8730857099909, None, None, 87.9460138590019, None, None, 90.2816023569906, None]"
CC1=C(C)[C@H](C)OC1=O,"[111.684679329028, None, 108.973840449024, None, None, None, None, None, None, 89.1370259410268, None, None, None, None, None, None, 101.747446805042, None, None]"
CCN1CCCOC1,"[81.4845536859788, 81.2718281349808, None, None, None, None, None, None, 99.5668530299826, None, None, 90.8727158349963, None, 91.0019826890267, None, 100.218207372015, None, 94.8461028229877, None, 90.8764808890225, None]"
CN1CC=C(C#N)CC1,"[82.0562143849623, None, None, None, None, None, None, None, None, 92.2030349150262, None, None, 69.9183077980029, None, 111.457521071031, 86.818380186031, None, 91.0026101980251, None]"
CC(C)CC(=O)OCCO,"[88.6180759980172, None, 83.6055341060456, 94.7708017429638, None, 100.907212254023, 96.3220039910424, 87.5500556800385, 97.3699440210362, None, None, None, 95.2483360920422, None, None, None, 92.5695001710641, None, 97.8368107170702, None, 94.8410827510717, None, 105.303540308052]"
CN(C)c1ccco1,"[63.983327676006, None, 104.706779249025, None, None, None, None, None, None, None, None, None, None, None, 118.574100640041, 117.732611071025, 118.318704477008]"
C=C(C)[C@H](C)CC=C(C)C,"[None, 97.6065149140453, None, None, None, 99.0259402720285, None, 97.6887185930517, None, 110.412091077031, None, 88.1028911090339, None, None, None, 99.5222998910238, None, None, 82.8393456170182, None, 106.311947271039, 87.2570089770293, None, None, None, None, None]"
COC[C@H](O)[C@H](O)COC,"[87.2940320079715, 87.4502817489337, None, None, None, None, None, 87.5293478829481, 87.3210148949747, 96.1826969930017, None, None, 95.6179388930008, None, None, 110.161087476951, None, None, 95.6191939109977, None, 96.1563416149969, None, None]"
O[C@@H]1CCC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 102.869432897027, None, 95.213195588024, None, 95.274691470047, None, 95.8620398940266, None, None, None, None, 95.1918602820422, None, None, None, None]"
C[C@@H]1C=C(O)CCC1,"[None, None, None, 111.660833986982, None, None, None, None, 100.720842080994, None, None, None, 109.861138174995, 80.9116379689984, 86.3759863410065, None, 97.4992108749952, None, 97.9146218330164, None]"
CCCC(=O)N1CCCC1,"[89.8636813630113, 85.0833178009886, 86.4243045339915, None, 92.9127475940179, None, None, None, None, None, 99.9929316410127, None, None, 97.1296080740009, None, 92.7495952540017, None, 89.600127582999, None, 97.398809434999, None, None, None, None, None]"
O=C1CCOC(=O)C1,"[None, None, None, None, None, None, None, None, 92.2350378740168, None, 95.2621412900431, None, 90.3211354240335, None]"
C=C(C)[C@H](O)C(=O)OCC,"[None, 101.004476148991, None, None, None, None, 101.690343485972, None, 90.8036898449922, 110.609756412031, None, 88.5967406920355, None, None, None, 109.125070118035, 96.4475057910466, None, 101.62884760402, None, None]"
CCOC(=O)c1ncc[nH]1,"[90.1943786059611, 95.6580994689708, 103.377087677994, None, 111.704132107979, None, None, None, None, None, 101.619434969008, None, None, 95.9065930330211, None, 115.788588189011, 119.261850504017, 103.52204225702]"
C[C@@H]1CCC(C)(C)CC1=O,"[None, None, None, None, 86.4707402000169, None, None, None, None, None, 100.700134284011, None, None, None, 96.6225808019969, None, 97.9955704939904, None, None, None, None, None, None, None, 91.36970296299, None]"
Cn1ccnc1C(=O)NN,"[89.5103937959759, None, None, None, None, 112.780937552007, None, 88.4467660410217, None, None, 94.6948731540128, None, None, 118.926133189008, 115.845063999011, 88.0777907490259, 82.5895970350424, None]"
NCCCc1ncc[nH]1,"[88.7335376540111, 83.9506640559947, 80.4849318490057, 111.177652057024, None, None, None, None, None, 98.6406497460026, None, 90.8344377860216, None, 96.6081480949977, None, 86.739941561015, None, 115.317328930024, 118.378317832036, 95.0845562430277]"
NCCCCc1ncc[nH]1,"[87.95919154804, 83.355158015, 90.895306158975, 80.4315935840334, 111.498936664998, None, None, None, None, None, 96.7305123500098, None, 90.3914164319987, None, 95.6587269780049, None, 94.9126187769981, None, 84.1502119180259, None, 115.249557958017, 118.447343822004, 97.2751901620257]"
CCO[C@@H]1CCC(=O)N1C,"[87.2645390850103, 86.3891640300089, None, None, None, None, None, None, 100.307941159038, None, 101.409846963038, None, None, 93.504488581022, None, None, 98.0683615380206, None, 94.4921877470252, None, 92.1440490690325, None, None]"
CCO[C@H](C)CC#N,"[87.6598697550109, 86.7462166509992, None, None, None, None, None, None, None, None, 93.8094579550367, None, None, 101.36278378805, None, None, 92.5500473920418, None]"
CC[C@H](C)NC(C)C,"[89.0824326579863, None, None, None, 81.2348051040029, 80.543290186001, None, None, None, None, 96.7223547329947, None, None, 99.8724499129958, None, None, 92.515534397022, 88.4166456089908, None, None, None, None, None, None]"
CC(C)O[C@H](C)CC#N,"[85.7735777010293, None, 86.5573364420123, None, None, None, None, None, None, None, None, 92.3034363550224, None, None, None, None, 101.036479108018, None, None, 92.5613425540133, None]"
N#CCCc1cnc[nH]1,"[None, None, 71.8177775409869, 112.990525558049, None, None, None, None, None, 93.6111651110023, None, 89.2054244219968, None, 115.459773473021, 115.479853761006, 95.109656603]"
C=C1CCC[C@H](CC)C1,"[None, None, None, None, None, None, 88.9619509300051, None, None, 110.315454691025, None, 85.7560074490023, None, 97.7953951230321, None, 97.480385605007, None, None, 96.8102059930226, None, 99.3177319570052, None, None, 86.41300937202, None]"
CC(C)c1ccc(C=O)o1,"[72.2526412779591, None, 108.869673955002, None, None, None, 106.616289136019, None, None, None, None, None, None, 79.5348832230145, None, None, None, 118.464914073996, 119.040339827005, None]"
CC(C)c1ccoc1C=O,"[None, None, 108.666988547943, None, None, None, None, 107.74392280899, None, None, None, None, None, 85.2797281180277, None, None, None, 117.969809472997, 117.266999393024, 90.4792676920266]"
C#CC=C=C,"[None, None, None, None, 128.469917570008, 82.6077947959964, None, None]"
C[C@@H]1CNCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 99.7833436350068, None, None, None, 91.9520313150179, None, 94.8241400080075, 91.1111692550007, None, 100.198754592992, None, None, 103.749828024016]"
NC(=O)Nc1ncccn1,"[104.963430430019, None, 100.216324844984, None, None, None, None, None, None, None, None, None, None, 105.530071057015, 115.376942285016, None]"
NNc1ccc(NN)nn1,"[58.5064291240296, 85.7566349580007, None, None, None, None, None, None, None, None, 78.7285341580171, None, None, None, None, None, None, None]"
CC(C)(C)OCCCC#N,"[85.6819613870466, None, None, 86.9363518780185, 87.3768631960121, 88.4310783160613, 86.2109514739951, None, None, 100.251465349038, None, None, None, None, None, None, None, None, 93.8452259680178, None, 100.181184341037, None, 93.0156590700434, None]"
CC(C)OCCCC#N,"[86.2416994149888, None, 87.5519382070338, 88.0043721960329, 88.4486485680526, 85.5978751810449, None, None, None, None, None, 93.6249703090388, None, None, None, 94.0278310870204, None, 100.177419287046, None, 92.8970598690218, None]"
CCOCCCC#N,"[88.0639855509894, 87.5293478829838, 87.4910698340091, 88.8138588060223, 85.2866307170103, None, None, 101.401061836989, None, None, 94.0661091359951, None, 94.3704510010115, None, 100.183066867996, None, 92.5983655849912, None]"
C=C[C@@H]1CCC=C(C)O1,"[None, None, None, None, None, None, 104.543626909009, None, None, 109.645902588039, None, 107.375575026029, None, 99.0121350740277, None, 83.0006154300391, None, 111.766255499036, 89.7789676480112, None, None]"
NNc1ccnc(N)n1,"[68.4857047510529, None, None, None, None, None, 111.93819296503, None, None, 80.4598314890334, None, 74.9070043480347, None, 105.142270495031, 104.762000041028, None]"
Cc1cc(N)nc(NN)n1,"[100.033092216983, None, None, None, None, None, 91.7644061240279, None, None, None, 92.6517038500349, None, None, 114.812811694049, 101.75811445805, None, 79.5706512360312, None, None]"
CCC1=C(C)C(=O)CC1=O,"[None, None, None, 109.615782156044, None, None, None, None, None, None, 100.867051678017, None, None, None, None, 86.5460412800409, None, None, 93.1047653480324, None]"
C=C/C=C/C=C/CC,"[None, 116.516498629028, None, None, None, None, 67.3517959880265, 110.274039097023, None, None, 108.638750643014, 108.21267203202, 94.4564197340085, 107.109511210023, 74.9797953920293, None, 100.417127725012, None, None]"
CO/N=C/c1ccco1,"[72.6053013359604, 55.1567860819259, None, 122.091916094006, None, None, None, None, None, None, None, None, 105.969327357012, 119.079872894013, 118.410948299989, 118.063935822902]"
C/C=N/OC,"[101.68218586901, None, 53.5622857129923, 64.6440946530142, 86.3446108910144, None, None, 104.489033626022, 96.4029526519985, None, None]"
OCc1ccncn1,"[87.5990013819863, 97.5349788880118, None, None, None, None, None, None, 104.281328146993, 77.523089368993, None, 113.698983219008, None, 107.405695458024]"
CN1CC(=O)N(CO)C1=O,"[94.5568211740403, None, None, None, None, 109.974089794996, 94.2110637150572, None, None, None, 93.4699755860021, None, None, 83.1361573740536, None, None, None, 105.62482491599]"
Cc1nnc2cnccn12,"[114.942706057007, None, None, None, None, None, None, None, None, None, None, 90.6694029190103, None, None, 106.952006451028, 110.402050933021, 114.545492860011]"
C=C[C@H](C)N1CCOCC1,"[None, None, None, None, None, None, None, None, None, None, 109.529813423011, None, 107.242543118043, None, 99.4043281990363, None, None, 91.2623989240112, None, 95.3292847530162, None, None, None, None, None]"
Cc1cnc(NN)nc1,"[106.428036435995, None, None, None, None, 71.830955230025, None, None, None, None, None, None, 104.751959897018, 78.697158708025, 80.4485363270262, None, None]"
Cc1cc(NN)ncn1,"[100.166124125003, None, None, None, None, None, None, None, None, 92.4000727410281, None, None, None, 74.757029697021, None, None, None]"
COC(=O)C[C@H](C)N(C)C,"[92.6943744619985, 101.080404738014, None, 93.5835547150364, None, None, None, 79.6202244469773, None, 98.2145711350439, None, None, 92.3793649440447, None, None, 100.19185199401, None, None, 90.3506283470304, None, None, None, None, None]"
CC(=O)CCN1CCCC1,"[85.489943633032, None, 83.3005647319952, None, 77.7364424289893, None, None, None, None, None, 95.0952238960008, None, None, 90.2803473390294, None, 88.9330855160067, None, 89.5474168270251, None, 95.7974064670114, None, None, None, None, None]"
CC(C)(C)N1C[C@@H]1CN,"[81.5749149819647, None, None, 77.7797405499871, None, None, None, 86.4412472770201, None, 99.3886404740045, None, None, None, None, None, None, None, None, 102.615919261025, None, None, 89.0767850770006, None, 100.139141238, None]"
C/C=C/[C@H](C)C(=O)OC,"[101.536603781003, None, None, None, None, None, 100.018659509948, None, 87.0235756290123, None, None, 106.313829797998, 108.348841484997, None, 100.809948359019, None, None, 98.2710469450083, None, None]"
OCC[C@@H]1CCCO1,"[97.8368107169989, 89.6145602899983, None, None, None, None, None, None, 106.146912404027, 92.1170661820292, None, 99.9766164070182, None, None, 96.9338252659958, None, 96.5366120689999, None, 92.8499966939979, None]"
Nc1cc[nH]c(=O)c1N,"[None, None, None, None, None, None, None, None, None, None, None, 115.090798181025, None, 87.4414966230272, 79.6158318840241, None]"
C=C(CC#N)CC#N,"[None, 91.4117460660265, None, None, None, None, None, 111.143139061969, None, 83.2905245880205, None, None, None]"
C#C[C@H](C)CN(C)C,"[None, None, None, None, 81.0892230159781, 78.3965818969991, None, 131.474430662002, None, 101.243557077994, None, None, 91.8999480680067, None, 91.6069013649975, None, None, None, None, None]"
C[C@H](CO)CN(C)C,"[None, None, 99.141401927951, None, 82.5525740040288, 79.7501188100418, None, 100.395164910032, None, None, None, 91.8171168800375, None, 105.958032195041, 91.7606410700374, None, 93.4881733470275, None, None, None, None, None]"
N[C@@H]1CC(=O)CCN1,"[None, None, None, None, None, None, None, None, 100.443483103017, None, None, 93.2233645490184, None, 90.8168675340303, None, 90.9931975630132, None, 95.4403538460212]"
C#C[C@](C)(O)C(=O)O,"[None, None, None, None, None, None, 109.167113221, 130.996896312995, 102.396291111009, None, None, 106.805169345006, None]"
NC1=CCC(=O)N=C1,"[None, None, None, None, None, None, None, None, 88.9192803180058, None, None, 63.2742425060127, None, None]"
N[C@@H]1C=CC=NC1=O,"[None, None, None, None, None, None, None, None, 99.8755874580236, None, None, 110.602853813013, 112.272655262006, 101.603119735014]"
Cn1ccc(=O)c(N)c1,"[65.2534058920453, None, None, None, None, None, 111.522782007045, None, None, None, None, None, 111.069720509047, 115.006711975023, 88.3695824340383, None, None]"
COc1ccncc1N,"[61.2229155850197, 103.683312070005, None, None, None, None, None, 108.559684509035, None, 97.2557373830035, None, None, 111.669619112995, 106.616289136019, 106.071611324003, 93.3896544340266, None]"
COc1nccc(N)c1N,"[65.6041834230157, 104.785845383004, None, None, None, None, 108.751074754016, None, 109.059809181985, None, 97.2965254680075, None, None, 107.117041318004, 113.577873981993, 86.6602479180022, None, 82.8945664090215, None]"
C#CCC(OC)OC,"[None, 125.112744419941, 77.3618195560078, 89.4049722839924, None, None, None, None, 91.0684986430014, None, 95.9172606860298, None, None, None, None, None, None]"
Cc1c[nH]n(C)c1=O,"[113.084024398991, None, None, None, 68.2974520509931, None, None, None, 88.9086126650328, None, None, 114.83853956302, 70.3607016430274, 92.6052681840451, None, None]"
CC(=O)N1CCC(=O)N1,"[89.8630538540129, None, 70.1598987629636, None, None, None, None, None, None, 97.0976051150104, None, None, None, None, None, None, 76.2787390219957]"
CCCCN1[C@@H]2N[C@@H]21,"[89.1953842780221, 87.916520936005, None, 67.3499134609956, None, None, None, None, None, 100.255857912027, None, None, 97.0461493770333, None, 97.6862085570224, None, 94.4099840680187, None, None, 83.6551073170275, None]"
CC(C)N1CN1,"[88.6055258180133, None, 72.6034188090009, None, None, None, None, None, None, 94.5147780710395, None, None, None, 103.967573647037, None, 83.6350270290425]"
CC[C@H](C)N1[C@@H]2N[C@@H]21,"[89.359164127001, None, None, None, None, None, None, None, None, 99.1658747789963, None, None, 96.985908513007, None, None, 100.185576904026, None, None, None, 83.3463728890222, None]"
CC(C)N1[C@@H]2N[C@@H]21,"[None, None, 67.277122417001, None, None, None, None, None, None, None, None, 93.3200009350241, None, None, None, None, 83.6256143940306, None]"
CC(C)(C)N1[C@@H]2N[C@@H]21,"[78.5132985709898, None, None, 59.797842646015, None, None, None, None, None, 96.5002165470205, None, None, None, None, None, None, None, None, None, 79.077429162028, None]"
CC[C@H](C)N1CN1,"[89.8009304630271, None, None, None, None, None, None, 99.3829928930188, None, None, 97.5161536180237, None, None, 100.637383384026, None, None, 103.904822747017, None, 83.5227029180051]"
CCC/C(N)=C/C(C)=O,"[89.0196817580021, 78.6450754609425, 104.166493999998, 114.531687662046, None, 108.843946086031, 86.2423269240229, None, 100.295390979034, None, None, 96.5271994340237, None, 88.1813297340142, None, 98.7667790550408, None, 116.579249529048, 94.7638991440169, None, None]"
C/C(N)=C\C(=O)C(C)(C)C,"[100.655581145016, 106.048393491026, None, None, None, 77.9905835740254, 77.8010758560045, None, None, 91.2699290320279, None, None, 91.3703304720241, None, 109.568091472022, 99.4087207620252, None, None, None, None, None, None, None, None]"
CCOCC(=O)/C=C(\C)N,"[87.9296986250074, 84.4062355899859, None, 79.5304906599899, None, None, None, 101.423024651969, None, 101.058441922998, None, None, 94.1219574369968, None, None, None, 111.778178170006, 91.2536137979977, None, None, 98.081539227023, None]"
CC/C(N)=C\C(C)=O,"[80.3813928640174, 98.1003644969755, 106.571735997025, None, 103.088433537973, 81.9407527290041, None, 100.403322527011, None, None, 94.9383466460045, None, 92.490434037014, None, None, None, None, None]"
CCC/C=C/CC(C)=O,"[89.6911163879833, 73.92558027198, 100.080782900969, None, 94.0384987399935, 69.1816122319724, 85.1435586649791, None, 99.2135654630185, None, None, 97.1095277860159, None, 83.8195146750047, None, 106.042745910005, 106.959536559009, 79.031621005001, None, 94.6578501229993, None, None]"
CN1C=CCC=C1,"[65.1843799020055, None, None, None, None, None, None, None, None, None, 109.617037174041, 111.209027507017, 68.6990578110136, None, None, None]"
CCOC[C@H](O)C(C)=O,"[88.0250799930163, 87.8192570409652, 86.2090689469642, None, None, None, 87.1214670330148, None, 101.367176351003, None, None, 94.0121433619887, None, 93.8734638730178, None, None, 106.244176298996, 95.0839287339936, None, None]"
COC(=O)[C@@H]1CCN1C,"[None, 99.62270133102, None, None, None, None, None, 82.2701949539927, None, 98.1744105590383, None, None, None, 101.615669915018, None, 93.3400812230447, None, 92.0430201200379, None, None]"
CO[C@H](C)[C@H](O)C(C)=O,"[86.8572857439684, None, None, None, None, None, 87.6228467240331, None, 95.3863880720147, None, None, None, 101.60060969902, None, None, None, 105.409589328998, 95.6587269780049, None, None]"
COC[C@H](O)C(C)=O,"[86.4343446780018, 85.9731255629892, None, None, None, 88.3607973079891, None, 95.8099566470154, None, None, 93.9795128939998, None, None, 106.264256587016, 95.1203242560087, None, None]"
CN(N)C1CCCCC1,"[60.2295688379951, 60.7259284570261, 60.3607182190207, None, None, None, None, None, None, 86.7568843040436, None, None, 74.6026624830184, None, 94.1018771490119, None, None, None, None, 97.8594010410132, None, None, None, None, None]"
CC(=O)/C(C)=N/NC(N)=O,"[None, None, 97.4245373040053, 101.217829208988, None, None, 87.0737763489569, 106.001330316003, None, 95.1824476469946, None, None, 88.2447081429968, None, None, 98.3005398680052, 116.487633214994, None]"
Cc1cn2ccncc2n1,"[108.801275474103, None, None, None, None, None, None, None, None, None, None, 91.5855660591227, None, None, 119.993525998131, 114.099333961103, 109.777679478135, 106.911845875129]"
Cc1cnc2cnccn12,"[113.925513968042, None, None, None, None, None, None, None, None, None, None, 87.7703113390175, None, None, 114.705507655035, 106.826504651024, 109.727478758012, 114.032190498023]"
CCNC1=CCCCC1=O,"[79.8680905020649, 75.6211095900153, 105.439082251995, None, None, None, None, None, None, None, 101.268029929039, None, None, 88.0828108210489, None, 95.0105101810006, 108.466185668057, 74.9528125050261, None, 97.4998383839936, None, 89.7356695270492, None]"
COC(=O)/C=C(\O)OC,"[None, 111.79323838604, None, None, None, 127.77965767002, 108.992665719012, 66.8177858290193, None, None, None, 119.656553665019, None, None, None, None]"
CCC(=O)C[C@H](C)O,"[84.541777534036, 86.8139876230064, None, 87.7094429660285, None, None, None, 102.919633617043, None, None, 89.315866006039, None, 94.2330265300374, None, None, 101.496443205033, None, None, 108.057677309019]"
COC(=O)C1(O)CC1,"[93.5659844629737, 100.534471908001, None, 99.2681587459877, None, None, None, None, 97.5205461810126, None, None, 93.5421391209983, None, None, None, None]"
O=C1CCC1=O,"[None, None, None, None, None, None, 91.4362189170361, None, None, None]"
CO[C@@H]1OCC[C@@H]1O,"[86.3584160890152, None, None, None, None, None, None, None, 96.7851056330146, None, None, None, 94.7977846300383, None, 96.9645732070252, None, None, 105.94422699704]"
O=C1CC[C@H](O)CO1,"[None, None, None, None, None, None, None, None, 92.1691494290048, None, 96.0138970719999, None, None, 105.65306282099, 93.626225327, None]"
CC1(C)C(N)=NC(=N)N1O,"[None, None, None, 116.188938930999, None, None, None, None, None, None, None, None, None, None, None, None, 103.153066964988, None, 102.710045611001, 73.7291699550122]"
C=CC[C@H](O)C=C(C)C,"[None, 100.843833845005, None, None, None, None, 97.2262444600066, None, 109.386741371016, None, 105.085167176033, 85.9568103290304, None, None, 103.929923107025, 107.81294879903, 87.5324854280115, None, None, None, None, None]"
C=CC(=O)C/C=C/C,"[None, 94.5944717140166, None, None, 93.3676916190107, None, 101.436202340936, 108.167491384027, None, 105.016768695027, 77.4603384690087, None, 107.57261285203, 106.340185176039, 86.6395401210188, None, None]"
C=CC(=O)CC=C(C)C,"[None, 94.6164345289968, None, None, 93.0457795020387, None, 98.0420061599802, None, 108.333153760036, None, 104.894404440015, 76.4462839250364, None, 106.938201253027, 87.4477717130114, None, None, None, None, None]"
C=CCCC(=O)C=C,"[None, 99.4796292790958, 69.1257639311134, None, None, 95.5351077050673, None, 109.724341213127, None, 105.802409963112, 84.6208436681218, None, 89.5605945160988, None, None, 108.426652601121, None]"
C=CCC(=O)C=C(C)C,"[None, 93.0620947360332, 66.6270230930015, None, 95.9982093470395, None, 96.6633688870009, None, 109.583779197018, None, 106.477609647013, None, None, 106.437449071043, 84.881259903035, None, None, None, None, None]"
C=CCC(=O)/C=C/C,"[None, 92.7947759019947, 68.4204438150036, None, 96.1977572089994, None, 101.538486308034, 109.182173437033, None, 106.642644514024, 78.938122164023, None, 109.779562005023, 104.827260977006, 83.8584202330135, None, None]"
Cc1cnc(NN)nc1N,"[107.11453128201, None, None, None, 91.3113446260303, 71.7688318390392, None, None, 109.808427419057, None, 89.2706853580461, None, None, 105.10273742806, 79.5543360020723, 79.8423626330586, None, 99.5718731020413, None]"
COC(=O)N1C=CCC=C1,"[None, 99.8925302009808, None, 82.733924104999, None, None, None, None, None, None, None, None, None, 112.194844145989, 111.256090681969, 70.2672028020137, None, None, None]"
CN1C=CC=CC1,"[62.9410352269979, None, None, None, None, None, None, None, None, None, 107.494801736013, 114.199107892029, 109.577504107034, 110.905940660033, 66.8064906670121, None]"
COC(=O)N1C[C@@H]2C=C[C@@H]21,"[91.9564238779711, 99.6854522310042, None, 99.8071889770179, None, None, None, None, None, None, None, 97.9165043600117, None, None, 94.0623440820047, None, None, 109.73438135703, 111.224087723014, None]"
CN1CCN(C)C1(C)C,"[76.0653859619993, None, None, None, None, None, 78.8251705440228, None, None, 89.5951075110117, None, None, 91.288754302016, None, None, None, None, None, None, 100.279703254038, None, None, None, None, None]"
C=C(CCC)CCCCC,"[None, 96.1695193039993, 75.1203574079954, 88.8527643639954, 96.1149260209945, 75.259036897002, 87.3944334480034, 87.5682534409926, 88.6958871139635, 110.815579364011, None, 85.8218958940143, None, 96.5253169069928, None, 100.091450554014, None, None, 85.6248580680124, None, 95.6938674820232, None, 97.2971529770059, None, 96.5585748840158, None, 100.096470626001, None, None]"
OC[C@@H]1OC12CCCCC2,"[92.142794051, None, None, None, None, None, None, None, None, None, None, 104.008361732041, 88.8270364950247, None, None, None, None, None, None, 97.7144464620225, None, None, None, None, None]"
C=C(C)CCCCC(C)C,"[None, 98.0595764120428, 96.3257690449972, 75.7936745650076, 86.5259609920202, 87.6084140170339, 85.6298781399997, 87.353645363035, None, 110.429661329022, None, 88.1512093020189, None, None, 85.8175033310254, None, 95.8074466110217, None, 95.0531807930356, None, 96.7631428180344, None, 94.9872923480236, None, None, None, None, None, None]"
CC#CC/C(C)=C/C,"[125.694445263006, None, None, 85.5012387950392, 99.9157480340292, None, 100.743432405008, 90.1266076340252, None, None, None, None, 87.1277421230347, None, None, 106.165737674051, 85.7378096880483, None, None]"
C1=CCCC(C2=CC=N2)=C1,"[None, None, None, None, 112.614647666999, None, None, None, None, None, None, 114.110629123039, 109.017138570022, None, None, 80.8068439660133, None, 112.903301807019, None, 113.860880541027]"
O=c1ccccc(O)c1O,"[None, None, None, None, None, None, 113.584149072048, None, 122.461518895, None, 109.851725540019, 106.436194053046, 108.51952393303, 109.699240853047, 86.8848961400414, 84.1138163960464]"
CCC1=CCCC[C@@H]1O,"[76.7562733710385, 100.563964830998, None, None, None, None, None, None, None, 99.5530478320175, None, None, 85.0462947700464, None, 106.441841634032, 82.8355805630277, None, 96.4977065110268, None, 97.7483319480439, None, None, 103.14051678502]"
C=C/C=C/CCC(=O)OC,"[None, 115.206259837019, None, None, 66.0967779880205, 94.1803157740278, None, 101.637632729998, 93.1079028930245, 110.236388557011, None, 107.117041318004, 108.200121852016, None, 79.5995166500296, None, 92.6479387960087, None, 98.2597517830011, None, None]"
C=C(C/C=C\C)C(C)C,"[None, None, 86.5259609920202, None, 100.149808891009, 94.2217313679946, 75.1586354570415, None, 109.250571918039, None, 76.6935224710186, None, 106.653939676031, 105.857003246046, 86.0145411570273, None, None, 83.5609809670154, None, None, None, None, None, None]"
C[C@H]1CC(O)C[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, 101.532211218014, None, None, None, 99.4739816980031, None, None, None, 99.9452409569904, None, None, 101.525936127995, None, None]"
CC1=CC=C(C)[C@H]2O[C@@H]12,"[103.156832019015, None, None, None, 103.159342055008, None, None, None, None, None, 81.3075961480332, None, None, 110.250193755012, 110.260233899022, 81.3082236570316, None, None, None, None]"
C=CC=C=CC,"[None, None, None, None, None, 110.39201078901, None, 107.974218611997, None, None, 89.0749025500053, None, None]"
CN(C)CC1OCCO1,"[79.1050395579939, None, 80.847004542019, 77.5877227960438, None, None, None, None, None, None, None, None, None, None, None, 90.1786908810007, None, 92.3536370750027, None, None, None, None]"
CC(C)=COCCO,"[101.833415538003, None, None, 99.8473495530235, 60.2007034240323, None, 97.6153000399874, 86.2429544330213, None, None, None, None, None, 107.351729684017, 95.809329138017, None, 94.1169373650095, None, 104.982255700007]"
N#CCCNCCO,"[None, None, 75.6832329810011, 83.7680589370633, None, 81.4525507270239, 96.9833984770133, 92.1522066860119, None, 91.8277845330462, None, 92.8568992930162, 91.8315495870367, None, 92.6071507110403, None, 104.278818111035]"
C/C=N/n1cnnc1,"[97.0260690890126, None, 62.5821000790124, None, None, None, None, None, 87.4540468030312, None, None, 99.7249852980471, 115.671871515021, None]"
O=C1CC2=C(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 75.210718704017, None, 84.7068124010117, None, 97.7533520200312, None, 97.6993862460248, None, 84.1847249130101, None]"
CCC[C@@H]1CCC=CC1=O,"[88.1982724770427, 87.1697852259998, None, None, None, None, None, None, None, None, 99.5969734620493, None, None, 96.0622152650206, None, 97.244442221032, None, None, 96.5096291820324, None, 81.6219781570242, None, 106.628211807025, 111.31256649204]"
N#Cc1cc(N)cc(N)c1,"[None, None, None, None, 106.903688258007, None, None, None, None, None, 114.797751478016, 95.3129695190217, None, 112.991153067011, None, None, None]"
CC/C=C(/CCC)C(=O)O,"[72.5877310839691, 98.3112075209782, None, 100.043759869991, 75.6267571709653, 90.3412157120185, 102.006608021958, None, None, 101.229124370995, None, None, 79.3660833020126, None, 104.697994123012, 87.4452616770177, None, 97.6090249500033, None, 100.282840798994, None, None, 109.489025338007]"
CCC[C@H](N)CC(C)C,"[88.1179513249958, 87.8556525629804, None, None, None, 86.0465441159822, 86.7907697899937, None, 99.9176305609888, None, None, 96.0258197430055, None, 98.126719875016, None, None, 98.7987820139957, None, 97.9227794499958, None, 94.4426145360077, None, None, None, None, None, None]"
CCCC[C@H](N)CC(C)C,"[89.0780400949617, 86.448149875967, 88.1593669189983, None, None, None, 86.0641143680092, 86.846618091031, None, 100.095843117003, None, None, 96.9946936390205, None, 96.2523504920042, None, 97.4646978800109, None, None, 98.8772206390117, None, 97.4314399030236, None, 94.4620673150299, None, None, None, None, None, None]"
Cc1nc2c(o1)CCCC2,"[112.440200165047, None, None, None, None, None, None, None, None, None, None, 88.6544715200324, None, None, 84.6541016450378, None, 97.8192404650432, None, 97.6153000400231, None, 88.2070576030206, None]"
Cc1cnc2ncccn12,"[113.214546270983, None, None, None, None, None, None, None, None, None, None, 87.1785703520133, None, None, 114.428148677022, 105.437827234034, 115.081385546013, 111.950115636036]"
CN(N=O)/C(N)=N/N=O,"[79.645324807021, 46.1633270939819, None, None, None, None, 40.9976730059688, None, 101.699128612021, None, None, 89.6026376189927, None]"
Cc1cc(=O)nc(CO)[nH]1,"[105.625452424988, None, None, None, None, None, 95.9605588070275, 90.560843861999, None, None, 90.7823545390461, None, None, 114.904428007996, 79.8078496380387, None, 102.647922220015, None]"
CC(C)=N,"[93.052054592005, None, None, None, None, None, None, None, None, 89.2844905559934]"
Cn1cc2ccccc2c1,"[67.5074182200259, None, None, None, None, None, None, None, None, None, None, 93.0169140880046, None, None, 116.179526296023, 110.905940659997, 110.917863331003, None, None, None]"
C[C@H]1CC[C@@H](C)C1(C)O,"[None, None, None, None, None, None, None, None, None, 98.6814378310066, None, None, None, 95.1190692380119, None, 95.1366394900032, None, None, 98.6826928490034, None, None, 99.6860797400027, None, None, None]"
C12C3C4C5C4C4C(C4C13)C25,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.224723520009]"
CO/C=N/c1cccnc1,"[71.9476719040157, 100.707664392027, None, 100.202519647019, None, None, None, None, None, None, 98.3683108400124, None, None, 102.032963400034, 110.895273007024, 111.911210078027, 106.718573103047, 104.957155340035]"
CC1=CC[C@H](C=O)C1(C)C,"[105.743424117047, None, None, None, None, None, None, 72.8424997380036, None, None, 86.891798739024, None, None, 113.068964183029, 85.5639896950234, None, None, 87.3134847870294, None, None, None, None, None, None]"
CC(=O)Cc1cc(C)co1,"[86.3577885799811, None, 68.7705938370113, 104.071112631989, None, None, 110.18179527397, None, None, None, 94.6509475240167, None, None, 79.7902793860117, None, 118.014362612028, 90.5771590960291, None, None, 118.124176687036]"
Cc1coc(CO)c1,"[110.115279320031, None, None, None, 106.546635637017, 79.8373425609999, None, None, 90.5740215510371, None, None, 117.95286673004, 79.9044860240087, None, 103.626208751007, 118.232735744011]"
CCC1(CC)COC(=O)C1,"[None, 84.3874103199977, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8156042280368, None, 94.5455260120332, None]"
CN(C#N)N=O,"[71.927591615995, None, None, 32.672511103014, None, 94.6911081000223, None, None]"
OCc1ccc2n1CCC2,"[81.6702963500092, 107.913977747989, None, None, None, None, None, None, None, None, None, 105.262752223012, None, None, 116.875433777014, 117.684292878005, 91.8127243170129, None, 96.3653021120044, None, 86.19714627603, None]"
C1=CC=C2CCC[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 106.749948553003, 106.363403009016, 107.023542477026, 78.8038352380053, None, 96.6451711260112, None, 97.4301848850267, None, None, 107.29023380203, 105.936069380025]"
C1CN[C@H](c2nn[nH]n2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 95.7779536879892, None, 89.9622002760123, None, 93.1970091710136, None, 109.915103949002, 96.89993978001, None]"
COCC#C[C@@H]1OC[C@@H]1C,"[None, 72.5431779450103, 119.981603326947, None, None, None, None, None, None, None, 97.0756422999945, None, None, 81.4525507269882, None, None, 96.3565169859909, None, None, None, None, None]"
CC[C@](C)(O)CCO,"[None, None, None, None, None, 88.0125298129766, 96.0753929539873, 99.2267431520209, None, None, 96.9595531350022, None, 101.481382989, None, None, 104.909464656013, 97.9058367070029, None, 90.4930728900274, None, 103.86089711702]"
CC(=O)CC/C=C(\C)CO,"[85.8451137269914, None, 84.155859498976, 68.0263681629641, 99.1627372340042, None, 99.7212202439853, 94.0278310869848, 82.0775496909797, 95.0569458470261, None, None, 90.2232440199953, None, 83.2773468990181, None, 106.044628437, 87.4565568390249, None, None, None, None, 102.652942292003]"
NCC(=O)CC(=O)O,"[81.8685891940079, None, None, None, 86.9589422019971, None, 111.217812632994, 101.858515898011, None, 74.4545703589999, None, 91.5717608610149, None, 112.519893807989]"
N#C[C@@H]1CN1,"[None, None, None, None, None, None, 103.952513431003, None, 95.4980846740002]"
C=CC(=O)N(CO)C(C)C,"[None, 95.9611863159903, None, None, 92.4050928129798, 93.1888515539985, 91.4199036830059, 82.5080208649987, None, 110.499942336988, None, 106.338930158006, None, None, 105.811195089019, 91.3220122790034, None, None, None, None, None, None]"
CC(C)NCCCO,"[82.9278243860089, None, 82.8261679279802, 85.5985026900076, 83.9901971230375, 89.673546135992, 98.7699166000329, None, None, None, 90.7603917240302, None, None, None, 93.9042118140115, 90.1397853230276, None, 99.5530478320175, None, 91.5899586220403, None, 105.261497205016]"
CN(C=O)C1CCCCC1,"[95.1830751560287, 96.3483593690115, None, 95.8017990299647, None, None, None, None, None, None, None, None, None, 93.1562210860095, 92.4967091270338, None, None, None, None, 97.6504405440057, None, None, None, None, None]"
CCN(CC)C(=O)C(C)C,"[81.6031528870004, 89.5405142280069, None, None, 91.0151603779934, None, 82.15034073501, 82.1007675240281, None, 100.627343240016, None, None, 91.0710086790307, None, None, None, None, None, None, 92.7006495520183, None, None, None, None, None, None]"
CC(C)C(=O)N1CCCC1,"[81.9733831970287, None, 83.6588723710179, None, 91.747463381035, None, None, None, None, None, None, None, None, 91.407981012036, None, None, None, 89.7375520540444, None, 97.4596778080236, None, None, None, None, None]"
CC/C=C(\CC)CCC,"[73.712227211948, 98.1518202349883, None, 94.5957267319778, 75.2370740820218, 95.3123420099876, 73.7843907469798, 88.7981710809549, 100.314216249022, None, None, 82.0160538089923, None, 106.443096651993, 84.2775962449896, None, 100.006736839013, None, None, 85.1881118040093, None, 96.6213257840001, None, 100.108393297007, None, None]"
C=C1CC(=C)CC(=C)C1,"[None, None, None, None, None, None, None, None, None, 110.372558009988, None, 76.8623223919134, None, None, None, None, None, None, None, None, None]"
CC(C)CCOO,"[87.1660201719737, None, 86.5159208480099, 86.8754835049938, 69.1389416200088, 43.220309883993, None, None, None, 94.407474032025, None, None, None, 96.9482579729951, None, 94.3221328080265, None, None]"
CCC(CC)[C@H](O)C(C)C,"[None, 83.4925824859741, None, None, None, None, None, 87.4189062989773, None, None, None, None, None, None, 92.8744695450075, None, None, None, None, None, None, 102.243806424001, 94.534230850026, None, None, None, None, None, None]"
COCCCCN(C)C,"[86.4286970970161, 86.651462791953, 87.3429777099906, 89.571889677999, 81.0848304530249, 80.8664573210055, 80.6386715540099, None, 95.0732610810206, None, None, 95.4058408510369, None, 99.9282982140332, None, 97.8493608970385, None, 92.5531849370339, None, 91.4224137190353, None, None, None, None, None]"
CCCCC/C=C(\C)CO,"[89.209189476023, 87.414513736024, 88.1938799140182, 72.6429518759724, 99.0309603440159, None, 99.4407237210157, 94.5725088990364, 81.9633430530184, None, None, None, 97.0574445390404, None, 96.0415074680372, None, 97.0103813640522, None, 82.4553101090247, None, 106.064081216022, 87.4515367670376, None, None, 81.7631676820244, None, 102.894533256999]"
CCCCCCC(O)O,"[89.2211121470642, 87.525582829029, 87.8255321310207, 86.8039474790318, 89.6321305420252, 88.7373027080016, 101.45126255704, None, 100.100235680063, None, None, 97.0273241070094, None, 96.9576706080426, None, 97.2595024370653, None, 96.3069437750447, None, 98.5954690980453, None, 94.8354351700503, None, None]"
C[C@@H]1COC(=O)C1=O,"[None, None, None, None, None, None, None, None, 101.249832168014, None, None, None, 96.2975311400328, None]"
C[C@H](O)C(=O)CCC=O,"[None, None, None, None, 86.9627072560233, 77.4471607800063, 85.1184583049712, None, 100.312333721991, None, None, None, 108.397159677982, 90.9894325090227, None, 89.9734954380194, None, 89.5957350200458]"
CC1(C)OC(=O)[C@@H]2C[C@@]21C,"[86.5968695089839, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.051402218999, None, 98.1737830500042, None, None]"
CC1(C)NC[C@@H]2C[C@@]21C,"[81.9689906339685, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.1957541530167, 89.4758808010274, None, None, 107.570730325, None, 97.2569924010003, None, None]"
C[C@@H]1CC(=O)CO1,"[None, None, None, None, None, None, None, 101.797020016023, None, None, None, 92.1540892130428, None, 80.7440930660291, None]"
CC(C)(C)[C@@H]1CC(=O)CO1,"[87.1835904240007, None, None, None, None, None, None, None, None, None, 99.772675981998, None, None, None, None, None, None, None, None, None, 90.7032884049961, None, 80.2816189330196, None]"
C[C@@H]1CC(=O)C(C)(C)O1,"[None, None, None, None, None, 70.3017157969979, None, None, None, 101.790117417005, None, None, None, 91.5159125600132, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CC(=O)CO1,"[89.412502392009, None, None, None, None, None, None, None, None, None, None, None, 96.397305070995, None, None, None, None, 91.656474576015, None, 80.6970298910052, None]"
C[C@@H]1OC(C)(C)CC1=O,"[None, None, None, 85.3249087660206, None, None, None, None, None, 101.301287906027, None, None, None, None, None, None, None, None, None, 91.7669161600216, None]"
CONC=O,"[61.0497231009933, None, 77.6975368710162, None, 97.3994369439974, None, None, 85.7378096880126, 92.0097621430148]"
NCC#CC(=O)O,"[70.7773676190098, 115.105230887989, None, 118.537077608992, None, 102.49229998798, 96.6188157480064, None, 74.8706088260196, None, 108.405317294997]"
O=C[C@H](O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 91.027710558033, None, 106.940711289021, 110.593441178037, 111.207144980021, 111.401045261031, None, None]"
O=C1COC(=O)CN1,"[None, None, None, None, None, None, None, None, 89.3302987130025, None, None, None, 108.892891788014]"
C=C1C=CC=CN1,"[None, None, None, None, None, None, None, 113.349460705999, None, 112.427022476009, 110.216935778024, 115.098955798005, None, 68.9431588120037]"
COCCCCN,"[86.8384604739803, 86.6244799050212, 86.5717691490116, 89.7130792029992, 81.7675602450133, 87.6906176960047, 94.9847823120299, None, None, 94.8097073010439, None, 97.0819173900143, None, 97.6077699319708, None, 91.4795170380338, None, 99.4840218420134, None]"
CCc1cc[nH]c(=O)c1N,"[None, None, None, None, None, None, None, None, 111.685306838027, None, 99.1269692210588, None, None, 83.3062123130166, None, 114.057918367029, 113.157442952055, 85.8608014520588, 85.776087737023, None]"
CC(=O)/N=C/N(C)C,"[None, None, 90.1391578139935, None, 105.103992445985, None, None, 95.5765232989984, None, None, 104.591317592996, 91.9746216389965, None, None, None, None, None]"
Cc1ccc(N)c(C=O)n1,"[100.550787142031, None, None, None, None, None, 98.4436119200006, None, None, None, 89.9358448980075, None, None, 111.153179206015, 111.497681647037, 97.2701700900384, None, None]"
C=CCCOCCCCC,"[None, None, None, 85.9618304009821, 85.8651940149763, 85.6562335179689, 88.7034172219801, 87.2061807479793, 89.3673217440161, 109.396154005992, None, 106.101731755999, 85.6694112070069, None, 93.8991917419885, None, 93.6036350029857, None, 98.149937707993, None, 96.9815159499824, None, 97.1641210689851, None, 100.157966507988, None, None]"
C=CCCOCCCC,"[None, 100.329276464984, 72.3888107310433, 87.3655680340049, 85.7936579890143, 85.7315345979928, 88.4135080639987, 88.8897873950446, 109.397409024025, None, 106.129969661034, 85.6192104870267, None, 93.8891515980139, None, 93.5346090130173, None, 98.2139436260454, None, 96.7612602910391, None, 100.220717408044, None, None]"
C=CCCOCCC,"[None, 100.373202095016, 72.4515616310276, 87.0549510790044, 86.0666244040028, 85.639290774976, 90.294780045993, 109.433177037041, None, 106.166992692012, 85.6769413150236, None, 93.9305671920163, None, 93.8301657520201, None, 98.0771466640341, None, 99.9408483940371, None, None]"
N#CCCN1CCNCC1,"[None, None, 75.2107187039813, 81.6445684810028, None, None, None, None, None, None, 91.6665147199897, None, 90.9204065189829, None, 92.7470852180081, None, 91.7920165199939, None, 96.0609602469881, None, None, None, None]"
c1cc([C@@H]2CO2)ccn1,"[None, None, None, None, None, None, None, None, None, None, 106.136244751019, 112.48726334, None, 103.208915266026, None, None, None]"
N#CN1CCNCC1,"[None, None, None, None, None, None, None, None, 94.3949238520211, None, 91.8252744970169, None, 95.0312179780554, None, None, None, None]"
CNC1CCC1,"[82.2206217430109, 85.3255362750012, None, None, None, None, 91.4964597810088, None, None, 92.836191496015, 90.7873746110156, None, None, 98.8759656210148, None, None, None]"
CNCCN(C)CCN,"[84.1677821700172, 81.1814668389236, 73.3106214519988, 76.9947267910072, 76.3603151920395, 77.8945746969825, 74.0642597610223, 86.780729646019, 91.5454054830101, None, None, 93.0683698260173, 88.8678245800288, None, 91.3377000040351, None, 93.1750463560333, None, None, 91.4173936470123, None, 88.5521875530053, None, 100.547649597003, None]"
CCC[C@@H]1C=CCC1,"[88.5496775170116, 87.8537700359851, None, None, None, None, None, None, 99.6998849380391, None, None, 96.4380931560347, None, 97.6240851660366, None, None, 111.532194642021, 111.910582569029, 83.7661764100324, None, 95.5332251780364, None]"
NC/C=C/C[C@H](N)C(=O)O,"[73.3840400050275, 92.2457055270255, None, 101.711678791989, None, None, None, None, 112.158448624009, 99.3911505099982, None, 76.9326034000213, None, 107.777808295012, 106.540360547033, 85.8833917760017, None, None, 101.423024652005, None, None]"
CC1C(=O)NC1=O,"[90.6135546180086, None, None, None, None, None, None, None, None, None, None, 112.113267976016]"
CC(=O)N1CCC(=O)C1,"[88.5440299359902, None, 92.4383507899315, None, None, None, None, None, None, 97.5418814870301, None, None, None, None, 89.2186021110349, None, 77.6981643800503, None]"
C#Cc1cn(C)nc1C#C,"[None, 147.307110241014, None, None, 95.0826737160325, None, None, 142.507293900004, None, None, 126.328229353011, 119.047869935022, 93.7121940600326, None, None, 129.471421934029]"
Cc1nccn1C[C@H](C)O,"[111.544117312991, None, None, None, None, None, None, None, None, None, 89.9201571730114, None, None, 115.354351961037, 118.467424110025, 96.2216025510105, None, None, 101.59684464503, None, None, 106.347087775021]"
O=C(CCCCCO)NO,"[None, 91.3119721349574, None, 89.0767850769649, 89.8624263449788, 85.2891407529683, 96.716707152009, 81.1024007049805, 74.7237717199623, 90.6373999600197, None, 94.2223588769574, None, 93.1035103299999, None, 93.4116172490068, None, 93.6657583940072, None, 102.806681996971, 85.0651200399632, 75.8708581719911]"
CC[C@@H]1CC=CC1=O,"[88.9437531689797, None, None, None, None, None, None, None, 98.9023209990196, None, None, 95.9567937530014, None, None, 82.8393456170182, None, 110.869545138018, 115.006084466025]"
O=C1NC[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 108.918619657021, 91.8353146410272, None, None, 98.7203433890154, None, 98.9399715389959, None, None]"
C=C(C)c1n[nH]c(=O)o1,"[None, 104.542999400046, 124.119397672952, None, None, None, None, None, None, 111.69032691005, None, 90.2031637320103, None, None, 94.3077001010629]"
O=C1N[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 106.653312167033, None, 93.4818982570077, None, 93.058329682007, None, 95.2583762360169, None, 92.8387015320265, None, None]"
CC(C)[C@]1(O)CCC[C@@H]1C,"[86.9539221300098, None, None, None, None, None, None, None, None, None, None, None, None, 95.6781797569914, None, None, None, 102.406331255019, 95.9003179430013, None, 94.9025786330235, None, 95.3932906709973, None, None, 99.249960984998, None, None]"
CCN(CC)C(=O)CN,"[81.5454220590391, None, None, None, None, None, 78.9293370380095, 84.8304316740563, 100.484898696983, None, None, 90.8444779299963, None, None, None, None, None, None, 79.2261487950449, None, 100.848226407993, None]"
C=CCC1CCC(C)CC1,"[None, 99.5837957729755, 73.9161676370038, None, None, None, 88.6983971499928, None, None, None, 109.557423819013, None, 105.617294808009, 84.4915768140201, None, 95.9831491310062, None, None, None, None, 95.5288326150118, 100.407087581001, None, None, None, None, None, None]"
CCN(CC)C(=O)CCN,"[81.3239113820277, 90.5690014789784, None, None, 91.9275584640083, None, 85.0801802559965, 78.6582531500519, 86.8936812660192, 100.570867430052, None, None, 90.6813255900158, None, None, None, None, None, None, 93.1486909780285, None, 91.4180211560464, None, 99.43507614003, None]"
COCc1ccc(C)cn1,"[83.5553333860297, 75.4008539310006, 95.3788579639981, None, None, None, 104.384239623019, None, None, None, 95.3581501670147, None, None, 82.6787033130314, None, 112.467183052015, 110.097081559006, 89.8072055530112, None, None, 105.708283613029]"
COCc1ccc(C)nc1,"[None, None, None, None, None, None, 100.033092217054, None, None, None, None, None, None, None, None, None, 111.527802079032, 90.8463604570272, None, None, None]"
N#C[C@H]1CCCC[C@H]1C#N,"[None, None, None, None, None, None, None, None, None, None, None, 99.0472755780103, None, 97.7169564980161, None, 97.7050338270105, None, 99.083043591027, None, None]"
NC(=O)c1ccnnc1N,"[101.677793306003, None, 101.49142313301, None, None, None, None, None, 109.546756166004, None, 111.163846859024, None, 108.084032687023, 109.552403747026, 97.2789552160162, None]"
NC(=O)c1cnnc(N)c1,"[None, None, 97.4615603349832, None, None, None, None, 109.026551205034, None, None, 111.453128508007, None, 104.76513758602, 97.8167304290139, None, 108.927404783034]"
CN1CCN=C1N,"[74.4282149809951, None, None, None, None, 111.325744181007, None, 90.1485704490055, None, None, None, None, None, None, 94.3798636360234, None]"
NC(=O)C1=C(N)CCCC1,"[None, None, 101.401689345987, None, 102.740793552031, None, None, None, None, None, 106.232253628026, None, 84.5995083620329, None, 84.7024198380228, None, 97.3699440210362, None, 96.7148246250137, None, 79.7783567150418, None]"
CO[C@@H]1C=CC(=O)N1,"[83.84398752605, None, None, None, None, None, None, None, 95.3550126220226, None, None, None, 113.323105328029, 116.291850407025, 107.854991902031]"
C=C(C)[C@](C)(O)C(C)C,"[None, 98.2359064410257, None, None, None, None, 87.8129819510167, None, 109.447609744005, None, 88.256003305004, None, None, 100.224482461999, None, None, 104.452638104025, 94.5279557600062, None, None, None, None, None, None]"
CC/C=C/C[C@H](C)O,"[75.8507778840061, 99.739418004975, None, 102.338560282976, None, None, None, None, None, None, 83.6632649340069, None, 106.551655709004, 106.508357588007, 86.2247566719959, None, None, 101.481382989, None, None, 105.540738710024]"
CC1CCC(CN)CC1,"[88.659491591984, None, None, None, 80.3575475220063, 86.7098211290197, None, None, None, 100.291625925008, None, None, 95.5012222190101, None, None, None, None, 96.5968529330262, 90.5696289880125, None, 98.7787017260107, None, None, None, None, None]"
C[C@@H]1CCC[C@H](CN)C1,"[None, None, None, None, None, None, 86.7531192500174, None, None, 100.410852634992, None, None, None, 97.700641263986, None, 97.3084481390131, None, 97.6102799680001, None, None, 90.6210847259896, None, 97.8619110770068, None, 97.7269966419908, None]"
CC1=CC(=O)n2cccc21,"[109.785209586009, None, None, None, None, None, None, None, None, None, None, 85.8193858580207, None, None, 118.314939423018, 119.303893607018, 117.631582122031, 117.568203713013]"
CC(C)(N)CN1CCCC1,"[78.6149550290185, None, 85.0644925310361, None, 78.2622949710172, None, None, None, None, None, None, None, None, None, None, None, 99.0002124030221, None, 92.1998973700341, None, 89.1169456530418, None, 95.8990629250401, None, None, None, None, None]"
C=CCNCCCN,"[None, 91.9463837340322, 68.5773210649999, 83.9274462230176, 80.7139726339981, 80.9963516839986, 86.3948116110303, 109.559306346008, None, 107.004717207002, 76.6150838460026, None, 93.3005481560018, 90.1422953590213, None, 97.70126877302, None, 90.2495993980001, None, 97.8255155550274, None]"
CC[C@H](N)CN(CC)CC,"[89.5455342999942, None, None, None, 78.1593834949916, 76.4989946809747, 82.0800597270091, None, None, 99.7130626270059, None, None, 97.3893968000227, None, None, 100.167379143, None, 94.214828769012, None, 91.8296670600058, None, 99.4168783790046, None, None, None, None, None, None, None]"
CCO[C@@H]1CC=CCO1,"[87.6259842690252, 86.6972709489801, None, None, None, None, None, None, None, 101.241674550999, None, None, 93.859658675017, None, None, 86.0427790619917, None, 108.277305458999, 109.785837095007, 79.6365396810075, None]"
CC(=O)C[C@H](O)C=O,"[None, None, 84.5938607810115, None, None, None, None, 94.9772522040133, None, None, 90.8783634160177, None, None, 105.968699848014, 91.3734680170162]"
CC1(/C=C/C(=O)OO)CC1,"[82.3906766820096, 110.274039096987, None, None, None, 85.2891407530039, 51.1375909369788, None, None, None, 98.1900982839987, None, None, 107.45338614201, 111.857244304021, None, None, None, None, None]"
CCN(CC)CCOC,"[81.1808393299965, 76.3960832049848, None, None, 76.6113187919764, 76.6615195119924, 84.2951664970166, 83.25852162903, 99.2493334760352, None, None, 90.7873746110334, None, None, None, None, None, None, 89.3372013120208, None, 92.8876472340456, None, 95.2301383310525, None, None]"
CCCOCCN(C)C,"[90.241441780985, 85.5671272399798, 85.264040392996, 84.9628360729717, 76.6709321470399, 79.1357874989877, 78.8960790610221, None, 99.9433584300308, None, None, 98.1072670960294, None, 93.7925152120082, None, 92.4358407540092, None, 89.1646363370284, None, 91.6288641800134, None, None, None, None, None]"
c1cn2c(n1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 115.184297022039, 118.746038106035, 86.4563074930177, None, 97.6931111560406, None, 98.1737830500398, None, 91.3176197160502, None]"
CN[C@@H]1CCCC[C@H]1CO,"[82.6743107500425, None, None, None, None, None, None, None, 97.7520970019987, None, 91.674044828042, None, None, 93.9249196110306, None, 97.2318920409923, None, 97.386259254995, None, 97.5632167930119, None, 97.267660054009, None, None, 91.1751751730174, None, 105.503088170048]"
O=C1NCC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.397537841044, 76.625751499047, None, 85.9699880180328, None, 97.447755137018, None, 97.5751394640175, None, 83.7755890450443, None]"
O=C1CCC2(CCCC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.046286482014, None, 97.5318413430198, None, None, None, None, None, None, None, None, None, 90.7196036390262, None]"
C[C@H](N)CO[C@H](C)CN,"[None, None, None, 87.1641376450141, None, None, None, 87.7276407270182, 101.03145903603, None, None, None, 99.8140915760361, None, 94.0629715910031, None, None, 100.326138920027, None, None, 88.2058025850237, None, 99.8492320800188, None]"
COC=C(C1CC1)C1CC1,"[54.181637095998, 97.2532273469028, None, 106.40983867497, None, None, None, None, None, None, None, 95.4685917509855, None, None, 105.009238586903, 90.9862949639949, None, None, None, None, None, None, None, None, None]"
CCC1=CC1,"[75.3117476530294, 102.903318382977, None, None, None, None, None, None, 82.9428846019887, None, 109.103734811999, 98.8408251169965, None]"
C1=Cc2cccn2CC1,"[None, None, None, None, None, None, None, None, None, None, 110.304159529018, 111.209655016015, 117.512355412011, 117.540593317011, 117.747671287023, None, None, 78.1273805360011, None]"
O=C1C=C(C2CC2)CCC1,"[None, None, None, 107.926527927922, None, None, None, None, None, None, None, 110.747808392004, 91.4130010840234, None, None, None, None, 84.280106281019, None, 97.1936139920176, None, 91.2818517029978, None]"
O[C@@H]1C/C=C/CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 102.671767562027, None, 93.4555428790029, None, 106.249196371019, 103.884742458996, 91.2674189959986, None, 93.0395044120189, None, 93.7128215689954, None, 90.5489211909934, None, 91.9614439499941, None]"
C=CC(=O)OCOC,"[None, 104.161473927975, None, None, 95.5137723989785, 88.0344926279925, 83.7931592969643, 110.855739940017, None, 111.020774806992, 95.7836012690106, None, 96.887389600006, None, None]"
O=NOc1ccccc1,"[None, 20.4128677700053, 74.041669437008, None, None, None, None, None, None, None, 111.345824469028, 111.892384808039, None, None]"
CCCC/C=C(\C)C(C)=O,"[89.1778140259952, 88.1807022249801, None, 98.3714483849688, None, None, 93.684583664031, 83.8314373460103, None, 100.193734521041, None, None, 97.0461493770333, None, 97.1484333440247, None, 79.0642514730256, None, 104.261247859044, 88.3532672000438, None, None, 95.7672860350161, None, None]"
O[C@@H]1CCCCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 106.797639237025, None, 96.0710003909984, None, 93.7918877030098, None, 94.2644019800296, None, 97.0869374620016, None, 95.6800622840223, None, None, 105.967444830017, None, None]"
N#C/C=C1\CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, 87.4816571989972, None, 93.1210805819912, None, 97.9798827689943]"
CCCC/C=C(/C)C(C)C,"[89.6214628889808, 88.1380316130165, 72.9316060160284, 97.9039541800077, None, 97.1660035959803, 93.7611397620161, 74.6566282570248, None, 99.9872840600269, None, None, 97.505485965015, None, 97.6002398240254, None, 82.944139620039, None, 104.763255059025, 87.2538714319302, None, None, 86.8510106540199, None, None, None, None, None, None]"
CC1(C)CCCC[C@]1(C)N,"[84.9094978079994, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9011947980069, None, 96.9024498160394, None, 96.7995383400138, None, 97.2638950000186, None, 100.300411051021, None, None, 98.388391128033, None]"
C[C@H](N)CN1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 100.627970749014, None, None, None, 100.192479503008, None, 91.7543659800176, None, 91.5949786940276, None, 98.5628386300207, None, 97.698131228028, None, None, None, None, None]"
COC(=O)c1ccnnc1,"[96.2649006720082, None, None, 105.076382050019, None, None, None, None, None, None, None, None, None, 112.111385449057, 108.260362716042, 108.409082349059]"
NCc1cccc(CO)c1,"[75.7309236650234, 93.9945731100331, None, None, None, None, 98.5233055630135, 84.1665271520204, None, None, 99.3654226410275, None, 78.5189461520469, None, 110.471704432023, 110.850719868029, 111.235382885021, 82.4672327800303, None, 102.822997231037, 110.21066068804]"
C/C=N/Cc1ccccc1,"[91.7292656199739, None, 64.0692964089673, 88.9061026290035, None, None, None, None, None, None, 90.6505776490221, None, None, 96.336436698006, 75.9969874810294, None, 110.767261171026, 110.832522107004, 111.191457255025, None, None]"
C/C=N/CN1CCOCC1,"[95.6141738390103, None, 69.6691867250255, 70.2213946449867, None, None, None, None, None, None, 90.2219890019985, None, None, 99.9471234840213, 74.8003278180187, None, 92.6328785800111, None, 95.5206749979967, None, None, None, None, None]"
CC[C@H](C)CNCCO,"[88.3049490069874, None, None, None, 82.7678095909848, 84.8078413499707, 80.9919591210097, 97.6454204719827, 99.2719238000139, None, None, 96.0239372160102, None, None, 99.0403729789921, None, None, 90.4692275480163, None, 92.3649322370098, 91.1469372680174, None, 92.5136518699911, None, 104.369806915984]"
CNC1CCCCCCC1,"[83.20769339998, 78.7235140859585, None, None, None, None, None, None, None, None, 91.2573788520239, None, None, 94.3453506410035, 86.2586421580174, None, None, None, None, None, None, 92.1490691410198, None, None, None, None, None, None, None]"
CCc1cccc(C=O)c1,"[79.0328760230335, 101.449380029974, None, None, None, None, 98.9129886519927, None, None, None, 100.243935241021, None, None, 86.9765124540241, None, 110.593441178001, 111.248560574024, 111.911837587026, 90.0142835230235, 111.222205196019]"
N#CC1=CC(=O)CC1,"[None, None, None, None, None, None, None, None, 116.830253129021, 91.0904614580173, None, 84.1251115580179, None]"
COC(=O)c1cccnn1,"[93.3814968170472, None, None, 101.09420993605, None, None, None, None, None, None, None, None, None, 113.409701570061, 111.418615513058, 110.260861408056]"
COC(=O)c1ncccn1,"[92.5105143250346, None, None, 96.7851056330146, None, None, None, None, None, None, None, None, None, 105.722716320028, None, None]"
C=CN1C=CN(CC)C1,"[None, 72.0957640279985, None, None, None, 54.6277959949774, None, None, None, 111.500191682995, None, 105.611647227023, 99.8166016119941, 98.8163522660226, 88.4304508069916, None, 99.8504870980156, None, None, 80.6782046210171, None]"
COC(=O)C(O)C(=O)OC,"[None, None, None, 73.1957873050391, 90.9429968430329, None, None, None, None, None, None, None, 79.8605603940483, 109.248061881902, None, None, None]"
CC[C@H](C)CCCN,"[88.3651898710493, None, None, None, 86.9206641529868, None, 86.5698866220163, 99.3020442320448, None, None, 96.2479579290153, None, None, 99.0704934110231, None, None, 95.1893502460128, None, 96.4016976340195, None, 89.7494747250143, None, 98.2936372690226, None]"
C/C=C/C=C/CCCC,"[102.297772198008, None, 115.07636547399, None, 100.398929964022, 68.7944391790225, 87.9284436069749, 88.9167702820479, 81.4299604030453, None, None, 107.012874824017, 107.888877388017, 107.731372629022, None, 78.4172896940182, None, 97.6253401840334, None, 97.0455218680348, None, None, None, None]"
CC[C@](N)(C(C)=O)C(=O)O,"[89.0071315779981, None, None, None, 88.5760328950164, None, None, None, 114.062938439016, None, None, None, 96.0496650850523, None, 101.469460318066, None, 93.5659844630451, None, None, None]"
COCN1CCOC1=O,"[83.6343995200084, 81.5102815550208, 92.2149575859604, None, None, None, None, None, None, 95.7854837960058, None, None, 91.5868210770125, None, 89.7049215859841, None, 92.5638525900427, None]"
CC1(C)C[C@H](O)N=N1,"[73.1863746699915, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.1050064060429, None, None, 104.315841142013]"
O=C1C=CN[C@H](O)N1,"[None, None, None, None, None, None, None, None, 117.355478162015, 109.846705468032, 90.185593480019, None, 107.957903378021, 108.734132011023]"
COC1(C)CCCCC1,"[84.4219233149819, 85.02621448199, 85.4002098460089, None, None, None, None, None, None, 93.9701002590235, None, None, 100.041877343032, None, None, None, None, None, None, 97.4232822860085, None, None, None, None, None]"
CN[C@@H]1CC(=O)NC(=O)N1,"[85.9248073700042, None, None, None, None, None, None, None, None, None, 91.1519573400047, None, None, 94.8304150980273, None, 94.1501953420325, None, 120.285945192035, 106.871057790018]"
CC(=O)OC1CC=CC1,"[94.3698234920131, None, 101.61629742398, 92.3304192420256, None, None, None, None, None, 97.2500898020177, None, None, 95.7622659630288, None, None, None, None, None, None]"
CN1CC(=O)N(C)C1=N,"[82.3643213040404, None, None, None, None, 97.1754162310279, None, None, None, None, None, None, 81.6702963500449, None, None, None, None, 100.348101735043]"
CN(C)C1=NCC(=O)N1,"[None, None, 103.213307828979, None, None, None, None, None, None, 91.0214354680132, None, None, None, None, None, 75.0224660040286, None, 97.1045077140286]"
COC(=O)[C@H](C)[C@H](C)O,"[None, 102.521792911013, None, None, None, None, None, None, 98.4749873700284, None, None, None, 102.21431350104, None, None, None, 100.698879266014, None, None, 105.313580452027]"
Cc1cc(C)c(C(=O)O)o1,"[112.996800647997, None, None, 112.592684852019, None, 113.861508050026, None, None, None, None, 86.0879597100203, None, None, None, 88.9042201020082, None, None, 109.919496512026]"
NC(=O)CCNCC(=O)O,"[102.821742213147, None, 86.7744545561419, None, 82.9453946381072, 75.9091362211085, 86.1231002141456, None, None, 112.739521958147, None, 93.7391769471072, None, 84.5662503851526, None, 93.0451519931473, 76.6395566971192, None, None]"
CC[C@@H]1CCNC(=O)CC1,"[88.8314290580136, None, None, None, None, None, None, None, None, None, 99.2135654630185, None, None, 96.7756929980384, None, None, 97.3084481390131, None, 92.3285367150304, None, 107.179792218023, 94.8316701160241, None, 95.7585009090383, None]"
O=c1cc[nH]c(=O)o1,"[None, None, None, None, None, None, None, None, 118.255953577024, 112.230612159005, 102.506105185981]"
CC(C)C1=COCC1,"[72.9077606740172, None, 105.587174375978, None, None, None, None, None, None, None, None, 80.7798610790101, None, None, None, None, 91.9237934100178, None, 82.0649995110114, None]"
CN1C(=O)C=C(N)C1=O,"[None, None, None, None, None, 120.157933356037, None, None, None, 93.8602861840154, None, None, 118.653794283054, 94.6678902670453, None]"
CC(C)(C)[C@@H]1C=COC1,"[86.0503091700083, None, None, None, None, None, None, None, None, 99.9590461550269, None, None, None, None, None, None, None, None, None, 116.188938930999, 113.750438957021, 91.628236671015, None]"
CC1=COCC1,"[109.273789751016, None, None, None, None, None, 84.6045284340203, None, None, 114.369790340026, None, None, 81.7594026280339, None]"
CCO[C@@H]1OCC[C@@H]1C,"[87.8675752340216, 87.0549510790044, None, None, None, None, None, None, None, 101.292502780049, None, None, 94.0560689920205, None, None, 93.4768781850204, None, 97.3737090750267, None, None, 100.269663110027, None, None]"
C[C@@H]1CO[C@H](O)C1,"[None, None, None, None, None, None, None, 100.461053355115, None, None, None, 94.4727349681099, None, None, 103.599853373109, 98.207668536097, None]"
CNCCCCOC,"[83.6394195919957, 84.0385153159869, 81.3395991070237, 89.6992740050341, 86.6985259669769, 86.6960159309832, 84.298304041973, 91.3276598600248, None, None, 94.0943470409952, 91.210315677, None, 98.0884418260056, None, 97.3015455399948, None, 94.8956760340052, None, 95.0224328520062, None, None]"
O[C@@H]1CCC(O)(O)C1(O)O,"[None, None, None, None, 101.434947322939, None, None, 102.934066323935, None, None, 104.944605159995, None, 96.5071191459674, None, 97.4540302270022, None, None, None, None, None]"
CCNCCOC,"[82.2532522109998, 84.7024198380228, 84.7996837329913, 79.7319210490164, 86.7970448800135, 85.1943868939935, 100.384497257058, None, None, 90.2194789660405, None, 95.028707942026, 90.5200557770306, None, 95.0299629600229, None, 95.4127434500552, None, None]"
CN1C(=O)N=C(NO)C1=O,"[None, None, None, None, None, 98.6688876510026, 69.6039257890476, None, None, None, 96.0484100670554, None, None, 87.3649405249352, 81.2661805540664]"
c1cc2c3c(c1)=NCC=32,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 57.1215167610305, None]"
C1=Cc2ncc3c(c2-3)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 73.8019609990068, None]"
C1CN[C@]2(C1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, 95.4353337739982, None, 88.6820819159983, None, 88.9694810380218, 95.6656295770231, None, 95.195625335997, None, 88.3877801949923, None, 90.3029376630081, None, None]"
COCC(OC)(OC)OC,"[83.3206450200158, 85.3587942519351, 82.8876638099676, 90.3167428609732, 85.908492135974, None, None, None, None, 95.6198214199961, None, None, 94.0774042979666, None, 95.072006062881, None, None, None, None, None, None, None, None]"
CO[C@H](C=O)[C@H](C=O)OC,"[81.6069179409909, None, None, None, None, None, None, None, 81.5868376529702, 95.0098826719666, None, None, None, None, None, 88.3419720379653, 95.0331005049793, None, None]"
O=C1N=NC=C2N=CN=C12,"[None, None, None, None, None, None, None, None, None, None, None, 112.790350187019, 114.185930203027]"
O=C1C[C@@H](O)[C@@H](CO)O1,"[None, None, None, None, None, None, 96.3671846389997, None, None, 91.7487183990318, None, None, 104.756352460007, None, 94.0993671130182, None, None]"
C=C[C@H](C)N,"[None, None, None, None, 109.433177037006, None, 106.542870582991, None, 100.685701576994, None, None, 100.018659510001, None]"
CN(O)CCO,"[69.3660998779346, 62.6285357450379, 70.0588698140047, 84.3597999239961, 97.5330963610166, 95.6198214200317, None, None, 70.2966957250106, 95.114676675023, None, 93.1442984149326, None, None]"
C[C@@H]1CCNC1,"[None, None, None, None, None, None, None, None, None, None, 95.6568444510096, None, None, None, 90.0469139910124, 88.8107212609946, None]"
O=C1CCNCCN1,"[None, None, None, None, None, None, None, None, 97.8888939640457, None, 90.6122996000118, None, 94.7431913470335, 91.8252744970169, None, 92.556322482026, None, 105.932931835033]"
CC[C@H](C)C1=COCC1,"[89.9082345020059, None, None, None, None, None, None, None, None, 99.328399610014, None, None, None, None, None, 100.716449518041, None, None, 114.310804494033, 91.8484923300296, None, 81.4745135420398, None]"
NCCNCCC(=O)O,"[87.3159948229874, 75.1485953129955, 84.4457686569217, 82.0788047090122, 78.9770277219961, 94.3842561989766, None, None, 98.7121857720003, None, 89.9753779650147, None, 90.0531890809966, None, 93.1386508340182, 91.7600135610033, None, 92.8694494730202, None, 112.15217353399]"
Nc1cc(CO)[nH]c(=O)n1,"[109.658452768043, None, None, 100.582790101022, None, None, None, None, None, None, 107.145906732038, None, None, None, None, 103.666369327048, None]"
C1NC2CC1C2,"[None, None, None, None, None, None, None, 94.6170620379953, None, 90.3581584549935, 106.599346392991, None, None, 107.706272268996, None, None]"
Cn1cnc(CCN)n1,"[94.9358366100108, None, None, None, 109.511615661986, 73.3068563980083, 87.7985492440175, None, None, 94.2895023400018, None, None, 116.342678636003, 89.7783401390128, None, 91.5836835320205, None, 98.0426336690143, None]"
O=C1CC[C@H](CCCO)C1,"[None, None, None, None, None, 88.877237215005, 86.1306303219839, 94.8856358899949, None, None, 90.1812009169944, None, 97.7370367860011, None, None, 96.9915560939927, None, 96.9419828830109, None, 93.1606136489984, None, 104.42377268999, 90.7390564180128, None]"
COC(=O)c1cc(C)c[nH]1,"[None, 101.604374753011, None, 117.91835373502, None, None, 108.998313299998, None, None, None, 97.8154754110527, None, None, None, 90.578414114026, None, None, 117.97733958105, 99.9734788620261]"
CC[C@@H]1OC(=O)C[C@@H]1C,"[90.3374506580993, None, None, None, None, None, None, None, None, 100.569612412126, None, None, 98.2064135181358, None, None, 94.6057668760951, None, None, 100.398302455131, None, None]"
COC1=C[C@H](CO)CCC1,"[62.1196259459673, 100.557689741014, None, None, None, 95.9731089869959, None, None, None, None, 97.9761177150039, None, None, 113.920493896019, None, 92.3247716610042, None, 102.001587950006, 96.9802609320213, None, 96.6690164680223, None, 87.4546743120296, None]"
N[C@@H](C=O)[C@H](O)CO,"[None, None, None, None, None, None, 95.4058408510013, 100.234522606009, None, None, 89.5373766830148, None, 106.514005169028, 90.545783646037, None, 104.523546621024]"
CC(C)CN(C)N=O,"[86.3031952970476, None, 76.5692756890112, 69.1828672500048, 68.2070907550072, 44.6002021750047, None, None, None, None, 93.3532589120471, None, None, None, 89.1495761210308, None, 89.0190542490393, None, None]"
CC(C)CO[C@H](C)CO,"[88.8860223410185, None, 84.2361806509872, 87.3818832679637, None, None, None, 97.2657775269781, None, None, None, 96.0841780800008, None, None, None, 93.8483635130099, None, None, 101.153195782008, None, None, 93.786240122024, None, 103.92176549001]"
CCOC(=O)CCNC=O,"[90.3079577349954, 92.0800431510157, 100.460425845974, None, 93.9537850249934, 79.2914097309871, None, 100.899682146006, None, 101.484520534028, None, None, 96.1933646459748, None, 92.7263774210247, None, 93.7479620730137, None, 110.23450602998, 94.3553907849782]"
COC(=O)CCNC=O,"[90.9724897659941, 100.501841440012, None, 94.5128955439729, 79.313372546003, None, 100.877719331026, None, 98.3701933670077, None, None, 92.7659104880319, None, 93.7699248880295, None, 110.270901552031, 94.3911587980305]"
CC1=N[C@H](C)C=C1,"[102.972971881979, None, None, None, None, None, None, 91.5880760950094, None, None, None, 101.824002902991, None, None, 114.46893676199, 114.472701816016]"
N#CCCNCCCO,"[None, None, 76.1802201090304, 84.2242579799816, None, 84.8392167999985, 88.7667956309985, 96.920020067995, 92.2864936119939, None, 92.3316742600225, None, 93.4153823029973, 91.4744969660108, None, 99.4727266800063, None, 92.0750230789927, None, 104.026559492995]"
CCC(O)(C#N)CC,"[None, 76.2561486979814, 87.4239263710003, None, None, None, None, None, None, None, None, None, 105.554543907989, None, None, None, None, None]"
CCONC,"[87.8663202160069, 55.2728752469895, 55.1454909200079, 68.7787514540086, 101.236026970013, None, None, 94.1721581570128, None, 78.2604124440041, 94.5141505620054, None, None]"
CCNOC,"[85.3870321570065, 68.7781239449923, 54.721294835991, 53.8503123440141, 100.432187941009, None, None, 93.1587311219854, None, 78.4624703420111, 95.7428131840066, None, None]"
CC(C)CCC#CCO,"[87.9020882289701, None, 88.1267364510093, None, 124.396756651001, None, 119.369154542996, None, None, None, None, None, None, None, None, 98.4523970460141, None, 87.4590668749829, None, None, None, 103.860269607986]"
C#CCC#CCCC(=O)O,"[None, 110.492412229007, 110.750945936996, None, None, 75.0074057880309, None, None, 112.448357782026, None, 79.3384729060466, None, 88.4750039460218, None, 93.7303918210224, None, 114.521020009037]"
CC(=O)N1CCCC(=O)C1,"[86.8234002580183, None, 92.6347611069706, None, None, None, None, None, None, None, 98.2490841300281, None, None, 90.1548455390253, None, 97.171023668039, None, 88.0702606410092, None, 76.5215850050246, None]"
C=C1[C@H](C)C1(C)C,"[None, None, None, None, 84.1232290310227, None, None, 105.873318480005, None, None, 96.7568677280146, None, None, None, None, None, None, None, None]"
C=C[C@@H]1O[C@@H]1CC,"[None, None, None, None, None, 87.3235249310041, None, 110.105239176021, None, 106.505220043014, None, None, 95.3581501670147, None, 100.685701577011, None, None]"
C/C=C/[C@]1(C)O[C@@H]1C,"[99.7657733830155, None, None, None, None, None, None, None, 84.9553059650264, None, None, 104.374826988043, 106.772538877017, 98.0137682550158, None, None, None, 96.4619384980458, None, None]"
C=C[C@]1(C)O[C@@H]1C,"[None, None, None, None, None, None, None, 109.138247807001, None, 106.293122001015, 99.3917780190323, None, None, None, 97.4885432220221, None, None]"
C=C(C)[C@]1(C)CO1,"[None, 98.6419047639994, None, None, None, None, None, 110.302904511021, None, 87.1465673930228, None, None, 98.7931344330456, None, None, 102.992424661037, None]"
CCC(=O)/C=N/O,"[84.1903724940315, 87.1057793079831, None, 94.3635484019933, None, 63.8634734569875, 100.444738121013, None, None, 88.8778647240034, None, 105.413354383025, 80.520072353024]"
COCC1(C)COC1,"[84.7312852519856, None, 87.0718938219973, 92.7037870969747, None, None, None, None, 95.5595805560055, None, None, 94.7237385680113, None, 99.8831175660046, None, None, None, None, None, None]"
C[C@H](O)CNCCC#N,"[None, None, None, None, 83.6626374250441, 75.733433701017, None, None, 100.997573550009, None, None, None, 104.667246182018, 92.792265866001, None, 92.8129736629844, 91.823391969986, None, 92.1164386729952, None]"
C/C=C\CCC(=O)OCC,"[99.0560607039882, None, 98.555308522004, None, 93.7203516769764, None, 101.456282628992, 95.3468550049719, 90.1058998369705, 86.0132861389948, None, None, 105.782957184019, 106.077886414023, 83.7341734510062, None, 92.6071507110047, None, 96.1318687640231, None, 101.469460317994, None, None]"
C=CC(=C)COC,"[None, 113.176895731006, None, None, 74.7538921519933, 85.2916507889976, 108.766762479012, None, None, 110.709530343029, None, 82.9899477770304, None, None, None, None]"
CC(=O)[C@@H]1CC=C(C)C1,"[84.214217836007, None, None, None, None, None, 106.057806126003, None, None, 94.5555661560078, None, None, None, 83.3206450200158, None, 112.725716760004, 87.2030432029872, None, None, 84.5436600609956, None]"
C=C[C@]1(C)CCC(=C)O1,"[None, None, None, None, None, None, None, None, None, 109.89753369701, None, 107.208030123024, 102.526185474002, None, None, 100.006109330015, None, 87.8154919870104, None, 113.392758826996, None]"
C#C/C=C/C=O,"[None, 137.713752648979, None, 98.5709962470001, None, 132.359845861013, 99.8592722239934, None, None]"
C[C@H](O)[C@@H]1O[C@@H]1C,"[None, None, None, None, None, None, None, 101.419887107048, None, None, None, 105.439082252031, None, None, 98.6826928490391, None, None]"
CC(=O)NC(=O)NN,"[88.0853208569712, None, None, 105.381978932997, None, 82.097002470002, None, 96.5654774830341, None, None, 113.006213283009, 89.8392085120018, 81.2078222170354, None]"
CCC=C=CCCC,"[77.5318744950421, None, None, None, None, 75.905371167011, 89.655348375038, 100.423402815032, None, None, 84.9741312350145, None, None, None, 85.2458426320419, None, 97.0913300250262, None, 99.9433584300308, None, None]"
CC(C)(C)OOCC(=O)O,"[87.1672751900062, None, None, None, 37.2031260830253, 58.7047219680283, 87.8613001440374, None, 110.644896916014, 101.999705423011, None, None, None, None, None, None, None, None, 85.3769920130318, None, 113.961281981059]"
C=CC[C@@H]1C[C@H]1C(=O)OC,"[None, 96.7568677279789, None, None, None, None, None, 101.140018093006, 92.8882747429726, None, 109.537971040027, None, 106.397288495002, 82.1352805190123, None, None, 108.097837885024, None, None, 98.0984819700159, None, None]"
CCc1no[nH]c1=O,"[None, None, None, None, None, None, None, None, 101.310073032004, None, None, None, None, 84.9653461090367]"
c1ccc(NC2CC2)cc1,"[None, None, None, 97.9033266709736, 86.3533960169922, None, None, None, None, None, None, 112.105110359037, 110.437191437003, 111.548509876015, 88.428568280032, 98.0118857280206, None, None, None, None, None, None]"
Cc1cc(C(C)C)no1,"[112.001571374013, None, None, 105.541366219022, None, None, None, None, None, 90.0425214280592, None, None, 119.380449705038, 86.2341693070435, None, None, None, None, None, None]"
C=C1C=CCCCC1,"[None, None, None, None, None, None, None, None, 110.759731063009, None, 103.910470328002, 104.010871767999, 77.4264529829516, None, 96.4644485340038, None, 96.7336498950018, None, 84.8994576640247, None]"
C=C1CCC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 111.205262453026, None, 83.7159756900165, None, 93.0840575510134, None, 119.876181815]"
CCC(=O)C(C)(C)C(C)C,"[84.0184350280376, 82.6341501740012, None, 78.9920879379938, 75.7917920379767, None, 71.3484008089949, 84.9628360730074, None, 100.14165127403, None, None, 89.2681753220167, None, None, None, None, None, None, None, 93.6337554350166, None, None, None, None, None, None]"
CCC(C)(C)C(=O)C(C)C,"[88.0928509649879, 74.4188023459832, 76.5648831259867, None, 78.5490665840065, None, 78.8703511920158, 78.6130725020233, None, 100.181811850035, None, None, 95.641784235012, None, None, None, None, None, None, None, 89.6402881590046, None, None, None, None, None, None]"
CC(C)C1=NC(C)(C)CO1,"[80.4610865069945, None, None, None, None, None, None, None, None, None, None, None, None, 86.4688576730217, None, None, None, None, None, None, None, None, None, 94.8134723550344, None]"
CCC(C#N)(CC)CC,"[89.2932756820247, 78.1003976489979, None, None, None, None, None, None, 99.3980531090165, None, None, 96.4951964750332, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)N1CCNCC1,"[89.5731446959601, None, None, None, None, None, None, None, None, None, 100.176164269014, None, None, 97.1873389019978, None, None, 100.324883901995, None, None, 90.651832667019, None, 91.9407361530107, None, 94.3585283300059, None, None, None, None]"
CC(=O)N1CC(C)=CC1=O,"[92.1139286370372, None, 103.191345014034, None, None, 108.798137929004, None, None, None, None, 96.6370135090318, None, None, None, None, 88.1505817930205, None, None, 117.214916146048]"
CC[C@H](O)O[C@H](CC)OC,"[91.3985683770241, None, None, None, None, None, 91.3879007239797, None, 83.7919042789674, 99.4921794589928, None, None, 98.5559360310024, None, None, 103.191345013999, None, 98.0853042810135, None, 100.360024406013, None, None, 94.9025786330235, None, None]"
O=C1C=N[C@H](C(=O)O)C=N1,"[None, None, None, None, None, None, 112.071852381978, None, None, None, 103.766143258046, None, None, 101.244184586992]"
O=C1C=Cc2cccn21,"[None, None, None, None, None, None, None, None, None, None, 118.173122389019, 115.112760996005, 117.684292878005, 117.73072854403, 119.361624435015]"
O[C@@H]1CCN2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 103.372695115005, None, 97.8217505010012, None, 87.6561047010205, None, None, None, 98.6023716969922, None, 97.0329716879952, None, None]"
CCCC[C@H](/C=N/O)CC,"[89.1903642060348, 87.5224452840012, None, None, None, None, 62.292190921031, None, 89.9138820829916, 99.8555071700386, None, None, 96.9608081530347, None, 97.2839752880392, None, 97.1264705290445, None, None, 103.047645453041, 82.396324263031, 97.208674208051, None, 100.18369437703, None, None]"
COC(=O)C1=CCN(C)C1,"[95.5238125430245, 100.61165551502, None, 110.59218616004, None, None, None, 77.4659860500301, None, None, 97.8757162750433, None, None, 114.695467511025, 67.7603043470295, None, 90.3186253880398, None, None, 74.8680987900616, None]"
COC(=O)[C@@H]1CCN(C)C1,"[92.1327539070253, 100.419010252007, None, None, None, None, None, 78.1286355539979, None, None, 97.649813035043, None, None, None, 96.8478565330345, None, 89.5273365390401, None, 91.2046680960143, None, None, 87.8525150180239, None]"
O[C@@H]1C[C@@H]2C=CC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, 105.046261617988, None, 98.5502884500167, None, None, 112.464045506987, 112.110757939987, 84.8938100830033, None, None]"
CCO/C(=C/C#N)N(C)C,"[88.6739242989833, 56.1451127569632, 97.5977297879961, None, None, None, 97.7721772899124, 69.4263407419965, None, None, None, None, 94.7877444859923, None, 108.673263637998, 90.916013955994, None, None, None, None, None]"
C=C(C=C(C)C)OC(C)=O,"[None, 112.476595686991, None, 98.7209708979781, None, None, 74.4947309350055, 93.9606876240116, None, 110.374440537019, None, None, 82.9522972370184, None, None, None, None, None, 97.0568170300063, None, None]"
O=C1C=CC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 111.568590164036, 106.992167027033, 79.1602603500329, None, None, 107.933430527011, None, None]"
CCN(CC)C1=NCCO1,"[81.7317922320323, None, None, None, 106.600601411023, None, None, None, None, None, 100.734019770032, None, None, 90.7497240710215, None, None, None, None, None, None, 86.6715430800094, None, 94.2029060980421, None]"
O=C1NC(=O)[C@@H]2CC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 119.751307523994, None, 99.9389658670062, None, 100.306686141005, None, None, 109.407449167999]"
C1=C[C@@H]2CC=C[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, None, 107.059310490042, 108.033204458009, None, 85.3123585860167, None, None, None, None, None, None, 93.712821569031]"
Nc1cnc2occc2c1,"[105.641767659019, None, None, None, None, None, None, None, None, None, None, 91.2906368290113, None, 107.073115688007, 116.945087276016, 118.253443540995, 112.201746745007]"
Nc1cnc2c(c1)CCO2,"[105.124700243004, None, None, None, None, None, None, None, None, None, None, 87.8525150180239, None, 106.844074903015, 111.371552337999, 83.200163291999, None, 92.9108650670226, None]"
C=C(C)[C@H](O)C(=O)OC,"[None, 102.009745567021, None, None, None, None, 101.579274393003, None, 110.651172006034, None, 88.6463139030173, None, None, None, 109.410586713027, 98.7134407900328, None, None]"
Cc1ncc(CN)c(C)n1,"[101.706031210968, None, None, None, 97.1703961590049, 76.0302454580167, None, 99.3171044480068, None, None, 92.1678944110079, None, None, 104.86804906201, 79.09248937799, None, 99.5524203229834, None, 92.6968844979921, None, None]"
C=C[C@H](CO)OCC,"[None, None, None, 97.7332717320106, None, 87.7797239739937, 87.6874801509769, 109.21543141402, None, None, None, 93.7805925410026, None, 104.261247859008, 93.872208855021, None, 101.391021693014, None, None]"
C=CC[C@@H]1CCC[C@@H]1O,"[None, 98.0689890469834, None, None, None, None, None, None, None, 109.482122739025, None, 105.292872655008, 83.2880145520269, None, None, 95.6148013480088, None, 94.595099223015, None, 95.5344801960332, None, None, 102.686200269026]"
C=CC[C@@H]1CCCC(=O)O1,"[None, 100.907212253987, None, None, None, None, None, None, None, None, 109.623939773023, None, 106.042118401007, 86.220364109007, None, None, 97.0656021560198, None, 95.9411060280053, None, 90.5257033580164, None]"
CCCCNN=C(C)C,"[88.3526396910097, 88.070888149972, None, 73.3275641949917, 61.2229155850197, None, 93.6563457588883, None, 100.210677264034, None, None, 97.2664050360122, None, 98.1242098390223, None, 91.08544138603, None, 84.2004126380418, 84.283243826011, None, None, None, None, None]"
CC(=O)c1ccc(N)cn1,"[None, None, 96.7769480159639, None, None, None, 108.646908259993, None, None, None, 94.3873937440044, None, None, 113.359500850009, 111.353354577009, 94.3077001009916, None, 105.761621878001]"
NC(N)=NC[C@@H]1CCCO1,"[None, None, None, 86.2347968160063, None, None, None, None, None, None, 99.7067875370217, None, None, None, 88.8766097060066, None, None, 98.1662529420232, None, 98.6852028849971, None, 94.2236138949899, None]"
NCCOC[C@@H]1CCCO1,"[88.6776893530094, 80.3010717120062, 86.9840425620051, 87.102641762991, None, None, None, None, None, None, 101.887381312009, None, 90.7553716520072, None, 94.554311138011, None, 94.7086783520136, None, None, 97.011008873015, None, 96.5786551720008, None, 92.3912876150146, None]"
CC1=CC(=O)CCCN1,"[97.2657775269781, None, None, None, None, None, None, None, None, 90.9831574190029, None, None, 110.122181919014, 90.2521094339937, None, 97.2444422209963, None, 88.2641609220191, None, 91.8095867720208]"
C[C@@H]1CC(=O)C=CN1,"[None, None, None, None, None, None, None, None, 100.220717408008, None, None, None, None, None, 114.927018332011, 107.612145919002, 90.2364217089977]"
O=C1C=CNCCC1,"[None, None, None, None, None, None, None, None, 110.928530984047, 104.150178766039, 91.3866457060186, 87.6987753130197, None, 97.2902503780233, None, 90.4955829260211, None]"
C=COC(OCC)OCC,"[None, 104.893149421983, 72.8305770669981, 93.8904066160107, None, None, None, None, None, 113.973832161027, None, 107.358632283036, 96.4958239840316, None, None, None, None, None, None, None, None, None, None]"
N#Cc1cccc(=O)cc1,"[None, None, None, None, None, None, None, None, None, None, 109.256219499024, 106.346460266023, None, None, 107.445856033994]"
COc1cnc(NN)nc1,"[60.9932472910289, 101.424279670037, None, None, None, 90.9687247120393, 68.169440215031, None, None, None, 96.2931385770439, None, None, 106.129342152036, 77.5607399090406, 79.7338035760473, None, None]"
COC(=O)C=C=CC(C)C,"[93.7241167310025, None, None, None, None, None, 77.5557198370176, 82.4251896769938, None, 97.7916300690416, None, None, None, None, 88.5867005480251, None, None, None, None, None, None]"
C=C(C#N)N(C)C,"[None, None, None, 91.3621728549733, None, None, 111.878579610003, None, None, None, None, None, None, None]"
C#CC(C)(C)CC#N,"[None, 120.894001412998, 78.3909343160134, None, 69.5198395830102, None, None, 131.746769568028, None, None, None, None, None, None, None, None]"
O[C@@H]1C=CCO1,"[None, None, None, None, None, None, 103.673899434993, None, 115.152921572011, 114.533570189005, 79.2587792629982, None]"
CCOC(=O)[C@H](CC)CN,"[89.9101170290011, None, 100.095215607968, None, None, None, 89.2462125069652, None, 86.3057053330056, 101.458792664986, None, None, 95.8695700020076, None, None, 97.1101552950143, None, 99.6283489120057, None, None, 90.360668491005, None, 97.8204954830044, None]"
C1C2CN1C2,"[None, None, None, None, None, None, 104.071740140988, None, 98.080911717989, None, None, None, None]"
C=C(C)CCOC,"[None, 98.2873621790028, 97.0844274260079, 73.534642165004, 85.0136643020217, 84.3736051220326, 110.181167765043, None, 87.8343172570342, None, None, None, None, 93.0558196460133, None, 95.3060669199678, None, None]"
Cc1nnc(C(C)C)nn1,"[107.09821604798, None, None, None, None, 77.799820837972, None, None, None, None, 92.3668147640051, None, None, None, None, None, None, None, None, None]"
Cc1ccc(CCC=O)o1,"[109.953381998048, None, None, None, 108.025046840994, 65.2709761440009, 82.8719760849358, None, None, None, 85.5351242810606, None, None, 118.247168451046, 118.043228026062, 81.8027007490316, None, 87.3944334480391, None, 86.9727474000336]"
C[C@@H]1C(=O)CCCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, 98.7485812940511, None, None, None, 90.0098909600702, None, 95.4685917510212, None, 97.6767959220462, None, 97.0241865620174, None, None, 99.9031978539895, None, None]"
C=C=CC1(O)CCCCC1,"[None, None, None, 89.3974421760114, None, None, None, None, None, None, 90.5319784480362, None, 89.9396099520337, 104.607005318027, None, None, None, None, 97.5161536180237, None, None, None, None, None]"
C=C=CC(C)(C)O,"[None, None, None, None, None, None, 90.614182127007, None, None, None, None, None, None, None, None, 104.983510718004]"
O=C(O)C1=CCOC1=O,"[None, None, 109.275672277975, None, None, None, None, None, None, 111.697857017995, 115.636103502004, 76.1381770059939, None]"
N#CC1=CCOC1=O,"[None, None, None, None, None, None, None, None, 116.363386433022, 76.3383523770236, None]"
CN1CCNC(=O)C1,"[81.1507188980012, None, None, None, None, None, None, None, 92.4283106459925, None, None, 91.6778098819968, None, 91.4374739349972, None, 110.667487240028, 80.6976574000036, None]"
CC/C(C)=N\N(C)C=O,"[76.3979657319801, 84.5216972459797, 86.6715430800094, None, 67.5896218990324, 76.2009279059781, 79.3849085720007, None, 99.6841972130431, None, None, 84.7306577430229, None, 89.8523862010399, None, None, 92.8826271620226, None, None, 91.0772837690149]"
Cc1nc(N)nn1C,"[None, None, None, 114.18091013104, None, None, 78.3482637040141, None, None, None, None, 94.9847823120299, None, None, None, None]"
CCOC(=O)CC=O,"[90.7302712920349, 95.9078480509823, None, None, 84.3428571810032, 78.3539112850355, None, 101.627592586059, None, None, 96.4311905570164, None, 89.6810762440443, None, None]"
C=CCC[C@](C)(O)C=C,"[None, 98.1562127980129, 76.6772072370241, None, None, None, None, None, 109.517263243007, None, 105.654945348021, 82.5852044720178, None, 97.6579706520224, None, 101.252342204008, None, None, 105.757229315012, 107.475976466025, 109.275672278011, None]"
C=C=CC#CC,"[None, None, None, None, 123.372661963018, None, None, None, 87.2833643549985, None, None]"
CC1=C(C)C1C,"[None, None, None, None, 88.2767111020052, None, None, None, None, None, None, None, 96.5265719250074, 95.5984861140143, None, None]"
CC(C)=C1C(=O)C=CC1=O,"[99.232390732971, None, None, None, None, None, None, None, None, None, 84.9935840140011, None, None, None, None, None, 114.183420166998, None]"
CO[C@H](C=O)OCC=O,"[None, None, None, None, None, 75.8300700870227, 81.1984095820235, None, 97.2789552160162, None, None, None, 90.9273091180368, 80.6882447650274, None, 88.3375794750477]"
CC(C)=C1C(=O)C=C[C@@H]1O,"[98.7303835330257, None, None, None, None, None, None, None, None, None, 85.0387646620297, None, None, None, None, None, 114.672877187046, 112.25320248302, None, 105.237024354042]"
CC1(C)C=CC=COC1=O,"[67.9636172630156, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.116663155012, 107.194852434021, 109.925144093012, 109.09243965001]"
OC[C@H](O)Cn1ccnc1,"[98.1900982839987, None, None, None, 84.856159543027, None, None, None, None, None, 105.529443548017, 93.0376218850236, None, None, 105.33428824901, 96.128731219031, None, 118.521389884032, 115.26650070101, 115.717679672012]"
CC1(C)CO[C@@H]1CN,"[88.0834383300116, None, None, None, None, None, 86.0754095300163, None, None, None, None, None, None, None, 94.8743407279877, None, None, 87.2940320080072, None, 98.6111568230057, None]"
N[C@@H]1NCC(=O)N1,"[None, None, None, None, None, None, None, 100.511254074988, None, None, 90.3060752080002, 80.4090032599834, None, 106.403563584986]"
C=C(C)CCCCC(=C)C,"[None, 99.2185855349702, 97.5500391039738, 76.9909617370167, 88.1599944279967, None, None, None, None, 110.543867967019, None, 87.9654666379885, None, None, 86.217226564015, None, 96.5943428969969, None, None, None, None, None, None, None, None, None, None]"
CCNc1ccc(N)cn1,"[80.9210506039747, 73.3840400049918, 100.942980267004, None, None, None, None, None, None, None, None, None, None, 89.1188281799657, None, 87.6033939450109, 111.896777370992, 110.840052214985, 85.5533220420147, None, 105.29977525399]"
O=CNc1ccccn1,"[None, 93.2239920580524, None, None, None, None, None, None, None, 93.3287860610375, 106.403563585021, 113.960026963027, 110.692587600036, 113.252824320029, 106.644527041019]"
CC1[C@@H](C)CC(O)C[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.642781619005, None, None, 98.0250634170229, None, None, 103.444231141002, 97.9911779310015, None, None, 99.5775206829914, None, None]"
C=CCCCCN,"[None, 99.3202419929989, 74.3052232170203, 88.1562293740062, 80.9204230950119, 86.5447862620084, 109.53671602203, None, 105.832530395036, 83.859675251046, None, 96.2918835590471, None, 97.3316659720258, None, 90.4485197510329, None, 98.3231301920195, None]"
C=CCCN(C)C(C)=O,"[None, 99.7312603879956, 66.9646229349696, 90.7641567780207, 90.5100156330203, 92.0662379530149, 86.4418747860185, None, 109.49028035604, None, None, 84.4633389090201, None, 91.9514038060195, None, 90.3129778070184, None, None, 97.9133668150196, None, None]"
Nc1ccccc1NC=O,"[106.273669221993, None, None, None, None, None, None, 80.6769496029846, None, None, 85.3795020489898, None, 111.995296283993, 111.861009358011, 112.091305161001, 112.049262058, 91.0747737330212, 93.1907340809937]"
CC(C)Nc1ccncc1,"[81.6903766380298, None, 81.2799857520315, 104.198496958989, None, None, None, None, None, None, None, None, None, 91.4857921280179, None, None, None, 95.1887227370144, 112.678653585016, 105.444102324018, None, None]"
O=C1CCC2(CC1)COC2,"[None, None, None, None, None, None, None, None, None, None, None, 89.6396606500062, None, 97.2871128329956, None, None, None, None, None, 94.3328004609996, None, None, None]"
CC(C)N(C)C=O,"[None, None, 94.92203141201, 95.081418698, 95.9241632850124, None, None, None, None, 91.7876239570406, None, None, None, None, None, None, 92.6793142460365]"
CCCC(C)(C)OC(C)=O,"[88.4524136220431, 89.0441546090116, 85.9323374779138, 86.8597957799978, None, 92.9265527920187, 99.9163755429919, 92.8907847790376, None, 100.207539719042, None, None, 96.2969036310344, None, 98.6883404300248, None, None, None, None, None, None, None, 97.2356570950185, None, None]"
CC[C@H](C)[C@H](C)OC(C)=O,"[88.8169963509787, None, None, None, None, None, 101.418004579982, 94.0912094960031, None, 99.6929823390209, None, None, 96.5886953160111, None, None, 99.65093923602, None, None, None, 101.233516934019, None, None, 97.2808377430114, None, None]"
CC(C)NC(=O)N(C)C,"[83.9701168350169, None, None, 93.3149808629654, None, 89.8850166689931, 84.4081181169811, None, None, None, None, 93.6149301650285, None, None, None, 101.741171715022, 90.6399099960134, None, None, None, None, None]"
CC(C)N[C@@H]1CCCCO1,"[85.385777138974, None, 85.2063095649991, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.1405250730168, None, 99.1169290770128, None, 97.3919068360164, None, 98.8640429500092, None, 94.4551647160116, None]"
O=C1OOC(=O)C12CC2,"[None, None, None, None, None, None, None, None, None, None, 110.051900911013, None, None, None]"
C=C(C)C(O)=C(C)C,"[None, 89.3051983530302, 106.192720561019, None, None, 96.5585748839802, None, 110.206895634014, None, 87.647947084041, None, None, 75.9568269050237, 82.738944177022, None, None, None, None, None]"
O=C1CC(=O)OO1,"[None, None, None, None, None, None, None, 94.2700495610153, None]"
CCc1cc([C@H](C)O)co1,"[76.0409131110254, 110.096454050008, None, None, None, None, None, None, None, None, 101.050911815017, None, None, 84.3227768930182, None, 118.420988444035, None, 101.744936769048, None, None, 105.044379091029, 117.821089840016]"
Cc1cc(C(C)(C)O)co1,"[112.164096205066, None, None, 103.658839218996, 76.8309469420283, None, 86.9206641530224, None, None, None, 87.2388112160396, None, None, 117.806029624054, None, None, None, None, None, None, 105.162978292015, 117.375558450035]"
CC1=NOC(C)(C)C1=O,"[109.797132256979, None, None, None, 66.8297085000248, None, None, None, None, 88.8690795980256, None, None, None, None, None, None, None, None]"
CC1(C)NC(=O)C(=O)N1,"[74.8386058669934, None, None, None, None, None, None, None, None, 101.762507021004, None, None, None, None, None, 107.967943521995, None]"
Cn1cccc1C#N,"[85.5828149650116, None, None, None, None, None, None, None, 93.6563457589953, None, None, 118.140491920994, None, 118.586650820009]"
C[C@]1(O)CCCCO1,"[None, None, None, None, None, None, None, None, 102.000960441008, None, None, 104.820985887022, 99.826014247006, None, 98.1850782120113, None, 98.6538274350049, None, 95.1874677190176, None]"
C[C@H](O)[C@@H]1CCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 99.7827161260084, None, None, None, 103.49380435202, None, 96.7248647689884, None, 96.9946936390205, None, 96.8986847620132, None, 97.4985833659967, None, None, 98.4116089610101, None, None]"
NCCCN1CCNCC1,"[86.5090182490273, 80.0168101350105, 80.139801899021, 79.7821217689966, None, None, None, None, None, None, 99.1646197610351, None, 90.4089866840257, None, 96.7443175480462, None, 90.6060245100276, None, 91.2260034020318, None, 90.7949047190501, None, 93.918017012048, None, None, None, None]"
C=C[C@H](C)CC=C(C)C,"[None, None, None, None, 99.8147190850346, None, 97.7997876859853, None, 109.396781515026, None, 105.634237551038, None, 100.303548596013, None, None, 83.6933853660378, None, 106.268021641043, 87.2243785090404, None, None, None, None, None]"
CC#C[C@](C)(O)CC#N,"[127.49727862002, None, None, None, None, None, None, None, 91.1450547410221, None, None, 102.190468158993, None, None, None, 94.5279557600062, None]"
Cc1ccc(N)c(CO)c1,"[103.105376280966, None, None, None, 108.224594703025, None, 101.973977554005, 85.9693605090344, None, None, 88.1838397700435, None, None, 110.637994317031, None, None, None, 83.1738079140299, None, 104.752587406016, 110.50119735502]"
O=C/C=C/N1CCOCC1,"[None, 103.07149079498, None, 103.79626368997, None, None, None, None, None, None, 87.9673491650194, 111.884227191024, 106.278689294016, 91.0258280310021, None, 96.1607341780215, None, None, None, None, None]"
CC(C)OC(=O)C(C)(C)O,"[89.4150124280027, None, None, 102.673650088986, None, 88.6632566460102, 74.2788678389798, None, 89.8285408590287, None, None, None, 97.3592763680274, None, None, None, None, None, None, None, None, None, 108.269775351018]"
O=C1C[C@@H]2CC=CC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 95.2119405700271, None, None, 81.716732015999, None, 108.612395265009, 108.287345603009, 82.2174841980188, None, None]"
CCC(C)(C)C(=O)C(=O)O,"[None, 71.3157703409703, 73.5340146559699, None, None, None, 81.07039774599, None, 107.732000137985, 98.9882897320166, None, None, 98.6783002860145, None, None, None, None, None, None, None, None]"
CC(C)C(=O)C(N)=O,"[76.6803447820518, None, 87.2946595170056, None, 79.9095060960317, None, None, None, None, None, 84.5549552230384, None, None, None, 120.19307386002, None]"
CC(C)(C)CC(=O)C(=O)O,"[85.575912366029, None, None, 77.2331802110472, None, None, 81.5328718790351, None, 109.508478116994, 101.467577791035, None, None, None, None, None, None, None, None, 87.6711649170181, None, None]"
CC(=O)C(=O)NC(C)(C)C,"[None, None, None, None, None, 104.425655217021, 80.7334254129847, None, None, 93.3187459169916, None, None, 115.920992587998, 102.138384912018, None, None, None, None, None, None, None, None]"
CCCNC(=O)C(C)=O,"[None, 80.3864129359691, 106.613151590992, None, None, 81.6012703600051, 90.7635292689866, None, 100.238915168998, None, None, 97.7684122359932, None, 89.7300219459921, None, 115.240772832003, 93.2685451970113, None, None]"
C=CCCC(=O)CCCC,"[None, 99.394288055026, 69.5530975600332, 84.4652214360153, None, 84.5248347909718, 82.9805351420184, 87.6655173359967, 89.2769604480302, 109.68794569104, None, 105.769151986018, 84.7425804140284, None, 90.2426967990175, None, 89.8825066330351, None, 97.7056613360446, None, 97.0254415800142, None, 99.427546032049, None, None]"
C=CC(O)(C=C)CC,"[None, 80.7447205749918, 73.3181515600155, None, None, 59.0856199309941, 90.9473894059861, None, None, None, 106.692217725042, None, None, None, 97.9114842880244, None, 99.5072396750261, None, None]"
C=CC(O)(C=C)C(C)C,"[None, None, 77.3360916870014, None, None, 57.4798244000176, 88.4586887120273, None, None, None, None, 107.856246920028, None, None, None, 95.6882199010374, None, None, None, None, None, None]"
N#CC1CCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 89.4520354590162, None, None, None, None, None, None, None, None]"
Cc1[nH]cnc(=O)c1C,"[104.391769731, None, None, None, None, None, None, 106.980871865026, None, None, None, None, 92.6724116470183, 103.151184438029, None, None, None]"
CCOCC[C@H](O)OCC,"[88.3036939890976, 89.6233454160831, 87.668027372133, 90.0676217881028, None, None, None, 90.5941018390934, 87.7088154571014, 101.326388266106, None, None, 94.3077001011343, None, 94.4890502021044, None, 100.875209295104, None, None, 108.582274833121, 93.9337047371154, None, 101.230379389134, None, None]"
CCCN1CCN(N)CC1,"[88.8577844360184, 77.0179446239842, 79.0837042520121, None, None, None, 65.241483221004, None, None, None, 100.619813131999, None, None, 96.7775755250336, None, 91.9482662610274, None, 92.3429694220296, None, 89.224877201019, None, 76.9438985620285, None, None, None, None, None]"
CCN1CCN(N)CC1,"[78.4047395139785, 78.4969833369953, None, None, None, 64.7909317590001, None, None, None, 99.4143683430109, None, None, 90.7490965620231, None, 91.8409622220129, None, 89.4143849190043, None, 79.8448726690165, None, None, None, None, None]"
COC(=O)[C@H](C)CCC#N,"[94.4357119370251, 101.615669915018, None, None, None, None, 84.8655721780033, None, None, 98.4831449870078, None, None, None, 101.733014098007, None, None, 99.4269185230149, None, 92.3517545480074, None]"
CN1C[C@@H]2CC[C@H](C1)N2N,"[79.6955255270012, None, None, None, None, None, None, None, 62.6580286679991, None, None, 91.4657118399973, None, None, 92.122713763015, None, None, 94.7745667970256, None, 94.7676641980074, None, None, 92.1164386730308, None, 78.1531084050075, None]"
CC1(C)C[C@H](C=O)CCO1,"[83.7661764100324, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9993355480166, None, None, 88.1424241760054, 99.0886911720128, None, 92.9121200850194, None]"
C[C@]1(O)COC(=O)C1,"[None, None, None, None, None, None, None, None, 101.458165156023, None, None, 105.310442907035, 96.3063162660463, None, 96.0038569280252, None]"
CCC(C)(C)N=O,"[88.3921727580169, 54.7746331009633, 56.8780432689675, None, 39.7388899519723, None, 99.8316618279918, None, None, 94.5179156159959, None, None, None, None, None, None, None]"
CCC(=O)OC(C)(C)CC,"[86.752491741019, None, None, 100.489291260008, 94.3265253710154, 87.6680273719903, None, 85.7654200839786, 90.8915411050558, 100.462935882039, None, None, 91.9401086440123, None, None, None, None, None, None, None, 98.4310617400323, None, 99.4576664640086, None, None]"
NOCC1CCCCC1,"[55.8363783290292, 57.6850198429989, None, None, None, None, None, None, None, 82.1183377760194, None, 94.6515750330151, None, 96.1707743220318, None, None, None, None, 97.5249387440372, None, None, None, None, None]"
CCNC(C)(C)CC,"[80.9624661980485, 81.8754917930262, 80.6600068600274, 81.8554115050055, None, 78.6557431140225, 89.039762045987, 100.32111884804, None, None, 89.0610973520402, None, 94.6158070200341, None, None, None, None, None, None, 96.3527519320361, None, 98.8464726980179, None, None]"
C1=CC2=CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 111.972078451016, 113.240274140025, 112.837413362043, 80.1297617550463, None, 97.8073177940377, None, None, 81.1933895100362, None]"
N#CC[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, None, None, 92.0662379530149, None, None, 84.1520944450211, None, 108.360764156002, 108.237772391992, 83.6256143939949, None, 97.6422829269906, None]"
OC[C@H]1CC[C@@H](CO)C1,"[97.6265952019946, None, None, None, None, None, None, None, None, 103.774928384024, 92.4628236410124, None, None, 96.4048351790116, None, 96.5717525730182, None, None, 92.4615686230155, None, 103.749828024016, 93.9901805470085, None]"
NOCCCCCCON,"[56.6985756949926, 57.4653916929827, None, 88.6431763579895, 87.4371040600027, None, None, None, None, 82.2388195040006, None, 94.2430666740121, None, 98.0827942450199, None, 97.1911039559883, None, None, None, None, None, None, None, None, None]"
CCN(CC)C1CCCC1,"[79.6898779460155, 75.8928209869713, None, None, 73.2459880249837, None, None, None, None, None, 99.5392426340167, None, None, 93.5408841030014, None, None, None, None, None, None, 90.9542920050044, None, None, None, None, None, None, None, None]"
CCN(CC)C1=CCCC1,"[80.0067699909645, 68.3369851179646, None, None, 98.0620864480008, None, None, None, None, None, 100.235150115007, None, None, 88.4392359330051, None, None, None, None, None, None, 112.005963937002, 82.4339748030429, None, 95.0883212970182, None, None, None]"
C[C@@H]1CCNC[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.3993081270133, None, None, None, 98.2252387880169, None, 90.4328320260012, None, 94.4319468829989, 91.0979915659983, None, None, 98.8514927700053, None, None]"
NCCN1CC=CC1,"[86.1839685869919, 72.0599960149818, 76.5077798069882, None, None, None, None, None, 98.1568403070113, None, 88.5364998280092, None, 88.3871526859939, None, 75.287274802002, None, 113.722201052021, None, None, None]"
N#CCN1CC=CC1,"[None, None, 68.6463470550397, None, None, None, None, None, 76.7493707720203, None, 77.120228591047, None, 114.348455034045, None, None, None]"
CC(C)[C@@H]1CCNC1,"[88.1254814329768, None, None, None, None, None, None, None, None, None, None, 95.9247907940465, None, None, None, None, 95.9887967120276, None, 88.7391852350325, None, 90.4089866840257, 88.7391852350325, None]"
CC1(C)CNCC1(C)C,"[83.1298822839624, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.8559019090232, None, 90.2928975189978, None, None, None, None, None, None, None, None]"
CC[C@]1(C)CCNC1,"[89.6095402180109, None, None, None, None, None, None, None, 99.6490567090248, None, None, 97.5061134740134, None, 100.516274147082, None, None, 96.1105334580056, None, 88.4172731180249, None, 90.4127517380162, 89.4369752430186, None]"
CC1(C)CCN(CCO)C1,"[84.8800048850025, None, None, None, None, 80.7472306109855, 79.6723076939885, 97.2632674909845, None, None, None, None, None, None, None, None, 96.0841780800008, None, 89.6773111900182, None, 89.7180992750222, None, 92.0750230790284, None, 105.446612360012, 90.2119488580238, None]"
CC1=N[C@H](C(C)C)O[C@@H]1C,"[103.099728700016, None, None, None, 90.0155385410203, None, None, None, None, None, 91.7713087230105, None, None, None, 96.5127667270245, None, None, None, None, None, None, None, 100.813713413009, None, None]"
Nc1cc(N)c(N)nc1N,"[105.728991410012, None, None, None, None, 106.183307926007, None, None, None, None, 78.3601863750197, None, 111.732997522013, None, None, 80.1203491199988, None, None, None]"
CCC[C@@H]1CCC1=O,"[89.2750779209993, None, None, None, None, None, None, None, 99.7281228430035, None, None, 97.15031587102, None, 97.3329209900226, None, None, 99.8875101289935, None, 92.1089085650142, None]"
C=C(C)CCC#N,"[None, 99.0384904519969, 97.7244866060328, 70.5244814920062, None, None, 110.644269407016, None, 88.0545729160132, None, None, None, None, 91.4017059220162, None]"
O=C1C=C[C@@H]2CC(=O)N12,"[None, None, None, None, None, None, None, None, None, None, 116.472572999032, 113.343813125013, None, 97.9202694140378, None]"
C=C(C)C[C@H](C)C(=O)OC,"[None, 98.654454944039, 97.6805609760367, None, None, None, None, 100.716449518005, 93.1386508339826, 110.499942337023, None, 87.8280421670144, None, None, 87.2965420440365, None, None, 100.996318532012, None, None, 98.1712730140105, None, None]"
C=CCNC(C)C,"[None, 91.1281119979936, 69.275111072986, 83.2604041559896, 81.6684138229783, None, 109.513498189017, None, 106.878587897999, 75.6826054720027, None, 94.30832760999, 89.7501022340127, None, None, None, None, None, None]"
C=C(C)CNC(C)C,"[None, 99.8743324399911, 88.7504803970397, 71.1294001680128, 83.0206957180241, 81.6972792370124, None, 110.385735699026, None, 88.6758068260142, None, None, 77.2074523420408, None, 94.027203578022, 89.7890077920215, None, None, None, None, None, None]"
O=C1CCCCCN1O,"[None, None, None, None, None, None, None, 71.9501819400093, None, 93.8063204100447, None, 97.1892214290287, None, 97.2582474190328, None, 98.1455451450398, None, 91.3075795720398, None, 79.6032817040201]"
CO[C@]12CCCCCN1O2,"[86.0252088099647, None, None, None, None, None, None, None, None, None, None, 95.5457753580047, None, None, 97.2513448200146, None, 97.566354338004, None, 92.5833053689935, None, 92.772185578016, None, 94.1677655940238, None]"
CCc1cc[nH]c1C,"[None, 106.401053548992, None, None, None, None, 110.354987757997, None, 99.7381629870138, None, None, None, None, 117.224328781025, 117.716295836995, 90.4510297869909, 85.7842453540024, None, None]"
NOCc1cccnc1,"[56.1062071990257, 45.611119173985, None, None, None, None, None, None, None, 82.8989589720104, None, 82.9278243860089, None, 110.757221027016, 112.019141626004, 106.152559985013, 105.354368536995]"
C[C@@H]1CNC(C)(C)C1,"[None, None, None, None, 80.4604589980318, None, None, None, 100.188086940019, None, None, None, 88.7222424920039, None, 91.2209833300088, None, None, None, None, None, None, 96.3747147470163, None]"
CC1(C)CCCN1CC#N,"[80.7051875079846, None, None, None, None, None, 69.7940610159955, None, None, None, None, None, None, None, None, None, 96.3395742430337, None, 95.7139477700081, None, 89.5957350200101, None, 76.3615702100363, None]"
CC1(C)CCCN1,"[80.4272010210088, None, None, None, None, None, None, None, None, None, None, None, None, 96.0822955530055, None, 95.1366394900032, None, 88.3457370919558, None, 90.9480169150202]"
C=CCC/C(C)=N/CC=C,"[None, 98.8157247569886, 64.4872174029822, 86.012031120998, 87.9014607200074, None, 59.0799723500083, 85.4140150440097, None, 109.401174078015, None, 105.541366218987, 83.3557855239984, None, 86.3251581119921, None, 91.3270323509907, None, None, 73.2284177729924, None, 106.575501051015, 109.462042451004, None]"
CN[C@H](C)C(=O)OC,"[85.0921029270377, None, None, None, None, 100.060075104021, None, 92.4050928130154, None, None, 96.9539055540165, None, 101.310073032004, None, None, 98.3086974850202, None, None]"
C[C@@H]1CCCN1CCN,"[None, None, None, None, None, 77.8788869719864, None, 86.0183062110178, None, 99.8912751830196, None, None, None, 96.1149260209945, None, 95.7239879140184, None, 89.6710360999983, None, 89.1753039900015, None, 87.5902162560085, None, 98.1687629780168, None]"
CC1=CC(C)C=C(C)O1,"[None, None, None, 63.9896027659901, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N=c1ncccn1O,"[None, None, None, None, None, None, 57.6561544290005, None, 109.008980953042, 104.276308075042, 116.755579558031, 113.884725883038, 86.3841439580216]"
CCN1CNN(CC)CN1,"[82.4201696050064, 83.7856291889833, None, None, None, None, None, None, None, None, 99.5091222020571, None, None, 91.2793416670398, None, 94.7199735140208, None, 79.4533070530421, None, None, None, None, None, None, None, None]"
CC1=CCNOC1,"[102.809192033036, None, None, None, None, None, None, 88.6682767180332, None, None, 109.416234294013, 80.0870911430114, None, 86.7619043760309, 83.0708964380043, None]"
C1=C[C@H]2CC=CC[C@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 109.79085716703, 109.477730176036, None, 83.0665038750154, None, 107.937195581037, 107.927782946025, 83.0815640910131, None, None, None, 109.79085716703]"
C[C@@H]1C(=O)OC(=O)C1(C)C,"[None, None, None, None, None, None, None, 79.3001948570006, None, None, 100.617930605004, None, None, None, None, None, None, None, None, None]"
C=CC(=C)CC(=C)C,"[None, 111.708524671004, None, None, 86.9689823459718, None, 99.1526970899582, 108.691461399024, None, 100.033719726017, 110.832522107004, None, 83.9079934439954, None, 110.294746894006, None, 88.5728953500243, None, None]"
COC(=O)/C=C(\C)CCO,"[93.6080275660103, None, None, 105.909086493057, None, 100.034974744049, None, 72.5513355620254, 96.3031787210186, 97.5726294280238, None, None, 110.361262848017, 86.6878583140395, None, None, 86.2460919780134, None, 93.1436709060056, None, 104.050404835041]"
O=C1C=CC(=O)C(O)=C1O,"[None, None, None, None, None, None, 118.043228025955, None, None, None, 115.621670795005, None, 85.6656461530164, None]"
O=C1C=C(O)C(=O)C(O)=C1,"[None, None, None, 118.224578126996, None, None, None, None, None, None, 115.573980110982, 93.4348350820195, None, None]"
CC(C)C1=CCC=C1,"[None, None, 102.986777080016, None, None, None, None, None, None, None, None, 83.3946910820072, None, None, None, 114.312059512029, 80.4378686740175, None, 114.334649836008, 113.306790094035]"
CC[C@H](C)COC=O,"[89.2506050700254, None, None, None, 95.7679135440145, 102.427666561001, None, 99.6534492720494, None, None, 97.1810638120493, None, None, None, None, None, 96.7995383400495, None, 97.9918054400356]"
CC/C=C/[C@H](O)CC,"[75.8005771640259, 99.6038760609962, None, None, None, None, 90.9448793700281, 100.456033283021, None, None, 83.5409006790304, None, 106.359010446027, 108.577254761027, None, 104.328391322017, 98.2352789320273, None, 99.7325154060281, None, None]"
CN1C=CC(C)(C)CC1,"[71.1789733790303, None, None, None, 69.8524193530265, None, None, None, None, 89.7099416580428, None, None, 109.052906583038, 111.132471409031, None, None, None, None, None, None, 98.717205844059, None, 88.2309029450317, None]"
C#CCCCC(=O)N(C)C,"[None, None, 79.9465291270096, 88.4624537659821, 85.9097471540065, None, 92.969223404018, 91.5046173980061, None, 131.357713988011, 88.7140848750245, None, 99.3534999700219, None, 93.9694727500251, None, None, None, None, None, None, None]"
CCC1=NNC(=O)C1,"[74.4395101430023, 104.016519348984, None, None, None, None, None, None, 100.350611771001, None, None, 81.8221535280181, None, 99.9753613890213, 78.0847099240018, None]"
CC(C)CC1=NNC(=O)C1,"[88.0508078620227, None, 71.9024912559871, 105.122190207011, None, None, None, None, None, None, None, None, None, 95.1121666389937, None, None, None, 83.3382152720071, None, 99.8285242829997, 78.1895039270226, None]"
COC(=O)C#CCC(C)C,"[93.0093839800592, None, None, 122.89136256002, None, 127.789697813995, 76.4268311459428, 89.5241989940837, None, 98.075891646073, None, None, 87.5117776310638, None, 96.2460754020558, None, None, None, None, None, None]"
NC1C2CCC1CC2,"[93.0878226050039, None, None, None, None, None, None, None, None, 98.803802085983, None, 94.4739899859998, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CCCC(=O)CC1,"[86.2373068519999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.1434132720017, None, 95.0807911890015, None, 90.0042433790131, None, 88.8753546880097, None, 96.4939414570007, None]"
C[C@@H]1CCCCCC1(C)C,"[None, None, None, None, None, None, None, 81.8930620449818, None, None, 99.6873347580351, None, None, None, 94.4570472430426, None, 95.1956253360326, None, 95.5796608440261, None, 94.4476346080306, None, 94.8605355300226, None, None, None, None, None, None, None]"
COc1ncn(C)n1,"[69.7331926430065, 109.739401429017, None, None, None, 87.0580886239965, None, None, None, None, None, 116.655805627033, 94.0328511590434, None, None]"
Cc1ccccc1[C@H](C)N,"[None, None, None, None, None, None, None, None, None, None, 88.4354708790503, None, None, 110.564575764038, 111.166356895053, 111.03018744204, 109.145777915054, None, 99.909472944045, None, None, 97.9685876070585, None]"
CN(C)COOC(C)(C)C,"[83.0796815640535, None, 81.6194681211018, 62.8638516201215, None, 72.1227469151087, 86.8836411220802, None, None, 92.4785113661154, None, None, None, None, None, None, None, 102.013510621119, None, None, None, None, None, None, None, None]"
C[C@H](O)C(=O)N(C)C,"[None, None, None, None, 94.7946470850463, 92.4885515100188, None, 100.810575868017, None, None, None, 107.768395660036, 92.0649829350181, None, None, None, None, None]"
C=CC(=O)NCC(C)C,"[None, 99.2185855350059, None, None, None, 80.1190941020019, 88.545284953987, None, 109.369171119025, None, 108.506346244027, 107.217442758, 91.4939497449973, None, 95.6486868339945, None, None, None, None, None, None]"
CC(C)CCN=C(N)N,"[87.5004824689853, None, 86.7832396820127, 77.612195646982, 81.9212999500175, None, None, None, None, None, None, 95.4911820749998, None, None, None, 98.7749366720202, None, 86.0559567509941, None, 97.1139203490048, None, None, None]"
CCOC(=CC#N)OCC,"[92.8085811000668, 55.0381868810113, 104.290113273043, None, None, None, None, None, None, 101.798902543054, None, None, 98.2208462250637, None, 124.539201194033, None, None, None, None, None]"
CC(=O)/C=C1/CCCN1,"[None, None, 101.721091427001, None, None, None, None, None, None, 96.0760204630214, None, None, 108.196356798025, 81.1262460470273, None, 97.0982326240444, None, 81.0660051830368, None, 86.3333157290429]"
CN=c1n(C)nnn1C,"[81.5184391720002, None, None, None, None, None, None, None, None, 86.5761617119291, None, None, 92.7062971330397, None, None, None, None, None]"
COC[C@](C)(O)C(C)(C)C,"[84.1000111979743, 86.4098718269923, None, None, None, None, 83.7617838469722, None, None, 95.7045351349962, None, None, 95.0123927079959, None, None, None, None, 104.644655858004, 99.2945141239925, None, None, None, None, None, None, None, None]"
CCC1(C)CCC(=O)CC1,"[87.2250060180031, 83.4342241488717, 85.7961680249723, None, None, None, None, None, None, None, 99.0880636630144, None, None, 95.3311672800115, None, 98.7165783350249, None, None, None, None, None, None, None, None, None, None]"
CC(C)C(C=O)C(C)C,"[None, None, 74.0994002650049, 80.7403280120386, None, None, None, None, None, None, None, None, None, None, None, 84.5041269940241, 86.1632607900085, None, None, None, None, None, None, None]"
CCC1(CC)CN=NC1,"[89.1646363369928, 83.8182596569722, None, None, None, None, None, None, None, None, None, None, 97.0379917600182, None, None, None, None, None, None, 85.2640403930316, None, None, None]"
N#CCCC(=O)CC(N)=O,"[None, None, 76.103664010974, 85.7290245619634, None, None, 80.9323457659105, 103.827011630999, None, 92.0511777370173, None, 92.4609411140171, None, 92.4960816179997, None, 114.852972270019, None]"
CCCCCCNC,"[89.2054244220325, 87.5475456440092, 87.688107660011, 87.6422995030196, 80.4717541600033, 82.7910274239975, 82.3605562499786, 100.086430482026, None, None, 97.0593270659643, None, 97.3241358640091, None, 97.1885939200303, None, 97.3348035170179, None, 90.4792676920266, None, 92.863174383036, 91.3188747340113, None, None]"
C/C=C/CNC,"[101.54413388902, None, 92.5061217620101, 69.0987810440031, 83.766803919013, 86.9426269680027, None, None, 106.377208206999, 108.054539764009, 77.6121956469999, None, 93.8966817060127, 91.3678204360126, None, None]"
CCCCCNCCO,"[None, 86.5880843829704, 87.9667216559853, 81.504006465001, 83.0388934789781, 85.5294767000035, 81.2316675590109, 97.7269966419908, 100.183066868032, None, None, 97.0549345030111, None, 96.2975311399972, None, 97.4471276280196, None, 91.0132778510338, None, 93.095980222019, 91.3734680170162, None, 92.5017291989141, None, 104.688581488035]"
Cc1cc(CO)no1,"[112.939697329034, None, None, 104.596337665019, 86.3220205670001, None, None, None, 90.4491472600313, None, None, 120.155423320044, 81.6125655220123, None, 104.030324547021]"
COc1cc(CO)on1,"[74.3836618420006, 108.628710499004, None, None, 106.087299049, 82.5990096699829, None, None, None, 98.5691137200048, None, None, 121.285567029008, 80.343114815007, None, 103.623698715013]"
Cc1cc(CC#N)no1,"[113.517005609004, None, None, 99.5273199630111, None, None, None, None, None, 90.3054476990374, None, None, 120.900276503018, 84.7865060440245, None]"
Cc1noc(C)c1CC#N,"[110.727728104019, None, None, None, 112.894516681041, None, None, None, None, None, 93.0589571910054, None, None, 89.9458850420178, None, None, None, None]"
C[C@]12CCCCN1O2,"[None, None, None, None, None, None, None, None, None, 100.426540360024, None, None, 96.2630181450486, None, 95.8620398940266, None, 98.6958705380415, None, None, None]"
CC1(C)CC(=O)N[C@]1(C)O,"[84.0793034009909, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.452654680018, None, 110.933551056034, 100.503096458044, None, None, 104.522919112026]"
C/C=C/C=N/CCCC,"[102.84621506405, None, None, None, 77.3429942860196, 71.8127574690353, 88.786248409985, 89.1972668049817, 83.2478539760212, None, None, 106.765636278035, 110.572105872019, 96.7882431780424, 78.8810188450245, None, 98.7090482270439, None, 97.1283530560397, None, 100.074507811021, None, None]"
C=NC=N,"[None, 83.2541290660054, None, 97.8041802490099, None, None, 95.2985368120047]"
C=CC(=O)/C=C/C,"[None, 93.5948498770079, None, None, None, 101.679048324036, 108.212044523021, None, None, None, 104.923897363012, 83.4179089150199, None, None]"
C[C@@H]1OC=CCCO1,"[None, None, None, None, None, None, None, None, 103.011877440024, None, None, None, 105.028063856999, 106.929416127014, 81.0321196970153, None, 93.8226356440035, None]"
CC(C)[C@@H]1OC=CCCO1,"[90.0343638109728, None, None, None, None, None, None, None, None, None, None, None, None, 97.1032526959961, None, None, None, None, 105.097089847003, 106.950751432995, 80.9059903880127, None, 93.9826504389918, None]"
CC[C@@H]1OC=CCCO1,"[92.2751984499867, None, None, None, None, None, None, None, None, 100.653698618021, None, None, 99.516024801004, None, None, 105.083912158, 106.900550713015, 80.9003428069913, None, 93.9393523179941, None]"
C=CC[C@H](O)CCCCC,"[None, 101.669635688988, None, None, None, 89.1062779999618, 88.284241210004, 87.4772646360083, 89.2010318590079, 109.730616303039, None, 105.874573498037, 86.1632607900442, None, None, 105.63110000601, 98.8565128420283, None, 97.7069163540415, None, 97.2864853240329, None, 96.4299355390196, None, 100.088313009022, None, None]"
C/C=C/CCCC(C)=O,"[101.402944363984, None, 100.529451836014, 74.9220645639967, 84.1696646970124, 84.5009894489963, 85.1774441510006, None, 86.4801528350289, None, None, 106.41423123803, 106.353362865041, 84.74195290503, None, 97.4860331860284, None, 90.4792676920266, None, 94.9728596410244, None, None]"
CC/C=C/CCC(=O)O,"[75.6531125490058, 99.6007385160041, None, 99.8799800210481, 71.5423010900047, 95.2665338529963, None, 112.155311079017, 100.421520288036, None, None, 83.56537353004, None, 106.673392455018, 106.684060108027, 84.893810083039, None, 92.5682451530316, None, 113.439194493022]"
C=CC[C@H](C)CC(C)=O,"[None, 99.8504870979799, None, None, None, 84.0385153160225, 84.4344734950216, None, 109.397409024025, None, 104.83604610302, 84.8982026460279, None, None, 99.6565868170414, None, None, 90.7321538190302, None, 94.9734871500228, None, None]"
C1CCC(N2CCC2)CC1,"[None, None, None, 82.3191406560118, None, None, None, None, None, None, None, 97.6052598960128, None, None, None, None, None, 89.9929482170417, 93.0545646280165, None, 100.917252398033, None, None, None, None, None, None, None]"
CC1CNC1,"[91.2460836900167, None, None, None, None, 101.277442564016, None, None, 97.7037788090137, None, None, 92.7928933749994, None, None]"
CCOC(=O)C(=O)NN,"[90.5771590959935, 96.2837259419964, None, None, 87.7910191360009, None, 85.4303302780042, 86.8083400420563, 101.735524134036, None, None, 96.014524581034, None, 84.7645432290443, 83.4141438610294, None]"
CN1CCC/C1=N/O,"[67.9046314170218, None, None, None, None, None, 60.8476652030041, None, 90.6298698519317, None, None, None, None, None, None, 89.7858702470295, None, 83.9594491820438]"
CCN1C[C@@H]1C#N,"[87.3046996610159, 81.7976806770086, None, None, None, None, None, 100.978748280021, None, None, 93.9449998990156, None, 104.913229710039, None, None]"
C[C@]1(C2CC2)CNC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, 102.519910384018, None, None, 105.83692295799, None, None, None, None, 92.465333677006, None, 105.614784772015]"
CO/C=C(/C)C1CC1,"[53.7147704000353, 97.27519016199, None, 99.2995341960155, None, None, None, None, 95.41650850401, None, None, 105.280949984038, 85.0255869730273, None, None, 91.963326477025, None, None, None, None]"
CCOC1=C[C@@H]2C=C[C@@H]2C1,"[89.5957350200101, 62.0054193079703, 105.564584051999, None, None, None, None, None, None, None, None, 101.406081909012, None, None, 95.4660817149919, None, 118.495662014989, None, 109.488397829009, 109.445099708011, None, 86.8064575149897, None]"
CC#CC1CC1,"[123.801878119004, None, 132.731331188985, None, None, None, 89.2637827589921, None, None, 97.1954965189951, None, None, None, None]"
CCCn1ccnc1,"[90.454794841017, 83.5013676119876, 84.206687728026, None, None, None, None, None, 100.679426487027, None, None, 97.2274994780391, None, 93.0470345200355, None, 118.668226990017, 115.358117015028, 114.957766272969]"
C=C[C@H](C)CCCC(C)=O,"[None, None, None, None, 88.823898949997, 83.0853291449679, 83.963214235963, 85.0023691399789, None, 109.487142811012, None, 105.801154945009, None, 100.612283024018, None, None, 97.5512941220063, None, 96.111160967004, None, 90.0111459779957, None, 95.1247168189977, None, None]"
CC(C)(C)N1C[C@@H]1C#N,"[82.4145220240207, None, None, 79.1928908180218, None, None, None, None, None, 99.3258895740203, None, None, None, None, None, None, None, None, 102.44021674104, None, None]"
CC(C)N1C[C@@H]1C#N,"[86.5290985370123, None, 82.2287793599903, None, None, None, None, None, None, None, None, 92.7778331590018, None, None, None, 104.713054339009, None, None]"
COC(=O)/C=C(/C)OC,"[88.3934277760137, None, None, 109.833527779029, None, 98.8803581840037, None, None, 97.4188897230196, None, None, 108.807550564016, 90.1335102330435, None, None, 97.3097031570456, None, None]"
CC(=O)N1CCN=C1C,"[None, None, 83.3959461000041, None, None, None, None, 101.799530051981, None, 95.7095552070192, None, None, None, None, None, None, 93.3783592720194, None, None]"
O=C1CCN2NC=NC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 93.5873197690269, None, 91.3207572610422, None, 70.0412995620134, 113.476845033034]"
NC(N)(O)OO,"[None, None, None, 76.9514286700095, 45.4385541989926, None, None, None, None, 108.44861541603, None]"
O=C1CCN2C=NNC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 93.6939962990072, None, None, None, 124.166460848011, 93.2428173280049]"
CCOc1cnc(C)nc1,"[89.4212875179868, None, None, None, None, None, 102.743303588024, None, None, None, 101.69536355803, None, None, 94.9772522040133, None, 105.625452425024, 91.5196776140037, None, None, None]"
C=CC=C(C=C)C=C,"[None, 116.027669117978, None, None, None, None, None, 110.294746894006, None, None, 100.673151397007, None, 109.783954568012, None, None, None, None]"
COCc1cnccn1,"[84.3171293119968, 74.5687769969969, 95.6744147030009, None, None, None, None, None, None, 95.543265322011, None, None, 81.7198695610267, None, 107.054290418019, 107.09256846703, 106.734260828007]"
CCOCc1cnccn1,"[87.8782428869947, 85.8218958940143, 74.924574600026, 95.7528533280169, None, None, None, None, None, None, 101.318230649055, None, None, 93.8282832250249, None, 81.6269982290115, None, 106.98965699104, 107.069978143015, 106.694100252037]"
CC(=O)c1ccc(C)n1C,"[85.3864046480081, None, 108.700874034, None, None, None, 110.083903870004, None, None, None, 95.4849069850157, None, None, None, 117.77716421002, 87.0436559170329, None, None, 92.7521052900311, None, None]"
NOCC(N)=O,"[55.4730506180192, None, None, 104.607632827026, None, 83.2622866830205, None, None, None, None, None]"
O=C=N[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, 98.66198505202, None, 98.9437365930221, None, 93.831420770017, None]"
Cc1noc(N)c1C(N)=O,"[108.712796705005, None, None, None, 121.571083624001, None, 117.011603229955, None, None, None, 94.0259485599895, None, None, 90.9586845679933, None, 110.525670205994, None]"
C[C@@H]1CCC[C@@H]1NCCO,"[None, None, None, None, None, None, 85.5125339570106, 81.3967024260222, 98.0087481829928, None, 99.3704427130148, None, None, None, 95.1090290940373, None, 95.5187924710371, None, 95.8174867550321, None, None, 93.1348857800277, 89.5800472950141, None, 92.7106896960286, None, 105.334915758009]"
CC[C@H](C)NCCO,"[89.2204846379944, None, None, None, 85.4497830570264, 80.5665080190138, 98.2013934460058, 99.3120843760195, None, None, 96.896802235018, None, None, 100.054427523036, None, None, 93.1624961760294, 90.6110445820149, None, 92.5192994510481, None, 105.104619955019]"
CC1(NCCO)CCCC1,"[81.1745642400124, 80.0218302069978, 85.5671272400155, 80.9015978249525, 98.580408882012, None, None, None, None, None, 100.527569309018, None, None, 94.5474085390284, 89.7984204270334, None, 92.7351625470025, None, 104.885619314002, None, None, None, None, None, None, None, None]"
OCCNC1CC1,"[97.8035527400115, 81.8058382940237, 82.3310633269817, 93.139905852015, None, None, None, 104.946487687026, 92.809836118028, None, 92.0028595440322, None, 90.9906875270195, 98.84961024301, None, None, None, None]"
CCCC[C@]1(C)CCCO1,"[89.3484964739923, 86.0496816609743, 88.1047736359934, None, None, None, None, None, None, None, 100.112785859995, None, None, 97.1547084340089, None, 95.9160056679974, None, 96.2918835590114, None, 100.44222808502, None, None, 96.0822955530055, None, 96.1732843579898, None, None, None]"
CC1(C)CCCCO1,"[84.1985301110109, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.469339789007, None, 96.7267472960193, None, 98.3777234750243, None, 93.2421898190065, None]"
CC/C(N)=N\CCCNC,"[83.223381124976, None, 96.8145985560115, None, 78.5998948130209, None, 81.8227810369809, 82.1547332979632, 81.9143973509993, 99.5863058090049, None, None, 90.2401867630238, None, 97.9234069589942, None, 83.9456439840073, None, 99.0033499480142, None, 88.9694810380218, None, 92.3919151240131, 91.2015305510222, None, None]"
C#C[C@](C)(C=C)OC(C)=O,"[None, None, None, None, None, None, 100.406460072003, 93.8119679910304, None, 131.594912390019, 102.772169002023, None, None, 108.301778310009, 110.046253330027, None, 97.3454711700266, None, None]"
CN(O)CC(=O)O,"[70.154878691012, 60.4360192990089, 60.8062496090016, 87.2199859460158, None, 109.231746647944, 96.9589256260395, None, None, 70.1053054800301, 81.3157537650126, None, None]"
O=C(O)[C@@H]1CCCCN1O,"[None, 111.641381208066, None, None, None, None, None, None, 60.6004266570219, None, None, None, 97.3209983190527, None, 97.1867113930351, None, 98.3758409480291, None, 96.3245140270004, None, 69.9672535000576]"
C#C[C@H]1C[C@H]1C#C,"[None, None, None, None, None, None, None, None, None, 110.202503071025, None, None, None]"
C1=CC2=CCC=C12,"[None, None, None, None, None, None, None, None, None, None, 113.341930598018, 77.282125912995, None, None]"
CC1(C)OC=CC1=O,"[75.139810186982, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.461286125022, 118.78431615501]"
CC1(C)O[C@H](O)CC1=O,"[72.3047245250059, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.683432599028, 94.039753758026, None]"
C=C(C#N)C[C@H](C)C#N,"[None, None, None, 97.1917314650224, None, None, None, None, 112.017886608008, None, 87.6579872280157, None, None, 102.24255140604, None, None]"
CC1(C)CC[C@@H]1O,"[88.0928509650235, None, None, None, None, None, None, None, None, None, None, None, None, 99.7789510720179, None, 99.9439859390292, None, None, 100.739039842019]"
CC[C@@H]1CC[C@@H]1O,"[87.7514860690293, None, None, None, None, None, None, 100.308568668, None, None, 96.0189171440229, None, None, 99.0083700200015, None, 99.4727266800063, None, None, 100.530079345012]"
CCCN1C[C@@H]1C#N,"[90.0224411400029, 85.5181815379607, 81.9846783590002, None, None, None, None, None, 100.299783541987, None, None, 97.6767959220105, None, 94.1891009000057, None, 104.950880250015, None, None]"
CN1C[C@@H]1C#N,"[81.21786236101, None, None, None, None, None, 95.8946703620155, None, None, 104.932054980027, None, None]"
CCCCCN1C[C@@H]1C#N,"[88.9098676829939, 87.6366519219626, 88.5026143419877, 85.606660306987, 81.8547839959714, None, None, None, None, None, 100.232012570015, None, None, 96.7411800030185, None, 97.2990355040012, None, 97.8092003209972, None, 94.0083783079982, None, 104.812200761009, None, None]"
NCCC[C@@H]1CCCNC1,"[None, 80.7585257729927, 87.8719677970105, None, None, None, None, None, None, None, 97.9277995220188, None, 90.4918178720306, None, 96.5522997940317, None, 96.0898256610222, None, None, 97.353628787006, None, 98.7642690190115, None, 90.4045941210011, None, 95.5395002680205, 91.7857414300097, None]"
COC(=O)[C@@H]1CNC(=O)C1,"[93.7931427210423, 101.676538288042, None, None, None, None, None, None, None, None, 98.4825174780451, None, None, None, 92.670529120023, None, 108.009359116034, 95.8563923130408, None]"
CC[C@H](C)C(=O)NO,"[90.1491979580396, None, None, None, None, 80.5219548800192, 73.9412679970117, None, None, None, 98.2195912070312, None, None, 101.054049360009, None, None, 84.863689651008, 75.8482678480125]"
C=C(O)C(=O)O,"[None, 114.168359951, None, None, None, 114.290724206012, None, 88.0570829520068, 111.335784325018]"
CC(C)[C@H](O)C#CCO,"[89.5292190660354, None, None, None, None, None, None, 82.0831972720011, None, None, None, 97.1754162310279, None, None, None, None, 104.764510077022, 81.5209492080296, None, 104.04475725402]"
CN1C=NN(C)C=N1,"[60.1674454469736, None, None, None, None, None, None, None, 93.0432694660093, None, None, 104.801533108, None, None, None, None]"
CN(C)c1ncn(C)n1,"[77.5011265539771, None, 106.196485615009, None, None, None, 75.7779868399759, None, None, None, None, None, None, None, None, 116.217176835999, 93.025699214018, None, None]"
O=Cc1cn[nH]c1C(=O)O,"[None, 106.284336875037, None, None, None, None, 113.631839755963, None, None, None, 91.5679958070244, 117.631582122067, 115.400160118065, 114.563063112038]"
O=Cc1cn[nH]c1,"[None, 106.850977501998, None, None, None, None, None, 89.6559758840364, 115.516249283021, 113.338165544027, 118.702739984966]"
COC(=O)c1coc(C)c1,"[94.0968570769532, None, None, 114.518509972972, None, None, None, 113.067081655998, None, None, None, None, None, 118.279798918999, 87.8336897480358, None, None, 119.340289128997]"
O=C1CC/C=C\CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.31484375802, None, 88.1060286539903, None, None, None, None, None, None, None]"
O=C1CCCCC(=O)N1O,"[None, None, None, None, None, None, None, None, 76.1827301449884, None, 91.8943004870566, None, 95.4472564450037, None, None, None, None, None, 86.0151686660614]"
O=CCC1=CCCC1=O,"[None, 71.9426518319927, 100.404577544972, None, None, None, None, None, None, 88.2647884310175, 82.8374630899873, None, 111.726094922995, 82.2130916349942, None, 91.2787141580057, None]"
CCC1(C=O)CC1,"[None, 93.4279324829656, 94.265029489028, None, None, None, None, 100.652443600024, None, None, 97.6661282690018, None, 89.0667449330259, None, None, None, None]"
CCOC(=O)OCC(C)C,"[90.6781880449881, 94.2374190929907, 103.445486158999, None, 103.103493754007, 94.8693206559647, 87.5946088189974, 89.0353694829981, None, 101.541623853026, None, None, 96.4387206650331, None, 97.0850549350064, None, 95.8971803980092, None, None, None, None, None, None]"
CCCOC(=O)OCC,"[90.5181732499997, 88.7561279779541, 94.3616658749267, 104.246815151974, None, 103.453643776014, 94.2292614759756, 90.6399099959777, 100.090823045015, None, None, 98.0438886870111, None, 96.6282283830183, None, 96.4613109890117, None, 101.548526452009, None, None]"
CC[C@H](C)OC(=O)OC,"[91.1224644170078, None, None, None, 104.901307039033, None, 103.064588195998, 92.7546153260247, 100.376339640008, None, None, 98.2898722150321, None, None, 101.852868317025, None, None, 98.5452683780293, None, None]"
CCOC(=O)OC(C)C,"[90.5765315869951, 93.9908080559712, 103.132359167969, None, 104.721211955953, 95.078908661935, 89.3905395769931, None, 101.571744285022, None, None, 96.4142478139878, None, 97.2149492980351, None, None, None, None, None, None]"
C[C@H](N)CNCCO,"[None, None, None, 84.3886653379946, 85.2721980100111, 81.1168334120154, 97.3241358640091, 101.000711095036, None, None, None, 99.2292531880146, None, 91.0540659360378, None, 93.1449259240024, 92.3718348360281, None, 92.5858154050229, None, 105.113405081033]"
c1nc2nc[nH]c2[nH]1,"[None, None, None, None, None, None, None, None, None, 115.091425690024, None, 84.3880378289961, None]"
CCC#CCC#CCO,"[79.1050395579583, 124.220426621982, None, None, 110.562693236972, None, 119.744404924976, None, 101.825257920988, None, None, 87.5456631170139, None, None, None, None, None, None]"
CC[C@@H]1CCC=N1,"[90.5313509390021, None, None, None, None, None, None, 100.151063909006, None, None, 98.2114335900161, None, None, 96.3985600890275, None, 86.6364025760267, None, 104.813455779005]"
C=CC(C)(C)CC=C(C)C,"[None, 96.4769987140434, 73.2710883849916, None, 56.8397652200285, 100.112158350997, None, 97.7000137550232, None, 108.905441968018, None, 105.629844988049, None, None, None, None, None, None, 84.4407485850414, None, 106.019528077028, 87.1421748300339, None, None, None, None, None]"
CN(C)C1=NCCCN1,"[78.2453522280243, None, 93.5804171700443, None, None, None, None, None, None, 89.4219150270209, None, None, None, None, None, 85.0582174410163, None, 99.0002124030221, None, 89.8398360210359, None, 94.4099840680187]"
CO[C@@H]1CCCC1=O,"[82.2068165449744, None, None, None, None, None, None, None, 95.7346555670272, None, None, None, None, None, 97.4213997590133, None, 89.5982450560038, None]"
CCC[C@H](C)[C@H](C)N,"[88.4561786760336, 86.3483759450049, None, None, None, None, None, 99.4181333970371, None, None, 96.4098552510346, None, 96.362164567048, None, None, 98.8903983280497, None, None, None, 100.055055032034, None, None, 98.7768191990154, None]"
CC[C@H](C)[C@H](C)N,"[88.1650145000197, None, None, None, None, None, 99.442606248011, None, None, 96.2040322990192, None, None, 99.0309603440159, None, None, None, 100.119060950015, None, None, 98.8019195590234, None]"
CN(CCC(=O)O)C(=N)N,"[88.0865758750394, None, 79.7752191700141, 98.372703403037, None, 113.571598892044, 97.1019976780349, None, 105.35060348304, 90.504995560926, None, None, 91.8830053250138, None, 93.7467070550168, None, 114.272526444987, 100.33304151901, 104.605122791032, None]"
C/N=C(\N)N(C)CC(=O)O,"[88.1129312530442, None, 110.589048615012, None, 82.259527300984, None, 88.7203599649374, None, 114.073606091989, 88.9669710020281, None, None, 100.237660151037, None, 90.8984437040027, None, None, 84.9415007670256, None, None]"
C[C@H](C(=O)O)N(C)C(=N)N,"[None, None, None, 115.739014977994, None, 88.6714142629896, 98.4668297530134, None, 108.923639729008, 100.508116529996, None, None, None, None, 91.9978394720092, None, None, 103.765515749012, 105.377586370008, None]"
C/N=C(\N)NCC(=O)O,"[89.5580844800338, None, 101.862280952037, None, None, None, None, None, 89.3830094690122, None, None, 99.9038253630236, None, 98.3934112000204, None, None, None]"
NC1=NCCN1CC(=O)O,"[112.527423916005, None, None, None, None, 68.3476527710091, 82.9692399800113, None, 109.563698908997, None, 91.9928194000219, None, 87.7056779120023, None, 91.2485937260104, None, 76.4073783670276, None, None]"
O=C1CCCC=CO1,"[None, None, None, None, None, None, None, None, 93.3827518350083, None, 96.1023758410262, None, 82.1541057890005, None, 107.883857316029, 107.742667791029]"
C[C@@H]1CCC(=O)C(C)(C)C1,"[None, None, None, None, None, None, 75.4316018719943, None, None, None, 100.651188581992, None, None, None, 97.3103306660083, None, 89.3026883170009, None, None, None, None, None, None, None, 97.5136435819944, None]"
C=C1C(C)=C(C)[C@@H]1C,"[None, None, 105.74405162601, None, 106.21217333997, None, None, None, 109.350973357999, None, 88.0439052630044, None, None, 81.4575707990112, None, None, None, 99.2192130440043, None, None]"
O=C1CCC2=C(CCN2)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 83.9776469429979, None, 81.0063918280089, None, None, None, 79.2368164480179, 72.3348449570012, None]"
CC(=O)OCCCCO,"[96.9011947979712, None, 100.702644320004, 96.854131622983, 89.6377781229753, 91.4362189170004, 88.0188049029965, 97.5330963609809, 98.8615329140156, None, None, 96.6018730050135, None, 97.9805102779928, None, 95.5570705200118, None, 91.3684479449932, None, 105.475477773903]"
CO[C@]1(C)OC(=O)C=C1C,"[85.3581667429723, None, None, None, None, None, None, None, 111.054032784015, None, 96.1030033500246, None, None, 101.199631448034, None, None, 117.460272165035, 88.2440806340341, None, None]"
O=C1C=C[C@H](O)OC1,"[None, None, None, None, None, None, None, None, 111.679659257005, 110.528180242023, None, 106.311947271003, 83.2302837240299, None]"
N#CCC[C@@H]1C=CCC1,"[None, None, 83.7398210320276, None, None, None, None, None, None, 91.4475140790432, None, 99.1244591850295, None, None, 111.694719473039, 111.894267335034, 83.6626374250441, None, 95.6524518880207, None]"
CCC/C=C(/C=N\O)CC,"[89.7952828820057, 67.3229305739923, 99.9333182860205, None, 107.669249237965, None, 59.4458100970121, 95.5777783169952, 77.1911371080107, 100.23013004302, None, None, 97.1365106730191, None, 77.0587327090239, None, 106.267394132044, 98.801292050025, 78.6268777000241, 86.6615029360347, None, 100.262760511045, None, None]"
OC1=Cc2ccccc21,"[117.804147096988, None, None, None, None, None, None, None, None, None, 57.6668220820092, 115.264618174014, 111.301271329998, 110.563320746006, 111.370924829, 111.113018630009]"
CC(C)(C)OC(=O)C(=O)O,"[86.418029444043, None, None, 95.5282051060134, None, None, 85.0337445900424, None, 107.82863652399, 102.301537252034, None, None, None, None, None, None, None, None, 111.746802720014]"
COC(=N)c1ccncc1,"[79.7689440799942, None, None, 110.658074605016, None, None, None, None, None, None, 98.0187883270745, None, None, 96.7311398590439, 110.325494835, 106.201505687032, None, None]"
CC(C)(C)OC(=O)C(N)=O,"[88.2597683589588, None, None, None, 102.064966358989, None, 84.1790773319887, 104.493426188993, None, 102.312832414005, None, None, None, None, None, None, None, None, 118.356982526019, None]"
COC[C@@H]1CCCC1=O,"[84.345994726031, 85.9593203650241, None, None, None, None, None, None, None, 95.4842794760173, None, None, 93.7247442400366, None, None, 96.9739858420371, None, 96.9877910400379, None, 89.7720650490286, None]"
C=C[C@H](C)OC(=O)O,"[None, None, None, None, 104.127588442025, None, 112.511736191009, 108.577254761027, None, 107.999318972023, None, 100.418382743044, None, None, 110.943591200045]"
CCOC(=O)OCCO,"[91.1801952450048, 95.3167345729766, 104.38110207792, None, 103.650054092982, 95.7541083459424, 88.0803007849839, 97.4038295069863, 101.690343486007, None, None, 96.7894981960035, None, 98.0589489029731, None, 94.6860880279993, None, 105.526933512023]"
COCCOC(=O)OC,"[84.8323142010159, 85.2194872540015, 85.3914247200311, 93.8508735490035, 102.791621781045, None, 103.738532862008, 93.5277064139634, 95.7446957110375, None, None, 94.7331512030589, None, 99.3403222810552, None, 98.6939880110462, None, None]"
C[C@@H]1CCNCC(C)(C)C1,"[None, None, None, None, None, None, 84.2826163170126, None, None, None, None, None, None, None, 95.2100580430319, None, 88.7862484100207, None, 93.7975352840312, 91.2793416670398, None, None, None, None, None, None, None, 95.3863880720147, None]"
CCC/C=C/OC(C)=O,"[None, 73.2114750299638, 102.861275280012, None, 105.570231633021, 75.3462606479958, 95.9517736809784, None, 100.058192577026, None, None, 97.4301848850267, None, 83.4241840050041, None, 109.135110262009, 111.058425347004, 96.9495129910276, None, None]"
COCn1ccc(=O)cc1,"[None, 82.2444670849863, 78.7141014509822, None, None, None, None, None, None, None, 97.0982326240444, None, None, None, None, 110.366910428967, 114.524157553993, None, None]"
CN1C=CC(=O)CC1,"[76.5008772079343, None, None, None, None, None, None, None, 90.3562759280161, None, None, 107.863777028044, 114.56996571102, 92.3931701420099, None, 87.8336897480358, None]"
CCCO[C@@H]1C=CCCC1,"[90.1335102329721, 85.0061341939694, 85.4780209619908, None, None, None, None, None, None, None, 99.9759888980198, None, None, 98.2672818910178, None, 93.1819489550159, None, None, 107.54437494703, 107.828636524026, 83.3890435010215, None, 96.8541316230187, None, 98.2967748140147, None]"
C=C=CCC(C)=O,"[None, None, None, 70.8790240770028, None, None, None, None, None, 79.399341279, None, 94.7444463649947, None, None]"
C#C[C@@]1(O)CCC[C@H]1OC,"[None, None, None, None, None, None, None, None, 84.4169032429946, None, 131.251037457995, 101.458792665021, 96.5071191460031, None, 95.3525025859933, None, 96.3075712840075, None, None, 95.5702482090142, None, None]"
NCCCCCNCCN,"[None, 81.0377672780367, 87.736425852996, 87.6498296110006, 82.2017964730227, 82.4415049110239, 85.5872075280005, 75.076431778035, 87.8242771130239, 99.8668023320458, None, 90.0971147110284, None, 97.5061134740134, None, 93.5967324040388, None, 97.4402250290371, None, 92.1785620640167, None, 93.7868676310224, 90.0563266260243, None, 90.4692275480163, None, 98.3940387090188, None]"
CCOC(=O)C1=CCNC1,"[89.7996754449946, 94.8392002240051, 100.371947076983, None, 109.506595590034, None, None, None, None, None, 101.531583709052, None, None, 95.776071160994, None, 114.072978583027, 67.7590493290327, None, 90.6060245100276, 74.8662162630307, None]"
Nc1nccc(=O)n1N,"[115.546369715016, None, None, None, None, None, None, 74.8009553270171, None, 103.319356850032, None, 106.390385896019, None, 86.1343953760101, None]"
Cc1cc(=O)n(N)c(N)n1,"[101.18708126803, None, None, None, None, None, None, 114.869915013048, None, None, 91.9206558650258, None, None, None, 85.7710676650356, None, 103.580400594051, None]"
C1=C[C@@H]2CCC[C@H](C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 103.969456174032, 103.740415389039, None, 95.8394495700479, None, 95.0801636800388, None, 95.4321962290418, None, None, 82.3982067900262, None, 93.6626208490151, None, 93.255995017043, None]"
CNNC(=O)C(=O)NNC,"[80.7108350889704, 86.33394323797, 88.2597683589588, None, 89.4821558910115, None, None, None, None, 95.8670599660139, None, None, 91.3402100400288, 83.6645199519324, None, None, None, None, None]"
N#CCCCN1CCCC1,"[None, None, 84.2368081600569, None, 79.6798378020052, None, None, None, None, None, 92.0831806960435, None, 98.8903983280497, None, 90.4604424220385, None, 89.4451328600337, None, 95.7321455310335, None, None, None, None, None]"
COCCC(=O)NCCO,"[85.7516148860134, 87.8518875089899, 84.9565609830232, 92.54628233798, None, 101.104250079989, None, 82.3574187050222, 98.7429337129583, 96.2918835590114, None, None, 94.0096333259951, None, 95.2853591229844, None, 109.943969363, 92.3774824169068, None, 91.1450547410221, None, 103.67954701605]"
N#CCCc1ccccn1,"[None, None, 74.1878790339955, 100.304176105047, None, None, None, None, None, None, 92.4766288390132, None, 88.7918959910421, None, 112.320973455027, 110.676272366042, 112.637865500012, 106.181425399012]"
CCC/C=N/n1cnnc1,"[90.0651117520022, 74.6290178609875, 95.3443449690139, None, 62.3310964790041, None, None, None, None, None, 100.025562109037, None, None, 97.2563648920376, None, 83.344490362027, None, 99.4432337570094, 115.679401623037, None]"
CC1(C)N[C@@H]1C(=O)O,"[94.1721581569771, None, None, None, None, None, 111.160081804926, None, None, None, None, None, None, None, 97.8104553389941, None, 111.343941941997]"
CC(C)NC(=O)NN,"[None, None, None, 98.4423569019681, None, 79.7049381620131, 75.1837358170138, None, None, None, None, None, None, None, 102.152817619017, 87.1980231309999, 80.1253691920218, None]"
CCCNC(=O)NN,"[None, None, None, 98.7567389109948, None, 79.7639240080069, 75.2038161049987, 99.5586954130032, None, None, 98.1574678160097, None, 91.5152850510148, None, 101.722346445034, 87.2821093370016, 80.122231646994, None]"
COCN1C=CC(=O)CC1,"[90.3889063960051, 80.5263474430081, 77.6762015649274, None, None, None, None, None, None, None, 96.2441928750248, None, None, 92.2871211210279, None, 109.414979276052, 114.805909095067, 91.6313742160427, None, 88.4066054650518, None]"
CO/C=C(\C)C(=O)OC,"[62.642340943003, 102.519910384018, None, 106.687825162017, None, None, 101.26551989301, 92.9158851389743, None, None, None, 110.698235181022, 87.3492528000461, None, None, 97.6918561380438, None, None]"
COC(=O)/C=C(/C)C#N,"[94.7243660770097, None, None, 103.719080083022, None, 98.4668297529777, None, None, None, None, None, 111.955763216986, 87.5218177750385, None, None]"
CCC1=C(C)COC1=O,"[78.1079277570145, 110.108376720977, None, 108.449242925029, None, None, None, None, None, None, None, None, None, None, 87.3636855070097, None, None, 79.9992398830192, None]"
C=C(C)C(=O)N1CCCC1,"[None, 98.5220505450166, 92.7947759019947, None, 89.8203832420136, None, None, None, None, None, 108.223339684993, None, 88.4862991079933, None, None, 89.9471400600146, None, 97.525566253, None, None, None, None, None]"
NCCn1ccccc1=O,"[89.7300219459921, 78.177581256017, 86.7524917409833, None, None, None, None, None, None, None, 98.519540509023, None, 88.5201845940147, None, 97.3812391830076, None, 111.369669811003, 114.956511255008, 109.625822300019, 114.229228323989]"
CCNC(=O)OC(C)C,"[None, 97.6014948419866, 103.148046893001, None, 101.948249685034, 94.1997685530144, 88.862176999043, None, 101.044636725033, None, None, 91.9821517470488, None, 107.327256833044, 97.0041062740681, None, None, None, None, None, None]"
CC(C)CCN(C)N=O,"[87.6310043410482, None, 84.7614056840522, 78.4354874550079, 68.4693895170584, 69.2468731680216, 45.7184232130351, None, None, None, None, 95.3744654010448, None, None, None, 95.6857098650437, None, 88.5189295760536, None, 89.0780400950687, None, None]"
CC[C@H](C)N(C)N=O,"[88.6707867539912, None, None, None, 68.5057850389665, 46.1143813919985, None, 100.095215608004, None, None, 95.510007344988, None, None, 101.202141483992, None, None, 90.6436750500039, None, None]"
CN(O)c1ccnc(=O)[nH]1,"[63.8710035650042, 56.2160212739982, 85.7472223229888, None, None, None, None, None, None, None, 94.4463795900338, None, None, 69.8781472220329, 115.808040968033, 102.177290470026, None]"
C1=CC2[C@H]3C(C1)[C@@H]23,"[None, None, None, None, None, None, None, None, None, 108.840808541003, 109.285084913023, None, None, None, 81.9407527290041, None, None]"
O=C1C[C@@H]2CCCN2C1=O,"[None, None, None, None, None, None, None, None, None, None, None, 90.2426967990175, None, None, 97.7859824880202, None, 97.0329716880309, None, 88.7322826360143, None]"
O=NN1CCCOC1,"[None, 46.940183236018, None, None, None, None, None, None, 90.5759040780323, None, 101.436202341043, None, 96.6746640490438, None, 90.6543427030483, None]"
O=C1CC(=O)NC(NO)=N1,"[None, None, None, None, None, None, None, 66.5611346480252, None, None, 89.5210614489846, None, None, 86.9740024179948, 73.5358971829651]"
CC(=O)Nc1nc(C)co1,"[90.6963858060135, None, 80.5388976229764, 120.33426338502, None, None, 111.495799120006, None, None, None, 100.118433441017, None, None, 95.1686424490294, 90.4052216299995, None, None, 120.539458828001]"
C[C@@H]1CN(N=O)CO1,"[None, None, None, 40.3758115869694, None, None, None, None, 101.679675832999, None, None, None, 89.600127582999, None, 88.3495021460176, None]"
COC[C@H](C)OCCC#N,"[85.4880611060011, 85.4968462320146, None, None, None, 86.8729734690358, 80.1479595160004, None, None, 95.7371656030208, None, None, 92.8336814600035, None, None, 101.142528129035, None, None, 94.6540850690088, None, 92.8248963340256, None]"
CCOCCOCCC#N,"[87.9460138590376, 87.0593436419933, 85.6323881759577, 83.2396963590062, 87.3392126560001, 85.9499077300121, 80.2295356859728, None, None, 101.382236567001, None, None, 94.0102608349935, None, 94.6578501229993, None, 95.1378945080357, None, 94.8122173370019, None, 93.1191980550317, None]"
C1C23CC12C3,"[None, None, None, None, None, None, None, 109.980364885015, None, None, None, None, None]"
CC(=O)Nc1ncc(C)[nH]1,"[91.4581817319806, None, 82.2802350980387, 122.627808780008, None, None, None, 112.309678292984, None, None, 96.6570937970168, None, None, 90.1165674900149, 116.232237052033, 87.3009346070254, None, None, None]"
C[C@H](CC=O)C(=O)O,"[None, None, 83.5183103550161, None, None, None, 109.790229658032, 101.155705818038, None, None, None, 88.2101951480126, None, 87.5920987830394, 113.012488373065]"
C=NC(N)=O,"[None, 78.9362396369921, None, None, 101.821492867033, None, 115.669988988025, None]"
CC[C@H](C=O)CCC(C)=O,"[89.2474675250333, None, None, None, None, 83.9694893260185, 84.3416021630064, 85.7340446339864, None, 100.03873979804, None, None, 97.523056217042, None, None, 88.2089401300158, 97.2469522570257, None, 90.8827559790423, None, 94.9941949470418, None, None]"
O[C@H]1C[C@@H](O)[C@@H](O)C[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 106.503337515984, None, 99.1125365140239, None, None, 106.499572461993, None, None, None, None, None, None]"
NC(=O)/C=C/C1=NCCC1,"[None, None, 96.9890460580347, None, 111.236637903018, None, None, None, None, None, 112.929657185024, None, None, 104.645283367002, 75.3606933550307, None, 95.816859245998, None, 86.0735270030211, None]"
CC1(C#N)CCCCCC1,"[76.7387031189758, None, None, None, None, None, None, None, None, None, 101.652065437033, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C#N)N1CCCC1,"[69.4796790069689, None, None, None, 67.7402240590089, None, None, None, None, None, None, None, None, None, None, None, 90.282229865989, None, 95.5526779569873, None, None, None, None, None]"
C/N=N/CO,"[56.9025161200127, None, None, None, 88.6996521680253, None, None, None, None, None]"
CCN(CC)C(C)(C)C#N,"[80.7397005030045, 75.6493474950153, None, None, 64.0642763370156, 67.3122629210193, None, None, None, 99.399308127049, None, None, 92.9472605890377, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C(=N\O)[C@H](C)O,"[100.712056954981, None, 64.574441153976, None, None, None, 90.414006756013, None, None, 84.7438354319896, None, 101.639515256993, None, None, 105.311697924996]"
CC[C@@H]1CCCCN1C,"[88.2723185389985, None, None, None, None, None, None, 78.7561445539831, None, 100.035602253012, None, None, 96.1343788000167, None, None, 97.582042063, None, 97.7514694930003, None, 98.7366586230098, None, 90.6706579370071, None, 91.8127243170129, None, None]"
CC1(C)OCCCCCO1,"[85.1554813359847, None, None, None, None, None, None, None, None, None, 99.2756888540044, None, None, None, None, None, 92.1842096450024, None, 94.7651541620137, None, 93.6519531960064, None, None, None, None, None]"
CC(C)NC#N,"[None, None, 80.4002181339699, None, None, None, None, None, 91.7901339929986, None, None, None, 92.5996206030237]"
CC(C)N(C#N)C#N,"[88.8333115850446, None, 78.0138014070025, None, None, None, None, None, None, None, 94.6164345290325, None, None, None]"
CCCCN(C#N)C#N,"[89.3817544509796, 89.8090880799708, 89.7030390589889, 78.0100363529763, None, None, None, None, 100.250210331005, None, None, 96.5817927169929, None, 97.9861578590142, None, 96.2071698440113, None]"
C=CCCC/C=C/COC,"[None, 99.1627372339685, 74.7858951110195, 74.5819546859637, 99.8253867380076, None, 96.281215905967, 70.6085676980079, 84.1207189949933, 109.310185272995, None, 105.490537990008, 83.8075920039992, None, 97.7753148350115, None, 83.7850016800205, None, 106.136872260017, 107.405695458024, 80.1460769890051, None, 95.2790840330003, None, None]"
CC(C)NC(=O)OC(C)C,"[83.7862566979817, None, 97.2525998379757, 103.698999795001, None, 101.871693586978, 94.1018771489762, 88.8151138239835, None, None, None, None, None, None, None, None, 108.200749361014, 97.0260690890126, None, None, None, None, None, None]"
CN(C)c1ccc(=O)[nH]n1,"[71.0547265969873, None, 97.599612315027, None, None, None, None, None, None, None, 90.2866224290493, None, None, None, None, None, 108.066462435032, 113.803777222029, 93.1857140090064]"
O=C1CCN2NN=NC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 93.6325004170198, None, 89.9107445380352, None, 68.9933595320196]"
COC(=O)C1=CC=CC1,"[93.7234892220041, None, None, 112.708146508013, None, None, None, None, None, None, None, None, 114.852972270055, 114.461406654045, 114.664719570031, 81.3515217780293, None]"
c1cnn2nccc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.451117164027, 109.131972717017, 115.513111738029, 119.438180533035, 112.311560820015]"
C1CC[C@]2(CCNC2)NC1,"[None, None, None, None, None, None, None, None, None, None, None, 98.2641443460257, None, 96.8673093120211, None, 98.3934112000204, None, 95.6210764380286, None, 88.4699838740345, None, 90.3142328250152, 87.6234742330315, None, 94.2982874660153, 90.1146849630197, None]"
CCc1nc(N)ncc1C,"[None, 97.1547084340089, None, None, 112.239397285019, None, None, None, 105.75032671603, None, 99.9515160470102, None, None, None, None, 104.448873050034, None, 104.936447543016, 89.249977561027, None, None]"
Cc1ncc(N)c(C)n1,"[102.16348527199, None, None, None, 107.507979425015, None, 99.4626865359603, None, None, 90.8758533799884, None, None, 104.644655858004, 90.941114316002, None, 90.7453315079969, None, None]"
CCC(C)(C)CC=C(C)C,"[88.9738736010107, 84.5154221559956, 86.833440401993, None, 70.3324637379916, 99.455156428015, None, 97.7822174340297, None, 99.4978270400142, None, None, 97.137765691016, None, None, None, None, None, None, None, 84.7651707380071, None, 105.381978933032, 87.2419487610317, None, None, None, None, None]"
O=Cc1ccc(CO)cc1,"[None, None, None, None, None, 98.9795046060388, 82.9328444580318, None, None, None, None, 111.556667493031, 111.527802079032, 80.0958762690249, None, None, None, None]"
C=C(C)C(=O)C(C)=O,"[None, 93.5967324039674, None, None, 69.9898438240006, 79.084959270009, None, 107.091313448997, None, 87.8606726350033, None, None, 93.5471591929856, None, None]"
C1=C\N=C/C=N\C=C/C/1,"[None, None, None, None, None, None, None, None, None, 104.724977010015, 86.4274420790193, 82.7138438170141, None, None, None, 75.9298440180205, None]"
C/C=C/CN1CCOCC1,"[101.687205941051, None, 93.7975352840312, 67.4967505669815, None, None, None, None, None, None, 86.8993288470406, None, None, 106.444351670025, 107.975473630048, 79.1583778230376, None, 91.9300685000377, None, 95.6047612040341, None, None, None, None, None]"
COc1ccccc1NO,"[59.5800970230298, 102.467199628008, None, None, None, None, None, 85.0958679810282, None, None, 96.7725554530463, None, None, 110.665604713033, 111.668364095034, 111.605613195014, 112.398157062011, 83.9933346680296, 68.5333954350038]"
CC(C)[C@@H]1C=CC=CC1,"[87.1202120149823, None, None, None, None, None, None, None, None, None, None, None, 94.1608629950056, None, None, None, None, 108.129840844015, 109.362896029005, 110.021152970019, 108.766762479012, 74.0253542030135, None]"
CC(C)(C)[C@@H]1C=CC=CC1,"[84.666024315972, None, None, None, None, None, None, None, None, None, 99.6503117270216, None, None, None, None, None, None, None, None, None, 107.392517769021, 109.595701868023, 110.125319464006, 108.860888829024, 73.9745259739991, None]"
C=Cc1ccc(C)c(N)c1,"[None, 114.231738359947, None, None, None, 104.335921430034, None, 106.165737674016, None, None, 109.062319218015, None, 101.733641607005, 111.171376967005, 110.526297714992, 88.1468167389943, None, None, 91.6621221570008, None, 110.826247016984]"
O=NN1CCCCCC1=O,"[None, 45.1467625139803, None, None, None, None, None, None, None, None, 97.97988276903, None, 98.0225533810293, None, 102.459669520027, None, 96.4933139480022, None, 93.2955280840145, None]"
CCC#CC1(C)OCCO1,"[79.2198737049894, 123.952480278981, None, 115.792353243037, 79.2029309620322, None, None, None, None, None, 101.905579072999, None, None, None, None, 103.68770463303, None, None, None, None, None, None]"
C=C[C@H](C)n1cccc1,"[None, None, None, None, None, None, None, None, None, 110.261488917019, None, 106.850349993035, None, 101.51966103801, None, None, 117.709393238013, 117.366773324022, None, None]"
C/C=C/Cn1cccc1,"[102.140894948011, None, 93.4875458379934, 68.0859815179563, None, None, None, None, None, 87.1861004599943, None, None, 106.532830439016, 108.729111939, 79.7626689900101, None, 117.752063850012, 117.396266247019, None, None]"
Cc1occc1CN,"[112.196726672984, None, None, None, None, 100.915369871002, 75.6970381790376, None, 86.095489818037, None, None, 117.510472885016, 117.797872007039, 81.9212999500175, None, 99.0441380330183, None]"
c1cc2c(cn1)NCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 106.501454988988, 112.609627595012, 105.443474814984, 84.1269940850132, 89.8492486560121, None, 90.1391578139935, None, 86.952667112013]"
c1cnc2c(c1)NCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 112.924637113001, 107.194224924987, 111.251698119016, 83.2855045159975, 90.0525615719982, None, 89.6308755239927, None, 90.5118981600156]"
CC(=O)NNC(=O)CC#N,"[91.3684479450288, None, 81.2712006259824, 89.6748011539888, 81.5617372929979, None, 81.7656777180181, None, None, 97.4088495790093, None, None, 85.218859745003, 84.3874103199977, 90.5727665330046, None]"
CC1(C)C[C@H](C#N)O1,"[88.9261829169884, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.548148289018, None, None]"
C=C1CC[C@@H]1C(=O)OCC,"[None, None, None, None, None, None, 100.652443599988, 95.3650527659972, 90.2251265469905, None, 109.420626857002, None, 86.3326882200088, None, 100.284095817027, None, None, 96.1726568490271, None, 101.45942017402, None, None]"
O=C1C=C[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 113.906688698019, 110.382598154034, None, 110.835659652032, 111.391005117021, None]"
C1CCN2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, 95.8068191020233, None, 99.0108800560309, None, None, None, None, 96.0082494910141, None]"
CN(C#N)C#N,"[75.7886544930203, None, None, None, None, 98.2597517830368, None, None]"
COCC[C@H](C)C(=O)O,"[86.6156947790077, 84.8078413500063, 85.9950883780051, None, None, None, None, 109.55867883701, None, None, None, 92.2695508690366, None, 96.4738611690157, None, None, 101.009496221014, None, None, 111.786335787021]"
CCOC(=O)n1ccnn1,"[None, 97.6196926029763, 103.846464410021, None, None, None, None, None, None, None, 101.877341168035, None, None, 96.9137449780109, None, 121.608106655014, 118.869657379008]"
COC(CCC(=O)O)OC,"[None, 88.190114859992, 87.668027372026, 86.1331403579776, 94.8235124990804, None, 111.327626708074, None, None, None, None, None, 93.2792128500557, 99.3949155640244, None, 92.7188473130437, None, 112.127700683051, None, None, None]"
C#CC(C)(C)CC=O,"[None, 119.077362858019, 76.1055465380406, None, 67.3103803939884, 84.3039516230301, None, 131.625660331012, None, None, None, None, None, None, 90.504995561033, None, 88.0464152990338]"
C=CCn1cccn1,"[None, 93.3783592720194, 84.4683589809717, None, None, None, None, None, 109.866158247018, None, 107.381850116013, 79.4639747060151, None, 118.429773570013, 118.932408279028, 115.448478311014]"
COCCNCCC#N,"[85.9022170459899, 87.181080388007, 81.0471799129773, None, 86.5278435190511, 75.7735942770226, None, None, 95.7045351350319, None, None, 94.2267514400176, None, 91.5033623800092, None, 95.4020757969751, 91.0107678150045, None, 92.1955048070096, None]"
C#C[C@@H]1C[C@@H]1C(=O)OC,"[None, None, None, None, None, None, 100.429677905016, 94.2029060979708, None, None, None, 108.296758238021, None, None, 98.2453190760019, None, None]"
CC1(C)OOC1(C)C,"[86.8359504379866, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)n1ccnc1,"[96.00197440103, 103.085295993017, None, 92.0787881330189, None, None, None, None, None, None, None, None, 120.608484818006, 116.164466080025, 115.91848255204]"
CC(C)CCC(C)(C)C#N,"[87.5726460040528, None, 85.8275434749644, 89.6051476549864, 77.0850880870287, 78.6344078080051, None, None, None, None, None, None, 95.1855851920223, None, None, None, 97.0059888010276, None, 97.2871128330313, None, None, None, None, None, None, None]"
Cc1nnc(C)n1O,"[113.928651512999, None, None, None, None, None, 56.8378826929262, None, 91.3809981249971, None, None, None, None, None, 78.720376541002]"
CO/C=C/[C@H](N)C(=O)O,"[66.3201711919915, 99.7613808200265, None, None, None, None, None, 111.406065333018, 99.1715223600533, None, None, 108.511366316015, 112.358623995039, None, 100.763512692922, None, None]"
O=C1C=C2NCCC=C2O1,"[None, None, None, None, None, None, None, None, None, None, None, 119.60572543604, 94.5354858680229, None, None, None, None, 112.617785212027]"
COC(=O)C1=C(C)NCC1,"[86.3690837419526, 97.1917314649867, None, 117.217426181971, None, 109.91196640401, None, None, None, None, 98.453652064011, None, None, None, None, None, 83.6557348260259, None, None, 84.4369835310152, None]"
CC[C@H](C)CCOC(C)=O,"[88.1919973870229, None, None, None, 87.1409198120371, None, 100.798025688013, 94.6045118580269, None, 98.4279241950402, None, None, 95.9291833570354, None, None, 98.8289024460266, None, None, 96.7788305430305, None, 94.7457013830272, None, 97.2456972390288, None, None]"
CC[C@H](OC(C)=O)C(C)C,"[89.751984761008, None, None, 100.584045118983, 93.963825169075, None, None, 87.6266117780236, None, 99.1803074860312, None, None, 97.5820420630714, None, None, 97.2231069150859, None, None, 95.0331005050506, None, None, None, None, None, None]"
CCOCc1ccc(C)o1,"[None, 85.4347228409931, 68.5666534120268, 105.218199084018, None, None, None, 112.218061978966, None, None, 100.874581786034, None, None, 93.958805097052, None, None, None, 117.739513670044, 117.97482954502, 86.0208162470471, None, None]"
C=COCc1ccc(C)o1,"[None, 100.991298459989, 50.1109862130025, 107.765258115008, None, None, None, 112.455887890007, None, None, None, None, 108.929287310029, 83.663892443041, None, 117.789714390024, 118.114136543025, 86.2686823020277, None, None]"
C[C@]1(O)CCCOC1,"[None, None, None, None, None, None, None, None, 102.050533652025, None, None, 106.796384219028, 100.869561714011, None, 98.012513237019, None, 95.2972817940257, None, 96.4104827599974, None]"
CC(=O)N(C)N=C(C)C,"[87.1823354060038, None, None, None, 64.0222332339791, None, 87.7684288120222, None, 97.3166057559568, None, None, 92.6491938138985, None, None, 87.5600958240132, None, None, None, None, None]"
CC[C@H](C)NNC,"[89.0328594470045, None, None, None, 63.2836551410246, 63.8659834929812, 97.7131914440256, None, None, 96.8829970370171, None, None, 102.217451046032, None, None, 75.4874501730317, 75.8306975960212, 91.1726651370238, None, None]"
CCNN(C)C(C)=O,"[84.0767933649972, 66.0798352449562, 72.2582888590162, 62.5218592150575, 76.2724639320116, 87.0850715110354, None, 100.501841440048, None, None, 91.5014798530497, None, 79.9377440010674, 91.1005016020633, None, None, 97.2249894420454, None, None]"
CNNCC(C)C,"[61.772613469023, 59.949699824024, 62.2796407409556, 76.1670424199924, 87.087581547029, None, 88.6343912320117, None, None, 73.1047985000191, 72.6304016959684, 87.6121790710243, None, 95.7145752790422, None, None, None, None, None, None]"
CC1(C)C=CCC=C1,"[None, None, None, None, None, None, None, None, 100.825636084015, None, None, None, None, None, 108.422887547024, 108.177531528037, 75.5715363790334, None, None, None]"
CCN1C=CN(C)C1,"[79.6440697889528, 53.3526977069864, None, None, None, 53.6011912710011, None, None, 99.6534492720137, None, None, 88.6293711600244, None, 98.9669544259991, 98.9393440299975, 89.992948217006, None, None, 79.792789422041, None]"
O/N=C/c1ccoc1,"[64.2857870139914, None, 122.089406057976, None, None, None, None, None, None, 105.749699206996, 120.208134076018, 118.133589322012, 118.164964772004]"
Cc1ccc(CCO)o1,"[112.450867817984, None, None, None, 111.665854059005, 72.5306277650063, 97.0530519759088, None, None, 86.2360518340388, None, None, 118.203870330048, 118.158062173021, 85.2301549070459, None, 93.8910341250091, None, 103.828266649032]"
C=CC[C@](C)(O)CO,"[None, 101.018281346992, None, None, None, None, 97.6560881249914, 110.475469486014, None, 105.540738710024, 85.2709429920142, None, 100.986278388002, None, None, 106.013880496007, 94.3064450830304, None, 103.82261906801]"
CN(C)C/C=C/CO,"[80.3111118560165, None, 66.1356835459936, 92.3649322370455, None, 97.4747380239856, 81.0634951469004, 91.8654350730225, None, None, None, None, None, 76.6094362650169, None, 107.756472988994, 108.121055718001, 80.347507377996, None, 104.628968133007]"
CC1=NN=C(N)NN=C1,"[96.7054119900018, None, None, None, 105.237651863004, None, None, None, None, 87.4967174149948, None, None, 85.9643404370114, None, 87.0424008990004, 103.363909988991]"
C=C(C#N)CN1CCCC1,"[None, None, None, None, 66.6339256920198, None, None, None, None, None, 113.612386977012, None, 75.5771839600192, None, 90.0895846030474, None, 96.0088770000126, None, None, None, None, None]"
NNc1ncnc(NN)n1,"[78.3150057270268, 94.673537848031, None, None, None, None, None, None, None, None, 82.0436642050296, None, 80.6643994230163, 105.324248105036, None, None, None]"
CCN(CC)CN,"[80.5294849880359, 76.3207821250323, None, None, 72.7590410410003, 81.2755931890426, 99.2781988900337, None, None, 90.9216615370154, None, None, None, None, None, None, 89.3698317799741, None, 98.4599271540308, None]"
CN1C/C(=N\O)N=C1N,"[None, None, None, None, None, None, None, 115.469813617031, None, None, None, None, None, None, 85.4177800980359, 89.7293944369937, None]"
Cc1ccc(C)c(N)c1N,"[103.316846813932, None, None, None, None, None, 106.428036436031, None, None, None, 89.9119995560677, None, None, 111.350844541015, None, None, None, None, 83.4266940410334, None, None, None]"
CC1=CC(C)(C)C(=O)O1,"[111.425518111969, None, None, None, None, None, None, None, None, 88.3676999070073, None, None, 116.986502870019, None, None, None, None, None, None]"
CC(=O)NN1CC=CCC1,"[90.0776619319705, None, 77.7533851719822, 75.0080332969937, None, None, None, None, None, None, None, None, None, 89.571889677999, 77.8889271159967, None, 110.167362567007, 109.312695308989, 85.7503598680166, None, 92.5556949729919, None]"
CCN1CC(O)C1,"[83.220243579984, 81.270573116984, None, None, 99.4840218420134, None, None, 100.342454154022, None, None, 91.0816763320038, None, None, None, 96.805813429998, 101.958289829009, None, None]"
CC1=COC[C@H](C)C1=O,"[107.442718489002, None, None, None, None, None, None, None, None, 89.8316784039851, None, None, 108.477480829993, 94.7036582799906, None, None, 100.636128365994, None, None]"
C#CC#C[C@H](O)C(C)C,"[None, 161.732914642011, None, None, None, None, 89.5449067910314, None, 128.866503258023, None, 105.081402122007, 97.014146418007, None, None, None, None, None, None]"
C=C/C(N)=N/N(C)C,"[None, 111.077878126027, 99.4928069680269, None, None, 61.3992456140382, None, 108.732249484028, None, 106.675902491047, 87.6140615980196, None, 94.35915583904, None, None, None, None, None]"
Cc1nc(CC(=O)O)co1,"[112.470320597042, None, None, 104.93079996203, 83.7529987209943, None, 111.311311473972, None, None, None, 90.5188007590338, None, None, 81.577425017994, None, 112.113267976016, 119.255575414033]"
N[C@H](O)C(CO)(CO)CO,"[None, None, None, 86.7129586740118, 96.4719786419848, None, None, None, None, 96.5309644879785, None, None, 105.723343829027, 93.3250210070114, None, 102.658589872988, None, None, None, None, None, None]"
CC1(C)C=CCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 114.295116769001, 114.059800893989, 78.3595588660213, None]"
COc1ccnc(C#N)c1,"[79.1809681469449, 104.293878326962, None, None, None, None, None, None, None, None, 97.9303095579768, None, None, 114.753825847984, 106.676529999974, 115.850084070999]"
OC/C=C/C=C/CO,"[75.6029118290612, 98.1323674560017, None, 115.759095266014, None, None, None, 103.430425943002, 74.5022610430222, None, 108.845828613026, 107.962923450008, None, None, None, None, None]"
N/N=C(/N)NN,"[69.6855019590199, None, 106.294377019012, 84.729402725026, 44.8486957390194, 80.403983187996, None, 81.2053121810061, None, 72.2714665480186, 79.3842810630023, None]"
O=C1CCNC1=O,"[None, None, None, None, None, None, None, 89.2148370570444, None, None, None, 109.429411983015]"
COC(OC)[C@H](C)C(C)=O,"[None, 87.0605986599902, None, None, None, None, None, 85.4165250799677, None, None, None, None, 95.0004700369903, None, None, None, None, 100.094588099006, None, None, 94.554311138011, None, None]"
CC(C)N1NC(=O)C[C@@H]1C,"[84.5028719760273, None, 61.3113943540104, None, None, None, None, None, None, None, None, None, None, 95.6800622840223, None, None, None, 75.4021089490331, 94.9101087410401, None, None, 102.235648807022, None, None]"
C1=CC=C[C@@H]2CC[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 102.245061442034, 102.253219059049, 97.3486087150187, 104.68293390705, None, 99.8749599490252, None, 99.8824900570418, None, None, 104.67665881703, 97.351118751048]"
CC1=C[C@@H]2O[C@]2(C)C=C1,"[102.798524379956, None, None, None, None, None, None, None, None, None, 87.7627812310008, None, None, 110.147909787985, None, 98.441101884007, None, None, 109.699240853012, 109.898788715007]"
O[C@@H]1CO1,"[None, None, None, None, 97.5462740500012, None, 102.36052309801, None]"
C[C@@H]1CC[C@@H]2O[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 100.556434723017, None, None, None, 98.4078439070196, None, 95.8074466110217, None, None, None, 95.0117651990331, None]"
CC(C)N1CC1(C)C,"[83.4066137530128, None, 77.4741436669739, None, None, 92.9434955349759, None, None, None, None, None, 90.1215875620022, None, None, None, 103.234643134997, None, None, None, None, None, None, None]"
OOc1ccccc1,"[25.5910720380224, 84.0510654960265, None, None, None, None, None, None, 83.8395949630254, 113.278552189035, 110.89527300706, 112.144015917046, None, None]"
CC(C)=NOC[C@H](O)CN,"[98.9656994079666, None, None, 53.1738576419742, None, None, None, None, 87.5782935850029, 87.6316318500109, None, None, None, None, None, 96.0992382959984, None, None, 105.143525512992, 92.7815982129923, None, 99.1006138429827, None]"
COC(C)(C)C=O,"[84.2788512630221, 71.7437314790312, None, None, 78.2717076060291, None, 94.9220314120457, None, None, None, None, None, None, None, None, 88.2691809940421]"
C1CNC2(C1)CCNCC2,"[None, None, None, None, None, None, None, None, None, None, None, 95.1724075030199, None, 88.4179006269876, None, 91.3991958859869, 95.7290079860058, None, None, None, None, None, 94.4739899859998, None, None, None, None]"
CCC=C=C1CCCCC1,"[77.5544648189851, 77.9736408309969, None, None, None, None, None, None, None, None, 100.412735162023, None, None, 85.7095717830125, None, None, 87.5349954640052, None, 97.8223780099996, None, 97.5895721710167, None, None, None, None, None]"
CC(C)(C)[C@H](OO)C(=O)O,"[86.1205901780093, None, None, None, None, 42.3141868879622, None, None, 108.389629570001, 100.995063513979, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)[C@@H]1OOC1=O,"[86.4286970969804, None, None, None, None, None, None, None, None, 101.284972671997, None, None, None, None, None, None, None, None, None]"
CC(C)(C)n1cnnc1,"[82.4226796410358, None, None, 89.0849426940156, None, None, None, None, None, 101.04965679702, None, None, None, None, None, None, None, None, 115.932287750041, None]"
c1nncn1C1CC1,"[None, None, None, None, 99.1997602650177, None, None, None, None, 117.447721985031, None, 102.207410902022, None, None, None, None]"
CC[C@H](C)n1cnnc1,"[90.8545180740066, None, None, None, None, None, None, None, None, 100.462935882039, None, None, 97.6937386650391, None, None, 100.800535724007, None, None, 117.275157010039, None]"
C=CCNCC1CC1,"[None, 91.8277845330106, 70.0494571790285, None, 90.1611206290094, None, None, None, 109.566836454025, None, 106.995932081024, 76.4155359840427, None, 94.7965296120415, 89.6886063520253, None, 105.596587011026, None, None, None, None]"
O=C1N=C2NNN=C2CN1,"[None, None, None, None, None, None, None, None, None, None, None, 69.2336954790192, 67.155385671023, None, None, 106.362775500017]"
NC(=O)[C@@H]1[C@@H]2C=CCC[C@@H]21,"[100.683191541018, None, None, None, None, None, None, None, None, None, None, 113.633094773996, None, None, None, 107.676151837019, 108.381471953021, 81.0578475660217, None, 94.2010235710112, None, None]"
CCCc1ncco1,"[90.6587352660015, 77.6278833719781, 111.845321633015, None, None, None, None, None, 100.669386343017, None, None, 97.9880403860094, None, 87.4785196540051, None, 117.036076081001, 119.390489849013]"
CCCc1nc(C#N)co1,"[90.8564006010019, 78.8791363179579, 113.99265743098, None, None, None, None, None, None, None, 100.80932085002, None, None, 98.0514187949921, None, 88.1054011449919, None, 120.645507849019]"
COC1C2CCC1CC2,"[82.3009428950221, 92.0348625030228, None, None, None, None, None, None, None, None, 94.9490142990132, None, None, 98.4982052030412, None, None, None, None, None, None, None, None, None, None]"
C=C/C=C/CCOC(C)=O,"[None, 115.042479987969, None, None, 69.2481281860184, 94.2750696329669, 101.698501102987, 94.7695467250026, None, 110.214425741995, None, 107.169752074013, 108.035714494003, 107.416363110997, 79.7256459589965, None, 96.5661049919968, None, 97.2532273470098, None, None]"
C[C@H](O)[C@H](N)C(=O)NO,"[None, None, None, None, None, None, 81.0139219359899, 75.2000510510082, 99.8900201650228, None, None, None, None, None, 102.284594509005, None, 85.4265652240137, 76.6477143140272]"
CCC[C@H](N)C(=O)NO,"[87.9943320519869, 88.1926248959856, None, None, None, None, 81.3483842330015, 75.2226413750225, 100.184949395027, None, None, 95.776698670028, None, 96.6978818820208, None, None, 98.3946662180172, None, 85.8570363980326, 76.7870213120322]"
CC[C@H](N)C(=O)NO,"[89.9584352220218, None, None, None, None, 81.3546593229857, 75.2006785600067, 98.9299313950212, None, None, 96.460683480049, None, None, 98.5427583420357, None, 85.8287984930326, 76.7719610960346]"
CN[C@H](CC(N)=O)C(=O)O,"[82.7634170279959, None, None, 89.1502036299935, 102.409468800047, None, None, None, 111.884227191024, 94.3484881859956, None, None, 92.5776577880435, None, 91.7700537050136, None, 116.530303827065, None, None]"
C=NNCC(C)C,"[None, 61.5580053910298, None, None, 88.7686781580294, None, 101.404199382017, None, 87.1051517990204, None, None, 95.8438421330012, None, None, None, None, None, None]"
C=NN[C@H](C)CC,"[None, 62.0650326629981, None, None, None, 89.6013826010315, 101.172021052032, None, 86.7022910210387, None, 101.273677510025, None, None, 97.2187143520256, None, 99.5580679040405, None, None]"
C=NNCCC#N,"[None, None, None, None, None, None, 101.837180591993, None, 87.9880569620028, None, None, 92.6090332379999, None]"
N[C@@H]1NOc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 104.314586124016, None, None, 80.6581243330321, 113.641879900045, 111.070348018046, 112.053654621024, 113.417231678042]"
CC(=O)CCCCCC=O,"[None, None, 84.2342981240633, 83.1091744870504, 88.4417459690701, 88.4549236580368, 81.8510189420523, None, None, 95.0945963870737, None, None, 89.6766836810554, None, 95.6091537670587, None, 95.2364134210723, None, 95.2094305340691, None, 88.281731174046, None, 88.4875541260614]"
CC(=O)/C=C(\C#N)C(C)=O,"[None, None, 93.5998699489952, None, None, None, 88.423548208009, None, None, 93.7190966590152, None, None, 106.797639237025, 93.973865313014, None, None]"
CCCC(C)(C)C(C)(O)O,"[88.2139602020388, 85.1015155619783, 82.7903999149991, 84.8323142010159, None, 81.8271736000055, 87.0649912230147, 100.452268228994, None, None, None, None, 96.4211504130418, None, 95.560835574038, None, None, None, None, None, None, None, 100.703271829038, None, None, None, None]"
C=C1[C@@H](C)[C@@H]1C(=O)OC,"[None, None, None, None, None, None, 99.683569704009, 92.2413129640009, None, 106.321987415049, None, None, 97.5280762890293, None, None, None, 97.592082207046, None, None]"
O=C1C=C2CCC=C2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 112.310305802018, 83.1035269059933, None, 77.7006744160083, None, 112.833020799018, 84.6415514649981, None, 90.5294684120069, None]"
C1=CCC2=C(C1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 108.477480830029, None, 75.4836851190412, None, None, None, 84.7877610620214, None, 97.3341760080195, None, None, None, None, None]"
CC[C@@H]1CC(=O)CCO1,"[91.0572034809942, None, None, None, None, None, None, None, None, 100.363161951005, None, None, 98.4768698970237, None, None, 91.346485130013, None, 90.8174950430287, None, 95.3750929100076, None]"
OC1C[C@@H]2CC=CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 102.035473435992, None, 97.0455218679992, None, None, 82.084452289998, None, 107.916487784018, 107.901427568021, 82.0938649250099, None, None, 97.0285791250063, None]"
CN(C)CC(C)(CO)CO,"[73.4957366069952, None, 77.1258761720328, 77.8707293550784, 86.0371314810059, 81.476396069035, None, None, None, 91.4575542230179, None, None, None, None, None, 92.7972859380597, None, 99.8178566300623, None, None, None, None, None, None, None, None]"
CC(C)(C)N1CCC1,"[80.0431655129796, None, None, 78.8170129270078, None, None, None, None, 100.85575651601, None, None, None, None, None, None, None, None, 91.133759579015, None, 100.685701577011, None, None, None]"
C=C1C=C[C@]2(C(C)C)C[C@H]12,"[None, None, None, None, None, 85.6097978520148, None, None, None, None, None, 110.720825505036, None, 113.790599533026, 111.754960337029, 94.9308165380235, None, None, None, None, None, None, 107.426403255007, None, None]"
C1=CC2(C=CC13CC3)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 109.714928578008, None, None, None, 107.352984702014, None, None, None, None, None, None, None]"
Cc1ncc2c(n1)COC2,"[102.529950527992, None, None, None, None, None, None, None, None, None, None, 91.98340676501, None, None, None, 80.7604082999879, None, 81.7550100650093, None]"
O=C1CCC2CCC(=O)C12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.5640936480175, None, None, None, None, 91.4883021640116]"
CCOC(=O)C(C)=C=O,"[90.1918685699675, 95.0224328519705, None, None, None, None, None, None, None, None, None, 96.0816680440071, None, 93.712194059997, None, None]"
CC(=O)N(CCO)C(C)=O,"[86.9683548371517, None, 94.5241907061227, 98.3162275931796, 84.1596245531091, 96.9407278650854, None, None, None, 96.902449816182, None, None, 95.2270007861318, None, 90.7629017601309, None, 103.003092314117, None, None, None]"
CC1=C(C)C1C(=O)O,"[None, None, None, None, 98.3865086010021, None, 111.452500999008, None, None, None, None, None, None, None, 93.0564471550474, None]"
N#Cn1ccnc1,"[None, None, None, None, None, None, None, 121.25042652499, 116.649530537013, 117.303394915003]"
CCN(CC)CC(C)(C)O,"[81.3044586030411, 75.9329815629769, None, None, 79.7990645119895, 78.2397046470029, 83.0194406999915, None, 98.0972269519834, 99.3779728209958, None, None, 91.7292656200096, None, None, None, None, None, None, 96.1714018309946, None, None, None, None, None, None, None, 106.901805731012]"
CC1(C)C=CC(=O)CCC1,"[66.5937651159785, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.630979476987, 105.720206283999, 88.6883570059825, None, 94.7927645580153, None, 96.0835505710024, None]"
CN(C)c1cc(N)ncn1,"[81.3094786750284, None, 99.8649198049792, None, None, 109.102479793985, None, None, None, None, 90.6524601760174, None, None, None, None, None, 112.334778653028, 101.066599540013, None, 105.241416917031]"
CC(C)[C@@H]1C[C@H](O)[C@@H]1O,"[87.4640869470059, None, None, None, None, None, None, None, None, None, None, None, 94.0384987399935, None, None, None, None, 100.161731562015, None, None, 100.400812491017, None, 100.40771509]"
CC(C)(O)CC[C@H](O)CO,"[84.6471990459839, None, 99.356637515014, 85.6863539499998, 92.0712580250022, None, None, None, 98.3796060020196, None, None, None, None, None, None, 106.610641555034, 97.4866606950268, None, 95.8909053080251, None, None, 105.509363260032, 92.8211312800351, None, 103.619306152024]"
O=C[C@@H]1CC(=O)NC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.6431680699929, None, 119.566192369033, 109.979737375981]"
C1=CC2=CN=CNC2=CO1,"[None, None, None, None, None, None, None, None, None, None, None, 111.594318033007, 114.371672867022, 110.097709068004, 110.167990076005, 61.1438494510053, None]"
C=CCNC#N,"[None, None, 65.9047602340059, None, None, 109.934556728024, None, 108.228359757016, 80.0632458010359, None, 92.8650569100313]"
C1COC2(CC[C@@H]3O[C@@H]32)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.1959952110272, None, 97.5933372250072, None, None, None]"
CCCCCNC(C)C,"[89.2204846379944, 87.3831382859962, 87.8217670769946, 79.7049381619775, 82.7339241049634, 81.6753164219965, 81.6081729590234, None, 100.132238639018, None, None, 97.0737597729992, None, 96.205287317016, None, 97.4107321060045, None, 89.7513572520096, None, 93.4304425190306, 89.5304740839965, None, None, None, None, None, None]"
CCCCCCCNC,"[89.2060519310309, 87.4948348879996, 87.8104719150231, 87.5858236929839, 87.6868526420142, 80.4930894659851, 82.7885173880395, 82.4044818800104, 100.09521560804, None, None, 97.0549345030111, None, 97.2576199100344, None, 97.2268719690407, None, 97.1754162310279, None, 97.3166057560282, None, 90.1881035160127, None, 92.9140026120504, 91.3358174770399, None, None]"
CC(C)(O)c1ncc[nH]1,"[None, None, 87.029223209998, 105.262752223012, None, None, None, None, None, None, None, None, None, None, None, None, 115.616023214019, 119.109365817009, None]"
NCCNCCNC(=O)O,"[87.7169730740451, 75.5564761630001, 90.0889570939776, None, None, None, 105.535091129003, None, 111.359002158066, 99.6616068890644, None, 90.4152617740098, None, 90.5401360650513, None, 94.9753696770537, 88.314361642035, None, 91.2272584200286, None, 107.18732232604, 111.714172252025]"
CC[C@H](C)/C(C)=N\OC,"[89.6427981949983, None, None, None, 97.4465001189856, None, 52.5959218530066, 63.6909084819595, None, None, None, 96.6577213060152, None, None, 100.225737479996, None, None, 88.3388344930089, None, None, 96.2015222630256, None, None]"
C/C=C/CC(C)(C)C,"[101.377216494978, None, 100.260877983978, 71.0848470289826, 86.7060560749936, None, None, 86.4123818629859, None, None, 106.369050590002, 105.657455384015, 85.8018156059937, None, 100.336806573001, None, None, None, None, None, None, None, None]"
C1=C[C@@H]2CC2=CCCC1,"[None, None, None, None, None, None, None, None, None, None, 104.92075981802, 104.785217874005, None, 97.0662296650182, None, 106.048393491026, 84.1991576200093, None, 95.4654542060291, None, 82.0154262999939, None]"
C=C1C=C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 110.368792956033, None, 113.246549230009, 111.88987477201, None, 98.5948415890112, None, 98.1719005230089, None, None]"
C=C1C=CCCCC=C1,"[None, None, None, None, None, None, None, None, None, 111.232245340029, None, 105.39076405901, 104.87432415203, 85.3267912930159, None, 101.171393543034, None, None, None, None, None]"
OC1(C[C@@H]2CO2)CCCC1,"[96.3452218239838, 84.148329390995, None, None, None, None, None, None, None, None, None, 104.727487046008, 96.6294834010152, None, None, 103.631228822994, None, None, None, None, None, None, None, None, None]"
O=C=C1C=CC=NC1=O,"[None, None, None, None, None, None, None, None, None, 110.020525461021, 114.305784422045, 101.006358676022]"
O=C1C=C[C@H](C(=O)O)N=N1,"[None, None, None, None, None, None, None, None, None, None, 111.057170329043, 106.02894071204, None, 112.368664139014]"
CC1(ON=O)CCCCC1,"[None, 62.1867694089761, 40.5257862379831, None, None, None, None, None, None, None, 101.086679827998, None, None, None, None, None, None, 97.5751394640175, None, None, None, None, None]"
CC[C@@H]1CCC=C1CO,"[None, None, None, None, None, None, 101.261754839019, 81.965853089012, None, 99.8285242830354, None, None, 97.5989848060286, None, None, 95.2470810740454, None, 83.9010908450485, None, 112.184804002014, 81.3295589630134, None, 103.373950133037]"
CC[C@@H]1CCC=C1C=O,"[89.8235207870414, None, None, None, None, None, 101.353998662036, None, None, 99.4714716620451, None, None, 97.0888199890325, None, None, 95.1447971070183, None, 78.2127217600353, None, 112.416354823036, 89.6183253440244]"
CC(=O)NN(C)C(C)=O,"[90.5884542580363, None, 76.5203299869565, 81.8278011090396, 71.4682550280133, 81.2021746360496, 89.5097662870488, None, 96.5466522130459, None, None, 89.8517586920414, 93.8082029370399, None, None, 96.9244126310553, None, None]"
CC(C)=C1C2C=CC1C=C2,"[97.7602546189781, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.946608216014, None, None, None, None, None]"
CC(=O)N(CC#N)CC#N,"[89.0102691229901, None, 94.6754203750262, None, None, None, None, None, None, 98.1831956850161, None, None, 84.5072645390162, None, None, None]"
C[C@H](CO)OC(N)=O,"[None, None, 97.9968255120229, None, 101.652692946031, 108.084660196022, None, 102.822369722039, None, None, None, 95.740930657047, None, 104.808435707018, 114.017757791023, None]"
C#C[C@](C)(O)C(N)=O,"[None, None, None, None, None, 102.88637564002, None, 131.798852815003, 102.516145329991, None, None, 105.321110560008, 114.143259590992, None]"
NN1C[C@@H]1C(=O)O,"[66.4255927040107, None, None, None, None, 111.599965613993, None, 87.0511860250139, None, 106.508985097041, None, None, None]"
NC[C@@H]1C[C@@H]1C(=O)O,"[82.8970764450151, None, None, None, None, None, 109.110009902001, None, 101.251714695009, None, 88.9104951919924, None, None, 107.939078107997, None, None, None]"
CC(=O)N[C@H](C)CN,"[89.2907656459954, None, 99.6013660250025, None, None, None, 89.7526122700421, 97.3448436610282, None, None, 108.14803860504, None, 102.531205546025, None, None, 92.7131997320223, None, 99.0259402720285, None]"
C=CCCNNC(C)=O,"[None, 99.1577171619455, 71.6960407950089, 68.7373358600239, 77.8211561440252, 80.5589779110328, 90.8557730920034, None, 109.645902588039, None, 106.231626119027, 83.8954432640271, None, 94.1997685530501, None, 80.380765355019, 78.2208793770504, 97.5864346260246, None, None]"
CCOC(=O)NCCN,"[89.8486211470137, 93.1681437569794, 100.788613053001, None, 103.377715186992, None, None, None, 101.420514615975, None, None, 95.9448710820315, None, 107.383732643008, 90.5514312270228, None, 89.1125530900173, None, 98.0495362679968, None]"
O=C/C=N/O,"[None, 94.1125448019849, None, 66.0597549570069, 91.7324031650017, None, 80.5621154559892]"
CC(C)(C)C(=O)NCCO,"[79.7883968589808, None, None, 85.781735317973, None, 97.1591009969978, 99.5524203230191, None, None, 99.5612054490326, None, None, None, None, None, None, None, None, 106.51337766003, None, None, 91.0339856480172, None, 103.816343978026]"
c1cc2c(cn1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 106.288729438026, 111.773785607017, 105.346210920016, 85.8670765420073, None, 97.3034280670257, None, 97.1898489380272, None, 86.1958912580332, None]"
CC(C)(C=O)N1CCCC1,"[60.1975658789689, None, 74.1828589619725, None, 62.299721029012, None, None, None, None, None, None, None, None, None, None, None, None, 88.7034172220158, None, 96.2134449339954, None, None, None, None, None]"
CCC#CC(C)C,"[78.6588806590146, 123.306146009008, None, 121.375300815996, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/CN/N=C/CCC,"[100.961805537028, None, 92.401327759025, 60.4171940290208, 62.2193998770364, None, None, 70.1078155159881, 89.5900874389887, 87.0474209710234, None, None, 106.467569503038, 108.168746402024, 77.2350627380424, None, 85.5828149650472, 99.7155726630352, 80.5778031810209, None, 97.3203708100186, None, 100.32927646502, None, None]"
C/C=C/CN(N)C/C=C/C,"[102.041121016978, None, 92.576402770011, 50.8414066889776, 64.6359370359991, None, None, None, None, 86.9194091350256, None, None, 106.674647473015, 107.845579267019, 77.7910357120299, None, 79.7771016970093, None, None, None, None, None, None, None, None]"
C/C=C/C=C=O,"[102.442726776963, None, None, None, None, 82.6774482949989, None, None, 107.915232766022, 104.656578529009, 93.3858893800004]"
C/C=C/CNN,"[101.657085508984, None, 92.7803431949955, 53.2573163389775, 67.9780499700148, 87.0066328860194, None, None, 106.337675140009, 108.033831967007, 78.4361149640063, None, 78.8571735030134, 80.1335268090012, None]"
C=C[C@H](C)N/N=C(/C)CC,"[None, None, None, None, 61.4663890770114, None, 92.9955787819871, 90.7898846468844, 72.6260091329795, 109.411214222026, None, 107.622186063012, None, 101.199003939, None, None, 83.8251622560261, 84.8392167999985, None, None, 82.3988342990246, None, 98.923028796003, None, None]"
COC(=O)CC(=O)CC=O,"[96.415502832056, 101.583666955991, None, 87.6768124980038, None, None, 78.9293370379738, 77.7759754960322, None, 98.8031745770202, None, None, 93.3275310430051, None, 89.2794704838812, None, 88.6732967901275]"
C=C[C@@H]1C[C@@H]1C(=O)O,"[None, None, None, None, None, None, 109.403684114009, None, 109.676650529033, None, 105.510618278029, None, 107.977983666041, None, None, 110.979986722024]"
CNC(=O)C[C@H](C)O,"[96.2410553299971, 100.084547954995, None, 90.0456589730156, None, None, None, 92.1465591050261, None, None, 106.869802772021, 95.2746914700114, None, None, 99.4363311580268, None, None, 104.859263936032]"
C1=CCC2=NC=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, 111.049640220991, 110.375695555016, 66.8121382479979, None, 112.418237349995, 111.008852136023]"
C=C(C)CCC(=O)C(C)C,"[None, 98.2390439859821, 96.5504172670008, 70.5094212760086, 82.5488089500027, None, 81.7769728799895, 79.0485637479939, None, 110.609756411996, None, 87.4998549600226, None, None, 86.1877336410181, None, 88.7548729599929, None, 85.791775462019, None, None, None, None, None, None]"
CCn1ccc(=N)cc1,"[82.191128820014, 66.7738601989875, None, None, None, None, None, None, None, 101.109897661011, None, None, 89.9935757260044, None, 111.51462439003, 113.299259986018, 92.9478880980361, None, None]"
CC(C)C(=O)CC(C)(C)O,"[78.7172389959743, None, 83.3526479790064, None, 85.649330919022, 80.6600068599917, 87.1321346859879, None, 98.096599442985, None, None, None, 85.3405964910167, None, None, None, 93.4147547939989, None, None, None, None, None, None, None, 106.87419533501]"
COC(=O)[C@@H]1CC=CC1=O,"[93.5666119720435, 101.989037770002, None, None, None, None, None, None, None, None, 99.6766671050264, None, None, None, 84.8310591830191, None, 111.741782648027, 115.634848484007]"
C=C(C)[C@H](C)C(=O)O,"[None, 99.008997529, None, None, None, None, 109.790229657996, 110.455389198029, None, 87.487932289017, None, None, None, 99.7438105679996, None, None, 112.106365376998]"
C1=C[C@@H]2COC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 107.707527287011, None, None, 92.3166140439891, None, 91.5190501050053, None, None, 96.4387206649974, None, 82.9460221469986, None]"
O=C(C1CCCC1)N1CC1,"[None, 84.6917521850141, None, None, None, None, 84.6227261950457, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.758613150029, None, None, None]"
COC(=O)C1=CCCC1=O,"[92.5889529499793, None, None, 107.98425875599, None, None, None, None, None, None, None, None, None, 113.006840792043, 81.3232838730292, None, 91.4995973260187, None]"
COC(=O)/C=C1/CCCN1,"[None, None, None, 119.002689286993, None, None, None, None, None, None, None, None, None, 117.414464008008, None, None, 96.7342774040003, None, None, None, 98.7724266360265]"
CC1=CC[C@H](C=O)[C@H](C)C1,"[101.061579468025, None, None, None, None, None, None, None, None, None, 88.3664448890105, None, None, 108.591059959027, 82.8343255449952, None, None, 86.4280695880177, None, 100.458543319014, None, None, 85.6932565490181, None]"
C=C1COc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 110.778556332998, None, 77.0148070790278, None, 113.699610728006, 110.982496758018, 112.021651661998, 111.566707637005]"
CCN1C(=O)N[C@H](C)C1=O,"[85.9398675859662, 110.649916988001, None, None, None, None, None, None, None, None, 101.997195387017, None, None, 95.0261979060324, None, 106.970204212018, None, 101.624455041031, None, None]"
CC[C@@H]1NC(=O)N(C)C1=O,"[91.027083048999, None, None, None, None, None, 110.349340177011, None, None, None, 99.8981777820022, None, None, 97.505485965015, None, None, 106.751831079998, 94.7908820309844, None, None]"
C1CCONC1,"[None, None, None, None, None, None, 98.9198912510466, None, 99.6365065290208, None, 96.1149260210302, None, 87.0825614749704, 97.0787798450222, None]"
CCCCC(=N)CCCC,"[89.384264487009, 86.3144904589834, 78.9789102489914, 85.8049531509858, None, None, None, None, None, 99.3685601860196, None, None, 97.1666311050144, None, 95.7766986699924, None, 86.5491788249973, None, 88.9217903539995, None, None, None, None, None, None, None, None, None]"
CC(C)(C)NC#N,"[84.6904971669816, None, None, 80.6280039010012, None, None, 101.508365876003, None, None, None, None, None, None, None, None, 92.8606643470067]"
COC#CC(C)(C)O,"[None, 114.042230641997, None, 109.182800946031, 74.0353943470238, None, None, 98.7975269960345, None, None, None, None, None, None, None, None, 105.511245787027]"
CCOC#C[C@H](C)O,"[91.55732815398, 52.5344259709835, 115.018007136995, None, None, None, None, None, None, None, 96.7844781240162, None, None, 102.460297029025, None, None, None]"
C#COC(C)C,"[None, 117.533063208959, 56.2618294309895, None, None, 122.844299384997, 95.9567937530014, None, None, None, None, None, None]"
C#CCCOC,"[None, 125.469797041002, 76.0710335430207, 86.772572029004, 85.4918261599916, 131.653898236012, 89.5449067910314, None, 94.7651541620137, None, None, None, None]"
C=C=CCOCCCC,"[None, None, None, 73.9626033030292, 85.3713444319747, 85.8482512719834, 88.4398634420035, 88.9795211819964, 90.0613466980117, None, 89.7670449770056, 82.2670574090363, None, 93.6161851830253, None, 98.2509666570233, None, 96.823383682025, None, None, None, None]"
C=C=CCOC,"[None, None, None, 72.6360492770612, 84.2129628180101, None, None, None, 82.4095019520334, None, 95.4679642420228, None, None]"
CCOC#CCOCC,"[91.4983423080219, 51.9157020970118, None, None, 109.573739053043, 71.4255844160497, 85.5451644250353, 87.4622044200106, 101.775684710077, None, None, 96.7788305430661, None, 81.7700702810426, None, 93.641285543069, None, None, None, None]"
CC(=O)OCCCO,"[98.6939880110462, None, 103.517022184997, 97.2136942800026, 92.7696755420224, 90.8607931640264, 99.0466480690119, 97.2601299460281, None, None, 100.594712772027, None, 99.3541274790203, None, 97.1321181100302, None, None]"
O=C1C[C@H](CO)CO1,"[None, None, None, None, None, None, None, None, 94.7086783520136, None, None, 93.8866415620202, None, 105.818097688001, 95.9178881950283, None]"
N#CC1=COC(=O)C1,"[None, None, None, None, None, None, None, None, 116.821468003043, 79.1583778230376, None]"
C/C=C/C(=O)/C(C)=C/C,"[103.343202191972, None, 94.108152238996, None, 91.9306960090361, None, None, 99.2436858949782, 83.9977272310185, None, None, 107.096961030019, 107.022287459029, 87.9315811520383, None, None, None, 83.3244100740063, None, None]"
O=C(O)[C@H](O)[C@H](O)C(O)O,"[None, 110.771026225052, None, None, None, None, None, 103.395912948053, None, None, None, 106.75183108007, None, 117.003445613012, 94.5630962640245, None, None]"
CCOC(C)(C)C(C)=O,"[87.2319086170213, 84.711204963965, 75.0921195029954, None, None, 77.9887010469589, 84.8906725380112, None, 100.966825609015, None, None, 93.2949005750161, None, None, None, None, None, None, None, 93.9017017780179, None, None]"
C[C@H](O)[C@]1(C)CO1,"[None, None, None, None, None, None, None, 101.106760116018, None, None, None, 105.814332634047, 98.7466987670201, None, None, 102.916496072015, None]"
C=Cc1cncc(CC)c1,"[None, 115.398905099961, None, None, None, None, None, 79.1709280029703, None, None, 109.008353444008, None, 101.699128612021, 106.152559985013, 105.720833792997, 87.4929523610043, None, 100.21381480899, None, None, 109.406821659001]"
CCn1[nH]c(=O)nc1C,"[None, 63.605567257961, None, None, None, None, None, 108.651300822982, None, 100.661856235036, None, None, None, None, 79.5675136910034, 94.7864894680312, None, None]"
CC(C)n1cnc(=O)[nH]1,"[None, None, 62.9309950829876, None, None, None, None, None, None, None, None, None, 89.0579598070124, None, None, None, 110.894017988991, 79.2041859799933]"
C#CCCOCCO,"[None, 125.22255849502, 76.187122708013, 87.3956884660002, 88.5195570850163, None, 97.3981819260005, 131.785047617038, 89.4570555310392, None, 95.0563183380277, None, 95.9097305780489, None, None, None, 106.37595318902]"
OCC#CCCO,"[82.4358573300025, 122.042970391986, None, 126.440553464013, None, 98.395921236014, 103.979496318006, 82.3285532910237, None, 89.8737215070217, None, 94.4626948240283, None, 104.154571329028]"
C1CC2(CCN1)CN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8053147380193, 104.276308075006, None, 93.7027814250207]"
CCCC[C@@H]1CCO[C@H]1C,"[89.32339611402, 87.3467427640168, 87.3931784300066, None, None, None, None, None, None, None, 100.147926364049, None, None, 96.64391610805, None, 97.1001151510397, None, 97.0492869220253, None, None, 96.5861852800175, None, 91.9037131220329, None, None, 100.958667992, None, None]"
CC[C@@H]1OC(=O)CC1=O,"[90.4704825660488, None, None, None, None, None, None, None, None, 100.124081022038, None, None, 97.7376642950352, None, None, 91.3119721350287, None]"
CC(C)=C=CC(C)C,"[None, None, None, None, None, 76.3483925209982, None, 89.777085121016, None, None, None, None, None, None, 82.9002139900072, None, None, None, None, None, None]"
c1cc2nnccn2c1,"[None, None, None, None, None, None, None, None, None, None, 117.36740083302, 119.547367099009, 112.192961619029, 111.744292684021, 118.757960777005]"
CO[C@]1(C)CCC/C1=N\O,"[84.9164004070176, None, None, None, None, None, None, None, 62.1547664500212, None, 94.7180909870255, None, None, 100.716449518041, None, None, 99.194112684032, None, 97.3781016380156, None, 85.8513888170112, None, 82.812362730015]"
C=C[C@H](C)CCCCCO,"[None, None, None, None, 88.5195570849806, 86.1776934969721, 87.7508585599952, 85.4629607459931, None, 109.448237253003, None, 105.629844988013, None, 100.560199777007, None, None, 97.4013194710283, None, 96.5284544520205, None, 95.7377931120192, None, 97.1158028760001, None, 93.1537110500159, None, 103.377087678029]"
CC(C)(C)N1CC(CN)C1,"[80.0820710710241, None, None, 78.8226605079935, None, None, 83.9475265110026, 85.9072371180129, None, None, 100.852618971018, None, None, None, None, None, None, None, None, None, None, 98.9493841740078, 89.8028129900223, None, 98.6927329930137, None, None, None]"
CC(C)(C)N1CC(CO)C1,"[80.2427133749752, None, None, 79.0655064909511, None, None, 88.2327854719913, 93.9424898629862, None, None, 100.854501498013, None, None, None, None, None, None, None, None, None, None, 99.0836710999898, 93.3124708270074, None, 103.864662171011, None, None]"
CC(C)C/C=C/C=O,"[88.4957117430408, None, 70.545816797988, 102.427666560965, None, 98.4944401489793, None, None, None, None, 95.4453739180085, None, None, None, 81.0365122600042, None, 106.441841633996, 111.472581287029, None]"
CCOC(CC)CC,"[86.633265030999, 85.0117817749908, 85.6989041300038, 83.7743340270118, None, None, None, 101.228496862032, None, None, 92.3090839360082, None, 94.6980106989335, None, None, None, None, None, None, None, None, None, None]"
Nc1[nH]cnc(=O)c1N=O,"[119.620158142968, None, None, None, None, None, None, None, None, None, 74.8260556869894, None, 74.310870798006, 102.765266403004]"
OCC12CCC1(CO)CC2,"[97.7470769300114, None, None, None, None, None, None, None, None, None, None, 103.65946672803, 90.5144081960092, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CC[C@H](CCO)C1=O,"[98.0156507819754, None, None, None, None, 89.7708100309961, 98.0043556200039, None, None, None, 92.5255745410323, None, None, 91.9721116030029, None, 97.0015962380031, None, None, 97.3467261880234, None, 90.7064259500238, None, 106.61189657303]"
CN1CC[C@H](CCO)C1,"[78.304338074018, None, None, None, None, 86.0967448359981, 94.5474085389928, None, None, 90.3612960000034, None, None, 88.9883063080099, None, 91.3446026030177, None, None, 98.2151986440066, None, 93.6117926200364, None, 102.485397389033, 89.1790690440277, None]"
C[C@@H]1CC(C)(C)C(=O)O1,"[None, None, None, 80.4096307690531, None, None, None, None, None, 101.810197705026, None, None, None, 98.1900982839987, None, None, None, None, None, None, None]"
N/N=C(\N)NO,"[70.1373084390207, None, 106.406073621015, 83.3106048760055, 42.1158940439991, 79.0485637480295, None, 79.878758155038, None, 72.3624553530385, 66.2492626750279]"
CC1=CC=C(C=O)CC1,"[None, None, None, None, None, None, None, None, None, 79.35918070303, None, None, 111.066582964019, 110.292864367011, None, 77.997486173008, None, None, None]"
CC[C@H](N)NCCCN,"[89.1119255810188, None, None, None, 82.1923838380108, 79.7124682699941, 81.2134697980211, 86.409871827028, 99.6503117270216, None, None, 96.8936646900259, None, None, 99.2254881340241, None, 92.282728558039, 89.2775879570286, None, 98.1398975640184, None, 90.1410403410245, None, 97.5989848060286, None]"
C[C@H](CO)C(C)(C)C,"[None, None, 93.8778564360067, None, 82.9704949979725, None, None, 98.3877636190346, None, None, None, 92.6529588680317, None, 101.846593227005, 99.952771065007, None, None, None, None, None, None, None, None]"
CCc1cc(O)cc(=O)o1,"[77.576427634001, 104.495308715988, None, None, 115.772272955017, None, None, None, None, None, 101.14441065603, None, None, None, None, 117.247546614037, 90.740938945008, 116.245414741035]"
CCN(CC#N)C(C)=O,"[83.5107802470708, None, None, None, None, 92.7364175651064, 87.6328868680791, None, 100.432815450115, None, None, 91.970856585113, None, 81.8121133841148, None, 97.7840999611319, None, None]"
CN(C=O)CC#N,"[98.0627139569992, 96.3514969140393, None, 86.8014374430381, None, None, 94.4030814690361, None, None, 94.1119172930222, 82.6969010740212, None]"
CCC(=O)NCC#N,"[86.9972202510075, 89.8172456969146, None, 98.5239330720119, 87.0781689120171, None, None, 100.673151397007, None, None, None, None, None, 82.7897724060007, None]"
C=Cc1cc(=O)[nH]c(=O)[nH]1,"[None, 116.97583521701, None, None, None, None, None, None, None, None, None, None, 102.877590514006, 117.889488321022, None, 101.976487589998]"
CO[C@H](C#N)N1CCCC1,"[86.5981245269807, None, None, None, None, None, None, None, None, None, 96.5096291820324, None, None, None, 90.7679218320112, None, 95.8331744800281, None, None, None, None, None]"
CCN(CC)[C@H](C#N)OC,"[83.253501557007, 81.6113105039798, None, None, None, None, None, None, 87.1854729509959, 99.0573157220207, None, None, 91.7449533450057, None, None, None, None, None, None, None, 96.4782537320046, None, None]"
C=C1O[C@@H]1c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, None, 111.667109077037, None, None, 111.513996881031, 111.317586564028, 111.389750099024, None, None]"
CC1=C(CON)N(C)CO1,"[102.937831377961, None, None, None, 55.7937077169943, None, 55.0971727269694, None, None, None, 80.7961763130046, None, None, None, None, 82.2337994320133, None, 90.7057984409897, None, None, 86.4155194080137, None]"
NOCc1cnccn1,"[56.0133358670462, 46.3503247760092, None, None, None, None, None, None, None, 83.3187624930206, None, 82.530611189013, None, 107.440208453044, 106.935691217033, 106.635114406043]"
COC(=O)C(C)=C=O,"[93.8979367240274, None, None, None, None, None, None, 98.2371614590225, None, None, 93.7906326850486, None, None]"
N=C[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, 91.2084331500048, 99.574383138035, None, 99.7274953340051, None, 98.1737830500042, None, 98.8922808550093, None, 96.332044135017, None, 94.6986382080033]"
C=C1CCOCC1,"[None, None, None, None, None, None, None, 110.450369126077, None, 86.574906694075, None, 95.3267747170582, None, None, None, None, None]"
CCOC(=O)[C@@H]1CCNO1,"[90.5671189519831, None, 100.480506133994, None, None, None, None, None, None, None, 101.554174032995, None, None, 96.2862359780257, None, None, 102.912731017989, None, 97.305310594021, None, 81.1839768749886]"
O=C(O)[C@@H]1CCNO1,"[None, 110.447231580978, None, None, None, None, None, None, None, None, 99.024685253996, None, 96.765025344994, None, 81.3138712380173]"
CCC(CC)OC,"[None, 83.8565377059826, None, None, 85.5740298389981, 83.7379385049967, None, None, None, None, None, None, None, None, None, None, None, 94.5292107780387, None, None]"
C=CCC[C@H](O)CO,"[None, 98.6230794939756, 75.6167170269907, None, None, None, 97.558824230023, 109.539226058023, None, 105.890261223033, 82.8537783240174, None, 97.1634935600223, None, None, 104.804670653028, 94.1934934630302, None, 103.062705669038]"
C/C=C1/OC(=O)C(O)=C1C,"[103.070235777019, None, None, None, None, None, 121.99904476199, None, 109.863648210989, None, 78.2936704210093, None, None, 106.805169345006, 83.8270447830214, 86.8265378030104, None, None]"
C=CCC[C@](C)(O)CC,"[None, 98.3444654980013, 74.7400869539568, None, None, None, None, 89.5103937959759, 109.504713063003, None, 105.951129595987, 82.6297576110123, None, 96.3809898370005, None, 100.446620648009, None, None, 104.125705914994, 96.9011947980069, None, 99.4068382349943, None, None]"
CCCN1CCC[C@@H]1CN,"[91.222865857004, 81.2197448880053, 78.7053163250044, None, None, None, None, None, 87.9378562420225, None, 101.669008180026, None, None, 99.1150465500176, None, 93.9926905830378, None, 91.8961830140162, None, 97.9215244320347, None, 95.4560415710172, None, None, 88.8935524490351, None, 100.553297178025, None]"
CCC(C)=C=O,"[78.276100169018, None, None, None, None, 100.006109330015, None, None, None, None, 89.0014839970123, None, None]"
N/N=C1/CCCC/C1=N/N,"[64.845525042005, None, None, None, None, None, None, None, None, None, 87.982409381017, None, 85.2715705010126, None, 98.0470262320032, None, None, None, None, None, None, None]"
CCOCCCCOC,"[87.2701866659604, 86.9131340450058, 87.0060053769853, 86.4525424390272, 90.6643828469873, 86.5862018559751, 86.8704634329352, 85.6455658649958, 101.22473180797, None, None, 93.5678669900403, None, 94.607649403019, None, 98.9487566650094, None, 98.7573664200289, None, 94.73440622102, None, 95.1065190579723, None, None]"
c1cc2[nH]ncc2nn1,"[None, None, None, None, None, None, None, None, None, None, 108.936817418046, 111.795120913035, 104.48903362604, 116.456885274036]"
CNC(=O)N1CCCCC1,"[90.3562759280518, 92.1522066860119, None, None, None, None, None, None, None, None, 93.6952513170397, None, None, 100.432187941045, 90.0745243870141, None, 99.6327414750303, None, 97.3417061160361, None, None, None, None, None]"
CNC(=O)N1CCCC1,"[91.4406114799893, 94.7080508430152, None, 90.5213107950275, None, None, None, None, None, None, None, None, 101.21531917303, 89.5725171870331, None, 97.6259676930318, None, None, None, None, None]"
CCOC(C)=C(C)C,"[86.9394894229749, 54.9189601709913, 95.0180402889816, 96.8353063529592, None, 99.2945141239568, None, 101.329525811027, None, None, 92.9999713450117, None, 85.9216698250121, None, None, 84.863689651008, None, None, None, None, None]"
CC(C)=CCOC(N)=O,"[None, None, None, None, 77.3731147180149, 100.806183305028, 106.428036436031, None, 87.4967174150662, None, None, None, None, None, 107.960413414014, None, None, 113.013115882027, None]"
CC1=C(N)CCCC1=O,"[105.830020359007, None, 107.932175509014, None, None, None, None, None, None, 88.9832862359869, None, None, 89.9477675690131, None, 86.4186569530058, None, 97.4935632940094, None, 92.249470581016, None]"
C[C@@H]1[C@H](O)CCN1C(=O)O,"[None, None, None, None, None, None, 100.046897414948, None, 109.373563682014, None, 101.160098380991, None, None, None, None, 103.152439456026, 98.2741844900004, None, 90.8262801689709, None, 110.882095317986]"
CN(CCC#N)CC(=O)O,"[78.6770784200043, 78.3319484700196, 74.9565775589809, None, None, 72.3681029339886, 84.856159543027, None, 108.403434768002, 94.4262993020488, None, None, 92.3875225610241, None, 91.4023334310146, None, 88.2114501660451, None, None]"
CC/C=C/C(C)=C/CC,"[71.1356752580326, 98.9023209989839, None, 111.83339896201, 98.2541042019797, None, 99.1024963699779, 69.1489817639834, 100.363789460004, None, None, 79.0153057710065, None, 105.926029236014, 107.510489461009, 89.5900874390244, None, None, None, 77.2451028820171, None, 100.407715090036, None, None]"
Cn1ccc(C=O)c1,"[86.151338119003, None, None, None, 107.612773428, None, None, None, 93.2685451970113, None, None, None, 118.146767011014, 88.9763836370044, 118.185672569023]"
N#C[C@@H]1OC12CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8468508610449, None, None, None, None, None]"
Cn1cc(C=O)cc1C=O,"[90.1284901609848, None, None, 106.542243073992, None, None, None, None, None, None, 94.2035336070406, None, None, 117.800382043033, 89.7971654090366, 118.064563332043, 91.2856167570239]"
C=CC[C@@H]1CC1(C)C,"[None, 96.0979832780016, None, None, None, 95.1510721969668, None, None, 109.52855840505, None, 105.742169099015, 81.4745135420398, None, None, 107.559435163028, None, None, None, None, None, None, None]"
CC(C)C(=O)CO,"[78.9293370380452, None, 84.9101253169978, None, 82.6096773230274, 91.4462590610107, None, None, None, 85.0977505080235, None, None, None, 78.4700004500278, None, 105.390764059046]"
CCC[C@H](O)CN(C)N=O,"[89.4106198650138, 89.3139834789724, None, None, None, 71.6514876559787, 70.0055315489967, 44.5688267249769, None, 100.11717842302, None, None, 97.2557373830035, None, 98.7165783350249, None, None, 105.112777571999, 89.9258047539972, None, 90.2326566550072, None, None]"
CC(C)(C)[C@H](CO)CCO,"[84.1138163960108, None, None, None, None, 96.143791434993, None, 86.2297767439833, 97.0455218679992, 99.3076918129949, None, None, None, None, None, None, None, None, None, 91.5818010049895, None, 103.738532862008, 96.1387713630056, None, 92.8292888970145, None, 104.699876650007]"
N#CNC1=NCCCN1,"[None, None, 95.0494157390094, None, None, None, None, None, None, 93.1204530729928, 85.771067665, None, 98.9795046060031, None, 91.1023841290229, None, 97.021676525988]"
CC(=O)OCC1CC1,"[94.5392509220134, None, 101.069109576006, None, 97.1371381819819, None, None, None, 97.2331470589892, None, None, 95.3217546449996, None, 105.884613642012, None, None, None, None]"
NC(=O)C[C@H](N)CO,"[103.59671582801, None, 89.9057244660122, None, None, None, 100.073252792988, 114.706762673032, None, 95.4918095839982, None, None, 102.531205546025, None, 94.3240153350217, None, 104.965312957014]"
O=c1cn[nH]cn1,"[None, None, None, None, None, None, None, 108.73915208301, 99.7042775009924, 102.373073277996]"
O=CC1C=C1,"[None, 88.3212642409997, None, None, None, None, 88.903592592992, None, None]"
CCO[C@@H]1CCOCOC1,"[86.6596204089681, 87.8669477249518, None, None, None, None, None, None, None, None, 100.915997380001, None, None, 92.9980888180164, None, None, 98.4869100409983, None, 94.8950485250068, None, 94.9439942269902, None, 95.6260965100159, None]"
CN(C)[C@@H]1CCCCO1,"[81.5642473290273, None, None, None, None, None, None, None, None, 92.7878733030121, None, None, None, None, None, None, 97.7790798890019, None, 97.619692603012, None, 98.7686615820004, None, 94.2418116560152, None]"
C[C@@H]1CCCC[C@]1(O)CN,"[None, None, None, None, None, None, None, None, 88.3438545649962, None, 99.0240577449976, None, None, None, 98.2415540220114, None, 97.0957225880151, None, 97.5500391040095, None, 97.7552345469908, None, 105.218826593016, 91.1500748130095, None, 98.6293545839954, None]"
C[C@](N)(C#N)C1CC1,"[None, None, None, None, None, None, None, None, 102.523675438008, None, None, 101.239792024004, None, 106.472589575026, None, None, None, None]"
C=CCO[C@H](C)C=C,"[None, 95.4962021470228, 72.168555071993, None, None, None, None, 109.613899629049, None, 106.201505687032, 79.2888996950291, None, None, 101.61692493305, None, None, 107.39942036804, 109.401174078051, None]"
C=C[C@H](C)OCCCC,"[None, None, None, None, 86.8572857440041, 85.4290752600073, 88.2986739170033, 88.8515093460343, 109.371681155018, None, 107.247563190031, None, 101.547898943046, None, None, 93.3130983360415, None, 98.2409265130487, None, 96.7549852010193, None, 100.186204413024, None, None]"
COC(=O)C(=O)C(C)(C)O,"[None, None, None, 79.5806913800415, None, 79.9051135330071, 63.527128633052, None, 84.7915261160119, 98.0501637771379, None, None, None, None, None, None, None, None, 107.320354234061]"
O=C1NCC(=O)N2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 109.407449167999, 86.1256102499966, None, 95.0839287340293, None, None, None, None]"
CCC=C=CCCCCC,"[77.7966832930156, None, None, None, None, 76.2950542559902, 88.4367258970114, 87.581431129995, 89.1451835580419, 100.668758834019, None, None, 84.7940361520055, None, None, None, 84.795291170038, None, 97.2406771670058, None, 97.3473536970219, None, 97.011008873015, None, 100.370064550024, None, None]"
CCC#CCCC(C)C,"[None, 123.534559285002, None, 123.648138414, 77.8010758560045, 87.4521642760003, 88.022569956987, None, None, None, None, None, None, 87.4245538800344, None, 98.8715730580259, None, 95.5846809160135, None, None, None, None, None, None]"
CCC=C=CCCCC,"[77.5212068419977, 78.8540359579856, None, None, None, 76.1475896410058, 87.924051043986, 89.0422720820164, 100.425912851025, None, None, 84.9596985280153, None, None, None, 84.7770934090126, None, 97.3341760080195, None, 96.9231576130228, None, 99.7758135270258, None, None]"
CCC=C=CCC(C)C,"[77.6391785340209, None, None, None, None, 74.8643337359998, 88.2032925490301, None, 100.449130684038, None, None, 84.913890371024, None, None, None, 86.8547757080461, None, 95.3217546449282, None, None, None, None, None, None]"
O=C1CC=C[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 111.228480286003, None, None, 80.7258953050394, None, 108.770527533038, 110.163597513016, None, 112.389371936033, 90.7547441430445, None]"
O=C1C=C(C(=O)O)CCC1,"[None, None, None, 102.72259579097, None, None, None, None, None, None, 114.524157554029, 114.211658072033, 82.3542811600301, None, 97.9968255120229, None, 90.3619235090018, None]"
CC1=CCC[C@H](C)CCC1,"[99.0780235189684, None, None, None, None, None, None, None, None, None, 86.7945348440199, None, None, 107.641638841999, 87.0361258090163, None, 96.7562402190161, None, None, 99.9935591500111, None, None, 94.0554414830221, None, 96.3100813200012, None, 90.6003769290062, None]"
C[C@@H]1CN1CO,"[None, None, None, 81.2517478469958, 94.970349604995, None, 98.869690530995, None, None, None, 105.117170135023, None, 93.4147547939989, None, 104.105625627009]"
C#CCNCCC#N,"[None, 115.535702062008, None, 84.2029226740355, 75.3205327790251, None, None, 131.871643859033, 79.6051642310154, None, 94.2706770700137, 91.3358174770399, None, 92.2055449510199, None]"
C1C2CC3CC(CC1N3)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.6475606330175, None]"
C=C=C(C)[C@H](C)O,"[None, None, None, None, None, None, None, None, 89.7055490950182, None, None, None, 101.054676869007, None, None, 104.039737182033]"
CCOc1ccc(C)nn1,"[None, 78.2999455109578, 105.836922958025, None, None, None, 102.179172996986, None, None, None, 101.396669274, None, None, None, None, 112.308423275023, 110.548260529901, 91.2360435460064, None, None]"
C/C(C#N)=N\O,"[None, None, None, None, 66.8384936260026, 88.4963392520392, None, None, None]"
Cc1[nH]ccc1C(=O)O,"[113.609876941019, None, None, None, None, 118.477464254, None, 110.693215108999, None, 87.1999056579951, None, None, 94.8925384890131, 118.474954218042, 118.671992044008, 112.582644708008]"
C=C[C@@H]1CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 109.419371839041, None, 107.434560872022, None, 91.4299438270162, None, 108.891009261019, 119.869906725015]"
O=C1N=C[C@@H]2CCOC2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 99.308319322029, None, 99.1269692210231, None, 96.2291326590272, None]"
OCC(CO)=NO,"[83.0821915999758, 95.7798362149844, None, None, None, 64.8599577490042, 109.771404388008, 76.7387031190115, None, None, None, None, 84.7450904500221]"
Cn1cccc1/C=N/O,"[77.6981643800147, None, None, None, None, None, None, 66.1827467209818, None, None, None, None, 117.540593317011, 117.934668969015, 117.542475844006, None, 88.6080358540069]"
OC/C=N/O,"[81.4732585239716, 97.7583720919829, None, 64.5204753800052, 104.856126391005, 76.0540908000279, None, 105.759111842008, None]"
CCC(=O)OC[C@@H]1CO1,"[86.714213691973, 94.0253210509911, None, 100.868934204977, 91.4675943670282, None, None, None, None, 100.629225767011, None, None, 91.808331754024, None, 98.0727541010096, None, None, 103.678291998018, None]"
CNCC(=O)NN,"[82.2551347379951, None, 83.5923564170075, None, 82.7684371000189, 82.8493857610285, 92.8060710640375, None, None, 92.4439983710242, 83.2058108730204, None, 81.4814161410224, 85.7327896160253, None]"
CN1CCC(=CC#N)CC1,"[82.412011988027, None, None, None, None, None, None, None, None, None, 92.3498720210122, None, None, 91.6665147199897, None, 83.2610316650593, None, 106.566088416039, None, None, None, None]"
C=CC1=NC(C)(C)CCO1,"[None, 111.021402316027, None, None, 70.1693113980112, None, None, None, None, None, 110.33553497901, None, 110.922883403026, None, None, None, None, None, None, 99.2204680620011, None, 93.7002713890271, None]"
COC[C@H](C)N,"[85.1510887730671, 87.5243278110678, None, None, None, 95.3895256170781, None, None, 95.365680275067, None, None, 100.740294860088, None, None, 101.874203623078, None]"
CN[C@H](CCCN)C(=O)O,"[85.0249594639932, None, None, 89.6189528529872, 80.3324471619983, 87.1352722310156, None, None, 109.438197108993, 90.1642581740015, None, None, 95.6800622840223, None, 93.4197748660219, None, 94.2512242910272, None, 88.1330115410291, None, 95.2784565240019, None, None]"
CNCCC[C@H](N)C(=O)O,"[86.6414226480141, 87.0511860250496, 83.7555087570237, 92.2187226400579, None, None, None, None, 112.377449265027, 93.8602861840154, None, None, 94.7827244140407, 90.0349913200425, None, 96.8127160290162, None, 98.8119597030337, None, None, 103.880349896043, None, None]"
CC(=O)NCC(C)(C)O,"[89.7777126299787, None, 97.8951690540299, 100.725862153017, 80.9850565219914, 83.9255636959867, None, None, 97.3711990389973, None, None, 107.337924486017, 93.3752217270273, None, None, None, None, None, None, None, 104.969078011005]"
CCCCC[C@H](O)C(C)=O,"[88.7812283379977, 87.5795486029641, 88.5546975889989, 89.1545961929825, None, None, None, 88.704672239977, None, 100.141023764995, None, None, 96.6376410179946, None, 97.2839752880035, None, 96.4142478139878, None, 97.8926590180005, None, None, 105.873318480005, 95.1134216569905, None, None]"
CC[C@H](C)OC(=O)CO,"[91.1092867280054, None, None, None, 104.244305116016, None, 91.1839602990309, 92.7050421150429, 100.438463031065, None, None, 98.1756655770708, None, None, 101.854123335058, None, None, 82.8562883600824, None, 107.617165991061]"
C=CC1=CC=CC=CC=C1,"[None, 101.739289187991, None, None, None, None, None, None, None, None, 112.467810561013, None, 94.1734131750453, 97.4251648130394, 95.7635209810256, 99.4940619860237, 97.8230055190337, 102.452766921044, 92.997461309018, 102.845587555016]"
OC1=C[C@@H]2CC[C@H]1C2,"[114.957138764006, None, None, None, None, None, None, None, None, 75.8664656090379, 114.32586471003, None, 98.3231301920195, None, 98.3281502640425, None, None, 104.257482805018, None]"
CCN(CC)C(=O)C#N,"[83.2102034359736, None, None, None, None, None, None, None, 100.928547560005, None, None, 91.6966351520206, None, None, None, None, None, None]"
C[C@H](CC=O)C(C)(C)C,"[None, None, 83.2509915209777, None, None, 84.7940361520055, None, None, 99.4921794589928, None, None, None, 87.4452616770177, None, 88.3300493669954, 99.3321646640045, None, None, None, None, None, None, None, None]"
CCCOC(=O)O,"[90.5934743299879, 89.3051983529946, 93.7090565149692, 104.398672330018, None, 112.668613441005, 100.099608171029, None, None, 98.0476537410016, None, 95.502477237007, None, 110.869545138018]"
CCCCC=C(O)O,"[88.8791197420002, 87.7069329299991, None, 102.809819541999, None, 113.878450792983, None, None, None, None, 96.8120885200178, None, 97.4741105150229, None, 83.3300576550277, None, 110.521277643005, None, None]"
CCCCCNCCCC,"[89.3083358979867, 87.4251813889971, 87.7941566810286, 80.4730091780358, 82.4364848390009, 82.4289547310199, 80.5646254920185, 87.5249553199949, 89.2160920750055, 100.189341958052, None, None, 97.08191739005, None, 97.2381671310478, None, 97.3611588950227, None, 90.2445793260484, None, 92.9020799410448, 90.2006536960523, None, 97.4935632940451, None, 96.9921836030268, None, 100.220717408044, None, None]"
O=C[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, None, 89.1018854370085, None, 92.5682451530316, None, 94.8191199360201, 94.4093565590203, None, 99.5825407550144, None]"
C/N=C/C(C)(C)CCC#N,"[76.1758275460058, None, 86.8955637930501, 73.0941308470104, None, 74.2399622810424, 83.5114077560336, None, None, 88.1267364510093, None, None, 96.1205736020159, None, None, None, None, None, None, 98.5822914090429, None, 90.1673957190293, None]"
CC1(C)C=NCCC1,"[73.4204355269713, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9616850080046, 83.5176828459464, None, 96.7869881599385, None, 97.4025744889894, None]"
C#CCC1(O)CCC1,"[None, 127.293965703998, 78.5089060080009, 101.323250721007, None, None, None, None, 131.64699563703, 90.799297282039, None, None, None, None, 98.9067135620442, None, None, None]"
CC[C@H](O)C=O,"[90.8099649350834, None, None, None, None, 100.715822009078, None, None, 97.7069163540771, None, None, 106.910590857061, 91.0622235530886]"
C=C1C[C@@H]2C=CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 110.244546174026, None, 88.2120776750079, None, None, 108.171883947016, 107.802281146021, 83.1631402610211, None, None, 84.8925550650065, None, 99.5455177240008, None]"
O=c1[nH]cc(O)c(=O)n1O,"[None, None, None, None, 118.923623153015, None, None, None, 66.9903508040116, None, 88.6732967900562, 115.772900464051, 85.5219465920226, 87.8192570410009]"
CCOC[C@H](CC)N=C=O,"[88.4888091440226, 87.1465673929871, 88.5120269770353, None, None, None, None, None, None, 101.521543565041, None, None, 94.219848841035, None, 94.3265253710154, None, None, 98.7862318340273, None, 100.466700936029, None, None]"
OCc1cccnn1,"[87.459694384017, 99.3102018489886, None, None, None, None, None, None, 104.11943082501, 78.4449000900198, None, 111.069720509012, 111.385985044998, 109.786464604006]"
OCc1ccc(CO)nn1,"[87.1315071770252, 100.991925969023, None, None, None, None, None, None, None, None, 104.075505195049, 78.4336049280483, None, 111.458776089028, None, None, None, None]"
C[C@]1(C#N)CO1,"[None, None, None, None, None, None, 100.074507811021, None, None, 103.638758931011, None]"
COC1=C(C#N)CC1,"[59.3491737109707, 106.670882418953, None, None, None, None, None, None, None, None, None, 94.5103855080149, None, 87.7257581999873, None]"
O=NN1C=CCC1,"[None, 32.2307447669879, None, None, None, None, None, 117.777791719018, 116.300008024004, 79.7306660310195, None, 89.8084605710081, None]"
CCc1ccnc(C)c1C,"[79.6177144109837, 99.4884144050023, None, None, None, None, 98.3507405879854, None, 101.948249685034, None, 99.6948648659091, None, None, 87.6636348090014, None, 111.876697083007, 105.894026277024, 91.2429461450247, None, None, 89.1702839180142, None, None]"
CC1=NN(C)[C@H](C)N=N1,"[104.409339982991, None, None, 71.133792730966, None, None, None, None, None, 85.0594724590131, None, None, 84.5254623000059, None, None, None, 100.552669669026, None, None]"
CC1=NN[C@H](C)NN1,"[101.21908422702, None, None, None, None, None, None, None, 90.4008290670106, None, None, 85.497473741013, None, 101.381609058002, None, None, 81.2900258960062, 75.030623621008]"
Cc1ncc(C(C)C)[nH]1,"[109.254964481028, None, None, None, 107.797261074034, 75.6537400580399, None, None, None, 89.1476935940355, None, None, 115.196219693044, 83.585453818025, None, None, None, None, None, None, 90.6618728110293]"
CCc1cnc(CC)[nH]1,"[76.108684082997, 109.339050686994, None, None, None, 106.977734319999, 77.6103131199868, None, None, 99.6967473930114, None, None, 85.0952404720298, None, 115.097073271045, 85.3117310770183, None, 99.4162508700062, None, None, 90.3261554960208]"
CCCc1ncc(CC)[nH]1,"[89.2242496920206, 76.5881009589994, 107.929037964022, None, None, None, 109.487770319939, 76.2373234279933, None, None, 99.394288055026, None, None, 96.6865867200493, None, 87.3856483220256, None, 115.402042645024, 85.2671779380594, None, 99.6772946140248, None, None, 90.8940511410495]"
CCCc1ncc(C)[nH]1,"[89.1194556889998, 76.4011032770078, 107.794751038005, None, None, None, 111.510231826969, None, None, 99.2537260390241, None, None, 96.5780276630381, None, 87.2086907840443, None, 115.62167079504, 87.4295739520217, None, None, None]"
COC[C@]1(C)CO1,"[84.4890667779908, 83.4825423419994, None, None, None, None, None, 95.6273515280484, None, None, 95.2069204980398, None, 99.402445672041, None, None, 103.42540587105, None]"
CCc1n[nH]c(=O)o1,"[78.7191215229695, 113.696473182907, None, None, None, None, None, None, None, None, None, 85.9066096090145, None, 95.7296354950042]"
CC(=O)C1=C(O)CCC=C1,"[None, None, 113.148657825971, None, 122.848691948021, None, None, None, None, None, 94.8084522830114, None, None, 82.7521218660244, 79.4100089320087, None, 77.3982150780229, None, None, 108.714051723038]"
CN1NN=N/C1=C/N=O,"[26.3277676040172, None, None, None, None, None, 63.3407584599875, None, None, 87.7972942260207, None, None, 53.0138428470215, None]"
Cn1nnnc1C=O,"[107.440208453008, None, None, None, None, 105.711421158021, None, None, 95.289751686009, None, None, 93.8364408420043]"
N[C@@H]1C[C@H](O)C[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 97.8462233520108, None, None, 99.2637661829988, None, None, None, 99.2876115250099, None, None, 97.873206239014, None, 98.5647211570159, None]"
CC(C)(C)ON,"[87.34548774602, None, None, 58.7310773460331, 57.9755565100145, 101.304425451019, None, None, None, None, None, None, None, None, 81.9489103460191, None]"
CC(=O)CC/C=C(\C)C=O,"[None, None, 84.1495844089561, None, 101.042126689003, None, 104.416870091008, 96.015152089961, None, 95.0155302530236, None, None, 90.6085345460213, None, 79.6980355629949, None, None, 89.1376534499896, None, None, 89.9421199879916]"
O=C(O)CN1CCNCC1,"[None, 110.356870284992, 87.0467934619894, 77.1045408659796, None, None, None, None, None, None, None, 79.4031063329905, None, 93.7441970190232, None, 91.4500241150012, None, 105.251457061005, None, None, None, None]"
CCC(=O)OCC[C@H](C)O,"[86.8014374429668, 97.0863099529675, None, 104.817848341994, 98.0068656559976, 92.9711059309775, None, None, None, 100.690721648999, None, None, 91.7079303139921, None, 100.232640079014, None, 99.3189869750021, None, None, 101.427417214994, None, None, 108.330016215009]"
CNC(=O)C(=O)N(C)C,"[103.222092955028, 101.777567237037, None, 82.3009428950221, None, None, 93.5760246070554, None, 91.1776852090111, None, None, 111.788845823015, 91.4644568220361, None, None, None, None, None]"
C[C@@H]1CC[C@H](C=O)O1,"[None, None, None, None, None, None, None, None, 101.078522211018, None, None, None, 97.8851289100196, None, 96.8265212270171, None, None, 88.5195570850163]"
CC1(C)C#CC(C)(C)CC1,"[79.0592314009669, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4163796870259, None, None, None]"
Cc1nnc(C)c(N)n1,"[103.398422984011, None, None, None, 101.327643284031, None, 109.606369521032, None, None, 92.8430940950154, None, None, 91.4751244750449, None, None, 102.035473436028, None]"
C1=CNCCC1,"[None, None, None, None, None, None, 111.247933065007, 109.630214863008, 84.876239831012, 88.8458617650129, None, 98.3883911279974, None, 80.7760960250018, None]"
C1CC1CCC1CC1,"[None, None, 96.552299793996, None, None, None, None, None, None, None, None, None, None, 104.209164612033, 95.5947210600238, None, None, None, None, None, None, None, None]"
CC(=O)[C@H](O)[C@H](O)C(=O)O,"[87.3141122962062, None, None, None, None, None, None, None, 110.498059810171, 94.6540850692228, None, None, None, 110.586538579161, None, 111.517761935164, None]"
CN(C)C1(O)CC1,"[78.8170129270078, None, 89.5085112690163, 99.5549303590127, None, None, None, 91.313854662024, None, None, None, None, None, 108.087797741014, None, None, None, None]"
CC(=O)[C@H](O)C(=O)O,"[90.0613466980473, None, None, None, None, None, 112.453377854049, 94.2223588770644, None, None, None, 108.565959599055, None]"
NC(=O)C12CC1(C(N)=O)C2,"[103.567850414011, None, 104.895659457976, None, None, None, None, None, None, None, None, 114.172752514024, None, None, None, None, None, None, None]"
O=c1[nH]ncc2cccn12,"[None, None, None, None, None, None, None, None, None, None, None, 101.080404738014, 110.178030220016, 118.297369170991, 117.913961171996, 120.506828360013]"
CN(C)N/C=C1\C=CC=N1,"[64.2230361140071, None, 47.1541638050128, 90.9235440640107, None, None, None, None, None, None, 93.9619426420441, None, None, None, None, None, 69.1696895610381, None, 114.62895155705, 115.59343289004, None]"
COC(=O)[C@H](N)CCN,"[None, 99.3020442320092, None, None, None, None, 81.3333240170039, 85.7171018910292, 97.6843260300272, None, None, None, 100.353121807031, None, 99.1357543470366, None, 88.0319825920345, None, 98.2635168370273, None]"
CCc1cc[nH]c(=O)c1,"[79.3033324020283, 100.618558113931, None, None, None, None, None, None, None, 100.097098135035, None, None, 86.9514120940161, None, 114.668484624021, 111.256090682005, 97.5512941220063, 114.316452075018]"
NN1CCCCCCCC1,"[61.4124233030406, None, None, None, None, None, None, None, None, None, 72.4540716670212, None, 87.5029925050147, None, 91.9244209190163, None, 93.9500199710386, None, 92.3385768590407, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)/C=C/C(=O)O,"[None, None, None, None, None, 107.348592139025, None, None, 100.129728603024, None, None, 97.1835738480073, None, None, 100.695741721022, None, None, 108.178159037035, 111.699739545026, 113.225841433025]"
C1CC1=C(C1CC1)C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.8483635130099, None, None, None, 93.7611397620161, None, None, None, None, None, None, None, None, None]"
C=C(C)/C=C(\C)O,"[None, 88.6168209800204, 110.292864367011, None, 98.8119597030337, 106.703512887013, 111.989648703007, None, 88.8546468910263, None, None, 102.015393148007, 87.1371547580109, None, None, 77.1032858480185]"
COC1=CCC=C(OC)C1,"[66.1720790680087, 102.206783393023, None, None, None, None, None, None, None, None, 97.0869374620373, None, None, 115.83753389103, 74.3660915900449, None, None, None, None, None, 79.9233112940325, None]"
CCC[C@H](O)[C@H](CC)CN,"[89.1251032700212, 88.692122059973, None, None, None, None, 87.8864005040097, None, 88.4448835140265, 99.952771065007, None, None, 97.0361092330229, None, 98.4090989250164, None, None, 104.273798039012, None, 95.9241632850124, None, None, None, None, 90.5043680520346, None, 98.1524477440224, None]"
C=C1CC[C@H](C(=O)OC)C1,"[None, None, None, None, None, None, 100.562709813001, None, None, None, 109.895023661017, None, 83.8232797290309, None, 97.3655514580116, None, None, 98.0137682550158, None, None, 84.6327663390203, None]"
NNc1nnccc1N,"[56.4143141179969, 86.012031120998, None, None, None, None, None, None, None, 77.7954282750188, None, 69.6246335859953, 108.078385106002, 112.170371295015, 88.202665039996, None]"
O=NN1CCN(CO)CC1,"[None, 47.5432193849936, None, None, None, 84.0372602980257, 92.4527834970021, None, None, None, 90.0927221480038, None, 92.959810769006, None, 93.8910341250091, None, 103.74418044303, None, None, None, None]"
COCOCCC(C)(C)O,"[84.3541523430104, 89.4765083099901, 90.1529630119944, 86.4726227270122, 88.913005227986, 86.7041735479983, 83.2924071149801, None, 97.8179854470107, 95.6009961500436, None, None, 96.0603327380253, None, 94.1439202519771, None, 99.3095743400258, None, None, None, None, None, None, None, 110.528180242023]"
C=C(C)C[C@H](C=O)C(C)C,"[None, 98.5942140799771, 95.6555894330128, None, None, None, None, 87.9146384090455, None, 110.439073964034, None, 88.9437531690154, None, None, 85.1849742590173, None, None, 86.3879090120121, 95.5106348540221, None, None, None, None, None, None]"
COCc1cn[nH]c1,"[86.6420501569768, 75.0902369760001, 105.435944706968, None, None, None, None, None, 95.9003179430013, None, None, 85.8357010920151, None, 115.482991305998, 110.69698016299, 118.212027946992]"
CN(C)Cc1ccn[nH]1,"[80.2533810279839, None, 70.3073633779837, 103.373950133037, None, None, None, None, None, 93.0156590700434, None, None, None, None, None, 84.9647186000383, None, 119.072342786032, 115.22634012504, 110.078883798016]"
NCc1cn[nH]c1,"[76.6345366250248, 101.333290865017, None, None, None, None, None, 99.1621097250058, None, 81.9602055080263, None, 114.989769231959, 110.697607672024, 118.235873289003]"
Cc1cc([C@H](C)O)n[nH]1,"[111.257345700002, None, None, None, None, None, None, None, None, 89.9873006360203, None, None, 118.897895284008, None, 102.238786352014, None, None, 105.173018436025, 104.730624591001]"
C=C(OCC)C(C)(C)O,"[None, 102.134619857956, 64.3372427519685, 89.6986464959643, 95.8394495700123, 73.0734230499913, None, 87.2488513599786, 110.524415187997, None, 95.4918095839982, None, 101.547271434012, None, None, None, None, None, None, None, None, 110.066333618012]"
O=C1CCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, 92.0392550660117, None, 99.1859550670169, None, None, None, None, None, None, None, None, None]"
OC1(C2=CCCCC2)CC1,"[92.9704784220148, 104.399299839017, None, None, None, None, None, None, None, None, None, 92.1239687810118, 107.687446999026, 83.025088281013, None, 97.3542562960401, None, 97.3329209900226, None, 85.5934826180203, None, None, None, None, None]"
C=CC/C=C/C(=O)OC,"[None, 83.3833959200357, 88.2716910299644, None, 106.188327997994, None, 100.24205271399, 93.8941716699655, 109.731871321001, None, 106.246058825991, 72.7308031360003, None, 107.162221965997, 112.669240950004, 97.7207215520066, None, None]"
CC1(C)CCC[C@@H]1O,"[84.1558594990116, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8990629250045, None, 94.7613891080232, None, 95.2345308940058, None, None, 102.456531974999]"
C[C@]1(CO)CCC[C@@H]1O,"[None, None, 96.920020067995, None, None, None, None, None, None, 98.9656994080023, None, None, 94.6547125780072, None, 104.017146858018, 97.8819913650275, None, 94.7149534420334, None, 95.9178881950283, None, None, 103.119808988001]"
COC(=O)c1cccn1C,"[92.9322003730758, 100.04501488806, None, None, None, None, None, None, 87.2206134550855, None, None, None, None, 117.895135902043, 117.949101676085, 117.562556132062, 93.7404319650683, None, None]"
C1=COOC=N1,"[None, None, None, None, None, None, 112.590802325024, None, None]"
CCC(=O)Oc1cn[nH]c1,"[86.5761617120005, 94.7180909869899, None, 75.7014307419908, 109.765129298024, None, None, None, None, None, 100.731509734003, None, None, 91.5372478660307, None, 116.343306145038, 103.550907671018, 119.687929115011]"
C1=Cc2cccnc2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.212293869028, 110.188070364026, 110.678154893037, 112.297128113016, 106.255471461039, 83.9217986420319, None, 78.0464318750271, None]"
N#CCCN1C=CCC1,"[None, None, None, 67.2752398900414, None, None, None, None, None, 91.6451794140079, None, None, None, 112.97358281502, 115.789843207008, 79.4300892200293, None, 87.2049257300181, None]"
NCCCN1CC=CC1,"[86.8033199700333, 81.1381687179972, 79.3372178879785, 76.7870213120322, None, None, None, None, None, 98.4304342310339, None, 90.6731679730364, None, 97.2940154320138, None, 89.3183760420327, None, 76.0089101520349, None, 113.798129641007, None, None, None]"
O=C1CCNC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 90.0889570940133, None, 88.6532165019999, None, 105.792369818995, 92.371207326994, None, 88.2999289350001, None]"
COC(=O)c1nnc(C)o1,"[96.0534301389714, None, None, 109.456394869947, None, None, None, 117.420739097957, None, None, None, None, None, 92.3210066069781, None, None]"
CC1=CCCC(C)(C)O1,"[103.604873444989, None, None, None, None, 86.1400429569958, None, None, None, 89.8454836020216, None, None, 111.800768494021, 82.9981053940098, None, 98.7241084430058, None, None, None, None, None, None, None]"
N#C[C@@H]1CCCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.6504405440057, None, 97.6855810479883, None, 97.1904764469899, None, 89.4539179860115, None, 91.1990205149929, None]"
C/C=C/[C@H](C)C(=O)O,"[101.628847603984, None, None, None, None, None, 110.539475403959, 87.0762863850219, None, None, 106.316339834028, 108.780567677013, None, 101.305052960017, None, None, None]"
CC1(C)C=C(C#N)C1,"[74.6785910719694, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.15129667902, 92.6560964130238, None]"
COC(=O)C1=CC(C)(C)C1,"[93.4894283650243, None, None, 106.246686335061, None, None, 74.7614222600099, None, None, None, None, None, None, 111.093565851058, None, None, None, None, None, None, 92.0662379530506, None]"
C1=C2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 109.66786540302, 87.2017881850261, None, 97.7050338270105, None, 97.4810131140054, None, 99.5681080480151, None, None, 90.981902401006, None]"
CCC(=O)c1cn[nH]c1,"[85.6989041300038, 85.3016909330079, None, 107.374320007996, None, None, None, None, None, 100.385124766021, None, None, 90.6060245100276, None, 115.184924531037, 113.033196170012, 118.661951900033]"
CC(=O)c1cnn(C)c1,"[86.2856250450206, None, None, None, None, None, 101.651437927963, None, None, 96.2761958340154, None, None, 115.068207857011, 94.108152238996, None, None, 118.409693281993]"
C=CCC1=CCCC1,"[None, 85.776087737023, 90.2690521770223, None, None, None, None, None, 109.627077318016, None, 106.230998610029, 74.9446548880467, None, 112.495420957015, 83.6789526590386, None, 95.1360119810405, None, 84.8003112420253, None]"
CC(C)C[C@@H]1C=CCC1,"[87.2224959819738, None, 86.4851729069805, None, None, None, None, None, None, None, None, None, 94.6842055010041, None, None, None, 97.9434872470149, None, None, 111.957645744017, 112.083147543985, 84.1583695350053, None, 96.0032294189912, None]"
CCCC/C(C)=N/N,"[89.6509558119777, 87.5895887469744, None, 92.08004315098, 93.7115665509985, None, 63.8885738169955, 100.000461748994, None, None, 97.4534027180038, None, 97.0116363820134, None, 83.0972518160091, None, 85.7604000119912, None, None, 87.9334636789979, None]"
CC(C)CCC1=CCCC1,"[87.2030432030229, None, 85.9448876580248, 74.3064782350171, 102.989287116045, None, None, None, None, None, None, None, None, 94.980389749041, None, None, None, 97.4822681320379, None, 84.1150714140433, None, 111.802023512017, 83.8791280300326, None, 95.1837026650271, None, 84.3139917670404, None]"
CC(C)CC[C@@H]1C=CCC1,"[86.9244292069773, None, 84.9484033660082, 87.8951856299876, None, None, None, None, None, None, None, None, None, 94.516660597999, None, None, None, 96.5937153879984, None, 96.7499651289963, None, None, 111.592435506012, 111.947605600007, 83.7103281089951, None, 95.4598066250077, None]"
CC1(C)CCC[C@H](N)C1,"[85.5708922939703, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7376642949995, None, 96.5912053520048, None, 97.6623632150113, None, None, 99.0629633030064, None, 97.9849028410173, None]"
N#Cc1ccc(N)cc1N,"[None, None, None, None, None, None, None, None, 110.633601754007, None, 112.160958660003, 113.472452470009, 95.9567937530014, None, 113.388366264007, 98.5866839720318, None]"
C1=C[C@]23CCCC[C@]12CC3,"[None, None, None, None, None, None, None, None, None, None, None, None, 106.698492815026, 106.687197653019, 93.099117767011, None, 93.9029567960147, None, 93.8031828650169, None, 93.2032842610334, None, 98.2572417470075, None, 98.2792045620234, None]"
C[C@]1(C=O)CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.184321885993, None, None, 87.4302014610201, 97.5933372250072, None, 98.5891940079898, None, 97.6404003999954, None, 88.350129655016, None]"
CC(=O)N1CC[C@@H]1C(=O)O,"[93.4599354419561, None, 97.7715497809853, None, None, None, None, None, 115.101465833963, None, 100.984395861006, None, None, 93.5873197689912, None, 102.017275674967, None, None, None]"
CC1=COC(C)(C)C1=O,"[111.583022871, None, None, None, 74.511046169, None, None, None, None, 89.4921960350218, None, None, None, None, None, None, None, None, None]"
CCC(=O)C(C)(C)C#N,"[84.2581434660031, 86.526588500983, None, 71.4557048480093, 74.6434505679511, None, None, None, 100.575259993005, None, None, 88.6707867539912, None, None, None, None, None, None, None]"
c1cc2c(nn1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.959785905016, 110.611011430028, 87.0267131740044, None, 97.2042816450264, None, 97.4050845250188, None, 85.6192104870267, None]"
C=CCN1CCNC1=O,"[None, None, 78.0169389519589, None, None, None, None, None, None, 109.34658079501, None, 107.406950476021, None, None, 90.9147589380329, None, 91.3245223149971, None, 103.672644416996]"
C/C=C/C(=O)CC(=O)OC,"[101.859143407045, None, 98.2352789319916, None, 76.8152592169966, 85.2288998890134, None, 100.316726285016, 93.5076261260141, None, None, None, None, 105.785467220013, 91.0170429050243, None, 98.4982052030412, None, None]"
C=CC(=O)CC(=O)OC,"[None, 96.1425364169605, None, None, 84.9847988880233, None, 100.604125407003, 93.5728870620276, 108.350724012028, None, None, 91.0252005220037, None, 98.5653486660143, None, None]"
C=C(C)C(=O)CC(=O)OC,"[None, None, 94.4049639959957, None, 77.5149317520136, 86.0948623090029, None, 100.556434723017, 93.702781424985, 108.743544646035, None, 89.5298465750338, None, None, 94.3610383660353, None, 98.5320906890269, None, None]"
C1=CONO1,"[None, None, None, None, None, None, None, 61.4368961540145]"
C=C1CCC2(CC2)C1,"[None, None, None, None, None, None, None, None, None, 109.858628139037, None, None, None, None, None, None, None, None, None, 82.2375644860038, None]"
NC1=CC(=O)NC1=O,"[120.357481217997, None, None, None, None, None, None, None, 95.4987121830165, None, 118.666344463022, None]"
CO[C@@H]1C=C(C)C(=O)N1,"[83.6626374250085, None, None, None, 111.240402957009, None, None, None, None, 95.2997918300193, None, None, None, 113.568461347016, 88.0947334920188, None, None, 107.822988943005]"
CO[C@@H]1NC(=O)C=C1C,"[85.0368821349631, None, None, None, None, None, None, 109.596329377022, None, 96.5127667270245, None, None, None, 108.446732888999, 117.034821063004, 87.6717924260165, None, None]"
C[C@@H]1NC(=O)CC1=O,"[None, None, None, None, None, None, None, None, 101.013888784003, None, None, None, 109.88372849901, 91.1312495430213, None]"
CN1CC(=O)CC1=O,"[97.3348035170179, None, None, None, None, None, None, None, 92.543772302022, None, None, 80.1435669530115, None, 90.8300452230327, None]"
CC1(C)CC=C[C@](C)(O)C1,"[84.2311605789999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.7469729770173, None, 107.141514169013, 108.752957281011, None, None, None, 103.159342055008, 97.4935632940094, None]"
CCN1CCCC[C@@H]1CN,"[82.2701949539927, 76.7656860059791, None, None, None, None, None, None, 86.3402183279898, None, 99.2851014890163, None, None, 92.0348625030228, None, 90.6512051580205, None, 99.937083340011, None, 97.6774234310089, None, 97.5443915230238, None, None, 88.2064300940221, None, 99.5141422740087, None]"
C[C@H](O)Cn1ccnc1,"[None, None, None, 86.0942348000045, None, None, None, None, None, 102.797269362031, None, None, None, 106.203388214027, 96.6307384190476, None, 120.379444033049, 117.047998752042, 116.898024101028]"
C[C@H](CCC#N)C(=O)O,"[None, None, 84.6672793340402, None, None, None, None, 112.007846464033, 101.836553083031, None, None, None, 99.5781481920255, None, 92.396935196036, None, 113.402171462044]"
c1nncc2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.056800454013, None, 86.1287477949887, None, 97.4352049570141, None, None, None, None, None]"
O=Cc1cccn1CCO,"[None, 109.399919059983, None, None, None, None, 87.7828615190215, 82.0060136650177, 97.0091263460197, None, 89.8486211470137, 116.801387715022, 118.240265852028, 117.428896715043, 99.4520188830229, None, 90.3612960000391, None, 108.635613098022]"
CC1=COC(C)(C)CC1=O,"[107.642266351033, None, None, None, None, None, None, None, None, None, 89.5474168270251, None, None, 107.673014292027, None, None, None, None, None, None, 93.0075014530283, None]"
CC(=O)c1coc(C=O)c1,"[None, None, 105.141015477034, None, None, None, 105.752209242989, None, None, None, 95.0374930680395, None, None, 117.475332381033, None, 119.272518157026]"
CCCC1=NNC(=O)[C@@H]1C,"[89.8009304629557, 73.329446721987, 104.947742704987, None, None, None, None, None, None, None, 100.751590022023, None, None, 97.1107828040128, None, 82.9773975969907, None, 100.038739798004, None, 101.098602499003, None, None]"
Cc1oc(=O)oc1C,"[116.400409464036, None, None, None, None, None, None, None, 86.8070850240238, None, None, None, None, None]"
O=c1oc2c(o1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 85.0864553460163, None, 98.0420061600158, None, None, None, None, None]"
CC(=O)[C@@H]1C=NC=CC1=O,"[87.0354983000179, None, None, None, None, None, None, None, None, None, 94.4344569190282, None, None, None, 101.949504703031, 107.452758633048, 113.642507409008]"
CCC1(CC)CCCNC1,"[None, 84.7174800539848, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.8522490960234, None, 97.64479296302, None, 90.3430982390494, None, 94.1370176530301, 90.4610699310369, None]"
O=C(O)c1cc(=O)[nH][nH]1,"[None, 113.035078697008, 108.355116575052, None, None, None, None, None, None, 110.635484281038, 121.151280103026, 89.1527136660229, 73.3482719920108]"
C[C@@H]1CNCC(C)(C)C1,"[None, None, None, None, None, 87.7508585599596, None, None, None, 100.500586422015, None, None, None, 90.4102417020225, None, 94.3409580780146, 91.146309759019, None, None, None, None, None, None, None, 97.8424582980203, None]"
C[C@@H]1CCN(C)C[C@@H]1O,"[None, None, None, None, 83.5710211110257, None, None, None, None, 100.602870389042, None, None, None, 98.2578692560059, None, 91.808331754024, None, 92.4320757000187, None, None, 92.4082303580075, None, None, 111.225342741011]"
C[C@H](O)C1CCN(C)CC1,"[None, None, None, None, None, None, 82.3743614480151, None, None, None, 100.102745716021, None, None, None, 103.632483841026, 95.3738378920464, None, None, None, None, 91.6376493060269, None, None, None, None, None, None]"
CN(CC#N)CCO,"[82.535631261036, 71.9388867780378, None, None, 84.7582681390245, 82.3875391370532, 96.009504509011, 93.9713552770204, None, None, 81.9024746800651, None, 93.0288367590458, None, 91.486419637052, None, 104.790237946028]"
O=C1CCCCNC1=O,"[None, None, None, None, None, None, None, None, None, 89.6685260640047, None, 97.1616110330271, None, 98.2647718550241, None, 93.479388221014, None, 107.534962312019]"
C=C1C2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, 109.668492912018, None, 109.162093149012, None, None, None, None, None]"
C=C[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, 109.792112185027, None, 107.913977748025, None, 100.011756911036, None, 98.3344253540266, None, 99.2041528280066, None, 90.6888556980325, None, 94.9226589210084]"
C=C/C(C)=C/C(=O)OCC,"[None, None, 100.691976667031, None, 105.567721596992, None, 90.5551962810133, 93.8100854639995, 89.2807255020207, 109.313950327021, None, 107.656071549034, 88.8107212610303, None, None, 110.540102913029, 95.3286572440178, None, 101.429927251023, None, None]"
COC1(N(C)C)CC1,"[86.9608247289924, 87.0022403229948, 87.1302521589926, 77.4390031629913, None, None, None, None, 93.1888515539985, None, None, 89.3792444150217, None, None, None, None, None, None, None, None, None]"
C=C[C@H](C)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.008353444008, None, 107.163476983993, None, 99.8454670259926, None, None, 89.7902628100184, None, 98.796271978002, None, 97.7797073980004, None, None, None, None, None]"
CN(C)/C=C(/C#N)C(N)=O,"[None, None, 100.739667351018, None, None, None, 88.7222424919683, 92.8619193650035, None, 91.387273215017, None, None, None, None, None, 98.073381610008, 106.886118006016, None]"
C[C@@H]1CN[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.6358790199867, None, None, None, 89.1414185040157, None, 90.9781373470155, None, 97.8468508610092, None, 97.6027498600191, None, 99.3534999699863, None, 97.4408525379998, None, None]"
COC(=O)C=C(OC)OC,"[87.5607233330116, 95.806819101952, None, 109.295125056926, None, 101.635750203003, None, None, None, 97.2381671309765, None, None, 113.188818402012, 100.181811849892, None, None, None, None, None]"
O=C/C=C/C1CCCCC1,"[None, 98.4254141590109, None, 101.057186905001, None, None, None, None, None, None, 89.3114734430144, 111.345196959994, 106.703512887013, 79.0655064910224, None, None, None, None, 97.6880910840177, None, None, None, None, None]"
CON1[C@H](C)C1(C)C,"[63.9663849330487, 52.2671071370163, None, None, None, 96.7098045529907, None, None, 95.1648773950389, None, None, None, 98.0169058000435, None, None, None, None, None, None, None, None]"
CC[C@H](O)CCC(C)=O,"[90.271562213016, None, None, None, 86.2009113299491, 85.1002605439458, 86.6790731879547, None, 100.370692058986, None, None, 97.9434872470149, None, None, 104.103743100014, 97.6058874050112, None, 90.0444039550188, None, 95.2709264159852, None, None]"
OCCCCC[C@H](O)CO,"[95.1466796340135, 85.558342114002, None, 86.1243552319641, 89.35163401902, None, None, None, 97.8462233520108, None, 90.6612453020309, None, 93.925547120029, None, 91.7888789750018, None, 91.4512791329981, None, 93.9054668320084, None, None, 103.381480241018, 94.2581268900097, None, 102.998699751021]"
C=C(C)C/C(C)=N/O,"[None, 100.195617048, 85.051314841998, 85.913512207997, 99.876214967022, None, 63.1317979630157, 110.442839018025, None, 88.6124284170315, None, None, 81.0308646790185, None, 89.4294451350019, None, None, 82.8293054730079]"
C[C@H](CCO)C(N)=O,"[None, None, 87.1133094159998, 96.2184650060184, None, 101.124957877008, None, 99.5254374360159, None, None, None, 95.9862866760339, None, 89.9176471370178, None, 103.587930702032, 111.267385844012, None]"
NC1=CCCCC1=O,"[108.586667396003, None, None, None, None, None, None, None, 90.7221136750199, None, 108.655065877008, 74.6484706400097, None, 97.4226547770101, None, 89.9007043939892, None]"
CCOCCC(=O)NN,"[88.5076344140464, 87.034243282021, 87.6768124980752, None, 92.2406854550382, None, 84.4953418680463, 83.8333198730412, 101.440594904067, None, None, 94.4294368470409, None, 93.8784839450408, None, 95.173035012054, None, 82.8192653290689, 87.5488006620417, None]"
NCCC(N)N,"[85.8281709839985, 81.5284793159749, 81.4167827139715, 83.7253883249927, None, 98.0162782910095, None, 88.9719910740154, None, 98.603626714989, None, 89.6685260640047, None, None, None, None]"
CCOC(=O)c1cc[nH]c1,"[None, 94.4614398059958, 100.18934195798, None, 115.172374350962, None, None, None, None, None, 101.400434328026, None, None, 95.6712771580445, None, 118.676384606997, 118.345059855049, 98.3852535830053, 119.121288488015]"
CNc1ccc(N)c(C)c1,"[69.9132877260155, 99.8423294810005, None, None, None, 104.728742064005, None, 103.574753012994, None, None, 90.2420692900191, None, None, 84.3761151580263, 111.640126189998, 111.072858054004, None, None, 88.9399881150249, None, None, 111.271778407001]"
C#Cc1ccc(CC)cn1,"[None, 132.396241383029, None, None, None, 102.825507266995, 77.858179175003, None, None, None, 131.920589561017, 112.700616400032, 110.447231581049, 86.136277903041, None, 100.218834881049, None, None, 105.444102324018]"
C#Cc1ccnc(OC)n1,"[None, 131.084120064024, None, None, None, None, 107.941588144026, 86.5353736269964, None, None, 132.116372369022, 115.806158441038, 105.580271777031, None, None, None]"
C#Cc1cc(C)cc(C)n1,"[None, 131.593029862988, None, None, None, None, None, 99.7971488329719, None, None, 132.39749640099, None, None, None, None, None, 91.36970296299, None, None]"
C=C[C@H](C)N(CC)CC,"[None, None, None, None, 76.5385277479819, 79.2851346409673, None, None, 109.273789751016, None, 105.705146068001, None, 99.9151205249951, None, None, 88.7122023479936, None, 99.1238316759954, None, None, None, None, None, None, None]"
C=CCCC[C@H](C)N(C)C,"[None, 100.255857911991, 75.5188256230238, 88.9217903539995, None, None, None, 79.3861635900332, None, 109.23362917501, None, 105.511873296026, 85.0048791760082, None, 98.4511420280173, None, 98.1248373480207, None, None, None, None, None, 89.785242738031, None, None, None, None, None]"
O=C1CC=C(C(=O)O)N=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 108.328761197012, 112.634100446057]"
C=C(C)/C=C/C(=O)OC,"[None, 100.728372188975, 114.542982823981, None, 106.283709366003, None, None, 93.8747188910147, 111.215930105999, None, 91.0910889670157, None, None, None, 111.189574727994, None, None, None]"
C=C=C[C@H](O)C=C,"[None, None, None, None, None, None, None, None, None, None, 105.764131914031, 109.120050046012, 110.691960091038, None]"
C#CCc1ccccc1C,"[None, 112.668613441005, 90.1529630119944, None, None, None, None, None, 102.539990671967, None, 131.564791957988, 79.1106871390154, None, 110.870800156014, 111.321979127017, 111.114273648006, 110.836287160995, 90.1586105930158, None, None]"
CC(C)(O)c1ccccn1,"[None, None, 87.9071083009931, 95.2891241770106, None, None, None, None, None, None, None, None, None, None, None, None, 105.261497205016, None, 110.548260530008, 112.922754586006, None]"
CCN(C)/C=C/C(C)=O,"[80.912892987031, 74.4539428500015, 74.7840125840242, 101.020163873987, None, 101.333290865017, 81.3985849530175, None, 100.676916451034, None, None, 89.3899120680304, None, 89.1558512110149, None, None, 105.026181330039, 110.195600472043, 93.6099100930412, None, None]"
OC12CCCC(CCC1)O2,"[103.670134381003, None, None, None, None, None, None, None, None, None, None, 103.961926066015, None, None, None, None, None, None, 95.8538822770115, None, None, None, None, None, None]"
COC(=O)CCOC(C)=O,"[None, 101.513385948098, None, 94.3039350471081, 85.0048791761153, 93.7354118931167, 101.966447446095, 95.5275775970863, None, 98.4417293930054, None, None, 94.341585587013, None, 97.0725047552521, None, 97.2864853239972, None, None]"
C=C[C@](C)(O)CC(=O)O,"[None, None, None, None, None, 95.755990873009, None, 110.90092058801, 109.612017102018, None, 108.422887547024, 99.3867579470093, None, None, 106.944476343011, 93.3275310430051, None, 109.496555446024]"
C/C=N/c1ccccc1C,"[92.0806706599785, None, 91.5228151590315, None, None, None, None, None, 103.353242335982, None, 88.1963899500118, None, None, 96.230387677024, 111.134353936027, 110.999439501011, 111.381592482009, 110.824364490025, 89.6879788430269, None, None]"
C/C=C/C(=O)C=C(C)C,"[101.647045364974, None, 93.8339308060106, None, 95.4278036660172, None, 96.9093524150219, None, 83.776216554007, None, None, 105.299775254026, 107.161594457034, None, 84.6854770950299, None, None, None, None, None]"
C/C=C/C=C/CC(=O)OC,"[102.436451687014, None, 115.951113019993, None, 96.7474550930027, 73.9174226550363, None, 101.057814413999, None, 81.5912302160305, None, None, 106.933808690002, 108.256597662016, 100.302921087015, 109.500320500015, 74.7526371340321, None, 98.2679094000162, None, None]"
CC[C@H](C)NC(=O)NC,"[89.721864328977, None, None, None, 95.8193692820273, None, 95.1259718370301, 91.088578931022, 99.5580679040405, None, None, 97.4741105150229, None, None, 100.449130684038, None, None, None, 100.511254075024, 93.1832039730128, None, None]"
CNC(=O)NC(C)C,"[91.1368971240071, 95.710810225016, None, 96.2925110680455, None, 82.9410020750112, None, 92.3950526690408, None, None, 100.517529165044, 101.417377071019, None, None, None, None, None, None, None]"
CNC(=O)NCC(C)C,"[91.0954815300046, 95.7685410529773, None, 95.4761218590022, None, None, 89.125730778984, None, 93.1894790629969, None, None, 100.451640720032, 100.831283665001, 93.205166787993, None, 96.1682642860382, None, None, None, None, None, None]"
CCNC(=O)NC(C)C,"[83.6017690521265, 91.5134025240909, 95.8482346960971, None, 96.4757436961179, 91.273066577127, 84.0918535811019, None, 100.96368806413, None, None, 92.2871211211349, None, 101.025183946153, 101.672145725125, 93.4266774651114, None, None, None, None, None, None]"
CCNC(=O)NC(C)(C)C,"[None, None, None, None, 94.9960774740727, 89.3553990730819, 84.181587368018, None, None, 100.93105759607, None, None, 92.1220862540879, None, 100.604752916073, 102.286477036036, 101.443104940097, None, None, None, None, None, None, None, None]"
C=CCC1=CCCCC1=O,"[None, 87.8901655579646, 89.4520354590162, None, None, None, None, None, None, None, 109.377328736004, None, 105.442847306021, 78.3074756190101, None, 107.000324644013, 80.7710759530323, None, 97.1998890820018, None, 90.8752258710257, None]"
O=C=NC(=O)c1ccon1,"[None, None, 97.1145478580032, None, 103.175657288967, None, None, None, None, None, 121.947589024013, 118.402790682974]"
CCOC(=O)N1OC1(C)C,"[90.7434489810373, 94.4074740319894, None, None, 71.6326623859906, None, None, 98.0771466639985, None, None, 101.534721254044, None, None, 96.4167578501242, None, None, None, None, None, None, None]"
CC(C)(C)c1cccnc1,"[75.5175706049913, None, None, 97.2237344240129, None, None, None, None, None, None, 100.310451195031, None, None, None, None, None, None, None, None, 108.770527533038, 111.788845823051, 106.445606688022, 103.69146968702]"
CN(C)C1CCOCC1,"[77.9203025659889, None, None, None, None, None, None, None, None, 90.264032105035, None, None, None, None, None, 89.8856441780272, None, None, None, None, None, None, None, None]"
CCN1CC=CC1,"[80.606668594948, 76.5429203109708, None, None, None, None, None, 100.088940517984, None, None, 89.3974421760114, None, 75.9373741260015, None, 113.779931879946, None, None, None]"
N#Cn1ccccc1=O,"[None, None, None, None, None, None, None, None, None, 113.816327402033, 115.224457598009, 110.299139457031, 114.767003537022]"
CCCCC1=CCNCC1,"[None, 87.2701866659961, 75.2207588479916, 98.9449916109832, None, None, None, None, None, None, 99.5404976520135, None, None, 96.1826969930017, None, 97.0116363820134, None, 85.7114543100078, None, 108.477480829993, 74.9339872350379, None, 93.1330032530325, 90.8112199530089, None, 85.1636389530354, None]"
C[C@H](O)[C@H](C)C#N,"[None, None, None, None, None, None, 100.607262952031, None, None, None, 104.013381804028, None, 101.001966112998, None, None]"
CC(C)=C=N,"[None, None, None, None, 88.4643362929952, None, None, None, None, None, 64.3002197210084]"
CC[C@H](C#N)[C@H](C)O,"[90.4893078360013, None, None, None, None, None, None, 100.785475508009, None, None, 98.0645964840301, None, None, None, 100.589065191006, None, None, 103.99832158803]"
CCNC(=O)CCO,"[83.04830611399, 96.311336337998, 100.138513729002, None, 89.4790183460194, 84.6246087220409, 96.7298848410113, 101.092954918053, None, None, 90.9919425450163, None, 106.841564867021, 95.0067451270101, None, 93.6425405610301, None, None]"
CC1(C)NC(=O)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.832152232009, None, None]"
CC(C)NC(=O)CO,"[83.1863580940338, None, None, 101.227869352998, None, 86.070389458029, 92.8167387170106, None, None, None, 92.6052681840094, None, None, None, 107.040485220019, 82.3053354580467, None, 102.420763962018]"
CC1(C)NC(=O)CCO1,"[81.5322443700367, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.35386155702, 93.0426419570109, None, 93.9983381640236, None]"
CC1(C)NC2CCC1CC2,"[79.58696646999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.6351392700332, 98.3582706960378, None, None, None, None, 101.303170433022, None, None, None, None]"
Cc1conc1C(N)=O,"[114.565573147996, None, None, None, None, 106.737398372999, 106.770028841024, None, None, 92.2155850950302, None, None, 118.097193799997, None, None]"
CC/C(C=O)=C\N(C)C,"[77.2250225940321, 99.7638908559845, 99.3484798980346, None, None, 99.5536753410159, 68.1204945129762, None, 99.4482538290324, None, None, 89.1997768410111, None, None, 102.978619463037, 90.3876513780082, None, None, None, None, None]"
OCc1cccnc1CO,"[82.6498378989973, 98.874710603018, None, None, None, None, None, 96.4606834800133, 86.8855236490041, None, 106.897413168023, 80.5470552400272, None, 110.614776484019, 112.821098128013, 106.87043028102, 77.5626224360002, None, 103.090316065004]"
Cn1cc2ccncc2c1,"[69.6829919230263, None, None, None, None, None, None, None, None, None, None, 93.5076261260141, None, None, None, 111.883599682026, 107.536217330015, 103.520159730025, None]"
Cn1cc2cccnc2c1,"[69.8279465019813, None, None, None, None, None, None, None, None, None, None, 93.1141779830087, None, None, None, 109.868668283012, 112.191079091998, 104.708034266986, None]"
OCc1ccncc1CO,"[85.2853756989778, 100.476113571006, None, None, None, None, None, 101.100485025999, 85.2069370739975, None, 103.975103755018, 79.3183926179903, None, 112.470948106005, 106.30316214499, 105.736521517993, 80.9317182570191, None, 103.656956692]"
CN1Cc2ccncc2C1,"[75.9706321029889, None, None, None, None, None, None, None, None, None, None, 88.3884077040264, None, None, 74.782130057029, None, 110.114024301999, 103.83265921202, 103.680802034011, 76.5768057970279, None]"
CO[C@@H]1CCC(=O)N1,"[86.0998823809545, None, None, None, None, None, None, None, 96.123711147008, None, None, None, 99.1407744189883, None, 95.5426378130126, None, 113.652547553018]"
Cc1cnc(N)c(C#N)c1,"[105.627962460982, None, None, None, 111.571727709028, None, None, None, None, None, 89.4639581300218, None, None, 105.676908163037, 100.296645997031, None, 111.933172893007]"
CC1=C[C@H](C#N)C(=O)N=C1,"[106.219703447986, None, None, None, None, None, None, None, None, None, 87.8543975450192, None, None, 110.117161846991, None, 100.123453513004]"
CC1(CO)CCC(O)CC1,"[87.1980231309999, 82.467860288993, 94.2436941829748, None, None, None, 96.5278269429865, None, None, None, 98.1518202349883, None, None, 92.2563731799986, None, 101.60060969902, None, None, None, None, 91.962698967991, 104.102488082017, None, None, None, None]"
CNCC(=O)NCC(=O)O,"[85.0048791760439, 82.1070426140123, 83.6256143939592, None, 98.6977530650011, 94.1570979409794, 85.829426002031, None, 110.183050291967, 92.9466330798966, None, None, 92.9867936560093, 84.2330431061378, None, 110.143517225138, 81.3220288549967, None, None]"
CC(C)=C/C=C/C=C(C)C,"[98.5640936480175, None, None, 116.904299191012, None, None, None, None, None, 77.9102624220142, None, None, None, None, None, 93.9192720300092, 106.163227638022, None, None, None, None, None, None, None, None]"
CCCC(C#N)C#N,"[90.0795444589657, None, 77.9353627820222, None, None, None, None, 99.4357036490284, None, None, 97.4973283480356, None, 100.002344276025, None, 84.3033241139603]"
CC1=CCC[C@H](C#N)C1,"[101.599354681023, None, None, None, None, None, None, None, None, 88.4273132619995, None, None, 108.722209340017, 83.1524726080124, None, 98.5239330720119, None, None, 86.4563074930177, None]"
CCC1=CC=CCC1,"[69.4188106340155, 100.225737479996, None, None, None, None, None, None, 99.9979517130356, None, None, 78.7122189240226, None, 110.193090436013, 109.298890111024, 109.416861803047, 75.0619990710358, None, 75.9580819230206, None]"
N[C@@H]1CCC2CC1C2,"[None, None, None, None, None, None, None, None, None, 99.0755134830104, None, None, 94.2581268900097, None, 96.0703728820356, None, 102.199253285007, None, None, 102.039865999017, None, None]"
O[C@@H]1CCC2CC1C2,"[None, None, None, None, None, None, None, None, None, 103.865917189043, None, 94.2681670340201, None, 96.9401003560156, None, 102.399428656036, None, None, 101.93193445104, None, None]"
C=C(CC)C(C)(C)O,"[None, 96.6796841209597, 76.4431463800443, 90.7547441430088, 70.9926032059658, None, 84.1690371879783, 108.668871075009, None, 84.90134019102, None, 99.8373094090132, None, None, None, None, None, None, None, None, 104.498446261016]"
O=C1CCCC(NO)=N1,"[None, None, None, None, None, 88.5157920309901, 73.2346928630122, None, None, 92.2017798970294, None, 97.8524984420306, None, 91.30130448202, None, 81.8635691220206, 74.9233195820292]"
CCOC(=O)/C(C#N)=C/N,"[None, 95.9611863159903, None, None, None, None, None, None, 120.405799411018, 101.53409374501, None, None, 95.9775015500204, None, 108.509483789019, 101.173276070029, None]"
C[C@H](OO)N1CCCC1=O,"[None, None, 44.7802972580137, None, None, None, None, None, None, None, 102.422646489013, None, None, None, None, 91.8579049650058, None, 96.7474550930027, None, 93.4662105320116, None]"
C=C[C@@H]1CC=CO1,"[None, None, None, None, None, None, None, 109.872433337002, None, 107.048015327999, None, 81.7386948310149, None, 116.711026419001, 113.83954523501]"
CCC/C=N/NCCCC,"[90.2201064750032, 70.578447265977, None, None, 61.9897315830099, 75.2458592079996, 81.6269982290115, 88.4787689999766, 88.6130559259943, None, None, None, 97.2438147120336, None, 81.0867129800201, None, 99.6126611870097, 85.7716951740341, 91.465711840033, None, 98.7598764560226, None, 96.3257690450329, None, 101.21531917303, None, None]"
CC(=O)CC1(O)CCCC1,"[86.1607507540149, None, 86.3006852610183, 81.6464510079981, 96.8484840419973, None, None, None, None, None, 95.0349830320459, None, None, 91.6476894500372, None, 105.777937112032, None, None, None, None, None, None, None, None]"
C#CCC1=CCCC1,"[None, 110.187442854992, 93.0633497539943, None, None, None, None, None, 131.50957116602, 77.4678685770254, None, 112.615275176033, 83.8458700530095, None, 95.2276282950232, None, 84.6070384700139, None]"
c1cc2cnncn2c1,"[None, None, None, None, None, None, None, None, None, None, 117.614639379038, 118.74164554301, 106.894903132029, 109.308930255034, 119.481478654033]"
C1NCC2C3CNCC2C13,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.3552702559908, None, None, None, None, None, None, None, None, None, None, None]"
C/N=C(\C#N)C(=O)C(=O)O,"[83.6958954019958, None, None, None, None, None, None, None, 100.533844399002, 78.0872199600311, None, None, None]"
C[C@H]1CN(C)C[C@@H](C)N1N,"[None, None, None, 78.3438711409895, None, None, None, None, 62.3223113530263, None, 96.0891981520238, None, None, None, 91.4782620200369, None, 91.8779852530265, None, None, 91.4399839710266, None, None, 96.0891981520238, None, None, 79.8260473990284, None]"
CNC(=O)CCOC,"[None, 100.62985327601, None, 90.266542140993, 84.7275201979951, 87.5142876669861, 85.4171525889661, 92.2061724600183, None, None, 109.263122098007, 95.1975078629922, None, 93.8809939809988, None, 96.0515476120118, None, None]"
C[C@@H]1OCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 102.243178915003, None, None, None, 81.6577461700052, None, 111.262365771989, 111.303153856993, 111.316959054994, 111.160081804997]"
Cc1ccc(N2CC2)cc1,"[103.053920542989, None, None, None, 94.7820969049709, None, None, None, None, None, None, 88.7937785180017, None, None, 110.695725145028, 111.840301560992, 103.154321983021, None, None, None, None, None]"
Cc1ccc(CC#N)nc1,"[104.918877290989, None, None, None, 92.4935715819704, None, None, None, None, None, 90.0707593330236, None, None, 110.680664928995, 112.690576256021, 84.0052573389995, None, 106.081651468014]"
Cc1cccnc1CC#N,"[104.362276808039, None, None, None, None, None, 91.2749491039795, None, None, None, 90.7246237110135, None, None, 110.792989040032, 112.506088610023, 106.943221325014, 85.183091732022, None]"
CC(=O)n1cccc1C,"[89.0265843569846, None, None, None, None, None, None, 108.811943126969, None, None, None, None, 116.510223539008, 117.378068485993, 117.475332380997, 87.0856990199981, None, None]"
C=C(C#N)C1CC1,"[None, None, None, 104.590062574999, None, None, None, 111.194594800017, None, None, None, None, None, None]"
CC(C)(C)N1CCNCC1,"[81.4450206190072, None, None, 74.4708855929944, None, None, None, None, None, None, 99.2951416330266, None, None, None, None, None, None, None, None, 95.8796101460179, None, 91.5717608610506, None, 98.1637429060295, None, None, None, None]"
CCOCC(C)(C)C=O,"[88.0332376099957, 85.824405930008, 85.5257116459774, 70.8664738970345, 76.1049190290065, None, 81.5284793160105, None, 101.455027611031, None, None, 94.0767767890039, None, 92.59711056703, None, None, None, None, None, None, None, 88.0552004250473]"
Oc1cc2ccccc2o1,"[120.809287697998, None, None, None, None, None, None, None, None, None, None, 69.3962203100012, 120.29598533601, 112.048634549001, 111.366532266011, 111.700994563023, 113.31683023801]"
CC1=N[C@H](C(=O)O)CC1,"[103.050155488999, None, None, None, None, 112.496048465977, None, None, None, 91.7462083630025, None, None, None, None, 97.277072689021, None, None, None]"
O=C1CC2CCC1C(=O)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 101.081659756046, 96.7719279440479, None, 94.7933920670494, None, 108.25722517105, None, None]"
C=CN=C,"[None, 88.8201338960065, None, 112.322228473006, None, 104.337803957011, None, None]"
C#C/C=C/C(C)C,"[None, 137.736970482028, None, 100.205029683012, 69.4784239890434, None, 127.425115085024, 100.014894456029, 108.202631888045, 77.2607906070488, None, None, None, None, None, None]"
C#C/C=C(\C)C(C)(C)C,"[None, 138.589755212979, None, 99.5430076879715, 93.4247949380092, 70.0764400659603, None, None, 125.294722030016, 99.9282982139975, 85.5533220420147, None, None, 100.123453513004, None, None, None, None, None, None, None, None]"
C#C/C=C/C(C)(C)C,"[None, 136.872263080035, None, 98.6902229570201, 68.4185612880084, None, None, 127.426997612019, 99.148932036039, 108.008104098037, 100.884621930044, None, None, None, None, None, None, None, None]"
CNCCOC,"[84.6164511050615, 84.9527959290327, 79.7105857430702, 86.8008099340753, 85.2263898530554, 91.3370724950724, None, None, 95.0356105410799, 90.4472647330717, None, 94.9992150190648, None, 95.4102334140615, None, None]"
CCNCCOCC,"[82.2199942339768, 84.655356662999, 84.8009387510238, 79.6101843030027, 86.952667112013, 86.4989781049813, 87.5475456440092, 100.368182023028, None, None, 90.2012812050151, None, 94.975369677018, 90.5664914430204, None, 94.9810172580038, None, 93.7410594740311, None, 101.350861117044, None, None]"
CCOCCNC,"[87.5607233329759, 86.5466687890036, 86.9721198910352, 79.6045367220169, 84.9697386720256, 84.5850756549981, 101.360901261019, None, None, 93.720351677012, None, 94.9433667179561, None, 90.5150357050076, None, 95.0343555230118, 91.3195022430097, None, None]"
CCC/C(C)=C/C=O,"[89.138280958988, None, None, 97.1346281459882, None, 97.4490101550149, None, 99.3409497900179, None, None, 96.7832231060194, None, 82.1766961130148, None, 85.8821367580049, None, None, 105.90971400202, 86.6370300850251]"
C[C@@H]1CO[C@H](CCC=O)O1,"[None, None, None, None, None, 84.8367067640048, 84.1307591390037, None, None, None, 102.052416179021, None, None, None, 93.818870590013, None, None, 99.8881376380275, None, 89.35163401902, None, 88.9017100660145]"
CC1=CC=C[C@@H]2O[C@H]12,"[102.963559247003, None, None, None, None, None, None, None, None, 81.6571186610068, None, None, 110.452879162035, 109.945851890031, 110.448486599011, None, None]"
O=C1C[C@@H]2CCC[C@]12O,"[None, None, None, None, None, None, None, None, None, None, 91.7907615020327, None, None, 98.017533309042, None, 96.2285051500288, None, 95.6480593250318, None, None]"
C=C=CC(=O)N(C)C,"[None, None, None, None, 91.1500748130095, 88.5540700800005, None, 89.4708607290044, None, 88.3915452490185, 90.9624496220195, None, None, None, None, None]"
CCNC(=O)OC(C)(C)C,"[None, None, 101.928796906012, None, 100.200009611025, 92.4634511500108, 87.9403662780162, None, None, None, None, None, None, None, None, 102.178545488023, None, None, None, None, None, None, None, None]"
CCC(=O)CCCC(C)=O,"[84.541777534036, 84.1420543010108, None, 85.5890900550314, 84.303324113996, 84.4463961659915, 84.9735037260161, 85.4378603859852, None, 100.344964190016, None, None, 89.5398867190441, None, 89.9440025150226, None, 96.2090523710422, None, 89.9113720470336, None, 95.0356105410443, None, None]"
Cc1cnc(C#N)nc1,"[107.295881383016, None, None, None, None, None, None, None, None, 89.7042940770214, None, None, 106.227233556003, None]"
N#Cc1cnc(C#N)nc1,"[None, None, None, None, None, None, None, None, None, None, 108.353234048057, None]"
CN1[C@@H]2CCCC[C@@H]1CC2,"[74.0667697970159, None, None, None, None, None, None, None, None, None, None, 89.5298465750338, None, None, None, 95.6530793970191, None, 95.4648266970307, None, None, None, None, None, None, 98.7002631010304, None, None, None]"
C[C@@H]1OC(N(C)C)=NC1=O,"[None, None, None, 114.307666949005, None, None, None, None, None, None, 101.642652801985, None, None, None, 93.0156590700077, None, None, None, None, None]"
Cc1cnncc1C,"[104.393024748997, None, None, None, None, None, None, None, 90.4855427820108, None, None, 107.536217330015, None, None, None, None]"
CCCCC/C=C/[C@H](C)O,"[None, 87.4132587179915, 88.1599944279967, 74.3497763559791, 99.7720484729996, None, None, None, None, 100.148553873012, None, None, 97.0530519760158, None, 97.1772987580232, None, 97.4659528980078, None, 83.9889421050407, None, 106.080396450017, 108.199494343017, None, 101.497070714032, None, None, 104.48652359001]"
O=CCC1C=CC=CC=C1,"[None, 81.7349297770244, 52.7157760719893, None, None, None, None, None, None, None, 85.4353503500272, 86.3891640300089, None, 69.4928566960069, None, None, None, None, None, None]"
CCCCC(=O)NN,"[89.2625277409953, 87.9221685169908, None, 89.7319044729517, None, 82.3398484529952, None, 98.4894200770277, None, None, 97.0461493769976, None, 97.962312517003, None, 92.2676683420057, None, 80.3851579180079, 84.2518683760189, None]"
CC1(C)C=C(C=O)CC1,"[65.641833962992, None, None, None, 101.414239525991, None, None, None, None, None, None, None, None, None, None, 112.583899726005, 89.7488472160159, None, None, 96.0609602470237, None]"
CC1(C)CCC=C1C=O,"[75.9838097919913, None, None, None, None, None, 101.935071996032, None, None, None, None, None, None, None, None, 95.9800115860141, None, 78.5478115660097, None, 112.104482850003, 89.2004043500095]"
O=C(O)c1cnc(=O)[nH]c1,"[None, 111.682169293035, 114.550512932069, None, None, None, None, None, None, None, 114.578123328071, 103.081530939062, 106.512122642033, 111.138746499051]"
C1=CCC2=C(C1)CC2,"[None, None, None, None, None, None, None, None, None, 107.833029087015, None, 76.2191256670036, None, None, None, 91.7324031650017, None, None, None]"
CO[C@@H]1CCC(C)=CO1,"[84.7218726169737, None, None, None, None, 104.22861739102, None, None, None, 96.4782537320046, None, None, None, 99.6032485520334, None, 83.8395949630254, None, 86.8710909420049, None, None, 109.474592631008]"
NC(=O)NC[C@@H]1CCCO1,"[100.102118206987, None, 99.706787536986, None, None, None, None, None, None, None, 109.468945049987, None, 104.359139263011, 92.8606643470067, None, None, 97.4822681320023, None, 97.2300095139971, None, 92.9824010929847, None]"
On1cnnc1,"[62.2237924399896, None, None, None, None, None, 81.557344730009, 118.640616594016, None]"
O=NN1CCOC1=O,"[None, 45.0363209299737, None, None, None, None, None, None, 91.0892064400205, None, None, None]"
C#CCC(C(C)=O)C(C)=O,"[None, 124.928256774014, 69.8599494610075, 74.6277628430263, None, None, None, None, None, 131.890469129021, 89.5009811609997, None, 89.2549976330143, None, None, None, None, None, None]"
C#CCC(CC#C)C(C)=O,"[None, None, 69.9302304690084, None, None, None, None, 84.9741312349789, None, None, None, None, 89.4620756030265, None, None, None, 94.1401551980222, None, None]"
Cc1cc(N)cc(N)c1C,"[101.069737084969, None, None, 105.280949984002, None, None, 104.702386686, None, 103.478116627024, None, 90.9009537399964, None, None, 112.354231432014, 91.5447779740117, None, 112.703753945024, 91.1990205150286, None, 87.1026417630267, None, None]"
Cc1cc2nncn2[nH]1,"[111.919367695007, None, None, None, None, None, None, None, None, None, 87.6422995030196, None, None, 120.271512485, 118.408438263996, None]"
CN(C)CCNCCO,"[77.2915385480069, None, 78.740456828987, 72.9993769880356, 81.8321936719928, 86.3960666289915, 81.2724556440149, 97.6993862459891, 91.8447272760391, None, None, None, None, None, 89.5179239039212, None, 87.0449109349228, None, 94.0623440820047, 91.3885282330495, None, 92.5243195230355, None, 104.974725592026]"
CN[C@@H]1CCCC[C@@H]1N,"[80.9561911080286, None, None, None, None, None, None, None, None, 88.8954349760304, None, None, 92.5726377160205, None, 97.2777001980194, None, 96.3226315000408, None, 97.0448943590364, None, 96.7606327820407, None, None, 97.7257416240296, None]"
COC(N)(CO)CO,"[81.5717774369726, 82.7351791230315, 94.4877951840006, 84.8536495070334, None, None, None, 96.387892435983, None, None, 102.181055524017, None, None, None, None, None, None, None]"
C=CCCNC,"[None, 99.2712962910333, 67.2187640800056, 83.1706703690021, 82.4452699649966, 109.556796309997, None, 105.886496169007, 84.1991576200093, None, 90.1485704490055, None, 92.9114925760032, 91.5134025240017, None, None]"
COc1ncc(C#N)cn1,"[87.9372287330241, 110.011740335043, None, None, None, None, None, None, None, None, None, None, None, 107.007227243067, None]"
N#Cc1cnc(NN)nc1,"[None, None, None, None, None, 96.527199433988, 76.5197024780294, None, None, None, 106.529692893988, 79.8919358440047, 82.444642456016, None, None]"
C[C@H](C(=O)O)N(C)N=O,"[None, None, None, 111.08038816202, None, 72.6768373620295, 44.8700310450012, None, 101.464440246043, None, None, None, None, 92.2256252390405, None, None]"
C#Cc1ccccc1CN,"[None, 139.187143781005, None, None, None, None, None, 96.8127160290162, 76.1821026359187, None, 128.990750039995, 113.479355069027, 112.029809279013, 111.418615513022, 111.076623107994, 78.2139767779965, None, 100.508116529996, None]"
CC(=O)C(=O)N1CCCC1,"[86.686603296007, None, 77.2018047609837, None, None, None, None, None, None, None, 93.5145287250323, None, None, 88.6758068260142, None, 97.70126877302, None, None, None, None, None]"
CC(C)(N)CNC(C)(C)C,"[82.2394470130703, None, 88.7818558471031, 73.5151893861244, 84.1558594991186, 79.888798299084, 81.691631656098, None, None, None, None, None, None, None, None, 99.3516174431337, None, 89.3127284611183, None, 93.3877719071026, 99.9333182861275, None, None, None, None, None, None, None, None]"
CC1(CO)CCC1,"[89.5587119890679, 85.4002098460802, 96.1406538900722, None, None, None, None, 98.8627879320838, None, None, 94.1834533190913, None, 103.773673366062, None, None, 98.1405250730881, None, None, None]"
C1=C\C=N/C=N\C\C=C/1,"[None, None, None, None, None, None, None, None, None, 102.324755085047, 98.2246112790185, 88.8966899940272, 76.7675685330456, 73.6519863480287, None, 103.515767167036, 92.1490691410198]"
CC(=O)NC1(C(=O)O)CC1,"[89.4407402970447, None, 91.3414650580256, None, 98.9493841740078, None, 110.835659652032, None, None, None, 97.3015455400305, None, None, 104.155198838062, None, None, None, None, None]"
CCC[C@H](C)COC=O,"[88.684591951992, 87.4515367669662, None, None, None, 95.7195953509939, 100.743432405008, None, 99.3327921730029, None, None, 96.4782537320046, None, 97.3636689310163, None, None, 100.315471267019, None, None, 96.7669078720249, None, 97.9710976430165]"
C/C=N/c1ccccc1O,"[92.8430940949797, None, 95.0023525639499, None, None, None, None, None, 116.141875755975, None, 84.8774948490088, None, None, 96.4958239839959, 110.024290515011, 111.771275570988, 111.144394080001, 113.377071102, 87.7929016629961]"
Cc1ccc(C(C)C)nn1,"[101.965192428027, None, None, None, 98.0156507820467, 77.6078030840288, None, None, None, None, 91.4763794930417, None, None, 110.152302351045, 110.424013748037, 85.3688343960524, None, None, None, None, None, None]"
O=C1C=C(N2CCCC2)C1,"[None, None, None, 111.882972172991, None, None, None, None, None, None, None, 113.31683023801, 89.4194049910273, None, 97.713818953024, None, None, None, None, None, 91.0038652160219, None]"
CC(=O)OC1=CC(=O)C1,"[98.020670854034, None, 75.4830576100071, 111.217185123996, None, None, None, None, None, 96.9187650500338, None, None, None, 90.7528616160136, None]"
COC1(OC)CC(=O)C1,"[None, 91.8171168800018, None, None, None, None, None, None, None, 95.6022511680048, None, None, None, None, None, 95.7905038680288, None, None, None]"
CCCCC1=CC(=O)C1,"[89.3754793609955, 88.8188788780097, 74.179093907982, 107.21116766798, None, None, None, None, None, 100.710174428021, None, None, 97.0863099530032, None, 98.0978544610175, None, 82.3436135070214, None, None, 91.2586338700207, None]"
COC(=O)[C@@H]1CC=CCO1,"[None, 100.223227444002, None, None, None, None, None, None, None, None, 98.4323167580292, None, None, None, 85.0839453100226, None, 108.34382141301, 111.153806715013, 80.0350078960002, None]"
C[C@H](CO)OCCO,"[None, None, 96.8654267850258, None, 88.4781414910139, 84.9333431500105, None, 101.113035206038, None, None, None, 93.0846850600118, None, 104.477738464033, 95.7748161430328, None, 94.0629715910387, None, 105.057556780031]"
CC[C@H](C=O)CO,"[89.2669203039842, None, None, None, None, 94.2405566379827, 99.521044873027, None, None, 97.4389700110046, None, None, 87.8738503240057, 91.2724390680215, None, None]"
C[C@H](C=O)CO,"[None, None, None, None, 95.2370409299994, 100.585300137015, None, None, None, 88.0872033840021, 91.2278859289914, None, 102.674905107019]"
CCN(C#N)N=O,"[85.6543509910093, 72.0606235239802, None, None, None, None, 101.569234249028, None, None, 91.3778605800051, None]"
CCNC#N,"[None, 79.9007209699825, None, None, 100.881484384999, None, None, None, None, None]"
Cc1cc(N)nc(N)c1,"[102.528068000997, None, None, 106.992794536032, None, None, None, None, None, 91.5585831720125, None, None, 113.587286617005, 95.6995150630089, None, None, None, None]"
CC1=CC=C[C@@H]2O[C@]12C,"[102.301537252034, None, None, None, None, None, None, None, None, None, 81.6947692010187, None, None, 110.223838377007, 110.023663006013, 110.309179601006, None, 98.547778414023, None, None]"
CC1=C[C@]2(C)O[C@@H]2C(C)=C1,"[102.439589232042, None, None, None, None, None, None, 102.656707345993, None, None, None, 87.9246785530201, None, None, 110.55767316502, 98.6174319130255, None, None, None, 82.2971778410316, None, None, 110.386990717023]"
CC1=CC(C)(C)C=CC1=O,"[105.582781812989, None, None, 56.2329640170267, None, None, None, None, None, None, 89.8128531340327, None, None, 107.932803018013, None, None, None, None, None, None, 107.817968871017, 111.872932029017]"
CO[C@@H]1CCCC=C1C,"[83.6387920829616, None, None, None, None, None, None, 100.125963548998, None, 94.6540850690088, None, None, None, 97.7878650150154, None, 97.8819913650275, None, 82.9541797640136, None, 107.939705616995, 88.5653652420077, None, None]"
CO[C@@H]1C=C(C)CCC1,"[83.4342241489431, None, None, None, 100.946117812032, None, None, None, None, 94.7243660770454, None, None, None, 107.686191981029, 88.3482471280208, None, None, 85.134773539037, None, 96.8911546540322, None, 98.2290038420431, None]"
O=C1CC[C@H](CO)CCN1,"[None, None, None, None, None, 95.6072712399921, None, None, None, None, 94.3622933840321, None, 97.2224794060161, None, None, 93.5402565940387, None, 102.575131176021, 98.7077932090114, None, 93.0614672270347, None, 107.160339439037]"
C1CN(CN2CCC2)C1,"[None, None, 76.3910631330332, None, None, None, None, None, None, None, 100.630480785008, None, 93.9519024980338, None, 89.8141081520295, None, None, None, None, None, None, None, None, None]"
CN(C=O)CC(=O)O,"[None, 94.5605862280308, None, 90.7698043590065, 85.6938840580165, None, 110.686940019015, 93.7542371630335, None, None, 93.9368422820362, 83.0351284250233, None, None]"
CCOCC[C@H](N)CC,"[87.145312375026, 84.6635142799784, 85.056334914021, 85.9442601490264, None, None, None, 89.1771865170324, 101.197748921038, None, None, 93.4605629510259, None, 93.1066478750277, None, 98.3488580610259, None, None, 100.444738121013, None, 97.4132421420339, None, 99.3591475510077, None, None]"
C=C1C=CCC(=C)C1,"[None, None, None, None, None, None, None, None, 110.883977844945, None, 109.472710104013, 108.650673313984, 74.605172519012, None, 110.330514906987, None, 76.9658613769374, None]"
C=CC(CC)(CC)C(=O)O,"[None, 87.1992781490324, 66.2329474409977, None, None, None, 76.7048176329901, None, 110.226348413001, 108.142391024019, None, 106.340185176039, None, None, None, None, None, None, None, None, None, None, None]"
CCONC(=O)OCC,"[90.4667175120226, 61.002032416971, None, 81.5077715189558, None, 98.7259909700011, 94.5103855079792, 91.0195529409823, 101.552291506035, None, None, 96.0170346170276, None, 86.7079386019888, 96.8145985560115, None, 101.552919014998, None, None]"
CCCONC(=O)OCC,"[90.3537658920224, 88.4379809150082, 60.9468116250034, None, 81.4569432900128, None, 98.6939880110106, 94.4965803100498, 90.9944525810457, 100.138513729002, None, None, 97.5274487799595, None, 95.7497157830248, None, 86.6338925399974, 96.8051859209996, None, 101.557939087128, None, None]"
CNC(=O)N(C)N,"[95.3437174600868, 96.9482579731021, None, 78.0125463891127, 74.6685509281374, 71.9721447551322, None, None, None, None, 92.863174383143, None, None, None, None]"
CCOC(=O)C#CC(C)C,"[None, 94.0491663929666, None, None, 122.079365914002, None, 124.305767846016, 76.2323033559703, None, 101.551036488002, None, None, 95.870197511006, None, 82.7307865600069, None, None, None, None, None, None]"
CC1(CO)CCCC1,"[84.7996837329913, 80.9944691569677, 95.1127941479564, None, None, None, None, None, None, None, None, 92.9629483139981, None, 102.066848885984, None, None, None, None, None, None, None, None]"
CN1C[C@H](N)C1=O,"[None, None, None, None, None, None, None, 91.2554963250287, None, None, 96.177049412016, None, None, 98.078401682031, None]"
C[C@@H]1C=CC=CCC1,"[None, None, None, None, None, None, None, None, 101.324505739039, None, None, None, 105.545131273049, 104.866794044049, 105.213179012031, 105.409589329034, 77.8362163600228, None, 97.0630921200262, None]"
CCCC[C@H](C)CCCO,"[89.3321812399978, 86.6018895810069, 86.8610507979946, None, None, None, None, 84.7476004860158, 94.9609369700188, 100.423402815032, None, None, 96.4324455750132, None, 96.1889720830216, None, 96.6803116300295, None, None, 99.1639922520367, None, None, 94.4388494820171, None, 95.7773261790264, None, 93.2478374000279, None, 103.572870486034]"
CCCCC[C@H](C)CCO,"[89.1853441340118, 87.4465166950146, 85.6800788600157, 86.349630962966, None, None, None, 84.272576173038, None, 100.059447595023, None, None, 96.7029019540438, None, 97.0762698090285, None, 95.0669859910364, None, 95.8664324570155, None, None, 98.6481798540192, None, None, 95.2633963080399, None, 91.8936729780226, None, 102.717575719018]"
CCC[C@H](C)CCCCO,"[88.271063520966, 86.4475223669686, None, None, None, 85.4491555479923, None, 85.5250841370146, 94.8203749539813, 100.073880302022, None, None, 96.0590777199928, None, 96.2623906360146, None, None, 98.9380890120006, None, None, 95.7472057469955, None, 94.0541864650253, None, 95.9743640049927, None, 93.1223356000237, None, None]"
CC[C@H](C)CCCCCO,"[88.3049490069874, None, None, None, 86.8723459600018, None, 87.7803514829921, 85.4811585070185, 94.7864894679955, 99.0767685010072, None, None, 96.1356338180136, None, None, 99.0384904520325, None, None, 96.2460754020201, None, 95.8513722410179, None, 94.2110637150215, None, 97.1873389020335, None, 93.2221095310215, None, 103.405953092028]"
CC1(C)CNCC(C)(C)N1,"[78.978910249027, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.1384014880111, None, 93.8100854640352, None, None, None, None, None, None, None, None, 95.6882199010374]"
C[C@H](N)[C@H](O)c1cnc[nH]1,"[None, None, None, None, None, None, None, None, None, None, 100.727117171014, None, None, None, 100.440973067023, None, None, None, 115.310426331041, 115.415220334027, 95.7095552070192]"
CCC(CC)NC(N)=O,"[None, 83.0608562939583, None, None, None, 96.7443175479749, 98.9311864130181, None, None, None, None, None, None, 94.3535082580186, None, None, None, None, None, 102.364288152018, 107.173517128004, None]"
C=C(C)[C@]1(O)C=CCCC1,"[None, 98.8935358730061, None, None, None, None, None, None, None, None, 110.149792315016, None, 87.822394585993, None, None, 103.647544057024, 107.66548418401, 107.447738561025, 82.6103048320258, None, 96.4839013129903, None, 97.3034280670257, None]"
C[C@@H]1CC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, 99.1633647430383, None, None, None, 92.0223123230188, None, None, 98.2879896880369, None, None]"
O=C[C@H](O)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 90.8683232720074, None, 107.356749756005, 95.9354584470196, None, None, None, None, 98.4454944469959, None, None, None, None, None]"
CC1(C)OC(=N)N=C1N,"[None, None, None, None, None, None, None, 116.246669758996, None, None, None, None, None, None, None, 101.298777869997, 101.966447446024, None]"
C[C@H]1COC[C@@H](C)N1C,"[None, None, None, None, None, None, None, 77.9780333940215, None, 99.4557839370134, None, None, None, 95.4535315350235, None, 95.4629441699998, None, None, 99.4589214820055, None, None, 92.1892297170254, None, None]"
C/C=C/C(=O)C#N,"[103.456781320971, None, None, None, None, None, 83.1938882020148, None, None, 107.94786323401, None]"
CCCCC(=O)C#N,"[None, 88.2528657600119, 82.7125887990172, None, None, None, None, 99.7092975730154, None, None, 97.1936139920176, None, 98.0131407460174, None, 87.9861744350432, None]"
CCCC(=O)C#N,"[89.9214121910439, 82.4076194250025, None, None, None, None, None, None, None, 97.7401743310288, None, 88.3074590430167, None]"
CC(C)=CC(=O)C#N,"[99.6515667450184, None, None, None, None, None, None, 84.5750355110234, None, None, None, None, None, 106.816464507013]"
CC(C)OC(=O)N(C)C,"[88.9732460919766, None, 91.4418664979862, 99.2474509490043, None, 97.6447929629843, 91.387273215017, None, None, None, None, 97.1201954390247, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](O)CO,"[None, 99.9333182859848, None, None, None, 96.9783784049904, 110.253958809002, None, 87.1641376450141, None, None, None, 105.370683771025, 92.7897558300074, None, 104.070485123026]"
C/C=C(/OC)C(=O)O,"[None, None, None, 58.3840648689818, 99.3196144840005, None, None, 82.0198188630185, None, None, None, 96.5849302620206, None, None, 104.713054339009]"
CC(C)/N=C(\N)NC(C)C,"[77.8017033649673, None, 80.5853332890019, None, 97.7175840070145, 94.1006221309793, 81.5121640820161, 82.7747121899674, None, None, None, None, 88.3727199789947, None, None, None, 100.267780582996, None, 96.1331237820199, 92.4138779390289, None, None, None, None, None, None]"
CCO[C@H](C)NC=O,"[85.0111542659924, 84.2286505430062, None, None, None, 97.9472523010054, None, None, None, None, 91.2987944460263, None, None, 98.8822407110346, None, None, 107.020404932034, 89.9509051140051]"
C[C@@H]1CC(=O)N1C,"[None, None, None, None, None, 96.7298848410113, None, 100.12721856703, None, None, None, 100.344964190016, None, 91.3113446260303, None, None]"
CO[C@H](C)NC=O,"[82.9692399800113, None, None, None, 98.0043556200039, None, 92.9215327200314, None, None, None, 98.9048310350133, None, None, 107.040485220019, 93.2603875800319]"
COCN(C)C(C)=O,"[85.9367300409741, 81.5316168609313, 91.8020566640042, 92.3222616249749, 93.4455027349926, 85.880254230974, None, 95.264651326001, None, None, None, None, 92.3247716610042, None, None, 97.6328702920144, None, None]"
NCCC(O)CCN,"[None, None, 83.5660010390027, 97.328528426998, None, None, None, None, None, None, None, None, None, 90.8451054389947, 104.332783885006, None, None, None, None, None, None]"
C[C@@H]1CCCN(C)[C@@H]1C,"[None, None, None, None, None, 79.8768756279714, None, None, None, 99.1865825760153, None, None, None, 97.8775988020029, None, 97.9710976430165, None, 90.715838585, None, 90.4347145529964, None, None, None, 99.7425555500027, None, None]"
CCN1[C@@H](C)CCC[C@H]1C,"[81.461335852966, 75.9034886399801, None, None, None, None, None, None, None, None, 99.5957184440168, None, None, 93.8445984590194, None, None, 99.8373094090132, None, None, 99.0309603440159, None, 97.4057120340172, None, 98.996447348996, None, None, 99.863664787018, None, None]"
c1ccn(-n2cccc2)c1,"[None, None, None, 55.0319117909915, None, None, None, None, None, None, None, 117.576361330028, None, 119.603842909009, None, None, None, None, None]"
CC(C)c1nc[nH]c1CO,"[None, None, None, None, None, None, None, 108.288600621006, 82.4170320599787, None, None, None, None, 87.4973449239933, None, None, None, None, None, 83.5082702110058, None, None]"
CC(C)(NC(N)=O)C(=O)O,"[None, None, None, 93.5521792650086, 99.3434598259403, None, None, None, 109.433804546004, None, None, None, None, None, None, None, 106.638251951, None, None]"
OC1CCC=CCC1,"[96.2623906359789, None, None, None, None, None, None, None, 103.363909989027, 91.8008016460073, None, None, None, None, None, None, None, None, None, None]"
C=C[C@](O)(CC)CO,"[None, None, None, None, None, None, 100.018032001021, 110.710785361026, None, 106.784461548023, 107.435815890019, 99.272551309048, None, 100.762257675032, None, None, 95.2809665600312, None, 104.401809875046]"
C=C1CCCCO1,"[None, None, None, None, None, None, None, 112.87067133903, None, 84.508519557013, None, 98.0394961240222, None, 98.3890186370315, None, 94.3604108570012, None]"
CCC1=CCCO1,"[76.9821766110032, 107.530569748994, None, None, None, None, None, 100.848226408029, None, None, 85.0506873330353, None, 116.842803309025, 81.8020732400332, None, 92.3053188820177, None]"
C/C=C1/CCCO1,"[104.126333423992, None, None, None, None, None, None, 84.5857031639965, None, None, 109.943341854002, 85.7604000119912, None, 97.7778248710051, None, 93.7849851039915, None]"
CCC1=CCCCO1,"[78.5038859359779, 102.093204263953, None, None, None, None, None, None, 100.60161537101, None, None, 86.6709155710109, None, 111.533449660018, 83.0012429390018, None, 98.5471509050246, None, 94.3610383659996, None]"
CCO/C(C)=C\C(=O)O,"[88.1769371709896, None, None, 97.2733076349948, None, 109.632724898966, None, 109.959029578998, 101.944484631044, None, None, 93.6877212090231, None, 88.1336390500276, None, None, 110.848837341034, 106.285591892998]"
CC(C)(C)[C@@H]1CCCO1,"[87.0348707909838, None, None, None, None, None, None, None, None, 99.615171223039, None, None, None, None, None, None, None, None, None, 96.3276515720281, None, 96.6345034730381, None, 92.7295149660168, None]"
CC(C)[C@@H]1CCCO1,"[88.7222424920396, None, None, None, None, None, None, None, None, None, None, 95.9498911540188, None, None, None, None, 96.483901313026, None, 96.2297601680256, None, 92.0310974490323, None]"
CC(C)[C@@H]1CCC(=O)O1,"[89.1119255810188, None, None, None, None, None, None, None, None, None, None, None, 96.7210997150335, None, None, None, None, 97.1082727680191, None, 93.8333032970122, None]"
C1=NOCCC1,"[None, None, None, None, None, None, 103.885997477028, 94.2211038590319, None, 98.6168044040271, None, 83.5697660930289, None]"
NCCNc1ncccn1,"[None, 74.9515574869936, 91.9463837339965, 109.411841730988, None, None, None, None, None, None, 100.525059273025, None, 91.3000494640232, None, 88.7743257390151, None, 102.340442810007, 104.637125750023, 115.092053199022, None]"
C[C@]1(C(=O)O)CO1,"[None, None, None, 110.073863726029, None, None, None, 99.4030731810038, None, None, 111.999061338019, 102.457159484033, None]"
C=CC(=C)OCCO,"[None, 114.515999936978, None, None, 69.4188106339799, 86.7330389619968, 97.2413046760042, 110.659329623013, None, 109.26186708001, 111.869166974991, None, 97.1478058349906, None, 94.2549893450176, None, 104.911974692006]"
C[C@@H]1C=COCCO1,"[None, None, None, None, None, None, None, None, 102.026060801016, None, None, None, 108.161216294007, 106.337047631011, 94.6120419660079, None, 92.7539878169906, None]"
CC1=CCOCCO1,"[None, None, None, None, None, None, None, None, 88.4417459689987, None, None, 108.115408137015, 77.4691235950222, None, 92.526202049995, None, 95.2119405699915, None]"
C=C=CCOCCO,"[None, None, None, 73.5465648360452, 87.5280928650226, 85.5715198030044, 97.698131228028, None, None, 89.8938017950423, 82.9661024350192, None, 95.8400770790464, None, 94.0372437220324, None, 104.797768054045]"
c1ncn2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, 115.225085107007, 115.106485906021, 84.6848495860315, None, 97.6265952020302, None, 98.0809117180246, None, 90.9812748920076, None]"
CC1(C)C=CC(C)(C)C1,"[71.9508094489721, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.720447342009, None, None, None, None, None, None, None, 95.8030540480328, None]"
C#C[C@]1(O)C=CCCC1,"[None, None, None, None, None, None, None, None, None, 131.235977242033, 105.532581093045, 109.477730176036, 107.809811254038, 83.0269708080439, None, 97.9215244320347, None, 99.0133900920246, None]"
Cc1cc(C#N)n[nH]1,"[112.743287011888, None, None, None, None, None, None, None, 90.6819530990143, None, None, 120.547616445017, 107.489154155027]"
C#C[C@]1(O)C=CCC1,"[None, None, None, None, None, None, None, None, 131.345791317005, 105.553916398991, 113.666980260017, 111.836536507002, 84.8655721780033, None, 97.2764451799869, None]"
COc1nccc(CO)n1,"[85.4755109260328, 108.530191586038, None, None, None, None, 98.1035020420389, 88.1286189780402, None, None, None, None, None, 106.128714643002, 115.181786986045, 77.5870952870454, None, 104.998570934037]"
CN1CCCN1C,"[59.1816288080014, None, None, None, None, None, None, 92.5814228419983, None, None, 90.3958089950233, None, 97.039246778015, None, None, None, None, None, None]"
C[C@@H]1C=CCN(C)N1C,"[None, None, None, None, None, 60.3500505659763, None, 59.3454086570159, None, 99.4539014100181, None, None, None, 109.613899629013, 109.844822941001, 77.1377988430027, None, 85.897824483001, None, None, 91.9752491479949, None, None]"
CCN1COCN1CC,"[83.6594998799807, 63.3037354289739, None, None, None, None, None, None, None, 99.58254075505, None, None, 92.3341842959805, None, 93.431070028029, None, None, None, None, None, None, None, None]"
CC1CCC2(CC1)CO2,"[88.7893859550128, None, None, None, None, None, None, None, None, None, None, None, None, 95.6505693610254, None, None, None, None, None, None, None, None, 102.539990672003, None]"
CC[C@@H]1COC[C@H](C)N1,"[89.3051983529589, None, None, None, None, None, None, None, None, 99.1558346349859, None, None, 97.1666311050144, None, None, 95.5187924710015, None, 95.8457246599964, None, None, 100.897172110013, None, None, 93.712194059997]"
C[C@@H]1COCCN1C,"[None, None, None, None, None, None, 85.1962694210244, None, 99.7613808199909, None, None, None, 95.5031047460054, None, 95.7064176619915, None, 91.8811227980186, None, 92.1948772980111, None, None]"
COC(OC)C(C)(C)N,"[None, 88.8182513690112, None, None, 80.1699223310163, 82.4095019520334, None, 87.9322086610368, None, None, None, 95.0180402890173, None, None, None, None, None, None, None, None, None, 100.275938200012, None]"
NC1=NC(=O)CC1,"[115.815571076014, None, None, None, None, None, None, 111.901797443015, None, 94.5756464440285, None, 92.4885515100188, None]"
NNC1=NNC(=O)CC1,"[59.3786666340033, 87.8211395679962, None, None, None, None, None, None, None, 81.2366876309982, None, 72.9504312860165, 96.6853317020168, None, None, None, None]"
CCC(=O)[C@@H]1CCCCN1,"[83.9588216729741, 81.5422845139757, None, None, None, None, None, None, None, None, 100.64993356403, None, None, 89.0554497710188, None, None, 97.7828449430281, None, 97.7357817680043, None, 98.9299313950212, None, 89.7463371800223, None, 93.3394537140106]"
COc1ccn[nH]c1=O,"[66.0465772680402, 105.275302403016, None, None, None, None, None, None, None, 97.8267705730242, None, None, None, 109.398664042022, 101.948249684998]"
C1=CO[C@@H]2OCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.194216637026, 109.310812782029, None, 95.875217583029, None, 98.4072163980212, None, 97.939094684026, None, None, 82.8713485760444, None]"
O=C1C=CN=C1,"[None, None, None, None, None, None, 118.604848581035, 113.198231037024, 108.418494984035]"
Cc1ccnc(CC#N)c1,"[103.701509830995, None, None, None, None, 92.3743448719861, None, None, None, None, 90.840085367043, None, None, 112.800390331029, 106.321987415049, 84.5424050430344, None, 112.799135313033]"
CC1=CCC=C[C@@H]1C,"[100.693859193991, None, None, None, None, None, None, None, 88.0752807129966, None, None, 108.432927690999, 74.8078579259997, None, 108.402807259003, 108.300523292012, None, 100.210677263998, None, None]"
C[C@]12CC=CC[C@]1(C)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 87.7395633979881, None, None, None, None, None, None, None, None, 103.686449614997, None]"
C=C1C=CN(C)C=C1,"[None, None, None, None, 54.8210687669888, None, None, None, 112.328503562972, None, 112.876318920016, 111.547254858019, 89.103140455041, None, None, None, None]"
C/C=C1/C=CC=CN1C,"[95.1535822329961, None, None, None, None, None, None, 45.8012544009686, None, 74.1464634399931, None, None, 102.526812983, 111.010734663018, 110.599716267985, 114.564318129999, 107.02981756701, 89.1746764810031, None, None]"
C#C/C(=C/C=O)C(C)(C)C,"[None, None, None, 90.4171443009694, None, 80.2910315679959, 68.4392690849561, None, None, 130.291576196992, 101.079777229015, 85.8024431149921, 98.0928343889945, None, None, None, None, None, None, None, None]"
NC1CC2(CC2)C1,"[89.0146616860147, None, None, None, None, None, None, None, 98.5659761750127, None, 91.4707319120203, None, None, 107.223090339021, None, None, None, None, None]"
C/N=c1\ccccn1C,"[81.613193030975, None, None, None, None, None, None, 70.6631609810128, None, 84.2750862090316, None, None, 111.951370654033, 109.520400788035, 115.236380269014, 110.800519148013, 92.949143116033, None, None]"
CCCC(C)(C)OC,"[88.0671230960172, 87.3523903450739, 82.9849277051144, 84.739442869072, None, 84.5047545030938, 83.6921303480767, 100.093333081116, None, None, 95.9687164241139, None, 96.4117377781012, None, None, None, None, None, None, None, 94.0460288481172, None, None]"
OCC[C@@H]1CCCCO1,"[97.4314399029879, 90.2006536960166, None, None, None, None, None, None, None, 105.579016758999, 92.0605903720292, None, 102.291497108024, None, None, 99.0108800560309, None, 97.6341253100112, None, 98.9311864130181, None, 97.3862592550306, None]"
C[C@@H]1OCOO1,"[None, None, None, None, None, None, 102.682435215035, None, None, None, None, None]"
COc1cnc(C#N)cn1,"[80.1987877450147, 107.649168950016, None, None, None, None, None, None, None, None, None, None, None, 108.077757597039, 108.436065236062]"
OCCC[C@@H]1CCCCO1,"[97.4766205510165, 88.2265103820071, 92.5989930940253, None, None, None, None, None, None, None, 105.157958220027, 92.3724623450265, None, 96.7518476560272, None, 96.8535041140203, None, None, 99.6804321590169, None, 97.7991601770226, None, 100.812458395012, None, 94.9998425280276, None]"
COC(=O)C1(C(C)=O)CC1,"[93.7234892220041, 99.1037513880104, None, None, None, 86.2849975360222, None, None, None, None, 99.1740323960113, None, None, 94.6427899070373, None, None, None, None, None, None]"
CCN(C)C(C)=O,"[81.6062904319568, 90.041266409991, None, 91.7775838129946, 85.9612028920193, None, 100.415872707015, None, None, None, None, 90.3073302260327, None, None, 97.7295066780201, None, None]"
COC(=O)/C(C)=C/C(N)=O,"[95.7710510889709, None, None, 101.49958074999, 105.090187247984, None, 97.3674339850068, None, None, 97.9761177149682, None, None, 85.1077906519981, None, None, None, 112.886986572989, None]"
C[C@@H]1Cn2cccc2[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, 99.9483785020181, None, None, None, 92.3235166430074, None, 118.044483043987, 116.953244892996, 117.645387319996, None, 99.8944127280117, None, None]"
CC/C(C)=N/C(C)C,"[79.8229098540007, 84.7651707380071, 86.9790224899821, None, 72.5030173690047, 74.2757302940234, None, 99.8316618280275, None, None, 86.409871827028, None, 91.5272077220204, None, None, 84.8643171600421, None, None, None, None, None, None]"
CC(=O)C[C@H](O)C(C)C,"[88.022569956987, None, 86.1375329210378, None, None, None, 88.4153905909939, None, 95.0230603610403, None, None, 93.8301657520201, None, None, 107.843696740024, 96.9281776850458, None, None, None, None, None, None]"
CC[C@](C)(O)C[C@H](C)O,"[89.4225425359837, None, None, None, None, None, None, None, 99.3503624249942, None, None, 97.039246778015, None, 101.428044723992, None, None, 104.905699602022, 98.6814378310066, None, None, None, None, None, 104.262502877005]"
C#Cc1ccccc1C=O,"[None, 138.06892274301, None, None, None, None, None, 99.0792785370009, None, None, 131.288687998007, 112.727599287035, 111.316959055029, 111.578002799012, 113.244039194015, 90.5708840060093]"
C[C@@H]1CCC[C@H](C#N)C1,"[None, None, None, None, None, None, None, None, None, 101.198376430037, None, None, None, 98.0420061600158, None, 97.5858071170262, None, 98.826392410033, None, None, 99.0228027270364, None]"
C=CCC/C=C/C(=O)O,"[None, 99.817856629991, 59.5895096579703, 102.306557323985, None, 107.471583903, None, 110.585911069985, 109.501575518011, None, 106.205270741023, 84.1232290310227, None, 81.4600808350049, None, 108.155568713021, 111.920622713003, 112.976720360012]"
C/C(=N/O)C(C)(C)N,"[None, None, 59.4853431640193, 85.1021430710124, 65.4360110110123, None, 75.4234442550149, 88.2829861920072, None, None, 78.8728612280094, None, None, None, None, None, None, 102.509870240007, None]"
CC1=C(O)C(=O)CCO1,"[107.326629324009, None, 115.314818893995, None, None, None, None, None, None, 82.1779511310116, None, None, 84.7601506660197, 92.2601382339891, None, None, None]"
C=C1N=C(C)OC1=O,"[None, None, None, 111.332019271027, None, None, None, None, 113.087161944019, None, 89.5875774030307, None, None]"
C1=CN=Cc2cccn2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 117.624679523013, 117.780929264011, 117.768379084007, 73.3972176940299, None]"
CC(C)(C)C(=O)CO,"[75.7579065520266, None, None, 82.8977039540136, None, 81.5046339740351, 91.4211587010028, 100.122826004041, None, None, None, None, None, None, None, None, 78.8276805800165, None, 105.646160222043]"
Cc1ccc(N=O)cc1C,"[103.836424266011, None, None, None, 55.0005363409637, None, None, None, 103.877839859978, None, 87.9654666379885, None, None, 111.323234145014, 113.402798971007, 113.037588733001, 90.2703071950191, None, None]"
CC(C)=CCCOC(N)=O,"[98.1838231939788, None, None, 99.8630372780196, None, 93.7724349240232, None, 106.866665227029, None, 87.3109747510357, None, None, None, None, None, 106.615034118023, None, None, 96.7669078720249, None, 113.105987214043, None]"
COC(=O)C(C)(C)C(C)=O,"[92.6554689040254, 99.5988559889732, None, 78.4361149639707, 76.308859453991, None, 70.1542511819779, 84.2550059209753, None, 98.4549070820078, None, None, None, None, None, None, None, None, 94.5637237730229, None, None]"
NCC1(CN)CCCC1,"[87.3141122960278, 77.9510505070182, None, None, None, None, None, None, None, 99.1112814960271, None, 90.2521094340294, None, None, None, None, None, 95.3819955090258, None, 94.513523053007, None, None, None, None, None]"
NCC1(CN)CC1,"[85.2759630640015, 89.6133052720014, None, None, None, None, None, 99.1508145629986, None, 89.7513572520096, None, None, None, None, None, 107.228737920007, None, None, None]"
NCC1(CN)CCC1,"[86.7801021370206, 82.1572433340282, None, None, None, None, None, None, 98.9506391920403, None, 89.8153631700263, None, None, None, None, None, 99.1119090050255, None, 97.9271720130204, None, None, None]"
CCC(CC)(CN)CN,"[87.2080632750459, 84.6610042439847, None, None, 77.8487665400268, 85.4868060880399, None, None, 98.5063628200206, None, None, 95.6373916720231, None, None, None, None, None, None, 89.6189528530228, None, 98.2999123590424, None, None, None, None, None]"
COC(=O)C(=O)C(C)(C)C,"[None, 93.1468084509976, None, 77.8694743370102, None, 80.2671862260204, 74.2474923890233, None, None, 97.9158768510489, None, None, 101.45126255704, None, None, None, None, None, None, None, None]"
Cc1ccc(NN)nn1,"[102.093831772988, None, None, None, 87.2124558380348, 63.4624952059298, None, None, None, 90.4585598950076, None, None, 110.214425742031, None, 72.4465415590403, 78.9694976140151, None]"
Cc1nc2nccnc2[nH]1,"[109.793367203024, None, None, None, None, None, None, None, None, None, None, 90.8551455830407, None, None, 107.563200217019, 108.550271874023, None]"
CCC[C@@H]1OCOO1,"[89.5386317010473, 89.952160132002, None, None, None, None, None, None, None, None, None, 97.0982326240444, None, 98.9776220790435, None, None, None, None]"
C/C(=C\CO)C(C)C,"[96.4983340200252, None, 95.3092044649956, 79.2343064119886, 92.4785113660084, 75.2747246219624, None, 87.4195338080114, None, None, 107.256975825007, 79.1728105300012, None, 103.611776044007, 84.2826163170126, None, None, None, None, None, None]"
CCC(=CC(=O)O)CC,"[75.0168184230428, 96.3207489730099, None, 106.972086739013, None, 111.725467413997, None, None, 100.409597617031, None, None, 82.8826437380159, None, 112.42262991302, 112.651043189014, None, None, None, None, None]"
Cc1ccc(N=O)c(C)c1,"[103.393402912024, None, None, None, 54.8844471760071, None, None, 104.765765094983, None, None, 87.7552511230198, None, None, 111.259228227032, 112.853101087039, 89.0786676040315, None, None, 111.476973850018]"
C/C=C(/C=O)OC(C)=O,"[106.87607786197, None, 98.9531492279983, None, 105.959287213002, 75.8746232259816, 97.3015455400305, None, 83.3413528169992, None, None, 109.273789751016, 92.0449026470331, 97.4672079160046, None, None]"
C=CC(=O)COC(C)=O,"[None, 97.2199693699868, None, None, 86.0019909770233, 100.901564673037, 97.0266965980467, None, 108.280443004027, None, 105.411471856029, 87.4703620370257, None, 97.530586325023, None, None]"
O=C=NCC1CCOCC1,"[None, None, 93.7059189700128, None, None, None, None, None, None, None, None, None, 97.01916649003, None, None, None, None, None, None, None, None]"
Cn1cncc1CO,"[80.7001674359973, None, None, None, None, None, 82.7069412179958, None, 94.0428913030181, None, None, 115.261480629022, 115.133468793024, 85.8890393570232, None, 104.654068493051]"
C=C[C@H](O)CC(=O)OCC,"[None, None, None, None, 95.9429885549649, None, 102.996817223991, 94.5988642769698, 90.5589613350037, 109.563071399999, None, 109.315832854017, None, 107.587045558994, 95.3562676400194, None, 96.3860099090235, None, 101.574254321015, None, None]"
C[C@]1(O)CCC2CC1C2,"[None, None, None, None, None, None, None, None, None, None, 100.899682146006, None, None, 103.240918225016, 94.2135737510152, None, 96.0534301390071, None, 101.921894307029, None, None, 101.43745735904, None, None]"
COC1=CCC(OC)=CC1,"[62.6511260689095, 102.271416819932, None, None, None, None, None, None, None, None, 97.0643471379516, None, None, 109.872433336967, 77.181096963929, None, None, None, None, None, None, None]"
Cn1cncc1C=O,"[92.6811967730317, None, None, None, None, None, None, None, 94.6258471640444, None, None, 115.811806022024, 114.83477450903, 91.0647335890109]"
COC1=C(C)C(=O)O[C@@H]1C,"[60.8620979099676, 104.755724951008, None, 107.290861310957, None, None, None, None, None, None, 95.9975818380054, None, None, 89.0190542490036, None, None, None, 100.89215203799, None, None]"
O=C(O)CC1=NCCN1,"[None, 113.820719965022, None, 102.082536611016, None, None, None, None, None, 113.803777222029, None, None, 85.9894407970193, None, None, None, 93.4498952980171]"
CC1(C=O)OCCO1,"[70.9091445090338, 75.6788404180479, None, None, None, None, None, None, 102.374955805027, None, None, 86.0553292420313, None, None, None, None]"
CCC1=NOCCO1,"[81.1588765149806, 104.190966851008, None, None, None, None, None, None, 101.083542283006, None, None, 88.7015346950206, None, 95.2564937090216, None, 96.1701468130334, None]"
C#CCOC(=O)NC,"[None, 120.28531768293, 79.0623689459947, 100.725234643983, None, 104.573747340969, None, 131.97957540701, None, None, None, None, None, None]"
Cn1cnc(=O)cn1,"[87.4791471630035, None, None, None, None, None, None, None, 94.0748942620086, None, None, 101.967074955022, 108.270402860017]"
Cc1nn(C)cnc1=O,"[104.785845383039, None, None, 87.2250060180031, None, None, None, None, None, 89.6923714060158, None, None, 93.9042118140472, None, None, 102.290869599025]"
Cn1cnncc1=O,"[88.6005057460259, None, None, None, None, None, None, None, 94.6741653570294, None, None, None, 108.090935286042]"
C=CCC(C)(CN)CC=C,"[None, None, 71.3854238400084, 86.1977737849927, 78.0006237180001, 86.2818599909944, None, None, None, None, None, None, None, None, 100.058192577026, None, None, 89.939609951998, None, 97.2701700900027, None, None, None, None, None, None]"
CC[C@H](C)NC(=O)OC,"[90.0161660500187, None, None, None, 104.179671689, None, 100.134121166013, 92.1296163620332, 99.671019524005, None, None, 97.6592256700192, None, None, 100.632990821037, None, None, 107.669876747035, 97.8989341080204, None, None]"
CCn1ccc(=O)cc1,"[83.6092991599648, 78.2434697009577, None, None, None, None, None, None, None, 101.119937805021, None, None, 91.0910889670157, None, 110.403933460016, 114.391125646008, None, None]"
N#C/C=C/c1ccccn1,"[None, None, None, 115.435928130974, None, None, None, None, None, None, 107.429540799999, 111.069720509012, 112.410079733016, 110.941708673014, 112.853728596002, 106.205898249985]"
C[C@@H]1CCCC[C@]1(C)N,"[None, None, None, None, None, None, None, None, None, 98.8791031660069, None, None, None, 96.765025344994, None, 97.4728554969903, None, 96.5686150279905, None, 98.1524477439867, None, 100.597850317019, None, None, 98.3978037630093, None]"
C1=C[C@H]2O[C@H]2[C@H]2O[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.166485712037, 109.160210622017, None, None, None, None]"
C/C=C(\C)C(C)(C)C(C)C,"[98.6400222370398, None, 93.9211545570401, 89.3089634069851, 73.0207122940174, None, 67.870745931036, 84.5003619399979, None, 84.7563856120292, None, None, 103.873447297024, None, None, None, None, None, None, None, None, None, 92.9761260030362, None, None, None, None, None, None]"
C/C=C(\C)[C@H](C)C(C)(C)C,"[98.489420076992, None, 94.0642266090356, None, None, None, 83.0815640910131, None, None, 84.0742833290392, None, None, 104.212929666023, 85.1874842950109, None, None, None, 98.6726527050288, None, None, 98.6205694580176, None, None, None, None, None, None, None, None]"
C/C=C(\C)CC(C)(C)CC,"[99.1784249590359, None, 94.7256210950065, 94.7162084600303, None, 84.0033748120399, None, 81.9438902739962, 87.452164276036, 84.4576913280343, None, None, 105.426532072027, None, None, None, 87.3944334480391, None, None, None, None, None, None, None, 95.8927878350203, None, 99.189092612009, None, None]"
C[C@@H]1CO[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.6672544700145, None, None, None, 92.1609918119897, None, None, 98.1455451450041, None, 98.1078946049922, None, 97.766529708998, None, 96.6062655680024, None, None]"
CNC(=O)C#N,"[None, None, None, None, None, 92.6197008910087, None, None, None]"
CCN(CC)C(=O)CO,"[82.244467085022, None, None, None, 96.4845288219888, None, 85.3192611849992, 94.9703496050307, 100.63361833, None, None, 91.3006769730216, None, None, None, None, None, None, 83.4354791670469, None, 107.407577985019]"
CC(C)CNC(C)C,"[88.0828108210489, None, 78.3043380740537, 83.2208710890537, 81.1820943480647, 81.5498146220637, None, None, None, None, 96.0791580080848, None, None, None, 89.7833602110715, None, 92.8098361180637, 89.5549469350774, None, None, None, None, None, None]"
C#CCOCCOC(C)=O,"[None, 119.273145665881, 73.6187283710057, 87.2927769900104, 87.1057793079831, 94.2342815479629, 101.60249222598, 96.0176621259547, None, None, 82.9259418590136, None, 96.8522490959878, None, 99.581913246016, None, 97.2664050360122, None, None]"
Cc1cc(C)c(O)c(=O)[nH]1,"[107.076880741998, None, None, 105.614157262981, None, 119.861121599002, None, None, None, None, None, None, None, 114.349710052006, 87.3028171340207, None, None, None, None]"
C=CC#C[C@](C)(O)CCC,"[None, 136.567921214983, None, None, None, None, None, 89.5599670069577, 88.218352764992, 111.222205196019, None, 98.154957780016, 101.564841686003, None, None, 105.752836751988, 98.8332950090155, None, 96.091080679019, None, 100.058820085989, None, None]"
CCc1cc(O)[nH]c(=O)c1,"[79.6635225680464, 103.861524626019, None, None, 116.146268319, None, None, None, None, None, 100.041249834033, None, None, 87.1465673930228, None, 115.671244006058, 74.4288424900292, 88.1850947879333, 115.157314135036]"
Cc1cc(O)n(C)c(=O)c1,"[102.895160765998, None, None, None, None, None, None, None, None, None, 91.1927454250087, None, None, 115.531937008017, 73.8778895880291, 94.138272671027, None, None, 115.015497101037]"
CCC(=O)C[C@](C)(O)CC,"[84.4288259140002, 85.479903488986, None, 86.4788978169607, None, None, None, None, 90.3474908019669, 102.130854804001, None, None, 88.9751286190075, None, 92.8926673059972, None, 101.534721254008, None, None, 106.489532318018, 99.143911964016, None, 101.262382348018, None, None]"
C[C@H](NC(N)=O)C(N)=O,"[None, None, 96.6683889589883, 103.522669766018, None, None, 105.183686089034, None, 101.224104299008, None, None, None, 103.788106073026, 108.324368634023, None, 116.724831617002, None]"
C[C@@H]1CCCN(CCO)C1,"[None, None, None, None, None, 83.6130642140266, 80.466734088016, 97.0863099530032, None, None, 100.47046599002, None, None, None, 97.9001891260172, None, 98.547778414023, None, 91.4399839710266, None, 91.2636539420081, None, 91.6301191980102, None, 105.895908804019, 91.3979408680257, None]"
NC1(C(=O)O)CCOCC1,"[78.6369178439987, 85.2044270379681, None, 111.306291401985, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1CCC[C@@H](C)N1N,"[None, None, None, None, None, None, None, 60.6010541660203, None, 96.1877170650247, None, None, None, 98.7128132810344, None, 97.5895721710167, None, 98.712185772036, None, None, 96.1670092680057, None, None, 76.88679524303, None]"
CC(C)/N=C/C#N,"[70.1492311099906, None, 80.2929140949911, None, None, None, None, None, None, 76.3841605340149, None, None, None, 94.8184924270217]"
CC1=CC[C@H](CO)CC1,"[100.683191541018, None, None, None, None, 95.2382959479962, None, None, None, 87.9805268540218, None, None, 108.077757597004, 82.3122380570292, None, None, 93.6004974580293, None, 102.203645848031, 96.6188157480064, None, 84.9917014870058, None]"
CC1=C(C)C[C@H](CO)CC1,"[99.0598257580143, None, 98.7159508259551, None, None, None, 95.3531300949917, None, None, None, 86.6960159310189, None, None, 87.029223209998, None, None, 83.6751876050124, None, None, 93.7554921809947, None, 103.486274244003, 96.8083234659917, None, 83.2622866830205, None]"
O=C(O)CNCC(=O)NO,"[None, 109.959029578962, 84.7733283549865, None, None, 83.28675953403, None, 82.1459481719854, 67.6178598039968, None, 76.4136534570475, None, 93.7943977390391, 79.4583271249937, None, 84.6446890100259, 75.2082086680233]"
C=C(C)[C@H](C)OC,"[None, 100.543884543013, None, None, None, 86.1607507540149, 110.28533425903, None, 88.2208628010214, None, None, None, 100.843206336006, None, None, 95.0155302530236, None, None]"
CC1(C)OCC[C@@H]1C(=O)O,"[83.5026226299844, None, None, None, None, None, None, None, 111.381592482009, None, None, None, None, None, None, None, 92.2268802570374, None, 97.0003412200419, None, None, 112.332268617034]"
CC1(C)OCC[C@@H]1CO,"[81.3107336929896, None, None, None, None, None, None, 93.8747188910147, None, None, None, None, None, None, None, 91.8949279960194, None, 96.6803116300295, None, None, None, None, 103.596088319011]"
C[C@@H]1OCC[C@@H]1CO,"[None, None, None, None, None, None, 94.3560182939766, None, 100.466700935994, None, None, None, 91.6445519050095, None, 95.616683875004, None, None, 92.7947759019947, None, 103.613031062004]"
C[C@]12C=CC(=O)[C@@H]1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.3145944120132, None, None, 110.019270443024, 113.645017445001, None, 97.9736076790102, None, 95.5627181009976, None, 98.6638675790153, None]"
O=C1C=C2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 115.053147641013, 85.056334914021, None, 97.9528998819911, None, 97.6504405440057, None, 98.162487887997, None, None, 92.35865714699, None]"
C[C@H]1C[C@@H](C)CO1,"[None, None, None, None, None, None, None, 101.24355707803, None, None, None, 97.4590502990252, None, None, 100.117805932018, None, None, 91.9419911710076, None]"
C[C@@H]1COCC1(C)C,"[None, None, None, None, None, 85.8708415959977, None, None, 99.3378122450259, None, None, None, 91.9526588240163, None, 92.6937469530001, None, None, None, None, None, None, None]"
CCN1C(C)N1CC,"[None, None, None, 95.6204489289945, None, None, None, None, None, None, None, None, None, 100.337434081999, 98.220846224921, None, None, None, None, None, None, None]"
CC1(O)C2CCC1CC2,"[90.3619235090018, 100.663111252997, None, None, None, None, None, None, None, None, 99.4124858160157, None, None, 101.564841686039, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C1\CCCN1C,"[82.6379152280274, None, 104.588807557038, None, None, None, None, None, 78.7191215230052, None, 95.1441695980199, None, None, 111.020774807028, 93.3808693080131, None, 96.3759697650132, None, 89.7168442570254, None, 90.3336856040018, None, None]"
CNC1(C(=O)O)CC=CC1,"[81.3879172999731, 71.5385360360142, 84.3736051219256, None, 108.865908900975, None, None, None, None, None, 91.8371971680225, None, None, 92.5720102070221, None, None, None, None, None, None, None]"
CC[C@H](C)NCC(C)C,"[88.8634320169685, None, None, None, 82.5469264230074, 78.0627471089859, 88.1336390499562, None, 98.983897168992, None, None, 96.5962254239921, None, None, 99.7362804600186, None, None, 92.0994959300023, 89.4928235440203, None, 96.1538315790033, None, None, None, None, None, None]"
CCCN[C@H](C)C(C)C,"[89.3666942350177, 79.4106364410071, 81.5975053060146, None, None, None, 86.1977737850284, None, 99.1683848150256, None, None, 97.2438147120336, None, 89.592597475018, None, 91.8522573840201, None, 98.8075671400092, None, None, 92.9334553910369, None, None, None, None, None, None]"
CCCNC1CCCC1,"[89.3321812399978, 80.1554896239814, 82.3116105479952, 80.4648515609851, None, None, None, None, None, 100.086430482026, None, None, 97.2011440999986, None, None, None, 92.1735419920293, 88.2120776750079, None, None, None, None, None, None, None, None]"
CCC[C@H](C)NCC,"[87.7910191360009, 86.9256842249741, None, None, None, 81.8372137439801, 81.0032542830168, 99.9201405970181, None, None, 95.6587269780049, None, 96.6527012339922, None, None, 99.5743831379993, None, None, 92.4810214020021, 89.0196817580021, None, 100.252720366999, None, None]"
CCC[C@H](N)C(C)C,"[87.8236496039898, 86.6709155709753, None, None, None, 87.7219931459611, None, 99.9182580699872, None, None, 96.3947950350013, None, 96.5479072310071, None, None, 98.6864579029939, None, 94.9333265740172, None, None, None, None, None, None]"
CCNC(CC)CC,"[80.9135204959937, 82.0857073079948, 81.3615619220039, 79.1044120489955, None, None, None, 100.110275823966, None, None, 88.8866498500169, None, 91.7656611420247, 90.31235029802, None, None, None, None, None, None, None, None, None, None]"
CCN[C@@H]1CCCC[C@@H]1C,"[81.1682891499925, 81.6646487689521, None, None, None, None, None, None, None, None, 100.456660791983, None, None, 89.191619223996, None, 92.2249977300064, None, 98.0125132369833, None, 96.7085495349939, None, 96.8936646899902, None, 97.5318413429841, None, None, 98.7234809340074, None, None]"
CCCNCc1ccco1,"[89.427562607971, 80.6731845489941, 83.9657242719923, 68.4511917559973, 101.92565936102, None, None, None, None, None, 100.162986580047, None, None, 96.8422089520488, None, 90.4955829260211, None, 93.095980222019, 76.6728146739995, None, 118.394633066031, 118.249050978006, 117.816697277027]"
CC[C@@H]1CCNC[C@@H]1C,"[88.4097430100082, None, None, None, None, None, None, None, None, 99.3698152040164, None, None, 96.4362106290037, None, None, 98.4404743750086, None, 90.4918178719949, None, 94.4281818290084, 91.0264555400005, None, None, 98.9123611429943, None, None]"
CC[C@@H]1CNCC[C@@H]1C,"[87.0813064569736, None, None, None, None, None, None, None, None, 99.3277721010155, None, None, 95.7327730399963, None, None, 90.5922193120268, None, 94.1583529590119, 89.837953494005, None, 98.8897708190156, None, None, 99.3415772990164, None, None]"
CC(=O)NC1(C)CCCC1,"[87.5136601579877, None, 97.3950443810085, 93.6281078539596, 81.9758932329867, None, None, None, None, None, 97.3711990389973, None, None, 107.469073867007, 101.159470871992, None, None, None, None, None, None, None, None, None, None]"
COCC(=O)C(C)(C)C,"[82.2959228230348, 76.6452042779979, 76.1256268259899, None, 77.4760261940048, 74.9233195820292, None, None, 95.9624413340228, None, None, 81.3910548450365, None, 101.327643284031, None, None, None, None, None, None, None, None]"
CC(C)CN1CCCC1,"[87.9842919079766, None, None, 78.4819231209977, None, None, None, None, None, None, None, None, 94.6471824700262, None, None, None, 90.6894832070309, None, 89.5060012330227, None, 95.7478332560296, None, None, None, None, None]"
CCN(C)C(C)C,"[79.5330006959835, 76.7939239109791, 76.694149980017, 75.360693354995, 80.4679891060128, None, 99.3409497900536, None, None, 89.1420460130141, None, 89.7475921980191, None, None, 90.5802966410212, None, None, None, None, None, None]"
Cc1ccnc(NC=O)c1,"[102.231256244033, None, None, None, None, None, 92.0474126829911, None, None, None, 91.2178457850167, None, None, 113.48625766801, 106.505847552013, 105.035593965015, 91.9928194000576, 112.711911562039]"
N#CCCCC(=O)O,"[None, None, 84.1345241930298, 87.8976956660169, 96.2040322990192, None, 112.866906285004, None, None, 99.5304575080032, None, 93.920527048006, None, 114.292606733007]"
O=CNCc1cnccn1,"[None, 102.28898707203, None, 93.7956527570003, None, None, None, None, None, None, 95.5646006280285, 110.158577441029, 77.8895546250308, None, 106.525927839998, 107.872562154022, 107.556297618]"
Cc1ncc2cnccn12,"[112.203001763004, None, None, None, None, None, None, None, None, None, None, 87.6793225340332, None, None, 115.623553322036, 105.182431071037, 109.955892034041, 114.569338202022]"
CO/N=C1/CCCC[C@@H]1C,"[63.6871434280047, 52.4503397649818, None, None, None, None, None, None, None, None, 96.2008947539915, None, None, 83.8006894050166, None, 97.8135928840218, None, 97.1597285059962, None, 97.100115151004, None, None, 99.4444887750062, None, None]"
C/C=C/C(CC)=N\OC,"[101.036479108018, None, None, 96.1701468129978, 77.9999962090373, None, 54.12265125004, 63.0847347880275, 81.7518725200172, None, None, 105.006728551017, None, 85.7704401560372, None, 99.4833943330507, None, None, None, None, None]"
C/C=C(C)/C(C)=N\OC,"[99.5442627059683, None, None, 102.356130535003, None, None, 48.8622433030164, 60.748518780969, 82.3718514120214, None, None, 104.246815152009, 86.2881350810143, None, None, 86.5372561540274, None, None, 96.1099059490072, None, None]"
Cn1ncc(=O)nc1NN,"[None, None, None, None, None, None, None, 86.0728994940226, 72.4377564330268, None, 94.3691959830147, None, None, 109.099342249028, 73.7185023020035, 90.1347652510047, None]"
CCNCCCCO,"[84.528599844998, 84.6578666989926, 87.6994028220181, 84.1797048410228, 92.7458302000112, 90.3437257480121, 99.7946387970139, 100.579025047031, None, None, 92.0875732590324, None, 93.3356886600201, 91.6696522650174, None, 96.590577843042, None, 97.3523737690448, None, 91.7229905300254, None, 105.987525118037]"
COCCCNCCO,"[84.5355024440162, 84.9164004069819, 86.1569856999887, 82.7408267039816, 83.0865841630004, 86.7405690699778, 81.4456481280057, 97.7659021999995, 95.4133709590179, None, None, 93.7805925409669, None, 98.801292050025, None, 91.1670175560023, None, 94.4388494820171, 91.4983423079862, None, 92.5412622659927, None, 105.657455384015]"
CC1(CCCC(=O)O)CC1,"[96.1017483319564, 95.4930646019237, None, 85.6185829779926, 95.9950718020117, None, None, None, None, None, 97.4408525379998, None, None, 97.0241865619817, None, 97.7326442230122, None, 91.6288641800134, None, 112.667985932007, None, None, None, None]"
NC(=O)NC1NCCN1,"[102.285222018004, None, 100.865169151022, None, None, None, None, None, None, 107.921507856006, None, 106.106124319023, 92.797285938024, None, None, None, None, None, None]"
OCC1OCCCO1,"[98.3758409479934, None, None, None, None, None, None, None, 109.611389593019, 94.9163838310243, None, 95.5821708800198, None, None, 100.110275824002, None, None, None]"
CCOCC(=O)NN,"[88.5722678410259, 86.2065589110062, None, 87.5425255720219, None, 83.851517634031, 83.9563116370161, 101.57864688404, None, None, 94.4482621170291, None, None, None, 83.3357052360491, 87.7533685960246, None]"
O=C(O)/C=C/c1ccoc1,"[None, 110.74529835601, 108.338801341022, None, 125.733350820979, None, None, None, None, None, 113.623054630021, 113.289847351006, None, 118.593553419028, 118.336274729035, 118.325607076026]"
CC(C)(C)C(=O)/C=C/O,"[76.7681960419727, None, None, None, None, 97.1842013570057, None, 113.990774903985, 99.6258388760121, None, None, None, None, None, None, None, None, 104.86804906201, None, 84.8944375920017]"
COC(C)(C)[C@H](C)O,"[83.220871089018, 85.5206915740257, 86.3006852610183, None, None, None, None, 94.620199583023, None, None, None, None, None, None, None, None, None, 100.846343881034, None, None, 105.83504043103]"
CCCC[C@H](C)OC=O,"[None, 87.7012853490134, 89.4890584899941, None, None, None, 102.297144689009, None, None, None, None, 97.1013701690365, None, 97.5079960010443, None, 98.360153223033, None, None, 101.808942687029, None, None, 97.546274050019]"
C/C(N)=N/N,"[100.826263592995, 102.272671838, None, 68.4587218639961, 89.3089634070029, None, None, 80.7886462050058, None, 81.430587912008, None]"
C=CCCCC(=O)CC,"[None, 100.183066867996, 75.4993728439659, 84.217355380999, 85.1661489889934, None, 84.1401717739799, 84.663514280014, 109.505340572002, None, 105.558936471014, 85.0042516670098, None, 97.4571677719943, None, 90.646812594996, None, 89.4545454950099, None, 100.324256392997, None, None]"
C[C@@H]1CCCC(=O)C1(C)C,"[None, None, None, None, None, None, None, 75.5922441760168, None, None, 99.3465973710037, None, None, None, 97.2638950000186, None, 96.7342774040003, None, 89.6082852000141, None, None, None, None, None, None, None]"
CC(=O)OC1COC1,"[95.9743640049927, None, 100.162986579976, 96.704156972005, None, None, None, None, 97.2300095140328, None, None, 99.1319892930461, None, None, None, None]"
C=CC(=O)OC1COC1,"[None, 105.453514958995, None, None, 97.7884925240138, None, None, None, None, 110.917863331003, None, 112.248182411032, 98.8891433100529, None, None, None, None]"
CCN1C(=O)CCNC1=O,"[87.0976216910037, 106.464431957939, None, None, None, None, None, None, None, None, 101.994685350988, None, None, 97.6027498599834, None, 93.8452259679821, None, 91.3326799319765, None, 107.967316012961]"
O=c1nc[nH]c2c[nH]cc12,"[None, None, None, None, None, None, None, None, None, None, None, 102.530578037026, 90.4755026380361, 119.59568529203, 91.4619467860425, 120.014233795043]"
C=CCC(C)(C)CC=O,"[None, 99.0516681409636, 69.8530468619893, 84.4156482250335, None, 77.6818491459845, 82.830560490969, None, 109.154563041031, None, 104.876834188024, 85.4635882550272, None, None, None, None, None, None, None, 88.4448835140265, None, 86.123727723037]"
CCOC(=O)[C@H](C)CC=O,"[90.4108692109853, 97.3668064760084, 101.569861757991, None, None, None, None, 85.9034720640224, None, 101.45126255704, None, None, 96.2441928750248, None, None, 100.836931246022, None, None, 90.34058820302, None, 89.7413171080349]"
C=C(CO)C(C)(C)C,"[None, 92.0769056060236, 82.3235332190007, 92.9384754629886, 72.7420982980431, None, None, 109.171505784024, None, 80.3161319280395, None, 104.15770887402, 99.381737875022, None, None, None, None, None, None, None, None]"
CC(C)[C@H](CO)CCO,"[86.4029692280454, None, None, None, 97.0273241070094, None, 87.1051517990204, 97.4973283479999, None, None, None, 94.6314947450302, None, None, None, None, 94.0635991000372, None, 104.070485123026, 96.876721947033, None, 91.3446026030177, None, 104.036599637041]"
CC(C)[C@@H]1CCOC1,"[88.0909684379569, None, None, None, None, None, None, None, None, None, None, 95.8840027090068, None, None, None, None, 96.7913807229988, None, 92.0047420709918, None, 91.9062231579909, None]"
CCN(CC)C(=O)NC,"[80.8488870690499, 84.422550824016, None, None, 89.7701825219977, None, 93.1806939370191, 90.4334595350353, 99.4262910140522, None, None, 89.7526122700421, None, None, None, None, None, None, 100.41775523401, 93.1643787030246, None, None]"
O=C[C@@H]1CC(=O)N(O)C1=O,"[None, None, None, None, None, None, 85.5263391550115, None, None, None, 92.1396565060079, None, 95.7999165029694, None, 86.2398168879936]"
CCC(C)(C)OC(=O)OC,"[90.8764808889868, 86.1657708259665, 88.0482978259933, None, 93.9744928219768, 103.361399952998, None, None, 92.1120461100063, 99.4357036489927, None, None, 98.367683331014, None, None, None, None, None, None, None, 98.4498870099848, None, None]"
N/C(N=O)=C1/N=CON1,"[None, 53.6225265769829, None, None, None, None, None, None, None, 85.984420725032, None, 116.323853366015, 46.4532362520347]"
N#Cc1ncon1,"[None, None, None, None, None, None, None, 119.096815637041]"
NNC(=O)c1ncon1,"[None, None, None, 106.645782059016, None, None, None, None, None, 83.7015429830172, None, 82.9949678490177, 118.265993721034]"
NC(=O)c1ncon1,"[None, None, 104.263130386004, None, None, None, None, None, None, None, 118.195085204035]"
CNc1ccc(C)cc1N,"[67.272102344978, 102.358013061998, None, None, None, 102.802289434018, None, None, 106.625701771031, None, 91.4136285930218, None, None, 81.9231824770128, 110.498687319026, 111.391005117021, 88.4430009870312, None, None, None, 82.8644459770262, None]"
CN(N)CC(C)(C)O,"[66.2624403639946, 64.6089541490315, 68.9971245860101, 80.4918344479883, 87.2256335270015, None, 101.241047042, 92.5701276799911, None, None, 78.8891764620039, None, 93.5289614319959, None, None, None, None, None, None, None, 105.86516086299]"
COC(=O)/C(C)=C/C(=O)O,"[93.8797389629663, None, None, None, None, None, 104.214184683985, None, None, 98.0664790110254, None, None, 84.7243826530387, None, None, None, 112.868161303037]"
CC(=O)/C=N/CC(=O)O,"[None, None, 83.9092484619922, None, 69.3974753279624, 75.3719885170022, None, 111.027049896977, 94.4168866670013, None, None, 97.1308630919977, 80.0293603150145, None, 112.693086292015]"
CCc1n[nH]nc1CC,"[80.1680398038783, 108.922384710976, None, None, None, None, None, None, None, 99.5461452329993, None, None, None, None, None, None, None, None, None, None]"
CN(C)c1ccc(N)nn1,"[72.4622292840006, None, 96.3960500529981, None, None, None, 106.473844593022, None, None, None, 89.4325826800297, None, None, None, None, None, 108.75546731704, 110.422758730004, 89.9596902400186, None]"
CC(C)(C)C=C1CCCC1,"[70.5345216360165, None, None, 92.7928933749994, None, None, None, None, None, None, 98.7598764560226, None, None, None, None, None, None, None, None, 104.547391962999, 83.8119845669881, None, 96.5510447759992, None, None, None, None, None]"
C=CCCCC[C@H](C)O,"[None, 99.3258895740203, 74.4708855929944, 87.0574611149981, 88.5540700800362, None, None, None, 109.551148729029, None, 105.584036831022, 83.7021704920156, None, 94.5336033410276, None, 94.1759232110389, None, 97.7702947630241, None, None, 100.889014493033, None, None, 103.801283762028]"
COc1ccc(N)c(O)c1,"[59.8323556409636, 101.984017698015, None, None, None, 106.717318085014, None, 114.893760354988, None, None, 96.6570937970168, None, None, 113.926141477041, 111.081015670912, 81.2573954280172, None, 74.9471649240047, 115.210652400008]"
CCOC(C)(CN)OCC,"[None, None, 89.2054244219968, 88.4367258970114, 79.6861128919893, 88.1512093020189, None, None, None, None, None, None, None, None, 100.180556832003, None, None, 89.6635059920174, None, 102.710673120035, None, None, None, None, None, None]"
CCOCCNN,"[87.645437047976, 80.2251431229839, 82.7596519740054, 75.9769071930087, 65.2264230050064, 64.8944707440241, 101.307562996011, None, None, 93.8100854639995, None, 90.8689507810058, None, 87.4847947440249, None, 76.0628759260413, 76.0735435790144, None]"
COC(C[C@H](C)O)OC,"[None, 86.2473469960103, 87.5971188550267, None, None, None, None, None, None, None, None, 91.4362189170361, 98.1719005230446, None, None, 99.6741570690328, None, None, 103.833914230017, None, None, None]"
C=COCc1ccccn1,"[None, 100.830656156038, 57.611601290006, 97.9836478230205, None, None, None, None, None, None, 115.786705662016, None, 108.789980312025, 85.5696372760092, None, 112.919617041014, 110.326122344034, 112.583272217043, 106.101731756034]"
Cc1ccnc2nccn12,"[107.806046200012, None, None, None, None, None, None, None, None, None, None, 89.3221410959875, None, None, 115.021144681987, 105.408334311002, 114.295744277999, 118.788081209]"
Cc1cnc2nccn2c1,"[107.061193017002, None, None, None, None, None, None, None, None, None, None, 89.9998508160242, None, None, 105.016768695027, 114.431913731012, 119.458888330019, None]"
C=C=C(CC)C(C)=O,"[None, None, None, 80.261538644999, None, 86.8378329650175, None, 86.7355489979904, None, 87.3053271700143, None, 100.425285342027, None, None, 95.0356105410086, None, None]"
C[C@H](C#N)C(=O)N(C)C,"[None, None, None, None, None, 95.6085262580246, 92.8518792209932, None, 102.390643530023, None, None, None, 92.4025827770218, None, None, None, None, None]"
CCCC[C@H](C#N)C(N)=O,"[90.1353927600031, 88.1342665589903, 90.4064766479964, None, None, None, None, 105.982505046014, None, None, None, None, 96.889272127037, None, 97.7031513000153, None, 98.6946155200446, None, None, 116.463787873019, None]"
C[C@@H]1CNC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.287860871017, None, None, None, 92.1848371540008, None, 108.158706258013, None, 100.043759869991, None, None]"
COC(=O)[C@H](C)CC#N,"[93.5063711080172, 100.608517969992, None, None, None, None, None, None, 98.7140682989955, None, None, None, 101.109270152012, None, None, 92.0022320349982, None]"
C1=CC2=NC=NC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 109.829762725003, 111.728604958989, 111.71417225199, 65.7058398810087, None]"
CN(C)NC(=O)CC#N,"[68.5653983939943, None, 77.629765899009, 81.9708731609637, None, 81.4688659610184, None, None, 96.4368381380022, None, None, None, None, None, 90.2389317449913, None, None]"
CC1(C)CC1(CO)CO,"[93.4034596319917, None, None, None, 93.6896037360183, None, None, None, None, None, None, None, None, None, None, 107.410715530011, None, None, None, None, None, None, None]"
CC1(C)C[C@]1(O)C(=O)O,"[96.4311905570164, None, None, None, None, None, None, 110.650544497, None, None, None, None, None, None, None, 108.93305236402, None, None, 112.67488853099]"
C1=C[C@H]2OO[C@@H]1[C@H]1O[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 111.445598400026, 111.441833346035, None, None, None, None]"
C1CC12CNC2,"[None, None, None, None, None, None, None, 106.467569503003, None, None, None, 92.5255745409966, None, 92.6209559089877, None, None]"
CN1CN(N)C=N1,"[66.4161800690345, None, None, 39.6730015070316, None, None, None, 92.5776577880435, None, None, 81.5190666810343, None, 79.2725844610346, None, 115.481108779038]"
CCCN(C[C@H](C)O)N=O,"[89.9195296639773, 79.5217055339764, 68.7298057520073, 70.1981768120097, None, None, None, 43.0552750169816, None, 100.406460072039, None, None, 95.634254127031, None, 85.6932565490181, None, 86.899956356039, None, None, 101.52593612803, None, None, 104.108135663038]"
O=Cc1ccc(C=O)[nH]1,"[None, 106.91874847404, None, None, None, None, None, None, None, 91.7330306740358, 118.250305996003, None, None, 102.782836655031]"
CC1(C)OOC1=O,"[81.9733831969574, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=N)c1ccco1,"[None, None, 102.936576359964, None, 121.736118491012, None, None, None, None, None, 101.362783788014, None, None, 95.9555387350046, None, 100.567102376025, 119.089285529025, 118.495662015025, 118.070838422028]"
CCOc1ccc(N)nn1,"[89.6333855600221, 71.5994044090032, 104.872441624999, None, None, None, 107.213050195047, None, None, None, 101.35839122499, None, None, 95.7628934719915, None, 112.37368421093, 110.84256225105, 93.839578387032, None]"
O=Cc1cccc(CO)n1,"[None, None, None, None, None, None, 97.8957965630283, 86.8673258879788, None, None, 92.3799924530075, 114.694212493028, 111.043365131007, None, 78.3124956909974, None, 103.798146217001]"
C[C@H](CC#N)C(=O)O,"[None, None, None, None, None, None, 110.786713950013, 101.191473831019, None, None, None, 91.9419911710432, None, 112.258850064041]"
CC(O)(CN)CN,"[86.486427925013, 103.110396352989, 78.4486651440103, None, None, None, 101.460675192017, None, None, 107.765885624006, None, None, None, None, None, None, None, None]"
CCOc1nn(C)c(=O)o1,"[92.0649829349824, 55.8137880049793, 113.959399453992, None, None, 79.4225591120127, None, None, None, None, 101.837180591993, None, None, 97.3517462599038, None, 93.758002217131, None, None]"
CCn1nc(OC)oc1=O,"[84.8793773760041, 79.9553142530944, None, None, 113.336283016996, 53.8810602850079, None, None, None, None, 101.884871275944, None, None, None, None, 99.6063860970612, None, None]"
CC(C)(C)C=C1CC1,"[None, None, None, 93.6682684300009, None, None, None, None, 101.215946682028, None, None, None, None, None, None, None, None, 104.440087924021, 96.6018730050492, None, None, None]"
COC1(OC)CCCN1C,"[None, 89.2819805199819, None, None, None, None, None, None, 82.6749382590053, None, None, None, None, None, None, None, 97.0568170299707, None, 98.6757902500208, None, 90.5426461010093, None, 94.5894516420293, None, None]"
N#Cc1ncoc1C#N,"[None, None, None, None, None, None, None, None, None, 119.20411967602]"
C=CC[C@](C)(O)CC(=O)O,"[None, 101.77003712902, None, None, None, None, 94.8285325709964, None, 111.798885967025, 109.731243812038, None, 105.640512641022, 86.8403430010469, None, 100.821871030024, None, None, 106.491414845049, 94.2424391650493, None, 110.835032143033]"
C=CC(=C)CCCCCC,"[None, 110.655564569023, None, None, 77.4779087209644, 87.1484499199824, 87.756506140981, 87.5023649959806, 89.2192296199976, 108.798137929004, None, 99.4764917339968, 110.814324346014, None, 88.235923017019, None, 95.9994643650006, None, 97.2218518970177, None, 97.2852303060004, None, 97.0775248270254, None, 100.132238639018, None, None]"
O[C@@H]1CC[C@@H]2OC[C@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 103.497569406046, None, 97.8914040000394, None, 99.6754120870296, None, None, 95.2169606420501, None, None]"
C=NCC(=O)OC,"[None, 67.6743356139969, 78.5823245609939, None, 100.286605852985, 93.1436709059699, None, None, 82.1905013110156, None, 98.4341992850244, None, None]"
NCC#CCO,"[None, 117.024780918993, None, 119.145133829991, None, 100.40206750905, None, 79.1489651880257, None, 81.9457728010271, None, None]"
C[C@H](O)[C@]1(C)CCOCO1,"[None, None, None, None, None, None, None, None, None, None, 101.143155638034, None, None, None, 104.825378450011, 99.062335794008, None, None, 99.8009138870337, None, 94.5172881070331, None, 94.3001699930106, None]"
COC(=N)C(C)C,"[None, 99.1319892929748, None, 98.5007152389991, 81.6464510079624, None, 97.949762336999, None, None, 97.3304109539933, 88.836449130001, None, None, None, None, None, None]"
C=C[C@@H]1CC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, 109.032826295018, None, 107.576377906021, None, 93.7818475590351, None]"
CCCCC(=N)OC,"[89.2757054299977, 86.9627072559876, 82.7408267040173, 99.9810089700071, None, 98.4147465060022, 81.2975560040229, 98.4982052030412, None, None, 97.0448943590364, None, 96.1324962730215, None, 91.0540659360378, None, 97.6115349860326, None, None, None]"
N[C@]1(C(=O)O)CCNC1,"[None, None, None, 112.107620394995, None, None, None, None, None, 98.9782495880063, None, None, None, None, 89.899449376028, None, 97.1804363030152, 90.0801719679998, None]"
CCn1c(C)ccc1C=O,"[84.1282491029387, None, None, 110.521905151932, None, None, None, 111.14439407993, None, None, 101.709168755924, None, None, None, None, 86.6734256069333, None, None, 117.853092798935, 117.46591974595, 90.3725911619749]"
CCc1cc[nH]c1C(C)=O,"[77.0643802900097, None, None, None, None, None, 109.873688354999, 85.7798527909778, None, None, 99.3980531090165, None, None, 85.4171525890018, None, 117.716923346029, 117.453369566017, 96.7713004350495, 95.2521011459971, None, None]"
CC(=O)C(C)(C)NO,"[84.0134149559789, None, 75.2144837580075, 66.7926854690113, None, 58.1914196059688, 62.9429177539932, 93.659483304023, None, None, None, None, None, None, None, None, 79.0661340000208, 72.0581134880222]"
COC[C@H](O)CCN,"[86.2548771040269, 84.7563856120292, None, None, None, 82.9422570930081, 86.704173548034, 95.7371656030208, None, None, 95.6913574460295, None, None, 105.759111842008, 98.7429337130297, None, 90.4077316660289, None, 101.057186905037, None]"
COC[C@@H]1CCNC(=O)O1,"[83.9738818890074, 86.2084414380015, None, None, None, None, None, None, None, None, 95.3437174600511, None, None, 94.5072479630228, None, None, 99.6622343979915, None, 90.0883295850505, None, 107.52241213205]"
C=C=C(C)C#N,"[None, None, 79.3096074919947, None, None, 87.3266624759961, None, 91.3483676570082, None, None]"
C/C=C(/C)C(C)(C)C,"[95.0883212970182, None, 93.3105883000122, 86.4832903799853, 72.2727215659797, None, None, 84.7105774550022, None, None, 102.630979477022, 86.2015388390189, None, None, 97.7847274700234, None, None, None, None, None, None, None, None]"
OC1(C2(O)CC2)CC1,"[103.478116626988, 100.49619385899, None, None, None, None, None, None, None, 92.3335567870177, None, None, None, None, None, None, None, None, None]"
O=C=C/C=C/C=O,"[None, None, None, None, 100.879601857986, None, 100.03622976201, 107.829264033025, 112.322855982022, 88.9845412540194]"
c1coc(C2CC2)c1,"[None, None, None, 119.055400043003, None, None, None, None, None, 118.104723908013, 117.640367248009, 94.6704003030033, None, None, None, None, 117.90831359101]"
O=Cc1ccc(C2CC2)o1,"[None, 106.608131518969, None, None, None, 119.75695510498, None, None, None, None, None, None, 119.037202282013, 117.651662410016, None, None, None, None, None]"
C[C@@H]1C[C@@H]1c1ccco1,"[None, None, None, None, None, None, None, None, None, None, 97.3762191110203, None, None, None, 106.636369424004, None, None, 118.338784764993, 118.027540300994, 117.887605793991]"
CCCNCNCCC,"[89.4702332200416, 80.4497913449874, 82.023583917009, 78.2158593050274, None, None, None, None, 100.18369437703, None, None, 97.2651500180154, None, 90.3920439410328, None, 92.4214080470456, 89.1627538100332, None, None, None, None, None, None, None, None, None]"
C[C@@]12CCCC[C@@H]1C(=O)C2,"[None, None, None, None, None, None, None, None, None, None, None, 99.2606286380424, None, None, 96.0082494910498, None, 96.0151520900324, None, 97.4107321060402, None, 96.1814419750406, None, None, 95.1090290940373, None]"
C[C@@]12CCC[C@@H]1OC(=O)C2,"[None, None, None, None, None, None, None, None, None, None, None, 98.8194898110147, None, None, 93.778082505009, None, 94.0679916629904, None, 94.8335526430194, None, None, 90.9555470230012, None]"
N#CC1CCC(CO)CC1,"[None, None, None, None, None, 89.927059771994, 95.8149767190027, None, None, None, 89.4482704050257, None, None, None, None, 96.0848055890349, 94.2568718720129, None, None, None, None, None, None]"
C=COCCC(C)C,"[None, 101.948877194032, 66.8184133380177, 88.3162441689946, 86.5573364420123, 87.0863265290322, None, 115.769135410025, None, 108.389002061038, 95.8036815570313, None, 98.2923822510258, None, 94.3240153350217, None, None, None, None, None, None]"
C[C@H](O)[C@H](C)CN(C)C,"[None, None, None, None, None, 82.3304358179833, 79.9791595949985, None, 101.052794342012, None, None, None, 107.239405573016, None, 99.9879115690253, None, None, 95.048788230011, None, 93.7467070550168, None, None, None, None, None]"
C[C@H](CO)NO,"[None, None, 97.961685007969, None, 64.5913838969689, 102.457786992996, None, None, None, 93.9926905830022, None, None, 81.4801611230255, 71.6081895350167]"
C[C@H](O)CNO,"[None, None, None, 73.7592903870075, 64.1766004480174, 101.37219642299, None, None, None, None, 95.72336040502, None, 81.5347544059947, 72.4923497159959]"
O=C1C=CC2CC1C2,"[None, None, None, None, None, None, None, None, None, 112.934049748013, 108.375824372, 104.148296239008, None, None, 105.939834434015, None, None]"
Cn1ccn(C)c1=O,"[72.5902411199985, None, None, None, None, None, None, None, 93.2177169680326, None, None, None, None, None, None, None]"
Cn1cc[nH]c1=O,"[73.6024131369755, None, None, None, None, None, None, 93.2810953770153, None, None, None, 115.599080471026, 85.175561624041]"
N#CCC(C#N)C#N,"[None, None, 64.3297126440232, None, None, None, None, 95.0726335720221, None, None]"
C#Cc1cnn(C)c1,"[None, None, None, None, None, 100.19749957496, None, None, 125.368140583009, 116.427392351004, 93.6883487179858, None, None, 118.91923058999]"
CC1=CCC(=O)C1,"[105.790487292036, None, None, None, None, None, None, 87.6893626780078, None, None, 112.567584492011, 78.5346338770073, None, 79.9195462400064, None]"
CCN[C@@H]1CCCCO1,"[84.2048052010307, 85.9172772619875, None, None, None, None, None, None, None, 100.258995457019, None, None, 93.9437448810187, None, 97.710681408032, None, 99.079906046035, None, 98.0589489030444, None, 98.8577678600251, None, 94.4231617570211, None]"
CO[C@@H]1C=CCC1,"[84.3033241140317, None, None, None, None, None, None, 95.0192953070141, None, None, None, 112.157193606013, 111.713544743027, 84.6371589020092, None, 97.2337745680233, None]"
CC(=O)N[C@@H]1C=CCCC1,"[89.216719584004, None, 99.6616068890288, None, None, None, None, None, None, None, 97.338568571044, None, None, 106.903060749044, None, 108.490658519031, 107.557552636033, 83.7348009600403, None, 97.0988601330429, None, 98.5866839720318, None]"
CCC(=CCO)CC,"[75.7560240250313, 94.7444463649947, None, 95.4353337739982, 79.3547881400055, None, None, 99.5725006110397, None, None, 84.8818874120334, None, 107.624696099042, 79.4558170890357, None, 103.939335742036, None, None, None, None, None]"
CC(C)OC(=O)CCN,"[88.8270364949891, None, 94.6063943849865, 101.908716617991, None, 92.8964323599877, 78.3055930920148, 86.7091936200213, None, None, None, 97.0511694490206, None, None, None, 92.9234152469909, None, 90.9724897659941, None, 99.6220738220216, None]"
CC(C)OC(=O)[C@H](C)N,"[89.0472921540037, None, None, 101.854750843985, None, None, None, None, None, None, None, 97.1415307450065, None, None, None, None, 101.118682787024, None, None, 101.159470872028, None]"
Cc1ccc(O)c(N=O)c1,"[104.421890162995, None, None, None, 119.735619798998, None, 59.6830084989839, None, None, None, 90.2125763670222, None, None, 110.494922265, 113.755459029008, 87.0926016190164, 113.246549230044]"
O=C(O)c1c[nH]c(=O)[nH]1,"[None, 112.565074456017, 114.984749160043, None, None, None, None, None, None, 108.724719376011, 120.137225559018, 88.2622783950238, 88.195134932015]"
O[C@@H]1CCC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 103.052665524992, None, 95.6988875540105, None, 85.2194872540015, None, 84.7469729770173, None, 97.2525998380114, None, 97.386259254995, None, 84.5888407089885, None]"
COC1(C)OCCCCO1,"[87.9190309719987, 91.2950293920002, 89.3346912759915, None, None, None, None, None, None, None, 95.0983614409929, None, None, 101.727994026019, None, None, None, None, None, None, None, None, None, None]"
COCCC(C)(C)OC,"[86.9294492790003, 84.1878624579308, 85.3085935319548, 83.6224768490028, 83.8126120759508, None, 83.6833452219918, 85.0525698599592, 95.1730350120183, None, None, 92.7276324389859, None, 97.398809434999, None, None, None, None, None, None, None, 94.1376451619929, None, None]"
C[C@@H]1CCNC[C@@H]1CO,"[None, None, None, None, None, None, None, 96.8880171090045, None, 102.597721500035, None, None, None, 102.485397389033, None, 92.0411375930069, None, 95.0368655590411, 91.6589846120087, None, None, 95.634254127031, None, 107.416990620031]"
NC[C@H](O)CN1CCCC1,"[88.6990246589912, None, None, None, 79.1746930569964, None, None, None, None, None, 100.930430087, None, 90.1648856829999, None, None, 106.035215801988, 91.9030856129988, None, 90.4792676919909, None, 95.7930139039868, None, None, None, None, None]"
O=CCC1(O)CCCCC1,"[None, 83.4888174320193, 76.9376234720087, 95.5282051060134, None, None, None, None, None, None, 85.9053545910176, 87.4603218930154, None, 103.669506872004, None, None, None, None, 97.5481565770143, None, None, None, None, None]"
CC(C)(O)CC=O,"[None, None, 95.2659063441049, 77.0593602180937, 83.963841745104, None, None, None, None, None, None, None, 104.580022431095, 89.723746856115, None, 87.8857729951183]"
OOC1CCCC1,"[43.5717149239975, 69.430105795987, None, None, None, None, None, None, 94.2788346870288, None, None, None, None, None, None, None, None]"
NOCc1ccco1,"[55.796217752988, 40.9775927179838, None, None, None, None, None, None, 83.0589737669987, None, None, None, 117.861877924984, 118.166847298999, 118.104723908013]"
CN(C)c1ccc(N)nc1,"[68.0966491710007, None, 94.4281818290084, None, None, None, None, None, None, None, 88.94814573204, None, None, None, None, None, 108.854613739004, 111.581140344004, 89.0385070279189, None, 103.564712869019]"
CCN(C#CC(C)=O)CC,"[82.67305573201, 70.6637884899755, 119.824098567988, None, 97.9447422649761, 70.1868816500025, None, None, None, 100.242680223024, None, None, 91.1005016019919, None, 95.3650527659972, None, None, None, None, None, None, None]"
CC(=O)c1ccncn1,"[None, None, 92.2080549870135, None, None, None, None, None, None, 93.8132230089916, None, None, 115.24202785, 106.040235874011, 107.523039641013]"
C1=NCc2c1c1ncc2o1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 70.4974986050387, None, None]"
C1CC[C@@H]2CN[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 97.5776495000111, None, 96.5077466550015, None, 95.702652608001, None, None, 93.0997452760094, None, 93.3225109710177, None, 95.7785811970233, None, 96.082923062004, None]"
C=C(CC)C(=C)OC,"[None, 97.516153617988, 77.6065480660319, 109.760736734963, None, 91.4732419479783, 64.6340545089682, 111.799513476024, None, 87.1164469610275, None, 100.368182023028, None, None, 111.050895239023, None, 97.530586325023, None, None]"
NC(=O)C#Cc1ccco1,"[None, None, 109.773914424037, None, 146.93750744002, None, None, None, None, None, None, None, 119.253692887037, 118.813809078042, 117.919608753017]"
C[C@H](O)CCN,"[None, None, None, 85.6857264410014, 89.2763329389961, 101.331408338022, None, None, None, 106.168875219008, 99.5135147650103, None, 91.042770773995, None, 99.4695891350142, None]"
C[C@@H]1OCCN1N=O,"[None, None, None, None, None, 40.5904196649983, None, None, 102.005980512995, None, None, None, 93.8245181709987, None, 89.3422213840081, None]"
NCCC1(O)CCCCC1,"[88.8483718010065, 84.7921536250103, 87.3925509210081, 100.563337321999, None, None, None, None, None, None, 100.183066868032, None, 90.3951814860249, None, 98.9305589040197, None, 105.646787731006, None, None, None, None, 97.4395975200386, None, None, None, None, None]"
CCC(CC)(CN)CO,"[None, 85.0450397519068, None, None, 81.055337530028, 88.3005564440342, 85.8601739430247, 97.2482072750225, None, None, None, None, None, None, None, None, None, None, 90.8808734520114, None, 98.4636922080213, None, 91.7436983270445, None, 104.685443943043]"
NN1CCCOC1,"[68.6331693660373, None, None, None, None, None, None, 86.6759356430339, None, 92.9359654270306, None, 99.1307342750136, None, 94.7733117790288, None, 93.1700262840103, None]"
COCN(C)N=O,"[86.5372561540274, 80.8808900280047, 71.6872556689954, 73.6419462039827, 48.0132236259841, None, 98.8646704590433, None, None, 92.9378479540258, None, 94.8461028230234, None, None]"
O[C@@H]1CCCNCC1,"[None, None, None, None, None, None, None, None, 103.55404521601, None, 95.7195953510295, None, 97.8562634960211, None, 87.2174759100221, None, 94.8850083810321, 87.7565061410167, None, 94.5110130170133, None]"
C#CCc1ccccc1O,"[None, 112.566956982977, 90.5282133939744, None, None, None, None, None, 112.224337068986, None, 131.41481730701, 77.964228195985, None, 111.13686397202, 112.137113317992, 111.223460214016, 111.821476291004, 84.9816613429955]"
CC(C)/C(=N\O)C(C)(C)C,"[77.3938225149983, None, None, None, None, 90.2765822850033, 75.3694784809728, None, None, None, None, None, 91.2931468650049, None, None, None, 78.909884259023, None, None, None, None, None, None, None, None, None]"
CCC/C=C(\C)C(C)=O,"[89.9182746459805, None, 98.5007152389991, None, 102.19799826701, 93.6889762270199, 83.8672053589913, None, 100.085175464029, None, None, 96.9507680090244, None, 79.2073235250567, None, 104.27693558404, 88.3413445290382, None, None, 95.8193692820273, None, None]"
C[C@H](N)c1ccccc1N,"[None, None, None, None, None, None, None, None, None, None, 102.094459281986, None, None, None, 100.563964830998, None, 110.172382638994, 112.032946824005, 110.705137780005, 111.421125549016, 94.0774042980023, None]"
C[C@@H]1NC(=O)OC1(C)C,"[None, None, None, None, None, None, 86.8698359240081, None, None, 100.597222808021, None, None, None, 105.926656745013, None, None, None, None, None, None]"
Cc1cn(C#N)c(C)n1,"[110.384480680994, None, None, None, None, None, 113.07021920099, None, None, 90.6913657340261, None, None, 120.79673751803, 89.5944800020133, None, None]"
CCC[C@]1(C)N=NC(=O)O1,"[89.0152891949775, 90.2784648119985, None, None, None, None, None, None, None, None, 100.504351476006, None, None, 96.2975311399972, None, 98.3896461460299, None, 103.246565806002, None, None]"
CN(C)CC1(CO)CCC1,"[79.8448726690165, None, 81.9357326570168, 84.1313866480377, 88.950655767998, 98.9343239580102, None, None, None, None, 92.9384754629886, None, None, None, None, None, 92.0863182409642, None, 92.5575775000228, None, 109.059809181985, None, None, 98.3915286729895, None, None, None]"
Cc1cc(C)cc(NN)c1,"[102.169132853047, None, None, None, None, None, 85.1950144030276, 59.7557995430142, None, None, 89.8473661290169, None, None, 112.041731949983, None, None, None, 112.083775053055, 76.1739450190106, None, None, None]"
CN(C)CC1(CO)CC1,"[80.6330239729885, None, 81.4500406909946, 92.2174676220255, 97.4301848849911, 96.4349556110069, None, None, None, 92.8274063700193, None, None, None, None, None, 91.6909875709992, None, 91.5102649790275, None, 108.299895783013, None, None, None, None]"
COC(=O)/C(C=O)=C/O,"[95.6242139829493, None, None, None, 110.802401675009, None, None, 127.01472419899, None, None, None, None, None, 101.221594262978]"
CC(C)(C)/C(=C\N=O)NO,"[72.6655422000224, None, None, None, None, 57.373775379, None, 85.1994069659808, None, 99.8448395170299, None, None, None, None, None, None, None, None, None, 58.8070059350198, None]"
O=C1CC=C(O)C(=O)N1,"[None, None, None, None, 118.859617234998, None, None, None, None, 72.8142618330036, None, 112.187314038008, 93.0627222449959, 119.684164061021]"
Cc1cccc(CN)c1C,"[101.913736690014, None, None, None, None, 92.3523820570059, 75.844502794022, None, 100.773552836968, None, 90.1234700890332, None, None, 110.88648788101, 111.020774807028, 110.771026225017, 79.1339049720281, None, 98.3921561820235, None, 88.9468907140075, None, None]"
CNC(=O)C(C)(C)O,"[None, 100.052544995969, None, 84.7965461879992, 78.5798145249646, None, 92.178562063981, 92.3523820570059, None, None, None, None, None, None, None, None, None, 103.839561811003]"
C=C=C(C)C(=C)C,"[None, None, None, 88.7209874740071, None, 100.524431763991, None, None, 92.3072014090129, None, None, 109.875570881995, None, 90.6505776489865, None, None]"
C=CCOOC(C)(C)C,"[None, 96.524061888996, 52.3116602760465, 37.7164284450134, 69.90136505501, 86.9175266079947, None, None, 109.745676519037, None, 107.265133442022, 81.0584750750201, None, 101.980880153023, None, None, None, None, None, None, None, None]"
COC1=NCC[C@H](C)CC1,"[76.30132934601, 101.507738367005, None, None, None, None, None, None, None, None, 97.7075438630042, None, None, 88.395310303009, None, 97.8129653750234, None, None, 100.446620648009, None, None, 97.4295573759927, None, 94.5041104179951, None]"
O=C1N=C2N=CNN2C1=O,"[None, None, None, None, None, None, None, None, None, None, None, 115.068835366045, 78.8427407960498]"
CCC(CC)CC=O,"[None, 85.3870321569708, None, None, 79.3729859009595, 83.0596012759972, None, None, None, None, None, None, 95.1623673590096, None, None, None, None, None, None, None, None]"
CC1=NN[C@H](C)CC1,"[99.2637661830345, None, None, None, None, None, None, None, 86.3170004950127, None, None, 89.3704592890082, None, 101.533466236011, None, None, 99.7136901360399, None, 82.7583969560086, None]"
Cn1cnc2ncccc21,"[90.8382028400121, None, None, None, None, None, None, None, None, None, None, 93.8232631530376, None, None, 113.963792017017, 106.259236515029, 112.66296586002, 111.073485563038]"
C[C@@H]1C=NNC[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.080155392042, None, None, None, 103.852739500041, 91.3207572610422, 88.2622783950238, None, None, 100.323001375035, None, None]"
CC1=NN(C)C(=O)CC1,"[100.568984902985, None, None, 87.7621537220024, None, None, None, None, None, 86.1450630290188, None, None, 93.4831532750402, None, None, None, None, None, None]"
O=C(O)C1=CCCC=C1,"[None, None, 108.242164954981, None, None, None, None, None, None, 112.731364341025, None, 71.8359753020123, None, 76.0434231469834, None, 109.458904905976, 111.983373612988]"
COC(=O)C1=CCCC=C1,"[93.095980222019, None, None, 106.761871224044, None, None, None, None, None, None, 97.8788538200354, None, None, None, 71.6050519900603, None, 75.5244732040452, None, 109.337795669033, 110.804911711038]"
Cc1cnnn1N,"[114.927645840973, None, None, None, None, None, None, 90.383258814948, None, None, 117.629072086002, 86.2040488750126, None]"
c1occ2c1CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 117.552515988016, None, 90.3387056760248, None, 97.3172332650266, None, 96.4481333000093, None, None, None, None, None]"
CCc1ccn(C(N)=O)n1,"[80.2816189329483, None, None, None, None, 102.06245632296, 109.755089154013, None, None, None, 100.220089898974, None, None, None, None, 118.884090086043, 119.657181174018, 118.74980315999, None]"
CC(=O)OCC1CCC1,"[94.6258471640087, None, 100.893407056022, None, 89.2192296200333, None, None, None, None, 97.2595024370296, None, None, 96.1268486920357, None, 97.9974530210213, None, None, 98.3915286730251, None, None, None]"
NC[C@@H]1CCC[C@H](N)C1,"[86.7964173710508, None, None, None, None, None, None, None, None, 97.9773727330363, None, 90.6844631350436, None, None, 97.526193762034, None, 97.2268719690407, None, 97.8964240720267, None, None, 98.9864072050213, None, 98.3457205160338, None]"
C[C@@H]1CCCC[C@@H]1CN,"[None, None, None, None, None, None, None, 85.6549784999364, None, 99.2606286380067, None, None, None, 97.4101045970061, None, 97.9987080389825, None, 97.2312645319939, None, 96.5981079509874, None, None, 89.9364724070059, None, 98.3934111999847, None]"
CNC(=O)c1noc(C)n1,"[102.260749166994, None, None, 105.271537349026, None, None, None, 115.368157159003, None, None, 91.6232165990277, None, None, None, 93.1901065719953, None, None]"
C1=Cc2cocc21,"[None, None, None, None, None, None, None, None, None, None, 116.952617383997, None]"
CCC1=CCOC1=O,"[78.8659586289912, 110.889625425967, None, None, None, None, None, None, 100.687584104007, None, None, None, None, 114.654679426021, 78.8000701840149, None]"
N[C@@H]1CCCCCNC1=O,"[None, None, None, None, None, None, None, None, None, None, 106.836544794998, None, None, 98.9801321150015, None, 94.6396523620096, None, 94.8655556020099, None, 102.875707987011, None, 95.0512982660047, None, 106.798266745988]"
c1cc2nc[nH]n2c1,"[None, None, None, None, None, None, None, None, None, 116.963912546004, 119.302011079987, 114.647149318004, 65.7930636320025, 116.049004423996]"
CCNCCCCCCN,"[82.2469771210157, 81.4437656010818, 82.6441903180116, 80.5175623170303, 87.7383083799913, 87.4898148160123, 87.8656927069907, 81.0051368100121, 86.5654940590274, 100.299783542023, None, None, 90.2182239480436, None, 93.1537110499802, 90.2853674109811, None, 97.3806116740092, None, 97.2500898020177, None, 96.4217779220045, None, 97.447755137018, None, 90.3719636530478, None, 98.2861071610059, None]"
Cc1nc(C#N)c(C#N)[nH]1,"[112.99805566603, None, None, None, None, None, None, None, None, None, 91.4933222360346, None, None, 98.0890693350397]"
OC1(O)CCNCC1,"[102.186703105003, None, None, None, None, None, None, None, None, None, 100.681936523021, None, 91.0182979230211, None, 94.8304150980273, None, None, None, None]"
N#C/N=C(\N)N(CO)CO,"[None, None, None, 110.781066369027, None, None, 94.6578501229993, None, None, 110.366910429002, None, 95.4711017870149, None, 114.709272709025, None, None, None]"
C=C[C@](C)(O)C(C)C,"[None, None, None, None, None, 88.4542961490027, None, 109.689828218, None, 106.727358229024, 100.317981303012, None, None, 105.295382691001, 95.1786825930041, None, None, None, None, None, None]"
C=C1CO1,"[None, None, None, None, 111.759980408999, None, 102.578268721013, None]"
CC[C@@H]1C=CC=CC1,"[89.5122763230425, None, None, None, None, None, None, None, 99.2681587460234, None, None, 97.3291559360321, None, None, 108.36013664704, 109.570601508015, 109.940204309045, 109.222961522037, 74.5248513670365, None]"
C=CC[C@](O)(C=C)CC,"[None, 102.755853767993, None, None, None, None, None, 91.1224644169722, 109.620174719033, None, 105.953639632016, 87.782234010023, None, 106.70476790501, 106.766891296032, 109.801524820039, None, 98.119189767035, None, 100.374457113012, None, None]"
C=C/C=C(\C=C)C(C)(C)C,"[None, 115.162334207023, None, 106.921258509998, None, None, 69.3052315050169, None, None, 110.09143397802, None, 94.1564704320167, 98.0194158360372, None, 109.763246771028, None, 99.8906476740212, None, None, None, None, None, None, None, None]"
C#COCc1ccccc1,"[None, 113.924886458973, 42.0832635759745, 100.924782505978, None, None, None, None, None, None, 123.617390473006, 85.7290245619991, None, 111.193967291019, 111.273033424998, None, None, None]"
N#Cc1cccn1O,"[None, None, None, None, None, None, 57.7163952929911, None, 118.676384606997, 118.387730467012, 120.048119280994, 79.0893518329979]"
CO[C@@H]1C=CNC1=O,"[86.7619043759952, None, None, None, None, None, None, None, 95.8927878350203, None, None, None, 117.047998752042, 114.798378987014, 94.3830011810155]"
N#Cc1nccn1O,"[None, None, None, None, None, None, 57.0675509869884, None, 115.937307822028, 120.726456510029, 82.3116105479952]"
CCC(=O)CCOC(C)C,"[84.6854770949943, 84.8611796149787, None, 85.5677547489782, 80.4403787099755, 86.4073617909986, 87.6353969040014, 86.2454644689793, None, None, None, None, 89.4350927159877, None, 91.4788895289997, None, 92.6491938140055, None, 93.4392276450084, None, None, None, None, None, None]"
CC(C)OCC[C@H](C)O,"[86.2021663479816, None, 87.6661448449951, 87.4352215330074, 88.3356969480168, None, None, None, None, None, None, 93.6199502370158, None, None, None, 93.6023799850245, None, 99.7356529510202, None, None, 101.409846963002, None, None, 107.670504256033]"
O=C1NCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, 108.746054682028, 79.6741902210194, None, 112.760229755024, 106.236646191015, 107.861266992015]"
O=C1NCc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, 109.027178714032, 80.8131190559975, None, 106.942593816016, 112.804782894018, 112.480988250015]"
CC1=C[C@H](C)CCC1=O,"[104.801533108035, None, None, None, None, None, None, None, None, 89.3441039110034, None, None, 107.027307531016, None, 101.185826250033, None, None, 97.5481565770143, None, 90.774196922031, None]"
CCCC1(O)CC1,"[88.5797979489712, 86.1042749440148, 93.7065464790112, 103.351359808987, None, None, None, 100.031837199021, None, None, 96.4412307010267, None, 96.1908546100168, None, 91.4694768940234, None, None, None, None]"
CC1(C)OCC(N)CO1,"[86.0647418770076, None, None, None, None, 89.3014332990041, None, None, None, None, None, None, None, None, None, None, None, 93.5465316840228, 100.440345558024, None, None, None]"
CNC[C@H](O)CO,"[82.5080208649987, 86.2335417980094, None, None, None, 97.3969269080037, 92.6065232020063, None, None, 92.4546660239973, 89.6710360999983, None, None, 105.915989092004, 93.6638758670119, None, 105.631727515008]"
Nc1cnc(C(=O)O)cn1,"[112.607117558982, None, None, None, 106.718573102975, None, 112.891379135978, None, None, None, 99.4156233610078, None, 106.788226602013, 113.650665025987, 108.814453162998]"
C=C[C@@H]1CC(=O)N1C,"[None, None, None, None, None, None, 97.9566649360173, None, 109.889376079995, None, 107.624696099006, None, 100.363789460004, None, 91.6646321929944, None, None]"
COC(C/C=C/CO)OC,"[None, 87.8192570410366, 73.043302617996, 99.9496335199436, None, 97.5858071170262, 80.0375179320295, None, None, None, None, None, 94.3961788700179, 84.4771441070209, None, 107.679289382011, 106.861645155042, 79.506017809016, None, 103.961298557017, None, None, None]"
COC(C/C=C/C=O)OC,"[None, 87.4540468029955, 70.456710519999, 101.70289366594, None, 98.4298067219998, None, None, None, None, None, None, 94.3409580780146, 81.8416063070404, None, 108.077130088041, 111.193967291019, 89.6076576910157, None, None, None]"
NC(=O)CCc1cnc[nH]1,"[103.968828665033, None, 91.4851646190552, None, 115.031812334996, None, None, None, None, None, 113.856487978038, None, 93.2490924180247, None, 86.8026924610349, None, 115.223202580012, 114.985376669042, 96.0772754810182]"
C1=C2CCC[C@H](CC1)O2,"[None, None, None, None, None, None, None, None, None, None, 111.822731309037, 92.152834195046, None, 96.5522997940317, None, 96.2134449340311, None, None, 97.0530519760158, None, 81.2988110220197, None]"
Cc1c[nH]cc1C#N,"[111.736762576004, None, None, None, None, None, None, None, 90.7108185130484, None, None, 118.943075932037, None, 119.350956782042]"
CCNC[C@H](C)O,"[83.3237825650079, 82.9479046740295, 86.3784963770002, None, None, None, 100.503723967043, None, None, 91.0101403060417, None, 93.177556392027, 92.5632250810442, None, None, 101.076012175025, None, None, 105.160468256021]"
COC(=O)/C=C/C=C/C=O,"[95.0305904690213, None, None, 105.916616601002, None, 118.201987802982, None, 97.7859824879845, None, None, None, None, 113.293612405033, 110.582773525028, None, 112.213041907014, 89.7275119099984]"
C[C@@H]1CCCNCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.2100580429962, None, 93.8533835849972, None, 87.8763603599994, None, 92.5500473920062, 93.3545139300083, None, 95.3876430900116, None]"
C=C(C)CCCC=C(C)C,"[None, 98.1712730140462, 96.7882431780067, 76.5874734500366, 72.8249294860123, 99.3145944120132, None, 98.1756655770351, None, 110.420876203045, None, 88.0815558030164, None, None, 85.9517902570431, None, 96.6859592110152, None, None, None, 106.168247710045, 86.8698359240438, None, None, None, None, None]"
CC(=O)N[C@H](C)C(C)C,"[87.8449849100073, None, 97.43457744798, None, None, None, 86.955177147971, None, 97.3611588950227, None, None, 106.417368783022, None, 99.1777974500018, None, None, 95.3976832340219, None, None, None, None, None, None]"
O[C@@H]1CC[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 103.382107750017, None, 97.9108567790259, None, 94.873713219025, None, None, 106.748693535006, None, None, 93.7247442400009, None]"
NC(=O)CC[C@H](N)CO,"[102.19799826701, None, 87.3630579979756, None, None, None, None, 98.5948415889755, 114.14388709999, None, 89.3742243429987, None, 97.8493608970029, None, None, 102.779071601005, None, 92.7985409559852, None, 106.111144391011]"
N[C@H](CO)CCC(=O)O,"[None, None, 97.0191664901014, None, 85.0268419910955, 93.1217080911323, None, 110.43719143711, 102.370563242109, None, None, 91.1105417461093, None, 106.344577739135, 96.4355831201123, None, 90.5018580161123, None, 109.824742653123]"
CC[C@H](C)CC[C@H](O)CC,"[88.268553485008, None, None, None, 87.3843933040287, None, None, None, 89.835443458047, 99.0968487890279, None, None, 96.1532040700405, None, None, None, None, None, 94.3704510010472, None, 96.5140217450213, None, None, 103.635621386019, 97.3354310260163, None, 98.9148711790236, None, None]"
NCCCNCCCO,"[86.0496816610456, 81.0986356510257, 82.142810627029, 83.3953185910056, 84.802821278019, 84.7105774550379, 89.5988725649665, 98.7416786950328, 97.7527245110328, None, 90.1548455390253, None, 96.6326209460429, None, 91.1663900470396, None, 94.6145520020729, 90.900953740032, None, 99.1840725400217, None, 91.6100389100253, None, 105.098972373998]"
CC[C@H](C)CC(=O)C(C)C,"[88.9192803180058, None, None, None, 82.6297576109767, None, 80.4359861469866, 79.0253459150168, None, 99.3365572269934, None, None, 96.6112856400254, None, None, 99.430056068007, None, None, 88.7605205410143, None, 85.8256609480048, None, None, None, None, None, None]"
CC[C@H](C)[C@H](CC)C(C)=O,"[87.784744045981, None, None, None, None, 88.7969160629938, None, 83.0570912400035, None, 98.4291792130371, None, None, 95.6524518880207, None, None, None, None, None, None, 95.5031047460054, None, 100.099608171029, None, None, 94.4219067390243, None, None]"
CC[C@H](CC(C)C)C(C)=O,"[89.2713128669731, None, None, 85.6010127260013, 87.5142876669861, None, None, 83.73040839698, None, 100.311706213028, None, None, 97.0687397010119, None, None, 96.6922343009994, None, 94.1752957020048, None, None, None, None, None, None, 94.3045625559995, None, None]"
CCC(C)(C)CC(C)=O,"[89.0554497709831, 84.110678850983, None, None, 78.887293934973, 82.6360327009965, 83.4800323060058, None, 98.890398328014, None, None, 97.9554099180205, None, None, None, None, None, None, None, 90.2357941999993, None, 94.4099840680187, None, None]"
CC(=O)[C@H](C)CC(C)C,"[83.8640678139993, None, None, None, None, 85.5489294790258, 87.4571843479876, None, 94.5103855080149, None, None, None, 99.9195130880197, None, None, 96.6947443370287, None, 95.2878691590138, None, None, None, None, None, None]"
COC(=O)c1ncc(C)[nH]1,"[94.0912094959674, None, None, 112.223709559987, None, None, None, 112.453377853978, None, None, 98.0394961239152, None, None, 115.742780031984, 88.3313043850279, None, None, None]"
OCCOC1CCNCC1,"[97.693111156005, 85.2006619840133, 88.0702606410092, 87.2519889050063, None, None, None, None, None, None, 107.479114011017, 94.338448042021, None, 94.1244674730262, None, 95.0588283740213, None, None, None, None, 94.6747928660278, None, None, None, None]"
C#C[C@H](C)CCC,"[None, None, None, None, 89.5781647679831, 89.2593901960032, 131.409797235022, None, 101.800785070014, None, None, 98.6004891699969, None, 97.1591009969978, None, 100.11717842302, None, None]"
C=CC[C@@H]1CCN(C)C1=O,"[None, 100.354376824992, None, None, None, None, 96.5290819610189, None, None, None, 110.431543856018, None, 105.917244110001, 85.4334678229962, None, None, 96.9940661300221, None, 91.5466605010069, None, 92.1032609840284, None, None]"
CC=C=C[C@H](C)O,"[None, None, None, None, None, None, 97.0304616520372, None, None, None, None, None, 101.589942046011, None, None, 104.618300480034]"
C#Cc1ccc(CC)cc1,"[None, 139.022108913958, None, None, None, 101.321368194012, 77.7747204780354, None, None, None, 128.454857354028, 112.165978732026, 110.750318428033, 85.8727241230287, None, 100.238287660035, None, None, None, None]"
COC(=O)c1c[nH]cc1C,"[93.0200516330323, 99.7149451540011, None, None, None, None, None, None, 110.665604712997, None, None, None, None, 118.757960777041, 95.850117223021, 118.628066414048, 90.6832081170467, None, None]"
C1=CC2CCC(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, 106.586168704024, None, 97.5036034380197, None, None, None, None, None, None, None, None, None, None, None]"
O=CN1CCCC1=O,"[None, 104.236147498929, None, None, None, None, None, None, 96.303806230017, None, None, 104.727487046008, None, 101.230379389027, None]"
COC(=O)n1cncn1,"[95.7101827160533, 103.840189320001, None, 102.782209146033, None, None, None, None, None, None, None, None, 118.087153656022, 116.846568363015]"
CCOC(=O)n1cncn1,"[None, 97.1697686500422, 104.150806275038, None, 102.575131176021, None, None, None, None, None, 101.837180592065, None, None, 96.8798594920607, None, 118.07209344006, 116.792602589045]"
CN/C(=C\C(C)=O)N(C)C,"[None, 102.109519498019, None, 107.65544404, 85.6700387160054, None, 99.3930330370291, 75.6022843200271, None, 89.2807255020564, None, None, 98.2892447060337, 112.866278776006, 94.6766753929161, None, None, 91.8710826540082, None, None, None, None, None]"
COC(=O)[C@H](O)CC(C)C,"[None, 103.121691514996, None, None, None, None, 87.7219931459968, 87.870712778978, None, 98.7222259160106, None, None, None, 108.501326172004, 98.6996355919963, None, 94.6823229740088, None, None, None, None, None, None]"
C=C[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 109.023413660006, None, 105.726481374019, 113.067081655998, 112.263870135993, None, 98.1932358289907, None, 98.5182854909905, None, 104.382357095988, None]"
CC(C)N1CC(N)C1,"[83.1769454590219, None, 80.8457495240221, None, None, 90.5947293480205, None, None, None, None, None, 90.1266076340252, None, None, None, None, None, 93.4850358020354, 98.499460221038, None, None, None]"
C=C(C=O)CO,"[None, 96.9796334230228, None, None, 83.8584202330135, 109.912593913008, None, None, 75.5671438160088, None, 107.403812931029]"
C=C=CCCCO,"[None, None, None, 76.4563240690467, 86.0772920570116, 94.6678902670096, None, None, None, 84.4081181170168, None, 97.1183129120294, None, 92.8449766220106, None, 103.439838578013]"
C1CNCC2(C1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 98.2584967650043, None, 92.1139286370015, None, 95.3895256170068, 91.9658365130187, None, 99.0397454700293, None, None, None, None, None]"
C1=CC2=NN=CC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 110.011740335043, 112.034201842038, 112.441455183044, 58.298723645019, None]"
c1cnn2ncnc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.298004968021, 109.902553769033, 116.069084712016, 114.079253673011]"
C1=COC=COC=CO1,"[None, None, None, None, None, None, None, None, None, 107.408205494018, None, None, None, None, None]"
CCCOCCC(N)=O,"[90.2188514570064, 86.3521409989954, 86.8666983789447, 88.4555511669639, None, 89.6227179070133, 103.658839218996, None, 99.1702673420208, None, None, 97.8223780100353, None, 94.334055479032, None, 95.0977339319944, None, 95.3675628020623, None, 115.218182508025, None]"
C=C[C@H](O)COC(C)=O,"[None, None, None, None, 95.277201506005, 99.7839711440052, 96.349614387044, None, 109.549893711032, None, 106.323869942044, None, 107.521784623016, 98.4887925680293, None, 97.3649239490132, None, None]"
CC1CCC(OC=O)CC1,"[88.869707107024, None, None, None, 97.0310891609643, None, None, None, None, None, 100.505606494002, None, None, 95.6850823560097, None, None, None, None, 98.8878882920204, 97.6717758500232, None, None, None, None]"
CCO[C@H](CC)OO,"[87.40196355602, 84.3083441859833, None, None, 90.8124749710414, None, 42.1466419849928, 101.118682787024, None, None, 92.7652829790335, None, None, 97.4534027180395, None, 100.409597617031, None, None, None]"
CCCC[C@H](OC)OO,"[89.4244250629789, 87.9667216559853, 89.4972161069735, None, None, 83.1098019960131, None, 42.2301006819961, 99.5398701430151, None, None, 97.1961240280113, None, 97.5682368649992, None, 97.8462233520108, None, None, 95.5294601240102, None, None, None]"
CN(CC(N)=O)CC(N)=O,"[78.2641774979767, None, 80.1096814670257, 102.732635935016, None, None, None, None, None, 93.6745435200207, None, None, 87.4157687540209, None, 112.461535470993, None, None, None, None, None]"
CC(C)(C#N)NNC(N)=O,"[76.6238689720161, None, None, None, None, None, 81.1118133399568, 104.516016513007, None, None, None, None, None, None, None, 81.0151769539867, 89.7789676480112, 112.245044866005, None]"
CC/C(=N\C)NC,"[None, 88.5515600440068, None, 79.9923372840009, 93.1505735050238, 82.4302097489811, 99.9088454350466, None, None, None, None, 85.4811585070185, None, None, 96.2077973530454, 92.0436476290363, None, None]"
C/N=C(\C)N(C)C(=O)NC,"[77.6887517449671, None, 86.3446108910144, 90.9486444240186, 87.1346447220172, None, None, 100.418382743009, 95.6468043069993, 86.3703387600208, None, None, 94.3246428440201, None, None, 93.8452259680178, None, None, 105.951757105021, 92.0122721790085, None, None]"
CCN1CCN(CC)C1=O,"[83.2133409810014, 90.355648418982, None, None, None, None, None, None, None, None, 100.119060950015, None, None, 91.4569267139838, None, 90.2182239480436, None, None, None, None, None, None, None, None]"
C=CC(C)(C)OC,"[None, 94.3365655150257, 72.3637103710354, None, 70.8350984470067, 84.8285491470254, 108.521406460025, None, 107.001579662045, None, None, None, None, None, None, 94.3233878260233, None, None]"
CC1=CC[C@@H]2CC(=O)[C@H]12,"[106.702257868981, None, None, None, None, None, None, None, None, None, 88.3808775960454, None, None, 112.401294607038, 84.3849002840397, None, None, 92.7608904160446, None, None]"
CC1=C[C@@H]2C(=O)C[C@@H]2C1,"[105.727108883017, None, None, None, None, None, None, None, None, None, 87.6008839090172, None, None, 113.057669020986, None, 92.8361914959971, None, None, 85.860173942989, None]"
C[C@]12C=CC[C@@H]1CC2=O,"[None, None, None, None, None, None, None, None, None, None, 98.367683331014, None, None, 112.462790489026, 111.490779048019, 88.9230453719963, None, None, 97.1804363030152, None]"
NCCN1CC=NC1,"[86.1099225250362, 72.8148893420377, 75.5665163070104, None, None, None, None, None, 97.5556866850309, None, 88.3702099430367, None, 89.2788429750255, None, 74.0523370900167, None, 106.643272023023, 75.9474142700475, None]"
NNCCCO,"[67.3511684789924, 69.4100255080021, 84.6039009250219, 88.9029650840114, 98.4216491050204, 81.2712006260181, None, 80.34813488703, 92.4057203220139, None, 100.944862794035, None, 91.8654350730225, None, 103.519532221026]"
CC(C)NCCCCCO,"[81.7612851550292, None, 81.6194681209948, 83.0872116719631, 80.2872665140054, 86.9056039369891, 88.1060286540259, 85.9015895370271, 95.2050379710089, None, None, None, 89.8203832420136, None, None, None, 89.8850166690288, 87.7376808710285, None, 91.4945772540314, None, 90.5871992400038, None, 92.1202037270213, None, 87.3046996610159, None, 102.022923256024]"
NC(=O)N1CCCC1=O,"[107.783455876033, None, 105.910969019945, None, None, None, None, None, None, 115.378824812047, None, 104.501583806044, None, None, None, 92.8092086090296, None]"
CC1=C(C)[C@H](O)C[C@@H]1C,"[104.778942784021, None, 105.801782454007, None, None, None, None, None, None, 86.7920248080262, None, None, 87.2105733110039, None, None, None, 102.851862645, 95.4704742780164, None, None, 99.34408733501, None, None]"
CC1=CCC[C@]1(C)O,"[107.007227243031, None, None, None, None, None, None, None, 86.8610507980303, None, None, 111.854106759029, 84.4181582610271, None, 95.8526272590147, None, 101.057186905037, None, None, 103.883487441035]"
Nc1ccc(CO)c(O)c1,"[104.830398521998, None, None, None, 102.695612904002, 85.4209176429923, None, 115.294738605974, None, None, 93.1662612299842, None, 112.75960224599, 110.524415187997, None, None, 102.887630658017, 88.1744271349959, 114.111884141]"
C/C(=C\C(C)C)CO,"[99.3936605459919, None, 97.1220779660199, 72.6040463179993, None, 94.4896777109958, 82.1704210229949, 87.6655173360324, None, None, 106.328890014032, 83.7228782890347, None, None, None, None, None, None, None, None, 102.971716864018]"
CC(C)=CCC(C)(C)C,"[98.1154247130088, None, None, 99.9784989340134, 70.4529454660085, 87.006005377021, None, None, 87.2839918639969, None, None, None, None, None, 105.666240509993, None, None, 100.634245838999, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](N)CC(=O)O,"[87.1001317269974, None, None, None, None, None, 93.9719827859831, None, 111.227225268006, 99.5197898550301, None, None, 94.8028047020257, None, None, 99.0629633030064, None, None, None, 99.0591982490159, None, 91.3144821710224, None, 112.302148185003]"
NC(=O)[C@@H]1CCC[C@@H]1O,"[103.262881039997, None, None, None, None, None, None, None, None, 115.47044112603, None, None, 96.2460754020201, None, 95.3581501670147, None, 97.0888199889969, None, None, 105.143525512992]"
Oc1ccc2c(c1)CCO2,"[111.765627990002, None, None, None, None, None, None, None, None, None, None, 81.562364802032, 111.829633908019, 113.358245832012, 112.169116277018, 84.5599752950258, None, None, None]"
COC[C@@H]1COC(=O)O1,"[87.0198105749861, 86.8390879829787, None, None, None, None, None, None, None, 96.3295340989877, None, None, 95.1429145799874, None, None, 96.4406031919927, None]"
NCC[C@@H]1CC=CCC1,"[85.8884118480247, 81.2492378110022, None, None, None, None, None, None, None, 97.9610574990062, None, 90.0324812840132, None, 97.6096524590017, None, None, 84.4470236750256, None, 107.145906732002, 107.491664191021, 83.7511161939991, None, 97.7182115160129, None]"
CC1=NC(=O)CC(=O)N1,"[None, None, None, None, None, None, None, None, None, 94.2945224120248, None, None, None, None, 114.551140441032]"
NCC[C@@H]1CCCCO1,"[86.3998316830176, 82.919039260031, None, None, None, None, None, None, None, 98.6105293140429, None, 90.4020840850431, None, 98.7630140010146, None, None, 98.8031745770202, None, 97.2864853240329, None, 98.735403605013, None, 94.6245921460119, None]"
N/N=N/c1ccccc1,"[53.4719244170421, None, None, None, None, None, None, None, None, 91.4242962460305, None, 112.831138272023, 111.122431265021, 111.467561215006, None, None]"
C#C[C@](C)(CC)NC(N)=O,"[None, None, None, None, 91.9670915309799, None, 94.5743914260316, 99.0077425110388, None, 131.549104233027, 102.366798188047, None, None, 98.180058140024, None, 99.9584186460285, None, None, 104.898797003004, 107.650423968012, None]"
C=CCNCCN,"[None, 92.9955787820227, 68.428601431983, 84.8592970879834, 74.6478431310113, 87.2532439230032, 109.578131615996, None, 107.342317049006, 77.5143042430151, None, 93.0269542320149, None, None, 89.8668189080034, None, 100.052544996005, None]"
C1=NNCc2cnccc21,"[None, None, None, None, None, None, None, None, None, None, None, 107.67552432802, 91.012022833037, 74.8580586460156, None, None, 106.328890014032, None]"
C=C1CCCCC1(C)C,"[None, None, None, None, None, None, 74.0159415680016, None, None, 109.527303387018, None, 85.6882364769951, None, 97.6096524590017, None, 96.6646239049978, None, 97.8437133160171, None, None, None, None, None, None, None]"
CC(C)Cc1ncn[nH]1,"[87.6209641970022, None, 77.9748958489937, 110.66246716797, None, None, None, None, None, None, None, None, 94.6446724339969, None, None, None, None, None, 116.39664441001, 106.096084175013]"
C=C=Cc1ccc(CO)o1,"[None, None, None, None, None, None, 106.908708329995, 77.6109406289852, None, None, 81.4525507269882, None, 85.0632375130036, 118.605476089998, 118.282308954993, 78.286767821991, None, 103.636876404015]"
C=C=Cc1ccc(C=O)o1,"[None, None, None, None, None, None, 106.821484579036, None, None, None, 81.6558636430456, None, None, 118.855852181043, 119.145133830026, 90.3895339050391]"
CC(C)(C)Cc1ncn[nH]1,"[86.4575625109789, None, None, 77.115208519024, 111.341431906003, None, None, None, None, None, 99.9207681060165, None, None, None, None, None, None, None, None, None, None, 116.384094230006, 106.671509928023]"
CC(=O)[C@]1(C)OCC1(C)C,"[86.123727723037, None, None, None, None, None, None, 88.9104951919924, None, None, 93.9318222100132, None, None, 99.7124351180074, None, None, 95.2238632410327, None, None, None, None, None, None, None]"
C=C(C)CO[C@H](C)C(C)=O,"[None, 100.566474866991, 94.3553907850139, 72.3837906590203, None, None, None, 83.5848263089909, None, 110.41648364002, None, 89.0240743210266, None, None, 81.5058889920319, None, None, 100.672523888009, None, None, 93.8013003380217, None, None]"
C=C(C)C[C@](C)(O)C(C)=O,"[None, 98.6707701779978, 97.8493608970029, None, None, None, None, 86.072899493987, None, 109.949616944022, None, 88.1010085820386, None, None, 88.0194324120306, None, 100.94298026704, None, None, 104.80780819802, 94.4049639960314, None, None]"
C[C@H](O)c1cnn(C)c1,"[None, None, None, None, None, None, 98.8414526259593, None, None, 101.670263198023, None, None, None, 105.184313597996, 115.331761637023, 93.3538864210098, None, None, 118.078996039007]"
C=Cc1cnn(C)c1,"[None, None, None, None, None, 90.5790416230244, None, None, 109.563071400034, None, 103.486901753037, 115.495541486038, 93.1593586310373, None, None, 117.755828904038]"
Cc1cc(C(=O)NN)n[nH]1,"[112.010984008989, None, None, 109.982247412011, None, None, None, None, None, None, 90.1830834440253, None, None, 120.649900412008, 84.1627620980299, 82.376243975046, None, 106.509612606039]"
NCCCCc1cnc[nH]1,"[88.0219424480242, 83.0966243070107, 90.8256526600081, 78.6293877359821, 113.38522871898, None, None, None, None, None, 96.7531026740241, None, 90.0933496570022, None, 95.604133695, None, 94.7500939460161, None, 82.5651241839972, None, 115.212534927003, 114.755708375015, 97.0354817240245]"
CCCN(O)CC,"[89.7595148690246, 83.976391925001, 68.1920305390096, 63.0985399859926, 68.1010417339896, 85.8934319200121, 100.119688459014, None, None, 97.5876896439501, None, 95.3983107430203, None, 71.1375577849922, 94.7563690360002, None, 100.863914132954, None, None]"
O=NN1CCCCO1,"[None, 35.5239119989132, None, None, None, None, None, None, 89.3723418160034, None, 99.4890419140008, None, 98.8728280760227, None, 98.2622618189948, None]"
CC(C)(C)[C@@H]1CCC[C@H]1O,"[85.1027705800108, None, None, None, None, None, None, None, None, None, 99.4319385950022, None, None, None, None, None, None, None, None, None, 95.1460521250151, None, 95.7691685620114, None, 95.8727075469996, None, None, 101.601864717017]"
C1=NNCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 89.9345898800107, 72.1603974550136, None, 112.487263340035, 106.227861065037, 106.26300156902]"
CC(C)(C)[C@@H]1CCCC1=O,"[85.4077399539899, None, None, None, None, None, None, None, None, None, 100.639265911022, None, None, None, None, None, None, None, None, None, 96.1262211830373, None, 97.1515708890168, None, 89.8950568130391, None]"
CC1=CCOOC1,"[103.432935979031, None, None, None, None, None, None, 88.1179513250315, None, None, 110.622934101034, 82.5908520530392, None, 84.2317880880339, None]"
C/C(=C/CO)CO,"[None, None, 96.9978311840126, 81.1180884300123, 93.8910341250091, 83.1430599730005, 87.3781182140089, None, None, 107.820478907011, 80.2765988610323, None, 103.663859291019, 77.5299919680112, None, 104.34156901102]"
CC/C=C1\CCCC1=O,"[70.7654449480399, 100.578397537997, None, None, None, None, None, None, None, None, None, None, 77.6918892900305, None, 105.676908163037, 81.9024746800294, None, 96.2084248620438, None, 89.6898613700222, None]"
CC[C@H](C)C(=O)CC(C)=O,"[90.2521094339937, None, None, None, None, 77.0399074390358, 77.4816737749905, 86.2856250450206, None, 99.2079178820328, None, None, 96.1632442140152, None, None, 100.01050189304, None, None, 90.8200050790224, None, 94.5455260120332, None, None]"
CC1(N)CCCC1,"[81.491456284997, 84.744462940988, None, None, None, None, None, 101.394159238006, None, None, 99.5938359170215, None, None, None, None, None, None, None, None, None]"
CC1(N)CCC1,"[83.6871102760002, 88.0959885100156, None, None, None, None, 100.469210972023, None, None, 98.2591242740027, None, None, None, 97.9039541800077, None, None, None]"
CCCC[C@H](O)CC(C)C,"[89.1414185040157, 86.2561321219524, 88.4988492879616, None, None, None, 86.4293246059788, 86.2649172480016, None, 100.127218566995, None, None, 97.0135189090086, None, 95.8745900739949, None, 97.7282516599876, None, None, 103.464311428987, 97.8035527400115, None, 93.7573747079899, None, None, None, None, None, None]"
C=CC[C@H](O)CCCC,"[None, 101.684695905022, None, None, None, 89.2361723629905, 88.0489253349918, 89.2154645660428, 109.76261926203, None, 105.89151624103, 86.1927537130411, None, None, 105.632355024042, 98.8577678600251, None, 97.6774234310089, None, 97.105135223027, None, 100.109020806041, None, None]"
OC[C@H](O)c1cccnc1,"[98.3381904079814, None, None, None, None, None, None, None, None, None, 103.541495036007, 93.5904573140189, None, None, 107.127081462014, 110.622306592, 112.007218954999, 106.412348710999, 104.906954620019]"
CN(C)C1CCC(=O)CC1,"[78.352656267003, None, 78.2961804570029, None, None, None, None, None, None, None, 91.8936729779869, None, None, None, None, None, 91.7286381110112, None, None, None, None, None, None, None, None]"
CCOC(=O)C1=CNNN1,"[89.8467386199828, 72.7113503569781, 99.6553317989733, None, 98.6701426689637, None, None, None, None, None, 101.47761793501, None, None, 95.7948964310178, None, 99.320869502033, 58.3959875400231, 61.5661630080092, 65.3425121699986]"
CC(C)=Cn1[nH]nnc1=O,"[97.328528426998, None, None, 78.5164361160532, None, None, None, None, None, None, 84.6415514650338, None, None, None, None, None, 105.397666658029, 72.2325609900098]"
CCOC(=O)/C=C(/C)C#N,"[None, 95.8808651640147, None, None, 103.208915266026, None, 98.266026873021, None, None, 101.583039447029, None, None, None, None, None, 87.5149151760559, None, None]"
CCC[C@H](N)[C@H](C#N)CC,"[88.0740256949997, 87.7960392079882, None, None, None, None, None, None, 90.3989465399797, 100.196244556999, None, None, 95.8783551280211, None, 96.9940661300221, None, None, 98.4053338709903, None, None, 97.305310594021, None, 99.7739309999949, None, None]"
CCCC(=O)[C@H](C#N)CC,"[89.6647610099785, 82.4063644070056, 86.6370300849895, None, None, None, None, None, 91.4657118399973, 100.394537401033, None, None, 97.5732569370222, None, 89.2186021110349, None, None, 98.7799567440075, None, 100.54513956101, None, None]"
CCC[C@H](N)[C@H](CC)CO,"[87.8713402880121, 86.9219191709836, None, None, None, None, 87.8788703959931, None, 97.0072438189888, 100.025562109037, None, None, 95.6160563660056, None, 96.4016976340195, None, None, 99.2430583860154, None, None, 95.8676874750123, None, 98.9418540660268, None, None, 90.7635292690223, None, 104.596965174017]"
C=C(C)OCCO,"[None, 103.200130139977, 101.11805527799, None, 86.8704634329708, 97.2419321850027, 117.287079681009, None, 91.3816256339956, None, None, 99.5969734620136, None, None, None, 104.863656498986]"
CCN1C(=O)N=NC1=O,"[87.8525150179883, None, None, None, None, None, None, None, None, None, None, None, 92.5299671039855, None]"
COC(=O)n1cccc1C,"[None, 100.922899979019, None, None, None, None, None, None, 111.706014634975, None, None, None, None, 118.323097040033, 117.412581481013, 117.573223785036, 87.0154180120329, None, None]"
COC(=O)c1[nH]ccc1C,"[93.8144780270241, 100.373202095016, None, 118.870284887971, None, None, None, None, 109.942714344968, None, None, None, None, 100.084547954995, 117.790969408021, 117.920236262015, 89.7613973960199, None, None]"
COC(=O)c1ccn(C)c1,"[93.1844589910096, 100.152946436001, None, 116.084772437013, None, None, None, 84.8787498670057, None, None, 97.6404004000311, None, None, 118.530802519008, None, 93.3388262050122, None, None, 118.884090086008]"
COC(=O)n1ccc(C)c1,"[None, 102.003470477002, None, 91.6250991260229, None, None, None, 109.206018778973, None, None, 98.7956444690036, None, None, 118.553392843022, None, 89.7369245450103, None, None, 118.866519834016]"
CC(=O)c1cc(C)c[nH]1,"[88.0834383300116, None, 110.073236216995, None, None, 108.983253084036, None, None, None, 95.0349830320102, None, None, None, 90.5395085560172, None, None, 117.790969408021, 97.7094263900351]"
COC(=O)c1c[nH]c(C)c1,"[93.3614165289908, 100.036857271009, None, 115.991901105033, None, None, None, 111.089173288034, None, None, None, None, None, 118.902287846997, None, 87.8945581210248, None, None, 118.608613635025]"
NC(=O)[C@@H]1CC=CCO1,"[105.36252615401, None, None, None, None, None, None, None, None, 116.761854648015, None, None, 85.6267405950077, None, 110.40644349601, 110.113396793, 79.6302645910233, None]"
C1=c2cnc3c(c21)COC=3,"[None, None, None, None, None, None, None, None, None, None, None, None, 86.4029692280097, 103.909215310006, 57.1372044860266, None, 114.708645200027]"
COC(=O)C1=CCC1,"[93.7046639519803, None, None, 106.721083139005, None, None, None, None, None, None, None, 111.746175211016, 87.173550280026, None, 92.0235673410156, None]"
COC(=O)CC[C@H](C)C=O,"[96.1011208230293, 101.514640966023, None, 94.6465549609921, 86.6282449590117, None, None, None, None, 98.2070410270272, None, None, 92.2582557070295, None, 98.433571776026, None, None, 101.441849922028, None, None, 88.4630812750162]"
C[C@H](O)[C@](C)(O)C(N)=O,"[None, None, None, None, None, None, 106.086044031003, None, 101.877968676997, None, None, None, 105.702008523009, 100.413362671021, None, None, 104.813455779005, 116.041474316015, None]"
CN(C)[C@@H]1C=C[C@H](C=O)O1,"[83.089094198994, None, None, None, None, None, None, None, None, None, 91.8058217180303, None, None, None, None, None, None, 116.711653928035, 118.264111194003, None, 87.7100704750269]"
N#CC1CCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 83.6205943220433, None, None, None, None, None, None, 92.8619193650392, None, None, None, None, None, None, None]"
CN1COCN1C,"[62.8694992010359, None, None, None, None, None, None, 93.41600981196, None, None, 95.482396949022, None, None, None, None, None, None]"
Nc1cncnc1NO,"[105.336170776005, None, None, None, None, None, 84.0491829689599, 47.7992430569893, None, 90.8909135960217, None, 105.862023317998, 108.351979030025, 71.0428039260174, 66.5718023009983]"
C=C1C[C@H](C)CC(C)(C)C1,"[None, None, None, None, None, None, 86.8522656719811, None, None, None, 110.294119385044, None, 86.136277903041, None, None, 100.534471908037, None, None, 97.9572924450157, None, None, None, None, None, None, None, 86.8014374430381, None]"
CCC[C@H](O)CCCO,"[87.1766878250181, 88.0627305329926, None, None, None, 90.3543934010209, 86.245464469015, 96.6759190670049, 99.242430877017, None, None, 94.8140998640328, None, 97.3988094350346, None, None, 102.933438815008, 95.7616384540304, None, 95.7917588860257, None, 91.6828299540198, None, 103.323121904023]"
CC[C@](C)(O)CCCO,"[89.3654392170208, None, None, None, None, 90.9216615370154, 87.3812557590367, None, 99.0497856140397, None, None, 96.9557880810474, None, None, None, None, 104.639635786052, 96.975868369068, None, 96.4060901970441, None, 93.0238166870585, None, 104.463305757069]"
CC1=C(N)CC[C@H](C)C1=O,"[105.577134232039, None, 107.924645401033, None, None, None, None, None, None, None, 88.9563033490194, None, None, 90.1215875620379, None, 86.3075878600365, None, 97.8876389460132, None, None, 100.460425846009, None, None]"
CCCCNC1CCCC1,"[89.085570203014, 87.5011099779837, 80.2979341669784, 82.0888448529869, 79.6296370819892, None, None, None, None, None, 100.119060950015, None, None, 96.9639456979911, None, 97.3919068360164, None, 90.1830834439897, None, 92.0486677009879, 88.170034572007, None, None, None, None, None, None, None, None]"
CCCC1CCC(=O)CC1,"[88.3896627219876, 87.0267131740044, 86.8359504379866, None, None, None, None, None, None, None, 99.4859043690087, None, None, 96.2416828390312, None, 97.2362846040169, None, 95.6210764380286, None, None, None, None, None, None, None, None]"
CC1([C@@H]2CO2)CC1,"[96.8880171090045, None, None, None, None, None, None, None, 98.1442901270073, None, None, None, 103.585420666003, None, None, None, None, None]"
C[C@]1(C2CC2)CO1,"[None, None, None, None, None, None, None, None, 99.3522449520251, None, None, 105.091442266017, None, None, None, None, 103.174402271006, None]"
CCN[C@H](C)C#N,"[84.5342474260194, 86.3904190480057, None, None, None, None, 100.550787142031, None, None, 92.0436476290363, None, 97.678050940043, None, 102.082536611016, None, None]"
N#C[C@H](N)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 102.852490154034, None, 97.2657775270138, None, None, None, None, 97.7947676140337, None, None, None, None, None]"
CC[C@H](N)C#N,"[91.8597874920011, None, None, None, None, 100.542629525016, None, None, 98.75297385704, None, None, 101.864163479032, None]"
C[C@H](C#N)N(C)C=O,"[None, None, None, None, 96.9200200679593, 97.0668571740166, None, 101.887381312009, None, None, None, 93.6218327640111, None, None, 93.956295060987]"
C=CNC(=O)CC,"[None, 112.377449264991, 86.7876322450016, None, 88.1317565229967, 86.458190020013, 111.349589523018, None, None, None, 91.4926947270362, None, 100.281585781033, None, None]"
O=CNC1=CCCCC1,"[None, 83.9575666549772, None, None, None, None, None, None, None, 91.3502501840034, 93.8207531170082, 109.554913783019, 81.8070933120205, None, 98.2057860090304, None, 97.8587735320148, None, 85.9599478740225, None]"
CC(=O)NC(C)(C)C#N,"[88.6444313759507, None, 96.5617124290079, 83.5434107149884, 74.2939280550131, None, None, None, 97.4326949209847, None, None, 109.002078353988, None, None, None, None, None, None]"
C=CC(=O)NCCC(C)=O,"[None, 102.403193710027, None, None, None, 79.1521027330178, None, 87.2250060180388, None, 111.831516435014, None, 111.013244699011, 111.870421993023, None, None, 93.0231891780244, None, 97.5086235100071, None, None]"
CC(C)(ON)C(=O)O,"[77.6329034440011, None, 48.0860146700143, 57.6743521900259, 88.9525382950289, None, 112.570722037003, None, None, None, None, None, None, 83.4925824860454, None, None]"
Cc1nnn(N)c1C,"[110.734630703001, None, None, None, 74.6490981490081, None, 114.679152276959, None, 91.5466605010069, None, None, None, None, 89.0830601669847, None, None]"
Cc1cccc(CN)c1O,"[109.542991112014, None, None, None, None, 100.628598258013, 82.0022486110272, None, 118.582258256985, None, 89.6076576910157, None, None, 110.790479004039, 111.793238386004, 110.825619508021, 85.8928044110136, None, None, None, 89.5279640480029]"
CN(C)C(=O)NN,"[85.3004359150468, None, 92.1973873340405, None, 76.8899327880221, None, 91.1444272320594, None, None, None, None, None, 76.1689249470233, 86.6420501570481, None]"
CN[C@@H]1CCCO1,"[84.6421789739966, None, None, None, None, None, None, 93.6701509569961, None, None, 96.2385452940034, None, 97.125215511012, None, 96.6539562520247, None, 96.2366627670082, None]"
CCCNCC(=O)OCC,"[89.5354941559839, 81.0478074219757, 85.3813845759851, 80.5451727129963, 86.1852236049887, None, 100.58467262791, None, 90.2470893619707, 100.148553873012, None, None, 97.3762191110203, None, 90.8990712130011, None, 97.0756423000301, 78.9010991330451, None, 96.2222300599733, None, 101.507738367005, None, None]"
CC(=O)C1(N)CCCCC1,"[82.4270722040247, None, 75.791164529014, 77.4697511040206, None, None, None, None, None, None, 94.718718496024, None, None, 99.970341317034, None, None, None, None, None, 97.7583720920186, None, None, None, None, None]"
CC[C@](C)(N)C(C)=O,"[90.1090373819626, None, None, None, None, 82.7370616500268, None, 99.8159741029957, None, None, 96.9595531350022, None, 99.8724499130315, None, None, 99.422525960026, None, 94.5003453640046, None, None]"
O/N=C/CCCC/C=N/O,"[62.7063468610197, None, 99.9734788619904, 74.7457345349782, 89.0585873160108, None, None, None, None, 82.5331212250423, None, 83.3288026370309, None, 97.8110828480281, None, None, None, None, None, None, None]"
Cc1[nH]ncc1C(=O)O,"[114.723705416132, None, None, None, None, 118.907307919127, None, 111.731742504088, None, 90.1504529761077, None, None, 109.416861803118, 116.212156764119, 113.393386336137]"
CNCCc1nn[nH]n1,"[82.3091005120372, None, 73.6469662760057, 113.197603528025, None, None, None, None, None, 91.8051942090676, None, None, 92.769048033024, 90.7233686930167, None, 90.4616974400353, None, 111.227225268042]"
NCC#CC#CCN,"[72.3969683480227, 116.151288391023, None, 161.963210445, None, None, None, 100.457915810016, None, 76.2605412610417, None, None, None, None, None]"
CCCCN1N[C@@H]1CC,"[89.2010318590436, 87.7803514829921, 87.3586654350223, 72.8217919410203, None, None, None, 88.2447081430325, None, 100.175536760015, None, None, 97.0593270660357, None, 97.6046323870143, None, 95.3211271360368, None, 83.9638417450327, None, 96.2787058700447, None, 100.845088863037, None, None]"
C/C=C/OC=C(C)C,"[104.291368291004, None, 71.5335159639912, 75.2904123470298, None, 101.930679432971, None, 84.9772687800066, None, None, 109.349090831004, 107.287723766001, 108.016261715016, None, None, None, None, None, None]"
C=CCN/C=C1\C=CC=N1,"[None, 89.6007550920331, 55.9549775300152, 111.725467413997, None, None, None, None, None, None, 109.861765683994, None, 108.213299541018, 75.786771966025, None, 82.7822422980197, 105.325503122997, 114.767003537022, 115.623553322, 110.41648364002]"
OCCNCNCCO,"[97.3831217100029, 81.1965270549926, 83.2974271870031, 78.4197997300119, None, None, None, None, 105.298520235993, 92.6648815390016, None, 91.6583571030103, None, 91.8227644610232, 89.9948307440012, None, None, None, None, None, None, None]"
CC[C@H](O)CCC(N)=O,"[91.5755259150054, None, None, None, None, 88.9933263799616, 103.348222263995, None, 101.302542923988, None, None, 99.7758135270258, None, None, 106.566715925002, 97.594592243004, None, 92.4929440730077, None, 113.638114846019, None]"
CCCC/C=C/[C@H](O)CO,"[89.1382809590236, 87.9711142189742, 74.5022610429865, 99.8009138869981, None, None, None, None, 98.253476693017, 100.161104053016, None, None, 96.9802609320213, None, 97.5977297880318, None, 83.9261912050208, None, None, 108.619925373026, None, 105.252712079038, 93.7460795460184, None, 103.630601314031]"
C=CC(=O)n1ccnc1,"[None, 99.5994834980073, None, None, None, None, None, None, None, None, None, 108.511366316015, 117.565693676983, 115.791725734003, 112.970445269992]"
N#Cc1c[nH]c(C=O)c1,"[None, None, None, None, None, 105.374448824944, None, None, None, 115.421495424046, 98.7259909700368, None, 115.622298304039]"
Cn1cc(C#N)cc1C=O,"[88.9901888350408, None, None, None, None, None, None, None, None, None, 94.6013743130349, None, None, 119.134466177017, 119.402412520019, 90.8858935240344]"
CCC(=O)c1coc(C)c1,"[84.7896435890166, None, None, 105.45916253998, None, None, None, 113.015625918021, None, None, 100.375712131045, None, None, 89.6139327810355, None, 116.660825699021, 87.6460645570458, None, None, 118.057033223991]"
O=Cc1ccc(CO)cn1,"[None, 93.834558315009, None, None, None, 99.4357036490284, 81.9369876750136, None, None, None, 92.6109157650308, 113.919866387021, 110.537592877035, 79.6227344830423, None, 102.56132597802, 105.47798781004]"
NOCON,"[49.4050385880014, None, None, None, 79.411891459004, None, 93.7787100140074, None, None, None]"
OCCCCCN1CC1,"[95.1855851920223, 86.0070110490107, 88.1279914690062, 87.34548774602, 84.8781223580072, 79.5788088530106, None, None, None, 104.104370609012, 88.4580612030289, None, 92.7960309200272, None, 91.1601149570198, None, 91.3628003640074, None, 90.5683739700157, None, 104.692974051024, None, None, None]"
C/C=C/c1c[nH]c(C=O)c1,"[101.712306300988, None, 122.300876591013, None, None, None, 110.477979522043, None, None, None, 83.1449425000314, None, None, 106.425526400037, 104.744429789037, 117.916471208025, 96.2291326590272, None, 117.529298155039]"
CCOn1ccccc1=O,"[91.4142561020202, 65.7798859429645, 50.7748907349672, None, None, None, None, None, None, None, 101.658340527017, None, None, 96.4443682460188, None, 113.479355069027, 115.204377309988, 109.96844221401, 114.167104933039]"
COn1ccccc1=O,"[64.0385484680092, 50.1825222390003, None, None, None, None, None, None, None, 98.8427076440274, None, None, 113.536458388026, 115.226340125004, 110.009230299014, 114.207893018007]"
CC(C)N1OCCC1=O,"[83.7799816080332, None, 72.7922990180234, None, None, None, None, None, None, None, None, None, 92.0216848140204, None, None, None, 94.0008482000172, None, 94.6810679560477, None]"
CCN1OCCC1=O,"[83.1913781659855, 73.3325842669791, None, None, None, None, None, None, 101.391021693014, None, None, 92.1672669020095, None, 93.9914355650053, None, 94.6314947450302, None]"
CN1OCCC1=O,"[73.3570571180243, None, None, None, None, None, None, 92.3856400340289, None, None, None, None, None, None]"
CCCN1OCCC1=O,"[91.2598888880176, 82.2300343780228, 74.3447562840275, None, None, None, None, None, None, 99.4978270400142, None, None, 98.4567896090387, None, 92.0668654620133, None, 93.7768274870121, None, 94.6923631180905, None]"
COC1=NOCC1,"[59.6108449640948, None, None, None, None, None, None, 98.760503965128, None, None, None, None, 85.49747374112, None]"
O=C1CCON1C[C@@H]1CO1,"[None, None, None, None, None, 70.0243568190562, None, None, None, None, None, 94.4721074590402, None, 93.7793375230058, None, 89.7162167480626, None, None, 103.183187397019, None]"
CC[C@@H]1CC=CC(=O)C1,"[89.4332101889924, None, None, None, None, None, None, None, None, 99.4702166440126, None, None, 97.3166057559925, None, None, 82.2877652060197, None, 106.710415485996, 111.756842864025, 91.917518319998, None]"
CC1=CCC[C@H](C)C1=O,"[104.679168853023, None, None, None, None, None, None, None, None, 89.3880295409995, None, None, 107.051780382026, 80.7823711150038, None, 97.5312138340214, None, None, 100.526314291021, None, None]"
C=C(C)C1(O)CCC1,"[None, 100.013011929033, 93.9694727500251, 84.9415007669899, None, None, None, None, 109.638372480023, None, 89.348496474028, None, None, 101.304425451019, None, None, 99.6515667450184, None, None, None]"
C=C(C)C1(O)CC1,"[None, 99.3070643040322, 101.996567878019, 93.1643787029889, None, None, None, 109.965932178016, None, 88.3545222180049, None, None, 90.9235440640107, None, None, None, None]"
CC#C[C@H](O)C(C)=O,"[127.038569541001, None, None, None, None, 88.6638841550086, None, None, None, None, None, 106.843447394017, 94.8567704759964, None, None]"
C#CC[C@H](O)C(C)=O,"[None, 124.810912590989, None, None, None, 87.6554771919864, None, 131.872271368032, 88.4254307350043, None, None, 106.033333275029, 94.3215052990281, None, None]"
N#Cc1cncnc1,"[None, None, None, None, None, None, None, None, 107.1070011741, 108.080895142103, None]"
NCCc1ccc[nH]1,"[89.8115981159645, 71.2762372739987, 112.400667098004, None, None, None, None, None, 98.8081946490432, None, 92.0894557860276, None, 85.2251348350229, None, 117.282059609022, 117.306532460031, 117.535573245024, 94.6565951050024]"
C=C/C(C)=C/C=O,"[None, None, None, None, 97.3385685710084, None, 109.139502824998, None, 107.957903378021, 88.7611480500127, None, None, 110.851347376992, 79.1037845399971]"
c1nc2c(o1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 116.704751329017, 85.2263898530197, None, 97.8524984419949, None, 97.6535780889978, None, 88.6776893530094, None]"
CN/C(=C\C(C)=O)OC,"[83.3651981590103, 111.94070300106, None, None, None, None, 108.724091867048, 60.7541663620261, 94.5122680350458, None, None, 97.363668931052, 113.667607769051, 94.7977846300383, None, None, 101.662105581043, None, None]"
CC[C@H](N)[C@H](O)CC,"[88.8740996699772, None, None, None, None, None, 89.4432503329671, 99.6823146860122, None, None, 97.1396482180112, None, None, 99.6120336780112, None, None, 104.816593323997, 97.5839245899953, None, 100.259622966017, None, None]"
N=C1C=CC=N1,"[None, None, None, None, None, None, 95.6781797570271, 120.066317042019, 115.804275914007, 108.078385106002]"
C1=CC=C/N=N\CC=C1,"[None, None, None, None, None, None, None, None, None, 22.913491135041, 81.4400005470199, None, 87.4126312090288, 65.3594549130272, None, 104.945860178028, 92.163501848019]"
c1ccccnnccc1,"[None, None, None, None, None, None, None, None, None, None, 17.5489166940308, None, 16.3673172470177, 72.9843167720379, None, None, None, None]"
CC1=CC(=O)O[C@@H]1O,"[110.919745858033, None, None, None, None, None, None, None, 88.3156166600318, None, None, 117.734493598021, None, 104.921387327018]"
COC(=O)/C=C(/C)C=O,"[93.8621687110463, None, None, 102.422646489049, None, 99.6741570689971, None, None, None, None, None, 108.769272515041, None, None, None, None]"
CC[C@H](N)c1cnc[nH]1,"[90.8036898449566, None, None, None, None, None, None, None, None, 99.6082686240208, None, None, 97.6836985209931, None, None, 100.504351476006, None, 115.484873832993, 115.130958756995, 95.3531300949917]"
C#CCOCCOCC#C,"[None, None, 70.7710925290257, 84.5292273539964, 83.4561869639946, None, None, None, None, None, 81.7876405330696, None, 92.9127475939822, None, None, None, None, None, None]"
c1ccn(C[C@@H]2CO2)c1,"[None, None, None, 79.4903300839843, None, None, None, None, None, None, 117.455879602011, None, 117.582636420012, 91.2473387080136, None, None, 103.200130140012, None, None]"
O=C1[C@@H]2CC=CC[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 85.1466962100425, None, 103.865289680045, None, None, None, None, 98.4498870100205, None, None, None]"
C1CNC[C@]2(C1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 98.8809856930021, None, 91.3056970450089, None, 95.2376684390335, 91.60815638303, None, 97.9045816890061, None, 96.5730075910151, None, 89.8668189080034, None, 92.3492445120138, 88.7341651630095, None]"
C1=Cc2nccn2CO1,"[None, None, None, None, None, None, None, None, None, None, None, 116.884218903027, 115.61163065103, None, None, None]"
c1cnc2c(c1)N=NC2,"[None, None, None, None, None, None, None, None, None, None, 112.771524917031, 107.30843156302, 112.34168125201, 83.1788279860172, None]"
CC[C@H](N)C(C)=O,"[89.5925974749824, None, None, None, 84.625236230968, None, 100.173026724022, None, None, 97.766529708998, None, None, 100.087057990953, None, 94.8291600799948, None, None]"
C[C@H](O)Cc1ccco1,"[None, None, None, 112.29336305899, None, None, None, None, None, 101.542251362025, None, None, None, 105.134112878016, 86.3515134900326, None, 118.363257616003, 118.29611415303, 118.089036183017]"
NNc1cccc(N)c1,"[60.3958587230033, 85.2138396730157, None, None, None, None, None, None, None, 80.1818450020218, None, 76.2925442199965, 112.848081015016, 110.324867326002, 112.801645348991, None, None, 112.787840151025]"
C#Cc1ccccc1C#N,"[None, 138.894724586994, None, None, None, None, None, None, None, None, None, 112.974210324019, 111.636988645006, 112.077499963, 113.044491332019]"
OCCC1(O)CCCCC1,"[95.76352098099, 87.9573090210091, 86.0879597100203, 97.4025744889894, None, None, None, None, None, None, 103.57851806702, 93.1970091710136, None, 98.8841232380299, None, 104.308938543031, None, None, None, None, 97.9616850080046, None, None, None, None, None]"
C=C1CC(C(=O)OCC)C1,"[None, None, None, 93.7956527570003, None, 100.586555154976, 93.2798403589828, 90.1460604130118, None, None, 109.603859485003, None, None, None, 92.0135271970053, 96.0791580080135, None, 101.518406020014, None, None, None, None]"
CC(C)(C)[C@H](N)O,"[87.0781689119815, None, None, None, None, None, 99.2003877740161, None, None, None, None, None, None, None, None, None, 99.3302821370092, None, 103.643779002998]"
CC(=O)C(=O)C(C)(C)C,"[80.8388469250039, None, 71.2373317159899, None, None, 74.2092143399773, None, None, 93.4743681490267, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](N)O,"[86.9664723099781, None, 87.3461152549827, None, None, None, None, None, None, 93.7636497980097, None, None, None, 98.4272966860062, None, None, 100.40771509, None, 104.520409075996]"
CCCC[C@H](N)O,"[89.2374273810587, 86.9244292070486, 89.4463878780661, None, None, None, 99.7325154060638, None, None, 97.066857174088, None, 96.7876156690796, None, 98.2528491840899, None, None, 100.272173146057, None, 104.493426189064]"
CCCCCC[C@H](N)O,"[89.1972668050174, 87.0813064569736, 87.7295232539778, 87.0248306470091, 89.3284161859716, None, None, None, None, None, None, 97.0204215080269, None, 96.7669078720249, None, 97.1948690100145, None, 96.709177044028, None, 98.2120610990145, None, None, 100.25460289403, None, 104.421890163031]"
O=C1CC[C@H]2C[C@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 90.8112199530446, None, 95.1184417290135, None, None, 107.390007733028, None, None, 95.1416595620262, None, 90.799297282039, None]"
O=C(O)C1=COCCC1,"[None, 109.684180636978, 112.760229754988, None, None, None, None, None, None, 112.560054383994, 110.163597513016, 94.9621919880156, None, 98.6268445480017, None, 86.5491788249973, None]"
C=C1[C@@H]2CCCC[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 109.497810464021, None, None, 95.7641484900241, None, 95.4924370930323, None, None, None, None, None, None, 100.841323809047, None, None, None]"
CC[C@H](O)c1cccnc1,"[91.1927454250087, None, None, None, None, None, None, None, None, None, 99.8316618280275, None, None, 98.1618603789986, None, None, 104.350981645996, 111.627576009994, 111.979608558997, 106.228488574, 105.662475456002]"
CC[C@@H]1CC(=O)C=C(C)C1,"[89.4106198649781, None, None, None, None, None, None, 100.835048719027, None, None, 99.4262910140165, None, None, 97.2074191900185, None, None, 91.9620714590282, None, 111.97458848701, 86.3784963770002, None, None, 84.340974654008, None]"
CCC[C@@H]1C[C@H](C)OC1=O,"[88.4988492880329, 87.9497789129924, None, None, None, None, None, None, None, None, 99.5963459530152, None, None, 96.2165824790232, None, 97.0957225880151, None, None, 96.7399249850217, None, None, 101.763134530038, None, None]"
COc1cccc(N)c1O,"[60.5803463690012, 103.235898152993, None, None, None, None, 108.19823932502, None, 116.421744769982, None, 96.8804870010235, None, None, 111.874187047014, 111.343314433034, 112.518638790027, 88.9512832770321, None, 78.4041120050158]"
NN=C1N=NN=N1,"[85.4893161240336, None, None, None, None, None, None, 96.0546851570396, None]"
COc1cccc(O)c1N,"[57.9805765820018, 102.78346416403, None, None, None, None, 113.757341556003, None, 108.901676914064, None, 96.9413553740481, None, None, 111.478856377049, 110.720197996074, 114.062938439052, 76.9294658550293, 82.2237592880386, None]"
O=C1N=CC2=CN=N[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.937332686018, 117.484117507046, None, 107.018522405038]"
O/N=C/c1cncnc1,"[64.8687428749107, None, 116.313813222005, None, None, None, None, None, None, 96.4111102690314, None, 105.518775895008, 107.621558554014, None]"
NNC(=O)c1cncnc1,"[None, 82.5393963150265, None, 103.463056410991, None, None, None, None, None, None, 86.9093689910153, None, 77.8481390310284, 103.00936740403, 107.565082744014, None]"
NC(=O)c1cncnc1,"[101.866673515026, None, 100.886504457004, None, None, None, None, None, None, None, None, 102.822997231001, 107.569475307003, None]"
CNc1cccnc1NC,"[66.8830467649972, 102.680552688004, None, None, None, None, None, None, 69.6767168330064, None, 91.79578157402, None, None, 81.3659544850285, 110.465429342003, 112.62029524802, 107.113903772976, 84.1464468639997, 92.26202076102, None, None]"
N#CCCCOC=O,"[None, None, 83.2666792459737, 89.7093141490444, 95.1962528450311, 100.814968431042, None, 92.0787881330189, None, 99.729377861036, None, 96.6457986350096, None, 97.9416047200196]"
COC(=O)/N=C(\N)OC,"[90.799297282039, None, None, None, None, 121.390988541027, 107.219952794029, 85.1328910120061, 97.6090249500389, None, None, 114.813439203048, None, 98.8483552250488, None, None]"
CCc1nc(C)ccc1C,"[None, 96.5836752439525, None, None, 99.4965720220174, None, None, None, None, None, None, None, None, None, None, 90.8193775699883, None, None, None, None, None, None, None]"
NC1(C(=O)O)CCNCC1,"[78.590482178009, 85.6261130860449, None, 111.109253575983, None, None, None, None, None, None, 101.377844004012, None, None, None, None, None, None, 94.7595065809923, None, None, None, None]"
CCc1nc(C)c(CC)o1,"[77.7314223569664, 109.983502429972, None, None, 110.452251652965, None, 111.545999839986, None, None, None, 101.015143802036, None, None, 85.6712937340022, None, 89.9402374609964, None, None, 83.8395949630254, None, 100.996318532048, None, None]"
CCc1cnc(CC)o1,"[76.138804515028, 111.83088892598, None, None, None, 110.486764647985, 78.0872199600311, None, None, 101.098602499003, None, None, 84.5141671379987, None, 116.994032978, 85.9248073700042, None, 101.080404738014, None, None]"
C=C1CCC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.286589277027, None, 85.1517162819942, None, 97.7910025600075, None, 96.6156782030143, None, None, 95.5219300160292, None, 94.5103855080149, None, 94.6892255730271, None, None]"
O=C1CC[C@@H]2CCCC=C12,"[None, None, None, None, None, None, None, None, None, None, None, 90.3788662520304, None, 97.8029252310131, None, None, 98.5647211570159, None, 96.8773494560314, None, 78.7329267210417, None, 109.633979917034]"
O=C1C=C[C@@H]2CC[C@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.352357193016, 105.777937112032, None, 100.950510375021, None, 100.781710454019, None, None, 94.5769014620253, None, 88.1374041040181, None]"
O=CCC[C@@H]1C=CC=CC1,"[None, 83.7140931630212, 82.4879405770137, None, None, None, None, None, None, None, None, 88.2139602020388, None, 97.9930604580324, None, None, 108.142391024019, 109.440079636024, 110.048763366021, 109.996052610011, 75.7629266240139, None]"
COC1CC=CC1,"[84.4915768139844, 83.0081455380201, None, None, None, None, None, 94.465204860022, None, None, 92.1873471900302, None, None, None, None, None, None]"
CC(C)[C@](C)(N)C(N)=O,"[86.8729734690002, None, None, None, None, None, None, None, None, None, None, 94.0579515190157, None, None, None, 99.1621097250058, None, None, 98.5245605810103, None, 113.887235918996, None]"
CCC(C)=C=C[C@H](C)O,"[84.9415007670256, None, None, None, None, None, None, None, 99.830406809995, None, None, None, None, 89.3146109880065, None, None, None, None, 101.601864717017, None, None, 104.501583806008]"
c1occ2c1CC2,"[None, None, None, None, None, None, None, None, 116.975835217046, None, 93.532726486022, None, None, None]"
CN1CC(O)=CC1=O,"[95.5288326149761, None, None, 117.933413951018, None, None, None, None, 91.9495212790242, None, None, 80.2075728710282, None, 84.6591217170251, 118.608613635025]"
N#C/C=C/c1ncn[nH]1,"[None, None, None, 124.739376564992, None, None, None, None, None, 108.127330808021, 110.343065087027, 117.165342935031, 103.363282480028]"
N#C/C=C/c1ncc[nH]1,"[None, None, None, 125.245776328033, None, None, None, None, None, 108.110388065028, 108.710286669047, 115.910324935025, 119.575605004045, 91.6075288740316]"
NNc1cccnn1,"[64.9421614280107, 87.9654666379885, None, None, None, None, None, None, 79.3428654689999, None, 73.0056520780198, None, 110.664349695001, 108.811315618006]"
NCCC1=CN=CC1,"[86.8296753480381, 63.8866912900003, 107.319099215993, None, None, None, None, None, 97.5155261090253, None, 89.7024115500261, None, 80.7980588400355, None, 114.295116769037, 108.210161996026, 77.6121956470177, None]"
CN1CCO[C@H](CO)C1,"[81.6564911519727, None, None, None, None, None, 97.5079960010086, None, None, 92.2676683420057, None, None, 91.8541399110154, None, 95.9605588070275, None, None, 93.7147040960263, None, 107.967943522031, 92.0072521070211, None]"
C=CCOC[C@H](O)CNC,"[None, 96.605638059004, 72.8173993779957, 86.711703656015, None, None, None, 85.89029437502, 85.5621071679925, 110.425268766033, None, 107.298391419009, 80.487441885035, None, 95.7861113050043, None, None, 105.915989092004, 93.0162865790061, None, 95.7490882740264, 91.4556716960226, None, None]"
CO[C@@H]1CC(=O)C(C)(C)O1,"[88.2440806340341, None, None, None, None, None, 72.4622292840006, None, None, None, 96.2479579290153, None, None, None, 94.1966310080223, None, None, None, None, None, None, None]"
C=CC1=CC(=O)CCC1,"[None, 112.979230395935, None, None, None, None, None, None, None, 108.984508102033, None, 96.2805883970399, 112.026671734021, 91.1174443450205, None, 97.1208229480231, None, 85.5395168440139, None]"
CCC1(C)COC(=O)OC1,"[89.2468400159992, 86.0741545119838, 88.4599437299885, None, None, None, None, None, None, None, 99.5398701430151, None, None, 96.5874402980143, None, 100.279075745039, None, None, None, None, None, None]"
CC(C)[C@@H]1OCC1(C)C,"[87.6598697549753, None, None, None, None, None, 89.5348666470211, None, None, None, None, None, 94.2869923040082, None, None, None, None, 95.1140491660246, None, None, None, None, None, None, None]"
CC(=O)/C=C(/C)OC(C)=O,"[None, None, 99.2913765789648, None, None, 101.173903578992, None, None, None, 94.7526039820097, None, None, 109.542363603015, 86.8591682709993, None, None, 97.9190143960053, None, None]"
C#CCC(C)(O)CC#C,"[None, None, 75.8194024339783, 88.3457370919915, 100.134121166013, None, None, None, None, None, None, 101.505228331011, None, None, 106.818974543007, None, None, None]"
C#CCCCN(C)C,"[None, 124.445074844021, 77.2752233140124, 80.7591532820624, 78.9312195650404, 78.0332541860247, None, None, 88.1003810730402, None, 96.6018730050135, None, 90.9323291900242, None, 91.7098128410231, None, None, None, None, None]"
Cc1cc(CC(C)C)on1,"[109.416861802976, None, None, None, None, 88.5214396120115, None, None, None, None, 92.9108650670226, None, None, None, None, None, 95.2765739970423, None, None, None, None, None, None]"
C1=CC2=NC=NC2=CC1,"[None, None, None, None, None, None, None, None, None, None, 110.157949932031, 112.170371295015, 112.127700683016, 110.863270048033, 68.3470252620463, None]"
O=C1COCCN1CCO,"[None, None, None, None, None, None, 98.1568403070113, 82.148458207979, 97.4734830060244, None, 85.3600492700033, None, 97.1929864830192, None, 91.9514038060551, None, 92.723867385031, None, 90.9655871670472, None, 103.651936620049]"
N#CCCc1cccnc1,"[None, None, 71.5743040489952, 103.183814906018, None, None, None, None, None, None, 92.1409115240404, None, 89.2349173450293, None, 110.240153611037, 112.292735550027, 106.525927840034, 104.756352460043]"
NCCCc1cccnc1,"[86.493958032994, 81.1425612810218, 77.530619476974, 102.348600426986, None, None, None, None, None, None, 97.5657268290056, None, 88.8985725209868, None, 97.3636689310163, None, 87.0938566370132, None, 108.606747683988, 110.336162488009, 104.558687125007, 105.523168457997]"
C#Cc1nccnc1C,"[None, None, None, None, None, None, None, 102.413233854037, None, None, 107.235013010027, 106.923768546028, 90.6662653740182, None, None]"
C=Cc1nccnc1CC,"[None, 110.508727463037, None, None, None, None, None, 97.3222533370139, 79.7243909409997, None, 110.567085800032, None, 102.305302306024, 106.383483297036, 106.760616206012, 86.899328847005, None, 99.9088454350109, None, None]"
C=CO[C@H](C)C(C)C,"[None, 101.185826249997, None, None, None, 88.0941059830204, None, 114.144514609024, None, 106.468824521035, None, None, None, None, 95.8745900740306, None, None, None, None, None, None]"
CC[C@](C)(O)CO,"[89.0786676039958, None, None, None, None, 97.2657775269781, 98.6575924889241, None, None, 96.7844781240162, None, 99.7563607480392, None, None, 104.450128068031, 93.4536603520076, None, 103.222092955028]"
CCc1ccnc(CC)n1,"[80.8953227350396, 97.7251141149955, None, None, None, None, 99.7061600279876, 81.2461002660101, None, None, 100.371319567985, None, None, 87.2959145350381, None, 113.498180339015, 104.846713756028, None, None, 100.888386983999, None, None]"
CCC(C)(C)CC#N,"[89.7124516940008, 85.6763138059895, 87.89644064802, None, 81.1387962270313, None, None, 98.9926822950412, None, None, 97.6849535390256, None, None, None, None, None, None, None, 92.4998466720259, None]"
NCCNC1CCCC1,"[87.8757328510367, 74.8875515690125, 83.5816887639988, 79.7281559950259, None, None, None, None, None, 98.9594243180181, None, 90.6606177930324, None, 88.6224685610062, None, 92.6027581480158, 89.8410910390327, None, None, None, None, None, None, None, None]"
CCCNC[C@H](C)O,"[89.4696057110075, 81.4594533260065, 83.0570912400392, 86.9489020580225, None, None, None, 99.2719238000139, None, None, 97.2450697300304, None, 91.0961090390387, None, 93.0395044120189, 92.4948266000386, None, None, 101.047774270025, None, None, 105.026808839037]"
CCCCCNC[C@H](C)O,"[89.3811269419812, 86.6464427199657, 87.9874294530043, 81.5855826349734, 82.9648474169867, 86.2366793430015, None, None, None, 100.189969467015, None, None, 97.1158028760001, None, 96.2862359780257, None, 97.4753655330197, None, 91.4117460660265, None, 93.0526821010212, 92.5519299190014, None, None, 101.097974990005, None, None, 105.115287608028]"
CC(C)CNC[C@H](C)O,"[87.9604465660011, None, 80.0218302070335, 83.2886420610253, 85.5803049290179, None, None, None, None, None, None, 95.9436160640346, None, None, None, 91.2944018830374, None, 92.556322482026, 92.3643047280471, None, None, 101.002593622032, None, None, 104.903189566029]"
CC(C)NC[C@H](C)O,"[82.3053354579753, None, 82.0900998709837, 86.420539480001, None, None, None, None, None, None, 90.3882788870066, None, None, None, 93.5666119720078, 91.39794086799, None, None, 101.086052318999, None, None, 104.897541985007]"
CCC[C@H](CC)CC(=O)O,"[88.2158427289627, 86.7731995379667, None, None, 88.4655913109742, None, 93.9820229300291, None, 111.102350977, 100.096470626001, None, None, 96.1820694840033, None, 96.4895488940117, None, None, 96.2586255819884, None, 99.1219491490002, None, None, 90.7955322280128, None, 112.860003685986]"
CC[C@H](C)CCC=O,"[88.0200599209933, None, None, None, 81.1130683580249, None, None, 99.2185855350415, None, None, 95.8231343360178, None, None, 98.7460712580217, None, None, 96.6539562520247, None, 87.6347693950386, None, 88.3181266960255]"
Cn1cnc(CC#N)c1,"[84.7984287150301, None, None, None, None, None, None, None, None, 94.3522532400218, None, None, 115.915345007048, 82.4207971140405, None, None]"
Cn1cncc1CC#N,"[82.1045325779829, None, None, None, None, None, None, None, None, 94.595099223015, None, None, 115.639241047032, 115.448478311014, 79.5242155700057, None]"
CCC[C@H](C)[C@H](C)C(=O)O,"[88.7260075459588, 86.7763370829588, None, None, None, None, None, None, 110.34996768601, 99.3233795380266, None, None, 96.8930371809918, None, 96.4600559710149, None, None, 99.123204166997, None, None, None, 99.6070136060239, None, None, None]"
C1NCC2CNCC1N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4791305870102, None, None, None, None, None, None, 92.3567746199948]"
OC[C@H]1C[C@@H](O)[C@H](O)O1,"[101.124330367974, None, None, None, None, None, None, None, None, 103.426660889011, 98.3444654980013, None, None, 97.4239097950069, None, None, 105.803664981002, None, 106.675902491012]"
CC(=O)[C@@H]1[C@H](C)N1C,"[85.8758616679851, None, None, None, None, None, 80.9555635989946, None, 93.299293138005, None, None, None, None, 97.6247126749993, None, None, 95.2728089430161, None, None]"
CNC(=O)CCCCO,"[96.458800953018, 99.972851352992, None, 90.6210847259896, 86.6301274860069, 90.9178964829893, 88.3087140610136, 96.0151520898897, 92.0059970890243, None, None, 105.442847306021, 89.0253293390235, None, 97.1992615730034, None, 95.8231343360178, None, 89.6729186269936, None, 102.309067360015]"
COC(=O)CCCC#N,"[95.3299122620146, 102.478494790015, None, 95.3964282159894, 87.994959561021, 84.3108542220127, None, None, 98.5402483060063, None, None, 93.8822489989956, None, 99.4463713020371, None, None, None]"
C/C(=C/C(N)=O)C(N)=O,"[None, None, 96.458800953018, 76.1733175100479, None, 95.5614630830007, None, None, 87.6717924260165, None, None, None, None, None, 117.334770365031, None]"
OC(C1CCC1)C1CCC1,"[95.5715032270111, 86.2950376799969, None, None, None, None, None, None, None, None, None, 103.825756613002, 93.1926166080247, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](O)CCC#CC,"[None, 100.356886861021, None, None, None, 78.8703511919801, 124.50594321701, None, 125.700720353026, 110.435936419042, None, 87.855652563016, None, None, None, 105.370683771025, 99.6816871770137, None, 88.162504464026, None, None, None, None]"
O=C(O)/C=C/C(O)O,"[None, 107.593948158012, 106.779441476036, None, 99.7337704239893, 80.5589779109971, None, 116.640745411, 112.888241591022, 111.915602641016, 71.686628159997, None, None]"
C#C/C=C/C(=O)OC,"[None, 138.572812469986, None, 107.127708971012, None, None, 94.7745667970256, 132.521115673999, 101.857888389013, 114.515999937014, None, None, None]"
C=C1CCC[C@@H]1C,"[None, None, None, None, None, None, None, 109.355365921024, None, 83.727898361022, None, 96.0898256610222, None, 97.0662296650182, None, None, 99.9282982140332, None, None]"
C1=CC2C=CCC2C1,"[None, None, None, None, None, None, None, None, None, None, None, 80.7271503230362, None, None, None, None, 97.2576199100344, None, None]"
C[C@@H]1OC(C)(C)O[C@@H]1CO,"[None, None, None, 86.6156947790077, None, None, None, None, 97.2695425810043, None, 102.019785711067, None, None, None, None, None, None, None, None, None, None, 92.8092086090296, None, 104.711799321048]"
CC1=CC(C)(C)CC=C1,"[102.086929173969, None, None, 64.2349587850127, None, None, None, None, None, 86.920036644024, None, None, 109.500320500015, None, None, None, None, None, None, 76.5197024779937, None, 108.843318576997, 110.044370802996]"
N#C[C@@H]1CCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 98.4059613800244, None, 90.4485197510329, None, 92.5582050090213, None]"
COC(=O)c1ncoc1C,"[93.552806774007, 100.915369870967, None, 113.045746350016, None, None, None, None, 117.197345894021, None, 97.9729801700474, None, None, 118.001812431917, 87.4672244920336, None, None]"
COC(=O)[C@H](N)C(C)=O,"[None, 101.006986184985, None, None, None, None, 87.3134847869937, None, 99.2687862550218, None, None, None, 102.497320060003, None, 94.8053147380193, None, None]"
CCCC(=O)CN,"[89.3811269420169, 82.6360327009965, None, None, 77.984935993004, 82.2545072289967, None, None, None, 97.4640703710125, None, 90.0707593330236, None, 73.4963641159936, None, 100.236405133004, None]"
CC(C)(O)C#CC=O,"[67.472905225006, None, 79.3209026540197, 118.803768934032, None, 114.682917331021, None, None, None, None, None, None, None, None, 86.4494048940352]"
O=C(O)c1ccnnn1,"[None, None, 99.4062107259602, None, None, None, None, None, None, 113.231489013975, 113.844565306997, 107.642266350997]"
CN1C(=O)CC[C@@H]1O,"[98.4687122800086, None, None, None, None, None, None, None, 92.8085810999955, None, None, 93.958177588018, None, 96.5974804419889, None, None, 104.435695360996]"
C[C@@H]1CC=C(C#N)CC1,"[None, None, None, None, None, None, None, None, None, 100.656836163049, None, None, None, 80.8501420870467, None, 109.33089307005, 85.1008880530155, None, 97.7840999610249, None]"
Cn1[nH]c2c(c1=O)CCC2,"[70.4360027229799, None, None, None, None, None, None, None, None, None, None, 92.4408608259965, None, None, 71.4462922129974, 88.3174991869914, None, 95.6719046670073, None, 85.8206408760175, None]"
O=CNC1CCCC1,"[None, 99.4074657440284, None, None, None, None, None, None, 92.9196501930361, 110.107121703016, 89.5103937960116, None, None, None, None, None, None, None, None]"
CC(=O)Nc1ncco1,"[90.743448980966, None, 81.2937909499967, 120.519378539981, None, None, None, None, None, None, None, None, 96.202149772024, 117.37744097703, 120.603464746018]"
CC1=NC[C@H](O)CC1,"[93.3538864210455, None, None, None, None, None, None, None, 92.2883761390248, None, None, 85.5501844970226, None, None, 102.501085114029, 97.8757162750433, None, 87.3492528000461, None]"
CO[C@H](C)CC(C)(C)O,"[85.2420775779801, None, None, None, 86.1394154479974, 83.7404485409903, None, 98.3444654980013, 95.0833012249952, None, None, None, 100.187459431021, None, None, 99.1834450310232, None, None, None, None, None, None, None, 108.126703299023]"
CCCNC(=O)CC(C)=O,"[90.6982683330444, 81.9369876750136, 100.956785465005, 101.974605063003, None, 83.3532754880405, 81.4123901510183, 86.6401676300172, None, 100.075762829053, None, None, 97.5826695719985, None, 91.7920165200652, None, 110.438446455, 90.0318537750148, None, 94.648437488023, None, None]"
Cc1noc2nccnc12,"[111.200242381003, None, None, None, None, None, None, None, None, None, None, 91.8008016460073, None, None, 107.918997820012, 108.732876993026]"
Cc1noc(N)c1N,"[109.079889470006, None, None, None, 115.824983710991, None, 110.459154251948, None, None, None, None, None, None, None, None]"
O=C1CCC(=O)N=N1,"[None, None, None, None, None, None, None, None, 89.9659653300385, None, None, None]"
CNCCN1CCOCC1,"[82.2225042700061, 81.5887201799655, 73.3790199330045, 79.9986123739851, None, None, None, None, None, None, 91.5303452670124, None, None, 92.731397493012, 86.1544756640307, None, 90.6210847259896, None, 92.0825531870094, None, 95.4780043860331, None, None, None, None, None]"
CC[C@H]1CC[C@@H](CC)O1,"[90.1310001970141, None, None, None, None, None, 90.1253526160284, None, None, 100.252720367034, None, None, 97.2576199100344, None, None, 96.3238865180376, None, 96.3590270220203, None, None, 97.265150018051, None, None, None, None]"
CNCCN1CCCCC1,"[83.0288533349678, 81.4983588839796, 72.5187050940007, None, None, None, None, None, None, None, 91.4255512639917, None, None, 93.5553168100363, 86.1770659880093, None, 90.0375013560005, None, 90.9605670949885, None, 98.542758342, None, 97.7615096370106, None, None, None, None, None]"
CC(C)C(O)O,"[89.0742750410426, None, 87.1691577170014, 101.520288547009, None, None, None, None, 96.8177361010036, None, None, None, 94.7155809510319, None, None]"
C[C@H](CC#N)ON,"[None, None, None, None, None, 58.9795709100121, 103.231505590004, None, None, None, 93.8960541969965, None, 83.392808555012, None]"
CC1[C@@H](C)CC(=O)C[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, 99.4720991710435, None, None, None, None, 99.7808335990488, None, None, 89.838581003039, None, 89.8592888000224, None, None, 99.8059339590211, None, None]"
C[C@H]1CC(=O)C[C@@H](C)N1C,"[None, None, None, None, None, None, None, None, 78.1593834950273, None, 99.7896187250266, None, None, None, 90.59096429403, None, 90.5846892040101, None, None, 99.7833436350068, None, None, 92.4119954120337, None, None]"
O=C(O)C1(O)CCC1,"[None, 111.264248298913, 90.9919425450163, 91.0465358279142, None, None, None, None, None, 101.729249043981, None, None, 100.897172110013, None, None, None]"
CC(C)COCCC(=O)O,"[89.8448560929875, None, None, 90.1561005569864, 85.4372328770224, 82.7703196270141, 95.5589530469714, None, 112.244417357006, None, None, None, 96.8353063529949, None, None, None, 94.5091304900181, None, 94.2091811880263, None, 93.4963309640069, None, 112.757719718994]"
CC(C)OCCC(=O)O,"[85.8727241229573, None, 89.3271611680105, 86.0164236840226, 82.1541057890005, 95.6794347750239, None, 112.135858299995, None, None, None, 93.2911355209899, None, None, None, 93.5496692290149, None, 93.426049956006, None, 112.669868459038]"
CC(=O)N(C)C(C)C,"[85.383267103016, None, 91.5993712570165, 89.5499268629831, 88.4298232980288, None, None, 97.7571170740574, None, None, None, None, None, 94.2248689130224, None, None, None, None, None, None]"
CCC#CCN,"[None, 123.27163301397, None, 116.237257123984, 75.2646844779877, None, None, None, 87.1779428429971, None, None, None, 100.003599293986, None]"
CC#CCN,"[125.658049740991, None, 116.398526936987, 75.3330829589934, None, None, None, 80.4661065789997, None, 100.038739798004, None]"
Oc1ccc2nc[nH]c2c1,"[112.304030711998, None, None, None, None, None, None, None, None, None, None, 84.7946636610396, 111.940075492026, 112.957267581026, 114.261858792014, 96.9438654100418, 113.417231678042]"
C=C[C@]1(C)CC[C@@H]1C(=C)C,"[None, None, None, None, None, None, None, None, 97.201771608997, None, 108.331271233041, None, 105.157958220027, 99.5850507910437, None, None, 99.2003877740161, None, 98.2007659370431, None, None, 109.529185914049, None, 87.8236496040255, None, None]"
CC(=O)OCC(C)(C)C#N,"[96.0747654450246, None, 99.5135147649746, 94.6252196549747, 76.9326034000213, 81.2184898700085, None, None, None, 97.3272734090369, None, None, 98.2616343100321, None, None, None, None, None, None, None]"
O=C(O)CCCC#CCO,"[None, 111.795120912999, 96.1657542500088, 88.2139602020031, None, 125.763471252903, None, 119.541719517988, 82.3272982729912, 111.474463813988, 91.4161386290154, None, 95.654334415016, None, 88.4047229379852, None, 79.3441204869967, None, 103.871564769994]"
NCCC1C=CC=C1,"[86.0289738640265, None, 69.2293029159946, None, None, None, None, None, 97.4897982400189, None, 89.3911670860272, None, 97.9447422650117, None, 76.79580643801, None, None, None, None]"
CC[C@]1(C)NO1,"[87.7960392079882, None, None, None, None, None, 99.9452409570261, None, None, 94.7563690360359, None, 98.5440133600325, None, None, 79.2838796230061]"
C=C[C@H](O)CCCO,"[None, None, None, None, 91.7543659800176, 87.054323570006, None, 110.629836700016, None, 106.496434917001, None, 104.615162935007, 96.8867620910076, None, 97.6560881250271, None, 92.4320757000187, None, 105.459790049014]"
CCOC1(OCC)CC1,"[88.3501296549804, None, 95.743440693005, None, None, None, None, None, None, 101.160725890025, None, None, 94.4921877470252, None, None, None, None, None, None, 108.351979030025, None, None, None]"
C[C@@H]1CC[C@H](N)[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.1671297970288, None, None, None, 94.9716046230275, None, 95.0393755950348, None, None, 98.3011673770392, None, None, 98.2045309910336, None]"
CCO/C=C/C(=O)OC,"[91.0797938050442, 71.8171500319885, 106.158835074997, None, 114.04913324098, None, None, 93.2597600709621, 101.698501103023, None, None, None, None, 110.21066068804, 116.688436095022, None, None, None]"
C#CC#CCO,"[None, 161.889791891972, None, None, 78.8283080890149, 129.066678629017, 78.684608528021, None, 104.517271531004]"
CNCC(C)(C)C=O,"[81.8874144639961, 82.4408774019542, 65.6361863820063, 75.8934484960054, None, 81.4174102230056, None, 91.8064492269931, None, None, 92.249470581016, 88.2880062640302, None, None, None, None, None, None, None, 87.9485238949956]"
C1CN2CCC1[C@]1(CO1)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.367803860037, 102.482259844006, None, 96.6257183470247, None]"
Nc1nc2c([nH]1)CCCC2,"[111.121176247024, None, None, None, None, None, None, None, None, None, None, 80.4391236920143, None, 74.9001017490165, 83.7799816079975, None, 97.7884925240138, None, 97.4672079160046, None, 87.181080388007, None]"
CCN1CCCC(=O)C1,"[82.4270722040247, 80.9298357299882, None, None, None, None, None, None, None, 99.5354775800619, None, None, 90.9191515010574, None, 91.2065506230452, None, 96.7869881600455, None, 88.621213543045, None, 74.3554239370362, None]"
CCOC(CCN)OCC,"[None, None, 88.4486485679813, 87.3530178540009, None, 86.4167744260462, None, None, None, None, None, None, None, None, 94.125722491023, 98.1788031220272, None, 89.9942032350385, None, 97.9949429850277, None, None, None, None, None, None]"
C/C=C/C/C=C/CO,"[101.603747244012, None, 86.0785470749727, 85.9831657069995, None, 97.4439900829919, 81.1482088620076, 86.8736009779986, None, None, 107.024797495022, 107.334159432026, 74.0297467660024, None, 107.027935040015, 108.062069872007, 80.6782046210171, None, 103.257860968009]"
O=c1nccc2[nH][nH]cc1-2,"[None, None, None, None, None, None, None, None, None, None, None, 100.188714449018, 116.065947167024, 61.3088843180167, 60.7704815960206, 118.580375730025]"
Cn1cc2cnccc2n1,"[86.5485513159988, None, None, None, None, None, None, None, None, None, None, 93.8100854639995, None, None, 118.474954218006, 103.997694078996, 107.428285782002, 113.547126040999]"
C1=C[C@H]2CCCC[C@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 109.761364244033, 109.073614380022, None, 98.1173072400398, None, 97.5531766490373, None, 97.5525491400388, None, 98.1047570600358, None, None, 109.099342249028, 109.775796951032]"
CCC/C=C/C#N,"[None, 72.0386607090356, 103.588558211066, None, None, None, 100.072625284061, None, None, 97.3592763680631, None, 80.8419844700673, None, 108.028184386057, 105.622942389066]"
NN1CCNC1=O,"[75.0268585669461, None, None, None, None, None, None, 81.3320689990071, None, None, None, None, None, 103.922392999008]"
C=CC(C)(C)C#N,"[None, 87.0731488400298, 68.4781746430005, None, None, None, 108.953132652005, None, 106.618799172013, None, None, None, None, None, None]"
CC(C)O/C(N)=N/C=N/N,"[88.983913745021, None, 56.0007856870065, 105.470457701987, 109.662217821998, None, None, None, 65.986336404014, None, None, None, 97.2626399820217, None, None, None, 91.4701044030219, None, 101.06785455801, 82.738944177022, None]"
CCC/N=C(\N)NC#N,"[None, 77.789153184999, 87.1691577170014, None, 102.741421061029, 88.3689549250398, None, None, 100.166124125039, None, None, 98.4567896090387, None, 86.8265378030461, None, 102.030453364041, None, None]"
CC/C=C/COC(=O)CC,"[75.852660411037, 100.139141238, None, 99.0340978890079, 80.494971993016, 101.247322131985, None, 93.1072753839904, 86.7455891420008, 100.501213931013, None, None, 83.5270954810296, None, 106.733633319044, 108.398414696014, 82.5757918370416, None, 91.9156357930384, None, 100.522549236924, None, None]"
CCCC(=O)C1=CCCC1,"[89.3290436950057, 82.7389441768793, None, None, 100.695741720986, None, None, None, None, None, 100.087057990989, None, None, 97.5450190320222, None, 90.2100663309929, None, 111.459403597991, 78.7592820990108, None, 95.1968803539938, None, 85.9072371180129, None]"
CC12CC(=O)C(C1)C2,"[99.6998849379678, None, None, None, None, None, None, None, None, 100.55517970502, None, None, 96.0182896350245, None, 110.087041414996, None, None, None, None]"
C[C@]1(O)/C=C\CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 101.377216495013, None, None, 104.915112237034, 105.149800603012, 103.179422343029, 85.4893161240336, None, 96.5836752440238, None, 95.5564430110134, None, 92.2099375140088, None, 93.3927919790186, None]"
CCC1(CO)CCCCC1,"[87.4433791500225, 83.8690878859866, 81.856666523038, 93.5797896610102, None, None, None, None, None, None, 98.8709455490275, None, None, 94.1884733910429, None, 91.8547674200494, None, 101.844710700046, None, None, None, None, 97.2915053960202, None, None, None, None, None]"
C[C@@H]1CCCC=C1C=O,"[None, None, None, None, None, None, 98.5157754549968, None, None, None, None, None, None, 97.70126877302, None, 96.585557771019, None, 79.1514752240194, None, 108.193846762031, 89.7720650490286]"
C=COCCOC(=O)C=C,"[None, None, 67.5908769169936, 87.5864512019823, 95.1140491659532, None, None, 105.634237551002, None, 115.762860320005, None, 109.674768002002, 96.4048351790116, None, 99.2913765790004, None, 111.862891885006, 110.846954814003, None]"
COCCCOC(C)=O,"[None, 85.9913233240146, 87.2024156939888, 89.7243743650064, 94.3999439240084, 102.485397388998, 94.8937935070456, None, 95.4805144219911, None, None, 93.6726609930254, None, 99.9163755430276, None, 96.6778015940358, None, 97.2400496580074, None, None]"
O=C1CC2(CCCC2)C1,"[None, None, None, None, None, None, None, None, None, None, 92.5061217620101, None, 94.6195720740246, None, 94.8511228950107, None, None, None, None, None, None, None]"
CC(C)(C)N1CC[C@@H]1C=O,"[81.1061657590067, None, None, 80.5458002219947, None, None, None, None, None, None, 100.661856235036, None, None, None, None, None, None, None, None, 93.67705355605, None, 100.978748280021, None, None, 88.8038186620477]"
CN1CCCC[C@@H]1C=O,"[82.9855552139701, None, None, None, None, None, None, None, None, 93.1863415180048, None, None, 91.2705565409906, None, 98.9845246779904, None, 99.7664008920139, None, 98.5339732159865, None, None, 86.5529438789878]"
CC[C@H](O)CNN,"[90.4303219900432, None, None, None, 68.4091486529965, 64.9628692250297, 100.207539719042, None, None, 98.3507405880211, None, None, 100.680681505024, 91.3489951660423, None, 76.6809722910146, 77.1258761720328, None]"
OCC[C@@H]1COCO1,"[95.7961514490146, 87.6862251330158, None, None, None, None, None, None, 104.967822993008, 91.1168168360221, None, 98.8351775360108, None, None, 95.0512982660047, None, 93.1537110500159, None]"
CCCC[C@H](O)C=O,"[89.3773618879907, 88.1129312530085, 89.3503790010232, None, None, None, None, 99.8096990130472, None, None, 97.9158768510489, None, 97.7690397450273, None, 97.8945415450315, None, None, 106.875450353043, 91.2052956050484]"
CCC1=C(CC)C(=O)CC1,"[74.3422462479981, 103.097218663987, None, 106.958909049975, 77.842491450007, None, None, None, None, None, 100.146671346017, None, None, 81.6113105040154, None, 87.0938566370132, None, 100.35123928, None, None, None, None, 83.0966243070107, None]"
CCC1=C(C)C(=O)CC1,"[None, None, None, 108.914227094032, None, None, None, None, None, 100.161104053016, None, None, None, None, 88.9675985110265, None, None, 91.7669161600216, None, 82.8311880000388, None]"
OC1=CC[C@H](O)CC1,"[112.571349546001, None, None, None, None, None, None, None, 82.1371630460432, 112.646023117027, 84.5762905290202, None, None, 105.985642591042, 100.321746357039, None, 85.9505352390106, None]"
C=C1CC[C@@H]1O,"[None, None, None, None, None, None, 111.409830387009, None, 87.6159441250148, None, 100.307941159038, None, None, 103.115416425012]"
Cc1cc(=O)nc(NO)[nH]1,"[106.167620201011, None, None, None, None, None, 86.5617290050012, 63.407901923032, None, None, 90.3556484190534, None, None, 115.311681349038, 85.3060834960325, 71.0189585840419, None]"
CCC1=C(OC)C(=O)CC1,"[70.0450646160395, 105.872063461972, None, 103.865289680009, 65.2477583110239, None, None, None, None, None, 100.165496616005, None, None, None, None, 96.7292573320129, None, None, 91.5071274340354, None, 78.2648050070108, None]"
NC1=CNC=C(N=O)N1O,"[95.5062422909975, None, None, None, None, 47.1045905939953, None, None, None, None, 77.302833710014, None, None, None, None, None]"
N=c1cncc(N)n1O,"[None, None, None, None, None, 111.407320351015, None, None, None, 96.3828723640314, None, 111.195849818014, 77.107678411043, None, None]"
CCC#CCCCCO,"[78.5992673039868, 123.326226296993, None, 124.785184722019, 76.894325351011, 89.853641219001, 86.4010867010145, 95.3443449690139, 101.096092463045, None, None, 87.2952870260397, None, 88.2252553640459, None, 95.7415581660454, None, None, None, 90.9549195140385, None, 104.626458097049]"
CC/C=C/CCCC=O,"[75.4485446149872, 99.4915519499944, None, 100.318608812011, 74.9233195820292, 82.9159017150033, 84.5342474260194, None, 100.409597617031, None, None, 83.4549319460335, None, 106.564833398042, 106.277434276019, 84.6861046040283, None, 97.5287037980277, None, 89.0786676040315, None, 88.534617301014]"
CC(C)(N)/N=N/C(C)(C)N,"[60.9060235399994, None, 75.5112955150072, None, None, None, None, None, None, None, None, None, None, None, None, 102.375583314025, None, None, None, None, None, None, None, None, None]"
C1=Cc2ncnn2C1,"[None, None, None, None, None, None, None, None, None, 115.931032732044, 117.079374202034, 116.303145569032, 80.593490906017, None]"
CCC1=C(O)C(=O)CCC1,"[68.9506889200203, 101.699756120984, None, 117.138360047992, None, None, None, None, None, None, 100.068860229999, None, None, 77.3950775329951, None, 90.7221136750199, 90.4522848050234, None, 97.5243112350031, None, 77.8682193190133, None]"
CC[C@H](C)C1=CC=CC1,"[89.8548962369978, None, None, None, None, None, None, None, None, 99.5467727420333, None, None, 97.9478798100395, None, None, 100.095843117038, None, None, 114.105609051016, 113.724711088014, 114.524157554029, 79.8938183710356, None]"
C/C=C(/CC)OC,"[105.63486506, None, 97.0536794849786, 77.0832055599621, 96.5391221049936, 57.3555776179746, 85.0036241580114, None, None, 109.164603185006, 85.6832164050078, None, 100.412107652989, None, None, 94.9690945869982, None, None]"
COC(OC)C(C)C,"[None, 89.3277886769732, None, None, 86.2630347210063, 88.3664448889748, None, None, None, None, 95.2000178990216, None, None, None, 96.8384438980226, None, None, None, None, None, None]"
COCCOCOCCO,"[88.3231467680128, 85.2809831360602, 83.2246361430442, 85.7898929349881, 88.8929249400724, 89.9578077130234, 87.9767618000313, 85.996970905036, 97.629732747058, 95.6060162220309, None, None, 94.927051484033, None, 96.8252662090202, None, 96.0954732419366, None, 96.3069437750447, None, 94.0366162130696, None, 108.148666114039]"
COCCCCCC(=O)O,"[86.3289231660183, 86.2410719060261, 85.8043256419873, 89.435092715952, 88.5578351340267, 86.1274927769918, 95.8156042280368, None, 111.62757601003, 95.2495911100391, None, None, 93.9581775880536, None, 97.0116363820491, None, 95.9222807580172, None, 97.147805835062, None, 91.3891557420479, None, 113.041353786992]"
CCCOCCCC(=O)O,"[90.6373999600197, 87.7326607990055, 88.6042708000164, 85.789265425954, 85.1071631430354, 85.3600492700033, 93.9876705110505, None, 109.851725540019, 99.4896694229992, None, None, 97.6071424230437, None, 95.1265993460286, None, 92.2890036480232, None, 96.7706729260154, None, 91.012022833037, None, 112.497303484046]"
CC1(C)C=C(CO)CCC1,"[71.4513122849847, None, None, None, 96.4901764030102, 82.7966750049833, None, None, None, None, None, None, None, None, None, None, 108.073992543013, 81.9821683230065, None, 102.97485440901, 84.7174800540205, None, 96.3088263020043, None, 97.5977297880318, None]"
CCn1cc(C)[nH]c1=O,"[83.8113570579897, 71.9012362379902, None, None, 108.750447245017, None, None, None, None, 100.758492621006, None, None, None, None, 112.868161303001, 84.9446383120177, None, None, 83.5296055170233]"
C/C=C(/C)CC(=O)O,"[100.767277747019, None, None, 92.9202777019988, None, None, 110.971201596011, 85.4855510700074, None, None, 105.852610683021, 86.9438819859995, None, None, 81.2737106620117, None, None]"
CC(C)C/C=C/C(=O)O,"[88.3388344930089, None, 71.7443589879939, 102.739538533962, None, 107.58077046901, None, None, None, None, None, 95.4328237380045, None, None, None, 81.7926606049856, None, 107.981121210998, 112.046752022006, 112.770269898998]"
CC[C@H](C)[C@H](O)C(=O)OC,"[88.8377041479978, None, None, None, None, None, None, 103.013132458021, None, 99.4143683430109, None, None, 96.2730582890233, None, None, 100.306686141005, None, None, None, 108.100347921018, 98.7711716180297, None, None]"
C[C@H](O)[C@H](C)CC(=O)O,"[None, None, None, None, None, 92.4973366359966, None, 108.786215257998, 100.20816722804, None, None, None, 105.720206284035, None, 100.188714449018, None, None, 89.1558512110149, None, 108.923012220045]"
CC(C)C(=O)CCC(=O)O,"[78.2930429120109, None, 80.4196709129921, None, 81.9187899140239, 78.6519780599964, 93.8690713099932, None, None, None, None, None, 84.3880378290318, None, None, None, 89.2380548900214, None, 91.8761027260312, None, 112.802272858025]"
Cc1cc(CC(=O)O)n[nH]1,"[112.229984650043, None, None, 102.977991954002, 85.0826902920258, None, 111.529684605992, None, None, None, 90.3644335450312, None, None, 119.709264421029, 85.2088196010284, None, 111.442460854998, 104.590690083997]"
C1=COc2ncncc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.745797048025, 112.329131072006, 107.479114011017, 105.835040430994, 74.1502284940192, None]"
CC[C@@H]1CN(C)CCN1C,"[88.2547482869715, None, None, None, 82.3705963939889, None, None, None, 79.2681918979744, None, 98.7015181190272, None, None, 96.1312412550246, None, None, 90.4842877640139, None, 91.9237934100178, None, None, 92.0624728990244, None, 91.8949279960194, None, 92.0662379530149, None, None]"
CO/C(C)=C(/C)OC,"[48.7681169530043, 95.6185664019992, 99.6609793799233, None, 99.6565868170058, 95.6085262579889, None, 95.3863880720147, None, None, 85.8720966139946, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1CCC=C(C)C1,"[84.647826555018, None, None, None, None, None, None, 101.184571232, None, None, 94.7758218150225, None, None, None, 97.726369133028, None, 83.1681603330441, None, 108.295503220025, 87.8092168970262, None, None, 84.8605521060159, None]"
CO[C@@H]1C=CC(=O)[C@H](C)O1,"[86.273074864981, None, None, None, None, None, None, None, None, None, 96.8560141500139, None, None, None, 109.484632775018, 111.570472691031, None, 101.84094564602, None, None]"
CCCC#CC#N,"[91.7367957280263, 77.224395084998, None, None, None, None, 100.656836163013, None, None, 98.5245605810103, None, 86.4142643900169, None]"
C[C@@H]1O[C@H](O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, 101.84094564602, None, None, None, None, 105.079519595011, 109.160210622017, 111.64577377102]"
CO[C@@H]1C=CC(=O)N1C=O,"[92.7627729430041, None, None, None, None, None, None, 104.246815151974, None, None, 96.765652854028, None, None, None, 115.545114696984, 117.573223785, 96.0578227020317]"
CO[C@@H]1C=CC(=O)N1C,"[83.9487815289637, None, None, None, None, None, None, 95.6731596849684, None, 95.6022511680048, None, None, None, 113.447979619, 116.204626655995, 92.9215327199957, None, None]"
COC(=O)N1CCNC1=O,"[None, 98.4831449870435, None, 101.101740043995, None, None, None, None, None, None, 98.5835464270754, None, None, None, None, None, None, 105.43531719804]"
O=CN1CCNC1=O,"[None, 101.867301023953, None, None, None, None, None, None, 96.5441421770166, None, None, None, None, 106.291866983018]"
CCC/C(O)=C(/C)O,"[88.4235482079733, 71.7073359569804, 98.0489087589984, 108.301778310009, None, 99.7833436349711, None, 98.4649472260181, None, None, 95.9731089870315, None, 82.64481782701, None, 69.2933088340114, 84.3052066410269, None, None, 68.9688866810101]"
OC1=C(O)CCCC1,"[113.790599533026, None, None, None, None, None, None, None, 66.7035791910222, None, 84.3277969650412, None, 97.6196926030477, None, None, None, None, None]"
CCCCC#C[C@H](C)O,"[89.6183253439887, 89.7237468559723, None, 124.54610379298, None, None, None, None, 100.19812708403, None, None, 97.3573938410322, None, None, None, 87.9974695970147, None, None, None, None, None, None]"
Cc1cccc(C2CC2)n1,"[99.3070643039965, None, None, None, None, None, None, None, None, None, None, 91.1149343090268, None, None, None, 110.121554410016, 112.29963814901, 100.669386343017, None, None, None, None]"
O=CCOO,"[None, 82.2745875170173, 62.834986206016, 45.4906374460038, 92.7301424750152, 86.0641143680092, None, None]"
CN(C)[C@@H]1CNNC(=O)C1,"[72.8355971390211, None, None, None, None, None, None, None, None, None, 92.3178690620217, None, None, None, None, None, None, 92.3216341160121, None, 73.9324828709983, 79.0680165270161, 93.9757478400093, None]"
C1CC2(CCN1)NCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 89.7613973960199, None, 99.6408990920097, None, None, None, None, None, 95.2207256960049, 91.1707826099928, 89.4683506930107, None, None, None, None]"
CCC(C)(C)CN,"[88.5308522470235, 85.2791006089936, 87.3072096970096, None, 78.4034844960174, 86.993455197017, 99.5881883360358, None, None, 96.7229822420288, None, None, None, None, None, None, None, 90.9511544600123, None, 97.812337866025, None]"
CCCCCN[C@H](C)CC,"[89.2851180649739, None, 87.7219931459968, 79.28011456898, 81.9062397339842, None, None, None, 88.7592655230175, 100.096470626037, None, None, 97.0480319040285, None, 97.2187143520256, None, 97.3153507380313, None, 89.2882556100374, None, 91.9363435900218, None, 99.5706180840088, None, None, 96.5064916370046, None, 98.8565128420283, None, None]"
CC(C)CCNC(C)(C)C,"[86.1839685870276, None, 85.4817860160169, 79.0636239639915, 80.5746656359932, 79.9998673920176, 80.4943444839819, None, None, None, None, None, 94.7111883880073, None, None, None, 97.2350295860201, None, 88.2591408499961, None, 92.842466586017, 101.099857517, None, None, None, None, None, None, None, None]"
O[C@@H]1CCC=CCO1,"[None, None, None, None, None, None, None, None, 104.135746059004, None, 98.2421815310098, None, 84.6133135600338, None, 108.070227489023, 109.216058923019, 83.0520711680162, None]"
C/C=C(\CO)[C@H](C)CCO,"[99.5781481919898, None, 95.4654542059935, 83.1700428600037, None, None, None, 89.1470660850015, 95.9229082670156, 85.1862292770141, None, None, 104.731879609033, 77.1089334290042, None, 103.711549975005, None, 100.422147796999, None, None, 97.1371381820176, None, 91.8265295150137, None, 104.44448048701]"
CC(C)C1NCCN1,"[88.8791197420002, None, 81.4243128219882, None, None, None, None, None, None, None, None, 96.1061408950167, None, None, None, 88.7987985900247, None, None, None, None, None, None]"
CCC1N(C)CCN1C,"[88.7567554870238, 77.3360916869657, None, None, None, None, None, None, None, 99.7017674649987, None, None, 96.5974804419889, None, 87.3963159749986, None, None, None, None, None, None, None, None, None, None]"
CN(C)C(C)(C)C(N)=O,"[77.9887010470302, None, 71.9796748630062, 75.6305222249915, None, 82.9064890799557, 102.422018980015, None, 91.5899586220046, None, None, None, None, None, None, None, None, None, None, None, 116.337031055018, None]"
Cn1cncc1C(=O)O,"[88.2221178190182, None, None, None, None, None, None, 111.638243663003, None, 94.7444463650303, None, None, 115.869536850021, 115.622925813037, 114.135101974013]"
CC1N2[C@H](C)N[C@@H](C)N12,"[None, None, None, None, None, None, None, None, None, None, 99.6948648660161, None, None, 104.403692402041, None, None, None, None, 91.9714840940401, None, None, None, None]"
CCCC(O)=C(C#N)C#N,"[89.1225932339919, 75.9041161489785, 105.690713360931, 115.624808339997, None, None, None, None, None, 99.8680573500069, None, None, 96.0760204630214, None, 84.6007633800298, None, 85.338086455023]"
Cc1onc(N)c1C#N,"[None, None, None, None, 115.465421054042, None, None, None, None, None, None, None, None, None]"
CC(C)C(N)=C(C#N)C#N,"[77.320403962041, None, 103.961298557017, 117.007210667038, None, None, None, None, None, None, None, None, 87.3981985020295, None, None, None, None, None]"
CCc1ccnn1C,"[77.5877227960081, 108.491286027958, None, None, None, None, 94.1583529589049, None, 99.5128872560119, None, None, None, None, 118.695209877021, 115.164216734018, 92.7364175649993, None, None]"
CCCCc1ccnn1C,"[89.334063766993, 87.1572350459959, 76.3753754080014, 108.887244206993, None, None, None, None, 94.1815707920247, None, 100.194362030003, None, None, 97.08191739005, None, 96.5347295420047, None, 86.3659461970318, None, 118.687679769004, 115.14539146403, 92.7019045699795, None, None]"
CC[C@@H]1CNC(=O)C1,"[90.157355575019, None, None, None, None, None, None, None, 99.9458684660245, None, None, 97.9353296300355, None, None, 91.8428447490439, None, 108.191964235036, 94.8730857100266, None]"
C[C@]12CCCN=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.826014247006, None, None, 94.7275036220018, None, 93.6055175300166, None, 80.5928633970185, None, 86.8779935409875, None, 93.5377465580094, None, 96.9011947980069, None]"
Nc1n[nH]c2c1CCCC2,"[110.139752171005, None, None, None, None, None, None, None, None, None, None, 89.2675478130183, None, 90.9599395860258, 87.7276407270182, None, 97.5167811270221, None, 97.7552345470265, None, 86.5962420000211, None]"
CN1C=CC(N)=CC1,"[None, None, None, None, 105.006728551052, None, None, None, None, None, None, 108.026301859026, 114.566828166028, 86.7568843040436, None, 112.467183052015, 72.2582888590162, None]"
CCC[C@@H]1CC1(C)C,"[88.9857962720163, 84.4294534229986, None, None, None, 95.4704742779808, None, None, 100.05254499604, None, None, 96.8629167490322, None, 94.9427392090291, None, None, 107.480369029014, None, None, None, None, None, None, None]"
CC[C@@H]1CC1(C)C,"[86.0791745840068, None, None, None, 95.0726335720221, None, None, 99.8053064500227, None, None, 94.6835779920413, None, None, 107.476603975023, None, None, None, None, None, None, None]"
C=CC(C=C)C(C)C,"[None, 84.0109049200209, None, None, 61.3377497320152, 88.1060286540259, None, None, None, None, 77.2275326300258, None, None, None, 94.9722321320259, None, None, None, None, None, None]"
CO/C=C/C(=O)C(C)C,"[68.2277985519906, 102.501712622992, None, None, None, None, 78.0395292759732, None, None, None, None, 107.573240360993, 110.718315469007, 85.4880611060368, None, None, None, None, None, None]"
C=C/C=C/C=C/C=C/C=O,"[None, 117.08251174699, None, None, None, None, None, 99.4965720220174, None, 110.329887398025, None, None, 108.619297864027, 108.959407742025, 108.340056359019, 109.414979276016, 92.2444505090287, 111.961410798007, 89.3422213840081]"
C#C[C@](C)(N)CCC,"[None, None, None, None, None, 89.3654392169852, 88.2214903099128, 130.96238331801, 101.567351721997, None, None, 100.415872707015, None, 98.7724266359909, None, 96.5849302620206, None, 100.412107653024, None, None]"
C#CC#C[C@H](C)O,"[None, 161.677066340974, None, None, None, None, 132.731331189003, None, 102.171015380007, None, None, 105.415864419018]"
Cc1[nH]c(=O)ccc1C#N,"[108.936817417975, None, None, None, None, None, None, None, None, None, 88.8358216210026, None, None, None, 115.210024890974, 111.38096497301]"
OCc1ccccc1NO,"[86.3653186879978, 102.165995308019, None, None, None, None, None, 88.3331869119875, 53.8057592050196, None, 106.207153268018, 86.5178033750408, None, 110.791734022036, 112.030436788012, 110.71706045101, 113.11477234002, 82.7991850410126, 70.0701649760118]"
CN(C)C(=O)CC(N)=O,"[None, None, 95.2772015059694, None, None, 86.6702880620125, 104.813455779005, None, 92.1271063260396, None, None, None, None, None, 92.6950019710326, None, 115.827493746984, None]"
O=C(/C=N/O)/C=N/O,"[None, 92.4232905739695, None, 64.7438685840119, None, None, None, None, 79.2512491550172, None, None]"
C[C@@H]1CCOCOC1,"[None, None, None, None, None, None, None, None, 103.985143899028, None, None, None, 98.7680340730376, None, 94.7959021030431, None, 94.8385727150424, None, 97.432067412022, None]"
O=C(O)[C@@H]1CCCNC1=O,"[None, 110.383225662961, None, None, None, None, None, None, None, None, 111.383475009004, None, 97.5425089959928, None, 97.330410954029, None, 89.4915685259878, None, 108.790607820987]"
CC#CC(C)=C=C(C)C,"[121.466289621016, None, None, None, None, None, None, None, 87.3159948230231, None, None, 90.7785894850199, None, None, None, None, None, None, None, None]"
CCNN=O,"[81.6533536070163, 67.7835221799709, 47.5783598889763, None, 100.890897020028, None, None, 89.1614987920364, None, 81.5655023470241]"
CC(C)=C[C@@H]1OOC1(C)C,"[97.678050940043, None, None, None, None, None, None, 88.2070576029849, None, None, 87.0649912230147, None, None, None, None, None, 107.51237198804, None, None, None, None, None, None, None]"
N#C[C@]1(O)CCCNC1=O,"[None, None, None, None, None, None, None, None, None, None, 111.054660293014, 98.2754395079972, None, 96.8158535740083, None, 90.0807994769982, None, 108.47873584799]"
O=C1CCCNC1=O,"[None, None, None, None, None, None, None, None, 88.8565294180216, None, 98.3287777730409, None, 89.569379642041, None, 108.888499225025]"
C=Cn1ccnn1,"[None, None, None, None, None, None, None, 110.650544497035, None, None, 120.252059706014, 118.417850899043]"
Cc1ccc(N)c(N)c1C,"[101.679675833034, None, None, None, 105.99819277101, None, 105.540738710024, None, 102.402566200993, None, 89.53925921001, None, None, 111.315704037033, 111.513369371997, 83.5001125939907, None, 84.0692632570162, None, 88.8232714409986, None, None]"
C=C1C=NC(=O)C=C1O,"[None, None, None, None, None, None, None, 114.758218411009, None, 112.361134031033, None, 100.809948359019, 118.737252980022, 88.4605712390225]"
CCCOC1=CCOCC1,"[90.3932989590296, 89.3936771219852, 64.1646777769761, 102.636627057973, None, None, None, None, None, None, 100.122826004006, None, None, 98.1587228340065, None, 97.5148986000269, None, 116.684671040996, 80.4711266510049, None, 95.1002439680238, None, 89.1828340980182, None]"
COc1cnnc(OC)n1,"[81.9288300579628, 107.012874823981, None, None, None, None, 108.977605502979, 76.5868459409669, None, None, None, None, None, 109.897533697046, None, None, None]"
CCC(C=O)(CO)CO,"[88.6576090650244, 76.4337337449611, 81.6822190210148, None, 74.5637569250096, None, None, None, 99.2267431520209, None, None, 97.8518709329965, None, 88.2214903100198, None, None, None, None, None, None]"
C[C@@H]1CCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 100.513136602019, None, None, None, 96.057822701996, None, 95.7804637240185, None, 93.3821243260099, None, None, 106.443724160991, None, None]"
CC(C)C[C@@H]1[C@H](C)C1(C)C,"[88.3331869119875, None, 82.771574645011, None, None, None, None, 95.0895763149794, None, None, None, None, None, 95.6850823560097, None, None, None, 94.6948731540128, None, None, None, 96.7336498950018, None, None, None, None, None, None, None, None]"
CCCCC[C@@H]1C[C@@H]1C,"[89.0974928739839, 87.0486759889846, 87.1635101360157, 84.3742326309953, None, None, None, None, None, 99.6917273210241, None, None, 97.0066163100261, None, 96.7750654890043, None, 97.3975544170021, None, 94.6722828300342, None, None, 106.972714248011, None, None, 96.896802235018, None, None]"
C[C@@H]1CC[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 100.352494298032, None, None, None, 97.2494622930193, None, 94.3227603170249, None, None, 106.663979820006, None, None, 93.5848097330332, None]"
Cc1cccc(/C=N/O)c1,"[102.97673693597, None, None, None, None, 114.495292139995, None, 63.8007225570033, None, None, 89.8856441779202, None, None, None, 111.067210473054, 111.751195283003, None, 81.6822190210148, 111.390377608022]"
O=C/C=C/CCCCC=O,"[None, 98.7397961679662, None, 101.763134529966, 72.353042717991, 88.9870512899774, 82.2488596479753, 84.7683082829991, None, 89.5323566109918, 111.336411834016, 107.059310490007, 80.327427090011, None, 98.4185115599927, None, 97.6014948419866, None, 88.5113994680012, None, 88.9694810379861]"
C=C[C@@H]1CCCC(=O)O1,"[None, None, None, None, None, None, None, None, None, 111.075995599031, None, 108.01061413403, None, 97.4132421419982, None, 96.8127160290162, None, 91.6602396300055, None]"
CC(C)c1ccc(N)nc1,"[76.6872473809988, None, 100.803673269035, None, None, None, 106.81771952501, None, None, None, None, None, None, 85.5809324380163, None, None, None, 109.393643970034, 111.859126831016, 95.5646006280285, None, 105.696360942023]"
CCc1ccc(C)nc1N,"[77.4534358700262, 102.231883752996, None, None, None, 99.7362804599829, None, None, None, None, 98.720343389051, None, None, 86.0459166070194, None, 110.084531379038, 112.856866140994, 90.7409389450437, None, None, 94.7118158970414, None]"
CNc1cc(C)[nH]c(=O)n1,"[92.0059970890243, 106.726103211028, None, None, 106.269276659039, None, None, None, None, None, None, None, None, 102.706280557046, 115.557664877059, 91.752483452951, None, None, None]"
C#C[C@H](C)[C@H](C)O,"[None, None, None, None, None, None, 131.494510950022, None, 101.001338604035, None, None, None, 100.732137243037, None, None, 104.383612114021]"
C[C@](O)(C#CCO)CO,"[None, None, None, None, 121.907428448008, None, None, 100.065722685007, 102.780326619038, None, None, 109.044748966023, 82.7759672080356, None, 103.94184577803, 95.2702989070225, None, 105.464810121037]"
CCOC(=O)C(=O)NO,"[None, 97.341078607002, None, None, 86.6470702289998, None, 82.6316401379719, 78.0439218390334, 101.810197705026, None, None, 96.1513215430453, None, 90.2834848839859, 80.69514736401]"
C=C1CCCOC1=O,"[None, None, None, None, None, None, None, None, 110.879585282028, None, 83.151845099014, None, 98.4116089610101, None, 94.4344569190282, None]"
CN(C)C[C@@H]1CCOC1=O,"[79.8975834249905, None, 80.4253184940135, None, None, None, None, None, None, None, 91.9432461890044, None, None, None, None, None, 91.6646321929944, None, None, 98.012513237019, None, 95.7578734000042, None]"
N#CC1C(=O)CCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 84.7017923290244, None, None, 98.2697919270115, None, None, None]"
NNC1=NC(=O)CC(=O)N1,"[75.9963599720309, None, None, None, None, None, None, None, None, None, 86.8811310860152, None, 90.7785894850199, 89.44262282404, None, 113.875313248062]"
CCNC(=O)CCCO,"[82.832443018, 96.212817424997, 97.8236330279608, None, 87.3567829080271, 86.209696456034, 86.711703656015, 95.7704235800082, 101.101740044031, None, None, 90.8940511410138, None, 105.329895686021, 89.8756040340169, None, 95.8927878349846, None, 88.3576597630327, None, 103.543377563037]"
CNCCCCO,"[84.3924303919851, 87.6730474440133, 83.9789019610304, 92.5701276800268, 90.1824559350269, 99.5768931740286, 93.4329525550242, None, None, 94.4871676749665, 91.5567006450172, None, 96.4845288220244, None, 97.3737090750267, None, 91.7104403500215, None, 105.753464261022]"
CC(C)NCCCCO,"[83.2961721690063, None, 83.7134656539871, 87.654849682988, 83.2742093539904, 92.6648815389659, 90.1579830840174, 99.556812886008, None, None, None, 90.9222890460138, None, None, None, 94.3999439240084, 91.042770773995, None, 96.2467029110185, None, 97.2513448200146, None, 91.435591408002, None, 106.027685694007]"
CCCNCCCCO,"[88.9751286189719, 82.0944924339726, 84.1972750929784, 87.7000303309809, 83.6042790879774, 92.1453040869936, 89.7670449770056, None, 98.976367061011, None, None, 97.3040555759885, None, 91.3452301120161, None, 93.8069479190074, 91.0521834090069, None, 95.9567937530014, None, 96.732394877005, None, 91.08544138603, None, 105.33428824901]"
Cc1cc(C#N)c[nH]1,"[111.923760257924, None, None, None, None, None, None, None, 88.5892105840188, None, None, 119.282558301, 119.53858197296, None]"
CCCCCC(C#N)C#N,"[88.9349680430019, 87.16351013598, 88.9506557679266, None, 78.1964065260052, None, None, None, None, 100.14165127403, None, None, 96.1682642860025, None, 96.3991875979902, None, 97.9598024810094, None, 100.167379143, None, 84.5154221559956]"
Cc1ccnn1CCO,"[111.246678047028, None, None, None, None, 98.1499377080287, 83.2491089940181, 98.5484059230214, None, 89.9408649700305, None, None, 119.123798524044, 115.489893905016, 95.3694453290218, None, 93.0150315610093, None, 106.184562944004]"
CCCCC#C[C@H](C)CC,"[89.6892338609881, 89.138280958988, 77.8820245170142, 124.109357528977, None, None, None, None, 91.503989888972, 100.115923405023, None, None, 97.4916807670142, None, 98.6789277950129, None, None, None, None, 101.711051283027, None, None, 98.3658008040187, None, 100.039367307002, None, None]"
Cc1cc(=O)cc(C)n1O,"[105.839432993912, None, None, None, None, None, None, None, 52.3311130549974, None, 90.9762548200203, None, None, 114.273781463019, None, None, None, None, 69.8549293890202]"
O=C=C1CCCCCC1,"[None, None, None, None, None, None, None, None, None, 85.4981012500114, None, 94.6145520020016, None, 95.0381205770023, None, None, None, None, None, None, None]"
CNCCCO,"[83.5484307869758, 85.659998571995, 84.7381878510038, 89.6220903980149, 98.8376875720045, 92.9792635480283, None, None, 93.5810446790071, 90.8865210329971, None, 99.4250359959483, None, 91.689105044004, None, 105.498695606952]"
CCNCCCCCCO,"[82.2658023910395, 82.4810379780311, 82.6278750840527, 80.4836768310445, 87.8581625990454, 86.3910465570398, 87.9460138590376, 85.5552045690456, 94.8655556020456, 100.326766429062, None, None, 90.2320291460801, None, 92.9133751030519, 90.5721390240418, None, 92.3354393140486, None, 90.5821791680521, None, 89.2870005920405, None, 98.3821160380489, None, 87.2017881850617, None, 102.450884394049]"
O=c1ccnco1,"[None, None, None, None, None, None, None, 115.830003783014, 108.534584148992, 108.560312017998]"
OCCNC1CC=CC1,"[97.7332717320106, 81.01956951694, 85.921042315978, 80.3820203729802, None, None, None, None, None, 104.919504800023, 92.6724116470183, None, 91.2379260730017, None, 93.4743681490267, 89.1225932340276, None, None, None, None, None, None]"
N#Cc1ccc(C=O)o1,"[None, None, None, None, None, 104.388632186044, None, None, None, 119.741267380019, 120.220056747023, 91.4770070020044]"
CC[C@H](N=C=O)C(C)C,"[90.395808995059, None, None, None, None, None, 88.2672984670111, None, 99.4168783790403, None, None, 97.787237506017, None, None, 95.8802376550163, None, None, None, None, None, None]"
CC(C)C[C@H](C)N=C=O,"[86.69162336803, None, None, None, None, None, None, None, None, None, None, 93.9355872640393, None, None, None, 98.5891940080254, None, None, 101.753094386027, None, None]"
CC1(NO)CCCCC1,"[84.3378371090159, 70.1053054799945, 64.4752947319766, None, None, None, None, None, None, 100.806810813991, None, None, 80.3889229719984, 70.5997825719945, None, None, None, None, 97.9334471030046, None, None, None, None, None]"
C/C=N/NCCC#N,"[95.8381945519798, None, None, 76.3283122330132, None, None, None, 83.9719993620121, None, None, 100.285350835023, 85.7591449940301, None, None, 92.609660747034, None]"
CC(C)CC=C1C=CC=C1,"[87.893930611955, None, 65.4033805429876, 102.091321736994, None, None, None, None, None, None, None, None, None, 95.1378945080001, None, None, None, 76.1839851630209, None, 106.274296730991, 115.612258159993, 114.134474465014, None, None]"
C[C@@H]1CC[C@H](CN)C1,"[None, None, None, None, None, 87.49295236104, None, None, 100.138513729037, None, None, None, 95.1937428090374, None, 95.1460521250151, None, None, 90.5922193120268, None, 98.3764684570275, None, 95.3606602030083, None]"
CC[C@@H]1CCC[C@@H]1CN,"[88.4505310949766, None, None, None, None, None, None, 85.9147672260295, None, 99.3258895740203, None, None, 96.6803116300295, None, None, 95.0839287340293, None, 94.6722828300342, None, 94.6722828300342, None, None, 89.1778140260308, None, 98.0005905660134, None]"
CCC[C@H](C)COO,"[88.3262843130049, 87.282736846, None, None, None, 69.7771182730383, 42.1836650160064, 99.1821900130264, None, None, 96.1852070290311, None, 97.1547084340445, None, None, 99.9747338800229, None, None, 94.6038843490285, None, None]"
OCC1(O)CC1,"[95.1736625210168, 93.240934800974, 105.526306002989, None, None, None, 103.530199873999, 92.4396058079997, None, 92.526202049995, None, None, None, None]"
COC1(C=O)CC1,"[72.5494530349944, 89.3585366180026, 90.3863963600114, None, None, None, None, 95.221353205039, None, None, 88.339462001936, None, None, None, None]"
CO[C@@H]1CCC1=O,"[None, None, None, None, None, None, None, 96.0898256610222, None, None, None, 100.774807855, None, 92.1898572259168, None]"
C#C/C=C/CCCC,"[None, 137.233080755016, None, 102.145915019999, 70.2784979640209, 88.0382576820187, 89.0071315779981, 127.265100290035, 100.221972426041, 107.926527928029, 79.4194215670206, None, 97.5676093560365, None, 96.8020483760432, None, 100.206284701009, None, None]"
C[C@@H]1C=CC=CCC1=O,"[None, None, None, None, None, None, None, None, None, 101.113035206038, None, None, None, 106.111144391046, 105.183058580035, 104.624575570019, 105.315462979022, 76.1093115920311, None]"
C#C[C@](C)(CC)NC(C)=O,"[None, None, None, None, 91.9388536260155, None, 96.8748394200377, 88.532107265056, None, 131.660173326032, 102.244433933035, None, None, 98.1304849290421, None, 100.031837199021, None, None, 109.110637411035, 97.4276748490331, None, None]"
C#C[C@H](C)NC(C)=O,"[None, None, None, None, 98.575388809989, 90.2213614930357, None, 131.807010432018, None, 102.464062083016, None, None, 109.298262602025, 97.4508926820101, None, None]"
Cc1cc(=O)n(CCO)[nH]1,"[110.167990076005, None, None, None, None, 72.7050752669939, 83.1098019960131, 98.175038068001, None, None, 91.2341610189042, None, None, 119.975328236999, 91.7041652600016, None, 96.0170346170276, None, 103.874702315021, 72.9247034170458]"
CC1(C)C=CC(=O)[C@H](O)C1,"[68.2654490920383, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.186067308043, 111.262365772025, None, 107.903937604014, 98.5860564630334, None]"
CC1(C)C=CC(=O)C(O)=C1,"[51.8416560350204, None, None, None, None, None, None, 118.408438263996, None, None, None, None, None, None, None, None, 108.284835567016, 112.340426234014, 94.3102101370209, 111.323861654012]"
C=C(C)/C=C/[C@H](C)C(=C)C,"[None, 99.580030718985, 112.005963937002, None, None, None, None, None, 98.7140682990312, 110.955513871015, None, 90.8934236320154, None, None, None, 106.636996933038, None, 100.492428805036, None, None, 109.381721299029, None, 88.5001043060297, None, None]"
CCC(CC)C(=O)CC#N,"[None, 77.0750479429827, None, None, 85.0651200399988, None, 74.4370001070086, None, None, None, None, None, None, None, 86.1268652679934, None, None, None, None, None, 88.230902944996, None]"
CC[C@H](C)C(=O)CC#N,"[88.0175498849996, None, None, None, None, 74.2619250959869, None, None, 99.6729020510002, None, None, 95.1705249760247, None, None, 99.0121350740277, None, None, 87.9328361699995, None]"
CC/C=C/COC(C)=O,"[75.8733682080204, 100.151691417897, None, 99.0937112440358, 79.407498896015, 100.723979625986, 94.4903052200299, None, 100.49054627804, None, None, 83.5233304270391, None, 106.73928090003, 108.412847403014, 82.6567404980155, None, 97.2984079950384, None, None]"
C/C=C/CCCCC(=O)O,"[101.316975631023, None, 99.2957691419893, 74.2769853119489, 88.5848180209942, 85.4039748999994, 95.3035568840098, None, 111.366532265976, 86.6803282060228, None, None, 107.078763268993, 106.229743591997, 83.3011922409936, None, 97.6899736110129, None, 96.8547591320171, None, 91.9488937700258, None, 111.946978091008]"
CC(=O)OCC(C)(C)O,"[95.5181649620387, None, 100.305431123008, 96.2103073890034, 85.8363286010135, None, None, 98.2528491840186, 97.6058874050112, None, None, 99.749458149021, None, None, None, None, None, None, None, None]"
C1=NC=C2CN=CC=C12,"[None, None, None, None, None, None, None, None, None, None, 110.295374403005, 114.363515250007, 47.0600374550008, None, 101.923776834024, 111.146904115995]"
OCC#CC1CCCCC1,"[None, 119.165214118011, None, 123.360111782978, None, None, None, None, None, None, None, 82.137790555006, None, 85.4736283990019, None, None, None, None, 97.6008673329882, None, None, None, None, None]"
CCCCC[C@@H]1O[C@@H]1C=O,"[89.6377781229753, 87.7458384879723, 88.4831615630012, 86.3609261249732, None, None, None, None, None, None, 100.483643679022, None, None, 97.0009687290047, None, 97.3090756480115, None, 97.452147700007, None, 95.7013975900041, None, None, None, 89.0058765600369]"
CC(=O)CCC(C)(C)O,"[None, None, 84.9345981679717, 85.8953144470073, 86.1343953760101, 84.0165525010066, None, 99.0617082850096, 95.2477085830082, None, None, 89.4739982740321, None, 97.1603560150303, None, None, None, None, None, None, None, 109.364151047002]"
CNC[C@H](C)CO,"[83.3865334649922, 85.9756355990185, None, None, None, 98.5408758150048, 93.0363668670268, None, None, 93.4567978970354, 90.9931975630132, None, None, 99.7877361980314, None, None, 91.5466605010426, None, 105.303540308016]"
CN[C@H](C)C[C@H](C)O,"[83.1819655310093, None, None, None, None, None, None, 91.8685726180146, None, None, 94.265029489028, None, 100.218207372015, None, None, 99.3704427130148, None, None, 101.272422492028, None, None, 106.71104299503]"
CN(C)/C=C(/C=O)N(C)C,"[60.7183983490807, None, 98.7736816540947, None, 95.4767493680719, None, 92.036745030125, 65.661914251084, None, 90.2257540561316, None, None, None, None, None, 105.243299444133, 86.9156440811064, 91.1450547411291, None, None, None, None, None]"
O=c1c(C2CC2)c1C1CC1,"[None, None, 99.6195637859922, None, None, None, None, None, None, None, None, None, 97.959174972011, None, None, None, None, None, None, None, None, None]"
CN1CCN(C(N)=O)CC1,"[79.9609618340445, None, None, None, 88.8006811169843, 92.9792635480283, None, None, None, None, 89.0102691230615, None, None, 88.2007825130364, None, 89.6898613699865, None, 103.103493754042, None, None, None, None, None]"
ONc1ccncc1,"[58.8848170510017, 87.0555785879672, None, None, None, None, None, None, 70.9505601030006, 83.5296055170233, 113.016253427019, 105.819352705998, None, None]"
CC[C@H](O)CNC,"[90.2746997580437, None, None, None, 86.3295506750167, 82.8305604910047, 100.293508452039, None, None, 98.7266184790352, None, None, 105.054419235039, 92.4967091270338, None, 93.0922151680284, 92.3737173630233, None, None]"
CNC[C@H](O)C(C)C,"[82.6416802819822, 85.4303302780042, None, None, None, 88.6350187410458, None, 92.4358407540448, None, None, 92.9071000130321, 91.2416911270278, None, None, 105.04375158203, 96.3006686850249, None, None, None, None, None, None]"
COCCN=C=O,"[85.8815092489708, 88.0909684379926, 81.0070193370073, 95.056318337992, None, None, 96.0584502109944, None, None, 96.5861852800175, None, 93.6965063350009, None]"
CC(=O)c1ccnc(N)c1,"[None, None, 95.0952238960008, None, None, None, None, 107.597085703004, None, None, 95.1849576830239, None, None, 111.989648703007, 106.342695212032, 96.9369628110236, None, 111.083525707012]"
N#Cc1ccnc(N)c1,"[None, None, None, None, None, None, 109.051651565006, None, None, 115.46416603601, 106.484512246031, 99.1834450310232, None, 114.031562989024]"
N#CC[C@@H]1CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 92.683079300027, None, None, 98.9412265570284, None, 97.9955704940261, None, 97.5111335460364, None, 90.4962104350195, None]"
COC(OC)[C@@H]1CCCO1,"[None, 89.4928235440203, None, None, None, None, None, None, None, None, None, None, None, 94.9163838310243, None, None, None, None, 97.7464494210487, None, 97.7910025600432, None, 93.3181184080288, None]"
CCCCC=C=C(C)C,"[89.0184267400052, 87.8606726349677, 76.2366959189949, None, None, None, None, None, 99.8015413960322, None, None, 96.9457479370014, None, 97.39441687201, None, 86.0810571110021, None, None, 89.8185007150184, None, None, None, None, None]"
CCC=C=C(C)CC,"[77.5952529039891, None, None, None, None, None, 78.3275559069951, 100.374457113012, None, None, 85.0682575850266, None, None, 89.1332608870006, None, None, None, None, 99.7413005320059, None, None]"
C[C@@H]1CCC[C@H](N)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.7525956940131, None, None, None, 96.6501911980342, None, 96.9664557340204, None, 97.7426843670225, None, None, 98.8094496670044, None, None, None, None, None]"
CN[C@@H]1CCC[C@H](C)[C@@H]1C,"[82.612187359021, None, None, None, None, None, None, None, None, None, 91.2598888880176, None, None, 94.1137998200174, None, 97.8349281900036, None, 97.0197939990285, None, 96.8597792040044, None, None, 99.7231027710162, None, None, None, None, None, None]"
C=CCC(=C)C[C@H](C)O,"[None, 87.1384097760077, 83.461834545016, None, 99.6559593080074, None, None, None, 109.592564323031, None, 106.21656590303, 76.5303701310381, None, 111.992786248035, None, 87.2915219720135, None, None, 101.493305660041, None, None, 105.213806521029]"
C[C@@H]1CCNC(=O)O1,"[None, None, None, None, None, None, None, None, 101.958917338007, None, None, None, 99.1740323960113, None, 90.4058491390336, None, 109.25810202602]"
NCC1(O)CCCC1,"[90.0745243870497, 80.5790581990177, 98.1279748930128, None, None, None, None, None, 99.0591982490159, None, 92.5902079680475, None, 104.546764454037, None, None, None, None, None, None, None, None]"
C=CC1=C(C=C)CC1,"[None, 118.459266492974, None, None, None, None, None, None, 110.699490199019, None, None, None, None, None, 87.8801254139899, None, None, None]"
CC(=O)Nn1cccc1C,"[91.628236671015, None, 79.3905561529508, None, None, None, None, None, 114.945216093, None, 99.4921794589928, None, None, 92.8186212440058, 119.062302641986, 117.465919745985, 117.396893756017, 89.1815790799857, None, None]"
C(NC[C@@H]1CO1)[C@@H]1CO1,"[82.885781283008, None, None, None, None, None, None, None, None, None, 88.6789443710063, None, 94.7638991440169, None, None, None, 103.03948783599, None, None, None, None]"
On1ccnc2ncnc1-2,"[61.1356918339903, None, None, None, None, None, None, None, None, None, None, 89.5141588500021, 118.223323108999, 109.238649246997, 112.693086292015]"
CC[C@H](C)CCN,"[88.043277754006, None, None, None, 79.7595314449823, None, 98.1813131580208, None, None, 95.9040829970274, None, None, 98.7611314740194, None, None, 96.1255936740032, None, 89.4595655669972, None, 98.1248373480207, None]"
CC(C)(C)Cc1cnc[nH]1,"[86.1369054119681, None, None, 73.2183776289821, 111.267385844012, None, None, None, None, None, 99.581913246016, None, None, None, None, None, None, None, None, 89.5298465749981, None, 115.513111737993, 115.102720851995, 93.5509242470117]"
CC1(C)C(=O)OO[C@]1(C)O,"[84.2110802910505, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.654575473026, None, None, 107.309059072018]"
C#CCNCC=C,"[None, 115.068207857011, 72.0242280020007, 69.6271436220246, 92.1766795370214, None, 131.67523354203, 78.6011498310177, None, 95.3079494469631, 77.3229139980347, None, 107.219325285031, 109.649040133031, None]"
C#CCNCCC,"[None, 115.076992982989, 71.3220454309901, 83.3488829249802, 80.7980588399642, 89.4532904770131, 131.639465529013, 78.3589313569872, None, 94.3447231320051, 90.5928468209895, None, 97.2532273470098, None, 100.161731562015, None, None]"
CN(CCO)C(=O)CC#N,"[93.4680930590425, None, 81.9752657239883, 97.7935125960012, 95.3123420100233, None, 78.2917878939784, None, None, 92.7533603080279, None, None, 93.9839054570243, None, 91.077911278049, None, 106.904943276004, 92.7815982130279, None]"
CC(C)=CCCCO,"[97.7408018399916, None, None, 97.9114842880244, 73.232810336017, 86.2680547930293, 95.1353844720064, 87.2256335270372, None, None, None, None, None, 106.332655068022, 80.9530535630366, None, 96.6495636890358, None, 92.1465591050261, None, 103.273548693041]"
CCC1(CC)C(=O)NC1=O,"[89.6446807220292, None, None, None, None, None, None, None, None, None, 99.9006878180315, None, None, 96.7637703270328, None, None, None, None, None, None, 109.614527138012]"
CC(C)(O)CNN,"[82.2419570490283, None, 96.2159549699891, 76.2040654510059, 66.9401500839957, 63.0521043200385, None, None, None, None, None, None, 99.194112684032, 89.5687521330069, None, 75.0456838370413, 75.4868226640333, None]"
NCCn1cnnc1,"[87.6604972640094, 77.6686714569821, 91.1249744529658, None, None, None, None, None, 98.874710603018, None, 88.636273759007, None, 92.6397811789936, None, 117.207386037996, None]"
C=CC(=O)NCC(=O)OC,"[None, 100.146671346124, None, None, None, 84.3987054821476, None, 100.371947077126, None, 109.55365876513, None, 108.849593667124, 109.215431414127, 79.3365903791584, None, None, None, None]"
CCC=C=CCO,"[77.8575516659689, None, None, None, None, 83.3752383030207, 100.519411692003, None, None, None, None, None, None, 79.3409829420046, None, 103.415365727004]"
CCCCC/C=C/N(C)C,"[89.1865991520087, 86.9896901429908, 87.8826354499836, 71.4883353159626, 99.3214970109957, None, 95.875217583029, 69.1132137509667, None, None, None, None, 97.0455218679992, None, 96.8930371810275, None, 97.5023484200229, None, 82.2626648460117, None, 107.180419727022, 105.469202684026, None, None, None, None, None, None]"
C[C@H](N)C1(C)CC1,"[None, None, None, 96.945120428003, None, None, None, 100.283468307993, None, None, None, 99.5837957730112, None, 98.0150232730126, None, None, None, None, None, None]"
C[C@H](N)[C@@H]1C[C@@H]1C,"[None, None, None, None, None, None, None, 101.045891742994, None, None, None, 99.7513406760162, None, None, 107.320981743024, None, None, 96.116181039027, None, None]"
CC(C)=CC1(C)CC1,"[97.3555113140013, None, None, 105.56646657903, 83.2196160710212, None, None, None, 87.843102383012, None, None, None, None, None, 105.44723986901, 97.7577445830201, None, None, None, None, None, None]"
COC(=O)C1(N)CC1,"[92.3875225609885, 100.477368589038, None, 96.8409539340163, None, None, None, None, 98.2283763330447, None, None, 96.0189171440229, None, None, None, None, None]"
O=CNC1(C(=O)O)CC1,"[None, 91.8911629419932, None, None, None, 110.261488916983, None, None, None, 92.9616932960013, 104.620183006994, 112.908321879007, None, None, None, None]"
COC(=O)CCNC(C)C,"[93.2152069320033, 101.294385307008, None, 93.7975352839955, 76.9062480220165, 82.8010675679722, 82.8713485760088, 81.9608330170247, None, 98.1951183560573, None, None, 92.8776070899996, None, 89.8228932779716, None, 94.5863140970015, 89.8530137100026, None, None, None, None, None, None]"
C1=CC2=CON=CC2=NC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.359130975014, 110.509354972035, 110.786713950013, 108.316838526006, 60.0369235750178, None]"
C1=c2ncccc2=NCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 104.839183648012, 110.947983762998, None, 54.8160486950014, None]"
CC[C@H](C)[C@H](O)CN,"[87.5619783509727, None, None, None, None, None, 89.0736475320085, 98.9487566650094, None, None, 95.4943196199919, None, None, None, None, None, None, 105.163605801013, 92.0273323950061, None, 98.5797813730135, None]"
CC[C@H](C)[C@H](O)C#N,"[88.6557265380292, None, None, None, None, None, None, 99.083043591027, None, None, 96.6426610900175, None, None, 99.135754347001, None, None, None, 105.332405722015]"
CC[C@H](C)[C@](C)(O)CN,"[87.6171991430117, None, None, None, None, None, None, 89.0617248610386, 98.699635592032, None, None, 95.6857098650081, None, None, 97.9208969230363, None, None, 99.1909751390042, None, None, 105.514383332019, 91.8867703790043, None, 98.1976283920153, None]"
CC[C@H](C)[C@]1(C)CO1,"[89.211699511981, None, None, None, None, None, None, None, 99.7105525910122, None, None, 96.7317673680066, None, None, 99.858644714995, None, None, 98.6011166789954, None, None, 102.790994272011, None]"
CC[C@H](C)CC(C)(C)O,"[88.5038693600202, None, None, None, 81.8058382940237, 83.5440382239869, None, 94.9490142990132, 98.2961473050163, None, None, 94.4840301300101, None, None, 97.5738844460206, None, None, 94.7601340900264, None, None, None, None, None, None, None, 102.57136612203]"
O=C1OC[C@@H]2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 95.0048626000149, None, None, 99.458293973007, None, 97.9315645760093, None, 98.8834957289958, None, 92.4785113660084, None]"
O=C1N=CC=C[C@@H]1CO,"[None, None, None, None, None, None, None, 97.140903236008, None, 100.376967149006, 112.351721396021, 109.856118103008, None, 94.4953252920172, None, 103.082785957023]"
C/C=C/C(=O)NCC(=O)O,"[101.812080232057, None, 102.110774516016, None, 96.5334745240435, None, 85.0983780170219, None, 110.441584000028, 85.5734023300353, None, None, 108.384609498085, 110.030565605067, None, 80.4209259310603, None, None]"
C=CCOC[C@@H]1COCO1,"[None, 96.1318687639874, 71.2912974899964, 86.2253841809587, None, None, None, None, None, None, 109.727478758012, None, 107.311569108012, 80.1354093359964, None, 94.77456679699, None, None, 94.5750189349944, None, 92.5506749010046, None]"
CC[C@H](C)[C@H](C=O)CC,"[87.3768631960121, None, None, None, None, None, None, 87.0825614750417, 99.524182418019, None, None, 94.9176388490211, None, None, 98.7065381910145, None, None, None, 86.6433051750093, 95.2577487270185, None, 99.6252113670136, None, None]"
C=C[C@]1(O)C(=O)CC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 108.95752521503, None, 106.284336875037, 105.695733433025, 89.4714882380384, None, 96.643288599016, None, None, 100.483016170024, None, None]"
CC[C@@H]1C(=O)C(=O)C[C@@H]1C,"[88.8025636440508, None, None, None, None, None, None, None, None, None, 99.0748859740476, None, None, 96.2642731630455, None, None, 88.9092401740312, None, None, 101.148803219019, None, None]"
Cc1cc2nccn2[nH]1,"[111.876069574009, None, None, None, None, None, None, None, None, None, 86.1695358799927, None, None, 119.825353586021, 114.557415531016, None, None]"
CCOC(CNN)OCC,"[None, None, 85.0651200399988, 76.8202792889839, None, 67.2501395300334, None, None, None, None, None, None, None, None, 91.1908628980135, 86.4676026549892, None, 75.5759289420223, 76.8830301890038, None, None, None, None, None, None]"
CONC(=O)c1ccco1,"[60.1115971460433, None, 77.8330788150307, None, 107.64352136903, None, None, None, None, None, 98.1731555410414, None, None, 86.8296753480025, 119.713029475019, 118.764235867132, 118.052013152004]"
CCOC(=O)[C@@H]1CCN1C,"[90.086447057984, None, 99.5555578679755, None, None, None, None, None, 82.1591258610235, None, 101.451890066003, None, None, 96.0597052290269, None, None, 101.569234249028, None, 93.2698002150081, None, 91.9457562249981, None, None]"
C=C(CCCCCC)OC,"[None, 101.265519892974, 78.7071988519996, 88.2503557240182, 87.7357983439976, 87.0643637139807, 89.212327021015, 100.580907574026, 65.7566681100231, 118.853969654012, None, 88.3338144210215, None, 97.5500391040095, None, 97.2162043160319, None, 97.3391960800425, None, 97.0273241070094, None, 100.09521560804, None, None, 97.2839752880392, None, None]"
O=CCC1=CCCCC1,"[None, 71.1576380730128, 92.236920401012, None, None, None, None, None, None, 88.0564554430441, 81.0672602010336, None, 107.854364393032, 84.0083948840272, None, 98.1430351090461, None, 97.5092510190411, None, 84.3729776130342, None]"
Nc1ccncc1C=O,"[115.690696785009, None, None, None, None, None, 106.229116082891, None, None, 105.782957184019, None, 113.369540994019, 106.229116082998, 105.297892726995, None]"
CN1CCC[C@H](N)C1,"[81.7550100650093, None, None, None, None, None, None, None, 91.6646321929944, None, None, 90.766039305016, None, 98.5910765350207, None, 98.1028745330049, None, None, 102.098851845011, None, 92.2438229999946, None]"
CCCN1CCC(N)CC1,"[88.7931510090389, 79.8731105739809, 81.1331486460099, None, None, None, 87.6466920660442, None, None, None, 100.593457753995, None, None, 96.7041569720406, None, 91.7957815740557, None, None, None, None, None, 90.8269076780406, 99.5674805390167, None, None, None, None, None]"
CCN1CCC[C@H](NC)C1,"[81.1256185379932, 80.8394744340023, None, None, None, None, None, 82.7320415780038, None, None, 99.2869840160115, None, None, 90.5056230700314, None, 90.9348392260178, None, 98.395921236014, None, 98.045771214042, None, None, 93.8477360040114, 91.2147082400246, None, None, 91.4751244750092, None]"
N#C[C@H](C(=O)O)C1CC1,"[None, None, None, None, 111.546627348985, None, None, None, None, None, 113.301142513014, 107.373692498998, None, None, None, None]"
C1=c2ncncc2=NCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.913977747989, None, 52.678125532013, None]"
C=C[C@H](O)C[C@H](C)O,"[None, None, None, None, None, None, None, 110.255841336033, None, 107.37118246304, None, 105.559563980012, 99.3246345560235, None, None, 101.364666315009, None, None, 106.399171022033]"
CCOC(=O)COC(C)C,"[90.3255279870224, None, 100.067605212038, None, 87.7866265730119, 80.4780292499874, 87.7439559610127, 88.0294725560409, None, 101.510875912033, None, None, 96.2109348980375, None, 84.8555320340643, None, 95.4547865529847, None, None, None, None, None, None]"
CC1(C)COC(=O)[C@@H]1N,"[87.502992504979, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6457986350096, None, None, 101.271167473996, None]"
Cc1[nH]nc2cn[nH]c12,"[111.987138666978, None, None, None, None, None, None, None, None, None, 84.5656228760115, None, None, 94.3284078980106, None, None]"
CCC1=C(C)[C@@H]1C(=O)OC,"[77.2011772519496, 103.661976763952, None, 105.147290567019, None, None, None, 99.5492827779913, None, None, 101.079149720017, None, None, 84.9847988879876, None, 88.0928509649879, None, None, None, 97.6510680530041, None, None]"
CCC[C@H](C#N)NC(C)C,"[89.5706346600021, 89.8956843220019, None, None, None, None, 85.5407718620107, 83.5942389440385, None, 99.615171223039, None, None, 97.3128407020376, None, 99.161482216043, None, None, 96.9156275050418, 91.0703811700323, None, None, None, None, None, None]"
C/C=C1/[C@@H](C(=O)OC)[C@H]1C,"[99.331537155006, None, None, None, None, 100.029954672026, 92.536242194041, None, None, None, 86.7819846640159, None, None, 104.754469933012, None, 97.9598024810094, None, None, None, 98.228376333009, None, None]"
C1C[C@@H]2N[C@@H]2CN1,"[None, None, None, None, None, None, None, None, 90.7541166340104, None, 93.9857879840196, None, None, 93.5697495169999, None, 89.4997261430028, None, 95.8187417729932]"
CCC(C)(C)OC[C@@H]1CO1,"[89.4206600089884, 83.1882406209577, 85.3123585860167, None, 85.3575392339739, 82.1189652850178, None, None, None, None, None, None, None, 96.2341527310145, None, None, None, None, None, None, None, 90.4516572959893, None, None, 103.262881039997, None]"
OCC(O)(O)CO,"[98.5917040439834, None, None, None, None, None, 109.193468599005, None, None, 112.006591446, None, None, None, None]"
CCC#CCCC(=O)O,"[78.8502709039951, 123.852706347983, None, 123.882826780014, 74.5568543259914, 95.9216532489831, None, 112.304030711998, None, None, None, None, None, 88.1361490860212, None, 93.5446491570276, None, None]"
CN(C)/N=N/N(C)C=N,"[None, None, 48.1293127910477, None, None, 71.5215932929856, 81.1199709570075, None, 89.7413171080349, None, None, None, None, None, 88.2014100220348, None, None, 98.1656254330248, 92.3222616250106]"
CCc1ccc(O)c(C)n1,"[79.2738394789958, 98.3507405879854, None, None, None, None, None, 98.481889969011, None, None, 100.250837839968, None, None, 86.701663511969, None, 111.793238386004, 111.015127225971, 84.7187350720173, 90.8689507810058, None, None]"
CC/C=C(C)/C=C(\C)C=O,"[67.4804353330227, 99.9496335199793, None, 81.7462249390315, 111.071603036042, None, None, 93.2390522739788, None, 100.585300137015, None, None, 74.8091129440322, None, 104.479620991028, 87.971741728044, None, None, 98.0338485430364, 86.2134615100245, None, None, 90.0406389010283]"
C[C@H](CCN)C(=O)CO,"[None, None, 85.2602753390055, 89.8498761650105, None, None, 84.7890160799825, 92.9936962549918, 101.837808100992, None, None, None, 98.5697412290032, None, 90.40898668399, None, 102.04237603501, None, 79.6020266859876, None, 108.073365034015]"
C[C@]1(C#N)CCCN1,"[None, None, None, None, None, None, None, None, 101.75999698501, None, None, 97.2061641720216, None, 96.1908546100168, None, 90.7183486210294, None, 94.8159823910281]"
N#C[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, None, 101.84094564602, None, 98.0420061600158, None, 100.83379370103, None, 92.2795910130113, None, 97.3046830850226]"
CCc1ncc(C)o1,"[78.0821998879725, 110.542612948987, None, None, None, 113.934926602983, None, None, 101.065972031014, None, None, 85.9097471540422, None, 117.037331098997, 87.4126312090288, None, None]"
O=c1[nH]cccc1CO,"[None, None, None, None, None, None, 104.356001718019, 81.0923605610059, None, 95.9141231410378, 111.945723073047, 115.162334207059, 108.314955999047, 71.3433807370432, None, 102.497947569037]"
CC#CCOC[C@@H]1CO1,"[128.210128844004, None, 119.483361181028, 72.6391868219819, None, None, None, None, None, 90.6060245100276, None, None, 83.0639938390217, None, None, None, None, 103.683312070041, None]"
CC(=O)O[C@@H]1CCNC1=O,"[96.1651267409748, None, 99.8096990129759, None, None, None, None, None, None, None, 97.2745626530273, None, None, None, 98.6431597819962, None, 92.3090839360082, None, 108.907952004048]"
OC1(NC2(O)CC2)CC1,"[100.738412333021, None, None, None, None, None, None, None, None, None, None, 93.1053928569952, None, None, None, None, None, None, None, None, None]"
C#CCOCC#CC=C,"[None, 120.835015567004, 74.1414433680057, 70.4931060420141, 119.794605644992, None, None, None, None, 84.3158742940357, None, 80.0406554770216, None, 98.0212983630325, 111.175142021031, None]"
C=NN(C)COCC,"[None, 61.5416901569283, 77.084460577959, None, None, 92.1848371539652, 87.592098782968, 101.078522211018, None, 93.6080275660103, None, None, None, None, 94.0215559970006, None, 101.15256827301, None, None]"
Cc1cocc(O)c1=O,"[117.922746298009, None, None, None, None, 119.064185169017, None, None, None, 91.4726144390155, None, None, 112.06557729203, 114.602596179009, 92.6931194440373]"
Cc1ccnc(CO)c1,"[103.416620745001, None, None, None, None, 97.8750887660092, 87.7627812310008, None, None, 91.093599003045, None, None, 112.864396249046, 106.958909050046, 78.5070234810413, None, 104.207282085038, 112.341053743048]"
CC(=O)CN1C=CC=CC1,"[84.5072645389805, None, None, 56.4343944060175, None, None, None, None, None, None, 94.2694220520169, None, None, 74.5637569250453, None, 107.519274587022, 114.928900859042, 109.69610330802, 110.716432942047, 66.1896493200357, None]"
CC(C)[C@H](C)N=C=O,"[88.3545222179693, None, None, None, None, None, None, None, None, None, 95.7585009090026, None, None, None, None, 100.931685105032, None, None]"
CC(C)(N)CCO,"[82.2068165450457, None, 88.8816297780652, 83.8935607370675, 90.0444039550544, 97.731389205051, None, None, None, None, None, None, 100.557689741014, None, 98.8213723380813, None, 90.5520587360925, None, 105.389509041013]"
C=CC(=O)NC[C@H](O)CO,"[None, 101.065972031014, None, None, None, None, None, None, 98.4567896090387, 109.672257966044, None, 109.032826295018, 108.421632529063, 92.5274570680275, None, None, 106.67088241906, 93.3043132100637, None, 104.755724951044]"
CNCCC(=O)C1CC1,"[83.4285765680287, 82.6498378989973, 75.651857531009, 84.3591724150334, None, None, None, None, None, 91.7280106020128, None, None, 93.7404319650327, 89.9477675690131, None, 90.6085345460213, None, None, None, None, None, None]"
COC(=O)OCC(=O)O,"[94.4859126570053, 105.291617636975, None, 104.976608118986, 87.7878815910088, 92.0543152820093, None, 113.568461346981, 99.0573157220207, None, None, 91.6633771751403, None, 114.389243119049]"
O=C[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, None, 86.3527685080294, None, 106.968949194021, 107.351729684017, 83.1825930400433, None, 97.2130667710399, None, 96.5510447760348, None]"
C#CCCC1(C)OCCO1,"[None, 123.48498607402, 79.4332267650214, 85.8934319200121, 86.1174526330172, None, None, None, None, None, 131.578597156024, 87.3404676740326, None, 99.1050064060073, None, 101.580529411035, None, None, None, None, None, None]"
O=CCc1cccnc1,"[None, 71.8560555899973, 94.5204256519895, None, None, None, None, None, None, None, 82.8518957970222, None, 110.164852531013, 111.969568414987, 106.510867624, 105.238279372003]"
CC[C@H](O)CC(=O)OC,"[90.9680972030052, None, None, None, 97.2864853239615, None, 104.14139363999, 93.3557689479694, 102.026688310014, None, None, 98.5559360310024, None, None, 107.477231484022, 97.2444422209963, None, 98.5433858509984, None, None]"
CCC(=O)OC(=O)C(C)C,"[86.1733009340189, 92.4050928129798, None, 95.8658049480171, 96.0214271800165, None, None, 80.7215027420148, None, None, None, None, 91.1080317100086, None, 85.5263391550115, None, None, None, None, None, None]"
CCOC(=O)OC(=O)CC,"[91.3125996440272, None, None, None, 99.7168276810677, 96.6545837609518, None, 94.4457520809641, 86.6652679900609, 101.752466877065, None, None, 96.8415814430504, None, 91.3251498240668, None, 100.836303737024, None, None]"
CCC/C(=N\O)C(=O)CC,"[89.9283147900265, 76.0170677689786, 99.044765541981, None, 63.656395487011, 92.617190855015, None, None, 84.0303576990075, 99.6628619070256, None, None, 97.3831217100029, None, 87.4120037000304, None, 80.3230345270221, 88.9117502100249, None, None, None, None]"
CCC/C(=N/O)C(C)=O,"[89.8592888000224, 75.9706321029532, None, None, 58.8597166909937, 85.7754602279889, None, None, 99.074885974012, None, None, 96.9752408599983, None, 85.6386632660132, None, 76.9093855670086, 93.5189212879855, None, None]"
CCCC/C(=N/O)C(C)=O,"[88.2183527650277, 88.1725446080007, 76.2574037159782, None, None, 58.9318802259899, 85.7961680250079, None, None, 100.61542056901, None, None, 95.7955239400162, None, 97.0662296650182, None, 85.3876596660049, None, 76.9664888860071, 93.5176662700244, None, None]"
C=C=CCN1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 90.0368738470021, None, None, 80.8212766730126, None, 91.0239455040069, None, 98.6983805739995, None, 97.7502144750035, None, None, None, None, None]"
C=C=CCN(C)C,"[None, None, None, 68.1524974720737, 80.4987370470065, None, 90.1178225080474, None, None, 80.2602836270378, None, 91.7135778950492, None, None, None, None, None]"
O=NN1CC(=O)NC1=O,"[None, 45.096561794, None, None, None, None, None, None, None, 88.1518368110173, None, 123.458630696015]"
CCO/C=C(/C)C=O,"[None, 62.9491928439773, 100.908467271984, None, 106.344577739028, 99.6095236419819, None, 101.734269116004, None, None, None, None, 106.572363506023, 89.0516847170283, None, None, 90.0544440990291]"
C#CCc1cc(CO)co1,"[None, 108.480618374985, 97.8343006810052, None, None, 104.727487046008, 83.5032501389828, None, None, None, 131.636955493019, 76.215360613013, None, 118.883462577009, 84.0479279509988, None, 103.777438420017, 118.014990121026]"
CC(C)(O)C(=O)NN,"[None, None, 91.51716757801, 86.273702374015, None, 83.3739832850238, None, None, None, None, None, None, None, 104.078642740041, 80.621728811017, 83.319390002019, None]"
CN1CCC(=O)C1=O,"[98.2227287519876, None, None, None, None, None, None, None, 90.4560498590496, None, None, None, None, 89.7199818020531, None]"
CN1C[C@H](C(=O)O)C1=O,"[98.3701933670433, None, None, None, None, 112.25320248302, None, None, None, 91.9300685000377, None, None, 97.3454711700266, None, None, 112.845570979022]"
COC1CCCCCC1,"[83.8559101970199, 84.7733283550221, None, None, None, None, None, None, None, 94.7864894680312, None, None, 91.8384521860193, None, None, None, None, None, None, None, None, None, None, None, None]"
COCOC1CCCCC1,"[84.1702922060109, 88.3940552850121, 88.9443806780138, 86.0365039720075, None, None, None, None, None, None, 95.7446957110018, None, None, 95.6009961500079, None, 93.659483304023, None, None, None, None, 97.6793059580042, None, None, None, None, None]"
C[C@@]12CCCC[C@H]1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 98.6663776150446, None, None, 98.208296045024, None, 96.0766479720198, None, 96.6627413780382, None, 97.0982326240444, None, None, 96.1638717230493, None, 94.9433667180275, None, 97.1340006370255, None]"
CCOC(=O)[C@H](C)C(N)=O,"[91.7192254759993, 94.7425638379281, 101.433692305013, None, None, None, None, None, None, 101.611277351993, None, None, 99.0912012080064, None, None, None, None, None, 115.192454639018, None]"
C/C(N)=N\C(C)(C)C,"[None, None, None, 72.5977712280151, 74.2117243760066, None, None, None, None, None, 103.52204225702, None, 98.3614082410298, None, None, None, None, None, None, None, None]"
C=C1CCC(=O)C=C1C,"[None, None, None, None, None, None, None, 101.119310296022, None, 109.740656447014, None, 85.4748834170344, None, 90.9128764110376, None, 111.796375931032, 87.5920987830037, None, None]"
CC(C)N1CC[C@H](O)C1,"[81.8208985100213, None, 78.7624196440029, None, None, None, None, None, None, None, None, None, 90.0632292250426, None, None, None, 89.9954582530353, None, 96.8007933580463, None, None, None, 89.123220743026, None]"
C1=Cn2cccc2CN=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.272156570028, 108.464303141026, 118.346942382008, 117.506080322027, 117.878193159015, 73.4380057790339, None, 97.9146218330164]"
C=COC(=O)/C=C/C=C/C,"[None, 106.456901849958, None, None, 109.072359361989, None, 119.215414837991, None, 103.662604273022, 113.213291253021, None, 111.419870531019, 112.435807601987, 109.313322817987, 108.978233012013, 107.094450993989, 80.5840782710051, None, None]"
CCc1cccnc1N,"[77.6950268350226, 101.992175314994, None, None, None, None, None, 106.54161556503, None, 98.7146958080296, None, None, 86.2084414380371, None, 110.181795274042, 113.243411685017, 106.07914143202, 95.0707510450269, None]"
CNCCCC(C)C,"[82.3436135070214, 82.8738586120024, 79.7043106530147, 87.5669984230314, 85.5784224020226, 87.3636855070453, None, 91.3088345900367, None, None, 92.8537617480241, 89.5003536520369, None, 96.5730075910864, None, 97.2287544960359, None, 95.061338410015, None, None, None, None, None, None]"
c1cc2c(o1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, 117.603344217031, 117.888860812023, 84.2142178360426, None, 97.7169564980161, None, 97.649813035043, None, 88.096616019014, None]"
CC[C@@H]1COC=N1,"[91.0176704140227, None, None, None, None, None, None, 100.240797696029, None, None, 98.0143957640142, None, None, 94.4890502019974, None, 111.739900120925]"
N#Cc1nccn(O)c1=N,"[None, None, None, None, None, None, 53.2667289739894, None, None, None, 112.058047184013, 124.747534182007, 82.5117859190248, None]"
CC(C)N=C(N)N,"[77.2382002829632, None, 80.8187666369832, None, 97.2425596940011, None, None, None, None, 88.0219424479886, None, None, None, 97.490425748946, None, None, None]"
ON1Cc2ccccc2C1,"[59.196689023999, None, None, None, None, None, None, None, None, None, None, 68.0972766800348, 81.640803427048, None, 111.079760653022, 111.172631985037, None, None, None, None]"
O=C1NCCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 109.39929155102, 93.0319743040022, None, 98.4454944470316, None, 97.3184882830234, None, 97.7357817680043, None, None, 108.813825654]"
CCOc1cnc(=O)[nH]c1,"[89.2186021109635, 61.7450030729857, 102.446491831025, None, None, None, None, None, None, None, 101.732386589008, None, None, 94.718718496024, None, 102.477239771983, 91.7305206380064, 114.376692939009]"
C#CC1(N)CCCC1,"[None, 114.898152917977, 73.3739998610172, None, None, None, None, None, 130.898377400029, 100.208794737003, None, None, None, None, None, None, None, None, None]"
CCn1cnc(N)n1,"[None, 80.8432394879928, None, None, None, 114.423756113961, None, None, 101.744309260014, None, None, None, None, 116.423627297013, 95.7905038680288, None]"
C=C1CCNCC1,"[None, None, None, None, None, None, None, 110.776046297004, None, 86.7562567950095, None, 94.4369669550219, None, 94.6754203750262, None, None, None, None]"
CN(C)C(=O)/C=C/OC=O,"[87.6266117780592, None, None, None, 97.0549345030111, None, 106.620054189974, 77.3900574610078, None, 91.3019319910541, None, None, None, None, None, 107.322236761056, 111.961410798043, 98.9136161610268]"
C=CCCC(=C)C(C)=O,"[None, 99.6641169249868, 63.5616416279649, None, None, 93.2221095309859, 84.9565609830232, None, 109.754461645015, None, 105.605999646002, 84.6930072030109, None, 88.9104951919924, None, 108.637495625017, None, 95.0763986260126, None, None]"
C=C=CCC(=C)C(C)=O,"[None, None, None, None, None, 92.9403579899838, 85.3864046480081, None, None, None, None, 79.792789422041, None, 108.747937209024, None, 95.4566690800156, None, None]"
CC(=O)C1CC(C)C1,"[84.7507380309722, None, 84.3817627389763, None, None, 90.4071041569591, None, None, 95.0249428879999, None, None, None, None, None, None, 99.5919533899906, None, None, None, None]"
C#CC1CC(C(C)=O)C1,"[None, 124.948337061999, None, None, 83.9845495420161, 85.18560176798, None, None, None, None, 87.3348200930469, None, None, 89.0880802390434, 95.028707942026, None, None, None, None]"
C#CCCC(=C)C(C)=O,"[None, 125.260209034996, 67.5406761969776, None, None, 93.788750157982, 85.4046024089978, None, None, 88.811348769993, None, 89.3899120679947, None, 108.778057641019, None, 95.5947210600238, None, None]"
CCCC(=O)C1CCC1,"[88.5609726790187, 82.0775496909797, 82.885781283008, None, 83.9688618169844, None, None, None, None, 99.3673051680227, None, None, None, None, 89.3478689650295, None, 87.8004317710128, None, None, 99.2267431520209, None, None, None]"
C[C@@H]1CC(=O)CC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 102.064966358989, None, None, None, 90.7823545390105, None, 88.9908163440036, None, None, 99.9910491140174, None, None]"
CC(C)(C)C(=O)NN,"[79.9722569959803, None, None, 85.6348982120227, None, 80.6618893870226, 80.2194955420338, 99.5706180840088, None, None, None, None, None, None, None, None, 80.2282806680116, 86.7518642320206, None]"
C=C1C=CC1=O,"[None, None, None, None, None, None, 109.254964481028, None, 114.238013450038, None]"
C[C@H](N)CC1C=CC=C1,"[None, None, None, 69.594513154, None, None, None, None, None, 100.283468308028, None, None, None, 98.3639182770235, None, 97.9717251520149, None, 76.0164402600159, None, None, None, None]"
Cc1oncc1C(=O)O,"[115.796118296992, None, None, None, None, 117.649152374022, None, 111.597455577999, None, 89.7682999950025, None, None, None, 114.749433284995]"
CCCONC(C)=O,"[90.3644335449598, 87.6987753129841, 62.8211810079795, 63.6683181579809, 77.6824766549829, 88.7260075459588, None, None, None, None, 97.2613849639892, None, 95.1416595619906, None, 87.0555785880028, 97.2337745679876, None, None]"
C=CCONC(=O)CC,"[None, 98.274184490036, 48.0471091120056, 62.9755482219821, 78.740456828987, None, 87.96483912899, 86.7060560749936, 110.437818946037, None, 107.632853716021, 82.0781772000138, None, 87.8901655580359, 92.0041145620291, None, 100.450385702035, None, None]"
C=CCONC(C)=O,"[None, 98.3444654980369, 48.3665111930195, 63.2616923260088, 78.3055930919792, 89.4363477339845, None, 109.909456368016, None, 107.658581585027, 82.17857864001, None, 87.8619276530358, 97.3473536970219, None, None]"
C[C@@H]1CC12CCCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 96.3546344590313, None, None, None, 106.928788618015, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1CCC1(C)C,"[92.0198022869895, 100.841951318009, None, None, None, None, None, 89.2819805199819, None, None, None, None, None, None, 99.7764410360242, None, 99.6942373570177, None, None, None, None, None, None, None]"
CC1(C)CC[C@@H]1C(=O)O,"[89.2248772009834, None, None, None, None, None, None, 111.398535225002, None, None, None, None, None, None, None, 99.7187102079916, None, 99.8448395170299, None, None, 111.15506173301]"
N#Cc1ccncn1,"[None, None, None, None, None, None, None, None, 115.102720852031, 106.477609647013, 108.182551600024]"
NN1C(=O)NC(=O)[C@@H]1O,"[80.241458357014, None, None, None, None, None, None, None, None, 83.9161510610104, None, 119.590665220007, None, 105.303540308016]"
N[C@@H]1CCCCCNC1,"[None, None, None, None, None, None, None, None, None, 100.021797055011, None, None, 94.4595572790362, None, 93.811340482032, None, 95.3857605630163, None, 95.2514736370343, None, 87.2275160540324, None, 93.1317482350356, 93.8634237290075, None]"
NC[C@@H]1CCCCCN1,"[88.514537013029, None, None, None, None, None, None, None, None, None, None, 93.3124708270431, None, None, None, None, 94.7224835500144, None, 96.603128023046, None, 95.4660817150275, None, 87.7834890280199, None, 94.873713219025]"
OCc1ncccn1,"[88.268553485008, 99.8109540310084, None, None, None, None, None, None, 107.260113370035, 78.5540866560295, None, 105.547641309042, 114.336532363039, None]"
C#C[C@](C)(O)COC,"[None, None, None, None, None, 87.9202859899955, 85.1033980889735, 131.242252332017, 102.671767561991, None, None, 105.944854506002, 95.5934660419913, None, 95.9749915139911, None, None]"
Cn1cc(/C=N/O)cn1,"[92.3712073270297, None, None, None, None, 63.9011239969995, None, None, None, 93.3413362410059, None, None, 118.223950618033, None, 91.7976641010153, 115.508091666042]"
c1ncc2ocnc2n1,"[None, None, None, None, None, None, None, None, None, None, 108.139253478991, 106.366540554008, 116.551639133011]"
C[C@H](CO)CCCO,"[None, None, 95.2138230969867, None, 87.1346447219816, 84.9829163609923, 94.2286339669772, 99.4288010500102, None, None, None, 89.3641841989883, None, 102.888258167015, 92.4941990910045, None, 93.1737913380008, None, 89.4752532919933, None, 101.166373471011]"
C=C1CCC[C@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 110.226348413001, None, 82.1961488920013, None, 96.8660542940243, None, 97.5720019190254, None, None, 100.88399442101, None, None]"
CC(C)C(=O)C#N,"[77.9843084840056, None, None, None, None, None, None, None, None, 82.3705963939889, None, None, None]"
CC(C)(O)[C@@H]1COC(=O)C1,"[85.6989041300038, None, 97.3737090750267, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.624575570019, None, 96.6539562520247, None, 95.091458842046, None]"
CC(C)CNC1CCCC1,"[88.0407677179767, None, 78.8421132870157, 82.6674081509886, 79.2205012140235, None, None, None, None, None, None, None, None, 96.0528026300087, None, None, None, None, None, 92.0863182410355, 88.1719170990379, None, None, None, None, None, None, None, None]"
CC1=C(O)CCC1,"[108.626200462974, None, 114.602596179009, None, None, None, None, 84.4125106800414, None, None, 74.6497256580066, 85.104653107006, None, 95.3995657610171, None, None, None]"
C/C(CCO)=N\O,"[None, 97.1170578939969, 73.321916614006, 94.8693206560004, None, 63.070929589991, 87.4151412450224, None, None, 86.0120311210336, None, 93.1681437570151, None, 102.689965323016, 82.5224535720336]"
CCCC1=CCCO1,"[90.0349913200425, 75.3387305400148, 107.860639483017, None, None, None, None, None, 100.137258711041, None, None, 97.6008673330239, None, 85.6512134460172, None, 116.823978039037, 81.7562650830418, None, 92.2751984500224, None]"
CCCc1ccoc1,"[89.4959610891193, 77.8337063240648, 108.379589426098, None, None, None, None, None, 100.111530842106, None, None, 97.0298341431101, None, 88.5013593240979, None, 117.920863771121, 117.489765088104, 117.969809473104]"
CC(C)=CC[C@H](C)CO,"[97.8706962030203, None, None, 98.1756655769638, None, None, None, 94.8649280929758, 87.3059546790128, None, None, None, None, None, 105.696360941988, 80.961211180016, None, None, 99.4677066079833, None, None, 92.2576281979954, None, None]"
COC(OC)[C@H](C)O,"[None, 88.3080865519795, None, None, None, None, None, None, None, None, 94.8065697560162, None, None, None, None, 101.033969072024, None, None, 104.749449861024]"
Nc1ccc2c(c1)CCO2,"[104.246815152009, None, None, None, None, None, None, None, None, None, None, 87.7037953850071, None, 111.775040625014, 113.070846710024, 111.891129790007, 84.1840974040117, None, 92.5544399550308, None]"
C[C@](O)(CO)[C@H](O)CO,"[None, None, None, 98.3570156779696, None, None, None, 98.5038527839912, 102.923398670998, None, None, 107.493546718016, 93.3639265649845, None, 104.669128709013, None, 106.008860424019, 93.461817968987, None, 105.481752863995]"
N#CCC1(CO)COC1,"[None, None, 85.54328189804, 90.1874760070142, 95.7214778779891, None, None, None, None, 92.1346364340206, None, 94.0843068970205, None, 104.123823387999, None, None, None, None]"
O=C1[C@@H]2C=C[C@@H]1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.267385844012, None, None, 33.6357374180076, None, 91.4060984850051, None, None, None, None, None]"
CC1(C)CC(=O)NN1,"[85.0776702200385, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.2636456540114, None, 79.6716801850258, 76.7694510600409]"
CCC/C=C/CCC#N,"[89.711824185038, 74.2688276949695, 100.341826645024, None, 101.251714695045, 69.1194888410222, None, None, 99.8561346790013, None, None, 97.3548838050028, None, 84.0975011620163, None, 106.294377019012, 107.18104723602, 85.4786484710249, None, 92.1578542670333, None]"
OCCNN1CCCC1,"[97.3197433009132, 78.4373699820032, 62.8751467820216, 56.495890288005, None, None, None, None, None, 103.916745418022, 92.5117693430315, None, 88.8577844360184, None, 78.1518533870106, 87.769683830019, None, 96.0860606070317, None, None, None, None, None]"
O=C1CC2CC(=O)OC2O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 100.13976874707, None, None, None]"
CN(CCO)C1CCCC1,"[78.2114667420028, 81.2661805539951, 80.8018238939903, 97.3856317459965, 75.6405623690018, None, None, None, None, None, 92.3492445120138, None, None, 91.8415897310114, None, 91.8867703790043, None, None, 90.1761808450071, None, None, None, None, None, None, None, None]"
OCCNc1cn[nH]c1,"[None, None, 73.1870021789899, 102.952891593994, None, None, None, None, None, 103.530199874035, 93.0401319210173, None, 91.0509283910101, None, 83.3363327450119, 115.103975870028, 91.199648024027, 112.764622318013]"
C[C@H](CC#N)NCCO,"[None, None, None, None, None, 85.46421576399, 81.062867638009, 97.3034280669901, 101.554174032995, None, None, None, 92.2475880539851, None, 94.0667366449936, 89.5066287419854, None, 92.8311714240098, None, 104.446363014005]"
CN1CC[C@H](NCCO)C1,"[79.1426900980059, None, None, None, None, 85.9291999329931, 81.5667573650209, 97.7853549789861, None, None, 91.4462590610107, None, None, 89.9032144300185, None, 97.4032019980235, None, None, 93.4888008560259, 90.0299712480195, None, 92.6843343180238, None, 104.517899040003, 88.9776386550012, None]"
OCCN[C@@H]1CCOC1,"[97.4653253890094, 81.4694934700168, 85.4730008900034, None, None, None, None, None, None, 103.91360787303, 92.6058956930079, None, 89.8724664890248, None, 92.8073260820343, None, 96.6150506940159, None, 92.2193501490207, None, 91.6746723370048, None]"
CN(C)NCCO,"[63.5591315920425, None, 62.834986206016, 68.3683605680281, 82.3636937950063, 98.636884692012, 93.8784839450051, None, None, None, None, None, 80.6123161760051, 92.8010509920145, None, 93.6030074940229, None, 105.422139508967]"
OCCN[C@@H]1CC=CCC1,"[97.6385178730001, 80.6148262119988, 85.6355257210212, None, None, None, None, None, None, None, 104.852361337014, 92.7326525110089, None, 90.7754519400279, None, 93.7140765870279, None, 83.8220247110341, None, 108.08528770502, 108.396532169019, 83.5823162730329, None, 97.4596778080236, None]"
C[C@H](CO)NCCO,"[None, None, 96.5692425369889, None, 84.8210190390087, 80.5978834690059, 96.5541823209912, 100.614793060012, None, None, None, 92.396307687002, None, 105.048144145019, 93.5904573140189, 88.8791197420002, None, 92.8970598690218, None, None]"
OCCN[C@@H]1CC[C@@H]2C[C@@H]21,"[98.3814885289791, 81.1852318929854, 86.3665737059946, None, None, None, None, None, None, None, None, 105.502460661014, 92.465333677006, None, 91.3803706159987, None, 94.2656569979907, None, 96.2184650060184, None, 95.7873663230011, None, None, 105.561446507007, None, None]"
C[C@@H]1CC[C@H](NCCO)C1,"[None, None, None, None, None, 85.9957158870035, 81.3716020660143, 98.0031006019714, None, None, 100.205657192011, None, None, None, 95.2263732769907, None, 95.1523272149993, None, None, 93.0294642680085, 91.8522573840201, None, None, None, 105.036848983012, 96.0540576480055, None]"
C[C@H](NCCO)C1CC1,"[None, None, 85.9291999330288, 81.0703977460257, 97.766529708998, None, None, None, None, 100.083920446033, None, None, None, 94.3403305690162, 91.235416037008, None, 92.6786867370024, None, 104.37984706003, 104.971588047034, None, None, None, None]"
NC(=O)c1ccc(C=O)o1,"[None, None, 107.714429885993, None, None, None, 104.792120473024, None, None, None, None, None, 119.94269776901, 119.602587891013, 90.487425309006]"
COC1(C)CCC1,"[None, 87.8223945860287, 87.1459398839887, None, None, None, None, 94.1859633550136, None, None, 101.191473831019, None, None, None, None, 98.793761942044, None, None, None]"
CN(C)CC1(CO)COC1,"[80.2885215320379, None, 82.619717467002, 86.0986273630647, 90.5100156330203, 98.0934618980286, None, None, None, None, 93.2108143690144, None, None, None, None, None, 91.874220199036, None, 92.4979641450663, None, 108.404689785999, None, None, None, None]"
C1OC[C@@H]2C[C@@H]3O[C@@H]3C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.1016278030404, None, 93.255995017043, None, None, 94.2462042190398, None, None, None, 94.2480867460351, None, None]"
C/C=C/C=C(\C)C(=O)OC,"[103.296139016984, None, 116.556659204998, None, 103.087806029011, None, None, None, 92.6912369170064, 79.8624429210079, None, None, 107.59896823, 106.881097933993, None, 84.280106281019, None, None, None, None, None]"
C#CC[C@H](CC)C(=O)OC,"[None, 124.478960329971, None, None, 90.5426461009736, None, None, 100.844461354003, 94.3773535999941, 131.709119028016, 88.8000536080215, None, None, 98.5747613010262, None, 100.349356753005, None, None, 98.3011673770036, None, None]"
C=C[C@H](CC)C(=O)OCC,"[None, None, None, 90.614182127007, None, None, 100.621068149996, None, 90.2671696500271, 109.590054287002, None, 107.501076826033, None, 98.2377889680209, None, 100.38575227502, None, None, 96.1764219030176, None, 101.494560678002, None, None]"
COC(=O)[C@H](C)CO,"[None, 103.247193315, None, None, None, None, 98.4906750950245, 98.4793799330173, None, None, None, 103.154949492019, None, None, 96.823383682025, None, 105.350603483005]"
CCC[C@H](CO)C(=O)OC,"[88.7460878340151, 90.1661407009968, None, None, 97.2400496580074, None, None, 103.154949492019, None, 99.6609793800304, None, None, 96.7223547330304, None, 99.6879622670336, None, None, 95.9404785190426, None, 104.507858896028, 98.486910041034, None, None]"
CC(C)=C1C(=O)CC[C@@H]1C,"[96.7148246250137, None, None, None, None, None, None, None, None, None, 83.0257157900471, None, None, None, None, None, 89.4539179860471, None, 96.5968529330262, None, None, 99.8492320800188, None, None]"
CC(=O)CCCN(C)C,"[85.5125339570463, None, 85.4184076069986, 84.0222000819924, 81.4726310150445, 80.7553882280006, 78.8753712640388, None, 94.8272775530352, None, None, 90.8538905650082, None, 96.8585241860433, None, 91.8503748570249, None, 91.2912643380097, None, None, None, None, None]"
Nc1ccc(NO)cc1,"[104.849851301021, None, None, None, 84.7225001260078, 48.8396529790021, None, None, None, 88.1242264150157, None, 111.495799120042, 111.491406557017, 77.327934070022, 67.3003402500137, None, None]"
Nc1ccccc1NO,"[107.062448035034, None, None, None, None, None, 86.7493541960269, 46.6408614430247, None, None, None, 111.618790884016, 111.50646677305, 111.563570092049, 113.011860864031, 80.8695948660333, 70.6838687780319]"
CCc1cn[nH]c1N,"[None, None, None, None, None, None, 110.694470127032, None, 99.1903476300058, None, None, None, None, 114.398655753989, 89.5204339400219, 82.4923331400026, None]"
CC[C@H](C#N)C=O,"[91.7455808540397, None, None, None, None, None, 100.63801089306, None, None, 98.9016934900925, None, None, 89.8517586920771]"
C1=NOc2cccn2C1,"[None, None, None, None, None, None, None, None, None, None, 107.037975184025, 119.459515839017, 117.61777692403, 118.890992685026, 75.6468374590216, None]"
N[C@@H]1N=CC=CN1O,"[None, None, None, None, None, None, 52.8343752730109, None, 101.98213517102, None, None, 101.428044724028, 115.727719816022, 108.453635488018, 72.3580627900139]"
C=CCc1cnccn1,"[None, 89.3127284609756, 85.4560581470106, None, None, None, None, None, None, 109.593819341028, None, 106.451254269008, 77.033632349016, None, 106.473844593022, 107.159084421004, 106.53534047501]"
C=CC(=O)COC,"[None, 93.8326757880495, None, None, 77.2425928460234, 84.3397196360468, 110.053155929046, None, 104.790237946028, 80.9486610000477, None, 95.981894113045, None, None]"
NC(=O)/C=C/[C@@H]1CCCN1,"[None, None, 100.063212649049, None, None, None, None, None, None, None, 112.869416321033, None, 109.890631098028, 109.807799910023, None, 96.2492129470478, None, 96.4349556110426, None, 89.5279640480385, None, 93.9713552770204]"
CC[C@]1(C)NC=CCN1,"[90.6957582970151, None, None, None, None, None, None, None, None, 99.0196651820087, None, None, 97.8782263110013, None, 101.524681109998, None, None, 85.2326649430039, 108.37205931801, 111.713544743027, 77.0932457040081, None, 95.568365682019]"
CC(=O)NC1=NNC(=O)C1,"[90.4861702909735, None, 82.0442917139567, 116.429274877999, None, None, None, None, None, None, 97.011008873015, None, None, None, 94.1451752700095, 78.7034337980091, None]"
CN(C)CCCC(C)(C)O,"[80.416533368, None, 83.0539536949758, 82.419542096008, 91.4035884489758, 87.5651158960005, 82.848130742996, None, 100.594085262993, 93.0652322809896, None, None, None, None, None, 92.7759506320065, None, 94.8103348100067, None, 97.4013194709926, None, None, None, None, None, None, None, 107.753335444002]"
Cc1cncc(C)c1N,"[105.183058580071, None, None, None, None, None, None, 108.907952004119, None, 90.2652871231031, None, None, 105.749071698104, None, None, None, None, 96.2987861581367, None]"
CCC1CC(=O)OC(=O)C1,"[89.787752773989, None, None, None, None, None, None, None, None, None, None, None, None, 97.338568571044, None, None, None, None, None, None]"
C=C(C)[C@@H]1CC(=O)O1,"[None, 100.624833203951, None, None, None, None, None, None, 110.282824223001, None, 88.725380036996, None, None, None, 98.8809856930021, None]"
COC1=CCC(C)=C(C)C1,"[62.2859158310111, 102.172270398039, None, None, None, 99.581913246016, None, 99.6408990920097, None, None, 96.9733583330387, None, None, 115.727719816058, 74.3089882710108, None, None, None, None, None, None, None, None, None]"
O[C@@H]1C[C@@H]2C=CCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 103.453643776014, None, 97.4621878440173, None, None, 107.661091621021, 108.163098821002, 82.5726542920138, None, 97.8048077580083, None, None]"
C=C[C@@H]1CCC[C@@H](O)C1,"[None, None, None, None, None, None, None, None, None, 109.647785114999, None, 105.929166781006, None, 99.1633647430026, None, 97.160983523993, None, 98.2547317110138, None, None, 103.510119586014, 98.5220505450166, None]"
NC(=O)CCn1ccnc1,"[None, None, 87.5494281710044, None, 83.7166031989792, None, None, None, None, None, 113.165600568999, None, 94.6227096190167, None, 93.8966817059949, None, 117.359870725003, 115.354351961002, 115.414592824992]"
O=C1C[C@H]2C=CO[C@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 89.3804994330185, None, None, 116.96956012699, 114.136984501008, None, 90.8363203130169, None]"
NCCN1C=CNC1,"[88.281731174046, None, 55.5521167519979, None, None, None, None, None, 98.7881143610226, None, 88.8646870350367, None, 88.6827094250324, None, 99.1307342750136, 100.48050613403, 67.5569914310078, 80.1423119350146, None]"
CC(C)OC1CCNCC1,"[84.888790011016, None, 85.5338692630281, 86.4619550740391, None, None, None, None, None, None, None, None, None, 91.7964090830184, None, None, None, 93.6870937000247, None, None, None, None, 94.5869416060356, None, None, None, None]"
C=C[C@@H]1CCOC1=O,"[None, None, None, None, None, None, None, None, 109.120050046012, None, 107.154064349017, None, 97.8775988020029, None, 95.9938167840149, None]"
CC#C/C=C/C=C/[C@H](C)O,"[120.476080418983, None, 138.998263572018, None, None, None, None, None, None, 84.9942115230352, None, None, 99.9201405970181, None, None, 109.81533001804, None, None, None, None, 104.75509744201]"
C#C/C=C/C=C/[C@H](O)CC,"[None, 138.926727545984, None, 118.238383324997, None, None, None, None, 90.758509197035, 125.338647660012, 100.742177387011, 109.045376475022, None, 109.368543610026, None, 104.461423230002, 98.0093756920269, None, 99.2838464710194, None, None]"
C[C@H](O)CNCCN=O,"[None, None, None, 85.9078646270113, 81.0980081420273, 49.5142251540111, 38.0596758680029, None, 101.00322113103, None, None, None, 104.916994764029, 92.8292888970145, None, 93.086567587007, 82.1842262210314, None, 65.5382949780394, None]"
C[C@@H]1CCC(=O)CO1,"[None, None, None, None, None, None, None, None, 101.699756121019, None, None, None, 98.5559360310381, None, 88.2189802740261, None, 79.6114393210352, None]"
CCN1CC(=O)CC[C@@H]1C,"[81.1657791139989, 76.9984918449977, None, None, None, None, None, None, None, None, 99.6032485520334, None, None, 90.8695782900399, None, 72.0279930560269, None, 88.2202352920229, None, 96.2611356180177, None, None, 99.556812886008, None, None]"
O=CN1C(=O)NC(=O)[C@@H]1O,"[None, 102.732635935016, None, None, None, None, None, None, None, None, 97.8280255909854, 120.77414719398, None, 105.315462978986]"
C[C@@H]1CCC(=O)CN1C,"[None, None, None, None, None, None, None, 78.8552909760181, None, 100.174281742018, None, None, None, 96.8045584120012, None, 88.4724939099925, None, 73.983938609011, None, 92.731397493012, None, None]"
CCn1nccc1C,"[83.867205359027, 94.7262486040049, None, None, None, None, 110.840679723983, None, 100.774807855036, None, None, 90.5451561370386, None, 115.059422730997, 118.74164554301, 89.4589380580345, None, None]"
CC(C)=CC/C=C(/C)CO,"[98.2647718549885, None, None, 86.0998823810259, 85.1968969299871, None, 100.143533800953, 95.3048119020067, None, 88.4047229380209, None, None, None, None, None, 106.641389495992, 78.5547141649923, None, 106.592443794008, 87.5607233330116, None, None, 80.809354002007, None, 104.173396599016]"
C=CCCC(=O)CCC=O,"[None, 99.4664515899864, 70.2251596989772, 86.1438080109863, None, 86.4067342820002, 78.8101103279895, 86.108667506968, None, 109.650295150993, None, 105.928539272008, 84.9051052450105, None, 90.855145583005, None, 92.2450780180271, None, 91.1507023220079, None, 91.0628510620157]"
CC(C)=CC/C(C)=C/CO,"[97.9190143959697, None, None, 86.415519407978, 80.8834000639984, 98.5484059230214, None, 96.4111102689958, 79.6258720279988, 87.3950609570018, None, None, None, None, None, 106.84219237602, 75.6399348600034, None, 88.2058025850237, None, None, 107.388125205997, 79.5618661100177, None, 103.833286721019]"
CCCNCCOC,"[89.3930496130225, 80.4315935839977, 84.8542770160318, 85.4127600260129, 79.7689440799942, 86.8089675510191, 85.3230262390254, 100.093960590043, None, None, 97.3009180310321, None, 90.3292930410486, None, 94.1633730310349, 90.5206832860291, None, 95.0431406490253, None, 95.4390988280243, None, None]"
CCn1cnnc1,"[85.7848728629651, 90.7296437829652, None, None, None, None, None, 101.134998021018, None, None, 92.363677219013, None, 117.150282719033, None]"
CN(C)CN,"[79.3422379600015, None, 75.9549443779928, 82.0963749610214, 91.6389043239881, None, None, None, None, None, 90.7873746109978, None, 99.2738063269913, None]"
Cc1ccc(NO)cc1C,"[103.477489118025, None, None, None, 85.2916507889976, 53.0345506440049, None, None, 102.768403948032, None, 88.7467153430135, None, None, 110.474214468017, 111.975215996008, 79.6195969379789, 68.4047560900076, 111.508976809008, 89.8862716870256, None, None]"
Cn1cncc1/C=N/O,"[83.3488829249802, None, None, None, None, None, None, 67.1641707970008, None, None, None, None, 115.546997224015, 115.176139405024, None, 90.3512558560288]"
CN1C=CN(C)C1=CN=O,"[56.8673756160301, None, None, None, None, None, None, 70.228924752932, None, None, 93.831420770017, None, None, 109.648412624033, None, None, None, None, 97.6096524590017]"
CC(C)[C@@H]1CCC=CC1=O,"[87.3661955429677, None, None, None, None, None, None, None, None, None, None, None, None, 94.8191199360201, None, None, None, None, 96.7254922780224, None, 81.770070281007, None, 106.926278582021, 111.491406557017]"
CCC#C/C=C/C=C/CO,"[73.4323581980125, 116.756834575957, None, 138.836993758961, None, None, None, None, 73.0615003789858, 101.842828173015, None, None, 81.6633937509909, None, 99.7751860179917, 109.468317540988, 95.32551969899, 108.315583508009, 72.1346695860072, None, None]"
Cc1cc(CN)on1,"[109.354738412025, None, None, None, None, None, None, None, 92.7916383570383, None, None, 119.56368233304, None, None, None, None]"
O=CCNC=O,"[None, 78.5835795790264, None, 101.919384271, None, 91.1877253529857, 78.3978369150316, None, 111.992786248035, 95.9354584470196]"
COCCNC=O,"[84.8906725379756, 87.6259842689895, 81.4280778760143, None, 101.958917338007, None, 95.6888474100002, None, None, 95.3769754370385, None, None, None, 110.932923547036, 96.3596545310187]"
C=NCC,"[None, 74.1389333319942, 77.8807694990173, 96.0760204630035, None, 83.1461975180104, None, 101.013888784003, None, None]"
C=NC#N,"[None, None, None, 104.094957974, None]"
NCC(N)N,"[88.5741503680033, 76.1394320240086, 84.0786758920103, None, 97.9171318690101, None, 89.7940278640089, None, 90.1592381019964, None, None, None, None]"
C=CNC=C,"[None, 90.9204065190008, None, None, 112.058674693012, None, 106.359637955007, 83.1568651710013, None, None, None]"
CC(=O)CN=O,"[83.6933853660022, None, 48.5277810059691, 30.0928216039995, None, 94.8398277330035, None, None, 61.7180201860182, None]"
C=NCCCC,"[None, 74.6221152619871, 76.7556458620044, 88.745460324981, 89.2581351780064, None, None, 83.9927071589955, None, 98.577271337002, None, 97.1183129119937, None, 100.106510769993, None, None]"
CCO/C=N/C,"[None, None, 98.616176894993, None, 82.6203449760004, 101.306307978014, None, None, 96.0145245809983, None, 101.241674550999, 89.216719584004, None, None]"
CC(C)[C@H](N)CN,"[86.9947102149782, None, None, None, None, 86.8616783070287, None, None, None, 94.4626948240283, None, None, None, None, 98.8514927700409, None, 89.6478182670213, None, 97.9729801700118, None]"
C=C(O)C(=O)OC,"[None, 113.246549230009, None, None, None, 92.7182198040453, 111.21781263303, None, 87.9096183370225, None, None, None]"
COC(CN)CN,"[83.8414774900563, 87.8336897481071, 78.5804420341057, None, None, None, 94.2650294890993, None, None, 96.2943935951121, None, None, None, None, None, None, None, None]"
CNCC(=O)NC,"[82.0072686829788, 81.7819929519769, 82.0788047090122, None, 99.4106032889848, 99.4388411939848, 92.7370450740334, None, None, 92.3134764989971, 84.4689864900058, None, 107.91586027502, 92.2099375140088, None, None]"
C=CNC(=O)C=C,"[None, None, None, None, 99.4714716620094, None, 111.357747139998, None, 109.868668283012, None, None, 109.350345849001, None]"
C[C@H](CO)CCN,"[None, None, 99.4978270399786, None, 84.4325909679907, 90.1341377420062, 99.8486045710203, None, None, None, 92.8029335190098, None, None, 96.4807637679983, None, 91.3351899680058, None, 100.290370907011, None]"
C=C(C#N)CCO,"[None, None, None, 96.8020483760075, 74.9760303380031, None, 111.724839905034, None, 87.2871294090246, None, 93.4643280050164, None, 103.649426584019]"
CC(C)(O)CNO,"[83.9707443439796, None, 97.328528426998, 80.9775264140105, 71.993480061007, 62.1397062340236, None, None, None, None, None, None, None, 93.4674655500085, None, 79.911388623027, 69.9057576180346]"
N#CC[C@H](O)CN,"[None, None, None, None, None, 91.2818517030335, 93.2660351610176, None, None, 106.173895291031, 91.8855153610075, None, 101.323878230005, None]"
CNC[C@H](C)NC,"[82.9930853220581, 84.4250608600453, None, None, None, 84.7708183190641, 93.3262760250796, None, None, 93.4442477170671, 91.8240194790914, None, None, 100.875836804066, None, None, 94.642789907073, 92.8581543110843, None, None]"
C[C@H](O)CCC=O,"[None, None, None, 83.8345748910024, 84.2537509029785, None, 100.10713827901, None, None, None, 105.488027954014, 97.0386192690166, None, 88.2265103820071, None, 88.7925235000048]"
OCCCC(O)O,"[99.2380383139924, 89.0466646450053, 94.161490504004, 91.869200127013, 102.058691269005, None, 106.526555349032, 94.9195213760163, None, 98.837060063006, None, 97.4584227900268, None, 94.7795868690129, None, None]"
NCCN=C(N)N,"[89.8040680080192, 73.1788445619749, 84.9364806949669, None, 99.6829421950106, None, 98.6111568230057, None, 91.6853399900135, None, 88.1612494459935, None, 98.4122364700085, None, None, None]"
CC(C)=NCCO,"[89.5304740839965, None, None, 76.8516547390117, 76.5127998790112, 98.6651225970121, 91.0540659360378, None, None, None, None, None, 84.1571145170441, None, None, None, 106.161345111027]"
C=CCCOCC,"[None, 100.341199135989, 72.4365014150299, 86.2429544329857, 85.9881857789868, 87.5343679550068, 109.389878916044, None, 106.113654427004, 85.6662736620149, None, 93.93307722801, None, 93.7103115330374, None, 101.359646243022, None, None]"
C=CC(=C)C(=O)OC,"[None, 112.982995449996, None, None, None, 101.151313254977, 92.9284353189782, 109.838547851017, None, 97.2789552160162, None, None, 98.0005905660134, None, None]"
CNC[C@H](C)C(C)=O,"[80.7491131379808, 81.8817668829747, None, None, None, 83.7184857259745, None, 91.7681711780184, None, None, 92.1233412720134, 87.6284943050188, None, None, 98.608646787012, None, None, 94.5743914260316, None, None]"
C=CC(=O)N(C)C=C,"[None, 94.9182663579838, None, None, None, None, None, 110.584028543025, None, 105.861395808999, 94.3911587980305, None, None, 105.353113519034, 111.007597118026, None]"
COC[C@H](C)N(C)C,"[82.6824683670219, 84.6798295140085, None, None, None, 78.304338074018, None, 95.2621412900074, None, None, 93.6249703090032, None, None, 99.9628112090174, None, None, 90.3807487790257, None, None, None, None, None]"
C=COC(=O)[C@H](C)O,"[None, None, 79.1972833810107, None, None, None, None, 113.345695652008, None, 112.228102123012, None, 101.753094386027, None, None, 108.21267203202]"
C/C(=C\C(=O)O)CO,"[None, None, 106.448744232979, None, None, None, 79.6704251669933, 86.433089660005, None, None, 110.536337859003, 112.678026076017, 76.3207821249966, None, 110.004837735989]"
CCCC[C@H](C)CN,"[88.395310303009, 86.808340041985, 87.0285957009996, None, None, None, None, 100.061330122018, None, None, 96.2793333790074, None, 96.5422596500214, None, 96.4406031920283, None, None, 99.2273706610193, None, None, 90.0858195490212, None, 97.8512434240338, None]"
C[C@H](CO)CCCN,"[None, None, 98.3049324309941, None, 90.0858195489855, 83.4643445810097, 88.9600684030099, 102.521792911013, None, None, None, 91.6200790539999, None, 105.241416917031, 94.5041104180307, None, 94.4055915050298, None, 91.6144314730142, None, 101.289365235021, None]"
C=C(C)OCC(C)C,"[None, 102.789111745016, 100.59345775403, None, 86.4067342820002, 89.1796965530618, None, 117.569458731045, None, 91.4537891690274, None, None, 95.9844041490387, None, 96.1475564890191, None, None, None, None, None, None]"
CCNCCC(C)=O,"[82.7038036729681, 83.5973764889235, 82.571399274017, 75.654995076001, 83.5258404629971, None, None, 100.353121806995, None, None, 90.6028869649999, None, 93.7605122530176, 89.4921960350218, None, 90.5959843660173, None, 95.0374930680039, None, None]"
CC(=O)OCCNO,"[99.5448902149668, None, None, 98.3181101199965, 88.4404909510019, 75.3249253419783, 68.7975767239789, 97.4119871240014, None, None, 100.307941159002, None, 97.7050338270105, None, 84.8831424299946, 76.7525083170123]"
C#CCNCCCC,"[None, 115.070090384006, 70.5345216360165, 83.1738079139942, 80.9881940670192, 87.6699098989856, 89.2085619670246, 131.630680403, 78.3388510690022, None, 94.3139751910114, 90.5006029980084, None, 97.4866606950268, None, 97.0543069940127, None, 100.188714449018, None, None]"
C=CCNCCCO,"[None, 93.3501213669837, 69.9622334279633, 86.7198612729587, 84.6854770949943, 89.4376027519813, 98.5860564629977, 109.638999988985, None, 107.089430922002, 78.3564213209935, None, 94.3315454430027, 91.0233179950085, None, 99.3836204020172, None, 91.7229905299898, None, 105.080774613008]"
CC[C@](C)(C#N)N(C)C,"[89.8266583320335, None, None, None, None, None, 78.5170636249803, None, 99.3541274790203, None, None, 96.8961747260195, None, 100.450385702035, None, None, 92.2030349150262, None, None, None, None, None]"
CC(C)CC(C)(C)CN,"[84.8756123220492, None, 82.7270215060164, 83.1179596130282, 83.4580694909899, None, 75.4861951550349, 85.510023921017, None, None, None, 92.4477634250504, None, None, None, 94.8109623190407, None, None, None, None, None, None, None, 89.8699564530312, None, 97.6002398240254, None]"
C=CC(=C)C(=O)OCC,"[None, 113.96818457997, None, None, None, 101.013888784003, 93.9399798269926, 89.8423460570295, 109.717438614001, None, 97.3015455400305, 109.952126980015, None, 95.7302630040026, None, 101.396041765001, None, None]"
COC(=O)[C@H](C)NC=O,"[None, 100.226364988994, None, None, None, None, 99.6214463130232, None, 96.3182389370162, None, None, None, 101.798902543019, None, None, 108.937444927009, 94.6798129380152]"
C=C/C=C(\C#N)C(=O)O,"[None, 121.577358713985, None, None, None, 101.175786106022, None, 106.915610929013, 110.565203273037, None, None, 111.050267730025, 114.185302694028]"
C=C(C)[C@H](O)CC(C)=O,"[None, 100.636755874992, None, None, None, 84.1376617379862, None, None, 110.515002553021, None, 88.0301000650393, None, None, None, 106.71480804902, 90.9768823290187, None, 94.7544865090406, None, None]"
C=C(C)C(=O)NC(C)=O,"[None, None, 95.4177635220069, None, 101.759369476012, None, 92.8267788610209, None, 108.298013256018, None, 88.9293204619448, None, None, 113.621799611989, 96.5071191460387, None, None]"
CCNC[C@H](C)C(C)=O,"[82.6925085109966, 80.8432394879928, 81.7368123039839, None, None, None, 83.7266433430252, None, 100.32927646502, None, None, 90.5721390240418, None, 92.1396565060436, 87.6743024620458, None, None, 98.6513173990469, None, None, 94.5273282510435, None, None]"
NCCC(=O)NCCO,"[86.9846700710035, 78.4423900540262, 89.8887817229836, None, 98.3413279530092, None, 82.7182363800386, 98.2911272329933, 98.0288284710134, None, 87.6855976240173, None, 92.6052681840094, None, 107.560062672026, 93.377731763021, None, 91.1299945250245, None, 104.291995800002]"
C=CCCC(=O)OC=C,"[None, 99.4507638649904, 71.3371056469877, 95.272181433982, None, 79.0435436759709, 105.704518558967, None, 109.763246770993, None, 106.048393490991, 84.6597492259879, None, 92.2174676219898, None, 111.592435506012, 113.232116523009, None]"
C=CC(=O)NCCCO,"[None, 103.112278879984, None, None, None, 87.2902669540167, None, 100.200009611025, 109.733126339033, None, 108.918619657021, 111.460658616023, 93.1951266440183, None, 99.4162508700062, None, 96.5799101900333, None, 107.29399885602]"
CC(C)(O)NC(C)(C)O,"[81.0377672779654, None, 94.4576747520053, None, None, None, None, None, None, None, None, None, None, None, 104.541116873015, 100.291625925008, None, None, None, None, None, None, None]"
CC(=O)CC(C)(C)NO,"[84.389292846993, None, 83.8640678140349, 77.3166389080148, 83.2340487779848, None, 70.5050287130197, 64.8467800600018, 95.1190692380119, None, None, 91.3019319910184, None, None, None, None, None, None, None, 80.8539071410015, 70.9882106430125]"
CC(C)(O)CCCCN,"[81.7876405329626, None, 96.456290916953, 83.5860813269877, 87.9623290929964, 86.5178033749695, 80.9706238149922, 86.5792992569926, None, None, None, None, None, None, 105.312952943028, 91.9413636620092, None, 90.7923946829851, None, 93.6701509569961, None, 88.4536686400043, None, 95.6913574459938, None]"
CC(C)(O)CN=C(N)N,"[85.4334678229962, None, 101.336428410009, 77.3574269929832, 86.8679533970128, None, 99.7664008920139, None, None, None, None, None, None, None, 104.421890163031, 88.5961131830014, None, 99.2700412730186, None, None, None]"
CC(C)/N=C/NC(C)C,"[76.2115955590226, None, 80.2853839870101, None, 95.6587269780049, 81.7631676819887, 81.3854072640151, None, None, None, None, 82.9315894399993, None, None, None, 97.1107828040128, 96.818363610002, 90.9580570590306, None, None, None, None, None, None]"
C[C@H](O)CCCC(=O)O,"[None, None, None, 88.5867005480251, 83.8239072379937, 94.6729103390326, None, 110.703882762008, 100.994436005017, None, None, None, 104.578767413027, 97.566354338004, None, 93.8282832250249, None, 87.6793225340332, None, 108.976350485018]"
N#C[C@H](N)CCCCO,"[None, None, None, None, 89.564359570018, 88.8270364950247, 85.6079153250195, 95.5576980290102, None, 100.880856876018, None, 94.8210024630154, None, 92.6749216830476, None, 95.6580994690421, None, 92.7464577090453, None, 105.063831870015]"
OCCCCCCNO,"[94.7714292519979, 85.5319867359972, 87.9604465660368, 87.0649912230147, 88.3614248170232, 84.1194639769965, 70.6022926079881, 64.3033572660184, 103.340692156014, 88.2880062640302, None, 98.3934112000204, None, 90.1008797650189, None, 90.4403621340178, None, 92.9786360390299, None, None, None, 80.3079743110244, None]"
C=COCCCCOC,"[None, 103.010622422063, 69.0912509359865, 89.5405142280425, 90.8582831279971, 86.767551956981, 86.9344693510233, 85.545791933998, 115.705129492044, None, 108.282325531022, 97.6680107960327, None, 98.740423677036, None, 98.5534259950444, None, 94.5191706340284, None, 95.3029293750471, None, None]"
CC(C)CC(C)(OO)OO,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.8044378830137, None, None, None, 97.7477044390455, None, 101.308190505045, None, None, None, None]"
C=C(C)C(=O)N(C)CCO,"[None, 98.3821160380132, 93.2930180479852, None, 89.6183253440244, 89.0541947530219, None, 82.0298590069931, 98.5603285939913, 109.241159282991, None, 88.5214396120115, None, None, 92.0863182409999, None, None, 92.8663119279924, None, 90.3644335449955, None, 106.960164068007]"
C=CC(=O)N(C)C(=O)C=C,"[None, None, None, None, 95.7697960710098, None, None, None, None, 110.665604713033, None, 107.117668827038, 94.6716553210358, None, None, None, None, None]"
CCC(=O)N(C)CC(=O)O,"[86.9187816259915, 87.2256335270015, None, 92.7270049300231, 93.1819489550159, 86.0804296020393, None, None, 111.787590804983, 100.833166192031, None, None, 91.9947019270172, None, 93.2246195670509, None, None, 83.9130135160184, None, None]"
CCN(CC)C(=O)CNC,"[81.793288113984, 90.3794937609575, None, None, 92.084435713969, None, 78.1631485489821, 80.8401019430364, 84.6653968069379, 100.579025046995, None, None, 91.0421432650323, None, None, None, None, None, None, 78.1763262380202, None, 95.2251182589938, 93.7172141320199, None, None]"
C=CCN(C(C)C)C(C)C,"[None, 90.8965611769718, 61.2775088679889, 74.5449316549858, 78.8759987730015, None, None, None, None, 109.576876598, None, 106.889883060006, 80.2684412440172, None, 91.3502501840034, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCOC(=O)C(=C)C#N,"[None, None, 81.9344776390199, 99.7921287610203, None, 97.1151753670017, None, None, None, None, 86.5021156500091, None, 112.982367941034, None]"
C=C(C)C(=O)NCN(C)C,"[None, 100.747197458999, 95.066358482038, None, 96.6144231850175, None, 75.2188763210321, 80.0425380039812, None, 108.509483789019, None, 88.776208266046, None, None, None, 90.6901107160293, None, 93.0489170470308, None, None, None, None, None]"
C=C(C)C(=O)NCCCO,"[None, 100.887759475036, 99.7080425550185, None, 99.8636647869823, None, 87.5600958240132, 92.1421665420372, 100.076390338016, 108.591059959027, None, 88.7247525280333, None, None, 110.481117067035, 93.5892022960221, None, 100.120315968048, None, 96.4462507730141, None, 107.191087380031]"
C[C@H](NCCCN)C(=O)O,"[None, None, 87.3373301289335, 86.5818092929862, 83.9914521409987, 88.2792211380167, None, None, 113.243411685017, 103.419758290028, None, None, None, 97.264522509017, 93.266662670016, None, 98.9299313950212, None, 90.6468125950316, None, 101.898048965018, None, None]"
CCN(CC)CCCNN,"[79.868718010992, 74.3491488469807, None, None, 74.934614743965, 77.6824766550186, 78.8107378369879, 65.5997908599911, 65.8307141720145, 95.8124666830091, None, None, 88.5145370129576, None, None, None, None, None, None, 91.9758766569933, None, 95.1673874309969, None, 89.8592888000224, None, 76.9376234720087, 79.2995673480022, None]"
C=COC(=O)CCC(=O)O,"[None, 109.790229658032, 79.5179404799859, None, 95.7936414129853, 82.6812133489894, 95.7390481299804, None, None, 113.249059266002, None, 111.792610877041, 93.4938209280132, None, 94.0159084160506, None, 112.778427516049]"
COC(=O)CNCCC#N,"[None, 103.490666807028, None, 87.5902162560085, None, 86.7160962190395, 76.0114201879929, None, None, 98.6481798540192, None, None, 78.3633239200474, None, 97.5349788880475, 91.6683972470563, None, 92.3881500700582, None]"
C=CC(=O)NCCCCO,"[None, 102.237531334017, None, None, None, 85.0306070450146, None, 90.0444039550188, 99.8768424759847, 109.731243812002, None, 108.874694026989, 109.103734812017, 92.7646554699994, None, 99.4275460320133, None, 99.5041021299984, None, 91.4719869300171, None, 106.361520482021]"
C/C=C(/C(=O)O)[C@H](C)CC,"[100.819360993959, None, 102.386250966998, None, 108.592942485987, None, None, None, 88.9475182229702, 83.8119845669881, None, None, 105.468575174992, 110.287844294988, None, 99.3748352760037, None, None, 96.4512708450014, None, 99.65093923602, None, None]"
CCC/N=C(\N)OC(=N)N,"[90.7076809680206, 79.1859882190036, None, None, 102.107636971024, None, 79.5204505160152, None, None, 100.17365423302, None, None, 98.6400222370398, None, 88.096616019014, None, 100.79551565202, None, 102.69875044903, None, None]"
NC(N)=NC(=O)NCCO,"[107.636618769976, None, None, 102.437079195977, None, None, 101.167628488972, 81.9890709220248, None, 106.114281936038, None, None, None, 108.680166237052, 93.4599354420275, None, 91.5353653390355, None, 104.367924389024]"
C=C(C)C(=O)CCN(C)C,"[None, 98.9751120429785, None, None, 82.6906259840013, 75.051331418027, None, 80.2408308479799, None, 108.845201104028, None, 89.3152384970049, None, None, 90.0782894410046, None, 90.969352221002, None, 91.5918411489999, None, None, None, None, None]"
CN(C)CCCCC(N)=O,"[77.8914371520261, None, 80.5370150959812, 82.330435818019, 89.9408649699592, None, 89.1219657249222, 102.309067360015, None, 92.8368190049955, None, None, None, None, None, 91.3885282330138, None, 95.616683875004, None, 94.863673074979, None, 90.9605670950242, None, 115.237635287047, None]"
CC(=O)NCCN=C(N)N,"[89.8825066329995, None, 99.5279474719739, 101.803295106008, 75.5131780419667, 86.8121050959755, None, 100.265898056001, None, 96.4569184260228, None, None, 106.657077221023, 92.6993945340215, None, 88.5716403319918, None, 99.9207681060165, None, None, None]"
C=CCOCCCC(=O)O,"[None, 97.4860331860284, 73.2572831869908, 84.4903217959519, 84.8982026460279, 84.9998591039852, 93.6168126920238, None, 109.517263243007, 109.809682437018, None, 107.429540800035, 81.6470785170321, None, 92.0913383130229, None, 96.7010194270129, None, 90.6430475410055, None, 112.184804002014]"
C=COCCCCC(C)C,"[None, 102.986149571017, 67.7176337349945, 88.6412938309943, 87.9428763140455, 87.4440066590209, 85.8036981330246, 87.3379576380033, None, None, None, 108.374569354039, 96.3157289010226, None, 98.3337978450282, None, 96.3220039910424, None, 96.950140500026, None, 94.9515243350425, None, None, None, None, None, None]"
CC(=O)OCCNCCO,"[94.6867155369977, None, 102.443981795031, 94.4382219729831, 82.2576447740601, 84.1702922060109, 86.4443848220478, 81.3540318139873, 97.5795320269707, 97.2406771670415, None, None, 98.279204562059, None, 90.4133792470146, None, 94.2236138950255, 91.6069013650689, None, 92.5575775000228, None, 103.987653935057]"
NCCCNCCCCO,"[85.2376850150269, 80.5947459240138, 82.2256418149982, 83.8684603770238, 86.4450123310106, 83.5804337460376, 92.1760520279517, 89.7155892390285, 99.2003877740161, 98.5201680180214, None, 88.9519107860305, None, 97.3768466200187, None, 90.8695782900042, None, 92.8129736630201, 91.1450547410221, None, 95.961186316026, None, 96.364674603006, None, 90.4748751290377, None, 105.289735110016]"
CC1=NCN=C1,"[105.346838429014, None, None, None, None, None, 91.529717758014, None, None, 77.160389167017, None, 109.106244848011]"
On1ccnc1,"[56.6075868899726, None, None, None, None, None, 78.7755973330053, 120.111497690012, 115.152921572011, 116.670865842995]"
N[C@@H]1C[C@@H]1CO,"[None, None, None, None, 96.4732336600173, None, 94.2574993810113, None, None, 108.774292587028, None, None, 90.1040173100466, None, 108.653183350013]"
N[C@@H]1CCOC1,"[None, None, None, None, None, None, 99.026567781027, None, None, 97.9139943240537, None, 92.4232905740408, None, 91.772563741043, None]"
NCC1(CO)CC1,"[88.3193817139866, 92.9453780620068, 97.0273241070094, 96.4399756829942, None, None, None, 99.8674298410085, None, 91.3232672970002, None, 91.222865857004, None, 105.777309602997, None, None, None, None]"
CN[C@@H]1CCOC1,"[82.6467003539695, None, None, None, None, None, None, 91.8547674200138, None, None, 92.7803431949955, None, 97.3937893630116, None, 92.1220862540166, None, 92.0499227190204, None]"
N[C@H]1CC[C@H]1CO,"[None, None, None, None, None, 96.884252055014, None, 97.4992108750308, None, None, 98.3074424670234, None, 98.3984312720077, None, None, 90.8124749710057, None, 104.189711833011]"
CC(=O)N1CCC1,"[88.1443067030006, None, 93.5032335629895, None, None, None, None, None, None, None, None, None, 100.408970107997, None, None, None]"
C=CCO[C@@H]1CO1,"[None, 97.1553359430073, 64.9848320400099, None, None, None, None, 109.718693632034, None, 107.276428604029, 81.1375412090345, None, None, 102.961049211045, None]"
O[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, 110.196227981005, None, 99.2135654630185, None, 97.6636182330081, None, 99.2606286380067, None, 90.6091620550197, None, 94.4727349680029]"
NC1=NCCNC1,"[101.351488626007, None, None, None, None, None, None, 98.5578185580333, None, 85.1460687010085, None, 93.1204530730285, None, 92.4628236410124, 79.0780566710264, None]"
OCC1(CO)CNC1,"[96.0879431339913, 89.9873006359846, None, None, None, None, None, None, 104.52291911199, 91.9752491479949, None, None, None, None, 92.8976873780202, None, 95.7346555669915, None, None]"
C[C@@H]1O[C@]1(C)C(=O)O,"[None, None, None, None, None, None, 109.610134574987, None, 97.5393714510008, None, None, None, 99.1476770180065, None, None, 111.520271971015]"
NCC1(CO)COC1,"[89.2512325790238, 86.5887118920401, 90.5062505789585, 96.9997137110078, None, None, None, None, 99.4444887750419, None, 91.3891557420122, None, 91.2981669370279, None, 105.043124073032, None, None, None, None]"
CN1CCN(C)C1=N,"[86.7901422810309, None, None, None, None, None, None, None, 91.7587585430421, None, None, None, None, None, None, None, None, None, 99.2123104450217]"
Cc1ncoc1CO,"[111.374062374028, None, None, None, None, 108.501953681003, 80.0312428420097, None, 90.974372293025, None, None, 116.642627938031, None, None, 106.150049949019]"
O=C(O)[C@@H]1COCN1,"[None, 112.539974096009, None, None, None, None, None, None, None, None, 93.131748235, None, 92.7226123669985, None, 94.5179156159959]"
NN1CCCNC1=O,"[77.9824259570104, None, None, None, None, None, None, None, 81.0114119000319, None, 90.2954075550271, None, 98.8540028060346, None, 90.0889570940133, None, 106.471334557029]"
CCC1=CC(C)=CC1,"[71.3113777779813, 105.220709119976, None, None, 106.456274340995, None, None, None, 100.511254075024, None, None, None, None, 114.369162830992, 87.1515874650101, None, None, 114.814694221009, None, None]"
Cc1ncc(CO)[nH]1,"[None, None, None, None, 108.283580549019, 82.5224535719979, None, None, 89.7262568920373, None, None, None, 83.5760411830131, None, None, None]"
C/C=C/C1=NCCO1,"[103.631856331992, None, 120.66307810101, None, None, None, None, None, 84.3604274330302, None, None, 107.515509533032, 111.977098523039, 81.3508942690309, None, None, None]"
C=C[C@@H]1CNCCN1,"[None, None, None, None, None, None, None, None, 109.711791033016, None, 108.454890506014, None, 91.8516298750217, None, 99.9019428360284, 93.8125955000288, None, 91.1475647770158, None, 95.241433493024]"
C=Cc1ccncn1,"[None, 111.481993922041, None, None, None, None, None, None, 109.75634417201, None, None, 113.394641354027, 105.553288890028, 106.687197653019]"
CC(=O)OC1=CCC1,"[95.5620905920348, None, 69.6189860049738, 107.967316012997, None, None, None, None, 96.9965761660157, None, None, 113.18568085702, 91.7248730570207, None, 91.1695275920317, None]"
O[C@@H]1C=C[C@H](O)CC1,"[None, None, None, None, None, None, None, None, None, None, 108.070854998021, 107.817341362019, None, None, 98.5007152389991, None, 97.1553359430073, None]"
COC(OC)[C@@H]1CO1,"[None, 87.8255321310207, None, None, None, None, None, None, None, None, None, 93.6205777460142, None, None, None, None, 103.600480882, None]"
CCCCO[C@@H]1CO1,"[89.0259568479862, None, 87.3191323680151, 79.8837782269897, None, None, None, None, 100.262133002011, None, None, 96.8296587720448, None, 98.2810870890186, None, 94.7814693960439, None, None, 102.806054488044, None]"
CC1=CC(=N)CCC1,"[101.47134284499, None, None, None, None, None, None, None, 85.3023184420063, None, None, 110.03495816802, 90.1215875620022, 89.81787320602, None, 97.3473536970219, None, None, None]"
NC1=NCC[C@H](O)N1,"[105.328640668024, None, None, None, None, None, None, None, 98.2446915670035, None, 83.7272708520236, None, 98.9449916110189, None, None, 104.428792762013, 95.7854837960058]"
C[C@]1(O)NC(=O)OC1=O,"[None, None, None, None, None, None, None, None, None, 102.972971882015, None, None, 106.560440835018, 111.67401167602]"
C[C@@H]1CC[C@](C)(CN)C1,"[None, None, None, None, None, None, 86.5021156500091, None, None, 100.341199135989, None, None, None, 94.5336033409919, None, 94.7977846300027, None, 99.4702166440126, None, None, 92.2030349149906, None, 97.9585474630125, None, 94.6860880279993, None]"
NCC(=O)n1ccnc1,"[83.5590984400202, 83.4837973600319, None, None, None, None, None, None, None, 102.518655366021, None, 75.3588108280354, None, 118.343804837052, 116.059044568042, 113.966302053046]"
O=C(CO)N1CCCC1,"[None, 86.7336664709952, 94.9276789929958, 97.1227054749827, None, None, None, None, None, 83.5440382240225, None, 107.248190698993, 90.3882788870066, None, 97.5682368649992, None, None, None, None, None]"
CN(C)c1ncnn1C,"[None, None, 104.459540703007, None, None, None, None, 73.7216398469955, None, 92.1396565060079, None, None, None, None, None, 115.722072235037, 93.9468824260108, None, None]"
C=Cc1ccncc1C,"[None, 113.400288935049, None, None, None, None, None, None, None, 109.310812782029, None, 100.213814809026, 111.353982086043, 106.295004528046, 105.840060503017, 90.076406914045, None, None]"
C=Cc1cnccc1C,"[None, 114.942078548008, None, None, None, None, None, 101.77003712902, None, None, None, 99.899432799999, 104.890011877026, 106.213428358002, 112.00910148203, 90.9787648560139, None, None]"
C[C@@H]1CCCC[C@@H]1NN,"[None, None, None, None, None, None, None, 64.8888231630027, None, 97.558824230023, None, None, None, 97.3203708100186, None, 96.6759190670049, None, 96.9639456979911, None, 96.5378670869968, None, None, 76.1494721680011, 78.4731379950199, None]"
C=Cc1cccnc1C,"[None, None, None, None, None, None, None, 98.8860057650251, None, 109.244924337017, None, 99.962183700019, 109.80905492802, 112.314698365007, 105.97622995603, 91.1161893270237, None, None]"
CCN1CCOCC1=O,"[83.5120352649963, 95.4786318949958, None, None, None, None, None, None, None, 100.445365630047, None, None, 92.3705798180312, None, 90.7955322280485, None, 96.3935400169331, None, 86.1143150880251, None]"
C=Cn1ccnc1CO,"[None, 93.6074000569762, None, None, None, None, 106.106124319023, None, None, 111.235382885021, None, 108.33566379603, 118.685169733046, 116.276790191027, None, None, 105.004218515023]"
CC1=C(C)NCCN=C1,"[96.7386699669892, None, 97.5763944820143, None, None, None, None, None, None, 85.8175033310254, None, None, 87.4069836280074, None, None, 83.7969243510261, 89.2411924350135, None, 79.3673383200094, None, 96.6746640490081]"
C[C@@H]1C[C@H](O)CCN1C,"[None, None, None, None, None, None, None, 80.3770003010285, None, 99.9690862990372, None, None, None, 99.194112684032, None, None, 105.904693930033, 99.2091729000296, None, 90.6712854460412, None, 92.0248223590481, None, None]"
C[C@@H]1CC[C@H](N)C(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9269226670132, None, 96.1293587280294, None, None, 98.5220505450166, None, 109.879963445019]"
O=C1CN2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, 87.0693837860393, None, 98.0878143170429, None, 95.9448710820315, None, 96.5799101900333, None, None, 98.6588475070279, None]"
CC(C)(C)n1ccnc1,"[81.2398251759903, None, None, 80.9605836710176, None, None, None, None, None, 100.493683823032, None, None, None, None, None, None, None, None, 117.125182359025, 115.264618174014, 113.257216883017]"
Cc1cnc(C(=O)O)o1,"[115.973703344008, None, None, None, 110.342437578029, None, None, None, None, 88.5534425710378, None, None, 118.132961813049, 115.937307822064]"
CC1=CCC(C(C)C)=C1,"[106.47886466501, None, None, None, 103.060823142007, None, None, None, None, 87.2450863060238, None, None, 114.781436244022, None, None, 77.3875474250142, None, None, None, None, None, None, 114.105609051016]"
c1coc(C[C@@H]2CO2)c1,"[None, None, None, 108.14803860504, None, None, None, None, None, None, 118.290466572044, 117.534945736025, 83.1054094330242, None, None, 103.16875469002, None, 118.350079927036]"
C=Nc1cccc(C)c1,"[None, 89.0924728020323, None, None, None, None, 102.718830737015, None, None, None, None, 111.530312115026, None, 111.527174570034, 89.9151371010241, None, None, 111.249188083022]"
CNc1cc(C)ccn1,"[80.7572707549958, 103.282961327982, None, None, None, None, None, None, None, 90.7145835670389, None, None, 93.6896037360183, 112.27328277104, None, None, None, 113.527673262048, None]"
COC1=CCN(C)C=C1,"[59.0517344450083, 102.238786352014, None, None, None, 63.6852609010094, None, None, None, 97.0605820839968, None, None, 111.868539465992, 73.0225948210126, None, None, None, None, 107.974218612015, 115.717052163014]"
CC(C)=Cn1cccc1,"[98.3714483850045, None, None, 94.9019511239894, None, None, None, None, None, 86.6897408410347, None, None, None, None, None, 106.223468502012, 116.605604907017, 117.401286319006, None, None]"
C[C@H](O)C[C@@H]1CCCN1,"[None, None, None, None, None, None, None, None, None, 101.285600181031, None, None, None, 106.607504010042, 99.2869840160472, None, None, 96.8710743660472, None, 96.4914314210427, None, 91.2260034020318, None, 92.1986423520373]"
Cc1ccc(CN)nc1,"[104.435067851998, None, None, None, 91.9062231579909, 77.5751726160042, None, None, None, None, None, None, 110.14790978802, 111.571727708993, 75.0507039090286, None, 100.400812491017, None, 105.440337270028]"
CNc1ccc(C)cn1,"[79.2230112499815, 102.76087383998, None, None, None, None, None, None, None, 90.5840616950117, None, None, 92.3461069670217, 111.874187047049, None, None, None, None, 105.322993087039]"
CCCCN1C=NCC1,"[88.1794472069833, 87.3599204529478, None, 74.4727681199896, None, None, None, None, None, 100.273428163911, None, None, 96.1381438540072, None, 96.9589256260038, None, 89.0968653650212, None, 108.394022133025, 83.1963982380085, None, 88.2133326930047, None]"
NN1CN(N)CN(N)C1,"[61.4299935550319, None, None, None, None, None, None, None, None, 76.2184981580408, None, 80.8645747940459, None, None, None, None, None, None, None, None, None]"
ONCC1(O)CCCCC1,"[62.1560214680181, 71.8340927750171, 81.1714266950203, 97.9303095580125, None, None, None, None, None, None, None, 80.0400279680232, 93.4273049740385, None, None, None, None, None, None, 98.5057353110221, None, None, None, None, None]"
CCC12CCN(CC1)CC2,"[None, 89.3623016719931, None, None, None, None, None, None, None, None, None, None, None, None, 97.0279516160435, None, 96.5083741640356, None, 96.8208736460313, None, None, None, None, None, None, None, None, None]"
CN1[C@@H]2CCC[C@]13C[C@@H]3C2,"[78.6908836179695, None, None, None, None, None, None, None, None, None, None, None, 89.5769097499863, None, None, None, 96.6439161080144, None, 94.9289340109926, None, 98.9751120430142, None, 104.219204756008, None, None, 97.7533520199956, None]"
CC(C)[C@@H]1NC(=O)C1(C)C,"[86.7117036559793, None, None, None, None, None, None, 86.1927537130054, None, None, None, None, None, 93.8640512380416, None, None, None, None, 107.738902737039, None, None, None, None, None, None]"
C[C@@H]1CCN(C)C(=O)N1C,"[None, None, None, None, 92.2413129640366, None, None, None, 90.6543427029769, None, 100.221972426041, None, None, None, 98.4090989250164, None, 88.8985725210225, None, 92.604640675011, None, None, 92.2406854550382, None, None]"
CC1=NC(=O)[C@H](N)C(N)=N1,"[100.516274147011, None, None, None, None, None, None, 117.285824663012, None, None, 92.736417565035, None, None, None, 99.9628112090174, None, 115.728974834019, None]"
Cc1cc(N)c(O)c(N)c1,"[102.381858404009, None, None, 105.843825557044, None, 113.693335638022, None, None, None, None, 89.1489486119967, None, None, 112.26951771705, 83.4423817660295, None, 69.1063111520198, None, None, None]"
C=C(C)c1ccncc1N,"[None, 90.7723143949645, 110.836287160995, None, None, None, None, None, 105.403314239014, None, 110.352477722003, None, 87.7502310509968, None, None, 111.704132108015, 107.026052513019, 105.32801315899, 93.5051160900204, None]"
CNc1[nH]cnc(=O)c1N,"[58.4982715069789, None, None, None, None, None, None, None, None, None, 90.6631278290261, None, None, 75.9982424989905, 75.3795186250188, 103.415993235967, 79.7821217689966, None]"
C[C@@H]1CCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.005103658025, None, None, None, 96.2749408160185, None, 87.8725953060446, None, 112.064322274033, 105.91598909204, 105.406451784042]"
NNC(=O)c1nnc(N)o1,"[None, None, None, None, None, None, None, 121.217796057001, None, None, None, None, 84.1062862880298, 97.3084481390131, None]"
CNc1nc(N)ncc1N,"[None, 106.289984456023, None, None, 111.019519788996, None, None, None, 106.546635637017, None, 91.0295930849926, None, None, 86.5491788249616, 99.777696054021, None, 105.201256340989, 79.8693455200261, None]"
N#CC(=O)c1cccnc1,"[None, None, None, None, None, None, None, None, None, None, 111.89991491602, 113.299887495017, 106.856625083019, 106.617544154016]"
C=CC(=O)N1CCNCC1,"[None, 95.0908313329762, None, None, None, None, None, None, None, None, 111.205889961989, None, 105.47547777401, 91.5177950870085, None, 93.8985642329901, None, 94.5348583589888, None, None, None, None]"
C=CCn1ccccc1=N,"[None, 97.0223040349864, 55.385826866954, None, None, None, None, None, None, None, 109.216686432017, None, 107.516137041995, 81.9966010300057, None, 111.316959054994, 116.183918859012, 109.932674200993, 112.68869372899, 98.466202244015]"
Nc1ccc2c(c1)CNC2,"[105.36252615401, None, None, None, None, None, None, None, None, None, None, 91.3960583410305, None, 111.900542425018, 110.55767316502, 111.662716514013, 78.0577270370343, None, 90.4786401830282, 79.4708773050334, None]"
CCCCCC(=O)N1CC1,"[88.0746532039981, 88.025707501979, 88.4235482079733, None, 88.9343405340035, None, 85.6279956129688, None, None, None, 100.147926364014, None, None, 95.7948964310178, None, 97.7075438629685, None, 97.753979528994, None, 91.3069520629701, None, 103.904195237983, None, None, None]"
CC(O)(O)c1ccccc1,"[78.6381728620312, None, None, 99.2694137640202, None, None, None, None, None, None, 101.82651293902, None, None, None, None, 111.29248620402, 110.997556974051, 111.214675088038, None, None]"
COc1cc(C)cc(C)n1,"[77.2714582600219, 104.684816434009, None, None, None, None, None, 100.274683182015, None, None, 97.2256169510082, None, None, 114.125061830002, None, None, None, 113.005585774011, 90.7748244310295, None, None]"
C=Cc1ccc(O)c(C)c1,"[None, 115.176139404917, None, None, None, 113.709023362983, None, 103.980123827005, None, None, 108.959407742025, None, 101.743054242017, 110.563320746006, 111.516506917025, 83.3576680510294, 90.8520080380129, None, None, 110.036840695015]"
CCCCN1C=CC=CC1,"[89.4463878779948, 87.5845686749514, None, 62.3869447799701, None, None, None, None, None, None, 100.23828766, None, None, 96.9815159499824, None, 97.2369121129797, None, 89.1395359770205, None, 106.201505686997, 114.223580743003, 109.386741371016, 110.702000235013, 65.7365878220024, None]"
CCNC1CCCCCC1,"[81.2429627209823, 81.6533536069806, 80.1109364849869, None, None, None, None, None, None, None, 100.086430482026, None, None, 89.655348375038, None, 92.5858154050229, 86.9746299270289, None, None, None, None, None, None, None, None, None, None, None, None]"
OC(O)Cc1ccccc1,"[101.306307977978, None, 79.5951240869694, 104.200379485984, None, None, None, None, None, None, None, 94.1828258099858, None, 90.7497240709858, None, 110.981869248984, 111.006969608992, 111.259228226997, None, None]"
CC(=O)C[C@@H]1CCCC=N1,"[84.7871335529873, None, 84.7187350720173, None, None, None, None, None, None, None, 94.6747928660278, None, None, 90.7647842870191, None, None, 98.1449176360057, None, 96.5228068710348, None, 85.1435586650148, None, 98.3488580610259]"
NC(N)=Nc1ccncn1,"[106.893648113997, None, None, 106.926278581986, None, None, None, None, None, None, 103.659466727994, None, None, None, 114.500312212018, 105.959914722, 105.619804844003]"
NC(N)=Nc1ccccn1,"[105.505598206006, None, None, 104.582532466982, None, None, None, None, None, None, 100.565847357993, None, None, None, 113.270394571984, 110.004210226991, 113.172503168017, 105.494930552997]"
CCNc1ccc(C)cn1,"[81.2881433689753, 79.0968819409789, 102.395663601975, None, None, None, None, None, None, None, 100.956157956006, None, None, 89.4043447750296, None, 92.3825024890011, 111.914975132018, 109.928281638004, None, None, None, 105.338053303036]"
CN=C=Cc1ccccc1,"[47.5520045110428, None, None, None, None, None, None, None, None, None, 92.2425679820334, None, None, None, 111.372807356031, 110.81808940004, 111.577375290014, None, None]"
C#CCN1CCN(C)CC1,"[None, 115.277168353983, 71.113712442981, None, None, None, 83.4888174320193, None, None, None, 131.498903513011, 78.811365346022, None, 92.2783359950145, None, 92.0668654620133, None, 91.9570513870052, None, None, None, None, None, None]"
Cn1cnc(CCCN)c1,"[79.7469812649783, None, None, None, None, None, None, None, None, None, 93.5879472780253, None, None, 115.196219693009, 86.9238016980145, None, 96.5064916370046, None, None, None, 96.9896735670332, None, None]"
C=CCCc1ccncc1,"[None, 99.4382136849864, 64.8241897359162, 101.542878870987, None, None, None, None, None, None, 109.391133934005, None, 105.614784772015, 84.2844988440079, None, 88.3582872719954, None, 111.739900120996, 105.946109523999, None, None]"
CCCNc1ccccn1,"[89.9753779650504, None, 80.8426119790301, 103.574125504031, None, None, None, None, None, None, 99.4011906540442, None, None, 97.8832463830243, None, 89.696136460042, None, 93.5678669900403, 112.197354182054, 109.999190155039, 113.531438316039, 105.43531719804]"
CCCOc1ccncn1,"[90.4522848049877, None, 87.0800514389767, 107.497311772007, None, None, None, None, None, None, 100.226992498028, None, None, 98.0595764120428, None, 96.1889720830216, None, 115.045617532997, 106.389130878022, 106.655194694028]"
CCCNc1ccncn1,"[None, None, 86.6966434400173, 106.68280509003, None, None, None, None, None, None, 99.4206434330308, None, None, 98.0118857280206, None, 90.3506283470304, None, 98.2641443460257, 113.667607769016, 105.437199725036, 106.081651468049]"
CC(=O)OCc1ncc[nH]1,"[None, None, 102.253846567976, 84.7432079230268, 109.81281998201, None, None, None, None, None, 97.3147232290329, None, None, 89.3522615280184, None, 115.838161400029, 118.937428351016, None]"
CCCNc1cnccn1,"[None, None, 80.768565917003, 104.362904317001, None, None, None, None, None, None, 99.3591475510077, None, None, 97.9522723730284, None, 90.1410403410245, None, 93.1976366800477, 104.558687125042, 108.446105380037, 106.15381500301]"
CCCNc1ncccn1,"[None, 79.8630704299706, 90.319880406001, 109.792112184991, None, None, None, None, None, None, 99.2537260390241, None, None, 97.6874635749836, None, 89.9810255460361, None, 102.123952205018, 104.63022315104, 115.023654718016, None]"
CNC1CCC(C)(C)CC1,"[82.7401991949832, 82.7471017939658, None, None, None, 86.040269025998, None, None, None, None, 90.6806980810174, None, None, 93.5459041750244, 89.3710867980066, None, None, None, None, 99.3999356360117, None, None, None, None, None, None, None, None, None]"
COc1ccc(C=N)cc1,"[68.7662012740224, None, None, None, None, 109.880590953982, None, None, None, None, 96.8020483760075, None, None, 113.014370900024, 110.982496758018, 95.5827983890182, 90.512525669014, None, None]"
C[C@@H]1CNC(=O)C[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, 100.459798337011, None, None, None, 92.5481648650109, None, 106.820857070002, 95.2370409299994, None, None, 100.685701577011, None, None, 97.6686383049954, None]"
NCCOCc1cnc[nH]1,"[91.3540152380296, None, None, 76.1739450190106, 109.914476440003, None, None, None, None, None, 101.496443205033, None, 92.8926673060329, None, 94.8479853500186, None, 86.0590942960218, None, 115.193082148017, 115.076365474026, 99.1903476300058]"
OCCN(CO)CCO,"[96.2059148260145, 81.828428618038, 81.7280271780418, 80.2364382850267, 88.9437531690154, None, None, None, None, 91.7098128410231, None, 92.5789128060403, None, 92.0913383130229, None, 103.783086001039, None, None, None, None, None]"
O=N[C@@H]1CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.6560881250271, None, 97.6485580170461, None, 89.7601423780231, None]"
NCCc1ccccc1N,"[88.6670217000364, 73.2855210920265, 105.185568615993, None, None, None, None, None, 108.600472594039, None, 98.9343239580102, None, 92.6473112870103, None, 88.9970914340234, None, 110.208150652011, 111.893012317037, 110.736513230032, 111.294996240013, 94.2819722320209, None]"
CC(C)[C@@H]1CC(=O)OC1=O,"[88.1003810729689, None, None, None, None, None, None, None, None, None, None, None, None, 95.0243153790015, None, None, None, None, 92.563852590007, None]"
CCNC(=O)N(CC)N=O,"[84.3384646179786, 102.953519102993, None, None, 77.1252486629987, 78.4800405940024, 82.9372370210207, 48.2698748069782, None, 101.261754839055, None, None, 91.9369710990202, None, 112.204884290035, 94.9841548030315, None, None, None, None]"
CCNC(=O)N(N)CC,"[83.3859059559937, 95.2113130609574, 96.4958239839959, None, 78.1342831350193, 72.2080881390002, 75.0356436929596, 83.6814626949609, 101.035851599019, None, None, 91.3533877290312, None, 105.406451783971, 79.6032817040201, None, 92.3021813369899, None, None, None, None]"
NNC1=NCCCN1,"[65.2188928970254, 84.1759397870323, None, None, None, None, None, None, 78.1154578650312, None, None, 84.8724747770215, None, 98.5082453470158, None, 89.8410910390327, None, 94.7067958250184]"
C[C@@H]1CN=C(NN)N1,"[None, None, None, None, 90.2314016370104, 62.7534100360079, None, None, 100.761630165998, None, None, None, 86.7801021370206, None, 80.60415855899, 79.4213040940159, None, 89.6371506140126]"
C#CCOc1cncnc1,"[None, 118.692699841027, 56.6897905690148, 102.108264479987, None, None, None, None, None, None, 132.235599079042, 85.1466962100425, None, None, 108.467440686018, None]"
OCCCc1cnc[nH]1,"[96.341456770029, 87.9974695970503, 78.329438434026, 111.531567133023, None, None, None, None, None, 104.541116873051, 94.4306918650377, None, 96.8779769650298, None, 85.3493816170302, None, 115.302268714026, 114.804026568036, 93.5126461980371]"
NCCCCC1OCCO1,"[86.5598464780773, 81.1494638800401, 87.5877062200148, 90.3939264680637, 86.6928783860625, None, None, None, None, None, 98.552798486046, None, 90.8350652950557, None, None, None, 95.312342010059, None, 96.4581734440553, None, 92.3184965710557, None, None, None, None]"
CCN1CCN=C1NC#N,"[81.3101061840268, 72.6410693489772, None, None, None, None, 95.6072712400278, None, None, None, 98.9481291560466, None, None, 89.5304740840322, None, 90.2985450999835, None, 86.4123818630216, None, 84.2073152370244]"
C[C@@H]1CN=C(NC#N)N1,"[None, None, None, None, 100.159221526021, None, None, None, None, 101.014516293002, None, None, None, 87.2871294090246, None, 89.4589380579988, 92.2871211210279]"
CONc1cccnc1,"[52.4145717520007, 44.6987210880057, 84.6296287939926, None, None, None, None, None, None, 96.8717018750457, None, None, 74.2575325330337, 111.235382885021, 111.985256140019, 106.886118006052, 104.837928630015]"
C#CCNC1CC1,"[None, 115.574607620016, 67.3141454479788, 93.2603875799962, None, None, None, 131.638210511016, 78.8835288810182, None, 92.090083295026, 98.2277488240106, None, None, None, None]"
CC12CCC(C)(CC1)N=N2,"[95.9335759201313, None, None, None, None, None, None, None, None, None, None, 101.165745962084, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1C(=O)OC(C)(C)[C@@H]1C,"[None, None, None, None, None, 87.5180527210123, None, None, None, None, 110.344947614022, None, None, None, None, None, None, None, None, 99.749458149021, None, None]"
CCCCC/C=C(\C)C=O,"[None, 87.4446341679837, 88.5076344139751, None, 101.230379388992, None, 104.164611472967, 96.8798594920251, None, 100.204402173907, None, None, 97.1114103130112, None, 97.1264705290088, None, 97.1045077140286, None, 78.6576256410178, None, 106.537850511003, 89.1382809590236, None, None, 89.9985957979917]"
CN/C(=C/C=O)N(C)C,"[74.1753288539915, 95.3581501670147, None, 102.506732695015, None, 92.7765781410406, 76.1093115920311, None, 92.3705798180312, None, None, 89.2160920750055, 111.413595441035, 85.3449890540413, 89.6522108300102, None, None, None, None, None]"
CN/C(=C\N(C)C)C(C)=O,"[63.3740164370105, 95.9247907940108, None, None, 58.6281658700076, None, 95.7252429320153, None, None, 93.0570746640458, None, None, 83.9186610970398, 99.8730774220299, 89.8542687280351, None, None, None, None, None, 100.731509734038, None, None]"
CN(C)/C=C(\N)C=O,"[None, None, None, None, 103.912980363996, 100.685701577011, None, 89.3240236230184, None, None, None, None, None, 102.373073277996, 81.6690413320124, None, 90.2226165109969]"
CO/C(=C/C(C)=O)N(C)C,"[50.038195169008, 89.4827834000099, None, 96.506491636969, 77.9705032859691, None, 89.9904381810123, 65.1222565110197, None, 95.7986614850083, None, None, 108.580392306019, 94.1125448020206, None, None, 90.8708333080368, None, None, None, None, None]"
CN(C)C(=CC=O)N(C)C,"[73.1349189320144, None, 89.5568294620013, None, 101.827140447912, None, None, None, None, 90.9938250720473, None, None, None, None, None, 109.13699278904, 85.3418515090135, None, None, None, None, None, None]"
CN/C(C=O)=C\N(C)C,"[60.0582588810353, 94.4946977829832, 94.648437488023, None, None, None, 50.259078337021, None, 90.2841123929843, None, None, 78.4154071670229, None, 97.1038802050302, 88.7128298570277, None, None, None, None, None]"
CC1=CC(=O)O[C@H](C)O1,"[106.102986773996, None, None, None, None, None, None, None, None, 90.0400113919942, None, None, 117.097571962988, None, 103.369557570013, None, None]"
O=C1NC(=O)[C@H](C2CC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 121.267996777017, None, 106.441214124998, None, None, None, None, 108.559684509]"
NCC(=O)OC1CC1,"[84.1822148770164, 87.3423502010279, None, None, None, None, None, None, 101.626337568026, None, 78.2622949710172, None, None, None, None, None, None]"
C[C@H](CO)CC[C@H](C)CO,"[None, None, 97.9309370670109, None, 88.2196077829889, None, None, None, None, 99.4357036490284, None, None, None, 93.2051667880286, None, 104.216067211016, 94.2694220520169, None, None, None, None, None, None, None, None, None, None]"
CONC(=O)C(C)(C)CO,"[59.8593385279668, 61.2392308189785, 77.6103131200224, None, 85.2577653030475, 83.1035269059933, None, 79.267564388976, None, 97.7251141150312, None, None, 85.3493816170302, None, None, None, None, None, None, 93.9675902230299, None, 103.247820823999]"
O=C(O)C1(CO)CC1,"[None, 111.013244699011, 104.008361732005, None, 93.4869183290307, None, None, None, 111.36527724805, 90.8494980020193, None, 106.341440194, None, None, None, None]"
CC(C)(CO)C(=O)NO,"[82.5142959550185, None, 78.6494680240027, 97.341078607002, 89.2349173449937, None, 82.1459481719497, 73.6795967439947, None, None, None, None, None, None, 94.9270514839973, None, 103.931178124986, 85.1103006880274, 80.8739874289865]"
CCONC(=O)CCO,"[89.9283147899908, 58.2993511540174, 63.6601605410371, 81.3596793950087, None, 90.7070534590222, 85.9781456350122, 98.2365339500241, 101.048401779059, None, None, 95.5037322549325, None, 87.5801761120338, 96.5554373390237, None, 93.5810446790427, None, 106.161345111027]"
CCN(C)CCCO,"[83.1455700089941, 78.7636746619641, 78.6626457129695, 81.0176869899804, 84.1822148770164, 89.1803240619888, 99.4162508700062, 99.3346746999981, None, None, 92.2105650230072, None, 93.3256485160098, None, None, 91.9520313149822, None, 97.934074612003, None, 91.9620714589925, None, 107.681799418004]"
O=C(O)/C=C/c1ccc[nH]1,"[None, 110.602853812978, 107.544374946995, None, 127.21238953399, None, None, None, None, None, 113.391503808999, 107.246935680997, 106.432428998984, 117.494157650985, 117.435171804992, 118.154297118995, 91.656474576015]"
C=C[C@]1(C)CCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 107.706272269014, None, 104.997943425003, 100.220717408008, None, None, 97.1183129120294, None, 89.9923207080076, None, 90.4077316660289, None]"
COC1=NC(C)(C)C1(C)C,"[72.6341667499589, 105.948619559993, None, None, 86.394811610959, None, None, 82.3982067899906, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/C=N/C(C)(C)C,"[77.0750479430184, 95.6436667620072, None, 79.584456434032, 74.8919441320371, None, None, 96.8873896000417, None, None, 98.9751120430498, 99.8730774220299, None, None, None, None, None, None, None, None]"
CCO[C@]12CCCN1O2,"[88.649451448045, None, None, None, None, None, None, None, None, None, 101.554801542029, None, None, 94.3428406050455, None, 98.4881650590308, None, 97.9811377870268, None, None, None]"
COC(=O)CC(C)(C)N=O,"[93.8132230089916, 100.752845039949, None, 91.9614439500298, 51.1777515129845, 57.6084637450139, None, 38.0289279269378, None, 98.3407004440464, None, None, 94.0102608351362, None, None, None, None, None, None, None]"
O=C1CCN(C2CC2)CC1,"[None, None, None, None, 92.8958048509893, None, None, None, None, None, None, 90.3010551360128, None, 91.6288641800134, None, 98.7360311140114, None, None, None, None, None, None, None, None]"
CCCCC[C@](C)(O)C#N,"[88.902337575013, 87.7508585599952, 86.846618091031, 90.2634045960009, None, None, None, None, None, None, None, None, 96.7436900390122, None, 97.4314399030236, None, 95.9749915140268, None, 98.8489827340116, None, 101.861025934005, None, None, 105.649925276034]"
c1cc2cnnn2cn1,"[None, None, None, None, None, None, None, None, None, None, 109.783327059013, 114.33402232701, 118.644381648006, 110.621051574003]"
CC(C)C(C)(C)C(=O)O,"[87.7828615189858, None, 73.7046971040026, 77.9861910109652, None, 90.5759040779966, None, 111.38096497301, None, None, None, 95.9869141849967, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](C)C(=O)OC,"[None, 98.7931344330456, None, None, None, None, 99.2844739800179, 93.0263267229808, 110.528180242023, None, 87.4138862270256, None, None, None, 99.6195637860279, None, None, 98.1831956850161, None, None]"
COC(=O)C(C)=C(C)C,"[88.6695317359944, 95.7403031480129, None, 100.036229762046, 98.3130900480448, None, None, None, None, None, None, 86.7763370829945, None, None, 84.2424557410427, None, None, None, None, None]"
Cc1cnc(C)n1C(C)C,"[None, None, None, None, 106.227861064966, None, None, None, None, None, 86.9627072560233, None, None, 115.112133487007, 88.8446067470517, None, None, 92.0687479890442, None, None, None, None, None, None]"
C=C(C)CC(OC)OC,"[None, 99.4482538290324, 97.0881924799628, 75.1862458530074, 88.0564554430084, None, None, None, 110.186815346029, None, 87.9604465660368, None, None, 86.5159208480456, None, 94.1125448020206, None, None, None, None, None, None]"
C/N=C/CC(C)C,"[75.2734696040012, None, 89.7538672880032, 76.1199792450042, 87.941621296013, None, 87.6002564000188, None, None, 95.530715142007, 87.2406937430348, None, 95.3769754370385, None, None, None, None, None, None]"
CCCC(=O)O[C@H](C)CO,"[89.899449376028, 85.1354010479997, 94.0974845859873, None, 102.088811701, None, None, None, 97.4182622139855, 100.439090540028, None, None, 97.9767452240023, None, 92.4232905740052, None, None, 102.388761003028, None, None, 94.9521518440053, None, 104.547391962999]"
C=CC1(OC)CC1,"[None, 104.450755576994, None, 72.5281177290126, None, None, None, 109.058554164024, None, 106.009487933018, 94.1357626349976, None, None, None, None, None, None]"
O=C(O)C(=O)N1CCCC1,"[None, 113.45237218206, 88.7109473300325, None, None, None, None, None, None, None, None, 94.6239646370135, None, 97.7702947630598, None, None, None, None, None]"
CC[C@H](C)/C=N/O,"[90.0807994770339, None, None, None, None, 62.3536868029827, 100.228875025023, None, None, None, None, None, None, None, None, 103.274803711002, 82.424562168031]"
N[C@@H]1CC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 112.381841828016, None, None, 101.298150361035, None, None, 99.581913246016, None, 99.3396947720211, None, None, 113.323732837028, 97.9918054399999, None]"
O=CNCCCO,"[None, 102.39754612897, None, 87.9623290929964, 91.9539138419775, 99.8686848589697, 97.3975544170021, 114.242406012991, 95.5369902319912, None, 99.3842479110156, None, 96.5566923569849, None, 107.142141678012]"
C/C=C1\CCCC(C)(C)C1,"[100.257740438986, None, None, None, None, None, 86.9752574359916, None, None, None, 85.2916507889976, None, None, 106.025803167012, 84.1684096790156, None, 96.9225301040243, None, 97.7194665340098, None, None, None, None, None, None, None, 85.6455658650315, None]"
C=COCc1ccoc1,"[None, 101.797647525022, 56.1940584589823, 107.327256832972, None, None, None, None, None, None, None, 108.511993825013, 87.2256335270015, None, 118.301761734015, 117.891370848017, 118.115391561022]"
CC12OCC(CO1)OC2=O,"[102.89265073004, None, None, None, None, None, None, None, None, None, None, 103.725355173077, None, None, None, None, 104.246187643046, None, None]"
C[C@]12OC[C@H](COC1=O)O2,"[None, None, None, None, None, None, None, None, None, None, None, 103.242800752083, None, None, 95.4328237380402, None, None, 95.887767763033, None]"
CCCCC#CCCCO,"[89.0460371360068, 89.1100430539523, 77.8167635809649, 124.280667485937, None, 122.900147685998, 78.0131738979684, 87.06687375001, 95.1874677189819, 100.114040877992, None, None, 96.7349049129987, None, 98.6557099620002, None, 88.0526903890179, None, 85.4855510700074, None, 99.356637515014, None, 92.8889022520067, None, 103.800028743996]"
OCC[C@@H]1C=CC[C@@H]1O,"[97.5443915229881, None, None, None, None, None, None, None, None, 103.062078160004, 91.3558977649892, None, 97.5431365049913, None, None, 114.344062470984, 112.158448624009, 86.2824874999929, None, None, 106.407328639012]"
CC1(C#N)CCC1,"[82.2275243420291, None, None, None, None, None, None, 101.66273308997, None, None, None, None, 98.7416786950328, None, None, None]"
CC(C)CC1(C#N)CCC1,"[87.391923411974, None, 87.7100704749555, 81.0873404889829, None, None, None, None, None, None, None, None, None, 95.142914580023, None, None, None, 97.4935632940094, None, None, None, 98.9098511070363, None, None, None]"
CCC1(C#N)CCCC1,"[91.4807720559593, 76.4412638529778, None, None, None, None, None, None, None, 100.090195536017, None, None, 98.3482305520274, None, None, None, None, None, None, None, None, None]"
NC(=O)[C@@H]1CCC=CO1,"[104.300780926016, None, None, None, None, None, None, None, None, 117.180403151029, None, None, 98.7824667800369, None, 83.4543044370351, None, 111.773785607017, 110.103984158024]"
C=C=CC(C)(C)OC,"[None, None, None, None, None, None, 85.0337445900067, 90.5087606150235, None, None, None, None, None, None, None, None, 94.5016003820014, None, None]"
Nc1ccnc2[nH]ncc12,"[109.807172400989, None, None, None, None, None, None, None, None, None, None, 96.7160796430105, None, 114.108119087009, 106.315712324994, 103.912352854998, 113.857115487001]"
C[C@@H]1CCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5780276630024, None, None, None, 118.050130625009, 116.891749011008, 117.570713749006]"
C1CCN2CCCN2CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.3920356530005, None, 90.2295191100151, None, 91.5924686579983, None, 99.1608547070089, None, None, None, None, None, None, None]"
CN1CCCCCN1C,"[60.9047685219669, None, None, None, None, None, None, None, None, 100.297273505993, None, None, 87.769683830019, None, 97.668010795997, None, 96.184579519997, None, None, None, None, None, None, None, None]"
Cc1ccc(C#N)nn1,"[103.648171565916, None, None, None, None, None, None, None, None, 91.0289655759942, None, None, 111.380337464012, None]"
CN(C)N1CCCCC1,"[64.404386215013, None, None, None, None, None, None, None, None, 91.207178132008, None, None, None, None, None, 90.6832081170111, None, 98.7247359520043, None, 97.6887185930161, None, None, None, None, None]"
CC(C)N(C)N(C)C,"[81.0741627999805, None, 62.0091843619964, 63.2196492229722, 56.8039972070118, 62.8701267099986, None, None, None, None, 97.1333731280271, None, None, None, 91.8867703790043, None, None, 90.8852660150003, None, None, None, None, None]"
COC(=O)C1=NNCC1,"[91.5159125599776, None, None, None, None, None, None, None, None, 97.7840999609893, None, None, 87.4609494020138, 86.331433202012, None, None, None]"
C/C=C/C(=O)CC(C)C,"[101.474480390017, None, 95.9304383749966, None, 82.910881643016, 80.5156797899994, 88.1148137800038, None, 83.904855899039, None, None, 104.845458738032, 107.20928514102, None, None, 94.7118158970414, None, None, None, None, None, None]"
C[C@@H]1CC(C)(C)N=CO1,"[None, None, None, 75.5721638879962, None, None, None, None, None, 101.800785070014, None, None, None, 99.3064367949981, None, None, None, None, None, None, None, 104.774550220997]"
C[C@H](N)C1NCCN1,"[None, None, None, None, None, None, None, None, 100.605380425036, None, None, None, 98.5201680180214, None, 89.5668696060117, None, None, None, None, None, None]"
CCN1CCN(C)CC1,"[81.5993878329742, 82.1798336579712, None, None, None, 83.2384413409737, None, None, None, 99.4815118060198, None, None, 90.7528616160136, None, 92.008507125018, None, 91.8102142810192, None, 91.8761027260312, None, None, None, None, None, None]"
CC(C)/C=N/NC(C)(C)C,"[70.4416503040013, None, 90.9800198740108, None, 62.0198520150052, 74.1546210570438, None, None, None, None, None, None, 77.1748218740519, None, None, None, 99.9176305610244, 85.9794006530447, 101.163235926054, None, None, None, None, None, None, None, None]"
CC[C@@H]1C=CCC=CC1,"[89.0836876759831, None, None, None, None, None, None, None, None, None, None, None, 96.9262951580148, None, None, 103.958161012025, 104.171514072021, 73.2459880250193, None, 103.925530544036, 103.889135022021, 84.0780483830297, None]"
CCC/C=N/NC(C)(C)C,"[89.8185007149827, 70.2195121179915, 93.306823245986, None, 62.3417641320128, 74.1088128999811, 82.1120626860353, None, None, 100.58341761002, None, None, 97.3360585350147, None, 80.7095800710092, None, 99.6791771410201, 85.9097471540065, 101.138763075009, None, None, None, None, None, None, None, None]"
C1=C/C(=C2/NN=CO2)N=C1,"[None, None, None, None, None, None, None, None, None, None, None, 116.315695749, 116.512106066004, 77.8493940489895, 114.55365047699, 111.189574727994]"
C1=NNCc2cccn21,"[None, None, None, None, None, None, None, None, None, None, 110.797381602986, 89.6421706859999, 78.8446233230094, None, 117.879448177011, 117.727590999002, 118.786198682005]"
C/C=C\CCCCO,"[100.053172505039, None, 98.4731048429975, None, 88.2095676390142, 85.558342114002, 94.8304150980273, 85.8175033310254, None, None, 105.713303685016, 104.499073770014, 82.5494364590368, None, 94.1934934630302, None, 94.227378949016, None, 90.337450658028, None, None]"
COCC=C(OC)OC,"[86.4839178889837, None, 99.0585707399105, None, None, 47.7327271030146, None, None, 94.840455242002, None, None, 82.432092276012, None, 110.772281243013, 96.9972036750142, None, None, None, None, None]"
C=C=C(C)OC,"[None, None, 83.4204189509779, 71.3069852149924, None, None, None, 85.9216698250121, None, None, 95.4654542060291, None, None]"
CCN(N=O)C(=O)N(C)C,"[83.5697660930289, 70.0971478630151, None, None, 69.3918277470123, None, None, 91.2912643380097, None, 101.105505098022, None, None, 91.2241208750722, None, 94.082424370061, None, None, None, None, None]"
N#CC1(N)CCNCC1,"[None, None, 79.8141247280228, None, None, None, None, None, None, 102.699377957992, None, None, None, None, None, 97.1779262670216, None, None, None, None]"
NCC1(N)CCOCC1,"[86.1820860600323, 73.2761084570146, 86.4349721870359, None, None, None, None, None, None, 97.8004151950194, None, 89.2939031910231, None, 98.5446408690309, None, None, None, None, None, None, None, None, None]"
NCC1(N)CCNCC1,"[88.7649131040389, 73.8402390480528, 86.8836411220446, None, None, None, None, None, None, 98.4599271540308, None, 89.6791937170491, None, 100.813713413045, None, None, None, None, None, 93.7617672710145, None, None, None, None]"
O=C(O)C1(O)CCOCC1,"[None, 109.066084271934, 86.9777674719853, 86.354651034989, None, None, None, None, None, None, None, 103.702764848992, None, None, None, None, None, None, None, None]"
N#CC1(N)CCOCC1,"[None, None, 79.6108118120368, None, None, None, None, None, None, 102.150935092022, None, None, None, None, None, None, None, None, None]"
N#CC1(O)CCNCC1,"[None, None, 87.0555785880028, None, None, None, None, None, None, 106.03270576603, None, None, None, None, 95.5746407720031, None, None, None, None]"
N#CC1(O)CCOCC1,"[None, None, 86.7688069750135, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=N)C(C)(C)O,"[None, 103.46933150101, None, 96.1017483319921, None, None, 90.0161660499831, 98.1430351090105, None, None, 98.1618603789986, None, None, None, None, None, None, None]"
C=CC(=C)OC(C)C,"[None, 112.399412080007, None, None, 67.5243609629832, 86.8666983789803, None, 112.132093246005, None, 109.12067755501, 111.228480286003, None, 94.3886487620012, None, None, None, None, None, None]"
C=CC(=C)OC(C)(C)C,"[None, 107.713174867997, None, None, 63.4254721750233, 82.962337380993, None, None, None, None, 108.936189909048, 112.278302843028, None, 98.8527477880378, None, None, None, None, None, None, None, None]"
C=Cc1ccc(CN)cc1,"[None, 114.59945863391, None, None, None, 94.3773535999941, 74.3673466080061, None, None, None, 108.949995107013, None, 101.423024652005, 110.087668923994, 110.093316505016, 76.8987179139999, None, 99.3786003299942, None, None, None]"
O=CNCCCCNC=O,"[None, 101.532838727013, None, 85.3393414729842, 93.0194241239625, None, None, None, None, 92.9347104089981, 112.138368336024, 88.836449130001, None, 95.7779536880249, None, None, None, None, None, None, None]"
C=C(C)C(=O)C(=O)OCC,"[None, 94.5612137369579, 91.0797938049729, None, 76.4971121539794, None, 91.785741429974, None, 90.4591874039703, 107.88134728, None, 87.8713402880121, None, None, 96.0308398149928, None, None, None, None]"
C=C[C@@H]1CCC(=O)C1,"[None, None, None, None, None, None, None, None, 109.140130333997, None, 105.791114800998, None, 97.6140450220262, None, 89.8078330620097, None, 90.5420185920108, None]"
O[C@]12CCCCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 97.2915053960202, None, 95.327402226021, None, 95.0331005050149, None, 93.9468824260465, None, 96.4876663670165, None, None, 106.109261864015, None]"
C[C@@H]1CCC[C@@H]2C[C@]12O,"[None, None, None, None, None, None, None, None, None, None, 99.9383383580078, None, None, None, 96.418012868014, None, 96.2780783610106, None, 93.6852111729937, None, None, 107.097588539017, None, 90.7045434229929]"
CC(C)COCN(C)C,"[89.2292697639723, None, None, None, 81.501496429043, 81.0465524040145, 80.9963516839986, None, None, None, None, 96.2780783610106, None, None, None, 93.8885240890155, None, 94.386766235006, None, 92.9014524320107, None, None, None, None, None]"
CC(C)=CCC[C@]1(C)CO1,"[97.5870621349874, None, None, 99.2436858950138, 72.2946843809956, None, None, None, None, None, 87.3906683940129, None, None, None, None, None, 106.665234838003, 83.5390181519995, None, 96.6018730050135, None, 98.3538781330132, None, None, 102.677415143012, None]"
OCc1cc(CO)ncn1,"[87.3329375659803, None, None, None, None, None, None, None, None, None, 103.882232423002, None, None, None, None, None, None, None]"
NN=c1ccn(O)cc1,"[65.5596302840212, None, None, None, None, 26.7268633279727, None, None, None, 75.365713427018, None, 114.563063112002, 96.630738419012, None, None, None]"
C1=Nn2cnnc2CC1,"[None, None, None, None, None, None, None, None, None, None, 106.350852829012, 118.60673110803, 87.0518135340123, None, 81.4443931100088, None]"
CN1CCCC/C1=C/C#N,"[73.5409172549881, None, None, None, None, None, None, None, None, None, 91.8761027259956, None, None, 88.1010085820029, None, 97.7608821280122, None, 97.6247126749993, None, 86.6903683500332, None, 105.013631149999]"
CNN(C)C(N)=O,"[64.9452989729671, 70.4203149979839, 72.3197847409679, 76.2756014770036, 100.164241598044, None, 93.6318729080214, None, None, 78.7009237620155, 92.8286613880161, None, None, 110.651799515032, None]"
C/C=C\C(=O)C(C)(C)C,"[101.311955558964, None, 92.5939730220023, None, None, 76.4538140330174, None, None, 83.8885406650088, None, None, 103.840189320001, 103.823246577009, 99.4269185230149, None, None, None, None, None, None, None, None]"
CCCC1=C(C)CCC1=O,"[89.7080591309762, 76.5993961209709, 107.635363751979, None, 105.713931194015, None, None, None, None, None, 99.3290271190124, None, None, 97.6115349860326, None, 88.0740256949997, None, 86.0628593500123, None, None, 83.3400977989667, None, 91.8698276360114, None]"
CC[C@@H]1C(=O)CC[C@@H]1C,"[88.4172731179892, None, None, None, None, None, None, None, None, 98.7586214380257, None, None, 95.7340280580288, None, None, 89.9389824430352, None, 97.2419321850027, None, None, 100.634873348033, None, None]"
Cc1oc(=O)cc(O)c1C,"[104.793375490949, None, None, None, None, None, 115.750310139965, None, 107.567592780007, None, None, None, None, 116.00884384799, 89.3804994329828, 88.943125660017, None, None]"
C[C@H](O)C(=O)C(=O)CO,"[None, None, None, None, 76.4343612540308, None, None, 87.7803514829921, 100.543884543013, None, None, None, 108.464930650025, 73.9287178170078, None, 113.118537394011]"
CC[C@H](O)C#C[C@H](C)O,"[None, None, None, None, None, None, None, None, 99.524182418019, None, None, 98.2980298320115, None, None, 104.928917435035, None, 102.816722141017, None, None, 104.986020754033]"
CNC[C@H](C)N,"[82.5632416570376, 84.5681329120408, None, None, None, 91.6194515450372, None, None, 93.0263267230521, 91.3784880890392, None, None, 100.494311332031, None, None, 100.880856876018, None]"
CN(C)C[C@H](O)CN,"[80.4497913450231, None, 80.5464277310288, None, None, None, 88.7511079060024, 92.5192994510125, None, None, None, None, None, 93.6394030160024, None, None, 106.065963743018, 90.0914671300069, None, 101.284345163034, None]"
CN(C)c1ccnc(N)c1,"[78.4329774189786, None, 97.5594517390571, None, None, None, None, 106.599973902025, None, None, 90.4955829260211, None, None, None, None, None, 111.991531230038, 105.521285931037, None, None, 111.326371690041]"
CN(C)c1cccnc1N,"[65.91103532399, None, 96.49645149303, None, None, None, None, None, 104.768275131048, None, 91.4958322720283, None, None, None, None, None, 109.872433337038, 112.733246868056, 106.574873542017, None, None]"
CC#CCC#CC,"[None, None, 110.045625820993, None, None, None, None, None, None, 78.595502250032, None, None, None, None]"
COC1=CCCCCC1,"[60.2496491260158, 98.8678080039997, None, None, None, None, None, None, None, 97.0166564540364, None, None, 106.485767264028, 84.427570896039, None, 97.3354310260163, None, 97.6742858860168, None, 97.4628153530157, None, 89.4168949550336, None]"
CO/C1=C/CCCCCC1,"[61.0497231009933, 100.164241598008, None, None, None, None, None, None, None, None, 96.9219025950259, None, None, 113.691453111027, 88.1217163789863, None, 96.169519304035, None, 94.0416362850569, None, 99.3102018490599, None, 96.4481333000093, None, 93.332551114921, None]"
Cn1cnc2nccnc21,"[96.3125913559948, None, None, None, None, None, None, None, None, None, None, 94.2355365660311, None, None, 113.74667390303, 107.448993579022, 108.445477871038]"
N=c1c(N)nccn1O,"[None, None, 105.916616601002, None, None, None, None, 48.663950458982, None, 99.5957184440168, 82.5695167470217, None, 110.556418146988, 106.104869300991, 68.3633404960051]"
CN1CCN(C#N)CC1,"[79.0435436760065, None, None, None, None, None, None, None, None, 89.3911670860272, None, None, 88.8527643640311, None, 91.3395825310304, None, None, None, None, None]"
CN[C@@H]1CCCC[C@@H]1C,"[81.6470785169965, None, None, None, None, None, None, None, None, 90.3205079149994, None, None, 92.3454794580233, None, 98.053301322023, None, 96.7518476560272, None, 96.8892721270013, None, 97.5123885639975, None, None, 98.649434872016, None, None]"
CC1(C)CC(C)(C)N2O[C@@H]21,"[84.3070891679865, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4345774480157, None, None, None, None, None, None, None, None]"
CC1(C)CC(C)(C)C(=O)N1,"[81.5178116630018, None, None, None, 79.8116146919578, None, None, None, None, None, None, None, None, None, None, None, 96.4230329400013, None, None, None, None, None, None, None, 109.485887793015]"
CC(C)(C)NC[C@H](O)CN,"[80.5621154560248, None, None, 82.2388195040719, 83.5415281880645, None, None, None, 88.3407170200755, 100.168006652034, None, None, None, None, None, None, None, None, 95.2144506060565, 88.953165804063, None, None, 105.464810121037, 90.7001508600396, None, 99.3597750600418, None]"
C[C@]12CCC(=O)[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, 98.8119597030337, None, None, 99.6641169250224, None, 92.576402770011, None, None, 101.026438964007, None, 102.045513580003, None]"
C[C@]12CC[C@@H]1CCC2=O,"[None, None, None, None, None, None, None, None, None, None, 98.4040788530291, None, None, 102.191723177026, None, 100.683819050016, None, None, 99.2769438720369, None, 92.6077782200388, None]"
CC(C)[C@H](O)CO,"[88.025707501979, None, None, None, None, 96.4619384980101, None, None, None, 94.202278589008, None, None, None, None, 103.692724705017, 93.1411608700119, None, 102.728870881025]"
C=C[C@](C)(O)C(=O)OCC,"[None, None, None, None, None, None, 101.200258956996, None, 90.923544063975, 110.060058527992, None, 108.35386155702, 103.981378845002, None, None, 111.332019270991, 96.6363859999977, None, 101.647672874008, None, None]"
COC(=CC(C)=O)OC,"[52.1240350849852, 101.820237849001, None, 101.968329972912, 82.8042051129999, None, None, None, None, None, None, 111.934427911004, 95.9034554879934, None, None, None, None, None]"
CC=C=C(C)C(C)=O,"[None, None, None, None, None, 86.8171251679985, None, 89.0435271000132, None, None, None, 91.3044420270121, None, None, 95.0971064230317, None, None]"
CN(C)C(=O)C1CCCC1,"[90.0149110319862, None, 91.7455808540397, None, 80.7033049810251, None, None, None, None, None, 91.0465358280568, None, None, None, None, None, 90.0280887210243, None, None, None, None, None, None, None, None]"
COC(=O)C1=NOCC1,"[94.2907573580344, None, None, None, None, None, None, None, None, 98.1493101990303, None, None, 92.6542138860285, None, 83.053326186013, None]"
O=C1CCCNCC1,"[None, None, None, None, None, None, None, None, 93.3099607910137, None, 97.4276748490331, None, None, None, 96.8265212270171, 90.2100663310285, None, 92.5820503510324, None]"
NC(=O)C1CC=CC1,"[101.771919656016, None, 83.4373616939708, None, None, None, None, None, 112.549386731021, None, None, None, None, None, None, None, None]"
N#Cc1cccc(CO)n1,"[None, None, None, None, None, None, 98.1380150369875, 86.8177526769969, None, None, None, None, None, 77.6473361510003, None, 103.763633222016]"
NCc1cccc(CO)n1,"[76.9438985620285, None, None, None, None, None, None, 86.8886611939962, None, None, 100.234522606009, None, 74.5436766370246, None, 112.544366659034, None, None, 78.2622949710172, None, 103.838934302005]"
C=C1COCC1=C,"[None, None, None, None, None, None, None, 110.005465245023, None, 77.5983904490169, None, None, None, None, None]"
C=C1CN(C)CC1=C,"[None, None, None, 79.3579256850332, None, None, None, None, 110.096454050008, None, 75.6587601300272, None, 94.2443216920089, None, None, None, None, None, None]"
C=C(CO)C(=C)CO,"[None, 87.916520936005, 84.0567130769766, 111.026422387978, None, None, None, 110.090806469022, None, 79.9170362040127, None, 103.528944856003, None, None, None, None, None]"
CNC(=O)[C@H](N)C#N,"[102.336050247018, 103.663859291019, None, None, None, None, None, 92.8512517119948, None, None, 111.401045260995, None, 101.707913737999, None]"
NN=C1CCCCCCC1,"[64.2142509880293, None, None, None, None, None, None, None, None, None, 86.7299014170047, None, 92.4301931730234, None, 95.4805144220268, None, 95.996954329007, None, 94.5041104180307, None, None, None, None, None, None, None]"
CN(C)[C@@H]1CCCNC1,"[77.5676425079875, None, None, None, None, None, None, None, None, 90.0475415000109, None, None, None, None, None, None, 96.7261197870208, None, 98.6023716969922, None, 90.6700304280087, None, 93.6538357230016, 91.6100389099896, None]"
CN(C)[C@@H]1CCNC1,"[78.5051409539747, None, None, None, None, None, None, None, 92.0016045259997, None, None, None, None, None, None, 97.1823188300105, None, 88.8828847960264, None, 90.5024855250036, 89.0140341770163, None]"
CCN1CCC(N)CC1,"[81.2573954279816, 80.5439176949994, None, None, None, 87.6435545210521, None, None, None, 99.3472248800378, None, None, 90.5884542580363, None, None, None, None, None, 90.8394578580446, 99.5881883360358, None, None, None, None, None]"
CCCCNC(C)(C)CN,"[89.0843151850529, 87.58958874701, 79.9898272480073, 81.6382933910186, 82.6805858400267, 81.6872390930378, None, 73.9701334110102, 88.1512093020189, None, None, None, 97.0574445390404, None, 97.3925343450148, None, 89.5135313410393, None, 94.1501953420325, None, None, None, None, None, None, 91.2134532220278, None, 97.97988276903, None]"
CCO[C@@H]1OCCCC1=O,"[88.7774632840072, None, None, None, None, None, None, None, None, None, None, None, None, 94.7507214550145, None, None, 95.9103580870473, None, 98.7165783350249, None, 89.7080591310475, None]"
CO[C@@H]1OCCCC1=O,"[None, None, None, None, None, None, None, None, None, 96.610658131027, None, None, None, 95.9919342570197, None, 98.5314631800285, None, 89.6760561720213, None]"
CC[C@@H]1CCNC(=O)C1,"[89.4777633279869, None, None, None, None, None, None, None, None, 99.826014247006, None, None, 97.4044570160204, None, None, 98.4756148789912, None, 89.6616234649864, None, 107.644148877993, 92.964203331995, None]"
C[C@@H]1CC(=O)N[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.651816091026, None, None, None, 92.8638018920344, None, 107.497311772042, None, 101.139390584043, None, None, 98.7510913300447, None]"
CCc1cc(C)cc(=O)[nH]1,"[77.0574776910271, 103.405325583029, None, None, 102.533715582054, None, None, None, None, None, 99.9665762630435, None, None, 85.8997070100676, None, 114.848579706995, 90.6405375050475, None, None, 114.586908454049, 97.135255655058]"
Cc1ccoc1/C=N/O,"[111.525292043003, None, None, None, None, 122.835514258983, None, 63.552856501987, None, 87.4251813890328, None, None, 118.308036823999, 117.694333022051, 103.487529262, 89.146438576003]"
CCc1cc(C)[nH]c(=O)c1,"[79.3347078520205, 100.441600575986, None, None, 105.579016758963, None, None, None, None, None, 100.112158350997, None, None, 87.0273406830385, None, 114.553022968027, 88.3375794750477, None, None, None, 114.546120369045]"
CC[C@@H]1C[C@H](C)CC(=O)N1,"[89.9552976770297, None, None, None, None, None, None, None, None, None, 99.1665022880303, None, None, 98.4316892490307, None, None, 98.301794886002, None, None, 100.740922369015, None, None, 93.0137765430125, None, 106.763126242005]"
O=NN1CCCCC1=O,"[None, 46.3427946679568, None, None, None, None, None, None, None, 90.4133792470146, None, 97.8537534599918, None, 97.6661282690018, None, 90.8413403850042, None]"
CN(C)NCc1ccco1,"[63.9268518660059, None, 62.6442234700339, 49.5525032029858, 102.053043687983, None, None, None, None, None, 93.1411608700119, None, None, None, None, None, 78.5685193630287, 77.2563980440243, None, 118.433538624039, 118.269131266026, 117.775909192023]"
C=C(C)CC[C@H](C)O,"[None, 97.9704701340181, 95.6894749189986, 77.0154345879906, None, None, None, 110.735258212036, None, 87.6366519220339, None, None, 84.2437107590038, None, 96.5303369790158, None, None, 100.210049755035, None, None, 104.202262013015]"
CC1=CC[C@](C)(CO)CC1,"[100.802418250966, None, None, None, None, None, 95.6781797569914, None, None, None, 88.1016360910014, None, None, 108.122310736034, 83.4404992390343, None, 99.3704427130148, None, None, 93.6789360830096, None, 102.143404984005, 97.1383932000144, None, None, None]"
O=NOC[C@@H]1CC=CCC1,"[None, 40.5502590889926, 62.2940734479905, None, None, None, None, None, None, None, 95.8601573670313, None, None, 84.6108035240044, None, 108.172511456014, 108.295503220025, 83.6362820470036, None, 97.8343006810052, None]"
C[C@]1(CO)CC=CCC1,"[None, None, 95.7679135440145, None, None, None, None, None, None, 99.7814611080115, None, None, 93.6149301650285, None, None, 83.9042283900405, None, 107.700624688028, 107.920880347007, 83.4725021980248, None, 96.8754669290362, None]"
CC/C(C)=N/OCCO,"[76.384788043049, None, 98.8245098830377, None, 55.2960930800022, 68.5597508130086, None, 98.2315138780368, 100.225737480031, None, None, 84.026592645017, None, 88.869707107024, None, None, 96.9306877210394, None, 92.3737173630233, None, None]"
C[C@@]12CC[C@@H]1CC[C@H]2O,"[None, None, None, None, None, None, None, None, None, None, 98.7008906100288, None, None, 97.8361832080361, None, 97.4201447410164, None, None, 96.027074761038, None, 98.0959719340223, None, None, 102.190468159029]"
O=CC#CCO,"[None, 114.819714292996, None, 120.870156070987, 79.922056276, None, 77.0982657760311, None, 104.554294562018]"
C#C[C@@H]1CCOC(C)(C)C1,"[None, None, None, None, None, None, 84.1426818099736, None, None, None, 131.45686041001, None, 99.7739309999949, None, 93.2547399990105, None, None, None, None, None, None, None, 99.6597243619978, None]"
CN1CCCCCC1=N,"[82.7088237449911, None, None, None, None, None, None, None, None, 86.8196352039921, None, None, 86.0264638279972, None, 93.4524053340108, None, 94.4702249320093, None, 92.8669394370265, None, 88.2773386109858, None, 93.1336307619952]"
C/C=C1/CCCN(C)C1=O,"[101.150058237016, None, None, None, None, None, 94.0780318070364, None, None, None, 84.3146192760388, None, None, 104.35160915503, 84.4740065620288, None, 98.0482812500357, None, 89.0560772800172, None, 91.6131764550173, None, None]"
C=C1CNCC1=C,"[None, None, None, None, None, None, None, 109.482750247988, None, 75.2584093880036, None, 92.1089085650142, None, None, None, None]"
C=C1CCN(C)C1=O,"[None, None, None, None, 96.2925110679742, None, None, None, 110.54135793099, None, 82.8506407790254, None, None, None, 91.0986190750324, None, None]"
C=C(CO)OC(C)(C)C,"[None, 90.5765315869951, 84.2706936459714, 97.1842013569701, 58.2441303619784, 81.8616865949897, None, None, 106.901805731012, None, 79.8247923809959, None, 105.01739620399, 97.4213997590133, None, None, None, None, None, None, None, None]"
CCCCC1=CCCO1,"[89.2424474529747, 88.3099690789747, 75.5872241039938, 107.74392280899, None, None, None, None, None, 99.6703920150066, None, None, 97.0950950790167, None, 97.7960226320305, None, 85.3851496300112, None, 116.836528219005, 81.744969920999, None, 92.2751984499867, None]"
CN(CC(C)(C)O)N=O,"[70.1385634569818, 72.1139617889882, 76.8786376259793, 83.9789019609947, None, 97.2413046760042, 44.757079425001, None, 90.7315263100318, None, None, 92.2256252390049, None, None, None, None, None, None, None, 104.241795080022]"
CCCC/C(=N\C)NO,"[89.3403388570129, 87.6404169759887, None, 96.291256050013, None, 82.0775496910154, None, 61.5787131880132, 97.9472523010411, None, None, 97.1791812850184, None, 96.925040140018, None, 91.6131764550173, None, None, None, None, 77.5425421480152, 71.3440082460416]"
CC(C)N(C[C@H](C)O)N=O,"[79.3027048930299, None, 68.4242088690298, 70.2797529820177, None, None, None, 44.2437770630129, None, None, None, None, 88.5339897920512, None, None, None, 89.605147655022, None, None, 101.55040897904, None, None, 107.196107452018]"
CC1=CC(C)(C)OC1=O,"[111.729859976986, None, None, None, None, None, None, None, None, 89.4294451350019, None, None, None, None, None, None, None, None, None]"
CC[C@]1(C)COC(=O)C1,"[90.134765250969, None, None, None, None, None, None, None, None, None, None, None, 97.8631660950037, None, 100.710801937019, None, None, 96.3659296210028, None, 94.9609369700188, None]"
CC(=O)C=C=C(C)C,"[86.3464934180096, None, None, None, None, None, None, 95.2778290150391, None, None, None, 90.3318030770422, None, None, None, None, None]"
CCC(=O)[C@@H]1CC1(C)C,"[84.6710443880307, 84.0454179150051, None, None, None, None, 96.7286298229788, None, None, 100.28284079903, None, None, 89.5913424570212, None, None, 110.399540897027, None, None, None, None, None, None, None]"
CCC(=O)C=C=C(C)C,"[84.7344227969777, 84.972876216982, None, None, None, None, None, None, 100.314843757985, None, None, 89.7538672880032, None, 89.3083358979867, 90.2954075549914, None, None, None, None, None]"
CC[C@]1(C)CC(=O)OC1=O,"[91.4311988450131, None, None, None, None, None, None, None, None, None, None, None, None, 98.796271978002, None, 101.963309900996, None, None, 93.1712813020072, None]"
CC1=C(C(C)(C)O)C1(C)C,"[99.4545289189809, None, 92.5519299190014, 69.3453920809512, None, 80.6462016619909, None, 88.2603958679929, None, None, 86.1306303219839, None, None, None, None, None, None, None, None, 105.019906240019, None, None, None, None, None, None]"
CCN(C)N(CC)CC,"[81.9106322970445, 65.8307141720145, 69.607063334004, 56.1306800499996, 63.4260996840217, 81.7920330959872, None, None, 100.544512052047, None, None, 90.1843384620222, None, 92.0047420710275, None, None, 90.173043300015, None, 99.1872100850137, None, None, None, None, None, None, None]"
CCN(C)N(C)C(C)=O,"[83.9079934440667, 66.889321855017, 66.9665054620362, 69.7011896840517, 75.7158634490614, 78.7555170450203, 87.2068082570134, None, 100.645541001077, None, None, 91.3646828910383, None, 92.6730391560167, None, None, 92.4841589470655, None, None, 96.7041569720406, None, None]"
CCN(C)N(C)C,"[82.044291714028, 63.9086541050161, 63.9977603830052, 57.2702363940117, 64.4796872950012, None, 100.312333722027, None, None, 90.8206325880208, None, 92.1547167220412, None, None, 91.1325045610182, None, None, None, None, None]"
C[C@@H]1CNCCN1C(=O)O,"[None, None, None, None, None, None, 99.7343979330233, None, 110.533827823009, None, 100.889642002032, None, None, None, 91.8284120420446, None, 96.9921836030268, 94.5041104180307, None, 93.1223356000237, None, 112.792860223013]"
O=C1CCC=C(O)N1,"[None, None, None, None, None, 114.335277344971, None, None, 90.9524094780091, None, 81.9991110659994, None, 113.908571225014, 72.6529920200184, 87.4502817490051]"
NC(=O)c1ncccc1N,"[None, None, 103.542750053968, None, None, None, None, None, 113.347578179003, None, 116.007588830029, None, 107.762120570016, 111.827123872025, 111.650793843007, 98.5797813730135, None]"
CCNc1cccc(N)c1,"[81.7888955509951, 76.544802837966, 101.176413614985, None, None, None, None, None, None, None, 100.743432405008, None, None, 89.8843891600304, None, 90.2012812050151, 112.677398566983, 110.356870285028, 112.884476536995, None, None, 112.695596328009]"
CNc1cccc(N)c1,"[76.5862184320041, 101.45691013799, None, None, None, None, None, None, None, 91.0001001619957, None, None, 90.2452068350112, 112.649788171017, 110.352477722003, 112.871298847993, None, None, 112.708774017011]"
CNC(=O)Cc1ccco1,"[99.1131640230223, 100.608517969957, None, 74.089987629993, 107.669249237965, None, None, None, None, None, 92.6956294799953, None, None, 108.53521165799, 82.3498885969699, None, 118.191320150044, 118.412203317986, 118.116646579019]"
CC(C)(O)C#CC(=O)O,"[69.3409995180336, None, 80.6844797110013, 119.526031792992, None, 122.767115777977, None, 106.818974543007, None, None, None, None, None, None, None, 112.405687170027]"
C=COCOC(C)=O,"[None, 97.2814652520099, 66.8623389680138, 93.5327264859864, 96.5466522130103, 96.3427117880258, None, 112.952875018037, None, 109.177153365046, 96.6332484550413, None, 97.2613849640249, None, None]"
CCCCCC(=O)/C=N/O,"[88.8226439319645, 87.6096690349593, 87.9529164579845, 82.4766454150065, 87.1471949019855, None, 94.1238399639921, None, 63.8584533850002, 100.137258711005, None, None, 96.7713004350138, None, 97.2990355040012, None, 97.8556359870227, None, 89.2085619670246, None, 105.388881532015, 80.5043846279922]"
CCCC(=O)/C=N/O,"[89.3748518520327, 82.2902752420134, 87.1791978610118, None, 94.1778057380342, None, 63.8634734570232, 100.174909251017, None, None, 97.6334978010485, None, 89.4652131480186, None, 105.410844347031, 80.4861868670382]"
CC(C)CC(=O)/C=N/O,"[88.1687795540102, None, 80.6725570400314, 87.2306535990245, None, 93.2559950170073, None, 63.8452756959978, None, None, None, 94.8291600800305, None, None, None, None, None, 105.33052319502, 80.434103620027]"
CC(C)C(=O)/C=N/O,"[78.367716482965, None, 84.442631112001, None, 93.0413869390141, None, 63.540306321983, None, None, None, 86.7267638720126, None, None, None, 104.73689968102, 80.4303385660008]"
C=C(C)/C(=N\O)C(C)=O,"[None, 87.9460138590019, None, None, 62.6768539379872, None, None, None, 110.676899875005, None, 88.4687288560019, None, None, 78.0909850140216, 94.70616831602, None, None]"
CCC/C=C(\CC)CO,"[89.731904473023, 72.7671986579797, 99.229880697013, None, 97.525566253, 76.328939741976, 94.2010235710112, 82.183598712033, 100.144161310023, None, None, 97.0806623720175, None, 82.8180103110364, None, 106.402936076023, 84.9816613430312, None, 99.9916766230158, None, None, 81.463845889031, None, 103.068980759022]"
CCC1=CO[C@H](CC)C1=O,"[78.4530577070349, 110.085158888, None, None, None, None, 90.3876513780082, None, None, None, 100.369437041025, None, None, 86.2893900990468, None, 112.046752022042, None, 97.8801088380322, None, 99.9565361190332, None, None]"
CC/C=C/[C@H](C)C(=O)OC,"[75.7648091509735, 99.4476263199626, None, None, None, None, None, 100.280958271999, None, 100.426540360024, None, None, 83.1738079139942, None, 106.456901849994, 108.593569995021, None, 100.850736444023, None, None, 98.2697919270115, None, None]"
CC/C=C(\C)CC(=O)OC,"[74.0780649590231, 98.763014000979, None, 99.3258895739846, 92.774695613974, 79.8605603939769, None, 100.250837840004, None, 100.35751437002, None, None, 82.1748135860195, None, 106.19209305202, 87.8707127790137, None, None, 81.5083990279899, None, 98.1737830500042, None, None]"
CCC/C(C)=C/C(=O)OC,"[89.445132859998, 73.2547731509972, None, 99.8191116479878, None, 106.712925522025, None, 98.6055092420199, 93.3174908989947, 99.6258388760121, None, None, 97.0963500970135, None, 83.9268187140192, None, 86.6746806250371, None, None, 111.912465096024, 97.4107321060402, None, None]"
C/C=C(\CC)CC(=O)OC,"[100.873954277, None, 97.7439393849837, 76.0296179490183, 92.2300178019938, 79.635284662975, None, 100.202519646983, None, 85.4648432729884, None, None, 106.219075938988, 84.1087963239878, None, 99.7488306399869, None, None, 80.8532796320031, None, 98.1850782120113, None, None]"
CCC/C=C/CC(=O)OC,"[89.6402881590046, 74.0843400489716, 99.992931640977, None, 96.0277022700007, 79.3667108109753, None, 101.004476148991, None, 99.9684587900031, None, None, 97.3398235890052, None, 84.1075413059909, None, 106.17577781799, 108.213299541018, 79.5587285649899, None, 98.2365339499884, None, None]"
CC/C(C)=C/C(=O)OC,"[74.9107694020252, None, 99.4231534689887, None, 106.687197652983, None, 98.6067642600168, 93.3589064930328, 100.270918128024, None, None, 83.3175074750237, None, 86.8252827850136, None, None, 112.015376572014, 97.4753655330197, None, None]"
C=C(O)N(CC)CC,"[None, 108.773665077994, None, 66.6345532009825, 81.4330979480017, None, None, 113.010605846034, None, 73.1913947420145, 90.8369478220153, None, 101.802040088011, None, None, None, None, None, None, None]"
CCCC[C@](C)(O)CC#N,"[89.4871759630345, 86.838460474016, 88.9531658040273, None, None, None, None, None, None, 99.7971488330433, None, None, 97.1697686500422, None, 96.3740872380179, None, 97.4797580960443, None, 101.293130289047, None, None, 104.770157658043, 93.4699755860378, None]"
N#CC1(CO)CCCCC1,"[None, None, 80.7415830299998, 96.7537301829868, None, None, None, None, None, None, 94.6816954650104, None, 103.415365727004, None, None, None, None, 97.7771973620067, None, None, None, None, None]"
C[C@H](O)C(C)(C)C#N,"[None, None, None, 80.7528781919712, None, None, None, 100.300411050985, None, None, None, 103.521414747986, None, None, None, None, None, None]"
CC1=C[C@@H](O)NC1=O,"[111.365904757013, None, None, None, None, None, None, None, 88.2421981070388, None, None, 114.749433285031, None, 105.345583411017, 110.94547372704]"
C[C@@H]1OO[C@@H]1C,"[None, None, None, None, None, None, 99.7689109280075, None, None, None, None, 99.7500856580194, None, None]"
CCCNC(C)(C)CC,"[89.3095909160192, 79.12072728299, 82.0072686830145, 81.2530028649927, 81.7813654429785, None, 78.6224851369995, 88.9826587269885, 100.070742756995, None, None, 97.2162043160319, None, 89.4018347390003, None, 93.8232631530019, None, None, None, None, None, None, 96.3056887570122, None, 98.801292050025, None, None]"
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.321118848004, None, None, None, 97.2231069150145, None, None, 96.9149999960077, None, 97.668010795997, None, 97.5525491400032, None, 97.4057120340172, None, None, 92.5632250810086]"
Cc1coccc1=O,"[109.16523069404, None, None, None, None, None, None, None, 90.7917671740224, None, None, 111.792610877006, 111.348334505022, 115.233242724022]"
CCC1(CC)NO1,"[None, 94.4488896259561, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 79.3372178880141]"
CC1(C)C[C@H](CO)CCO1,"[84.1119338690155, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.5904490260223, None, None, 93.8163605540193, None, 103.45552630301, 98.4367093210181, None, 93.2283846210057, None]"
O=CC1CCOCC1,"[None, None, None, None, None, None, None, None, 88.3997028660336, 84.3886653380302, None, None, None, None, None, None, None, None]"
CN1CCC(C=O)CC1,"[87.0549510790044, None, None, None, None, None, None, None, None, 91.5203051230378, None, None, None, None, None, None, 84.2110802910505, 87.7514860690293, None, None, None, None]"
C/C=C(\C)CNC=O,"[100.880856876018, None, 99.9841465149992, 91.3552702559908, None, 101.050911814981, None, 85.6022677439981, None, None, 106.049648508988, 87.7703113390175, None, None, 81.6483335349933, None, 108.97321293999, 93.5358640310141]"
O=C(O)c1ccnnc1,"[None, None, 105.538856183029, None, None, None, None, None, None, 114.882465193016, 112.270145226013, 108.354489066018, 109.685435655011]"
CN[C@@H]1CN2CCC1CC2,"[82.0254664439685, None, None, None, None, None, None, None, None, None, None, 91.5560731360188, None, None, 92.7106896960286, None, 98.1499377080287, None, None, None, None, None, 99.2493334759996, None, None, None, None]"
CCCCn1ccc(C)c1,"[89.9427474970257, 89.0253293389521, 82.3649488129675, 81.0421598409899, None, None, None, 108.234634847, None, None, 100.164869107007, None, None, 97.7809624159972, None, 97.8142203929846, None, 91.7179704580025, None, 117.366145814988, 117.215543655011, 89.6220903980149, None, None, 117.785949335998]"
CCCCn1cccc1C,"[89.2738229030025, 87.9221685169194, 81.6088004679861, None, None, None, None, None, 109.57060150798, None, 99.8109540310084, None, None, 97.0750147910317, None, 97.4339499390172, None, 91.0396332290029, None, 117.622169487019, 117.383716067015, 117.299002352014, 86.493958032994, None, None]"
CN1N(C)C1(C)C,"[67.6630404519897, None, None, None, 92.4941990910045, None, None, 95.1705249760247, None, None, None, None, None, 98.6601025250248, None, None, None, None, None]"
CCO/C(N)=C/C(=O)OC,"[92.0016045259997, 64.0699239179657, 105.457280012985, 116.660825699021, None, None, None, None, None, 101.689715977009, None, None, 97.4609328259848, None, 103.829521666957, None, None, None, None, None]"
COc1cn(C)ccc1=O,"[61.4274835190026, 100.813713413009, None, None, 68.3815382569948, None, None, None, None, None, 96.4374656470006, None, None, 112.469693088008, 91.5836835320205, None, None, 110.781066368991, 115.001064394002]"
NC(=O)[C@@H]1CCN1,"[None, None, None, None, None, None, None, 115.932915259039, None, None, 100.274683182015, None, 94.7764493240209, None, 94.6082769120174]"
CCC[C@H](O)[C@H](N)CO,"[89.1401634859832, 87.8186295320025, None, None, None, None, None, 96.3665571300012, 100.031837199021, None, None, 96.7694179080185, None, 97.6611081970144, None, None, 102.878845532003, None, 101.715443846015, None, 91.0151603780291, None, 102.626586914034]"
N#C[C@@H]1CCC[C@H](C=O)C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.0334703800452, None, 97.8832463830243, None, 99.2054078460391, None, None, 88.8646870350367, 99.2499609850337, None]"
CN1C=C(C#N)C=CC1,"[65.1059412769895, None, None, None, None, None, None, None, None, 89.9684753660321, None, None, 109.216686432017, 111.652048861039, 111.543489804028, 70.0400445440165, None]"
CCC(=O)COC,"[83.1160770861043, 83.0627388210963, None, 79.4639747060865, 77.9554430700785, 83.3771208300873, 100.362534442114, None, None, 88.0282175381154, None, 81.8190159830974, None, 95.1780550841127, None, None]"
COC(OC)[C@H](C)C#N,"[None, 88.5641102240108, None, None, None, None, None, None, None, None, None, 95.5746407720388, None, None, None, None, 102.271416820039, None, None]"
O=C1CC[C@H](O)O1,"[None, None, None, None, None, None, None, 92.5324771400149, None, 97.9723526610134, None, None, 104.246815152009]"
Cc1nccn1/C=C/C=O,"[110.622934100998, None, None, None, None, None, None, 99.7645183650186, None, None, 89.8636813630113, None, None, 116.072849766007, 119.515364140019, 109.327128015988, 112.602724995993, None]"
O=C1CC2(CCC2)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 87.3768631960121, None, None, None, 98.6519449080454, None, None, None, 96.2285051500288, None, None, 102.160347727034]"
CNNCCO,"[61.4626240230209, 61.6897822810181, 65.5301373609886, 79.0184433159986, 97.5701193920301, 90.4485197510329, None, None, 72.6975451590486, 74.3171458880258, 88.8590394540153, None, 89.556829462037, None, 101.349606098976]"
O=C1CCC[C@@H]2CCC=C12,"[None, None, None, None, None, None, None, None, None, None, None, 88.1945074230166, None, 97.1383932000144, None, 97.6109074769985, None, None, 96.4738611690157, None, 79.1765755839917, None, 113.501945393006]"
C#CC1CCC1,"[None, 125.429636464997, None, None, None, None, 131.422347415008, 87.3523903450025, None, None, 99.0271952900075, None, None, None]"
CC1(C)O[C@]12CCCC2=O,"[93.547786701984, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.9449998990156, None, 96.2981586490313, None, 89.0516847170283, None]"
CCC(C)=C(CC)CC,"[74.1521110210145, 94.6904805909882, 96.856641659048, None, None, 74.3328336129862, None, None, 99.7268678250423, None, None, 84.2819888080499, None, 85.5093964120186, None, None, 84.2217479440236, None, 99.8536246430433, None, None, None, None, None, None, None]"
COC(CCCC=O)OC,"[None, 87.7477210150032, 88.2315304539944, 89.6390331409365, 82.5977546520218, 84.9509134020018, None, None, None, None, None, None, 93.2265020940104, 100.654953635982, None, 96.2165824790232, None, 90.3594134730438, None, 88.8502543280375, None, None, None]"
CCCCc1ncc[nH]1,"[88.3695824339669, 87.3981985019582, 77.3944500239967, 108.181924090955, None, None, None, None, None, 98.331915318033, None, None, 96.0101320180094, None, 96.765025344994, None, 87.5494281710044, None, 115.607865597004, 118.909817955014, 93.8853865439877]"
C1=C[C@@H]2C=NC=CN2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.154812387003, 111.576747781016, None, 103.121064005998, 112.112640467018, 109.335913142002, 110.942336182012, 114.613891341016]"
c1cccnoccc1,"[None, None, None, None, None, None, None, None, None, 93.0577021730086, 90.3876513780082, 102.540618181001, 91.5604656990078, 105.897791331014, 97.5901996800151, 103.069608268021]"
CCC/C=N/N,"[89.6164428169935, None, None, None, 64.0761990079855, 100.397047436991, None, None, 97.4182622139855, None, 81.7600301369966, None, 99.7337704240249, 89.1345159049975, None]"
CC(C)[C@@H]1CNC(=O)O1,"[89.7199818020174, None, None, None, None, None, None, None, None, None, None, None, 96.3483593690115, None, None, None, None, 91.701655224008, None, 105.939834434015]"
CCc1cc(N)ccn1,"[80.6305139370305, 97.6874635749836, None, None, 107.890759915012, None, None, None, None, 100.253975385031, None, None, None, None, 112.546249185993, 97.8851289100196, None, 113.284827279019, 105.338680811999]"
CNC(=O)/C(C#N)=N/O,"[102.408841291013, None, None, None, None, None, None, 67.5626390119935, 92.2915136840168, None, None, 110.918490840001, 83.3413528169992]"
COC(=O)CCN=C=O,"[94.4074740319894, None, None, 94.8115898280392, 78.7260241220235, 92.741437637058, None, None, None, None, None, 94.1865908640477, None, 91.1550948850325, None]"
CC(=O)N1CC[C@@H]1C,"[88.0301000650036, None, 94.0328511589721, None, None, None, None, None, 97.0988601330072, None, None, 91.7669161600216, None, 100.900937164003, None, None, 100.196244556999, None, None]"
CC(=O)/C=C/N1CC1(C)C,"[None, None, 101.399806819028, None, 95.2301383309812, None, None, 93.8339308060106, None, None, 94.9283065020298, None, None, 111.381592482009, 104.530449220007, 102.337305265015, None, None, None, None, None, None, None]"
C#C/C=C/C(C)(C)O,"[None, 136.379041006032, None, 96.7913807230344, None, None, 77.4258254740245, 127.492886057031, 98.7837217980337, 109.329638052017, None, None, None, None, None, None, 105.08014710401]"
N#Cc1cc(C#N)ncn1,"[None, None, None, None, None, None, None, None, None, None, 116.674630897021, 109.122560082005]"
CC(=O)N[C@@H]1CC=CCC1,"[89.14141850398, None, 98.8847507469926, None, None, None, None, None, None, None, 97.3567663320338, None, None, 107.814203817027, None, 84.5392674980067, None, 108.468068195017, 108.920502184016, 83.2359313050157, None, 99.1903476300058, None]"
C=CCOC(C)(C)CC=C,"[None, 94.493442765022, 70.2421024420414, 84.6817120410037, 85.8256609480048, None, 69.9327405050378, 99.5066121659921, None, 109.545501148007, None, 106.823367106032, 78.3187707810172, None, None, None, None, None, None, None, 84.21923790803, None, 105.777937112032, 109.33465812404, None]"
CCC(N)(N)O,"[91.6859674990119, 85.0142918109845, 90.3751011980042, None, 98.7504638210107, 98.2434365490067, None, None, 98.8665529860029, None, None, None, None, None, 105.853865701018]"
CC(C)OCC(=O)N(C)C,"[87.2921494809763, None, 86.7531192500174, 82.3781265019699, 80.003004936974, None, 92.2701783780351, 90.7949047189788, None, None, None, None, 94.4037089779989, None, None, None, 88.1882323330324, None, 91.6734173190079, None, None, None, None, None]"
O=C=C1C=NC(=O)C=N1,"[None, None, None, None, None, None, None, None, None, 99.1307342750136, 105.74028657202]"
COc1ccc(C)c(N)c1,"[66.8535538420003, 101.325760756965, None, None, None, 104.537979328023, None, 106.105496810025, None, None, 96.1017483320278, None, None, 113.987009849994, 110.031820623028, 88.9788936730694, None, None, 91.131249543057, None, 113.526418244016]"
C/C=C(/C#N)[C@H](C)CC#N,"[104.663481128027, None, None, None, None, None, None, None, None, 84.967228636032, None, None, 106.717318085014, None, 101.481382989036, None, None, 93.6544632320357, None]"
C[C@@H]1C=CCC[C@H]1CO,"[None, None, None, None, None, None, None, 94.2744421240042, None, 99.7588707840329, None, None, None, 107.923390383037, 107.561317690023, 83.2924071150158, None, 96.1525765610421, None, None, 92.5613425540133, None, 102.035473436028]"
C=CCC[C@H](C)C=C,"[None, 99.0052324750095, 75.1347901150303, None, None, None, None, 109.557423819013, None, 105.752836752024, 83.9964722130217, None, 97.7533520200312, None, None, 100.620440641033, None, None, 105.677535672035, 109.435059564037, None]"
C=C1C[C@]12CC21CC1,"[None, None, None, None, None, None, None, None, None, None, 107.026680022018, None, 96.4832738040276, None, 104.586925030007, None, None, None, None, None]"
C=C1C2(CC2)C12CC2,"[None, None, None, None, None, None, None, None, None, None, 107.364279864021, None, None, None, None, None, None, None, None, None]"
C1=C2CCCC2=CC1,"[None, None, None, None, None, None, None, None, None, 114.376065430011, 84.9684836539931, None, 96.0446450129936, None, None, None, None, 80.0387729500264, None]"
C#C[C@H](N)c1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 131.611855133047, None, 100.328021447023, None, 111.030814951038, 111.035207514027, 111.315704037033, None, None]"
CC(=O)/C=C/N(C)C(C)=O,"[None, None, 100.250210331041, None, 110.135359607981, None, 85.3054559870341, 91.9005755770051, None, 94.8950485250425, None, None, 111.478856377049, 107.072488179045, None, None, None, 98.1612328700359, None, None]"
CCC#CN(CC)CC,"[76.2730914409743, 101.597472153992, None, 113.397151389985, None, 82.6209724849988, None, None, 101.749956841, None, None, 86.2153440370197, None, 91.4136285930218, None, 100.663111252997, None, None, None, None, None, None, None]"
CC1(C)CCC(C)(C)C1,"[83.0244607719789, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.890277798991, None, None, None, None, None, None, None, None, None, 95.0983614409929, None]"
C/C=C/OC(=O)C(=O)OC,"[105.070106959964, None, 106.505220042979, 72.6354217680271, None, 86.9231741889804, None, None, 94.7444463649947, 85.9699880180328, None, None, 108.829513379032, 112.58829228903, None, None, None]"
CN(C)c1nnco1,"[None, None, 111.441833345999, None, None, None, None, None, None, None, None, None, None, None, 119.088030510992]"
O=C(O)N1CCOCC1,"[None, 110.044370802996, 100.732764752, None, None, None, None, None, None, 115.485501341992, 93.3231384800161, None, 95.8840027090068, None, None, None, None, None]"
COCCOC(=O)N(C)C,"[84.8963201190326, 85.3512641439541, None, 90.279719829924, 97.2218518970177, None, 98.6726527049931, 91.7524834529867, None, 95.5514229390261, None, None, 94.6076494029833, None, 98.7830942889996, None, 92.521181977972, None, None, None, None, None]"
C=CC=C=O,"[None, None, None, None, 110.886487880993, None, None, 96.3289065900071]"
CONC(=O)CC(C)=O,"[57.9981468340288, 64.2079758980095, 78.8214054899967, None, 81.4061150609985, 79.66603260404, 86.5083907399576, None, 98.8878882920204, None, None, 88.2672984670111, 92.5349871760442, None, 95.8432146240385, None, None]"
CC(=O)c1ccnnc1,"[None, None, 94.9201488849791, None, None, None, None, None, None, 95.1560922689898, None, None, 109.991660046987, 108.094700339996, 106.053413563014]"
O=Cc1ccnnc1,"[None, 95.8557648040068, None, None, None, None, None, None, None, 111.977098523039, 108.655065877044, 108.040107057027]"
O=N/C=C1/C=CNN=C1,"[None, 63.0320240319822, None, None, None, None, None, None, None, 116.087909982005, 114.412460952026, 112.774034953025, 65.4265983760004, 109.21543141402]"
C[C@H](O)c1ccnnc1,"[None, None, None, None, None, None, None, None, None, 101.163863435017, None, None, None, 104.347216592041, 111.106116031027, 107.657954076029, 106.455019323034]"
CC(C)(C)C(C)(C)C=O,"[82.9121366610485, None, None, 65.6361863820063, 73.9751534829975, None, 79.0234633880216, None, 99.7162001720336, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 87.173550280026]"
COCN1CCCCC1=O,"[85.1925043670339, 82.8813887200191, 95.0914588420103, None, None, None, None, None, None, None, 95.7089276980208, None, None, 93.8282832250249, None, 92.969850913052, None, 97.9321920850434, None, 96.9595531349309, None, 91.8202544250296, None]"
CCCNCCCNC,"[89.3459864379629, 80.4560664349716, 82.3586737229834, 83.126744739006, 80.4836768310089, 80.4334761109929, 82.6843508940172, 81.9771482508765, 100.077645355906, None, None, 97.2187143520256, None, 90.3305480590097, None, 91.5830560230221, 90.0600916800148, None, 97.7382918039979, None, 90.0167935590171, None, 92.5337321580117, 91.3916657780059, None, None]"
CCCCCCC1=CC1,"[88.2660434490143, 85.5476744609933, 85.7478498319873, None, 71.7644392760146, 101.087934845995, None, None, None, 98.2541042020154, None, None, 94.848612859017, None, 95.8118391740107, None, 95.1993903900231, None, 96.1086509310103, None, 81.3527767959905, None, 107.004089698003, 97.4032019980235, None]"
COCC=C1CC1,"[84.067380730021, 70.5263640190015, 93.7354118930097, None, None, None, None, 95.2025279350152, None, None, 79.9214287670373, None, 106.380973261043, 96.8152260650099, None, None, None]"
CCCCC1=C(CC)C1,"[86.97588494499, 86.6288724680101, 72.2833892190241, 100.359396897015, None, 100.065095175973, 73.6657915459939, None, None, 100.203147156017, None, None, 96.8817420190203, None, 97.5789045179366, None, 81.9721281790319, None, 81.780110425053, None, 100.591575227035, None, None, 97.1019976780349, None]"
O=C1CCCC[C@@H]1OO,"[None, None, None, None, None, None, None, 45.2678717509955, None, 90.3054476990017, None, 97.6372628550033, None, 99.1457944910113, None, 98.6375122010105, None, None, None]"
COCOCC(=O)OC,"[83.4599520179851, 91.5541906090236, 91.1306220340229, 79.7068206890441, 89.3823819600137, None, 100.41399018002, None, 96.0691178640388, None, None, 97.7420568580241, None, 87.7803514830278, None, 98.47435986103, None, None]"
CCCC/C=C/COC,"[89.2261322189802, 87.9761342909972, 74.3811518059712, 99.957163627996, None, 95.6235864739866, 70.6662985260049, 84.2763412269928, 100.179929323004, None, None, 97.0850549350064, None, 97.6673832870343, None, 83.9682343080216, None, 105.535091129003, 108.328133688013, 80.2753438430355, None, 95.266533853032, None, None]"
C=C(CCCC)COC,"[None, 98.6550824529661, 75.5727913969946, 87.5745285309767, 88.2854962279652, 93.8151055359868, 72.6937801049867, 84.2255129980141, 110.598461249989, None, 84.9477758570097, None, 96.8189911190004, None, 96.025192234007, None, 100.12094347701, None, None, 80.9812914680009, None, 95.3857605630163, None, None]"
c1ccn(C2CC2)c1,"[None, None, None, 90.7773344669875, None, None, None, None, None, 117.337280401025, None, 117.996164851038, 100.326766429026, None, None, None, None, None]"
COCCn1cccc1,"[84.6597492259879, 85.8112282410056, 79.4715048140318, 82.7194913979998, None, None, None, None, None, 95.7572458910415, None, None, 94.1031321670444, None, 93.0457795020387, None, 117.887605794027, 117.451487039022, None, None]"
COC(=O)Cn1cccc1,"[77.213727432025, 100.608517970028, None, 83.9927071590312, 75.4196792009888, None, None, None, None, None, 98.7008906100288, None, None, 82.9648474170224, None, 118.032560373053, 117.554398515012, None, None]"
OCCCn1cccc1,"[97.3209983189814, 88.8126037879898, 84.6792020050101, 83.6067891239711, None, None, None, None, None, 106.265511605013, 95.2935167399995, None, None, None, 92.5594600270181, None, 117.683665369006, 117.293354771029, None, None]"
CCN/C(C)=C/C(C)=O,"[79.6095567939686, 77.8493940489895, 99.3315371549704, 97.0423843230428, None, None, 80.6863622380322, None, 100.968708136046, None, None, 87.4214163350423, None, 93.1731638290381, 93.3225109710177, None, None, None, 95.1516997060365, None, None]"
NCCCC[C@H](N)O,"[86.1576132090228, 81.0208245350081, 87.2193584370174, 89.2813530110191, None, None, None, 97.2500898020177, None, 87.0982492000378, None, 91.6031363110427, None, 91.2511037620397, None, 92.8769795810368, None, None, 100.39955747302, None, 104.586297521044]"
CC/C(O)=C\O,"[None, None, 105.632982533005, None, 105.071361978032, 99.4206434330308, None, None, 82.2890202240165, None, 71.6514876560144, 105.550151345036, 70.0212192740284]"
C=CC=C(O)O,"[None, 119.442573096024, None, 115.084523091005, None, 110.246428701021, None, None, 107.666111693008, 62.2294400210111, None]"
OC1(O)CCCO1,"[104.559942143003, None, None, None, None, None, None, None, None, 98.4687122800443, None, 96.8698193480147, None, 93.5151562340307, None]"
COC(=O)C1=CCC=CC1,"[93.2214820220231, 99.6540767809764, None, 106.113026918006, None, None, None, None, None, None, None, None, None, 109.120050046012, 72.8701101340053, None, 109.072986871023, 108.715306740999, 76.7449782090313, None]"
CC(C)CC(C)(C)C(O)O,"[84.4733790529947, None, 81.6539811160147, 83.1719253869989, 83.7140931629855, None, 82.464722744001, 99.7438105679996, None, None, None, None, 91.9765041660274, None, None, None, 94.4081015410234, None, None, None, None, None, None, None, 92.3235166430074, None, None]"
C=C(C)[C@H](C)C(C)(C)C,"[None, 95.5332251780007, None, None, None, 82.6780758039973, None, None, 108.878459081015, None, 87.0041228500257, None, None, None, None, None, None, 98.8973009270323, None, None, None, None, None, None, None, None]"
CC=C=CO,"[78.1863663819948, None, None, None, 88.1016360910014, None, None, None, None, 83.3940635730088]"
N[C@@H]1CCN(CCO)C1=O,"[None, None, None, None, 101.12433036801, 81.397329934985, 97.7439393849837, None, None, None, 100.562082304002, None, None, 97.5726294280238, None, 91.9928194000219, None, 90.9216615370154, None, 91.5397579020244, None, 104.804043143993]"
CCC1(CC)CCOC1=O,"[None, 78.7768523510021, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.3995657610171, None, 95.2571212180201, None]"
C=CC[C@@H]1CCCOC1=O,"[None, 100.331158992015, None, None, None, None, None, None, None, None, 109.528558405015, None, 105.771662022012, 86.0101485940384, None, None, 97.551294122042, None, 95.9316933930291, None, 94.0573240100173, None]"
C=CCc1cnc[nH]1,"[None, 87.6485745930038, 97.3893967999871, None, None, None, None, None, 109.66535536699, None, 107.007227242995, 76.8792651350133, None, 115.618533250013, 115.117781067993, 94.5957267320134]"
CCCCNCCNC,"[89.0905902749657, 87.429573951986, 80.6800871480123, 83.0740339829607, 81.9871883950295, 72.8531673910124, 82.3699688850262, 82.0116612460034, 100.110275824037, None, None, 96.9225301040243, None, 97.3209983190171, None, 90.6085345460213, None, 91.2592613790192, None, None, 88.656981556026, None, 91.8171168800018, 91.4048434670083, None, None]"
C[C@H](N)CN1CCOCC1,"[None, None, None, 82.1829712029989, None, None, None, None, None, None, 100.744687423005, None, None, None, 100.211304773032, None, 92.1785620640167, None, 92.7401826190255, None, 95.4780043860331, None, None, None, None, None]"
C[C@H](N)CN1CCCC1,"[None, None, None, 79.5574735469931, None, None, None, None, None, 100.72460713502, None, None, None, 101.115545242032, None, 93.8125955000288, None, 90.7026608960333, None, 95.7697960710098, None, None, None, None, None]"
C[C@H](CN)N1CCCC1,"[None, None, 87.5343679550425, None, None, None, None, None, None, 99.6358790200224, None, None, None, 89.2706853580461, None, 100.917252398033, None, 90.251481925031, None, 95.5169099440419, None, None, None, None, None]"
N#CC[C@@H]1CCCC1=O,"[None, None, None, None, None, None, None, None, None, 92.0128996880069, None, None, 97.7401743309932, None, 97.5368614150071, None, 89.6735461360277, None]"
C#CC(=C)CC(C)C,"[None, 134.142598929971, None, 90.8344377860216, 75.5721638879962, 88.342599547035, None, 129.264971473016, 111.127451337044, None, 86.6276174500132, None, 95.2960267760288, None, None, None, None, None, None]"
CN(C)/C=C(/C=O)C1CC1,"[65.3619649489852, None, 99.6032485519978, None, 97.267032544975, None, 108.41598494797, None, None, None, 90.459187404006, None, None, None, None, None, 102.562580996017, 87.8343172569985, 93.5666119720078, None, None, None, None]"
CC(C)=CC/C=C/CO,"[98.2039034820351, None, None, 85.2282723799793, 84.7833684990324, None, 97.505485965015, 81.2454727570117, 87.4333390060122, None, None, None, None, None, 107.007227243031, 73.1211137340136, None, 106.990284500038, 108.094700340032, 80.8313168170229, None, 103.409718146018]"
CCO/C=C\C1CCC1,"[87.8638101798884, 62.33046896997, 99.151442071997, None, 103.864034662013, None, None, None, None, 101.467577790999, None, None, 93.9117419220282, None, 106.315084815995, 109.76763933391, 82.2695674449943, None, None, 99.5599504310001, None, None, None]"
CCO/C=C\C1CCCC1,"[87.8242771129882, 61.418070883955, 98.9249113229983, None, 99.1759149230066, None, None, None, None, None, 101.510248402998, None, None, 93.9029567960147, None, 106.371560626031, 110.019270442988, 79.1884982549973, None, None, None, None, None, None, None, None]"
CC[C@@H]1CCC=CC1=O,"[88.8314290580136, None, None, None, None, None, None, None, None, 99.029705326019, None, None, 96.960808152999, None, None, 96.4851563310228, None, 81.6790814760227, None, 107.01161980602, 111.323234145014]"
C=CCNC[C@H](C)O,"[None, 92.8430940949797, 69.3403720089996, 87.6561047009848, None, None, None, 109.622684754991, None, 107.442090980003, 77.6128231560161, None, 93.9399798269926, 92.7652829789978, None, None, 101.050284306018, None, None, 106.837172303997]"
OCc1cncc(O)c1,"[83.715348181018, 99.3654226410275, None, None, None, None, 113.052021440036, None, None, 102.418253926025, 81.4989863930493, None, 106.337675140045, 104.975980610023, 88.8703346160224, 112.484753304042]"
Oc1cnccc1C(O)O,"[115.971820817048, None, None, None, None, None, 103.190089996002, 89.739434581004, None, None, 91.8051942089963, 107.26827098705, 107.406322966987, 112.488518357996, 80.0017499190485, None, None]"
CC1=CCCC[C@]1(C)O,"[100.913487344043, None, None, None, None, None, None, None, None, 88.0432777540417, None, None, 107.350474666021, 82.9836726870462, None, 96.5253169070285, None, 98.0790291910294, None, 101.516523493018, None, None, 103.827639140033]"
COC1=C(C)C(=O)[C@H](C)C1,"[None, 104.977863136983, None, 111.031442460001, None, None, None, None, None, None, 96.1262211830016, None, None, 89.0152891950131, None, None, None, 100.531334363009, None, None, None, None]"
C[C@H](N)Cc1ccccn1,"[None, None, None, 99.3911505099982, None, None, None, None, None, None, 100.498703894984, None, None, None, 99.2167030080106, None, 88.476886473017, None, 111.886109717984, 110.267136498005, 112.49730348401, 105.592821957]"
CCCCN1CC[C@H](O)C1,"[89.2330348180341, 87.2896394449826, 80.6643994230163, 79.9666094149589, None, None, None, None, None, None, None, None, None, 97.0354817240245, None, 97.1070177500223, None, 91.7982916100137, None, 90.0425214280235, None, 96.9219025950259, None, None, 105.048144145019, 89.0491746810346, None]"
C[C@@H]1CN(C)C[C@@H]1O,"[None, None, None, 79.8649529570015, None, None, None, None, 100.332414010012, None, None, None, 89.5480443360235, None, 91.1877253530214, None, None, 88.2491007060214, None, None, 104.278190602037]"
COC(=O)N1[C@@H]2CC[C@@]21C,"[None, 101.182061196007, None, 90.3437257480121, None, None, None, None, None, None, None, 98.1047570600358, None, None, None, 103.92176549001, None, 99.8417019720378, None, 97.1082727680191, None, None]"
O=C1CC2(CCC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 99.5831682640128, None, None, None, None]"
OC(O)CCCC(O)O,"[99.2957691419893, None, 90.2232440199953, 90.2201064750032, None, None, None, None, None, 93.0947252040221, None, 93.5866922600285, None, 93.6036350030214, None, None, None, None, None, None]"
O[C@@H]1CCC[C@H](O)O1,"[None, None, None, None, None, None, None, None, 105.353113519034, None, 101.300660397028, None, 99.0999863340199, None, 99.0654733390001, None, None, 105.342445866025]"
O=C1CCNC(=O)CN1,"[None, None, None, None, None, None, None, None, None, 94.4281818290084, None, 89.3277886770089, None, 109.969697232007, 84.0491829690313, None, 105.563329034038]"
C1C[C@@H]2C[C@@H]3[C@H](C1)CC[C@H]23,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.1938716260215, None, 93.8025553560185, None, None, 103.171892235012, None, None, None, 96.156969124031, None, 98.4611821720276, None, 93.6532082140389, None, None]"
C1O[C@@H]2CO[C@H]12,"[None, None, None, None, None, None, None, 94.3509982220249, None, None, None, None, None]"
C#Cc1ccoc1,"[None, 145.686254493968, None, None, None, None, None, 127.336636315997, 119.495911360997, 118.250933505001, 118.892247703023]"
CC#CCCC(C)C,"[125.719545623014, None, 123.607977837995, 77.6680439479837, 87.9717417280083, 87.8355722749954, None, None, None, None, 87.3210148950104, None, None, None, 95.4102334139902, None, None, None, None, None, None]"
O=C(CO)N1CCOCC1,"[None, 85.1366560659966, 95.3499925499639, 96.6294834010152, None, None, None, None, None, None, 83.7994343870198, None, 107.560062672026, 92.5833053690292, None, 95.7258704410137, None, None, None, None, None]"
O=C(CO)N1CCCCC1,"[None, 84.7921536249746, 95.7459507289987, None, None, None, None, None, None, None, 84.0730283110067, None, 107.662974148016, 91.7882514660034, None, 98.9688369529944, None, 97.6510680530041, None, None, None, None, None]"
CNC12CCN(CC1)CC2,"[None, 86.0716444759902, None, None, None, None, None, None, None, None, None, 90.4215368640297, None, None, 94.0554414830221, 97.4540302270379, None, 96.9946936390205, None, None, None, None, None, None, None, None, None]"
N#Cc1ccc(/C=N/O)o1,"[None, None, None, None, None, 122.122664035035, None, 65.5226072530076, None, None, 119.423747826036, 119.820333514034, 107.37494751703, 92.7244948940294]"
N#CN1CCC(O)CC1,"[None, None, None, None, None, 96.3031787209829, None, None, None, None, None, None, None, 92.244450508993, 103.779948456011, None, None, None, None]"
O=CC(C=O)c1ncc[nH]1,"[None, 58.7994758270388, None, None, 98.8577678599894, None, None, None, None, None, None, 70.1592712540366, None, 116.233492070029, 119.430650425019, 99.4764917340324]"
CC/C(C)=C/CC[C@H](C)O,"[75.5652612889779, 95.7534808369796, 97.0216765260237, None, 97.662990723974, 73.1913947419788, None, None, None, 99.6917273210241, None, None, 84.2556334300094, None, 86.5403936990194, None, None, 103.473724063999, 80.4817943040136, None, 96.303806230017, None, None, 99.9502610290134, None, None, 103.795636181007]"
CC(C)C[C@H](C)C[C@H](C)O,"[87.4276914249908, None, 85.7855003719992, None, None, None, None, None, None, None, None, None, 94.7569965449986, None, None, None, 97.3009180309964, None, None, 99.1909751390042, None, None, 96.4531533719966, None, None, 100.948000339027, None, None, 104.067347577999]"
CC[C@](C)(CCO)OC,"[91.8735926900376, None, None, None, 88.1486992660252, 96.0364873960142, None, 84.1803323499855, 99.1213216400017, None, None, 99.7770685450226, None, 102.179172997022, None, None, 97.5977297880318, None, 91.0051202340187, None, 106.785089057021, 96.7418075120169, None, None]"
CC1=C[C@H](C)NC1=O,"[111.257973208964, None, None, None, None, None, None, None, 88.7416952710262, None, None, 114.008345156012, None, 101.147548201022, None, None, 108.375196863002]"
CN(C)NC(=O)NC1CC1,"[64.8059919749621, None, 71.1676782170231, 77.6046655389654, None, 93.9625701509712, 103.429170925005, None, None, None, 94.1715306480143, None, None, None, None, None, 88.3501296549804, 97.8016702130163, 100.365671987035, None, None, None, None]"
Cn1c(N)cc(=O)nc1N,"[66.2335749499961, None, 106.554165745034, None, None, None, None, None, 103.828266649032, None, 93.2685451970113, None, None, 85.6443108470346, None, 115.197474711006, 99.8429569900346, None]"
O=CCC/C=C/CCC=O,"[None, 84.6271187579989, 68.3495352980043, 99.9759888979841, None, None, None, None, None, 88.5534425710021, 89.2581351780064, None, 84.8298041650222, None, None, None, None, None, None, None, None]"
C[C@H](CC=O)CCC=O,"[None, None, 83.0583462580003, None, None, 81.6081729589877, 83.2767193900197, None, 99.736907969017, None, None, None, 85.9423776220312, None, 87.4935798700384, 94.6804404470136, None, 85.852643835008, None, 89.2826080290159]"
COC(=O)[C@]1(C)CCCN1,"[None, 99.1853275579828, None, None, None, None, None, None, None, None, 98.2886171969996, None, None, 101.041499180005, None, None, 95.7779536879892, None, 95.5934660419913, None, 90.0676217879958, None, 94.3654309289885]"
CC(C)CN1CCN=C1N,"[87.3800007409685, None, 77.2984411469894, 74.3905644410188, None, None, None, None, 110.364400393009, None, None, None, None, 94.8956760340052, None, None, None, 89.5260815210076, None, 89.4112473740122, None, 86.0346214450123, None, 93.9186445210108, None]"
CN1C[C@@H]2CC[C@H](C1)N2,"[81.6546086250131, None, None, None, None, None, None, None, None, None, 91.4594367500131, None, None, 90.7152110760016, None, None, 97.6874635749836, None, 97.6567156339899, None, None, 90.7057984409897, None, 93.6180677099849]"
COC(=O)c1cn[nH]c1,"[94.4294368469696, 101.685950923019, None, 116.176388750995, None, None, None, None, None, None, None, None, 116.517753647025, 113.050138913005, 119.512854104025]"
CN(C)c1n[nH]c(N)n1,"[None, None, None, None, None, None, 113.917983860061, None, None, None, None, None, None, None, None, 78.0426668210723, 84.6647692980465, None]"
Cn1cc(C=O)c(C=O)c1,"[88.1675245359777, None, None, 106.054668580975, None, None, None, None, None, None, 94.034733686003, None, None, 118.383337903988, 89.7858702469938, None, None]"
CC(C)COC(=O)CN,"[88.8941799579979, None, None, None, None, None, 87.0279681920369, 84.2437107590395, None, None, None, 95.7591284180367, None, None, None, 96.7851056330503, None, 80.1328993000384, None, 101.433692305049, None]"
CCO[C@@H]1C=CCCC1,"[86.9062314459519, 85.4046024089621, None, None, None, None, None, None, None, 101.203396501988, None, None, 93.3156083719995, None, None, 107.49605675401, 107.853109375, 83.4128888429969, None, 96.8698193480147, None, 98.2942647779853, None]"
C=CCC(=C)C(=O)OC,"[None, 86.9357243689844, 88.0031171780004, None, 102.155327655011, None, 100.196872065997, 93.7040364430176, 109.464552486998, None, 106.707277941004, 78.045804365993, None, 110.304787038017, None, 98.0024730930086, None, None]"
C=CCO[C@@H]1C=CCCC1,"[None, 95.0544358109611, 70.4259625790053, None, None, None, None, None, None, None, 109.591936813997, None, 106.849094975002, 78.5001208820231, None, None, 107.366789900015, 107.883229806995, 83.4430092750279, None, 96.8861345820092, None, 98.101619515008, None]"
CC1(C)NO1,"[96.4192678860108, None, None, None, None, None, None, None, None, None, None, 79.2343064119886]"
N=C(N)CCN,"[None, 103.077138376002, 94.7469564009883, 76.9181706929865, 86.1927537130411, 94.9785072220101, 102.110774516016, None, None, None, 88.0671230960172, None, 96.1757943940192, None]"
c1cnc2nocc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.037588733001, 104.646538384999, 116.864138615007, 110.862642538999]"
C1=NCOc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, 102.477239772018, 72.0154428759872, None, 106.398543512998, 113.615524522005, 111.224087723014]"
C1CNC2(C1)CCOCC2,"[None, None, None, None, None, None, None, None, None, None, None, 95.2502186190018, None, 88.5641102240108, None, 90.5457836460013, 95.8181142639948, None, None, None, None, None, None, None, None, None]"
OCCC1=CC=CC1,"[96.1996397360303, 68.3965984730281, 106.814581980018, None, None, None, None, None, 104.721211956024, 92.3818749800384, None, 81.042787350024, None, 114.700487583012, 114.489017050011, 115.194337166013, 79.6547374420329, None]"
Cc1cc(N)c(C)c(N)c1,"[102.26451422102, None, None, 104.266267930996, None, 103.863407152978, None, None, None, None, 89.9088620110043, None, None, 112.373684211001, 90.5049955609973, None, None, None, None, None, None, None]"
CCNC1=NN1C(=O)OC,"[None, 69.7551554579868, None, None, None, None, None, None, None, None, 100.965570590911, None, None, None, None, 85.142303646911, 98.3312878090345, None, None]"
CCOC/C=C\C(C)C,"[87.8939306120264, 86.1149425969878, 70.1755864879954, 94.8341801520178, None, 96.7989108310154, 75.6041668470224, None, 101.241674550999, None, None, 94.0824243700253, None, 79.2236387590155, None, 107.828009015028, 105.563329034003, 83.1279997570028, None, None, None, None, None, None]"
CCCC/C=C/COCC,"[89.1527136659872, 87.8631826709613, 74.2958105819727, 99.8548796610045, None, 95.4453739180085, 70.7654449479686, 85.5244566279805, 87.3448602369859, 100.092078063012, None, None, 97.0511694490206, None, 97.5657268290056, None, 83.8979533000207, None, 105.466065138999, 107.377457553024, 80.0870911430114, None, 93.6074000570118, None, 101.270539964997, None, None]"
C/C(N=O)=C1/C=CNN=C1,"[107.562572707949, 61.2994716829691, None, None, None, None, None, None, None, None, 85.2219972900308, None, None, 113.535203370029, None, 63.8132727370073, None]"
O=C=NCC1CCCCC1,"[None, None, 93.778082505009, 81.8146234200372, None, None, None, None, None, None, 91.0647335890109, None, None, None, None, None, None, 97.5218011990095, None, None, None, None, None]"
O=C1N[C@H](C(=O)O)C[C@@H]1O,"[None, None, None, None, None, 109.749441573063, None, None, None, None, 109.809682437054, None, None, 98.5057353110578, None, None, 106.312574780037]"
CC(=O)CC(C)(C)ON,"[84.0592231129702, None, 84.1458193549656, 80.3864129360047, 86.8403430010112, None, 59.3654889450009, 58.1989497140212, 94.7588790720296, None, None, 91.3414650580256, None, None, None, None, None, None, None, 82.5142959550185, None]"
NCCNc1ccco1,"[None, None, 64.5104352359949, 108.027556877023, None, None, None, None, None, 100.821243521026, None, 91.3866457060186, None, 88.1248539240141, None, 77.5532098010239, 117.924001316006, 116.81268287703, 116.824605547999]"
C=C[C@H](C)CCO,"[None, None, None, None, 86.2473469960103, 94.5737639169975, 109.458904906012, None, 106.047765982028, None, 100.743432405008, None, None, 96.835933862029, None, 92.7270049300231, None, 104.283838183023]"
C=C(C)CC(C)(C)CC,"[None, 96.0245647250086, 95.168014940031, 71.4946104060181, 84.2236304709832, None, 82.1967764009997, 87.599001382022, 109.295752566032, None, 87.525582829029, None, None, 88.6080358540069, None, None, None, None, None, None, None, 96.0000918740347, None, 99.4645690630269, None, None]"
C1CCC(=C2CCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 97.4791305870102, None, 97.8104553389941, None, 83.9531740919883, None, 84.9766412710082, None, 98.5559360310024, None, None, None, None, None, None, None]"
C=CC[C@H](/C=C/C)CC=O,"[None, 101.02518394601, None, None, None, 101.562959159008, None, 84.1338966839957, None, 109.524165842026, None, 104.891266895023, 86.2661722660341, None, None, 106.126204607044, 106.883607970022, 86.8535206900136, None, None, 89.2819805200175, None, 88.5107719590385]"
CCO[C@@H]1CCC[C@H](O)C1,"[87.4916973430075, 87.784744045981, None, None, None, None, None, None, None, None, 101.261127330021, None, None, 93.0125215250156, None, None, 100.726489662015, None, 97.1666311050144, None, 98.6343746560184, None, None, 105.718323757004, 100.321118848004, None]"
C#C[C@](C)(O)CCC=C,"[None, None, None, None, None, 76.5855909229701, 98.408471416018, None, 131.349556370996, 101.912481672017, None, None, 105.598469537985, 98.7950169600052, None, 82.794792477988, None, 105.793624836992, 109.644647570007, None]"
CCCC/C=C/C=C/O,"[89.1244757610228, 87.8004317709771, 68.4035010719751, 100.247700294976, None, 116.07724232896, None, 111.387240062995, 100.119060950015, None, None, 96.9884185490007, None, 97.5305863249873, None, 78.2146042869949, None, 106.906198294001, 100.858894061002, 102.571366121995, 108.112270591988, 73.8552992640148]"
CC[C@@H]1CCC(=O)NC1,"[92.94412304401, None, None, None, None, None, None, None, None, 99.5844232820096, None, None, 97.4402250290014, None, None, 97.5607067570182, None, 92.3159865350264, None, 107.716939922023, 89.7689275040009, None]"
CN1C2=CCC[C@@H]1CCC2,"[74.5656394520048, None, None, None, None, None, None, None, None, None, None, 87.4051011010121, None, None, None, 79.1194722649932, None, 95.604133695, None, None, 92.3454794580233, None, 93.0056189259974, None, 93.532726486022, None]"
NC(N)=NCO,"[None, None, None, 85.6411733020069, 89.9565526949909, 99.4218984510276, None, None, None, 84.9910739780431, None, 102.175407943031]"
C=C1O[C@@H]1C(C)(C)C,"[None, None, None, None, 83.6733050780172, None, None, None, 111.143139062005, None, None, 101.342703500029, None, None, None, None, None, None, None, None]"
COC(=O)NC(=O)OC,"[91.8786127619536, 99.0767685009715, None, 106.316339834028, None, None, None, None, None, None, None, 115.513111737993, None, None, None]"
CCCN(C)CCN,"[88.6325087049451, 81.3490117419643, 78.0809448699756, 77.8255487069784, 79.452679544008, 74.5637569249739, 86.9677273279393, None, None, None, 96.524061888996, None, 93.4693480770037, None, 93.6092825840071, None, None, 91.9576788960036, None, 87.9591915480043, None, 101.002593621996, None]"
CCCC[C@H](N)C(=O)OC,"[89.4231700450178, 87.4207888259725, 88.8389591659946, None, None, None, None, 100.165496616005, None, 100.193734521005, None, None, 97.2099292260121, None, 97.2777001979837, None, 98.6331196379859, None, None, 101.081032247012, None, 98.3005398680052, None, None]"
C=CCC/C(C)=C/C=O,"[None, 99.7030224829956, None, None, 98.0809117180246, None, 98.0564388670151, None, 110.216935778024, None, 106.04713847303, 84.3830177570445, None, 83.3250375830404, None, 86.7380590340198, None, None, 106.055296090045, 86.7518642320206]"
Cc1ccncc1C=O,"[102.575131175985, None, None, None, None, None, 97.3919068360164, None, None, 91.3866457060186, None, None, 112.472203124038, 106.156325039004, 104.039109673034, 87.6793225340332]"
C[C@H](O)CCC#N,"[None, None, None, 85.1077906519981, None, None, 100.944862794035, None, None, None, 105.445357342015, 100.544512052011, None, 92.4960816180354, None]"
CN(C#N)C(=O)O,"[None, None, None, 88.9657159839956, None, 110.948611271996, None, None, None, 112.425767458012]"
CC[C@@H]1O[C@@H]1CC(=O)OC,"[87.2118283290364, None, None, None, None, 90.4491472599956, None, 101.574881830014, 93.4429926989989, None, 99.4934344770253, None, None, 94.8523779130432, None, None, None, 90.4522848050234, None, 98.3457205160338, None, None]"
COC1=CC[C@H](C)C1=O,"[67.5946419709841, 103.727237700037, None, None, None, None, None, None, None, 97.1270980380429, None, None, 113.286709806014, 77.8481390310284, None, None, 100.62169565903, None, None]"
CN(C)CCN=C=O,"[77.0505750920089, None, 80.0249677519899, 73.4354957430403, 91.8830053250138, None, None, 91.8328046050335, None, None, None, None, None, None, None, 89.8850166690288, None]"
C/C(N)=N/c1ccn[nH]1,"[94.320877789994, 102.965441773998, None, 106.76312624197, None, None, None, None, None, 93.0646047719912, None, None, None, None, 116.707888874009, 114.540472788023, 92.2682958510041]"
CCN1CCN(C)C[C@@H]1C,"[80.9216781130444, 79.7557663909918, None, None, None, 82.8669560129842, None, None, None, None, 99.3967980910196, None, None, 90.6775605360253, None, 92.0499227190204, None, 91.7938990470248, None, 91.8522573840201, None, None, 91.6847124810151, None, None, 99.4432337570094, None, None]"
C=C[C@H](CC)[C@H](C=C)CC,"[None, None, None, 89.6239729250458, None, None, None, None, None, 109.329010543019, None, 104.851106319017, None, 97.0687397010476, None, 99.7940112880155, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](CC)C/C=C\CC,"[None, None, None, 89.2964132269811, None, 98.5904490259866, None, 97.708798881001, 74.7419694809877, 109.334030615006, None, 105.830647868005, None, 97.1835738480073, None, 99.8429569900346, None, None, 83.6714225510219, None, 105.024298803008, 105.529443548017, 82.7558869200149, None, 99.9973242040016, None, None]"
Cc1c[nH]c(=O)oc1=O,"[111.372807356067, None, None, None, None, None, None, None, None, 89.2932756820604, None, None, 112.48161575905, 98.2974023230488]"
C[C@H](O)COC(=O)O,"[None, None, None, 96.3220039909711, 104.114410753022, None, 114.239268467999, 102.920888635004, None, None, None, 106.455019322999, 98.4825174780094, None, 113.070846710024]"
Cn1ccc2c1CCCC2,"[77.0555951639962, None, None, None, None, None, None, None, None, None, None, 91.8704551450098, None, None, 117.564438659022, 117.248174123, 83.7674314280292, None, 97.4885432220221, None, 97.5343513790134, None, 87.4440066590209, None]"
CC(C)(C)C1=NCCC1,"[75.0582340170096, None, None, 95.2094305339978, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 85.6951390760133, None, 95.9906792390228, None, 87.7872540820104, None]"
C1CN=C(C2CC2)C1,"[None, None, None, 109.273162242017, None, None, None, None, None, 95.7189678420311, None, 84.8599245970175, None, 99.6421541100422, None, None, None, None, 87.1553525190363, None]"
Cc1ccc(=O)oc1,"[107.448366069987, None, None, None, None, None, None, None, 89.5292190660354, None, None, 109.756971681009, 114.472074307018, 110.482372085032]"
C=C[C@]1(C)CC1=C=C(C)C,"[None, None, None, None, None, None, None, None, None, None, 109.13322773505, None, 104.104370609048, 98.3701933670433, None, None, 98.1235823300239, None, 88.0828108210489, None, None, None, None, None]"
COc1cccoc1=O,"[61.7707309420277, 103.217072883005, None, None, None, None, None, None, None, 97.3166057560282, None, None, None, 114.896897900015, 112.192334110031]"
C=CC(=O)CCC[C@H](C)O,"[None, 94.5944717140166, None, None, 81.7926606050213, 89.2405649259794, None, None, None, 108.331898741968, None, 105.350603483005, 84.9025952090525, None, 94.516660597999, None, 95.5658556460253, None, None, 100.762885183995, None, None, 103.619306152024]"
C1CCN2CCN(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 94.9898023840173, None, None, None, 92.6987670250231, None, 88.616193471022, None, None, None, None, None, None, None, None, None]"
C1CCC23CC2(C1)C3,"[None, None, None, None, None, None, None, None, None, None, 97.2111842440089, None, None, None, 95.3311672800115, None, None, None, None, None, None, None]"
N#CNCO,"[None, None, 80.616708738994, None, None, 94.2556168540161, None, 104.396162294025]"
NCCC1CCC(N)CC1,"[85.6794513510173, 80.8338268530166, 86.6414226480141, None, None, None, 87.6736749530118, None, None, None, 98.0332210340024, None, 90.1950061150309, None, 97.2532273470098, None, 95.6511968700239, None, None, None, None, 89.5078837600179, 99.6239563490168, None, None, None, None, None]"
C#C[C@H](O)C(CC)CC,"[None, None, None, None, 86.5510613519568, None, None, None, 131.373401713007, None, 104.518526549001, 96.1889720830216, None, None, None, None, None, None, None, None, None, None]"
CCN1C=CCN1C,"[82.3774989930072, 51.8140456389831, None, None, None, None, 57.1397145220203, None, 100.764767711026, None, None, 90.3700811259099, None, 109.181545927999, 115.400787626992, 74.401859603026, None, 93.5590818640268, None, None]"
N#CC1=CCNCC1,"[None, None, None, None, None, None, None, None, 110.019897952023, 69.1715720879977, None, 94.8599080209528, 90.9354667350162, None, 86.1695358799927, None]"
COC(=N)c1ccco1,"[None, 102.984267043951, None, 122.241263235985, None, None, None, None, None, None, None, None, 100.936077668021, 119.155173974001, 118.542725190013, 118.10597892601]"
CC(C)=C[C@@H]1C=CCCC1,"[97.9114842880244, None, None, None, None, None, None, None, None, None, 86.9972202510432, None, None, None, None, None, 106.111771900009, None, 107.82298894304, 106.959536559009, 83.360178087023, None, 96.5566923570206, None, 97.2162043160319, None]"
COCCC1CCCCC1,"[84.4081181169811, 84.5229522640122, 85.1033980890092, 87.1892380050221, None, None, None, None, None, None, 95.1868402100192, None, None, 92.9033349590416, None, 97.8041802490456, None, 94.5907066600261, None, None, None, None, 97.5663543380396, None, None, None, None, None]"
O/N=C/C1CC1,"[62.249520308996, None, 108.818218216989, None, None, None, 82.492960649001, 103.951258413006, 94.0604615550094, None, None, None, None]"
N/C(N=O)=C1/C=CN=CN1,"[102.592073919014, 65.1316691459959, None, None, None, None, None, None, None, None, 83.47438472502, None, 115.080758037015, 108.776175114024, 107.950373270004, 57.7772636660157]"
CCCN/C=C/C(C)=O,"[None, 79.9358614739652, 76.8535372659713, 105.171763417957, None, 102.678670160973, 81.4676109430215, None, 100.181811849999, None, None, 98.1932358290264, None, 89.9339623710122, None, 87.4766371270099, 104.813455779005, 111.157571769004, 93.8747188910147, None, None]"
COc1nc(=O)[nH][nH]1,"[73.1462140940216, 113.863390577021, None, None, None, None, None, None, 99.5875608270374, None, None, 83.2742093539904, 76.9213082380499]"
C=CC(=O)CCCC(C)=O,"[None, 95.1604848319787, None, None, 83.838967454027, 84.5624853309837, 85.0017416310162, 85.5903450729569, None, 108.537094184985, None, 105.522540948999, 88.9958364159909, None, 97.8851289099839, None, 89.9502776050067, None, 95.0387480860007, None, None]"
N#CCCCCCN=C=O,"[None, None, 83.1738079140299, 89.9251772450344, 90.1203325440054, 81.7681877540117, 93.6764260470516, None, None, 92.3988177230313, None, 98.9468741380141, None, 98.1129146770152, None, 98.078401682031, None, 91.3195022430097, None]"
CCCOCCC#N,"[90.4497747689941, 86.4989781049813, 87.7941566809929, 87.7979217350191, 80.2540085369823, None, None, 100.112158351033, None, None, 98.1505652170271, None, 94.5072479630228, None, 94.582549043011, None, 93.0733898980046, None]"
CC[C@](C)(O)CC(=O)OC,"[None, None, None, None, None, 96.2021497719526, None, 102.796014343998, 92.8895297609695, 101.421769634008, None, None, 97.946624792007, None, 101.640142765992, None, None, 107.098843557014, 95.3989382520187, None, 98.5082453470158, None, None]"
CN1CCC(NN)CC1,"[82.8832712470143, None, None, None, None, 66.9652504440036, None, None, None, 91.7493459079946, None, None, None, None, None, None, 89.3861470140042, 78.1706786570344, 80.1259967010202, None, None, None, None, None]"
O=C1CCC(=O)C1=NO,"[None, None, None, None, None, None, None, 62.7866680129953, None, 88.7511079060024, None, None, None, 73.235947881009]"
C[C@@H]1CN[C@H](C)[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.6641169250224, None, None, None, 88.9707360560186, None, 90.9687247120036, None, 99.7808335990131, None, None, None, 99.3171044480068, None, None]"
C/C=C/CCC/C=C/C,"[101.348351081015, None, 99.5938359170215, 74.2380797540114, None, None, None, None, 86.6928783860268, None, None, 107.059937999041, 106.32951752303, 83.9305837680453, None, 97.7018962820185, None, None, None, None, None, None, None, None]"
C=CCOCC#N,"[None, 99.6559593080074, 74.9785403739968, 76.8598123559911, None, None, 110.030565605031, None, 107.548140001021, 84.0366327890273, None, 86.298802734023, None]"
CC(C)(C)N(O)C=O,"[77.7496201180274, None, None, 69.2838961989995, None, 75.1617730019979, None, 101.192101340017, None, None, None, None, None, None, None, None, 72.0832138480302, 90.5721390240418]"
CC(=O)N(O)C(C)(C)C,"[85.2696879740174, None, 72.8305770669624, 67.4980055849783, 66.0892478800038, 83.2616591740221, None, None, 97.3981819260005, None, None, 70.5138138389975, 100.988788423995, None, None, None, None, None, None, None, None]"
C=CCN1C[C@]1(C)C#N,"[None, 96.5259444159912, 68.3658505319631, None, None, None, None, None, None, 110.198110508001, None, 107.668621729002, 82.2865101880229, None, 105.74405162601, None, 99.9226506330118, None, None]"
CC(=O)ONC(C)(C)C,"[None, None, 68.0370358160086, 62.8663616560081, 75.1165923539693, 84.9866814150185, None, None, 97.292760414017, None, None, 88.080928294018, 101.392904220009, None, None, None, None, None, None, None, None]"
C=C1C(=O)OC[C@@H]1O,"[None, None, None, None, None, None, None, None, 110.058176001033, None, 94.1840808280183, None, None, 104.291368291039]"
CCc1ccc(=O)[nH]n1,"[78.2334295570187, 101.796392506989, None, None, None, None, None, None, None, 99.9414759030356, None, None, 85.1435586650505, None, 109.740028938016, 113.744163867036, 102.86817787903]"
O=Cc1[nH]ccc1C(=O)O,"[None, 110.306042056049, None, None, None, None, 115.124683667011, None, 112.534954024022, None, 94.2644019800296, 103.758613150029, 118.373925269047, 119.134466177017, 114.071096056031]"
C=C[C@H](O)CC/C=C/C,"[None, None, None, None, 76.0434231469834, 99.3798553479911, None, 101.328270792994, 109.408076676998, None, 107.408205494018, None, 105.137250423008, 99.3880129650061, None, 83.0244607720145, None, 106.598718883992, 106.952006450992, 87.267049121004, None, None]"
O=Cc1cc[nH]c1C=O,"[None, 105.210668976037, None, None, None, None, 108.884734171035, None, None, 90.3355681310327, 118.590415874036, 118.428518552016, 103.198875122015, None]"
O=Cc1c[nH]cc1C=O,"[None, 106.022665621984, None, None, None, None, None, None, None, 90.0544440990291, 118.723447782021, 101.355881189032, None, None]"
CCC(=O)c1cnccn1,"[83.6356545380052, None, None, 94.120702419, None, None, None, None, None, None, 100.341826644988, None, None, 88.1687795540102, None, 108.346958958002, 106.984009410018, 107.204892577996]"
O=C(O)C1=C[C@@H]2O[C@@H]2C=C1,"[None, 110.412091076995, 106.837799812995, None, None, None, None, None, None, None, None, 113.137362664035, 112.039849423023, None, None, 110.459154252019, 111.139374008014]"
CCCN1CCC[C@H](N)C1,"[88.2603958679929, 79.2945472759792, 80.5282299700034, None, None, None, None, None, None, None, None, None, None, 96.1870895560263, None, 91.2473387080136, None, 90.96621467601, None, 97.8807363470306, None, 98.4109814520117, None, None, 98.4517695370157, None, 91.5592106810109, None]"
NCCN1CCCCCC1,"[85.682588896045, 72.7402157710122, 77.3003236740204, None, None, None, None, None, None, None, 98.9299313950212, None, 87.2557539590325, None, 90.3255279870224, None, 86.3301781840508, None, 94.0290861050173, None, 93.5791621520475, None, None, None, None, None, None, None]"
CCN1CC[C@H](CN)C1,"[81.2630430090387, 78.0470593839899, None, None, None, None, 87.5262103380274, None, None, 99.831034319029, None, None, 90.4962104350552, None, 89.8141081520295, None, 95.9473811180251, None, None, 90.7804720120509, None, 98.2735569810376, None, 89.4030897570328, None]"
OCCCn1ccnc1,"[97.5927097160088, 88.97638363704, 86.0647418770076, 85.1310084850108, None, None, None, None, None, 105.162978292015, 95.4121159410211, None, 99.8071889770179, None, 94.9690945870339, None, 118.689562296035, 115.231987706025, 115.58339274603]"
C1CC2(C1)CCN2,"[None, None, None, None, None, None, None, None, 97.8311631360131, None, None, None, None, None, 99.6189362770295, None, 93.8709538370242, None, 92.1741695010278]"
c1cn2nncc2cn1,"[None, None, None, None, None, None, None, None, None, None, 110.444094036022, 117.246291596041, 118.165592281038, 106.131224679031]"
C1CN[C@@H]2CN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 98.6764177590192, None, 90.0682492969942, None, 93.7172141320199, None, 92.8995699050155, None, 92.3172415529876, None, 94.5028553999982, None]"
C=Cc1ncccn1,"[None, 113.447979619, None, None, None, None, None, None, 110.522532661002, None, 110.645524425012, 104.832908557992, 114.031562988953, None]"
CC(=O)n1ncnn1,"[None, None, 101.432437287017, None, None, None, None, None, 96.0408799590388, None, None, 119.798998208016]"
CCCCC[C@H](O)CN,"[88.8590394539796, 87.465341964967, 87.8876555219709, 88.7429502889873, None, None, None, 90.614182127007, 100.062585140015, None, None, 96.8026758850059, None, 97.2300095139971, None, 97.414497159995, None, 98.9581692999856, None, None, 105.332405722015, None, None, 99.2003877740161, None]"
CC[C@](C)(O)CN,"[88.5879555659863, None, None, None, None, 89.4765083099901, 98.8219998470084, None, None, 96.103630859023, None, 99.2273706610193, None, None, 106.161345111027, 92.2300178020294, None, 98.6450423090271, None]"
NCCNCNCCN,"[86.4770152900011, 73.8157661970076, 81.5347544059947, 77.5193243150025, None, None, None, None, 98.0853042810135, None, 89.2706853580104, None, 89.1288683240117, None, 90.7779619760215, 90.6053970009935, None, None, None, None, None, None, None, None]"
Cc1cccc(CNN)c1,"[102.660472400019, None, None, None, None, 93.697133844035, 56.2612019220268, 67.6304099840364, None, None, 89.757004833031, None, None, 111.063445419027, 110.816206873045, 111.266758335049, 80.0977587960558, None, 78.436114964042, 79.9710019780191, None, 110.888370407934]"
CC1=CC[C@H](O)CC1,"[101.679048324, None, None, None, None, None, None, None, 88.529597228991, None, None, 109.213548887025, 84.3949404280144, None, None, 104.578139903993, 98.4724773339991, None, 84.5122846110035, None]"
CCOCCOC(C)(C)C,"[87.5444080989814, None, 85.9618304009821, 81.4349804750326, 84.9233030060002, 83.7850016799849, 84.7890160800182, None, None, 101.310700541003, None, None, 93.7429420010263, None, 94.9188938670536, None, 93.7272542760303, None, 100.190596976049, None, None, None, None, None, None, None, None]"
CN(C)c1nc(=O)[nH]n1C,"[79.5405308040002, None, 107.504214371025, None, None, None, None, None, 57.5827358760075, None, 92.1032609839928, None, None, None, None, None, 82.5293561709091, 95.5526779570229, None, None]"
CC/C(=C/N=O)NO,"[63.1688209940292, None, None, 62.1196259460029, None, 110.597206231992, 36.2593525470182, 99.7425555500027, None, None, 73.9092650380212, None, None, 64.4646270790036, 69.8292015200138]"
C/C=C/c1n[nH]c(=O)o1,"[104.571864813973, None, 128.087137079922, None, None, None, None, None, None, 82.7822422980197, None, None, 107.801026127989, None, 92.3605396739853]"
C/C=C/CNN(C)C,"[101.59684464503, None, 92.7464577090097, 50.7146498710122, 62.7377223110475, 63.6262750550157, None, 86.9790224900178, None, None, 106.384110806035, 108.923639729044, 77.8211561440252, None, 79.6666601130384, 92.8619193650392, None, None, None, None, None]"
CC(C)(C)[C@H](CO)C(=O)O,"[84.0360052799932, None, None, None, None, 94.3302904250059, None, None, 111.707897162005, 101.982762680018, None, None, None, None, None, None, None, None, None, 93.3752217269917, None, 106.899923204017, None]"
CC(C)[C@@H]1OCCN1C,"[88.8213889140033, None, None, None, None, None, None, 76.7738436230298, None, None, None, None, 95.0694960270301, None, None, None, None, 93.7529821450367, None, 92.5789128060046, None, 91.7970365920169, None, None]"
C[C@@H]1CC(=O)OC(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.320740685049, None, None, None, 93.8791114540392, None, 108.800647965033]"
Cc1cc(=O)oc(=O)[nH]1,"[107.993671391002, None, None, None, None, None, None, None, None, 90.9078563390503, None, None, 118.007460013045, None]"
C#CCOC(=O)C=C(C)C,"[None, 119.723697128028, 79.5361382410113, 98.2020209550399, None, 106.962046595038, None, 99.8680573500426, None, 131.963260173016, 85.4937086870225, None, None, 86.2624072120436, None, None, None, None, None]"
CN(C)CCn1cncn1,"[77.3122463450259, None, 79.9879447209763, 75.545808510027, 97.8700686939862, None, None, None, None, None, 92.1183211999904, None, None, None, None, None, 89.6264829610038, None, 92.0637279170212, None, 116.859746052018, 116.447472638989]"
COC(=O)C(C)(C)CC=O,"[94.9596819518793, 101.744309260014, None, 89.8272858409962, 79.9822971400263, None, 71.6270148050048, 85.7440847780324, None, 98.5496609410182, None, None, None, None, None, None, None, None, 91.4995973259117, None, 88.816368842016]"
Cc1[nH]ncc1CO,"[112.179156420957, None, None, None, None, 106.695355269998, 85.1510887729958, None, 90.2627770870025, None, None, None, 115.070717893005, 86.6025170900053, None, 104.905699602022]"
N=C(N)Cc1ccccn1,"[None, 102.029198346044, 87.2425762699944, 95.7365380940224, None, None, None, None, None, None, 94.6622426860239, 106.823367106032, None, None, None, 112.186059020011, 110.555790638025, 112.748934593017, 106.251078898014]"
CCC(C)(C)OOCCO,"[90.6894832070309, 85.6311331579609, 87.6981478040213, None, None, 38.463791664017, 69.2864062349931, 86.217226564015, 97.6642457420065, 99.7149451540011, None, None, 97.83241815401, None, None, None, None, None, None, None, 96.9137449780109, None, 94.4727349680029, None, None]"
C#C[C@H](C)OC[C@@H]1CO1,"[None, None, None, None, 84.9553059650264, None, None, None, None, 131.395992037021, None, 102.843077519022, None, None, 94.7940195760122, None, None, 103.812578924035, None]"
N#Cc1ccnc(CO)c1,"[None, None, None, None, None, None, 97.9780002419991, 86.666523008022, None, None, None, None, 77.2927935660394, None, 103.815088960029, None]"
C[C@H](O)Cc1cnccn1,"[None, None, None, 102.618429297018, None, None, None, None, None, None, 101.517151002052, None, None, None, None, 90.7340363460254, None, 106.434939035049, 107.485389101037, 107.086293377046]"
OCCN1CCCNC1,"[99.2210955709995, 80.7823711150038, None, None, None, None, None, None, None, 105.844453066006, 91.7411882910152, None, 91.3307974050169, None, 91.4399839710266, None, 102.03861098102, None, 94.7381712750105, None, 98.0143957640142, 89.7670449770056, None]"
C1=C[C@@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, 112.86439624901, 113.143010244985, None, 96.9476304639966, None, 97.6924836470066, None, 91.3922932870043, None, 76.8315744509911, None]"
Cc1cc(C)c(N)c(C)n1,"[99.7770685450226, None, None, 103.832659211985, None, 106.64829209501, None, 98.9525217190355, None, None, 89.5449067910314, None, None, None, 90.3054476990374, None, None, None, None, 90.4504022779211, None, None]"
CCOc1ncccc1N,"[89.3666942350177, 65.2157553519976, 104.82161339602, None, None, None, None, None, 108.715934250033, None, 101.369058877998, None, None, 95.5595805560412, None, 107.975473630048, 112.748307084054, 111.696602000034, 90.2389317449913, None]"
CCOc1cncc(N)c1,"[89.0893352570045, 70.0274943639769, 102.371190751001, None, None, None, None, 106.697237797029, None, None, 101.563586668006, None, None, 94.8335526430194, None, 108.112270592023, 106.067218761015, 92.282728558039, None, 113.722201052021]"
OCCNC[C@@H]1CO1,"[97.639772890997, 81.4330979480017, 87.789764118004, 81.7537550469768, None, None, None, None, 105.429042107985, 92.6623715030079, None, 92.6033856570142, None, 94.5197981429911, 89.153968683984, None, None, 103.087178520012, None]"
CCC12OCCN1CCO2,"[92.3762273989813, 89.7262568919659, None, None, None, None, None, None, None, None, None, 100.750335004027, None, None, 98.9857796960229, None, None, None, None, None, None, None, None, None]"
CC12OCCN1CCO2,"[91.2674189959986, None, None, None, None, None, None, None, None, None, 103.087178520012, None, None, None, None, None, None, None, None, None, None]"
C/C(=C\C(C)(C)C)CO,"[95.4516490080283, None, 92.5274570679919, 71.8008347980297, None, None, 92.1195762180229, None, 87.4810296899988, None, None, 104.397417312021, 98.8270199190314, None, None, None, None, None, None, None, None, None, None, 102.958539175016]"
CN(C)CCCN=C=O,"[78.9494173259945, None, 79.8517752679991, 82.1415556090322, 82.2752150260157, 94.0956020590634, None, None, 91.8196269160312, None, None, None, None, None, 88.707182276042, None, 97.9660775710292, None, 91.8886529060352, None]"
CCN(CC)CCN=C=O,"[84.6089209970092, 77.7941732569863, None, None, 80.8890476449841, 76.6746972010304, 95.5382452500237, None, None, 99.3993081270133, None, None, None, None, None, None, None, None, None, 93.8264006980296, None, 93.3727116909266, None]"
CNCC(=O)NC(C)C,"[81.8641966309833, 81.5880926710384, 81.815878438034, None, 99.729377861036, 99.0968487890279, 82.7395716859848, None, 92.6316235620142, None, None, 92.2325278380231, 84.2524958850173, None, 107.939078108068, 92.2507255990485, None, None, None, None, None, None]"
CC1=COC(C)(C)O1,"[None, None, None, None, 84.4313359499938, None, None, None, None, None, None, 118.201987803018, None, None, None, None, None, None]"
NC1=NC(=O)N(C=O)[C@@H]1O,"[121.679642680976, None, None, None, None, 106.764381259967, None, None, None, None, 119.041594845002, None, 99.8486045710203, None, 115.915345006977]"
CC=C=C(C)C1CC1,"[78.2189968500195, None, None, 77.8493940490252, None, None, None, None, 88.7385577260341, None, None, None, 89.278215466027, None, None, 97.2174593340288, None, None, None, None]"
CC#C[C@@H]1CCCCN1C,"[125.218793440994, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.779200418025, None, None, None, 100.043759870027, None, 92.0882007680308, None, 98.6324921290231, None, None]"
C[C@H](O)C=C1CC1,"[None, None, None, None, None, None, None, 101.527191146027, None, None, None, 104.448873050034, 105.986897608968, 96.9005672890441, None, None, None]"
CC(C)C/C=C/[C@H](C)O,"[88.3363244569795, None, 73.0539702710048, 100.363789460004, None, None, None, None, None, None, None, 95.5853084250119, None, None, None, 84.7551305939967, None, 106.074121359997, 108.194474270994, None, 101.525936127995, None, None, 104.477738463997]"
CC(C)[C@@H]1CCCN1,"[88.3262843129692, None, None, None, None, None, None, None, None, None, None, 95.4422363730164, None, None, None, None, 95.9605588069919, None, 96.075392954023, None, 89.2292697640079, None, 91.0026101979894]"
C=C(C)[C@H](C)C(C)=C(C)C,"[None, 98.4185115600283, None, None, None, 96.0038569279896, None, 95.3217546449996, None, 109.892513625023, None, 88.9650884750329, None, None, None, 99.949633520015, None, None, 85.6599985720307, None, None, 84.5568377500337, None, None, None, None, None]"
OCn1ccnc1,"[91.8986930500099, 83.0690139110091, None, None, None, None, None, 104.232382445046, None, None, 118.779296083022, 115.608493106038, 114.783946280015]"
CCNc1cccc(N)n1,"[81.5516971490233, 79.6083017759718, 102.832409866013, None, None, None, None, None, None, None, 100.952392902051, None, None, 89.683586280038, None, 92.8932948150313, 112.855611123033, 109.892513625023, 113.582266545017, None, None]"
C#C/C=C/C(=O)OCC,"[None, 138.575950015014, None, 106.600601410988, None, None, 95.9141231410021, None, 132.344785645016, None, 114.436933803035, 95.5407552860173, None, 101.552919015033, None, None]"
COC(=O)CC(N)=O,"[93.7774549960105, 102.509870239936, None, None, 84.1859799309712, 106.036470819985, None, 98.773054145025, None, None, 91.9652090040203, None, 116.150660882025, None]"
O=c1[nH]nco1,"[None, None, None, None, None, None, 98.0947169160254, 118.235245779969]"
O=c1ccc2ncnn2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 115.122173631017, 113.553401131019, 117.246291596005, 90.4146342650114]"
Cc1cnn2ncnc2c1,"[105.990035154031, None, None, None, None, None, None, None, None, None, None, 89.3842644870446, None, None, 109.435687073035, 115.94672045704, None]"
O=N/C=N/C1=CC=CNN1,"[None, 40.9305295429956, None, 102.618429296983, None, None, None, None, None, None, None, 110.337417506006, 108.872811499994, 90.0092634510005, 41.7488012789985, 54.913940099004]"
c1nc2n(n1)NCCC2,"[None, None, None, None, None, None, None, None, None, None, 116.410449608011, 81.9238099860112, 93.8565211299893, None, 98.7209708980138, None, 87.8857729950113, None]"
O=N/C=N/C1=CNC=CN1,"[None, 38.5792533200109, None, 98.7397961680019, None, None, None, None, None, None, None, 84.6861046040283, 47.6662111490398, 96.5190418170443, 93.8439709500209, 56.3628583800198]"
CC(=O)N[C@@H]1CCOC1=O,"[90.0751518960125, None, 99.9308082500268, None, None, None, None, None, None, None, 97.2588749279955, None, None, 108.142391024054, None, 99.8856276019982, None, 96.6872142290121, None]"
Nc1ncccc1/C=N/O,"[106.417996292021, None, None, None, None, None, 114.740020649983, None, 63.9550897710059, None, 94.5141505620411, None, 106.040235874011, 113.385228719015, 106.153815003046, 100.531334363044, 91.7769563040319]"
CCCCN(C)O,"[89.1690288999817, 87.9755067819988, 84.3372096000175, 67.6027995879991, 67.9234566869743, 62.9824508210004, 100.201264629022, None, None, 97.0292066340404, None, 97.7188390250114, None, 95.1209517650072, None, 94.89379350701, None, None, 71.0377838540301]"
CCCCN(O)CC,"[89.1815790799857, 87.9911945069948, 84.181587368018, 68.0320157439856, 63.1989414259888, 68.0947666439698, 85.8953144470073, 100.261505493012, None, None, 97.051796958019, None, 97.6655007600033, None, 95.1303644000191, None, 71.172070780012, 94.7946470850106, None, 100.887759475036, None, None]"
O=CC[C@@H]1CCCCC1=O,"[None, 85.403974900035, None, None, None, None, None, None, None, None, 89.2261322190159, 89.584439858003, None, None, 98.6958705380058, None, 99.8780974940172, None, 97.3837492190013, None, 91.6508269950293, None]"
COC(=N)CCC(=N)OC,"[81.7719528079309, 102.857510225986, None, 100.258367947985, 78.4310948919833, None, None, None, None, 99.34408733501, None, None, 98.2779495440265, 92.5494198830434, None, None, None, None, None, None, None]"
Cc1cc(N)n(CCO)n1,"[107.889504897015, None, None, None, None, 79.7614139720132, None, 96.7430625300137, None, None, 91.3326799320121, None, None, 117.347320545035, 82.5168059910121, None, None, None, 91.4236687370321, None, 102.053671197018]"
C=C=C(C)C1CC1,"[None, None, 78.2415871740338, 86.0057560310138, None, None, None, 87.4308289700185, None, 89.4721157470369, None, None, 97.1823188300105, None, None, None, None]"
CC1=CCCC/C1=N/O,"[99.6258388760121, None, None, None, None, None, None, 59.298345481992, None, 89.0554497710188, None, None, 107.747687863016, 79.3566706670364, None, 97.3881417820259, None, 87.1572350460315, None, 78.6576256410178]"
CC(=O)CCCCCN,"[85.3500091260286, None, 83.976391925001, 83.3262926010016, 87.9416212960487, 88.0407677180124, 80.585960798036, None, 95.0782811530435, None, None, 90.15296301203, None, 95.2608862720462, None, 94.3673134560194, None, 97.7897475420464, None, 87.7219931460324, None, 98.7366586230455, None]"
C=CCOC(=O)C=C(C)C,"[None, 97.5927097160088, 79.0222083700247, 97.9968255119872, None, 106.071611324003, None, 98.7460712580217, None, 109.912593913044, None, 107.315334162038, 81.6495885530258, None, 110.483627103029, 86.2529945770317, None, None, None, None, None]"
CC1=C[C@H](N)CCC1,"[100.808693341022, None, None, None, None, None, None, None, 88.2058025850237, None, None, 108.914227094032, None, 99.9364558310126, None, 97.9767452240023, None, 97.1465508170295, None, 84.9258130420295, None]"
CC1=CCCC[C@@H]1N,"[101.231006898026, None, None, None, None, None, None, None, 87.9974695970147, None, None, 107.176027164033, 82.6316401380432, None, 95.9134956320394, None, 97.5142710910285, None, None, 99.0692383930262, None]"
O=C[C@H]1CC[C@H]1C=O,"[None, None, None, None, None, None, None, None, 89.1131805990157, None, 99.3422048080148, None, 99.3484798979989, None, None, 89.1025129460069]"
O=C[C@H]1CCCC[C@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 88.611173398999, None, 97.5939647340056, None, 98.7278734969963, None, 97.705661336009, None, 97.594592243004, None, None, 88.6262336149967]"
CCONC(C)C,"[87.838082310989, 55.395867011, 56.4425520229969, 69.4150455799894, 85.9040995730208, None, 101.185198740999, None, None, 94.1106622750253, None, 79.8172622730149, 92.2268802570374, None, None, None, None, None, None]"
CONCCO,"[54.4728012720477, 55.6192602150067, 72.325432322025, 84.8925550650065, 98.3294052820393, 95.8840027090425, None, None, 80.8965777530365, 95.5213025070308, None, 94.1589804679747, None, 104.189084324048]"
CNc1cc(C)cc(N)n1,"[79.7068206890797, 103.192600032138, None, None, 102.406958764124, None, None, None, None, None, 90.8714608171065, None, None, 92.9328278821455, 113.879705811122, 91.5510530641028, None, None, 113.615524522112, 96.3364366980773, None]"
C[C@@H]1CC(=O)N[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 100.49870389502, None, None, None, 93.1204530730285, None, 106.689707689012, None, 101.354626170999, None, 99.5273199630111, None]"
COc1cc(C)cc(N)n1,"[73.6871268520113, 104.507231387029, None, None, 102.947871522043, None, None, 107.282076185015, None, None, 97.1195679300619, None, None, 115.071345402039, 91.6665147200253, None, None, 113.674510368034, 95.0814186980356, None]"
Cc1cc(N)nc(N)c1N,"[103.256605950012, None, None, 105.659337911046, None, None, 106.829642196016, None, 105.672515600012, None, 91.1557223940309, None, None, 112.989270540016, 89.1332608870363, None, 83.1305097930322, None, 78.5352613860414, None]"
CC/N=N/NC1CC1,"[73.1336639140176, 61.5429451749608, None, None, 94.2593819080066, None, None, None, 100.99318098702, None, None, 78.7837549500204, None, 90.9141314289988, 98.8502377520084, None, None, None, None]"
COC(/C=C(\C)C=O)OC,"[None, None, 96.9175100320013, None, 104.253717750956, 94.4262993020132, None, None, None, None, None, None, 71.0773169210372, 109.96844221401, 89.5825573310077, None, None, 90.6273598160094, None, None, None]"
CCOC/C=C(\C)C=O,"[87.9899394889267, 86.2881350809429, None, 97.6642457419708, None, 105.01112111397, 96.067862845935, None, None, None, None, 93.9882980199419, None, None, None, 109.271279714986, 88.9268104259868, None, None, 90.338078166955]"
CCO/C=C/C(C)=C/O,"[None, None, 99.4325661040007, None, 118.016872648021, 93.1248456360174, None, 110.246428700986, 101.475107899016, None, None, None, None, 107.094450994025, None, 87.5657434050346, None, None, 107.395027805015, 68.4311114680124]"
C=CC(=O)O[C@H](C)CCC,"[None, 103.666369326977, None, None, None, None, None, 89.1633813189959, 89.4062273020249, 110.734003194003, None, None, None, 101.761879512005, None, None, 98.4731048430332, None, 97.3285284270337, None, 100.205657192011, None, None]"
CC/N=N/[C@H](C)NN(C)C,"[77.4339830910039, 48.4192219489935, None, None, None, None, 60.6506273770022, 63.4631227150352, None, 100.976238244027, None, None, 82.3266707640285, None, None, 101.642025293022, None, None, 80.2922865860284, 93.3432187680368, None, None, None, None, None]"
CCC/C=N\NCC,"[88.5829354939633, 70.1498586189533, 92.6046406749753, None, 60.6725901919824, 72.8613250079561, None, 100.791750597993, None, None, 97.3222533370139, None, 80.7873911869911, None, 98.9562867729904, 84.3340720549897, 90.9549195140028, None, 100.877091821992, None, None]"
O=C1C=C2CCC2=C1,"[None, None, None, None, None, None, None, None, None, 115.830631292012, 83.7668039189951, None, None, None, None]"
C#CCOCC=C,"[None, 119.201609639991, 72.6065563539929, 72.2978219259877, 97.3705715299632, None, 133.046340706992, 82.6184624490052, None, 81.5228317349891, None, 106.740535917991, 109.710536014948, None]"
N#CCCN1CCC(=O)O1,"[None, None, 79.2713294430021, 71.7274162450367, None, None, None, None, None, None, 93.4455027350282, None, 95.4321962290418, None, 93.4950759460101, None, 95.5470303760372, None]"
C#CCC=O,"[None, 116.070967238994, 71.9671246830022, None, 132.834870174009, 82.1221028299921, None, 89.467095674996]"
OCCCCC1=CCCC1,"[94.8963035428966, 85.5031213219987, 88.2710635210016, 73.3244266499997, 104.051032344004, None, None, None, None, None, 103.641896476003, 91.027083048999, None, 94.6578501229993, None, 95.0305904690213, None, 84.3773701760231, None, 112.83615834401, 83.8571652150167, None, 95.1931153000033, None, 85.1146932510163, None]"
C#CC(=O)N(CC)CC,"[None, 116.462532854986, None, None, None, 82.3298083090206, None, None, 131.291825542999, 91.313854662024, None, 100.728999698009, None, None, None, None, None, None, None]"
C[C@H](O)Cc1nccn1C,"[None, None, None, 113.234626559003, None, None, None, None, 81.316381274011, None, 101.461302701015, None, None, None, 107.12457142602, 89.2179746020008, None, 115.956760601015, 119.005826832021, 93.7492170910105, None, None]"
C=C(CO)C(N)=O,"[None, None, 83.109174486979, 97.186083884001, None, None, 106.310692253006, None, 73.0721680319945, None, 102.939086395994, 111.722329869005, None]"
C/C=C/C(C)=N/O,"[101.350861117009, None, 111.210282524978, 99.4953170039849, None, 64.1201246379816, 82.4640952350025, None, None, 105.613529754019, None, 90.626732307011, None, None, 81.3828972280214]"
CC[C@]12CCCC[C@@H]1N2,"[None, None, None, None, None, None, None, None, None, None, 99.1451669820485, None, None, None, None, 98.9274213590276, None, 94.0341061770403, None, 95.6643745590263, None, None, None, None, 92.3178690620217]"
C#CCCN1CCCC1=O,"[None, 125.383200799007, 71.7512615870122, 97.4897982399832, None, None, None, None, None, None, 131.538436580018, 89.1263582880181, None, 93.6481881420159, None, 91.2523587800366, None, 96.3383192250369, None, 93.7818475590351, None]"
CC(C)(C)C(=O)/C=N/O,"[75.8062247449759, None, None, 80.8495145780126, None, 90.355648418982, None, 62.1453538150093, None, None, None, None, None, None, None, None, None, 102.371818259999, 80.0996413230154]"
N#C[C@@H]1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.017533309042, None, None, None, None, None, 100.193107012042, None, None, None, None]"
CCNC1CCC(N)CC1,"[82.1854812390282, 82.7050586910006, 82.6975285830196, None, None, None, 87.7389358890253, None, None, None, 100.403322527047, None, None, 90.2075562949992, None, 93.8929166520401, 89.6409156680387, None, None, None, None, 89.6114227450418, 99.8843725840014, None, None, None, None, None]"
C=C(C)C=C=O,"[None, None, None, None, None, 111.559177528989, None, 90.3757287070027, None, None, 97.1515708890168]"
C1=CCc2c[nH]cc2C1,"[None, None, None, None, None, None, None, None, None, None, 108.255970153017, None, 76.4487939610301, None, 117.823599876045, 92.8456041310447, None, None, None]"
c1[nH]cc2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, 117.656054973005, 92.6636265210048, None, 86.8660708700176, None, 97.3166057560282, None, None, None, None, None]"
O=c1[nH]ccn1CCO,"[None, None, None, None, None, 77.2463578999783, 83.7134656539871, 98.73038353299, None, 86.6194598329982, 117.475959889996, 119.71051943899, 92.8644294009972, None, 91.3546427469924, None, 105.154820675]"
CCC(C)(CC)NC(C)=O,"[None, 81.8146234200015, 83.8508901250325, None, None, 96.0352323779817, 97.5073684920102, 87.9886844710012, None, None, None, None, None, None, 100.209422246037, None, None, None, None, None, None, None, 107.607125847015, None, None, None]"
C=C(CC)CCCCCC,"[None, 95.7710510890066, 76.7104652140471, 96.3822448549973, 75.3876762419982, 87.2275160539611, 87.7652912669945, 86.9307042969971, 89.1834616070166, 110.221955850012, None, 85.1994069660165, None, 99.6408990920097, None, None, 85.756007449038, None, 95.9473811180251, None, 97.2162043160319, None, 96.6972543730224, None, 96.9997137110435, None, 99.6120336780112, None, None]"
C=C(O)OC(C)(C)C,"[None, 109.558051328011, None, 51.1369634280161, 85.3412239999795, None, None, None, None, 70.413412399037, 99.5875608270374, None, None, None, None, None, None, None, None]"
C/C=C(\O)OC(C)(C)C,"[None, None, 109.716183596005, 101.888636330006, 47.566437218042, 85.3663243599874, None, None, 84.8605521060159, None, None, 110.270274043032, 66.1752166130365, 102.036100945026, None, None, None, None, None, None, None, None]"
O=CC1=C[C@H](CO)CC1,"[None, 99.8266417560401, None, None, None, 96.1350063090151, None, None, None, 89.9226672090051, 113.328752909015, None, 93.9763753490077, None, None, 95.7503432920232, None, 86.9281942610034, None]"
Cc1[nH]cnc1CC#N,"[None, None, None, None, None, 101.442477431027, None, None, None, 88.3218917500516, None, None, 93.2296396390382, 115.660576353049, 80.8608097400554, None]"
CCc1o[nH]c(=O)c1C,"[None, None, None, None, None, None, None, 113.932416567061, None, 101.120565314055, None, None, None, None, 88.3833876320747, 89.7959103910754, None, None]"
O=C(O)[C@@H]1CCCCO1,"[None, 111.688444382983, None, None, None, None, None, None, None, 113.281689733991, None, 100.171771705989, None, 102.096341809017, None, 98.9933098040039, None, 97.064347138023, None]"
CO/C=N/C#N,"[82.3436135070214, 111.35272706801, None, None, None, 99.2254881340241, None, None, None]"
CCC(=O)[C@H](C)CN(C)C,"[84.2775962450253, 82.9849277049717, None, None, None, None, 79.0309934960026, 79.2412090109712, None, 100.600987862011, None, None, 89.2054244219968, None, None, 99.9483785020181, None, None, 89.2587626870048, None, 91.3452301120161, None, None, None, None, None]"
C=C1C(=C)C2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, None, None, 109.650922660027, None, None, None, 106.621936717041, None, None, None, None, None]"
C=C(C)CCCC(=C)C,"[None, 98.6877129210264, 97.0555620120095, 76.0151852419834, None, None, None, None, 110.447231581014, None, 88.1192063430283, None, None, 86.4155194080137, None, 96.5416321410229, None, None, None, None, None, None, None, None]"
O=C1C=C2CC(=O)C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 115.359372033025, 82.6799583310283, None, 91.6426693780142, None, None, 93.266662670016, None]"
O=CNCCc1cnc[nH]1,"[None, 99.5235549088779, None, 73.2001798679923, 114.101216487955, None, None, None, None, None, 96.017034616992, 110.210033179006, 92.9227877379925, None, 84.275086208996, None, 115.225085107007, 115.341174271999, 93.7140765869922]"
COC(=O)OC(C)C,"[92.7778331590018, 103.068353250024, None, 105.17490096302, 95.3707003470187, 89.4369752430186, None, 98.5333457070238, None, None, 97.2595024370296, None, None, None, None, None, None]"
CC(=O)O/C=C/C=O,"[98.4417293930054, None, 79.7350585940084, 107.495429244976, None, 101.291875271015, None, 96.9149999960433, None, None, 113.228351469019, 114.140122046036, 89.1320058690395]"
CC[C@H](N)C(=O)NC,"[None, None, None, None, None, 99.7205927350225, 99.4796292789888, 99.2179580260431, None, None, 96.3640470940433, None, None, 98.3796060020552, None, 108.764879952017, 91.9752491480306, None, None]"
N#CNc1nccc(=O)[nH]1,"[None, None, 96.3427117880258, None, None, None, None, None, None, None, 92.1170661820292, 108.164981348033, 116.575484475022, 102.798524380028]"
c1cnn2cncc2c1,"[None, None, None, None, None, None, None, None, None, None, 113.680785458018, 108.714679232036, 117.85811287103, 115.152921572011, 112.244417357042]"
Cc1nccn1N,"[110.648034461006, None, None, None, None, None, None, 89.9289422990249, None, None, 114.758845920007, 118.747920632959, 84.9471483480113, None]"
CC(=O)Nc1cnc[nH]1,"[91.458809240979, None, 79.607674267009, 121.082254113022, None, None, None, None, None, 96.6771740850018, None, None, 84.7858785350261, 115.897774755021, 115.76097779301, 89.3164935150017]"
NCC(=O)c1ccccn1,"[81.1431887900202, 81.8259185820087, None, None, None, None, None, None, None, None, 107.676151837019, None, 70.5207164380157, None, 113.816954910995, 110.626071646026, 112.444592728, 106.653312166997]"
NCC(=O)c1ccncc1,"[82.0794322180463, None, None, None, None, None, None, None, None, None, 101.946994667037, None, 71.5435561080372, None, 110.880212791026, 106.42238885501, None, None]"
NCC(=O)c1cccnc1,"[83.1236071940139, 78.6206026100043, None, None, None, None, None, None, None, None, 102.074378994037, None, 73.0947583560445, None, 109.724968722018, 112.356113959045, 106.300652109032, 104.398672330018]"
C=C[C@H](C)C(=O)OC,"[None, None, None, None, None, 100.479251115998, None, 109.504713063003, None, 106.668372383031, None, 100.948627848025, None, None, 98.3187376290306, None, None]"
CCC(C)(C)CC(C)(C)C,"[86.4494048939995, 76.8698524999658, 79.0604864189637, None, 78.1085552660129, 77.7056944879956, 80.0663833459923, None, None, None, None, None, 94.9188938670179, None, None, None, None, None, None, None, 94.4909327289927, None, 98.5515434680135, None, None, None, None, None, None, None, None]"
CC[C@H](C=O)CN(C)C,"[90.5671189519831, None, None, None, None, 79.7218809049704, 80.0582257289772, None, 100.376967149006, None, None, 98.7159508260264, None, None, None, 90.5238208310211, None, 91.5899586220046, None, None, None, None, None]"
C=C(C)CC(=C)C(C)=O,"[None, 98.0300834889746, 84.9389907309962, None, None, 92.44964595201, 84.9509134020375, None, 110.364400393009, None, 88.3388344930089, None, None, 82.649837899033, None, 108.631220535033, None, 95.1328744360127, None, None]"
CC[C@H](C(C)=O)C(=O)OC,"[89.2424474530103, None, None, 85.8978244829653, None, None, None, 99.8573896969982, 93.9180170119767, 100.045014888024, None, None, 96.2416828389955, None, None, 94.7569965449986, None, None, 98.4486319920236, None, None]"
C/C(=N/O)C1CC1,"[98.1317399470033, None, 62.9843333479956, 105.696988450986, None, None, None, 89.4181499729948, None, None, 83.0156756460011, 96.2109348980018, None, None, None, None]"
CC1=C[C@](C)(O)C=CC1=O,"[105.715813720974, None, None, None, None, None, None, None, None, None, 89.4087373380185, None, None, 110.181795274006, 101.967702464021, None, None, 105.618549826006, 109.132600226016, 111.86163686701]"
CCOCC(N)=O,"[88.456178675998, 86.0427790619917, None, 85.2176047270419, 103.430425943037, None, 101.570489267025, None, None, 94.4118665950496, None, None, None, 115.675009060013, None]"
CCOCCC(N)=O,"[88.2560033050397, 86.7970448799422, 87.6523396469943, None, 89.5995000740006, 103.757985641031, None, 101.292502780013, None, None, 94.346605659036, None, 95.1127941480278, None, 95.3581501670147, None, 115.235752760016, None]"
C=C(OC)C(C)C,"[None, 100.666876306988, None, 99.1194391130065, 78.271080096995, None, 111.127451337008, None, 97.3755916020219, None, None, 86.584946838014, None, None, None, None, None, None]"
C[C@H](C#N)C(C)(C)O,"[None, None, None, None, 86.6332650309633, None, 97.38374921893, 100.816850958001, None, None, None, None, None, None, None, None, None, 104.293878326997]"
C[C@@H]1C(=O)OC(=O)N1C,"[None, None, None, None, None, None, None, 96.0772754810182, None, 101.741171715022, None, None, None, 94.0384987400292, None, None]"
CO[C@@H]1OC[C@@H](O)C[C@H]1O,"[86.2335417978667, None, None, None, None, None, None, None, None, None, 96.184579519783, None, None, None, 98.6732802137775, None, None, 103.881604913897, 101.074757156921, None, None, 104.319606196004]"
C1=C[C@@H]2CCCC[C@@H]1N2,"[None, None, None, None, None, None, None, None, None, None, 112.821725637011, None, None, 93.5063711080172, None, 93.2986656290066, None, None, None, None, None, None, 90.0312262660164]"
Cn1ccc(C=O)c1C=O,"[88.7962885539597, None, None, None, 104.899424512038, None, None, 107.789103457019, None, None, 93.7040364430176, None, None, 118.025030265001, 118.671992044008, 90.025578684995, 92.8073260819987]"
Cn1ccc(CO)c1C=O,"[82.4766454150422, None, None, None, 104.625830588051, 82.6165799220099, None, None, None, None, 93.5898298050205, None, None, 117.48035245302, 118.131079286018, 81.8623141040238, None, 105.200001323028, 90.5878267490379]"
O=C1C=Cc2nccn21,"[None, None, None, None, None, None, None, None, None, None, 118.148022029011, 116.313185713007, 116.527793791, 120.624172543002]"
C=C(C#N)C(C)(C)C,"[None, None, None, 93.2767028139907, 73.7191298110019, None, None, 110.414601113025, None, 101.023928928014, None, None, None, None, None, None, None, None]"
Cc1cc(=O)oc(C)n1,"[103.606128463022, None, None, None, None, None, 105.363153663009, None, None, 90.157355575019, None, None, 115.775410500009, 92.7426926550192, None, None]"
C[C@H](C#N)NC(=O)CN,"[None, None, None, None, None, None, 85.7735777010293, 86.6175773060386, 102.751461205039, None, None, None, None, 84.6428064830306, None, 99.3064367950337, None]"
COC(=O)n1ncoc1=O,"[94.7036582798836, 100.818105975855, None, 88.0853208568999, None, None, None, None, None, None, None, None, None, 118.014990120883]"
CCc1nccn1CC,"[77.7797405499871, 107.349847156915, None, None, None, None, 80.0249677519899, 84.1922550209911, None, 99.6358790200224, None, None, 85.545791933998, None, 115.229477670032, 118.451736385029, 91.1469372680174, None, 100.798653197012, None, None]"
CCC[C@]1(C)C=CC(=O)O1,"[89.032231938006, 89.5179239039926, None, None, None, None, None, None, None, None, 100.284723326025, None, None, 96.9946936390205, None, 98.1279748930128, None, 102.810447050997, None, None, 114.438188820996, 117.182913187022]"
COCc1noc(=O)o1,"[86.3094703869604, 72.2281684269852, 108.558429491003, None, None, None, None, None, None, 96.737414949028, None, None, 82.3881666460159, None]"
COC(=O)[C@@H]1C=CCN1,"[None, 100.57651501093, None, None, None, None, None, None, None, 98.4467494649927, None, None, None, 114.795868951021, 113.645644954, 76.3596876830054, None, 95.5169099440062]"
CC[C@H](O)CCC#N,"[90.2288916010167, None, None, None, 85.0117817749908, None, None, 99.3353022089965, None, None, 97.7125639349915, None, None, 105.098972373998, 100.457915810016, None, 92.538752229999, None]"
COC(=O)/C=C/[C@@H]1O[C@@H]1C,"[94.9828997849633, None, None, 107.18292976298, None, None, None, None, None, None, 97.6811884849994, None, None, 112.686183692997, 108.546506819997, None, None, 98.4417293930054, None, None]"
N/N=C\c1ccncc1,"[64.977301932029, None, None, None, None, None, None, None, None, 86.491447997036, None, 98.722853425009, 112.564446947019, 106.178915363018, None, None]"
COc1ccc(O)cn1,"[71.1940335950279, 103.672016908034, None, None, None, 111.939447983027, None, None, None, None, None, None, 113.503200411038, 111.267385844048, 82.7703196270141, 105.457280013021]"
CCc1ccc(O)cn1,"[79.3930661890515, 98.1712730140105, None, None, None, 112.592057342949, None, None, None, 100.247072786049, None, None, 86.7393140520166, None, 111.481993922041, 111.075368090033, 86.7430791060428, 104.151433784036]"
CC(C)CNC(=O)CC#N,"[88.8013086259827, None, 81.6213506480258, 102.972971882015, 103.291118944997, None, 81.6759439309949, None, None, None, None, None, 95.8833752000084, None, None, None, 92.8819996530242, None, 110.713922906018, 91.235416037008, None]"
CC1CC2C3C(C1)C23,"[86.8930537569851, None, None, None, None, None, None, None, None, None, 100.388262311013, None, None, 93.6155576740269, None, None, None, None, None, None, None, None]"
NC(=O)OO,"[None, None, 81.7437149030378, 47.9021545330148, None, None, None]"
COC[C@@H]1CN1C(=O)OC,"[84.596998326075, 83.4398717301428, None, None, None, 92.1164386731378, None, 101.224731808113, 93.2032842611047, None, 95.6587269781119, None, None, 94.0347336861457, None, None, 105.58968441215, None, 98.2892447061764, None, None]"
Cc1ccccc1CNN,"[102.952891593959, None, None, None, None, None, 94.1376451619929, 56.3810561410095, 68.4016185450155, None, 90.9793923650124, None, None, 112.068714836986, 112.34168125201, 111.343314432999, 110.678154893001, 80.2866390050069, None, 78.8985890970158, 79.9860621940168, None]"
C=CC[C@@H]1CCCCN1C,"[None, 98.2559867290106, None, None, None, None, None, None, 78.925571984019, None, 110.134732099018, None, 105.481125355032, 83.5352530980447, None, None, 98.3683108400124, None, 98.0470262320388, None, 98.9619343540118, None, 90.8614206730248, None, 91.7907615020327, None, None]"
C=C[C@@H]1CCCCN1C,"[None, None, None, None, None, None, None, 81.0189420079772, None, 109.480867721028, None, 107.121433881028, None, 98.8219998470084, None, 98.8427076440274, None, 100.37131956802, None, 90.8733433440304, None, 92.1020059660316, None, None]"
CCOC(=O)NC(=O)NC,"[None, 97.0549345030824, 102.161602745102, None, None, None, None, 104.138883604103, None, 101.675283270117, None, None, 96.593087879107, None, 117.572596276144, 111.984628631127, 93.043269466152, None, None]"
C#CC#CC=C=CCO,"[None, 159.479529822993, None, None, None, None, None, 89.1627538099975, None, None, 82.3436135070214, None, None, 103.715315029031]"
COC[C@H](C)CO,"[85.7390647060094, 87.2657941030071, None, None, None, 97.3693165120021, 96.0609602470237, None, None, 94.9841548030315, None, None, None, None, None, 93.0533096100197, None, 105.347465938013]"
COc1nc(C)cc(N)n1,"[84.8329417100856, 107.08441085005, None, None, 100.548277106073, None, None, None, None, None, 97.4785030780474, None, None, 92.5381247210719, None, None, 114.701742601044, 102.389388511955, None]"
C1=CCC(C2=CC=CC2)=C1,"[None, None, None, 128.227699096031, None, None, None, None, None, None, None, 113.918611369024, 114.655934444017, 74.1144604810382, None, 113.95061432805, None, None, None, None, None]"
O=C1CCc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, 90.6079070370229, None, 88.2183527650277, None, 112.659828315028, 106.203388214027, 107.436443399018]"
N#CCCN=C=O,"[None, None, 74.8436259389807, 92.5431447930236, None, None, 93.4084797040147, None, 91.7876239570049, None]"
COC(C)(C)CCC(=O)O,"[85.4384878949836, 83.3005647319952, 82.5619866389694, None, 81.9238099860112, 83.722878288999, 92.5086317979681, None, 110.370675482993, 95.9166331770314, None, None, None, None, None, None, None, None, 96.2291326590272, None, 89.4187774820289, None, 111.402927788026]"
CC(=O)CCOC(C)(C)C,"[86.2015388390189, None, 85.2238798169904, 80.1686673129838, 85.3826395939819, 86.707311093026, 85.451665583986, None, None, 94.7444463649947, None, None, 91.4901846910068, None, 92.6316235620142, None, 100.137886220039, None, None, None, None, None, None, None, None]"
CC[C@H](C)CNC,"[88.3419720379653, None, None, None, 82.5845769629837, 81.7361847949855, 99.323379537991, None, None, 96.1463014709866, None, None, 99.0460205600135, None, None, 89.6515833210118, None, 92.1653843750143, 91.1318770520197, None, None]"
C=C(OC)C(C)=O,"[None, None, 66.3207987010256, 94.7024032619938, None, None, 116.286202826003, None, 97.5858071169905, None, None, 94.3353104969932, None, None]"
C=CC1(O)CC(C#N)C1,"[None, 97.9001891259815, 84.6622592619815, None, None, None, None, None, None, 109.600721940011, None, 107.889504897015, 103.885997476993, None, None, 90.9492719330171, None, None]"
C=C1C[C@]2(C#N)C[C@H]12,"[None, None, None, None, None, None, None, None, None, 110.258978881025, None, 92.7339075290413, None, 105.953639632052, None, None]"
C=CC12CC1(C#N)C2,"[None, 118.722820272987, None, None, None, None, None, None, None, 110.488647175016, None, None, None, None, None, None]"
COC(C)(C)C(C)(C)O,"[82.5770468549671, 85.2521177219547, 85.2345474699634, None, 79.2493666279506, None, None, 96.2498404559749, 94.4470070989609, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.065714396975]"
COC(=O)CN(C)N=O,"[None, 101.374078950021, None, 83.1361573740179, 64.9409064100139, 72.7364507170217, 48.324468089983, None, 98.7937619420083, None, None, 83.9751369070399, None, 92.2105650230072, None, None]"
CN(CCCCO)N=O,"[68.9525714469799, 70.3688592600068, 78.2911603850156, 87.9253060620185, 86.8748559960311, 96.2247400960026, 43.4267603449355, None, 89.0987478919808, None, None, 86.6935058950252, None, 95.2822215779924, None, 98.6142943680334, None, 91.4180211560107, None, 102.637254567007]"
C[C@H](N)C(C)(C)CO,"[None, None, None, 88.0934784740219, None, 85.713336837003, 98.5967241159708, 99.5361050889889, None, None, None, 99.9703413169984, None, None, None, None, None, None, None, 91.1375246330055, None, 105.072616995993]"
CC1=NN(C)C(=O)C1=O,"[107.000952152976, None, None, 92.0599628630307, None, None, None, None, None, 82.8180103110364, None, None, 91.1569774120277, None, None]"
C/C=C/C(=O)N1CCCC1,"[103.509492077016, None, 98.5747613009905, None, 91.0703811699967, None, None, None, None, None, 85.1473237190053, None, None, 108.404062277, 108.099720412019, 89.8975668489971, None, 97.6014948420223, None, None, None, None, None]"
C=Cc1cncc(C)c1,"[None, 115.36125456002, None, None, None, None, None, None, None, 109.014001024994, None, None, 106.102359264997, 105.903438912, 90.2345391820024, None, None, 109.73626388399]"
CC1(C)CCCCNC1=O,"[78.9908329200326, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.4443682460545, None, 96.4594284620165, None, 98.4781249150562, None, 90.5627263890299, None, 103.175657289038]"
NC/C=C/CC/C=C/CN,"[72.6718172900065, 92.9045899770028, None, 99.9791264430119, 60.7183983489737, None, None, None, None, 98.6921054840153, None, 77.0091594980064, None, 105.713931194015, None, 84.1972750930141, None, None, None, None, None, None, None, None, None]"
O=C1Cn2cccc2N1,"[None, None, None, None, None, None, None, None, None, None, 84.3528973250492, None, 119.056027552037, 117.654799955044, 119.094933110046, 82.6328951560401]"
CC[C@](C)(N)CCO,"[89.3102184249819, None, None, None, None, 89.4344652069892, 97.8757162750076, 99.2587461110115, None, None, 97.1427857630033, None, 100.034347235015, None, None, None, None, 98.4003137990029, None, 90.1799458990333, None, 105.469830193025]"
C/C=C(\C#N)C(=O)OC,"[108.453635488018, None, None, None, 100.392654874002, None, None, 97.1189404210278, 83.9425064390152, None, None, 109.525420860023, None, None, None]"
C=C[C@H](C)CC#N,"[None, None, None, None, None, None, 109.704260925035, None, 106.578638596043, None, 101.508993385037, None, None, 93.0802924970229, None]"
CC1(C)C=CC(O)C=C1,"[64.599541513984, None, None, None, None, 73.157509255993, None, None, None, 101.060324449993, None, None, None, None, None, None, None, 71.131282695008, 104.602612755003, None, None]"
COc1cccnc1CO,"[68.5729285020467, 103.15683201905, None, None, None, None, None, 99.2662762190281, 87.1810803880427, None, 97.1992615729677, None, None, 110.710785361062, 112.410707242015, 108.262872752036, 78.2836302770346, None, 108.292993184031]"
Cn1[nH]c(C(N)=O)cc1=O,"[71.0716693400158, None, None, 102.322872558016, 103.613031062004, None, None, None, None, None, 92.1691494290048, None, None, 67.7690894730073, 111.99655130199, None, 116.507713503015]"
C=CC1=CC(=O)C=CC1=O,"[None, 116.040219298018, None, None, None, None, None, None, None, None, 109.251826936, None, None, 112.388116918, 112.248809920031, 112.128328192014]"
CC#C[C@H](O)[C@H](N)C(=O)O,"[127.35357905899, None, None, None, None, None, None, None, 110.245173683024, None, None, None, None, None, None, 101.121820332016, None, None]"
O=C=NC[C@@H]1CCCO1,"[None, None, 96.3558894770282, None, None, None, None, None, None, 94.468342405014, None, None, 98.362663258991, None, 98.1869607390066, None, 94.9195213760163, None]"
O=Cc1cccc(CO)c1,"[None, 98.3865086010021, None, None, None, None, 98.6230794940112, 83.7680589370276, None, None, 90.2866224290136, 111.453128508042, 111.268640862044, 110.959906434039, 81.7594026280339, None, None, 111.784453260026]"
O=CN(C=O)N(C=O)C=O,"[None, 88.6563540469563, None, None, None, None, None, None, None, 94.5455260119975, None, None, None]"
CC[C@]1(N)C=CC(N)=CN1,"[91.0245730130053, None, None, None, None, None, 104.406829947033, None, None, None, 99.455783937049, None, None, 98.5170304730293, None, 100.99318098702, None, 111.772530589021, 110.00672026302, 77.2068248330424, None, 99.3597750600418, 70.809370578036]"
C=COC(=O)C(=O)OCC,"[None, 106.076003887064, 75.395833859049, None, 86.6527178100212, None, None, 96.4136203050608, None, 113.38773875508, None, 112.307795766025, 95.8846302180409, None, None, None, None]"
NCCC(=O)CCN,"[86.6163222880061, 76.156374766948, 83.7599013200126, None, None, None, None, 98.0413786510174, None, 89.8216382600105, None, 90.5049955609973, None, None, None, None, None, None, None]"
C[C@H](O)/C(N)=N/O,"[None, None, None, 108.937444927009, None, 68.0652737210086, 101.643280311019, None, None, None, 104.152688801997, 89.2204846380301, None, 86.2027938570157]"
C[C@@H]1NCCO[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.133493657014, None, None, None, 93.9644526780021, 91.6953801339881, None, 94.4909327289927, None, None, 100.704526847, None, None]"
C#C[C@@H]1O[C@@H](C)C[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, None, 131.225309589024, None, None, 101.766899584028, None, None, 100.38951732901, None, None, 101.837180592029, None, None]"
CCCCC1=CCCCO1,"[89.2838630470485, 88.0489253349918, 77.094500722005, 102.292124616951, None, None, None, None, None, None, 99.5794032100223, None, None, 97.105135223027, None, 97.5619617750507, None, 87.0116529580424, None, 111.562315074016, 82.9830451780478, None, 98.552798486046, None, 94.3453506410392, None]"
C=CCCC(=O)C(C)(C)C,"[None, 99.4388411939848, 69.1150962779976, 82.1246128660036, None, 79.7651790260037, 76.3082319449569, None, None, 109.661590313, None, 105.782957184019, 84.5574652589964, None, 89.985418109025, None, 99.7450655859964, None, None, None, None, None, None, None, None]"
O=C1C=C(O)C(=O)O1,"[None, None, None, 124.186541136032, None, None, None, None, 120.231351909066, 96.6131681670207]"
CC#CC(=O)C(C)C,"[127.516103890044, None, 115.418985388017, None, None, None, None, 89.4878034720329, None, None, 84.4288259140358, None, None, None, None, None, None]"
C#CC(C)(C)C(C)=O,"[None, 110.487392156984, 69.8348491009996, None, 68.6388169469873, 86.0816846200005, None, 131.613737660007, None, None, None, None, None, None, 94.5304657959999, None, None]"
CNCCN(C)N,"[78.9563199250484, 80.834454362015, 69.615220951019, 60.7817767580634, 59.6428479229427, 59.4840881460225, 91.522187650033, None, None, 89.2198571290317, None, None, 88.1210888700593, None, 89.0692549690196, None, None, 73.5013841880523, None]"
C#CCN1CCNCC1,"[None, 115.631083430017, 69.0159498559982, None, None, None, None, None, None, 131.461880482033, 79.2744669880299, None, 91.313854662024, None, 91.8503748570249, None, 96.1281037100326, None, None, None, None]"
COC(=N)CCC(=O)OC,"[80.3995906249715, 103.006857367965, None, 100.72084208103, 80.4679891060128, 93.8295382430217, None, None, 93.64881565105, 97.9334471030046, None, None, 98.5421308328946, 93.3576514750003, None, 93.0890776230364, None, 98.4774974061291, None, None]"
CCOC(=N)CC(C)C,"[89.9370999160043, 82.1315154649862, 98.4762423879896, None, 99.9377108490094, 81.1544839520274, 86.9740024179948, None, 101.252342204008, None, None, 96.0358598870158, None, 97.3002905220337, 91.6696522650174, None, 94.318367754036, None, None, None, None, None, None]"
C=C1CCCC(=C)C1,"[None, None, None, None, None, None, None, None, 110.266508989042, None, 85.7585174850317, None, 98.3206201560258, None, None, None, None, None, 76.8692249910387, None]"
C=CC(=O)N(C)CCC,"[None, 94.9239139390053, None, None, 89.4921960350218, None, 80.5106597179764, None, 110.437191437003, None, 105.961169740033, 90.7666668140144, None, None, 91.7606410700017, None, 97.1346281460239, None, 99.5731281200025, None, None]"
C=CC(=O)N(C)CC,"[None, 94.7651541620137, None, None, None, None, 82.0380166239725, 110.445349054018, None, 105.939206925017, 90.7020333869992, None, None, 91.0823038410022, None, None, None, None]"
CCOC(=O)[C@H](O)CC,"[90.7974147550438, None, 103.343202191972, None, None, None, None, 91.4989698169847, 101.609394825034, None, None, 96.5102566910308, None, None, 109.083654524032, 98.7046556640193, None, 100.899682146006, None, None]"
C=C(C)C(=O)N(C)CCC,"[None, 97.6542055980319, 91.2435736539874, None, 89.3183760420327, 88.8295465309827, None, 81.1733092219798, 90.1422953590213, 108.808178073014, None, 88.5176745580211, None, None, 91.4042159580099, None, None, 92.417015484021, None, 97.1032526960318, None, 99.4187609059998, None, None]"
O=c1ccnc2n1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 115.462283509015, 107.310314090015, None, None, 96.4500158270402, None, 89.6020101100299, None]"
Cc1ccc2[nH]ncc2n1,"[99.9358283220141, None, None, None, None, None, None, None, None, None, None, 90.7949047190144, None, None, 111.889247263011, 111.261738263026, None, 115.93668031303]"
O=c1ccc2[nH]ncc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 114.625814012022, 110.75157344603, 98.2070410270272, 116.645765483023, 94.232399021039]"
COc1ccc(N)c(C)n1,"[66.4864610769997, 103.39654045698, None, None, None, None, None, 100.399557472985, None, None, 96.8120885200178, None, None, 113.670117804902, 111.140629026011, 87.6837150969864, None, 88.5233221390425, None, None]"
C=C[C@H](O)[C@H](C)CC,"[None, None, None, None, None, None, 87.4182787899789, 109.032826295018, None, 106.525927839998, None, 103.925530544, None, 99.1627372340042, None, None, 95.7723061070035, None, 99.2963966510234, None, None]"
CCCCn1cccn1,"[90.0431489370219, 89.3698317799741, 83.9098759709906, 99.7350254419504, None, None, None, None, None, 98.8583953690235, None, None, 97.8782263110013, None, 98.4197665780252, None, 92.0863182409999, None, 117.933413951018, 119.044732389994, 115.342429289996]"
CCOC(=O)C/C=N/O,"[90.4635799670305, 94.8994410879957, 101.708541247033, None, 78.1976615439663, 95.4152534860132, None, 63.2108640970301, None, None, None, 96.3282790809195, None, 81.3082236570316, None, None, 82.5676342200265]"
C=C/C=C1/C=CC1,"[None, 115.669361478991, None, None, None, None, None, 110.232623502985, None, None, 108.350724011992, 112.037966895992, 112.136485808993, 90.078916950003, None]"
O=C1CC[C@](O)(C(=O)O)N1,"[None, None, None, None, None, None, None, None, None, None, 94.9088537230076, None, 98.1988834100478, None, None, None, 117.150282718998]"
CNCCc1cn(C)cn1,"[83.6576173529855, None, None, None, None, None, 80.95117103597, None, None, None, 91.3452301120161, None, None, 93.560336881988, 91.1958829700008, None, 88.1505817929848, None, None, 93.654463232, None, None, 115.172374350998]"
C/C=C/C1(C)OCCO1,"[101.786979872013, None, 96.009504509011, 73.9720159379698, None, None, None, None, None, 87.1879829869896, None, None, 106.700375342021, 108.884734170999, 102.977364445004, None, None, None, None, None, None]"
C=C[C@H](C)N(C)C,"[None, None, None, None, 79.3899286440237, None, 109.487142811012, None, 105.745306644007, None, 100.262760511009, None, None, 90.5156632140061, None, None, None, None, None]"
CC(C)COC(=O)N(C)C,"[89.0083865959949, None, None, 91.2159632579858, 97.6134175129922, None, 97.941604719984, None, None, None, None, None, 95.9825216220078, None, None, None, 96.6953718459915, None, 92.338576859005, None, None, None, None, None]"
CCN/N=N/CC(C)C,"[None, 85.4184076069273, None, None, 62.2934459389921, 69.4577161920243, 88.3156166599962, None, 101.085424810001, None, None, 89.8693289440328, None, None, 79.2732119700331, None, 95.2370409300351, None, None, None, None, None, None]"
C=CCCN=C=O,"[None, 100.712056955016, 68.6657998340262, 93.4247949380092, None, None, 109.475220140007, None, 105.43343467101, None, None, 91.3220122790034, None]"
CCc1ccc(C=O)[nH]1,"[75.2100911949829, 108.859633810991, None, None, None, 111.556039983961, None, None, None, 99.8799800210125, None, None, 83.6425571370235, None, 117.884468248999, 117.664840099018, 91.3408375489915, 97.0348542150261]"
CO[C@H](CC(C)=O)C(C)C,"[85.8074631870151, None, None, 83.0150481370027, 85.4717458720066, None, None, 86.6847207690117, None, 94.9138737950306, None, None, None, 89.911999556032, None, 94.8887734350226, None, None, 93.0752724250356, None, None, None, None, None, None]"
C=C(C)CN1CCCC1=O,"[None, 101.470715335991, 90.9323291899885, 85.2389400329523, None, None, None, None, None, None, 110.444094036022, None, 88.9318304980098, None, None, 83.9399964030216, None, 91.6840849720167, None, 96.483901313026, None, 93.8515010580376, None]"
CC1=C(C)[C@H](O)CCC1,"[99.0868086450175, None, 99.5499102869897, None, None, None, None, None, None, 86.9501570760193, None, None, 86.461327565005, None, None, None, 102.905828419006, 98.2465740940344, None, 96.6213257840357, None, 83.4248115140025, None]"
C=C1CCCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 108.904186949986, None, 85.8626839789827, None, 97.8518709329965, None, 98.0062381469991, None, 99.1037513880104, None, 101.313210576997, None, None, 104.492171170996]"
C=NCC(=O)OCC,"[None, 67.6793556859842, 78.0501969289819, None, 100.272173145985, 94.278207177959, 90.3989465400154, 96.6219532929985, None, 82.1760686040164, None, 96.2567430549931, None, 101.521543565006, None, None]"
CC1=C[C@@H](O)[C@H]2O[C@H]2C1=O,"[105.297892726995, None, None, None, None, None, None, None, None, None, None, 89.2443299800056, None, None, 109.131345208019, None, 106.474472102021, None, None]"
OC1[C@@H]2CCCC[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 101.454400102032, 93.4442477170314, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)/C=C/C=C(C)C,"[94.0937195320325, None, None, 108.191964235036, None, 118.634969012994, None, 99.0152726190198, None, None, None, None, 112.136485809065, 105.930421799039, None, None, None, None, None, None, None]"
C=C(CCCC)OC(C)=O,"[None, 101.648300382971, 77.0330048400175, 87.5713909859846, 89.3723418160034, 102.410723818008, 75.1078072279914, 95.127226855027, None, 112.071852382014, None, 85.3311838560405, None, 96.7022744450097, None, 97.1434132720374, None, 100.195617048036, None, None, 97.1798087940168, None, None]"
Cn1cccc1CO,"[78.4059945319754, None, None, None, None, None, 81.9639705620168, None, 92.9171401570068, None, None, 117.637857212015, 117.624052014014, 117.339790437019, 84.1389167560187, None, 104.552412035022]"
CC(C)(C)[C@](C)(N)C#N,"[86.3038228060103, None, None, None, None, None, None, None, 100.012384419999, None, None, None, None, None, None, None, None, 100.83755875502, None, None, 101.135625530017, None]"
N#CC1(N=C=O)CCCC1,"[None, None, 77.2124724139925, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C#N)N=C=O,"[74.3742492070243, None, None, None, 78.5572242010216, None, None, None, None, None, None, None, None]"
CN1COCCO1,"[75.9957324629968, None, None, None, None, None, None, 100.534471908037, None, None, 93.7341568750485, None, 95.6530793970191, None, 99.1897201210431, None]"
CCC1(CC)NN1,"[87.7602711950071, 94.3597833479671, None, None, None, None, None, 99.7538507120099, None, None, 95.9913067480212, None, None, None, None, None, None, 84.8410993270294, None]"
CCOC(=N)C(C)(C)C,"[91.780093849024, None, 102.098224336012, None, 96.0477825580213, 79.6095567940043, None, None, 101.231006898026, None, None, 97.444617592026, None, 96.3194939550487, None, None, None, None, None, None, None, None, None]"
CCOC(=N)C1CCCC1,"[89.8737215070217, 82.0480567679829, 98.5929590619803, None, 96.0063669640189, None, None, None, None, None, 101.274305019023, None, None, 96.332044135017, None, 96.6238358200651, 85.8394661460413, None, None, None, None, None, None, None, None]"
NOC1CCCC1,"[56.5737014040225, 56.6295497050242, None, None, None, None, None, 82.0003660840319, None, 93.9845329660228, None, None, None, None, None, None, None, None]"
COC(=O)/C=C1\CCCO1,"[92.4659611860044, None, None, 113.888490936993, None, None, None, None, None, None, 97.4000644529601, None, None, 114.607616251032, 87.6529671560284, None, 97.0775248269897, None, None, None]"
Cc1c[nH]n2ccnc12,"[112.75332715597, None, None, None, None, None, None, None, None, None, 88.9895613260068, None, None, 117.70437316599, None, 119.886849468008, 114.563690621001]"
CC(C)(C)NCCCN,"[80.5784306899836, None, None, 79.54680589402, 81.349639251034, 79.3880461169928, 80.9373658380405, 85.4152700619709, 100.027444636033, None, None, None, None, None, None, None, None, 92.964830841029, 88.8671970710303, None, 97.3931618540132, None, 90.1561005570221, None, 97.2576199100344, None]"
NCCCN=C(N)N,"[86.3621811430057, 81.9934634850137, 77.6912617809607, 82.4509175460001, None, None, None, 96.5146492540197, None, 87.8876555220066, None, 95.0111376899991, None, 86.9991027780028, None, 97.4170071959887, None, None, None]"
CO[C@@H]1CCC[C@H](C)C1,"[84.1985301110109, None, None, None, None, None, None, None, None, 94.4670873870172, None, None, None, 98.5684862110421, None, 97.1183129120294, None, 97.906464216037, None, None, 100.495566350028, None, None, 98.6531999260422, None]"
C=CC(=O)CC(C)=O,"[None, 96.0063669639832, None, None, 76.9708814490317, 86.9143890630383, None, 109.720576159029, None, 105.864533354027, 90.651832667019, None, 95.6148013480444, None, None]"
NNC=C1C=CC(=O)C=C1,"[45.0884041770206, 90.446637224002, None, None, None, None, None, None, None, None, 78.9123942950166, None, 65.2113627890087, 104.507858895992, 106.625074261997, 112.802900366987, None, None]"
CC(C)/C=C1/CCOC1=O,"[69.8147688130146, None, 98.771171617994, None, None, None, None, None, None, None, None, None, None, 80.6869897469949, None, None, None, 105.429042108021, None, None, None, None]"
CC(=O)NC(=O)C(C)C,"[89.465840657017, None, 103.090943574003, 102.859392753017, None, 85.4548031290137, 81.3069686389991, None, 97.8154754110171, None, None, None, 88.1769371710253, None, None, None, None, None, None]"
CNC(C)(C)CC(C)=O,"[80.4221809489858, 80.1674122949869, 77.870729355007, None, 72.6730723080034, 82.0693920740003, 83.7071905640386, None, 90.8501255110177, None, None, 93.6858386820278, None, None, None, None, None, None, 89.7902628100184, None, 94.329035407009, None, None]"
CCO/C(N)=N/C(=O)OC,"[90.8695782900042, 86.323903093924, 107.271408531971, 120.809287697962, None, None, None, 103.729120226925, 90.7051709319913, 101.525308618996, None, None, 96.7374149489567, None, 114.655306934948, None, 97.573884445985, None, None]"
c1ncn2c1CCC2,"[None, None, None, None, None, None, None, None, None, 115.520014337012, 115.392002501014, None, None, 96.5077466550371, None, None, None]"
C/C=C/c1ccccn1,"[102.092576755026, None, 112.563191929022, None, None, None, None, None, None, 82.8977039540136, None, None, 106.285591893034, 109.500948009013, 111.918112677045, 110.282196714038, 112.630962901029, 105.271537349026]"
CCN(CC)C(=O)NO,"[82.1057875960154, None, None, None, 92.5393797389974, None, 76.1394320239551, 67.4791803149902, 99.6729020510002, None, None, 90.7045434230286, None, None, None, None, None, None, 78.0326266769906, 80.1479595160004]"
CN(C)C(=O)NO,"[None, None, 92.6121707830277, None, 75.6499750039781, None, 91.9187733380305, None, None, None, None, None, 78.1938964900115, 75.7679466960012]"
C=CCCCCN(C)C,"[None, 100.068860229928, 75.7980671279965, 88.7366751990032, 80.9593286530207, 80.4422612370064, 80.2609111360006, None, 109.231119139016, None, 105.51814838601, 84.7601506660197, None, 99.4890419140364, None, 97.8826188740259, None, 92.3950526690051, None, 93.0369943760252, None, None, None, None, None]"
OCC[C@@H]1CN1,"[96.9149999960077, 84.8348242370096, None, None, None, None, 104.345961574044, 90.5118981600156, None, 95.4121159410211, None, None, 103.933688161015, None, 92.622210927038]"
Nc1cccc(CCO)c1,"[106.207153268018, None, None, None, None, 103.200757649011, 77.6316484260042, 97.3373135529759, None, None, 93.3840068530051, None, 112.061184729005, 110.580890997997, 112.105110359001, 90.6731679730008, None, 93.8878965800171, None, 105.637375095994, 111.857244304021]"
On1cccn1,"[73.9657408479856, None, None, None, None, None, 78.6726858570154, None, 119.330876494021, None]"
C=CCCC(C)(C)C=O,"[None, None, 74.0102939869802, 73.157509255993, 74.1972916690074, None, 80.8426119789944, None, 109.65343269602, None, 105.950502086988, 84.2161003630022, None, 96.9551605720133, None, None, None, None, None, None, None, 88.1204613609895]"
CC(C)C(=O)[C@H](C)O,"[78.6425654250202, None, 83.5954939620353, None, None, None, None, None, None, None, 85.3776195220302, None, None, None, None, 100.355631843024, None, None, 104.290113273043]"
C[C@H](O)C(=O)C(C)(C)C,"[None, None, None, None, 79.9640993790366, 74.4188023459832, None, None, 99.9301807410284, None, None, None, 102.866922861033, 99.1075164420366, None, None, None, None, None, None, None, None]"
CCCCCC(=O)[C@H](C)O,"[88.6996521680253, 87.8456124190057, 88.3425995469994, 82.9196667689938, 86.5297260460107, None, None, None, None, 100.132866148016, None, None, 95.8438421330369, None, 97.4923082760126, None, 98.1022470240064, None, 89.642798195034, None, None, 100.538864471025, None, None, 105.176155981017]"
CC[C@@H]1OC1=O,"[86.1751834610498, None, None, None, None, None, 100.402695018048, None, None, None, None, None]"
C=C1CCCC(C)(C)C1,"[None, None, None, None, None, 86.9589422018901, None, None, None, 110.272156569921, None, 85.5269666639029, None, 96.9746133509285, None, 97.7489594568996, None, None, None, None, None, None, None, 86.793279825916, None]"
CC(C)(CO)NCO,"[81.9909534489843, None, 81.0409048229931, 97.6422829269906, None, 83.6343995199727, 90.9398592979338, None, None, None, None, None, None, 93.7874951400209, None, 101.423024652005, 96.364674603006, 92.3981902139972, None, 102.518027857022]"
O=C1C(O)=C(O)C(O)=C1O,"[None, None, 112.67300600403, None, 114.543610332944, None, None, None, None, None, 63.7498943279889, 60.4598646410201, None, None]"
CCC(CC)NC,"[None, 79.1006469950407, None, None, 81.567384874055, 82.0524493310431, None, None, None, None, None, 90.3387056760605, None, None, None, None, None, 92.0612178810632, 90.0500515360758, None, None]"
OC12CCCC1CCC2,"[97.1302355829993, None, None, None, None, None, None, None, None, None, 101.092954918018, None, None, None, None, None, None, 95.9762465320236, None, None, None, None, None, None]"
CON(C)CCCN,"[52.8318652369816, 53.6037013069947, 67.2426094219811, 67.1384429279944, 84.5543277140043, 81.7681877540117, 86.6351475579942, 94.9854098209927, None, None, 95.0029800730197, None, None, 94.5361133770213, None, 97.8474783700076, None, 90.1975161510246, None, 98.6469248359867, None]"
CCc1cc(C(=O)O)no1,"[79.3108625100093, 112.228102123012, None, None, 108.754212299008, None, 112.122680610993, None, None, None, 101.348978590013, None, None, 86.2260116900284, None, 121.900525849132, 113.710905889906]"
CC#CC1=C[C@H](C)CCC1,"[121.881073070039, None, 136.184513215988, None, None, None, None, None, None, None, 86.8955637930145, None, None, 109.190958563011, None, 101.337055919008, None, None, None, None, 97.1741612130311, None, 85.1322635030076, None]"
O=CC1(O)CCCCC1,"[None, 79.0240908969843, 84.8028212779833, None, None, None, None, None, None, 88.2748285749921, 104.182809233992, None, None, None, None, 97.7922575780043, None, None, None, None, None]"
COc1ccc(N)nc1C,"[58.2246775829919, 100.86767918698, None, None, None, 105.651180294031, None, None, 101.087934845995, None, 95.9586762799966, None, None, 110.124691955008, 112.128955701012, 91.4650843310345, None, 89.5016086700337, None, None]"
COc1cnccc1N,"[59.7401118180181, 102.98238451692, None, None, None, None, None, 110.34306508692, None, 96.8227561730266, None, None, 104.344706556012, 106.251078898014, 112.856866141029, 97.2325195500264, None]"
CN(C)CC=O,"[79.8530302860673, None, 72.1327870590833, 75.1027871560755, None, 92.3511270390804, None, None, None, None, None, 74.8819039880624, None, 86.2818599910658]"
CC1=NC(=O)[C@H](N)C=C1,"[98.0727541009739, None, None, None, None, None, None, None, None, 90.9392317890067, None, None, None, 99.6446641460002, None, 109.82725268901, 111.522782007009]"
O=N/C=C1/C=CC=NN1,"[None, 68.126769602996, None, None, None, None, None, None, None, None, 110.595951214031, 112.364271576025, 110.496177283033, 68.451191756033]"
C=CC(=O)O[C@H](C)OCC,"[None, 103.463056411026, None, None, None, None, None, 86.1287477950243, 88.8941799580692, 110.779183842067, None, 111.902424952049, None, 102.881355568068, None, None, 94.8090797920455, None, 101.477617935045, None, None]"
CC[C@]12CC[C@H](CC1=O)C2,"[88.5013593239909, None, None, None, None, None, None, None, None, None, None, 99.3911505100339, None, None, 96.7813405790241, None, 95.1906052640453, None, 97.7546070380281, None, None, 92.8606643470423, None, 102.610271680039, None]"
CC[C@H](C)CC(=O)C(C)=O,"[89.3754793609955, None, None, None, None, None, 73.390315094976, None, None, 99.6848247220415, None, None, 96.9915560940284, None, None, 100.057565068028, None, None, 86.9319593150296, None, 93.4492677890187, None, None]"
C=CCC(=C)C(C)=O,"[None, 87.7245031819904, None, None, 92.8531342390257, 85.2188597450387, None, 109.455139852022, None, 105.442219797023, 79.2462290830298, None, 108.695853962048, None, 95.4610616430402, None, None]"
Cn1nc(C#N)c(C#N)n1,"[None, None, None, None, None, None, None, None, None, None, 95.2345308940414, None, None]"
CCCCC[C@H](C)ON,"[89.1909917149976, 87.4716170549869, 87.6943827499952, 88.831429057978, None, None, None, 57.5419477910035, 100.068232721037, None, None, 97.0825448990127, None, 97.2525998380114, None, 97.239422149009, None, 98.1963733740185, None, None, 101.269284947, None, None, 81.9639705620168, None]"
C=CCCCCON,"[None, 99.4275460319777, 74.2669451680099, 88.803818662012, None, 57.4509589860192, 56.2906948450236, 109.590681796036, None, 105.698243469019, 84.1797048410228, None, 97.3034280670257, None, 97.9648225530324, None, 94.1596079770088, None, 82.2871376970213, None]"
NOCCCCCCO,"[None, 57.4321337159954, None, 88.616193471022, 86.3370807829977, 88.0363751549878, 85.5344967719909, 94.8197474449829, 82.223759288003, None, 94.2738146150058, None, 98.0752641370032, None, 91.2812241939994, None, 91.0697536609982, None, 98.3670558220156, None, 93.3551414390067, None, 102.712555646995]"
CCCC[C@H](CCC)ON,"[None, 85.6938840579808, 87.4371040600027, None, None, 87.1534699920054, 87.3756081779796, None, 55.9505849670263, 100.087685500023, None, None, 97.0699947190444, None, 95.5922110240301, None, 96.7405524940201, None, None, 96.7687903990201, None, 95.3512475680321, None, 100.076390338016, None, None, 80.9699963060295, None]"
CCCC[C@H](CC)ON,"[89.2317798000373, 85.6945115670149, 87.4251813889971, None, None, 88.9619509300051, None, 56.0685566590138, 100.107138279045, None, None, 97.0348542150261, None, 95.6191939110333, None, 96.7430625300137, None, None, 96.5943428970325, None, 98.3538781330132, None, None, 80.9812914680366, None]"
C[C@@H]1C[C@H](CO)CC1=O,"[None, None, None, None, 95.8331744799925, None, None, None, None, 100.469210971987, None, None, None, 97.312840702002, None, None, 93.7849851039915, None, 104.408084964994, 90.5884542580006, None]"
CC(C)C[C@H](C#N)NO,"[87.7740763929723, None, 88.4875541260258, None, None, None, None, 64.7758715430025, None, None, None, 94.6622426860239, None, None, None, 98.8615329140156, None, None, 81.0440423680209, 74.1621511650248]"
CCCC[C@H](C#N)NO,"[88.770560684989, 87.9742517640019, 90.5031130340021, None, None, None, None, 64.923963667021, 99.8322893370259, None, None, 96.4763712050094, None, 97.1791812850184, None, 98.8144697390274, None, None, 81.1350311730408, 74.6152126630224]"
C=C1CC(C)(C)C[C@@H]2N[C@H]12,"[None, None, None, 86.3609261250088, None, None, None, None, None, None, None, 110.880840300025, None, 87.6617522820419, None, None, None, None, None, None, None, 97.2494622930193, None, None, 92.5475373560125, None]"
CC1=CC(C)(C)C[C@@H]2N[C@H]12,"[100.681936522985, None, None, 67.4634925900298, None, None, None, None, None, None, None, 87.4923248520416, None, None, 108.728484430037, None, None, None, None, None, None, 92.8261513520225, None, None, 92.4653336770417, None]"
CC1=C[C@@H]2N[C@@H]2C(C)(C)C1,"[101.650182910002, None, None, None, None, None, 83.9719993620478, None, None, None, None, 86.022071265044, None, None, 109.514753207014, None, 92.8248963340256, None, None, None, None, None, None, None, 83.5572159130249, None]"
Nc1cccnc1CO,"[107.639128806041, None, None, None, None, None, 97.819867974006, 87.2795993010436, None, 93.7297643120239, None, 111.472581287029, 112.416982332034, 108.158706258049, 79.0360135680255, None, 104.330901358011]"
CC[C@H]1CNC[C@@H](CC)O1,"[91.1350145970118, None, None, None, None, None, None, 91.6665147200253, None, None, 100.23013004302, None, None, 98.2773220350281, None, None, 91.4318263540115, None, 93.6965063350009, 91.4211587010028, None, None, 98.3130900480091, None, 100.235150115007, None, None]"
C=C(C)C(CO)=C(C)C,"[None, 87.0034953409917, 105.154820675035, None, 80.3770003010285, None, None, None, 110.207523143048, None, 87.9008332110446, None, None, 77.3668396280308, None, 102.82989983002, 85.7591449940301, None, None, None, None, None]"
C=C(C)C(=C)C(=C)C,"[None, 89.4583105490004, None, None, None, None, None, 110.371930501025, None, 88.2064300940221, None, None, 109.853608067014, None, None, None, None, None, None]"
COC1=NC(=O)CC(N)=N1,"[85.2891407530039, None, None, None, None, None, None, 113.028176098025, None, None, 98.0093756920269, None, None, 87.9510339310249, None, 108.309935927024, None]"
Cc1nc(=O)o[nH]1,"[110.700745217016, None, None, None, None, None, None, None, None, None, 84.300814078038]"
OOC1CCCCCC1,"[43.1330861330349, 69.9383880860235, None, None, None, None, None, None, None, None, 91.820881934028, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCCOO,"[87.5092675949988, None, 85.6888639860292, 88.5710128230291, 86.3508859809985, 70.1335433849945, 43.9388076889981, None, None, None, 95.0908313330119, None, None, None, 97.3241358640091, None, 95.3644252570345, None, 94.975369677018, None, None]"
N#C[C@H](O)[C@@H](O)[C@H](O)CO,"[None, None, None, None, None, None, None, None, 97.8970515810251, None, 107.700624688028, None, 106.075376377994, None, 108.359509138006, 95.3945456889941, None, 105.039359019041]"
CO[C@@H]1OC(=O)CC1(C)C,"[86.4148918989796, None, None, None, None, None, None, 87.7314057810087, None, None, 97.0411293050459, None, None, None, 95.1648773950389, None, None, None, None, None, None, None]"
COC(=O)CC(C)(C)C=O,"[93.6475606331245, 100.773552837075, None, 93.5710045351037, 70.1875091591079, 75.9066261851148, None, 80.5552128570779, None, 98.4411018840783, None, None, 93.8565211301319, None, None, None, None, None, None, None, 88.5848180211369]"
C=C/C(=C/C(C)=O)N(C)C,"[None, 99.1169290769772, None, 93.3858893799647, None, None, None, 69.1508642910143, None, 110.624816627993, None, None, 105.208786449006, 94.729386148997, None, None, 89.8316784040208, None, None, None, None, None]"
COC1CN(C)C1,"[83.6193393040108, 89.5907149480228, None, None, 80.654359279006, None, None, 95.3462274960448, None, None, 96.8886446180386, None, None, 92.0411375930426, None, None, None, None]"
CC(C)(C)N1CC[C@H](O)O1,"[83.3488829250159, None, None, 65.5527276850029, None, None, None, None, None, None, 100.755355076014, None, None, None, None, None, None, None, None, 90.9844124370353, None, 98.327522755044, None, None, 105.310442907035]"
CCOC(=O)C1C=C1,"[89.7890077919859, None, None, None, 95.8689424929735, None, None, None, 100.842578827043, None, None, 95.8287819170036, None, 95.6907299370311, None, None]"
NC1=NC(=O)C(=O)C(=O)N1,"[112.490400884992, None, None, None, None, None, None, None, None, None, 107.533707294022, None, None]"
COCCC1=C(O)CCC1,"[86.2649172480016, 89.2637827590278, 73.1976698320343, 111.236010393984, None, 118.132961813013, None, None, None, None, 96.7424350210153, None, None, 94.8956760340052, None, 82.4597026720493, None, 77.5770551430351, 85.0619824950067, None, 95.1874677190532, None, 83.1123120320068, None]"
O=C1CCC=C1CCO,"[None, None, None, None, None, 110.368165446999, 77.224395084998, 97.3718265479957, None, 91.1180718540189, None, 81.8867869550333, None, 111.560432547021, 88.2246278550119, None, 91.8622975280304, None, 104.782080329013]"
C#C[C@H](CCCCC)OC,"[None, None, None, 90.3675710899876, 87.7050504029682, 87.6234742329602, 89.2173470929667, None, 86.590594418964, 131.247899913003, None, 99.1307342750136, None, 97.2111842440089, None, 97.3718265479957, None, 96.2837259419964, None, 100.125336039999, None, None, 95.9699714420038, None, None]"
CCc1cc(=O)nc(C)[nH]1,"[79.3955762251165, 103.349477282063, None, None, None, None, None, 98.5120104010776, None, None, 99.6798046500898, None, None, 86.927566752112, None, 114.789593861108, 94.8253950261113, None, None, 95.9178881950639]"
N=C(N)CCC(=N)N,"[None, 100.16361408901, 97.1333731279914, 82.3530261419619, None, None, None, 96.2918835590114, 103.456153812008, None, 91.108659219007, None, None, None, None, None, None]"
C=C[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, 108.987018137991, None, 107.073743197006, None, 98.8063121220123, None, 96.8660542939886, None, 98.8483552250132, None, 95.6788072659898, None]"
C=CCC[C@H](O)CCCC,"[None, 98.0922068799961, 75.0808243410239, None, None, None, 88.2064300940221, 86.2078139290031, 89.1596162650055, 109.651550169025, None, 105.824372778021, 82.424562168031, None, 97.1063902410238, None, None, 103.52831734704, 96.9557880810474, None, 95.8519997500163, None, 97.0699947190444, None, 100.134748675047, None, None]"
Cc1ccc(CC#N)cn1,"[100.744687422969, None, None, None, None, None, None, None, None, None, 91.0383782110061, None, None, 112.02478920699, 111.503329228023, None, None, 104.97723562802]"
C=CCC/C=C(\C)CC,"[None, 99.5511653049866, 59.0009062159939, 99.0579432309834, None, 97.3592763680274, 95.8250168629774, 75.0751767600025, 108.807550564016, None, 105.780447148025, 84.1928825300252, None, 82.4848030320216, None, 105.682555744023, 86.3433558730175, None, None, 84.6999098019935, None, 99.1206941310033, None, None]"
C[C@@H]1CC[C@H](N)C1,"[None, None, None, None, None, None, None, 100.51690165601, None, None, None, 94.9339540830156, None, 95.8965528890108, None, None, 98.608646787012, None, 95.6317440910017, None]"
CN1CCN1C,"[65.4742890600226, None, None, None, None, None, 94.8762232550187, None, None, 94.7237385680113, None, None, None, None, None, None]"
CN1CC=CC(=O)C1,"[79.2104610700131, None, None, None, None, None, None, None, 91.664004683996, None, None, 65.8338517170066, None, 105.941089452012, 110.414601113025, 73.836473993991, None]"
C/C(CC(C)(C)C)=N/O,"[96.8327963170012, 96.509001673034, 73.0778156129802, 85.6066603070227, None, None, None, 62.6730888839967, 88.0621030240298, None, None, 89.6628784830189, None, 99.8780974940172, None, None, None, None, None, None, None, None, 81.5648748380257]"
CC(C)CC/C=N/O,"[88.0821833119791, None, 86.8139876230064, 74.7564021879869, 99.665999451982, None, 62.6517535780149, None, None, None, 95.5972310960174, None, None, None, 98.1944908470232, None, 83.4549319460335, None, 103.984516390029, 82.5469264230074]"
NC(O)O,"[93.5641019360142, 102.021668238027, None, 103.369557570013, None, 93.152456032019, None, None]"
CCO[C@@H]1CCC=C(C)O1,"[88.6005057459903, 85.8614289609858, None, None, None, None, None, 103.936825706007, None, None, 101.405454400013, None, None, 94.5361133770213, None, None, 99.7017674649987, None, 82.914019188008, None, 111.993413756998, 89.7362970360119, None, None]"
C=C(C)CN(C)CC(=C)C,"[None, 100.87771933099, 90.1466879219389, 69.3322143920201, 81.306341129965, None, None, None, None, 110.560183201014, None, 88.6444313760221, None, None, 83.2045558550236, None, 91.790761501997, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, None, 100.853246480016, None, None, None, 97.7771973620424, None, 97.6937386650391, None, 98.5822914090429, None, None, 109.872433337038]"
CC1(C(=O)O)C=CCC=C1,"[58.3420217660523, None, None, 109.403684114009, None, None, None, None, None, None, 101.733014098042, None, None, None, None, None, 75.7365712460448, None, None, None]"
CC1(C)C[C@@H]2CCC(=O)[C@@H]21,"[87.0147905030345, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.6707701779978, None, None, 96.6608588510073, None, 89.1131805990157, None, None]"
CC1(C)C[C@@H]2C(=O)CC[C@@H]21,"[85.1648939710323, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7819680880225, None, None, 87.3749806690168, None, 93.2591325620351, None, None]"
CC1=CC[C@@H]2[C@@H]1CC2(C)C,"[104.395534785026, None, None, None, None, None, None, 89.8749765250185, None, None, None, 84.6133135599981, None, None, 111.808298602002, 88.1876048239983, None, None, None, 102.165995308019, None, None, None, None, None, None, None]"
N#CC1=C(C(=O)O)CC1,"[None, None, None, 105.786722237974, None, None, None, None, None, 113.432919403002, 93.7241167310025, None, 89.0372520099934, None]"
N#CC1=C(C#N)CCCC1,"[None, None, None, None, None, None, None, None, None, None, 81.6169580850012, None, 97.8248880459933, None, None, None, None, None]"
COC(=O)[C@H](N)C#N,"[None, 102.740793552031, None, None, None, None, None, 99.0761409920445, None, None, None, 103.850856973046, None]"
C[C@H](C#N)CCC(N)=O,"[None, None, None, None, None, 89.1847166250134, 103.501961968999, None, 101.867301024024, None, None, None, 99.4651965720253, None, 93.8201256080098, None, 116.032061681003, None]"
Cc1nc(C)n(CCO)n1,"[110.55955569198, None, None, 109.981619903012, None, 92.919022684002, None, 96.955788080976, None, None, 92.2915136840168, None, None, None, None, None, None, None, 94.5110130170133, None, 104.432557816004]"
CCC(CC)COC=O,"[None, 86.3395908189914, None, None, 86.7480991779944, 95.0462781940173, 102.211803465011, None, None, None, None, None, None, 95.9825216220078, None, None, None, None, None, 95.9404785190069, None, 97.9836478230205]"
C#CC[C@H](O)CCCC,"[None, 126.866004565973, None, None, None, 89.3924221039884, 87.7125805109492, 89.2236221829865, None, 90.2954075549914, None, None, 105.266517277003, 98.7912519060147, None, 97.3065656119822, None, 97.0787798449865, None, 100.146043836983, None, None]"
CC/C(=N\O)C(C)(C)NO,"[77.7797405500227, 97.0768973179913, None, 63.4373948459932, 89.7613973960199, 69.7997085969813, None, 57.0173502670082, 64.9578491530067, 99.711807609009, None, None, 88.4530411310059, None, 81.0954981060336, None, None, None, None, None, None, 80.8664573210055, 73.1242512790057]"
Nc1cccc2c1CCN2,"[106.362775500017, None, None, None, None, None, None, None, None, None, None, 92.155344231004, None, 112.538091569014, 110.505589918009, 113.175013204011, 84.1351517019926, None, 88.9148877550169, None, 85.5759123659933]"
Cc1ccoc1C(=O)NN,"[112.234377213032, None, None, None, None, 112.398784571045, None, None, None, None, 89.2926481729549, None, None, None, 117.619031942063, 81.7085743990552, None, None]"
O=c1ccn(CCO)cc1,"[None, None, None, None, 79.6566199689925, 80.9806639590025, 96.8829970370171, None, None, None, 114.466426726032, 110.900293079011, 92.2933962110121, None, None, None, 107.034837639033, None, None]"
CO[C@@H]1CCNC(=O)C1,"[85.4064849360287, None, None, None, None, None, None, None, None, 94.8423377690329, None, None, None, 99.3534999700219, None, 89.8825066330351, None, 108.061442363045, 94.5022278910355, None]"
COc1cc(=O)[nH]cc1C,"[71.8190325590194, 104.568099759983, None, None, None, None, None, None, 108.631220534962, None, 98.0903243530365, None, None, 114.403675826012, 96.5020990740157, 112.001571374013, 89.1520861569888, None, None]"
COCCCCC(=O)OC,"[85.3544016889462, 85.8633114880168, 86.623224886953, 89.7896353009843, 85.7346721429848, 95.0123927079602, None, 101.08165975601, 93.8759739089758, 95.2025279350152, None, None, 92.2400579460041, None, 98.8301574640235, None, 96.0220546889793, None, 92.3774824170495, None, 98.16750796002, None, None]"
C=C=C[C@H](O)C(C)(C)C,"[None, None, None, None, None, 87.0430284079988, None, None, 90.2238715290294, None, 88.9619509300051, None, 104.339058975026, 100.028072145031, None, None, None, None, None, None, None, None]"
O=NNC(=O)O,"[None, None, 75.5746739239898, None, None, 87.3298000209882, 113.977597215018]"
Cc1nnc(N)n(N)c1=O,"[None, None, None, None, 115.121546122019, None, None, None, None, None, 88.2710635210016, None, None, 99.6107786600144, None, None, None]"
CCO[C@@H]1C=CC[C@@H](C)O1,"[87.8437298920461, 85.7591449939944, None, None, None, None, None, None, None, None, 101.141273111038, None, None, 94.044773830049, None, None, 111.000694519043, 107.991161355044, 85.8997070100676, None, None, 101.551663997037, None, None]"
C=CCOCC(=C)O,"[None, 96.653956251989, 70.6575133999914, 74.5380290560032, None, None, 112.05930220201, 109.753834136017, None, 107.497311772042, 80.7585257730283, None, 83.0489336230241, None, 113.547753550033, None, 83.7191132350442]"
Nc1ccnc(N)c1N,"[107.000952153047, None, None, None, None, 105.494303044034, None, 106.150677458018, None, 87.2544989410357, None, 113.36514843103, 106.822112088035, 87.6981478040213, None, 82.0279764800335, None]"
C/C=C/c1ccccc1N,"[101.847220736004, None, 115.591550363009, None, None, None, None, None, 104.692346542026, None, 82.9855552140414, None, None, 106.451254269044, 100.284723326025, 110.391383280048, 111.863519394041, 110.871427665048, 111.49015153902, 91.2473387080492, None]"
C[C@H](CNCCN)C(=O)O,"[None, None, 82.6648981149949, 83.1963982379728, 74.9848154640166, 87.3084647150064, None, None, 111.015754735005, 100.221972426005, None, None, None, 87.609669034995, None, 91.9457562249981, 89.8687014349987, None, 90.0161660500187, None, 97.5883171530199, None, 111.199614872005]"
C=CCCC(=O)NC,"[None, 99.5549303590127, 71.805854870017, 88.0545729160132, None, 98.8778481480101, 96.9620631709959, 109.640882516016, None, 105.777309603033, 83.4888174320193, None, None, None, 106.477609647013, 92.7138272410207, None, None]"
CCOC(=O)/N=C(\N)OC,"[89.51604137714, 91.8761027261026, None, None, None, None, 121.254819088122, 107.112648755086, 84.7601506660911, 101.382864075999, None, None, 95.6035061861086, None, 114.66785711513, None, 98.8044295950171, None, None]"
CC(C)NC(=O)CC#N,"[83.6456946819799, None, 101.765644565996, 104.122568370002, None, 81.6332733189956, None, None, None, None, None, 93.1361407980246, None, None, None, 111.345824468992, 91.2385535820001, None]"
CN1C(=O)CC[C@@H]1C(=O)O,"[97.4766205510165, None, None, None, None, None, None, None, 110.464801833041, None, 93.109157911057, None, None, 94.6001192950024, None, 96.9608081530347, None, None, None]"
CCCCN(C)N(C)C,"[88.849626819039, 87.3818832679994, 80.2571460820101, 63.729814040004, 63.788172377035, 57.0631584240352, 64.416936395017, None, 99.3202419930346, None, None, 96.8779769650298, None, 97.2532273470455, None, 90.1742983180119, None, 91.9319510270329, None, None, 91.1105417460379, None, None, None, None, None]"
Nc1ncncc1O,"[107.338551995015, None, None, None, None, None, 111.801396002983, None, 91.2128257129937, None, None, 103.424150853017, 77.7508751359886]"
Cc1nc(C)c(N)c(N)n1,"[101.434319814012, None, None, None, None, 106.572991015022, None, 107.985513774022, None, None, 91.3948033230336, None, None, 91.1306220340229, None, None, 83.5496858050083, None, 88.963833457036, None]"
Cc1cc2ncccc2o1,"[112.790977696017, None, None, None, None, None, None, None, None, None, None, 87.3743531600184, None, None, 119.273773175022, 106.694100252037, 112.553779294046, 112.511108682046]"
CC1=NNC(=O)C1=O,"[107.332276904995, None, None, None, None, None, None, None, 84.1872349490038, None, None, 103.14051678502]"
COc1cccnc1OC,"[64.0303908509941, 101.143155638034, None, None, None, None, None, 103.116671443009, 69.9578408650101, None, 96.7305123500454, None, None, 110.700117708053, 112.826745709034, 107.848089303048, None, None, None]"
N#CCc1[nH]cnc1C#N,"[None, None, 104.24807016997, None, None, None, None, None, None, None, 79.8065946200062, None, 100.604752916002, None]"
CCCC(C)(C)OC(N)=O,"[88.5195570849806, None, 86.1770659880093, 87.0656187320132, None, 92.5600875360165, 99.7011399560003, 105.451632432035, None, 100.269035601029, None, None, 96.4079727240394, None, 98.8477277160148, None, None, None, None, None, None, None, 112.873181375024, None]"
C=CC(=O)CO,"[None, 98.0426336689786, None, None, 90.8068273899843, 108.604237647994, None, 105.381351423998, 76.9156606569928, None, 106.478237156011]"
CC1=C(C)NC(=O)CC1,"[103.127339095982, None, 103.094081118995, None, None, None, None, None, None, 83.4624620540145, None, None, 86.8679533970128, None, None, 93.5791621520118, 91.1375246330055, None, 80.2847564780117, None]"
O=C1CNC(=O)[C@H](CO)N1,"[None, None, None, None, None, None, None, 98.2986573410099, None, None, 84.340974654008, None, 108.321231089031, None, 95.6580994690421, None, 103.713432502036, 108.767389988046]"
CC1(C)OCCC1=O,"[70.2289247530034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.8695782900399, None]"
COC1=C(OC)CC=CC1,"[49.1992156360217, 99.1451669820129, None, None, None, None, None, None, None, None, 94.868693147002, None, None, None, None, None, 75.8018321820227, None, 108.633103062028, None, None, None]"
O=c1ccccn1CO,"[None, None, None, None, None, None, 87.7816065010246, 95.2797115420344, None, 114.541100297022, 109.932674201029, 115.105230888024, 111.392887644016, None, None, 105.974347429035]"
COC1=CC[C@H](C)CC1,"[61.7983413380294, 101.52781865499, None, None, None, None, None, None, None, 96.7518476560272, None, None, 115.058167713001, 83.9462714930057, None, None, 100.414617689018, None, None, 97.6209476210088, None, 87.3423502010279, None]"
C#Cc1ccccc1N,"[None, 141.771225843008, None, None, None, None, None, 109.699240853047, None, 121.769376468035, 111.911210078027, 112.426394967046, 110.792989040032, 112.008473973031, 93.7153316050247, None]"
CC[C@]1(C)NC1(C)C,"[86.1952637489634, None, None, None, None, 91.9413636620092, None, None, 99.2825914530226, None, None, 95.2157056240176, None, 96.7148246250137, None, None, 93.4003220869996, None, None, None, None, None, None]"
C[C@H](C=O)n1cccc1,"[None, None, None, None, None, None, None, None, None, 100.772297819042, None, None, None, 89.4934510530187, 117.927138861034, 117.65228991905, None, None]"
CC/C=C/C(=O)CCCC,"[72.6316567140009, 99.3183594660036, None, 96.6376410180302, None, 82.7734571720062, 82.4709978340208, 87.6328868680077, 89.1935017509912, None, None, None, 79.2073235250211, None, 105.016768695027, None, 89.1075330180299, None, 97.8010427040178, None, 96.9601806440363, None, 99.6258388760121, None, None]"
CC1(C)CCCC1(C)C,"[82.4295822399827, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7783318510161, None, 94.1106622750253, None, None, None, None, None, None, None, None, None]"
CCCCNC(=O)N(C)C,"[88.4837890719639, 88.3664448889748, 82.9855552139344, None, 92.8562717839821, None, 89.9772604919743, 84.3849002840397, None, None, None, None, 96.3000411760265, None, 98.4059613800244, None, 92.4621961319783, None, None, 90.7490965620231, None, None, None, None, None]"
CNc1nc(C)ncc1C,"[84.5543277140043, 105.615412280978, None, None, 101.02518394601, None, None, None, 106.321987414978, None, 91.7267555840159, None, None, 97.130235583035, 92.4935715820418, None, None, 105.437199725036, 89.8429735660636, None, None]"
CNc1ncncc1C,"[85.0739051660123, 106.26300156902, None, None, None, None, None, 106.102986773996, None, 91.8196269159955, None, None, 97.346098679025, 106.274924240025, 105.779192129993, 90.0418939190251, None, None]"
CNc1ncnc(C)c1C,"[83.8653228320674, 104.848596283024, None, None, None, None, 98.9205187600093, None, 104.413732546052, None, 91.7367957280263, None, None, 96.3728322200211, 105.919754146066, 92.5293395950228, None, None, 88.7918959910778, None, None]"
CCc1cncnc1NC,"[78.230919521025, 103.461801392958, None, None, None, None, None, 105.365663699002, 84.3403471450095, None, 98.8558853329942, None, None, 86.9551771480423, None, 105.671260582015, 106.234136155021, 96.6426610900175, 91.7644061240279, None, None]"
COC(OC)(OC)C(C)C,"[86.7863772269691, 90.7792169940184, None, None, None, None, 84.2650460650213, 87.58958874701, None, 95.7158302970034, None, None, None, None, None, None, None, None, 94.5549386470094, None, None, None, None, None, None]"
CCc1nccc(NC)n1,"[81.7311647229982, 99.0648458298946, None, None, None, None, 105.776682093999, 86.3251581120278, None, None, 100.828146120008, None, None, 88.2773386110215, None, 104.992923353016, None, 98.2785770530249, 91.5617207170402, None, None]"
CC(C)NC1CCCC1,"[81.5259692800169, None, 81.2159798340148, 79.807849638003, None, None, None, None, None, None, None, None, 89.0184267400052, None, None, None, 93.0620947360332, 87.0787964210156, None, None, None, None, None, None, None, None]"
COC1=CC[C@H](C#N)CC1,"[63.8816712180129, 102.170387871008, None, None, None, None, None, None, None, None, 97.2438147119979, None, None, 116.356483834004, 84.7388153600023, None, None, 98.7190883710185, None, 87.7552511230198, None]"
C=CC1CC(C)(C)C1,"[None, 99.8611547510243, None, None, 88.5616001880172, None, None, None, 109.576249089037, None, 105.892771259027, 82.8518957970222, None, None, 100.764767711026, None, None, None, None, None, None, None]"
C=C[C@H](C)C(=C)CO,"[None, None, None, None, None, 94.861163039021, 82.8104802030198, 109.730616303039, None, 106.586168704024, None, 100.417755234046, None, None, 109.59946692205, None, 81.4111351330215, None, 103.658211710033]"
C=CCC(C)CC=C,"[None, None, 73.5967655560255, 88.821388914039, None, None, None, None, None, None, None, None, 95.6260965100159, 100.728999698009, None, None, None, None, None, None, None]"
C#CC[C@H](C)CC,"[None, 125.326097480008, None, None, None, 89.6459357399904, 131.448702792995, 88.5509325350084, None, None, 100.594712771991, None, None, 97.4797580960086, None, 99.8780974940172, None, None]"
C=C(CO)C/C=C/C,"[None, 95.6926124639906, 83.1160770859973, 85.2508627039936, 88.0614755149957, None, 101.913736690014, 110.068216145008, None, 81.8635691220206, None, 103.589813228992, 76.2705814050163, None, 107.273291059001, 106.800776782017, 86.7255088540158, None, None]"
C=CCNO,"[None, 94.9126187769981, 56.5373058819896, 65.2703486349847, 109.675395510983, None, 107.152181821986, 80.1485870249988, None, 80.2402033389994, 72.0079127679884]"
NCC(CO)CO,"[86.9714923820368, 82.837463090023, 86.172045916022, None, None, None, None, None, 87.3768631960478, None, 94.072384226015, None, None, None, None, None, None]"
CN1CCN(N(C)C)CC1,"[82.0009935929947, None, None, None, 60.4843374920296, 64.4865898940551, None, None, None, None, 91.8641800550257, None, None, 92.229390293031, None, 91.7480908900334, None, 91.3558977650248, None, None, None, None, None, None, None, None, None]"
CCCCn1cncc1C,"[None, 87.977389308994, 82.7784772439935, None, None, None, None, None, 111.262993281023, None, 98.4078439070196, None, None, 97.1132928400421, None, 96.549789758038, None, 91.9030856130344, None, 114.947726128994, 115.297876151037, 87.5569582790211, None, None]"
CCCCN(N)CC,"[89.3654392170208, 86.1061574709744, 77.277733350006, 61.219778039992, 60.5928965490052, 61.2348382559896, 79.0341310409946, 99.6070136060239, None, None, 97.1120378220096, None, 95.8733350559981, None, 88.5942306560061, None, 76.7619209520242, None, 88.273573557031, None, 98.9776220790078, None, None]"
Cn1cnccc1=N,"[76.8296919240315, None, None, None, None, None, None, None, 94.7726842700304, None, None, 106.511495133034, 107.760865552019, 113.89602104501, 98.7391686590035]"
C=CC(=O)NC=O,"[None, 102.511752767002, None, None, None, None, 112.384979373044, None, 109.615782156044, None, 95.0902038240135]"
COC(CN=C(N)N)OC,"[None, 88.4417459689987, 77.0455550199502, 83.2986822049286, None, 99.7915012520218, None, None, None, None, None, None, 93.8778564360424, 88.8715896341263, None, 99.8693123680394, None, None, None, None, None, None]"
CC(=O)OCC(=O)CO,"[97.1904764469899, None, 100.802418251002, 85.8720966139589, 84.5731529840282, None, 85.1033980890092, 90.7986697729693, 97.4659528980435, None, None, 87.1158194520291, None, 79.1044120490312, None, 105.119052662019]"
CC(=N)/C=C(/C)N,"[82.1854812390282, None, None, None, 98.0514187949921, 102.572621139991, 92.9579282420108, None, None, None, 109.910711386013, 88.869707107024, None, None, None, None]"
O=CC1C=COC=C1,"[None, 57.3599701809992, None, None, None, None, None, None, 87.9729967460408, 61.4023831590303, None, None, None, None]"
O/N=C/C1CCOCC1,"[61.8033614100167, None, None, None, None, None, None, None, None, 82.2959228230348, None, 80.2370657940251, None, None, None, None, None, None, None, None]"
CC#CCC(=O)OCC,"[126.902400088024, None, 118.055778205994, 79.807849638003, None, 100.393909891963, 94.7984121389654, 90.3412157120185, 90.6430475410411, None, None, 83.3796308660096, None, 96.2492129470122, None, None, None, None]"
C=C/C=C\OC(C)(C)C,"[None, 118.593553418992, None, None, 56.5737014040225, 86.1067849800441, None, None, 110.032448132027, None, 98.5000877300364, None, 104.552412035022, 100.220089899046, None, None, None, None, None, None, None, None]"
CCOC(C)(CC)OCC,"[None, None, 89.1809515709872, 87.4684795100304, 85.4899436329963, 90.1435503770538, None, None, None, None, None, None, None, None, 100.315471267019, None, None, 97.8085728119988, None, 99.536732598023, None, None, None, None, None, None, None]"
COC(=O)[C@H](C#N)C(C)C,"[94.889400944021, 101.256107257998, None, None, None, None, None, 89.812853133997, None, 98.7717991270281, None, None, None, 95.8965528890108, None, None, None, None, None, None]"
CC(=O)n1cc(C)nc1C,"[89.9628277850107, None, 80.4497913449874, None, None, 109.572484035011, None, None, 108.028184385986, None, None, None, None, 117.604599235028, 89.9973407800306, None, None, 89.5706346600378, None, None]"
O[C@H]1CC[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 102.410723818008, None, 98.0746366280048, None, 96.7405524940201, None, None, 109.407449168035, 109.485887793015, None]"
O=C1COC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 86.0973723450322, None, 87.9516614400233, None, 97.6127900040294, None, 97.7357817680399, None, 85.4861785790415, None]"
C#C[C@H](C)C(C)(C)C,"[None, None, None, None, 86.6627579540315, None, None, 131.261705111004, None, 99.9822639880039, None, None, 99.9521435560086, None, None, None, None, None, None, None, None]"
CC[C@H](C)/C=C/CC(C)C,"[90.0983697289539, None, None, None, None, 100.198754592992, 72.9077606739815, 88.1235989060172, None, 99.4921794589928, None, None, 97.2419321850027, None, None, 100.521921727997, None, None, 106.365285536011, 105.965562302986, 84.858669578985, None, 95.4466289360053, None, None, None, None, None, None]"
C=C(CCCC)CC(C)C,"[None, 96.4311905569807, 75.6185995540216, 87.2143383649944, 89.280725501985, 97.2212243880193, 74.2926730370163, 87.8311797120065, None, 110.248311228017, None, 85.8538988530405, None, 96.7223547330304, None, 97.1070177500223, None, 99.5894433540326, None, None, 86.5717691490472, None, 94.54678103003, None, None, None, None, None, None]"
C=C(CC(C)C)[C@H](C)CC,"[None, 95.5495404119952, 73.0069070960166, 87.5732735130156, None, None, None, None, 89.4558005130424, 109.297007583993, None, 85.4328403140335, None, 94.6879705550302, None, None, None, None, None, None, None, 100.036857271009, None, None, 96.6658789230303, None, 98.7247359520043, None, None]"
CN(C)C(=NN=O)N(C)C,"[82.2388195040363, None, None, None, 36.3252409919945, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=CN=C1C=NC(=O)N=C1,"[None, None, None, None, None, None, None, None, None, None, 50.1511467890082, 52.4835977420405, None]"
CCC(=O)Nc1ncc[nH]1,"[86.1582407180212, 90.2621495779684, None, 84.460201364028, 122.760213178995, None, None, None, None, None, 100.698251757015, None, None, 91.1136792909943, None, 92.4446258800226, 116.172623697005, 119.509716558997, 89.7714375399946]"
C=C[C@H](N)C(=O)O,"[None, None, None, None, None, 110.174265165989, 108.732876993026, None, None, None, 102.371190751001, None, None]"
CC(=O)c1cn(C)nc1C,"[85.5081413940217, None, None, None, None, 96.4217779220045, None, None, 108.776175113988, None, 95.6750422119993, None, None, 117.160950372006, 93.3256485159741, None, None, 91.8127243170129, None, None]"
CCC[C@H](O)[C@H](N)C(=O)O,"[88.1097937079808, 87.6498296109293, None, None, None, None, None, None, 109.644020061044, 98.7015181189915, None, None, 95.7195953510295, None, 97.044266850038, None, None, 105.464182612039, None, 99.590070863031, None, None]"
CN1CCCCC(=O)C1=O,"[93.7059189701198, None, None, None, None, None, None, None, None, None, 92.4690987311035, None, None, 91.2554963251, None, 98.1449176361127, None, 97.8970515811321, None, 89.7965379001095, None]"
CC1(C)OCC(CN)CO1,"[84.8360792550064, None, None, None, None, 82.0700195829987, None, None, None, None, 99.6245838580152, None, None, None, None, None, None, None, 97.8286531000195, 90.9913150360179, None, 98.1631153970311, None, None, None]"
C=C1CC(C)=C(C)C1=O,"[None, None, None, None, None, 109.297635092991, None, None, None, 109.773286915003, None, None, None, None, None, None, 89.0893352570045, None, None]"
C=C1CC[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.598461250024, None, 84.0278476630138, None, 96.8252662090202, None, None, 96.4857838400213, None, 97.9510173550316, None, 98.560328594027, None, 97.5983572970302, None, None]"
CC(=O)C1=CCCCC1=O,"[None, None, 96.5033540920126, None, None, None, None, None, None, None, 94.0548139740237, None, None, 108.73915208301, 79.2631718260227, None, 97.2808377430114, None, 90.6367724510213, None]"
CCC(=O)/C(C)=C/C(C)=O,"[83.5967489800321, 72.6849949790089, None, 87.6780675160007, 97.3385685710084, None, 90.8250251509741, None, None, None, None, None, 88.2967913900437, None, 83.1217246670187, None, None, 105.921009164027, 94.2568718720129, None, None]"
CC(=O)O[C@@H]1CCCC1=O,"[95.76352098099, None, 97.7451944029805, None, None, None, None, None, None, None, 97.3009180310321, None, None, None, 97.9453697740101, None, 98.5716237560341, None, 89.5813023130109, None]"
C=CNCC(=O)O,"[None, 98.6726527049931, 66.6828713940032, None, None, None, 111.577375290014, None, 106.131224678996, None, 74.6139576449899, None, None]"
CC[C@H](O)CNC[C@H](C)O,"[89.3346912760271, None, None, None, 84.3503872889842, 84.521069737017, None, None, None, 100.461053355044, None, None, 96.8227561730266, None, None, 102.986149571017, 91.5642307530339, None, 91.780093849024, 91.7098128410231, None, None, 100.126591058032, None, None, 102.828644812023]"
C1=C2CCC[C@H](CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 107.230620447002, 99.8191116480235, None, 95.8840027090068, None, 93.7567471990271, None, None, 96.5786551720008, None, 83.9249361870239, None, None, None, None, None]"
O=C1C=CNC(=O)/C1=N/O,"[None, None, None, None, None, None, None, None, 64.3278301169566, None, 116.005078793964, 110.387618226022, 98.5164029639595, 70.8595712980163]"
O=C1N=CNC(=O)/C1=N/O,"[None, None, None, None, None, None, None, None, None, None, 103.249075841996, 111.51399688096, 71.8993537109593]"
O=C1CC=C(CO)O1,"[None, None, None, None, 106.037098329019, 80.9254431669279, None, None, 76.3452549760418, None, 117.477842417027, 79.3039599110268, None, 105.244554462023]"
Cc1cc(=N)ncn1O,"[107.915860274984, None, None, None, None, None, None, 43.3972674219743, None, 87.6824600789896, None, None, 114.398655753989, 97.6121624949953, 104.82161339602, 69.3328419010186]"
Nc1cccc(CO)c1O,"[108.175021492043, None, None, None, None, 101.739916696989, 86.4845453979821, None, 116.062809621997, None, 85.926062388001, None, 111.874187047014, 111.53031211499, 111.874814556012, 84.1338966839957, None, 102.944733977015, 77.8324513059966]"
C#CCNC(=O)NCC,"[None, 116.562934294982, 79.0454262030018, 95.8363120250202, None, 96.9695932789412, None, None, 131.863486242018, 80.4886969029962, None, 101.756231930984, 101.525308618996, None, None, 101.004476148991, None, None]"
C#CCNC(=O)NC,"[None, None, None, 95.6618645229969, None, 96.8409539339449, None, 131.832738300989, None, None, 101.548526452009, 101.073502138995, None, None, None]"
COC(C)(OC)C1CC1,"[None, 89.8398360210002, 89.8159906789891, None, None, 95.6562169420112, None, None, None, None, None, None, 101.419259598014, None, None, None, None, None, 106.791991656004, None, None, None, None]"
C[C@H](O)C1CCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 100.305431123008, None, None, None, 102.661727418016, 90.8200050789867, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1c(C)c[nH]c1=O,"[83.6162017590187, 72.4346188879633, None, 109.23551170197, None, None, None, None, None, 100.57714252, None, None, None, None, 85.1190858140053, None, None, 112.818588091983, 83.2986822049999]"
CC1(C)COC(N)=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.30480361401, None]"
CCC=C(C#N)C#N,"[71.8309552299893, 107.409460511979, None, None, None, None, None, 101.025811455009, None, None, 77.4358656179992, None, 109.34658079501]"
C[C@@H]1CNC(C)(C)O1,"[None, None, None, None, 85.0964954900266, None, None, None, 100.69260417603, None, None, None, 92.5682451530316, None, 91.947638752029, None, None, None, None, None, None]"
CCCCc1nnc(N)o1,"[89.0491746809989, 88.1505817929848, None, None, None, None, None, 117.384971085011, None, None, 99.3898954920371, None, None, 96.7267472960193, None, 97.4000644529958, None, 86.1852236049887, None, 90.385768851013, None]"
COC1=CCCC/C1=N\O,"[62.8004732109961, 97.9528998819911, None, None, None, None, None, None, 61.4325035909899, None, 94.716835968993, None, None, 110.748435901002, 78.6733133660139, None, 97.2387946400106, None, 87.0762863850219, None, 81.2812407699927]"
CCN(C)C(C)(C)C,"[79.4589546340278, 75.725276084002, 75.8012046729886, 72.3166471960115, 80.2088278889894, None, None, 99.2825914530226, None, None, 89.6296205060316, None, 89.5737722050299, None, None, 99.1501870539645, None, None, None, None, None, None, None, None]"
NCCc1cn[nH]n1,"[87.0574611149624, 73.0106721500071, 109.793994711986, None, None, None, None, None, 97.726369133028, None, 90.410869211021, None, 89.2769604480302, None, 117.725080963009, 109.979109867018]"
COC(=O)C[C@H](C)NO,"[None, 100.936077668021, None, 95.0123927079959, None, None, None, 66.1651764689905, 98.2346514230288, None, None, 93.6732885020238, None, None, 100.935450159023, None, None, 81.4933388120279, 71.7663218030098]"
CO[C@]12CCCN1O2,"[None, None, None, None, None, None, None, None, None, 96.4042076700132, None, None, 98.5157754549968, None, 97.9805102779928, None, None, None]"
CC1(C)NC(=O)OC1(C)C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.134362224023, None, None, None, None, None, None]"
C[C@]12OCCN1O2,"[None, None, None, None, None, None, None, None, 101.401061837024, None, None, 96.2197200240153, None, None, None]"
Oc1ccc2c[nH]cc2c1,"[112.300265657972, None, None, None, None, None, None, None, None, None, None, 80.4064932239897, 111.965803360996, 111.033324986996, 116.345816180995, 80.3054642749951, 115.272775790994, 112.273282771005]"
CCCn1ccc(=O)[nH]1,"[89.1257307790197, None, 59.1973165329974, None, None, None, None, None, None, 99.4539014100181, None, None, 96.3533794409989, None, 89.9772604920099, None, 113.362010886038, 118.90730791902, 76.6464592960304]"
Cn1ccc(=O)[nH]1,"[59.4740480020121, None, None, None, None, None, None, None, None, None, 114.493409613, 119.752562541991, 77.8550416300109]"
CCn1ccc(=O)[nH]1,"[None, 59.8135303709754, None, None, None, None, None, None, 100.885249439007, None, None, None, None, 114.37230037602, 119.692321678, 77.6655339120257]"
C1CNC2(C1)CCC2,"[None, None, None, None, None, None, None, None, None, 96.2692932350328, None, 90.3336856040375, None, 90.6945032790182, 96.5234343800332, None, None, None, 99.115674059016, None, None, None]"
CC/C=C/CCC#N,"[75.8658380999681, 99.9653212449754, None, 101.250459677012, 69.1496092730175, None, None, 100.478623607035, None, None, 83.5390181520352, None, 106.585541195026, 107.160966948, 85.484923561009, None, 92.150951668015, None]"
CCc1n[nH]c(=O)n1CC,"[77.8882996069983, 110.002327699996, None, None, None, None, None, 79.0717815809709, 85.0651200399988, None, 99.8806075300466, None, None, 85.6687836980085, None, 93.8860140530218, 93.9795128940354, None, 100.936705177055, None, None]"
CCCCONC(N)=O,"[89.2650377770246, 88.3206367319835, 88.1198338519911, None, None, 78.1593834950273, 101.983390189017, None, 100.417755234046, None, None, 95.8124666830447, None, 97.6303602560207, None, 95.2659063440336, None, 86.9137615540399, 111.679031748043, None]"
C/C=C(/CC)C(C)=O,"[97.1597285060319, None, None, 76.2159881219758, 90.2847399019827, None, None, 83.2214985980165, None, None, 101.054049360009, 86.1450630290188, None, 99.8768424760204, None, None, 94.1094072570285, None, None]"
COCC(=O)OO,"[86.6075371620283, 78.6231126460336, None, None, 81.09298807004, None, 97.9416047200196, None, None, 84.7375603420411, None, None]"
C/C=C(\C)C(=O)C(=O)OC,"[100.20753971897, None, 95.1636223770064, 93.2503474359859, None, 76.5416652930096, None, 92.5331046490133, None, 81.3879173000087, None, None, 107.761493061017, 87.3009346070254, None, None, 98.3174826109981, None, None]"
CCC[C@H](CC)CC(C)C,"[88.3306768759938, 85.9718705449924, None, None, 87.7533685960246, None, 84.4043530630263, 86.7976723890119, None, 100.12094347701, None, None, 96.1701468130334, None, 95.7170853150359, None, None, 95.7239879140184, None, None, None, None, 95.4980846740181, None, 94.0058682720046, None, None, None, None, None, None]"
CCCCC(C)(C)C(C)C,"[89.2800979930223, None, 86.501488140975, 82.3053354579753, 84.3522698159794, None, 79.7614139720132, 85.269060465019, None, 100.09898066203, None, None, 97.1089002770175, None, 95.9693439330054, None, 96.3916574900092, None, None, None, None, None, None, None, 93.8584036570202, None, None, None, None, None, None]"
CCCC[C@H](C)C(C)(C)C,"[89.3008057900057, 86.3220205669644, 85.6901190039903, None, None, None, 83.2716993179611, None, None, 100.140396255997, None, None, 97.0674846830151, None, 96.1412813989993, None, 95.2044104620105, None, None, 98.1022470240064, None, None, 99.9358283220141, None, None, None, None, None, None, None, None]"
CCC(CC)CC(C)(C)C,"[None, 81.7832479700094, None, None, 83.0501886410209, 80.9154030230246, 83.6205943220076, None, None, None, None, None, None, None, 91.7267555840159, None, None, None, None, None, 94.8448478050265, None, 99.2493334760352, None, None, None, None, None, None, None, None]"
CCCC(CCC)C(C)C,"[None, None, 83.603651578979, None, None, None, 81.3741121019722, 84.6616317529831, None, None, None, None, None, None, None, None, 93.461817968987, None, None, None, None, None, None, None, 92.2168401129914, None, None, None, None, None, None]"
CCC[C@H](CC)[C@H](C)CC,"[88.1154412890378, 85.1485787370021, None, None, 87.2413212520333, None, None, None, 88.1731721170348, 100.12094347701, None, None, 96.0484100670198, None, 95.0556908290292, None, None, 95.3857605630163, None, 99.5279474720095, None, None, None, 98.9067135620085, None, None, 96.3408292610305, None, 99.7218477530194, None, None]"
CC[C@H](C)[C@H](C)C(C)(C)C,"[87.5513106979997, None, None, None, None, None, 82.2476046299784, None, None, 99.1721498690161, None, None, 95.5991136230127, None, None, 99.3516174430267, None, None, None, 98.988917241015, None, None, 99.4909244410317, None, None, None, None, None, None, None, None]"
CCC(CC)[C@H](C)C(C)C,"[None, 82.2601548099824, None, None, None, None, None, 85.4836685430122, None, None, None, None, None, None, 92.4935715820061, None, None, None, None, None, None, 98.0520463040262, None, None, 93.3312960969955, None, None, None, None, None, None]"
CCC(C)(C(C)C)C(C)C,"[84.7733283550221, 77.9579531060008, 79.7532563549982, 75.7146084310289, None, None, None, None, None, None, None, None, 93.6726609930254, None, 98.4931851310182, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(C)(CC)CC(C)C,"[None, 79.5097828630065, 81.4349804750326, None, None, 80.850142087011, 81.7863855150371, 83.5867088360218, None, None, None, None, None, None, 96.9984586930467, None, None, None, None, None, None, None, 93.9324497190472, None, 91.6476894500372, None, None, None, None, None, None]"
CCC(CC)(CC)C(C)C,"[84.2487308310268, 78.1261255180043, None, None, None, None, 75.8595630100196, 80.9379933470389, None, 98.0978544610175, None, None, 93.6212052550127, None, None, None, None, None, None, None, None, None, None, None, 90.7685493410096, None, None, None, None, None, None]"
CC[C@H](C)C(C)(CC)CC,"[86.4939580330297, None, None, None, 81.1789568030369, 79.2719569520006, None, None, None, 99.042255506023, None, None, 94.7136984240366, None, None, 97.853125951029, None, None, 98.3701933670433, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](C)[C@H](C)C(C)C,"[84.8875349930191, None, None, None, None, None, None, 84.8724747769858, None, None, None, None, 92.926552791983, None, None, None, None, 97.7784523800035, None, None, None, 97.7922575780043, None, None, 92.9403579899838, None, None, None, None, None, None]"
CC[C@H](CC(C)C)C(C)C,"[87.1346447219816, None, None, 83.5227029180051, 86.7895147719969, None, None, 84.7808584630031, None, 99.1106539870287, None, None, 95.2069204980398, None, None, 94.5674888270134, None, 94.3208777900296, None, None, None, None, None, None, 92.1340089250221, None, None, None, None, None, None]"
CCC(C)(C)[C@H](C)C(C)C,"[87.0706388040005, 78.8741162460063, 81.0189420080129, None, None, None, None, 83.2378138319753, None, 98.7962719780377, None, None, 95.7352830760256, None, None, None, None, None, None, None, None, 99.0924562260389, None, None, 91.5497980460347, None, None, None, None, None, None]"
CCC(CC)C(C)(C)CC,"[None, 80.4974820290097, None, None, 77.3147563809839, 80.3801378460206, None, 78.2955529480045, 87.597118854991, None, None, None, None, None, 92.1289888530348, None, None, None, None, None, None, None, None, None, None, None, 96.4380931560347, None, 99.0761409920088, None, None]"
CC[C@H](C)C(C)(C)C(C)C,"[86.6100471979863, None, None, None, 80.4472813089937, None, 75.8407377400315, 83.1480800450235, None, 98.9594243180181, None, None, 94.898813579033, None, None, 97.599612315027, None, None, None, None, None, None, None, None, 92.8374465140296, None, None, None, None, None, None]"
CC[C@H](C(C)C)C(C)(C)C,"[None, None, None, 80.6838522020028, None, None, 78.8552909759824, None, None, 97.9635675349999, None, None, 93.3601615110297, None, None, 88.9996014700171, None, None, None, None, None, None, 98.2239837700201, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](C)C(C)(C)C,"[86.4977230869845, None, 83.8483800890032, None, None, None, 82.9221768050231, None, None, None, None, None, 94.2549893450176, None, None, None, 95.1322469270143, None, None, 98.253476693017, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@](C)(CC)C(C)C,"[88.4862991079933, 85.0833178009886, None, None, None, 86.9018388829986, None, 84.6478265549823, None, 100.126591058032, None, None, 96.4531533720323, None, 96.1933646460105, None, 98.7454437490233, None, None, 95.3280297350194, None, 99.4620590270332, None, None, 93.1097854200198, None, None, None, None, None, None]"
CC1(C)CCC1(C)C,"[87.2024156940245, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.4106032890204, None, None, None, None, None, None, None, None, None]"
CC(C)CC(C)(C)C(C)C,"[83.8847756109826, None, 82.091982397979, 79.9302138929794, 81.136286191002, None, 76.9250732920047, 83.6626374249728, None, None, None, None, 92.4559210419941, None, None, None, 94.2976599570169, None, None, None, None, None, None, None, 92.4477634250147, None, None, None, None, None, None]"
CCC(C)(CC)C(C)(C)C,"[None, 77.4019801319777, 79.6616400410155, None, None, 73.0527152530079, 79.2104610700131, None, None, None, None, None, None, None, 98.7987820140313, None, None, None, None, None, None, None, 98.4655747350165, None, None, None, None, None, None, None, None]"
C1=Cc2cnccc21,"[None, None, None, None, None, None, None, None, None, 113.483747632016, 113.180033276034, 107.84118670403, 103.672644417032, 112.555661821005]"
NCCc1cc(=O)[nH]o1,"[87.6768124980395, None, None, None, None, None, None, None, None, 98.4348267940228, None, 89.9013319030233, None, 88.1731721170348, None, 120.831878022012, 88.8201338960065]"
C1=Cc2ncncc21,"[None, None, None, None, None, None, None, None, None, 113.948731801019, 113.80314971303, 106.736770864036, 107.506724407018]"
C1=Cc2ncccc21,"[None, None, None, None, None, None, None, None, None, 113.847075343026, 113.49629781202, 108.764252443018, 112.013494045019, 110.734630703037]"
C/C(=C\CC#N)CO,"[None, None, 92.710689695993, None, None, 94.7601340899907, 82.1421831179949, 88.1807022250158, None, None, 107.442718489002, 78.6168375560138, None, 80.7403280120029, None, 103.294883999023]"
N#C[C@@H]1CCC1=O,"[None, None, None, None, None, None, None, None, 100.494938841029, None, 91.5629757350371, None]"
COC(=O)[C@@H]1CCC1=O,"[96.3075712839718, 102.011000584983, None, None, None, None, None, None, None, 98.5546810130056, None, None, None, 100.848226407993, None, 91.8585324740043, None]"
COC(=O)C1=C(N)CCC1,"[None, None, None, 117.228093835015, None, 115.383844884034, None, None, None, None, 97.5807870450389, None, None, 95.1391495260326, None, None, None, None, None, None, None]"
O=C(OO)C1CCC1,"[None, 83.6205943220076, None, None, None, None, None, None, None, 91.382253142994, None, None, 99.3497349159958, None, None, None]"
O=C1CCCC#CCCC1,"[None, None, None, None, None, None, None, None, None, None, 95.4240386120267, None, 100.166751634002, None, 89.1859716430102, None, None, None, None, None, None, None]"
Nc1ccc(C=O)c(O)c1,"[109.191586072045, None, None, None, 110.588421106014, None, None, 121.089784221003, None, None, 97.310330666044, None, 113.254706847024, 111.279308515017, 93.6475606330175, 98.2792045620234, 114.847952198032]"
O=C1CCCN1O,"[None, None, None, None, None, 72.3185297229354, None, 93.5390015760062, None, None, None, None, None, 77.5074016439969]"
CCCC/C=C/C(C)C,"[88.7931510090033, 87.8512599999558, 74.2318046639916, 99.399935635976, None, 96.9551605719776, 74.034139329027, None, 100.137886220003, None, None, 97.0756423000301, None, 97.4992108750308, None, 84.0654982030257, None, 106.392268423014, 106.717318085014, 81.7135944710069, None, None, None, None, None, None]"
CCO[C@@H]1OCCC[C@@H]1O,"[88.3149891510334, 88.1267364510093, None, None, None, None, None, None, None, None, 101.310700541039, None, None, 94.4394769910512, None, None, 95.5162824350435, None, 101.022673910017, None, 98.6067642600168, None, None, 108.088425250048]"
C=CCC(O)(CC)CC=C,"[None, None, 70.6681810529645, 98.6852028849971, 83.3193900019833, 89.6095402180109, None, None, None, None, None, None, None, None, 105.016768695027, 97.0524244670174, None, 100.568984903021, None, None, None, None, None, None, None]"
CCC[C@H](N)CN,"[88.5823079850719, 87.8292971850469, None, None, None, 88.4310783160613, None, None, None, 96.4857838400926, None, 97.2500898020891, None, None, 100.269035601065, None, 91.704165260073, None, 98.6908504660898, None]"
O=Cc1cccc(N=O)c1,"[None, 98.5019702570316, None, None, None, None, 53.32696983798, None, None, None, 90.7359188730207, 112.379331792022, 112.032319315007, 113.540850951015, 114.203500455018]"
OC[C@H]1OC=CC[C@@H]1O,"[95.7446957110018, None, None, None, None, None, None, None, None, 103.851484482009, 92.6448012510166, None, None, 109.842940414006, 111.746175211016, 84.3215218750214, None, None, 104.099350537025]"
CC[C@@H]1OC(=O)C=C1C,"[91.1657625380055, None, None, None, None, None, None, 109.157700586024, None, 99.627721403043, None, None, 98.3061874490266, None, None, 117.50859035802, 88.3946827940462, None, None]"
C=C1CCc2nccnc21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 83.0257157900114, None, 86.0747820210179, None, 107.300901455003, 107.191087379995]"
CC1=CCc2nccnc21,"[109.306420219005, None, None, None, None, None, None, None, None, None, None, 88.750480397004, None, None, 114.019640318019, 81.0729077820193, None, 107.794751038005, 107.374947516994]"
C1C[C@@H]2C[C@H](O1)O2,"[None, None, None, None, None, None, None, None, 90.5363710110251, None, 97.4163796870259, None, None, 105.713303685016, None, None]"
c1cn2cncc2nn1,"[None, None, None, None, None, None, None, None, None, None, 112.734501886017, 112.090677652002, 116.633842812017, 116.653295591004]"
C=COC(=O)[C@H](C)N,"[None, None, 78.0169389519946, None, None, None, None, 113.21768381601, None, 111.583650379998, None, 101.285600180995, None, None, 101.551663997001, None]"
C=C(C#N)CCC(=C)C#N,"[None, None, None, None, 66.856691387028, None, None, None, None, 112.102600323043, None, 87.5600958240132, None, None, None, None, None]"
CC(=O)/C=C/C=C/C(=O)O,"[None, None, 96.4832738039919, None, 116.365896468945, None, 107.008482261028, None, 111.329509234998, 94.2549893450176, None, None, None, 110.207523143013, None, 113.468687416019, 113.801267185999]"
O=C1NCCC/C1=N\O,"[None, None, None, None, None, None, None, 64.701197971977, None, 108.737269556015, 90.0544440989934, None, 98.7799567440075, None, 84.1809598590196, None, 79.4219316030143]"
C=COCC[C@H](C)OC=C,"[None, None, 67.477297787995, 90.0494240270061, None, None, None, 101.966447445988, None, 115.726464798025, None, 108.538976712016, 95.875217583029, None, 99.8467220440251, None, None, 101.796392507025, None, None, 106.820229561004, 113.349460706034, None]"
CC(C)C[C@@H]1CCC(=O)C1,"[87.2915219719779, None, 86.1733009340189, None, None, None, None, None, None, None, None, None, None, 94.83104260699, None, None, None, 97.8650486220346, None, None, 97.3404510980393, None, 90.195633624065, None, 90.5250758490536, None]"
COCCC(=O)CCOC,"[85.3431065270104, 84.3673300320484, 79.7030556350536, 84.4156482250335, None, None, None, None, None, 95.6580994690421, None, None, 93.0746449160728, None, 90.051306554037, None, None, None, None, None, None, None, None]"
CC1=NO[C@](C)(O)C1,"[106.661469784012, None, None, None, None, None, None, None, 87.873222815043, None, None, 101.096092463045, None, None, 105.712676176018, 85.6857264410371, None]"
C[C@@H]1CCC[C@H](CO)C1,"[None, None, None, None, None, None, 95.2370409300351, None, None, 100.641775947051, None, None, None, 97.6962487010327, None, 97.3109581750424, None, 96.7179621700414, None, None, 93.7121940600326, None, None, 96.8585241860433, None]"
CC[C@@H]1CO[C@H](CC)N1,"[90.1705332640213, None, None, None, None, None, 90.9498994419798, None, None, 99.9584186459928, None, None, 97.6033773690175, None, None, 92.7621454340057, None, None, 98.4498870099848, None, 99.1533245989923, None, None, 92.845604131009]"
CN[C@H](C)[C@H](C)C(C)=O,"[81.8365862349817, None, None, None, None, None, 83.8584202330135, None, 90.5740215510014, None, None, 93.4831532750045, None, 99.6998849380035, None, None, None, 98.9675819349975, None, None, 94.7243660770097, None, None]"
CC1=C(C)[C@H](O)CC1=O,"[109.433804545968, None, 106.886745514979, None, None, None, None, None, None, 89.1853441340118, None, None, 86.4544249660225, None, None, None, 104.157081365022, 93.1392783430166, None]"
Cc1ccc(C)c(=O)o1,"[106.632604369978, None, None, None, 108.465558158988, None, None, None, None, 86.131257831018, None, None, 115.044362515035, 109.992915065019, 86.3301781840151, None, None]"
COCCOCCC=O,"[84.5047545030225, 85.42405518802, 83.0432860420027, 86.2479745050087, 83.8615577780056, 78.5942472319995, 83.7178582170117, None, 95.6951224999843, None, None, 94.7155809510319, None, 93.7134490780651, None, 93.1719088110413, None, 88.930575480013, None, 88.2553757960412]"
C=C[C@H](CC)CO,"[None, None, None, 90.9900600180211, None, 97.1911039559883, 109.603231976004, None, 106.488277299986, None, 97.5776495000111, None, 100.076390338016, None, None, 93.2911355209899, None, 103.645661529993]"
C=C[C@H](C)[C@H](O)CC(C)C,"[None, None, None, None, None, None, 85.9373575500082, 85.9122571899645, None, 108.804413019024, None, 104.090565411011, None, 99.5166523100024, None, None, None, 103.079020902997, 97.3097031570099, None, 93.5540617920038, None, None, None, None, None, None]"
CCCN(O)C(=N)N,"[89.103140454934, 80.4064932239897, 71.1915235589986, None, 79.4125189680024, None, 102.989287116045, 98.4298067220355, None, None, 96.6909792830382, None, 90.3769837250352, None, 66.7449947850247, 99.0372354340357, None, None]"
CCCOC(=O)/C=C(/C)N,"[90.279719830031, None, None, None, None, None, None, 102.287732054033, 113.333772981003, 100.109020806005, None, None, 98.0664790110254, None, 95.4943196200276, None, None, None, None, None, None, None]"
CCc1cocc1CC,"[78.3984644239944, 107.317844197925, None, None, None, None, None, None, None, 99.1307342750136, None, None, 86.6345200490315, None, 117.462154692031, None, None, None, None, None, None]"
CCC[C@H](C)/C=N/O,"[89.2951582090199, 88.316871677993, None, None, None, None, 62.3323514970009, 100.067605212002, None, None, 97.1540809250104, None, 97.4653253890094, None, None, 100.717704536002, None, None, 103.286098873009, 82.4364848390009]"
C=C1NC(=O)N=C1C(C)=O,"[None, None, None, None, None, None, 94.1213299279627, None, None, None, 111.204634944028, None, 100.177419287011, 93.6199502370158, None, None]"
CCc1noc(C)c1CO,"[82.084452289998, 107.975473630012, None, None, None, 112.071224873051, None, 107.246935681032, None, None, 99.1093989690318, None, None, 89.1589887560427, None, 89.5411417370409, None, None, None, None, 105.430924635016]"
OCc1ccc2c(c1)C=C2,"[77.5074016439969, 97.5581967209889, None, None, None, None, None, None, None, None, None, 101.515895983984, 75.9706321029889, None, 109.489652847006, 111.561687565018, 110.390128262015, 113.232744032008, 113.235881577]"
C=CC1=C(C=C)CCCC1,"[None, 110.776673805967, None, None, None, None, None, None, None, None, 108.564077071988, None, 103.344457210005, None, None, None, 80.0199476800026, None, 97.3981819260005, None, None, None, None, None]"
C1=C2CCCC=C2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.404062277, 86.5165483570083, None, 97.6504405440057, None, 79.8197723090086, None, None, None, None, None, None, None, None]"
C/C=C(/C)C(=O)OCCC,"[100.363789460039, None, 101.336428410009, 101.316975631023, None, 98.1687629780168, 92.1785620640167, 87.700657840015, 90.3136053160168, 83.8257897650246, None, None, None, 88.3771125420192, None, None, 96.7129420980185, None, 98.5490334320198, None, 100.170516688028, None, None]"
CCON1C[C@@H]1C(=O)OC,"[88.6569815559547, 68.5892437359698, 52.3587234509991, None, None, None, None, 101.360273751985, 94.463322332991, None, 101.397296782963, None, None, 94.8071972649789, None, 108.135488425, None, None, 98.2741844900004, None, None]"
OCCO[C@@H]1CCC=CO1,"[None, 86.5090182489917, 87.8951856299876, None, None, None, None, None, None, None, None, 92.269550869001, None, 96.6545837610231, None, None, 99.7375354780154, None, 83.0639938390217, None, 112.233122194999, 109.516635734009]"
CCOC(=O)/C(N)=N/N,"[90.0707593330236, 87.756506140981, 104.425027707952, None, 101.428672232955, 106.143147350001, None, None, 101.547898942903, None, None, 95.8783551280211, None, 82.412011988027, None, 81.5805625629861, None]"
COc1cc(C)nn1C,"[None, None, None, None, 107.986768792019, None, None, 82.5695167469861, None, 97.7910025600075, None, None, 118.924878171012, 91.0371231930093, None, None, None, None, None]"
CCNC(=O)NC(N)=O,"[None, 100.15733899899, 98.8201173200131, None, None, 102.670512543994, 101.860398425006, None, None, None, None, None, None, 103.651936620013, 112.404432151995, 113.698355710009, None]"
N[C@@H]1C[C@@H]2C=CC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 96.2548605280336, None, None, 97.0009687290047, None, None, 107.730117611025, 107.603360793024, 82.8242854010206, None, None, 96.0289572880332, None, 99.9176305610244, None]"
CC(C)CC1=CCCC1,"[88.4141355729614, None, 73.1725694719907, 104.435067851998, None, None, None, None, None, None, None, None, 95.3694453290218, None, None, None, 85.4654707820225, None, 112.715049106995, 83.7021704920156, None, 95.2822215779924, None, 84.8448643810199, None]"
COC1=CC(=O)CCN1,"[60.9022584859732, 105.359388609018, None, None, None, None, None, None, None, 100.777945400028, None, None, 114.461406654009, None, None, None, None, 87.860672635039]"
COCOC(=O)COC,"[83.94062391202, 88.6017607639871, None, 96.0440175039952, None, 87.8613001439661, 79.4721323229945, 85.9266898969994, 97.0147739270411, None, None, 96.2837259419964, None, 85.3305563470064, None, 97.5330963610166, None, None]"
CC(C)CO[C@H](C)C(=O)O,"[89.0811776400251, None, 85.530104209002, 87.4741270910162, None, None, None, None, 108.72095432202, None, None, None, 95.9687164240426, None, None, None, 94.8724582010282, None, None, 101.157588345033, None, None, None]"
CCO[C@H](C)C(=O)O,"[88.6017607639871, 86.9030939009598, None, None, None, None, 108.777430131985, 101.621317496003, None, None, 94.4739899859998, None, None, 101.235399461015, None, None, None]"
CCCCCCC/C=N/C,"[None, 87.2256335270015, 87.6604972640094, 87.6529671559927, 88.14681673903, 77.6573762950106, 89.356654091043, None, 75.2634294600266, 100.127846076029, None, None, 97.0699947190444, None, 97.0041062740324, None, 97.1754162310279, None, 97.2312645320296, None, 96.4550358990275, None, 86.6150672700449, None, 95.5263225790181, 87.6259842690252, None, None]"
C/C=C/C=C/NC(=O)OC,"[102.196743249013, None, 117.459644656001, None, 114.212913089994, 84.242455741007, None, 101.419259598014, None, 80.454183908012, None, None, 107.071233161012, None, 109.271279715022, 110.958023907008, 86.9922001790202, None, None, None]"
CC#C[C@@H]1OC[C@H](C)O1,"[126.493891729021, None, None, None, None, None, None, None, None, None, None, None, None, 94.7206010230192, None, None, 101.507110858006, None, None]"
CC#CC1OCCCO1,"[130.700084556031, None, None, None, None, None, None, None, None, 90.8551455830407, None, None, 88.1882323330324, None, None, 101.842828173015, None, None, None]"
CC#C[C@@H]1OCC[C@H](C)O1,"[127.207369462003, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8981860699989, None, 100.477368589002, None, None, None, None, None]"
CO/C(C)=C/C(C)C,"[60.9850896739781, 98.8075671400092, 100.946117812032, None, 102.602114062988, 73.3313292489822, None, 98.9205187600093, None, None, None, None, None, 111.968940906024, 84.5913507450179, None, None, None, None, None, None]"
C=C(CC(C)C)OC,"[None, 102.039238489983, 77.5701525440168, 88.5616001879815, None, 100.866424168983, 65.8106338839938, 117.438936859018, None, 89.2549976330143, None, 95.4296861930124, None, None, None, None, None, None, 97.2971529770416, None, None]"
C=C(CCC)OC,"[None, 101.360901260983, 78.5609892549764, 89.8592888000224, 100.658718690008, 65.8338517169709, 118.914838027001, None, 88.5452849540227, None, 97.3994369439974, None, 100.122826004006, None, None, 97.325390882006, None, None]"
CC(C)(CCO)CCO,"[82.8738586120024, None, 85.5288491910051, 88.0533178980163, 97.026696598011, None, None, None, 99.917003052026, None, None, None, None, None, 96.7857331420487, None, 90.3424707300153, None, 102.42641154304, None, None, None, None, None]"
CC(=O)N1C(=O)CC1(C)C,"[92.0794156419816, None, 105.219454101979, None, None, None, None, 90.5470386639982, None, None, 96.3433392970242, None, None, 98.7096757360066, None, None, None, None, None, None, None]"
O=C[C@H]1C[C@H]1C=O,"[None, None, None, None, None, None, None, 88.2861237370349, None, 108.27918798603, None, None, 88.2873787550318]"
CC1=NC(C)(C)CC(=O)O1,"[103.761750695021, None, None, 76.2668163510258, None, None, None, None, None, None, 94.0259485599895, None, None, None, None, None, None, None, None, 93.083430042015, None]"
C#C[C@]1(O)CCC[C@@H]1NC,"[None, None, None, None, None, None, None, None, 84.6917521849784, None, 131.079727501035, 107.246935681032, 97.3793566560124, None, 95.2044104620105, None, 96.1017483320278, None, None, 95.1040090220143, 91.6376493060269, None, None]"
C1CC[C@@H]2C[C@@H]3[C@H](C1)C[C@H]23,"[None, None, None, None, None, None, None, None, None, None, None, None, 94.9257964660005, None, None, None, 96.7436900390122, None, None, 95.9116131050084, None, None, None, None, None, None, None, None]"
C1CCC2[C@@H]3CC(C1)C[C@H]23,"[None, None, None, None, None, None, None, None, None, None, None, None, 91.8610425099979, None, 92.6366436340016, None, 88.9010825570161, None, None, None, 88.7191049470119, None, None, 93.4731131309942, None, 88.7260075459944, None, None]"
C#CCOC(C)C,"[None, 117.243154051013, 71.8196600679822, 85.8018156059937, 85.8789992130128, None, None, 80.459203980035, None, 93.4455027350282, None, None, None, None, None, None]"
C#CCOCCC,"[None, 117.913333662997, 72.4082635099942, 86.1475730650125, 86.1199626689752, 89.1389084680221, 131.746769568028, 81.3383440890269, None, 94.125722491023, None, 96.8629167490322, None, 100.009874384006, None, None]"
CC1=NC(=O)[C@H](N)C=N1,"[102.213058483008, None, None, None, None, None, None, None, None, 91.1952554610381, None, None, None, 100.108393297042, None, 101.712933810022]"
COc1nc(C)ncc1N,"[65.5696704279602, 105.628589969981, None, None, 102.383113421971, None, None, None, 109.088047086985, None, 97.8079453029647, None, None, 90.464207476029, None, None, 106.191465543022, 90.0092634510361, None]"
C=CCOCC(C)=O,"[None, 95.9172606860298, 70.3324637379916, 78.3689715009975, 79.1903807820282, 83.9870595779028, None, 109.690455727034, None, 107.26199589703, 80.0745409630431, None, 82.1032775600218, None, 93.9104869040314, None, None]"
C1=CCC2(C=C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 70.8896917300472, None, None, None, None, None, None, None]"
C1=CC2(CC2)C2(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 108.361391665036, 108.57976479702, None, None, None, None, 97.158473488035, None, 83.6086716510377, None, None, None, None, None]"
C=C/C=N/C=C/C,"[None, 105.597214519988, None, 93.6877212089874, None, 104.717446901998, 110.139752171041, None, 109.826625180011, 98.4285517040387, 104.42628272602, 108.281070513025, 78.8308181250086, None, None]"
CC#CCNCC#CC,"[None, None, None, 71.5862267200008, None, None, None, None, 90.2721897220144, None, None, 80.5658805100153, None, 96.9080973970251, None, None, None, None, None]"
CCCOC[C@H](O)COC,"[90.2182239480079, 85.8118557499683, 88.1957624409777, 87.6981478039856, None, None, None, 86.6884858230022, 86.704173548034, 99.899432799999, None, None, 98.0896968440024, None, 93.9926905830022, None, 95.4817694400236, None, None, 106.154442512008, 95.5677381730206, None, 95.5068698000316, None, None]"
C[C@H](C#N)CCC=O,"[None, None, None, None, 85.2063095649991, 85.3324388740373, None, 101.929424415046, None, None, None, 99.3980531090165, None, 90.2050462590412, None, 89.8448560930232]"
C#CCNCCCCCC,"[None, 115.098955798005, 70.5665245950071, 83.2459714489903, 80.9367383290421, 87.8368272930279, 87.7671737940254, 87.6040214540093, 89.2876281010033, 131.614992678039, 78.3639514290459, None, None, 90.5545687720505, None, 97.4766205510522, None, 97.2274994780391, None, 97.3737090750267, None, 97.0837999170452, None, 100.196872066033, None, None]"
C=C/C=N/CCC,"[None, None, None, 77.7753479869981, 71.435624559953, 90.5721390240061, 110.087668923994, None, 109.864903228986, 97.2193418609884, 78.613700010986, None, 98.3921561819879, None, 100.161104053016, None, None]"
CC(C)[C@H](C)[C@H](C)CCO,"[84.2688111190118, None, None, None, None, None, None, 84.2273955250094, 94.1163098560111, None, None, None, 93.7059189700128, None, None, None, None, 98.560328594027, None, None, None, 98.7906243970163, None, None, 95.3261472080241, None, 92.5098868160006, None, 103.079020902997]"
CC(C)[C@H](C)[C@H](C)C#N,"[86.0910972549767, None, None, None, None, None, None, None, None, None, None, 93.7410594739954, None, None, None, None, 98.7397961680019, None, None, None, 100.744059914007, None, None]"
CC(C#N)=C1CCCC1,"[97.8713237120187, None, None, None, None, None, None, None, None, 87.5349954640409, None, None, 81.4205477680334, None, 97.1045077140286, None, None, None, None, None]"
CC(C#N)=C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 88.002489669002, None, None, 80.7120901070029, None, 97.8920315090021, None, 97.6698933229923, None, None, None, None, None]"
CC(C)C[C@H](C)[C@H](C)C#N,"[86.7499817050253, None, 86.1337678670117, None, None, None, None, None, None, None, None, None, 94.1025046580459, None, None, None, 97.1998890820375, None, None, 100.707664392027, None, None, None, None, None, None]"
CC[C@H](C#N)[C@H](C)C(C)C,"[90.2288916010167, None, None, None, None, None, None, 85.6179554689585, None, 99.7482031310242, None, None, 97.4402250290014, None, None, None, 98.5364832520159, None, None, 93.4599354419918, None, None, None, None, None, None]"
C[C@H](O)CC[C@H](C)CC#N,"[None, None, None, 89.2142095480103, None, None, None, None, None, 100.810575868017, None, None, None, 103.98828144402, 94.5913341690245, None, 94.9891748750188, None, None, 100.30480361401, None, None, 92.0505502280188, None]"
C[C@H](C#N)C1CCCC1,"[None, None, None, None, None, None, None, None, None, 101.708541247033, None, None, None, 94.0623440820047, None, None, None, None, None, None, None, None]"
C[C@H](C#N)C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 100.839441282016, None, None, None, 96.8277762450139, None, None, None, None, 97.8029252310131, None, None, None, None, None]"
CC1NN1,"[98.229631350988, None, None, None, 98.9769945699916, None, None, 102.056808741992, None, None]"
NC/C=C/Cn1cccc1,"[73.1913947420145, 93.504488581022, None, 93.3821243260099, 68.2560364569907, None, None, None, None, None, 99.5580679040048, None, 76.2555211890187, None, 107.285841239005, 108.624317936015, 79.6767002570131, None, 117.777791719018, 117.427641697011, None, None]"
CC(C)=C[C@@H]1C[C@H]1C(=O)O,"[98.6814378310422, None, None, None, None, None, None, None, 111.763745463007, None, 86.5102732670241, None, None, None, None, None, 107.404440440027, None, 108.65443836801, None, None, 113.010605846034]"
CCOC(OC)OC,"[88.0106472859814, 90.948644423983, 92.9472605890021, 92.8217587889622, None, None, None, 101.231006898026, None, None, 94.1740406840437, None, 95.2935167399282, None, None, None, None, None, None]"
CC=C1OCCCO1,"[103.938080723968, None, None, None, None, None, None, None, 85.0055066850067, None, None, 109.500320500015, 93.0357393579927, None, 97.2789552160162, None, None, None]"
CCOC(=O)CCC(N)=O,"[90.6443025590023, 94.9985875099951, 103.170009707981, None, 95.3424624419829, None, 88.9663434930297, 103.270411148013, None, 101.607512298003, None, None, 96.4004426160227, None, 91.8428447490439, None, 94.3767260909956, None, 112.108247904029, None]"
COC(=O)CCC(N)=O,"[93.5277064140347, 102.848097591009, None, 95.538245249988, None, 88.6042707999808, None, None, 98.3432104800044, None, None, 91.5843110410189, None, 94.0441463210149, None, None, None]"
CC(=O)/C=C(\N)CO,"[None, None, 108.917364639024, None, 111.827123872025, 102.408213782014, 86.4243045339558, 94.8511228950464, None, None, 114.049133241016, 96.2272501320319, None, 82.9579448180398, None, 102.433314142022]"
C#CCNCc1ccco1,"[None, 115.368784668001, 71.9439068499895, 68.4562118279847, 102.342325337002, None, None, None, None, None, 132.135825148008, 79.2280313220401, None, 95.0720060630237, 77.829941270003, None, 118.844557019036, 118.134844340009, 117.940316550036]"
C=CCNCc1ccco1,"[None, 92.5067492710085, 70.6989289939938, 69.6083183520008, 102.371818259999, None, None, None, None, None, 109.646530097038, None, 107.256348316044, 77.4760261940405, None, 94.4890502020331, 77.3994700960197, None, 118.833889366027, 118.11225401603, 118.261601158045]"
C[C@]12C=C[C@H](OO1)O2,"[None, None, None, None, None, None, None, None, None, 102.713183156029, None, None, 114.984749160008, 115.10711341502, None]"
CN(N)c1cnncc1N,"[63.1349355080078, 54.0053070670509, 82.964219908024, None, None, None, None, None, None, None, 94.7551140180391, None, None, 78.0376467490493, None, 105.34244586599, 107.203010051036, 88.7573829960222, None]"
COCN(N=O)C(C)(C)C,"[86.6464427200371, 82.2733324990205, 66.4111599970471, 45.5433482020134, None, 67.683120740046, 77.8713568640054, None, None, 97.924034468064, None, None, 98.3770959660616, None, 100.562082304074, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCCCN1N=O,"[86.2071864200046, None, None, None, None, None, None, 45.96628926798, None, None, 96.3257690449972, None, None, None, 98.7203433890154, None, 97.239422149009, None, 98.9330689400133, None, 91.247966217012, None]"
NN1CCCCCCC1,"[60.583483914029, None, None, None, None, None, None, None, None, 73.106053518016, None, 91.9557963690441, None, 92.3134764990327, None, 93.9217820660385, None, 93.7925152120439, None, None, None, None, None, None, None]"
C[C@@H]1C=CC[C@@H]1C,"[None, None, None, None, None, None, None, 99.8624097690212, None, None, None, 111.97458848701, 111.868539466028, 84.7934086430071, None, None, 99.7274953340051, None, None]"
CC[C@@H]1OC1(CC)CC,"[86.5642390409949, None, None, None, 91.8867703789686, None, None, None, None, 100.129728603024, None, None, 95.0701235359928, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CC[C@@H]1CO1,"[87.3159948229874, None, 85.9078646270113, 86.0835671470314, None, None, None, None, None, None, None, 94.7839794320375, None, None, None, 97.5707469010286, None, 94.3083276100257, None, None, 102.389388512026, None]"
CC[C@H](C)C[C@@H]1CO1,"[88.3093415699763, None, None, None, None, None, None, None, 98.6280995659986, None, None, 96.0584502109944, None, None, 99.2286256790162, None, None, 94.4037089779989, None, None, 102.586426337992, None]"
COC1(OC)CCCO1,"[None, 92.1628743390206, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8901489820425, None, 97.069367210046, None, 93.6764260470516, None]"
CN1CCC[C@@H]1CCNN,"[77.5638774540327, None, None, None, None, None, 80.4491638360247, 66.6031777510261, 66.39986483504, None, None, None, None, 89.6609959560237, None, 95.6511968700239, None, 96.3477318600131, None, None, 96.0465275400245, None, 90.6286148340419, None, 77.447160780042, 79.8618154120451, None]"
N#CCC(O)(C#N)CC#N,"[None, None, 68.0878640449872, 88.0501803529886, None, None, None, None, None, None, None, 109.868040774014, None, None]"
N#C[C@H](CO)C1CCCC1,"[None, None, None, 96.5428871589841, None, None, None, None, None, None, None, None, None, 103.728492718034, 94.4752450040323, None, None, None, None, None, None, None, None]"
C=CC=C=C(C)C,"[None, None, None, None, None, None, 110.345575123021, None, 107.828009015028, None, 90.3041926810049, None, None, None, None, None]"
CO/C(C#N)=C\N(C)C,"[None, 88.1286189780046, None, None, None, None, None, None, 96.8660542940243, None, None, 103.33818212002, 90.0563266260243, None, None, None, None, None]"
CN(C)c1cncnc1N,"[67.3273231370169, None, 97.4734830060244, None, None, None, None, None, 107.189204853035, None, 91.8397072040161, None, None, None, None, None, 104.541116873051, 106.932553672006, 94.5078754720212, None]"
CC1=COCCC1=O,"[107.613400937034, None, None, None, None, None, None, None, 89.8285408590287, None, None, 108.378334408029, None, None, 93.0859400780086, None]"
CCCCC1=CC(=O)CC1,"[89.0203092670005, 88.4687288559663, 75.2866472928966, 104.37921955096, None, None, None, None, None, None, 100.296018487997, None, None, 96.7035294630065, None, 97.9554099180205, None, 84.0272201540154, None, 115.936680312994, 91.9921918910235, None, 84.9565609830232, None]"
CC1=CC(=C(C)C)C(=O)O1,"[None, None, None, None, 99.0077425110031, None, None, None, None, None, 82.2727049900577, None, None, 116.793857607041, 77.5055191170373, None, None, None, None, None]"
CCNC(=O)[C@H](C)C#N,"[84.2198654169927, 102.231883752996, 103.312454251014, None, None, None, None, None, 101.288110217024, None, None, 91.669024756019, None, 111.05842534704, None, 102.090694228031, None, None]"
CNC(=O)[C@H](C)C#N,"[102.068103903981, 103.387755331002, None, None, None, None, None, 93.225874585012, None, None, 110.914725786011, None, 102.135247367026, None, None]"
CC1=CCC[C@@H]2C[C@H]12,"[98.5942140799771, None, None, None, None, None, None, None, None, 87.8192570410009, None, None, 108.609257720017, 79.6089292850059, None, 92.1578542669976, None, None, 107.792868511009, None, None]"
CC[C@]1(C)CC=C(O)C1=O,"[90.5062505790298, None, None, None, None, None, 119.571839949983, None, None, None, 100.247072786013, None, None, 97.4621878440173, None, 101.719836409004, None, None, 79.6842303650298, None, 114.504077266008, 92.0769056060236]"
CC1(C)CC=C(O)C1=O,"[76.7280354659671, None, None, None, None, 119.564309842002, None, None, None, None, None, None, None, None, None, 79.898838443023, None, 113.428526840013, None]"
CC[C@@H]1CC(C)=C(O)C1=O,"[89.417522464032, None, None, None, 108.263500261034, None, 119.933285133998, None, None, None, 99.1884651030106, None, None, 96.3627920760107, None, None, None, None, 82.6931360200307, None, None, 89.6748011540245]"
C=CCC[C@H](O)C(=C)C,"[None, 100.200637119988, 76.2837590940187, None, None, None, None, 101.311328049966, 109.563071399999, None, 105.814960143009, 84.9032227180152, None, 98.4869100409983, None, None, 105.462300085008, 110.21630826899, None, 88.3030664799922, None, None]"
C=C=CC=O,"[None, None, None, None, 88.7310276179996, None, None, 91.9275584640083]"
CC(C)=CC(=O)C(C)(C)O,"[97.6799334669669, None, None, 98.0564388670151, None, 77.8889271159967, 68.2296810789859, None, 89.4545454949742, 85.1460687010085, None, None, None, None, None, 105.690713361002, None, None, None, None, None, None, 105.496185570994]"
C=C[C@@H]1CCCC(C)=C1C,"[None, None, None, None, None, None, 98.1555852890501, None, 98.6199419490192, None, 109.305792710042, None, 104.994805880047, None, 97.1986340640406, None, 96.2473304200169, None, 82.718863889037, None, 86.5654940590274, None, None, 86.8503831450215, None, None]"
CCC(C)(CC)OC,"[None, 82.3963242630666, None, None, None, 85.1046531070774, 83.1267447390773, None, None, None, None, None, 99.7494581490923, None, None, None, None, None, None, None, 94.0334786681132, None, None]"
CC(=O)c1cnccc1N,"[None, None, 103.902940219879, None, None, None, None, None, 112.876946429014, None, 95.943616063999, None, None, 103.317474323001, 106.195858106011, 113.110379776996, 105.78232967502, None]"
CC(C)(C)CNC(N)=O,"[87.8361997840295, None, None, 80.9015978249881, None, 95.3725828740139, 99.1916026480383, None, 99.9709688260324, None, None, None, None, None, None, None, None, None, None, 102.747068642015, 107.060565508039, None]"
O=CC1C2CCC1CC2,"[None, 87.9221685170264, None, None, None, None, None, None, None, None, 87.0198105750218, 90.1830834440253, None, None, None, None, None, None, None, None, None, None]"
COC=C1C2CCC1CC2,"[59.5399364469885, 96.6288558919811, None, None, None, None, None, None, None, None, None, None, None, None, 106.042118401007, 104.541116873015, None, None, None, None, None, None, None, None, None]"
CC(C)c1ncc(CO)[nH]1,"[76.2912892020354, None, None, None, None, None, None, None, None, None, None, None, None, 83.8973257910223, None, None, None, None, None, None, None, None]"
C#CCCCC(=O)O,"[None, 125.605338984945, 79.4181665490238, 87.4132587179915, 95.9862866760339, None, 112.122680610993, 131.538436580018, 89.6352680870173, None, 99.254981057021, None, 93.27921285002, None, 113.509475501023]"
CN1CCC[C@H](CCN)C1,"[81.4142726779779, None, None, None, None, None, 80.6148262119988, 85.7283970530007, None, None, 91.6181965270047, None, None, 90.842595403001, None, 98.4266691770078, None, 97.7313892050153, None, None, 97.2325195500264, None, 89.7300219460278, None, 98.2177086800003, None, 92.1572267579992, None]"
COC(=O)[C@@H]1C=CCO1,"[None, 99.1257142029907, None, None, None, None, None, None, None, 98.337562898983, None, None, None, 115.623553322, 114.692329965997, 79.6873679099862, None]"
CN(C)c1nccnn1,"[86.3910465569685, None, 105.668750546022, None, None, None, None, None, None, 90.4441271880083, None, None, None, None, None, 103.564712869019, 110.082021343044]"
C=C(C)CC(CO)CO,"[None, 98.7812117620044, 96.2398003120003, 77.0223371870088, 85.9492802209424, None, None, None, 110.445349054018, None, 88.6776893530094, None, None, 86.1199626690108, None, 96.7637703269971, None, None, None, None, None, None]"
CCCC(C)(C)N,"[87.9792718359893, 87.8537700360208, 79.6346571540122, 81.5510696400248, None, 86.0860771830251, 99.9364558310482, None, None, 96.0433899950324, None, 97.6008673330239, None, None, None, None, None, None, None, 99.4890419140364, None]"
O=C1OC[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, None, 95.2558662000232, None, None, 97.0223040350221, None, 96.5661049920325, None, 94.2788346870288, None]"
COCCCC(C)(C)C,"[85.6386632660132, 85.6612535899919, 84.4696139990042, 88.3300493669954, 83.7147206720196, 86.1023924169839, None, None, 95.1912327730081, None, None, 93.6099100930412, None, 97.3379410620456, None, 97.2626399820217, None, 99.7645183650186, None, None, None, None, None, None, None, None]"
CC1=C(C#N)C(C)(C)N=N1,"[114.211030562999, None, None, None, None, None, None, None, None, None, 86.5416487170163, None, None, None, None, None, None, None, None]"
CCC(C)(C(C)=O)C(C)=O,"[88.6689042269959, 74.8831590059879, 76.9332309090198, 69.752017912959, None, None, None, None, None, None, None, None, 96.2153274609907, None, 99.0642183210032, None, None, None, None, None, None, None, None]"
C[C@]1(OOO)CCCO1,"[None, None, 27.5752554960065, None, None, None, None, None, None, 102.219333573027, None, None, None, 98.1154247130445, None, 96.9219025950259, None, 94.2982874660153, None]"
CC(=O)C1=CC=CCC1,"[84.71936258098, None, 98.0702440650159, None, None, None, None, None, None, 95.6022511680048, None, None, 108.614277792004, 110.430916347019, 109.085537051027, 72.4760344820015, None, 77.4321005640087, None]"
CC(C)n1ccnc1C=O,"[82.8562883600468, None, 89.0610973519688, None, None, None, None, 105.518775895044, None, None, None, None, None, 94.1878458820445, None, None, None, 117.202365966044, 115.477343725048, 92.6786867370381]"
CC(=O)N[C@H](C)C(C)(C)O,"[90.0368738469664, None, 98.0740091190064, None, None, None, 87.1164469609918, None, 99.7268678250067, 97.7577445830201, None, None, 108.112270592023, None, 100.062585140015, None, None, None, None, None, None, None, None, 105.132857860019]"
C[C@H](O)c1ncccn1,"[None, None, None, None, None, None, None, None, None, 101.723601463031, None, None, None, 107.608380865011, 105.427787090024, 114.277546517045, None]"
CC(=O)c1ncccn1,"[None, None, 90.1837109529881, None, None, None, None, None, None, 93.958177588018, None, None, 105.832530395001, 113.898531081003, None]"
C#C[C@H]1CC[C@H]1C#C,"[None, None, None, None, None, None, None, None, 131.559144377002, None, 100.302293578016, None, 100.29476347, None, None, 131.582989719013]"
NC(=O)CC[C@H](O)C(=O)O,"[104.483386045018, None, 92.6880993719787, None, None, None, None, None, 115.411455279965, 118.362630107004, None, 92.4446258800226, None, 97.579532027042, None, None, 111.075995598996, None]"
C=C[C@H](C)c1ccccn1,"[None, None, None, None, None, None, None, None, None, None, 109.338423178031, None, 107.406950476021, None, 100.897799619011, None, None, 111.874814556012, 110.284079241033, 112.549386731021, 105.700125996014]"
CN1CC=C(CO)[C@@H]1CO,"[78.1562459499995, None, None, None, 103.565340377982, 81.9369876749779, None, None, 98.3118350299766, None, 91.4663393489957, None, None, 77.3335816510077, None, 114.127571865996, 81.9156523689961, None, 105.083912158, None, 91.86418005499, None, None]"
CC(C)=CC1CCCC1,"[98.1373875280247, None, None, 95.2627687990058, None, None, None, None, None, None, None, None, None, None, None, 106.447489215018, 81.4067425700325, None, None, None, None, None, None, None, None]"
CC[C@H](C)CC1=CCCC1,"[88.9619509299695, None, None, None, 103.851484482009, None, None, None, None, None, 99.2455684220091, None, None, 96.8560141500139, None, None, None, None, None, 84.3321895280301, None, 112.684301166001, 83.6664024790346, None, 95.2558662000232, None, 84.8718472680231, None]"
CCCC=C1CCCC1,"[89.5028636880306, 71.5611263599928, 99.3610300780386, None, None, None, None, None, None, 99.3453423529355, None, None, 96.9984586930467, None, 81.8980821170405, None, 106.676530000046, 83.3539029970389, None, 96.4067177060425, None, None, None, None, None]"
CC[C@H](C)CC1CCCC1,"[88.3237742769756, None, None, None, 83.3043297859857, None, None, None, None, None, 99.249960984998, None, None, 96.111160967004, None, None, 99.0485305960072, None, None, 96.3703221839917, None, 91.9890543459958, None, None, None, None, None, None, None, None]"
CCCCC=C1CCCC1,"[88.453668639933, 87.7809789919905, 71.8127574689996, 99.2474509490043, None, None, None, None, None, None, 99.6120336780469, None, None, 96.4456232640156, None, 97.1929864830192, None, 81.7757178620284, None, 106.739908409028, 83.3972011180365, None, 96.4198953950449, None, None, None, None, None]"
CC(C)CC=C1CCCC1,"[88.2892612819914, None, 70.6989289939938, 100.168006651999, None, None, None, None, None, None, None, None, None, 95.5959760780206, None, None, None, 82.7878898790054, None, 106.537223002005, 83.3156249480285, None, 96.4343281020085, None, None, None, None, None]"
CC(C)C=C1CCCC1,"[71.8654682250092, None, 97.2990355040012, None, None, None, None, None, None, None, None, None, 82.3680863580309, None, None, None, 106.892393096036, 83.4825423420351, None, 96.4807637680339, None, None, None, None, None]"
C=C1CC[C@H](C)C1,"[None, None, None, None, None, None, None, 109.84105788701, None, 83.9625867270359, None, 96.7148246250137, None, None, 100.23013004302, None, None, 84.1244840490195, None]"
N/C(CCO)=N/O,"[None, 100.058820085989, 78.4731379949842, 96.8817420189846, None, 63.3627212750034, 86.2222466360023, None, 88.7234975100008, None, 91.3809981249971, None, 103.468703992012, 83.1612577339902]"
C=CCN(C)C(C)=O,"[None, 91.4801445469608, 76.788276330029, 91.210315677, 92.833053951005, 86.154475663995, None, 109.302027656016, None, 106.369050590037, 77.663023876032, None, 91.3439750940193, None, None, 97.8518709330322, None, None]"
C[C@]12CCC=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9639456979911, None, 84.3867828109993, None, 111.918740186008, 83.453676928001, None, 95.1265993459929, None, 96.3659296210028, None]"
OCCC(CCO)CCO,"[93.953157515995, 85.4497830569907, 83.4423817660295, None, None, None, None, None, None, 101.906206581998, 91.3000494640232, None, 96.2398003120003, None, 86.4475223670042, None, None, None, None, None, None, None, None, None, None]"
C1=NCNc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 67.1271477659873, None, 85.2320374340054, 112.23688724899, 110.672507312016, 112.360506521999, 111.370924829]"
C/C=C(\C=C\C(=O)O)CC,"[101.742426732983, None, 113.510730519019, None, 107.221835320989, None, 112.843688451991, None, 78.7749698239712, 80.5960009420106, None, None, 105.90971400202, None, 111.79700344003, 112.66673091401, 88.395310303009, None, 99.4030731810038, None, None]"
CCO[C@@H]1C[C@@H]1C(=O)O,"[86.9890626339924, 75.0481938729636, None, None, None, None, None, 108.259107697974, None, 101.508365876003, None, None, 92.8016785010129, None, None, 107.790985984014, None, None, 109.72810626701]"
CO[C@@H]1C[C@@H]1C(=O)O,"[74.8015828360155, None, None, None, None, None, 109.573111544009, None, 95.9122406140068, None, None, None, 109.180290910002, None, None, 111.222832705017]"
CCCCN1CC=CCC1,"[89.7149617299945, 87.2319086169857, 80.1862375650108, 80.5790581990177, None, None, None, None, None, None, 99.9835190060364, None, None, 97.546274050019, None, 97.1390207090128, None, 91.7367957280263, None, 76.4607166320356, None, 109.418744330007, 108.513876352044, 85.0839453100226, None, 91.6050188380379, None]"
COC(=O)CNC(C)(C)C,"[None, 101.893028893031, None, 85.1981519480197, 78.4800405940024, 82.5111584100264, 80.5652530010169, None, None, 98.3796060020196, None, None, 77.2024322700535, None, 97.5029759290213, 99.3120843760195, None, None, None, None, None, None, None, None]"
CCOc1cnc(C)[nH]1,"[90.0011058340211, 51.0942928160168, 107.479741520051, None, None, None, 109.287594949052, None, None, 101.559821614052, None, None, None, None, 116.169486152048, 88.1248539240497, None, None, 79.8524027770332]"
O=C1NCCCN1CCO,"[None, None, None, None, None, None, 97.2237344240129, 83.4574419820271, 98.7674065640392, None, 107.058682981044, 90.0124009960282, None, 98.9412265570284, None, 89.7300219460278, None, 93.6136751470317, None, 90.9436243520313, None, 104.65469600205]"
C=C1N=COC1=O,"[None, None, None, None, None, None, None, 113.119792412008, None, 112.823608164006]"
OC[C@@H]1CC12CC2,"[92.8945498329925, None, None, None, None, None, None, None, 104.695484087018, 93.2591325619994, None, None, 105.680045707993, None, None, None, None, None]"
CC(=O)O[C@@H]1NC(=O)[C@@H]1C,"[95.6003686410452, None, 98.9782495880063, None, None, None, None, None, None, None, 97.2375396220494, None, None, None, 110.034958168056, None, None, None, None]"
CCC/C=C/COC=O,"[89.7350420180508, 74.3535414100053, 100.681936523021, None, 99.4457437930031, 80.8702223750317, 101.264264875049, None, 100.053172505039, None, None, 97.3981819260362, None, 84.0460454240392, None, 106.407956148046, 108.566587108018, 82.9510422190216, None, 97.8870114370148]"
C=CC[C@](C)(CC)C(=O)O,"[None, 99.3986806180149, None, None, None, 90.5043680519989, None, None, 109.928281638004, 109.610134574987, None, 104.788982927996, 85.599130199006, None, 100.675661433001, None, None, 98.4712223160023, None, None, None, None, 112.371801684006]"
CCC(O)(CC)CN,"[None, 81.9570679629986, 99.6245838580152, None, None, 80.0826985800225, 89.7187267840206, None, None, None, None, None, 105.90971400202, None, None, None, None, None, 92.277708486016, None, 98.6713976870319, None]"
CC[C@]1(C)C(=O)ON=C1C,"[91.623216598992, None, None, None, None, None, None, None, 107.910840203033, None, 101.138135566046, None, None, 97.893914036033, None, 101.396041765037, None, None, 89.4150124280384, None, None]"
Nn1ccc2ccccc21,"[63.6344326719951, None, None, None, None, None, None, None, None, None, None, 82.5688892380233, None, 118.450481366997, 118.068955894997, 111.438695801007, 111.402927787991, 111.242912993002, 111.886109718019]"
COCC1=NC(C)(C)CO1,"[85.2395675420221, 75.7516314620424, None, None, None, 76.3433724490822, None, None, None, None, 96.7600052730423, None, None, 84.5449150790638, None, None, None, None, None, None, None, 95.021177834045, None]"
Cc1ccc(C)c(=O)[nH]1,"[106.045255945963, None, None, None, 108.170628929019, None, None, None, None, 87.1710402439967, None, None, 114.760728447002, 109.601976958008, 86.5083907399932, None, None, None]"
CCc1ccc(=O)[nH]c1,"[77.6636513849948, 104.574374849967, None, None, None, None, None, None, None, 99.970341317034, None, None, 86.8020649520008, None, 108.980743048007, 114.133846956016, 94.7237385680113, 111.538469732005]"
CCOC(=O)CC1CC1,"[90.0494240270061, 94.2913848669971, 101.026438963972, None, None, 93.2440723460017, None, None, None, 101.404199382052, None, None, 96.0452725220277, None, 89.463330621059, None, 105.60913719103, None, None, None, None]"
C(=CC1CC1)=CC1CC1,"[None, 86.0929797819719, None, None, None, None, None, None, None, None, None, 96.3866374180219, None, None, None, None, None, None, None, None, None, None]"
CC1=CC(C)(C)NC(=O)O1,"[106.717318085014, None, None, None, None, None, None, None, None, None, 90.1429228680197, None, None, None, None, None, None, None, None, None, 108.023791823033]"
NC(=O)N[C@@H]1CONC1=O,"[101.439339885999, None, 97.0185389809603, None, None, None, None, None, None, None, 109.387996388977, None, 105.201256340989, None, 96.0314673239555, None, 83.6350270290068]"
CCCN(O)C(N)=O,"[90.099624747022, 84.1520944450211, 76.5560980000088, 67.6504902720214, 76.4437738890071, 101.50397331305, None, 99.3604025690402, None, None, 97.5324688520182, None, 93.9625701510425, None, 69.6409488200254, None, None]"
C[C@H](O)CNNC(N)=O,"[None, None, None, None, None, 76.7430956819648, 102.44837435802, None, None, None, None, None, 104.273798039012, 92.3699523089972, None, 78.8515259219919, 86.1350228850085, 108.656948404004, None]"
CN(C)C(=O)NC(C)(C)C,"[83.9023458630453, None, None, None, 91.7462083630025, None, 84.2807337900174, None, None, 90.4962104350195, None, None, None, None, None, 101.087307337032, 101.411729490033, None, None, None, None, None, None, None, None]"
COCc1cccc(N)c1,"[83.8715979220159, 74.5129286960309, 97.8757162750433, None, None, None, None, 105.846335593037, None, None, 96.1770494120517, None, None, 83.1769454590576, None, 111.918740186044, 110.397030861033, 112.014749063015, 92.6134258010602, None, 111.778178170078]"
C#C/C=C/C=C/C#C,"[None, 139.050346818993, None, 120.831878022012, None, None, None, 125.114626947007, 100.833166192031, 109.733753848032, None, None, None]"
C=C1C=CC(=C)C1=C,"[None, None, None, None, None, None, None, None, 110.865152575029, None, 114.334022327045, None, None, None, 110.112141775039, None]"
CCCC[C@@H]1CN=C(C)N1,"[89.3654392170208, 86.456307492982, 88.1631319729888, None, None, None, None, 105.087677211991, None, None, 100.159221526021, None, None, 97.1697686500065, None, 96.1086509310103, None, 98.0526738130246, None, None, 84.9465208390129, None, 94.0021032180141, None, None, 90.8237701330129]"
N#CN(N)c1ccccc1,"[None, None, 51.6897988570114, 77.8010758560045, None, None, None, None, None, None, 87.0549510790044, None, 112.469693088008, 111.045247658002, 112.165351223028, None, None]"
C=C=Cc1ccccc1O,"[None, None, None, None, None, None, None, None, 114.560553076008, None, 84.3052066410269, None, 84.1470743730338, 111.022657334023, 112.15405606102, 112.894516681041, 113.294867423029, 86.3370807830334]"
NC(N)=N/C(N)=N/CCO,"[106.344577738992, None, None, 99.7946387970139, 103.715315028996, None, 86.7995549160072, 77.0719103979907, 98.3432104800044, 104.766392604017, None, None, None, 102.189840649995, None, 87.2224959820094, None, 93.8251456799971, None, 103.139261767023]"
C#CC[C@H](CO)C(=C)C,"[None, None, None, None, 96.3075712840075, None, None, 98.6833203580375, 131.670213470007, 88.3043214980247, None, None, 92.5368697030394, None, 103.722217628014, 109.846077959033, None, 88.4166456090264, None, None]"
COCC=C1CCCC1,"[84.0836959639798, 68.5346504530006, 96.1965021910026, None, None, None, None, None, None, 95.1460521250151, None, None, 78.5239662240342, None, 107.329139360039, 83.3049572950198, None, 96.8880171090045, None, None, None, None, None]"
COCC=C1CCCCC1,"[84.2204929259911, 69.209222627974, 95.0663584820023, None, None, None, None, None, None, None, 95.1341294540096, None, None, 79.3033324020283, None, 107.680544400008, 84.3052066410269, None, None, None, 96.7286298230145, None, None, None, None, None]"
N/C(=N\CO)NCO,"[98.0771466640341, None, 85.3198886940333, 85.0004866130193, None, 84.7921536250103, 90.7905121560255, 97.7985326680242, None, 85.1272434310203, None, 102.305929815023, 96.8873896000417, 87.647947084041, None, None]"
CCCC(=N)N(CC)CC,"[88.8452342559788, 82.1905013109799, 92.2770809769819, None, 88.4034679199884, 82.0744121459877, 79.8210273270054, None, None, 100.203774665015, None, None, 96.3527519320004, None, 92.0499227190204, None, 94.4394769910156, 89.6704085909999, None, None, None, None, None, None, None, None, None]"
COC[C@H](O)[C@H](N)C(=O)O,"[92.1490691410555, 87.3869033400224, None, None, None, None, None, None, 113.112889813061, 96.630738419012, None, None, 95.3518750770305, None, None, 111.591807997049, None, 106.455019323034, None, None]"
CN1CC=CC[C@@H]1C#N,"[83.9399964030216, None, None, None, None, None, None, None, None, 95.1742900300152, None, None, 78.2679425520029, None, 112.275165298, 109.270652205988, 88.2873787549961, None, None]"
CN1CC=CCC1=O,"[95.2351584030398, None, None, None, None, None, None, None, 92.9347104090337, None, None, None, None, 110.626071646026, 108.602982630033, 81.2906534050403, None]"
CN1C=NCC1,"[75.2653119870218, None, None, None, None, None, None, None, None, 109.625822300019, 83.7705689730213, None, 89.1771865170324, None]"
CC1=N[C@H](C)CCN1C,"[94.83104260699, None, None, None, None, None, None, 79.5857114519575, None, 94.5731364079991, None, None, None, 101.11805527799, None, None, 99.143911964016, None, 89.1081605269927, None, 89.5342391380227, None, None]"
O=NCCCNCCCO,"[None, 38.9149706349837, 57.2401159619808, 81.732419740995, 84.0742833289679, 84.7350503060118, 84.5016169579947, 89.3441039110034, None, 66.6922840290151, None, 96.0973557690032, None, 91.1852153169921, None, 93.4185198479893, 91.2542413069961, None, 99.4733541890047, None, 91.8189994069971, None, 105.267772295]"
CCCC(=O)/C(C)=N/O,"[89.2493500519572, 82.1189652849822, None, None, 92.4107403939655, 100.944862793963, None, 64.09251424198, None, None, None, 97.5437640139897, None, 89.5298465749981, None, 89.1633813189959, None, None, 80.948661000012]"
CC[C@H](C)C(=O)/C=N/O,"[90.1774358630039, None, None, None, None, 92.7759506320065, None, 63.6563954869753, 100.154201453998, None, None, 97.8644211130005, None, None, 100.533216890004, None, None, 104.900679529999, 80.3600575579999]"
CCCCC(=O)/C=N/O,"[89.3114734430144, 87.6812050609928, 82.5701442560202, 87.0938566369775, None, 94.1809432829906, None, 63.798840030008, 99.6942373570177, None, None, 97.0894474980309, None, 97.8612835680441, None, 89.2280147460468, None, None, 80.5043846280279]"
CCC(=O)/C(CC)=N/O,"[84.0253376270201, None, None, 91.4883021640116, 98.5339732159865, 77.5036365900064, None, 63.7003211170071, 100.390144838009, None, None, 88.9374780789956, None, 86.7556292860111, None, 100.584672628017, None, None, 80.339977270015]"
CNC(=O)c1cnc[nH]1,"[None, 100.364416969002, None, 112.954757545032, None, None, None, None, None, 92.3542645840011, None, None, None, 114.448228965042, None, 97.2695425809686]"
CNC(=O)c1[nH]cnc1N,"[88.0972435280481, 94.9872923479879, None, 105.598469538021, None, None, None, None, 109.114402465061, None, 92.8826271620226, None, None, 98.9299313950212, 75.2464867170337, 115.111505978044, 81.6451959900369, None]"
COC(=O)Nc1cnc[nH]1,"[None, 102.38938851199, None, 84.8624346330112, 121.057781262013, None, None, None, None, None, None, None, None, 84.4696139990042, 116.12179546799, 115.700109420021, 87.7602711950071]"
COC(CC#CC=O)OC,"[None, 88.7027897130174, 74.8455084660116, 126.362114838925, None, None, None, None, None, None, None, None, 95.1014989860563, 88.177564679988, None, 86.5265885010186, None, None, None]"
C=CCCC1=CCCC1,"[None, 99.6440366370018, 61.2360932740221, 104.220459774004, None, None, None, None, None, 109.603859485038, None, 105.856375737048, 84.2914014430261, None, 85.081435274029, None, 112.854356105036, 83.8891681739359, None, 95.1837026650271, None, 85.0877103640131, None]"
C[C@@H]1CCCN(C)O1,"[None, None, None, None, None, 76.1350394610375, None, None, 101.490168115013, None, None, None, 98.8834957290315, None, 98.6004891700326, None, 94.1947484810271, None, 94.45579222501, None, None]"
C[C@@H]1CCON(C)C1,"[None, None, None, None, None, 76.1193517359701, None, None, 100.568984902985, None, None, None, 98.9650718990039, None, 96.6602313420089, None, 94.4990903460077, None, None, 94.2644019799939, None]"
C[C@@H]1CCCON1C,"[None, None, None, None, None, None, 75.3901862779919, None, 100.183066867996, None, None, None, 98.7372861320083, None, 98.5923315530175, None, 96.732394877005, None, 94.5549386470094, None, None]"
C=CCCC1(O)CCCC1,"[None, 98.2478291120312, 74.6955338149979, 84.3761151579906, 94.5204256519895, None, None, None, None, None, 109.472710104013, None, 105.690713361002, 82.4490350190049, None, 96.7367874399939, None, 102.751461205004, None, None, None, None, None, None, None, None]"
C[C@@H]1CCN(C)OC1,"[None, None, None, None, 76.1400595329892, None, None, None, 105.708283612993, None, None, None, 98.9067135620085, None, 94.23992912902, None, 94.5361133770213, None, None, 96.7719279440122, None]"
CCOC(=O)/C(O)=C/C#N,"[None, 96.7543576919852, None, None, 102.844332537019, None, None, None, None, 101.855378353019, None, None, None, None, 88.9211628450011, 111.034580005029]"
CC[C@H](O)C=C(C)C,"[91.2398085999969, None, None, None, None, 97.5117610549991, None, 100.575259993005, None, None, 98.3275227550084, None, None, 104.221714792001, 107.627833643998, 87.6033939450109, None, None, None, None, None]"
Cc1c(N)[nH]cnc1=O,"[None, None, 107.895779986999, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO/C(CC#N)=N/C#N,"[92.1302438709603, 83.1173321039584, 108.617415336996, 94.4193967029593, None, None, None, None, None, None, None, None, 97.044266850038, None, 88.0953610010172, None]"
COC(=N)CC#N,"[81.8918070270206, 101.749329332001, None, 90.7196036389905, None, None, 99.5982284800461, None, None, 98.0489087590341, 87.08444400193, None]"
C[C@@H]1C[C@H](O)C(=O)O1,"[None, None, None, None, None, None, None, None, 102.18607559604, None, None, None, 100.157966508024, None, None, 108.997685791035]"
COC(=O)CC[C@@H](C)O,"[94.4275543199743, 102.28898707203, None, 95.0469057030514, 88.1079111810212, None, None, None, 99.2681587459877, None, None, 92.5883254410522, None, 98.0093756920269, None, None, 100.950510375021, None, None, 106.819602052005]"
COC1=CC(=O)O[C@@H]1O,"[73.4725187740181, 110.675644857008, None, None, None, None, None, None, None, 99.1087714600334, None, None, 123.164956484007, None, 108.582902342012]"
CC(O)(C(N)=O)C(N)=O,"[72.5764359219977, 94.0748942620086, None, None, None, None, None, None, 101.475735408014, None, None, 111.149414152024, None, None, None, None]"
CN1CCCC12OCCO2,"[81.3816422101316, None, None, None, None, None, None, None, None, None, None, 91.4770070021114, None, None, 90.0626017161155, None, 96.0891981521308, None, 97.4289298671013, None, None, None, None, None]"
N#CC1=C(O)CCCC1,"[None, None, None, 116.724204107932, None, None, None, None, None, 85.5903450729925, 85.1736790970101, None, 97.7972776499917, None, 102.114539570007, None, 89.9960857619981, None]"
C=CC(C)(C)CCO,"[None, 94.3202502809599, 70.7641899300074, None, 70.7623074030122, 85.6487034099879, 93.5132737069998, 108.635613097986, None, 105.829392850009, None, None, None, None, None, None, 97.071877246004, None, 92.2067999690167, None, 102.20803841102]"
C[C@]1(O)CNC(=O)C1,"[None, None, None, None, None, None, None, None, 101.567979231031, None, None, 104.908209638016, 92.6416637060246, None, 109.322107944036, 96.3151013920241, None]"
CC1=CC(=O)NC1,"[107.904565113013, None, None, None, None, None, None, 87.8738503240057, None, None, 117.097571963024, 107.278311131024, None, None]"
COc1cc(=O)cc(C)[nH]1,"[63.1813711739975, 106.174522799922, None, None, None, None, None, 105.639885132023, None, None, 98.7642690190471, None, None, 114.872425049041, 115.094563235051, 90.9078563390503, None, None, 89.2989232630461]"
COc1c(C)[nH]ccc1=O,"[None, 101.815217777013, None, None, None, None, None, None, None, None, 96.6294834010508, None, None, 87.9435038230439, None, None, 83.3388427810412, 111.409830387045, None]"
COc1c[nH]c(C)cc1=O,"[62.0625226270044, 100.81120337698, None, None, None, 105.304167816979, None, None, None, None, 96.379734818968, None, None, None, 84.658494207991, 91.8459822940003, None, None, 114.925135805015]"
CC[C@]1(C)CCCOC1=O,"[89.402462247963, None, None, None, None, None, None, None, None, None, 99.2286256790162, None, None, 96.1977572089994, None, 100.489918769006, None, None, 94.8718306919941, None, 96.1092784400088, None, 93.4003220869996, None]"
CC(=O)CC(=O)NN,"[86.4795253260304, None, None, 84.4915768139844, None, 84.1200914859949, 83.3771208300159, 94.8624180570178, None, None, 90.1084098730355, None, 82.2965503320332, 87.0329882640242, None]"
CCCCOC(=O)CCN,"[89.1922467329944, 88.5277147019957, 88.3225192590144, 93.8383233689639, 101.967074954987, None, 93.3520038940146, 78.2428421920306, 86.6972709490514, 100.279075745039, None, None, 97.0078713280586, None, 98.1185622580366, None, 95.9938167840149, None, 92.8449766220463, None, 90.9103663750439, None, 99.6001110070413, None]"
Nc1c[nH]c(=O)n(N)c1=O,"[110.603481321905, None, None, None, None, None, 70.13981847505, None, None, None, 86.0471716250519, None, 113.885980901035, 82.7960474960562, None, None]"
CO[C@@H]1C[C@H](C)C=CO1,"[84.6158235959918, None, None, None, None, None, None, None, None, 96.569870046023, None, None, None, 100.067605212038, None, None, 101.134998021018, None, None, 112.369919157046, 109.220451486043]"
CC[C@@H]1CCCC(=O)N1,"[89.9295698080233, None, None, None, None, None, None, None, None, 99.0974762980263, None, None, 98.4003137990029, None, None, 98.0206708539984, None, 97.2864853239972, None, 92.3781099260122, None, 106.620681699008]"
C[C@@H]1CCNC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 102.064338850026, None, None, None, 97.718839025047, None, 89.3252786410509, None, 106.038353347052, None, 102.67427759802, None]"
O=C1C[C@H](CO)CCN1,"[None, None, None, None, 95.4924370930323, None, None, None, None, 93.3632990560218, None, None, 93.4354625910179, None, None, 98.2666543820194, None, 89.4545454950456, None, 106.713553031024]"
OCCc1ccoc1,"[96.5629674470047, 77.3392292319935, 109.953381998012, None, None, None, None, None, None, 93.0828025330165, None, 90.0971147110284, None, 117.771516628999, 117.746416269026, 118.001184923025]"
CNC(C)(C)C(=O)OC,"[84.1125613780139, 74.0510820720199, 67.6379400920174, None, 85.0500598240012, None, 98.6839478670002, None, 91.8673176000178, None, None, 96.3734597290195, None, None, None, None, None, None, 98.3086974850202, None, None]"
O=C1CN2CCC(CC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 91.4393564619925, None, None, None, None, None, 97.8211229920028, None, None, None, None, 107.438325926013]"
C[C@@H]1CCC=C1C(=O)O,"[None, None, None, None, None, 110.849464849997, None, 110.794244057994, None, 100.657463672011, None, None, None, 95.7264979500121, None, 79.784631805026, None, 112.899536753029, 112.787840151025]"
CCC(C)=N,"[None, 90.4077316659932, None, None, 99.9439859390114, None, None, None, None, 92.5337321580117, None, None, 88.9450081870122]"
C=C(C)[C@@H]1COC(=O)C1,"[None, 98.7297560239916, None, None, None, None, None, None, None, 109.358503466016, None, 88.7843658830254, None, None, None, 94.8360626790487, None, 93.5873197690269, None]"
C=C[C@@H]1COC(=O)C1,"[None, None, None, None, None, None, None, None, 109.69610330802, None, 106.133734715025, None, 95.2684163800272, None, 94.4589297700378, None]"
CN(C)C1(C)CCCCC1,"[76.8642049190157, None, 74.252512460975, 80.8545346499999, None, None, None, None, None, None, 89.6622509740205, None, None, None, None, None, 100.085175464029, None, None, None, None, None, None, 96.9771233869935, None, None, None, None, None]"
C=CN1C=CCC1=O,"[None, 96.0251922339714, None, None, None, None, None, None, 112.867533794003, None, None, 115.13911637401, 116.51587112003, 75.0507039090286, None]"
C[C@H]1C=C[C@@H](C)OCO1,"[None, None, None, None, None, None, None, None, None, 101.834043047001, None, None, None, 106.160090092994, 106.188955506993, None, 100.892779546988, None, None, 96.6301109100136, None]"
CCc1ccc(NN)cc1,"[None, None, None, None, None, 84.9954665409607, 58.7919457190221, None, None, None, 100.134748675047, None, None, None, None, 110.181795274006, 111.618790884016, 75.5508285820144, None, None, None, None]"
C=Cn1cnc(C)c1,"[None, None, None, None, None, None, None, None, 112.12205310203, None, 108.712796705041, 115.231987706025, 90.3067027170343, None, None, 118.619908797032]"
C=CN1C=CN(C)[C@@H]1C,"[None, 71.0214686200356, None, None, None, 53.7091228190139, None, None, None, 111.15129667902, None, 103.84709191902, 99.5863058090405, 99.9094729440094, 89.5800472950141, None, None, None, 100.592830245032, None, None]"
COC(=O)[C@@H]1CCOC1,"[92.9635758229965, 100.922272470021, None, None, None, None, None, None, None, 98.3658008040187, None, None, None, 97.7721772900194, None, 92.8882747430083, None, 93.5076261260141, None]"
CCCC[C@H](C)CC(=O)O,"[89.2280147460111, 86.9595697109956, 87.5701359679878, None, None, None, None, None, 111.109881084981, None, None, None, 96.336436698006, None, 96.3496143870084, None, 97.1383932000144, None, None, 100.035602253012, None, None, 91.7901339929986, None, 112.806665421014]"
N#CC1=NNC(=O)C1,"[None, None, None, None, None, None, None, None, 103.012504949022, 78.2001715800313, None]"
Cc1cccn(O)c1=N,"[126.729207603962, None, None, None, None, 51.2191671069869, None, None, None, 86.9896901429908, None, None, 110.37820559101, 115.359372033025, 114.950863674022, 78.8013252020117, 104.547391962999]"
CC(C)(C)C(=O)NCCN,"[79.6610125319814, None, None, 83.2610316650237, None, 96.1983847180335, 97.4879157130237, None, None, 99.0397454700293, None, None, None, None, None, None, None, None, 105.365663699038, 89.7971654090366, None, 88.2716910300357, None, 97.3241358640448, None]"
CC(C)NC(=O)NCCN,"[82.8864087919707, None, 91.1500748130095, 96.5083741639642, None, 95.6813173020192, 92.8920397969988, 76.468874249015, 88.4724939100281, None, None, None, 92.5814228419983, None, None, None, 101.389766675017, 100.673778906006, 90.0989972380236, None, 88.5107719590028, None, 98.1085221140263, None]"
CC(C)CC(=O)NCCN,"[89.0567047890156, None, 84.3874103199977, 88.9839137449853, None, 98.4404743749729, 99.3095743399901, 77.0129245519969, 88.9901888350052, None, None, None, 95.3675628019909, None, None, None, 93.6550907409984, None, 107.558180144996, 90.1862209890174, None, 88.4982217789988, None, 97.7740598170146, None]"
COCC(=O)NCCN,"[84.214217836007, 83.3099773670071, 86.0992548719561, None, 100.387007293016, 102.240041370011, 76.2536386620234, 88.5540700800005, 96.2065423350129, None, None, 87.9811543630202, None, 109.889376079995, 90.2734447400469, None, 88.9004550480534, None, 101.675910779044, None]"
CCNC(=O)NCCN,"[84.0968736529822, 91.2467111989795, 95.7051626439946, None, 95.5056147819991, 92.7483402360049, 77.0104145160032, 88.2014100220348, 100.664366270994, None, None, 90.8300452229971, None, 100.658718690008, 100.563337321999, 89.8348159490129, None, 91.2216108390429, None, 97.8474783700076, None]"
CC(C)C(=O)NCCN,"[82.2030514909839, None, 85.7196119269872, None, 97.7495869660051, 98.6557099620002, 76.6539894040114, 88.5597176610219, None, None, None, 89.4470153869932, None, None, None, 106.458156868026, 89.8511311830074, None, 88.5295972290266, None, 97.5713744099913, None]"
CCCC(=O)NCCN,"[89.5223164670171, 84.7595231570213, 87.6868526420142, None, 98.1166797310413, None, None, None, 100.028072145067, None, None, 97.2758176710598, None, 92.2814735400422, None, 106.44874423305, 89.7224918380468, None, 92.1653843750499, None, 97.7910025600432, None]"
CC(C)C(=O)NCCCN,"[82.231916905018, None, 85.3349489099953, None, 99.9747338800229, 99.8002863780353, 84.7965461879992, 84.3792527030183, 88.2760835930246, None, None, None, 89.0993754010505, None, None, None, 108.911089549004, 90.0757794050109, None, 98.0143957639785, None, 91.0126503419997, None, 98.8219998470084, None]"
C#CCN1CCCCCC1,"[None, 115.905932371965, 67.2106064629906, None, None, None, None, None, None, None, 130.894612346003, 79.2989398390038, None, 88.4555511669996, None, 98.4793799330173, None, 96.2824709239995, None, None, None, None, None, None, None]"
CCCCCCOCCC,"[89.2047969129984, 87.6266117779879, 87.4540468029955, 88.5057518869798, 85.4660982909852, 86.4368547139955, 86.8158701500017, 85.3682068868757, 90.1661407009968, 100.130356112022, None, None, 97.0248140710158, None, 96.9739858420371, None, 96.9219025950259, None, 98.162487887997, None, 93.4354625910179, None, 93.6607383220199, None, 98.0821667360215, None, 99.9352008130157, None, None]"
CO[C@@H]1CCCCN1,"[90.2226165110325, None, None, None, None, None, None, None, 95.7829737600479, None, None, None, 99.5423801790444, None, 97.3090756480472, None, 98.3049324310297, None, 90.7007783690381, None, 94.1043871850412]"
CCCC1(C)NN1,"[88.7586380139834, 86.2975477159905, 94.4639498420251, 95.9392235010457, None, None, None, 100.009874384041, None, None, 96.5422596500214, None, 97.219341861024, None, 98.7008906100288, None, None, None, None]"
CC[C@H](C#N)C(=O)OC,"[91.5617207170402, None, None, None, None, None, 101.006986185021, 95.7823462510138, 100.168006652034, None, None, 98.6852028850327, None, None, 98.4392193570474, None, None]"
CC1(C)CCC(=O)C=C1O,"[74.0479445269921, None, None, None, None, None, None, None, 114.054153313003, None, None, None, None, None, None, None, 97.5650993200071, None, 91.2222383480056, None, 112.806665421014, 85.8890393570232]"
COCCC(=O)CC(C)C,"[86.4870554340114, 85.7352996519119, 81.0327472060137, 84.409373134978, None, 85.0707676210202, 81.3703470480174, 88.2334129810254, None, 95.7039076260335, None, None, 93.284232922043, None, 91.3791155980019, None, 90.2031637320103, None, 94.8297875890289, None, None, None, None, None, None]"
C1CC2(CCN1)COC2,"[None, None, None, None, None, None, None, None, None, None, 90.1102923999951, None, 98.9970748579944, None, None, None, None, None, None, 94.6245921460119, None, None, None]"
CC(C)Oc1ccncc1,"[87.1635101360157, None, 77.7671903699831, 103.784341019, None, None, None, None, None, None, None, None, None, 94.1257224909873, None, None, None, 111.229735304, 105.601607083013, None, None]"
O=C(O)CCC(=O)C1CC1,"[None, 111.26173826299, 94.0447738299777, 79.5631211279788, 83.8866581380136, None, 95.1818201379605, None, None, None, 113.14301024502, 92.0273323950061, None, 89.7438271439929, None, 103.678919507016, None, None, None, None]"
CC1=C(C)COC1,"[107.701879705989, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC/C=C/C=C/CCC,"[89.6208353799824, 68.5264928359856, 100.542002016018, None, 115.595315417036, None, None, None, None, 99.8021689050306, None, None, 97.2984079950384, None, 78.5202011700081, None, 106.766263787033, 107.730117611025, None, None, None, None, None, None, None, None, None]"
C#C[C@](C)(O)C(C)(C)O,"[None, None, None, None, None, 85.312358585981, None, 98.976367061011, 131.420464888031, 100.811203377016, None, None, 105.054419235003, None, None, None, None, None, None, 105.001708479029]"
C=C1CCC[C@@H]1OC(C)=O,"[None, None, None, None, None, None, 100.942980266968, 93.9613151329744, None, None, 109.89376864302, None, 83.094114271017, None, 96.4732336600173, None, 96.491431421007, None, None, 97.2438147120336, None, None]"
CC(=O)OCC1=CCCC1,"[94.4815200940164, None, 100.627970748979, 79.3880461169928, 102.898298311025, None, None, None, None, None, 97.2714251079995, None, None, 82.5312386980114, None, 112.675516040024, 83.3739832850238, None, 95.1410320529921, None, 85.02621448199, None]"
CCC#CC[C@H](O)CC,"[79.0906068508877, 123.929262445968, None, 126.329484370972, None, None, None, 90.8507530200161, 101.699756121019, None, None, None, None, 89.6308755240284, None, None, 105.099599882996, 98.5967241160064, None, 100.299156033024, None, None]"
C#CC[C@H](O)C(C)(C)C,"[None, 125.360610474993, None, None, None, 87.2162208919896, None, None, 131.472548135006, 88.955675840021, None, None, 105.993172699023, 99.7507131670178, None, None, None, None, None, None, None, None]"
CCCC#CC[C@H](O)CC,"[91.4500241150369, 78.0106638619034, 124.822835261995, None, 126.741130275003, None, None, None, 90.8400853670074, 99.4306835770411, None, None, 98.4649472260181, None, 88.4059779560177, None, 89.5373766830148, None, None, 105.166115837042, 98.6243345120081, None, 100.141023765031, None, None]"
C=C(C)/C=C/CCCC,"[None, 99.3836204019815, 111.39288764398, None, 99.4915519499944, 70.0450646160039, 87.8826354499836, 88.9035925929741, 110.985006794011, None, 90.9360942440147, None, None, None, 105.671888091014, 79.4846825030342, None, None, None, 96.9852810040086, None, 100.149808891009, None, None]"
O[C@@H]1Cc2ccccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, 104.013381803992, None, 86.3941841019962, None, 111.279936024016, 111.926897802988, 111.084780725009, 113.54273347801]"
COC(=O)C1=COCC1,"[92.7094346779961, 99.2261156429868, None, 116.105480233996, None, None, None, None, None, 97.7232315880003, None, None, 114.756335883978, None, None, 85.1052806160044, None]"
O=c1[nH][nH]cc1CCO,"[None, None, None, None, None, None, 78.2453522279886, 98.8326674999815, None, 81.0063918280089, 72.8299495579997, 115.36125456002, 88.2578858319992, None, 92.1992698610001, None, 106.557930798988]"
CCOC(=O)C1=COCC1,"[89.6208353799824, 93.7768274870121, 99.1445394729788, None, 115.506209138975, None, None, None, None, None, 101.444359958022, None, None, 95.6850823560097, None, 114.750688303028, None, None, 85.0632375130393, None]"
COC1=CCCCN1C,"[49.8304896899973, 101.950132211958, None, None, None, None, None, 64.0567462290346, None, 97.1697686500422, None, None, 110.316709709022, 82.1923838380465, None, 98.3538781330132, None, 89.9377274250384, None, 90.4027115940415, None, None]"
C1CC2CCC1CC21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.663738762031, 94.5078754720212, None, None, None, None, None]"
C#C/C=C(\C)CO,"[None, 139.146983204999, None, 103.262253530998, 96.4625660070085, 78.0250965690096, None, 101.450007539008, 84.9866814150185, None, None, 76.7914138750211, None, 103.293001472028]"
CCC[C@](C)(OO)C(=O)O,"[89.53925921001, 88.3746025059542, None, None, None, 43.2140347939732, None, None, 112.051772093958, 100.421520288001, None, None, 97.3567663319624, None, 97.4747380240213, None, 100.872699259003, None, None, None, None]"
CCOC(=O)N(C)CO,"[90.3405882029844, 92.7709305599835, 99.5361050890246, None, None, 94.4639498419894, None, None, 101.483893024994, None, None, 96.291256050013, None, 93.1110404380166, None, None, None, None, 105.212551502997]"
C=C[C@H](C)C(=O)O,"[None, None, None, None, None, 110.949866289993, 109.546756166004, None, 106.849094975002, None, 101.353371153002, None, None, None]"
CC[C@H](O)COC,"[91.1965104789992, None, None, None, 87.9836643989782, 84.7651707379714, 100.353121806995, None, None, 98.5766438280215, None, None, 105.588429394011, 95.6624920319954, None, 95.7208503689907, None, None]"
CC[C@@H]1OC[C@@H]1C,"[88.7749532479779, None, None, None, None, None, None, 99.3422048080148, None, None, 96.6903517740041, None, None, 94.2888748310034, None, None, 98.763641510013, None, None]"
CO[C@H](C)[C@H](C)O,"[84.533619917128, None, None, None, None, None, 94.7394262931143, None, None, None, 99.6214463130945, None, None, None, 100.990043442099, None, None, 103.614913589107]"
NC(=O)[C@@H]1C=CC1,"[101.83843560999, None, None, None, None, None, None, 113.287964824011, None, None, 110.474214468017, 111.799513476024, 90.7829820480089, None]"
N#C/C=C/CCO,"[None, None, None, 103.916745418022, 70.2985782520059, None, 105.347465938013, 109.208528815002, 83.3796308660096, None, 93.8270282070281, None, 103.496314388014]"
CC1[C@H](C)O[C@@H]1C,"[None, None, None, None, None, None, None, 99.0253127630301, None, None, None, None, 100.42403032403, None, None, None, 100.418382743009, None, None]"
CN(C)N1CCCC1,"[59.9396596799067, None, 52.6053344880185, None, None, None, None, None, 89.2838630470128, None, None, None, None, None, 86.6840932600133, None, 95.6982600450121, None, None, None, None, None]"
CC1=CCC[C@H](O)C1,"[101.468832809032, None, None, None, None, None, None, None, 88.2522382510492, None, None, 108.264127770032, 82.4597026720493, None, 98.4373368300165, None, None, 104.055424907029, 86.4807803440273, None]"
CC1(C)CC(C#N)C1,"[88.6726692809864, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(=C=CC)OC,"[None, None, None, None, None, None, 65.8282041360208, 112.818588092019, None, 109.429411983015, None, 88.5013593240266, None, None, 97.117685403031, None, None]"
NC1CCC=CCC1,"[86.8139876230064, None, None, None, None, None, None, None, 100.306686141041, None, 89.5411417370409, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CCO)[C@H](O)C(=O)O,"[None, None, 86.9620797469535, 94.1407827069493, None, None, None, None, 112.881338991932, 98.0909518619636, None, None, None, 95.5928385329929, None, 92.2770809770176, None, 103.985771407991, None, 105.918499128105, None]"
CC[C@H](C)NC=O,"[89.9232947180749, None, None, None, 99.8799800210481, None, 99.6434091280747, None, None, 97.5117610550705, None, None, 100.545767070079, None, None, 109.84984301306, 93.1298657080761]"
C#CCc1cccc(C)c1,"[None, 113.100967141984, 90.2646596139977, None, None, None, None, 102.728870880954, None, None, None, 79.1295124090035, None, 111.305036383988, 110.865780083991, 111.346451977991, 90.0218136310045, None, None, 111.025167370017]"
C[C@H](COC=O)OC=O,"[None, None, 96.2178374969844, 101.460047683018, None, None, 102.930928779014, None, 102.233766280027, None, None, None, 97.8681861670267, None, 99.5110047290166, 98.0997369880128]"
O[C@@H]1C=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 104.259992841012, None, 114.680407295027, 113.559048712004, 111.524037025006, 111.089173287998, 111.269895880006, 111.725467413997]"
CC(=O)CCN1CC1(C)C,"[85.58344247401, None, 84.4212958060192, 77.4396306720253, 77.5676425079875, None, None, 93.5038610719879, None, None, 94.9935674380077, None, None, 90.8846385060019, None, 89.7745750850223, None, 103.725355173006, None, None, None, None, None, None, None]"
CCc1ncoc1C,"[None, 108.939954963003, None, None, None, None, 114.154554752928, None, 100.677543960032, None, None, None, None, 116.473200508031, 87.3159948230231, None, None]"
CCc1cnc(C)o1,"[76.1406870420232, 111.908700041998, None, None, None, 112.751444629046, None, None, 101.076639684023, None, None, 84.7036748560196, None, 117.050508788035, 89.5216889580544, None, None]"
CCCc1ncc(C)o1,"[90.6612453020309, 76.8472621759871, 111.281191042013, None, None, None, 113.970067107037, None, None, 100.705781865032, None, None, 98.004983129038, None, 86.9564321660391, None, 117.002190595015, 87.9441313320423, None, None]"
CCc1coc(C)n1,"[79.6854853830266, 108.934307382017, None, None, None, 112.76775986304, None, None, 100.838186264019, None, None, None, None, 119.460143348016, 90.023068649037, None, None]"
C1CC2(C1)C1CCC2CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.1455451450041, None, 97.9127393060212, None, None, None, 105.874573498002, None, None, None, None, None, None, None, None, None]"
C=CC(C=C)=C1C=CC=C1,"[None, 108.974467957987, None, None, None, None, None, None, None, None, 109.832272760997, None, None, None, None, None, 114.129454393027, 114.401165790019, None, None]"
C#CCC(=O)OCC,"[None, 118.107861453005, 79.9929647929993, None, 100.715194500008, 95.6185664019992, None, 131.970162772034, 84.7770934090126, None, None, None, 101.529073673022, None, None]"
N[C@H](C(=O)O)c1ccoc1,"[None, None, None, 112.31344334701, None, None, None, None, None, None, 101.665243126, None, None, None, 117.912706153999, 117.973574527059, 118.808161497021]"
COCC(=O)NC(C)(C)C,"[84.2311605789999, 83.4844248689947, None, None, 99.9276707050347, 98.8973009269966, None, None, None, 96.1086509310103, None, None, 88.0752807129966, None, 111.074740580999, 102.048023615996, None, None, None, None, None, None, None, None]"
CO[C@@H]1COCO[C@@H](C)C1,"[85.6060327979886, None, None, None, None, None, None, None, None, None, 95.0431406490253, None, None, None, 92.6711566290214, None, 97.5820420630714, None, None, 101.433064796051, None, None, 99.1181840950453, None]"
O=C[C@@H]1CCOC1=O,"[None, None, None, None, None, None, None, None, 91.1663900470039, None, 98.028200962015, None, 96.022054689015, None]"
C=CCC(=O)CC=C,"[None, 93.0809200059856, 69.0818383010102, None, None, None, None, 109.620174718997, None, 106.390385896019, 79.2688194070085, None, None, None, None, None, None]"
N=C(N)CCO,"[None, 107.822361434006, 99.3152219210116, 85.9561828199606, 98.9807596239999, 97.6040048780159, 103.172519744011, None, None, None, 97.1741612129954, None, 105.634237551002]"
CCn1cc(C)cc1C,"[82.5199435360399, None, None, None, 108.348841485033, None, None, 110.102101631029, None, 100.45854331905, None, None, 89.9847906000266, None, 117.741396197039, 89.3353187850612, None, None, 117.196718385059, 86.2322867800483, None, None]"
CCc1ccn(C)c1,"[78.4505476709342, 106.393523441011, None, None, None, 80.2847564780117, None, None, 99.977871425015, None, None, 87.1854729510316, None, 117.117652251009, None, 92.1986423520373, None, None, None]"
CN1CCC(=O)C1(C)C,"[80.3638226120261, None, None, None, None, None, 63.9343819739869, None, None, 90.6982683330087, None, None, 89.5072562510195, None, 90.9687247120393, None, None, None, None, None, None, None]"
NC[C@H](CC(=O)O)C(=O)O,"[85.7346721429848, None, None, 94.2531068179511, None, 110.620424065004, None, None, 108.946230052951, 105.986897609003, None, 90.9066013209821, None, None, 93.8176155719805, None, 112.508598646017, 111.379709955014]"
C=C(C)c1coc(C)c1,"[None, None, 119.508461541001, None, None, None, 112.364899084987, None, None, 110.461664288013, None, 89.9427474970257, None, None, 117.318455131037, 87.4502817490407, None, None, None]"
CCC[C@H](O)COC,"[89.4231700450178, 89.4363477339845, None, None, None, 88.0777907490259, 84.744462940988, 100.08894051802, None, None, 97.0819173900143, None, 98.8245098830377, None, None, 105.496185571029, 95.6762972300318, None, 95.7020250990382, None, None]"
CC(=O)Cc1cocc1C,"[85.8156208039945, None, 73.1518616750073, None, None, None, None, None, 111.261738263026, None, 94.5806665160158, None, None, 80.3010717120062, None, 117.710020747011, 117.90831359101, 90.1630031560047, None, None]"
CCOC[C@H](C)CO,"[88.3614248169875, 87.209318293007, 87.5870787110164, None, None, None, 97.5406264689976, 101.461930210013, None, None, 94.3064450830304, None, 94.9948224560403, None, None, 101.106760116018, None, None, 93.0909601500316, None, 105.363153663009]"
CCOC[C@](C)(O)CC,"[87.8437298920105, 86.379751394997, 87.8154919870104, None, None, None, None, 89.922039699971, 101.338310937005, None, None, 93.9449998990156, None, 95.0876937880198, None, 101.065344522016, None, None, 105.074499523024, 97.3824942010045, None, 99.1470495090081, None, None]"
COC[C@H](O)CC(C)C,"[84.8655721780033, 88.2754560839905, None, None, None, 87.8048243340017, 87.6366519219982, None, 95.7371656030208, None, None, 96.3778522920084, None, None, 105.392019077007, 99.0717484290199, None, 94.8743407280234, None, None, None, None, None, None]"
CCOCC[C@H](C)O,"[88.281103665012, 87.9014607199717, 87.1798253700102, 88.958813385013, None, None, None, 101.416122053022, None, None, 94.2844822680145, None, 94.2286339670129, None, 99.5172798190008, None, None, 101.416749562021, None, None, 107.80667370901]"
C=C(C)COCCC,"[None, 100.410225125994, 93.5546893010022, 73.8985973850125, 85.5514395149838, 85.6593710629966, 90.2634045960009, 110.506217427007, None, 88.1223438880204, None, None, 80.8865376090261, None, 93.818870590013, None, 97.2613849640249, None, 99.8843725840014, None, None]"
CCC[C@@H]1O[C@@H]1CC,"[88.8383316569962, 84.7852510259564, None, None, None, None, 86.4977230869845, None, 99.8649198050148, None, None, 96.9570430990085, None, 95.1855851919867, None, None, None, None, None, 100.179301814006, None, None]"
N#CCCCC(N)=O,"[None, None, 85.271570500977, None, 89.4231700449821, 103.605500954023, None, 92.8493691849995, None, 99.3942880549903, None, 94.0667366449936, None, 114.546747878008, None]"
CC(C)C[C@]1(C)CO1,"[87.6416719939856, None, 85.0412746979877, None, None, None, None, None, None, None, None, 94.9527793530037, None, None, None, 97.3216258280155, None, 98.7335210780178, None, None, 102.668002508036, None]"
O=C[C@@H]1C=CCCO1,"[None, None, None, None, None, None, None, None, 89.3541440550137, None, 111.264875808018, 109.110009902037, 85.3788745400271, None, 95.4372163010291, None]"
NC(=O)c1cn[nH]n1,"[105.59470448403, None, 108.769272515005, None, None, None, None, None, None, None, 119.622040669999, None]"
C[C@@H]1O[C@@H]1C(C)(C)C,"[None, None, None, None, 81.3176362920435, None, None, None, 96.8466015150377, None, None, None, None, 98.6412772550366, None, None, None, None, None, None, None, None]"
CC[C@@H]1CO[C@H](C)CO1,"[89.7971654089653, None, None, None, None, None, None, None, None, 99.8598997330275, None, None, 96.9582981170054, None, None, 95.9273008300045, None, None, 100.699506775012, None, None, 96.311336337998, None]"
CC/C=C/[C@H](CC)CO,"[75.7786143490456, 99.5179073279992, None, None, None, 91.0465358280212, None, 97.2701700900027, 100.477996098036, None, None, 83.6124367050282, None, 106.386620842029, 106.525927840034, None, 97.5851796080278, None, 99.982891497038, None, None, 93.2955280840145, None, 103.611776044043]"
C=C(C)CC(C)(C)CO,"[None, 96.2730582889876, 94.2248689130224, 72.5086649499904, 83.7542537389912, None, 81.2975560040229, 94.2612644350018, 109.679160565027, None, 87.0599711510274, None, None, 86.8704634330422, None, None, None, None, None, None, None, 92.1666393930111, None, 101.402316855021]"
C[C@@H]1CCC=C(N)CC1,"[None, None, None, None, None, 101.083542283006, None, None, None, 100.309823685997, None, None, None, 97.7069163540058, None, 82.5676342199908, None, 108.208906977993, 85.2540002490213, None, 87.5494281710044, None, 97.6780509400073, None]"
CCCC(C)(C)[C@@H]1CO1,"[88.2265103820071, 86.6978984579785, 82.0329965519852, 83.9337213130018, None, None, None, None, None, 99.9979517130356, None, None, 96.1274762010342, None, 97.5086235100071, None, None, None, None, None, None, None, None, 102.253846568012, None]"
CC[C@H](C)OC[C@H](C)O,"[89.5750272230267, None, None, None, 88.3965653210058, None, None, None, 100.185576904026, None, None, 98.274184490036, None, None, 100.302921087015, None, None, 95.7126927520113, None, None, 101.766899584028, None, None, 107.371182463004]"
C=CCCCCN(C)N,"[None, 98.8427076440274, 73.5459373269754, 87.3172498410199, 77.9610906510286, 62.0148319429822, 61.9784364210027, 61.3295921150358, 109.566208945027, None, 105.907203966026, 83.5823162730329, None, 97.9685876070229, None, 94.7664091800106, None, 89.123220743026, None, 88.9274379350209, None, None, 76.6439492600367, None]"
C/C=C(\CC)C(C)(C)C,"[99.8900201650228, None, 95.2182156599756, None, 89.9697303840289, 73.4285931439863, None, None, 85.203172020007, None, None, 104.649675930027, 88.730400109019, None, 99.2857289980147, None, None, 99.9226506330118, None, None, None, None, None, None, None, None]"
CCCCC[C@]1(C)CO1,"[89.5875774030307, 87.2450863059881, 87.6604972640094, 86.6640129719927, None, None, None, None, None, 100.137886220039, None, None, 97.0806623720175, None, 96.8679368210195, None, 96.8484840420329, None, 97.3988094350346, None, 99.169012324024, None, None, 103.132359168041, None]"
CNC(=O)CCCC#N,"[99.6264663849748, 100.877719331026, None, 90.4434996790099, 89.3240236230184, 85.6411733019712, None, None, 92.6805692639977, None, None, 108.803158000991, 94.0397537579904, None, 99.4093482710236, None, 93.0012263630085, None]"
CC(C)(C)CC[C@@H]1CO1,"[85.7534974130443, None, None, 84.2048052010307, 85.9191597890541, None, None, None, None, 99.8956677460442, None, None, None, None, None, None, None, None, 97.7941401050353, None, 93.9644526780378, None, None, 102.931556288013, None]"
C=CCC[C@H](O)CCC,"[None, 98.0846767719794, 75.0350161839612, None, None, None, 87.9384837509852, 87.9133833909773, 109.574366562006, None, 105.795507363987, 82.3636937950063, None, 97.132745618993, None, None, 103.586048175001, 97.546274050019, None, 95.6957500090184, None, 100.034974744014, None, None]"
C#CC(C)(C)OCCC,"[None, 117.408816426987, 72.8029666709608, None, 73.4781663549682, None, 85.1046531069704, 90.2125763670222, 131.136830819998, None, None, None, None, None, None, 93.3407087320075, None, 97.7527245109971, None, None, None, None]"
CO/N=C(/C)C(=O)OC,"[59.6572806300489, 53.5535005870145, None, None, 94.1269775090555, None, None, None, 96.9476304640323, None, None, 87.5280928650583, None, None, 98.5496609410182, None, None]"
C#CC(C)(C)OC(C)C,"[None, 116.461905345988, 71.965242156007, None, 72.90838818298, None, 85.083945309987, None, 131.168833778989, None, None, None, None, None, None, 94.3892762709996, None, None, None, None, None, None]"
C=CC[C@H](C)[C@H](O)CC,"[None, None, None, None, None, None, None, 88.542774918029, 109.53044093201, None, 105.50999076903, 83.3890435010215, None, None, 99.4601765000023, None, None, None, 102.954146612027, 96.3213764820083, None, 98.9324414310149, None, None]"
C[C@@H]1C(=O)[C@H](C)C1(C)C,"[None, None, None, None, None, None, 89.4394852789766, None, None, 99.074885974012, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CC#CCN,"[None, None, None, 114.351592579001, None, 116.659570680988, 75.4378769620142, 91.7731912500057, None, None, None, None, None, 78.3934443520071, None, 79.8963284070293, None, None, None]"
COC[C@H](O)c1ccco1,"[85.0789252379996, 88.0696331320108, None, None, None, None, None, None, None, None, 95.9586762800323, None, None, 96.2548605280336, None, None, 105.363153663044, 119.052262498047, 118.128569250025, 117.953494239039]"
NCCc1ccoc1,"[86.99847526904, 71.5247308380134, 108.608630210983, None, None, None, None, None, 98.3576431870393, None, 89.1182006710387, None, 88.8452342560145, None, 117.859995398025, 117.614639379038, 117.98110463504]"
C[C@H](CN)c1ccco1,"[None, None, 87.0229481200139, None, None, None, None, None, None, None, None, None, None, 91.4230412280337, None, 97.9309370670466, None, 118.282308955029, 118.121666651042, 117.680527824014]"
CC(=O)C(C)(C)CN(C)C,"[83.1593752069593, None, 76.4494214699928, 75.0544689630191, None, 65.4247158490051, 77.2745958049783, 77.4572009240166, None, 94.6245921460119, None, None, None, None, None, None, None, None, 91.4519066419965, None, 90.5520587359855, None, None, None, None, None]"
COC1=C[C@H](C)C=C(C)C1,"[62.6963067170094, 102.00033293201, None, None, None, None, None, 101.710423774028, None, None, 97.0825448990127, None, None, 115.861379233041, None, 100.955530447008, None, None, 109.170878275026, 88.5747778770196, None, None, 78.8370932150284, None]"
Cc1ccnc(N)c1N,"[103.745435461027, None, None, None, None, 106.295632037044, None, 106.913100893019, None, 90.61920219903, None, None, 112.654180734042, 107.110138719057, 86.8855236490398, None, 83.6205943220433, None]"
O=C(O)CN1CCCC1=O,"[None, 110.800519147978, 85.6612535900275, 90.7917671739867, None, None, None, None, None, None, None, 81.5071440100287, None, 92.5331046490133, None, 96.7763205070011, None, 94.0127708709871, None]"
C#CC(CC)(CC)OC,"[None, None, 71.2379592249884, None, None, None, 73.4643611570031, 84.8410993269937, 131.114868005018, None, None, None, None, None, None, None, None, None, None, 94.6867155369977, None, None]"
C/C=C(\C)C(C)(C)CC,"[98.7040281550209, None, 95.0230603610403, 90.7992972820033, 73.5497023810373, None, 71.610072062012, 88.7285175820238, 84.7645432290087, None, None, None, 86.5755342030377, None, None, None, None, None, None, None, None, 96.0866881160301, None, 98.7975269960345, None, None]"
CC1=C[C@]2(C)C[C@]2(C)C1=O,"[109.370426136986, None, None, None, None, None, None, None, None, None, None, 87.609669034995, None, None, 111.030187442004, 97.4308123940252, None, None, 107.298391419009, None, 97.4634428620141, None, None]"
CC[C@@H]1OC[C@H](CO)O1,"[92.1666393929754, None, None, None, None, None, 98.2095510629852, None, None, 100.678798977993, None, None, None, None, None, 93.6406580339992, None, None, 94.0755217710071, None, 103.773045856993]"
Cc1ccccc(=O)c1C,"[93.5829272061093, None, None, None, None, None, None, None, None, None, 87.9096183371295, None, None, 105.595959502134, 107.656699058104, 106.314457307139, None, 81.734302268133, None, None]"
C[C@@H]1CO[C@](C)(CO)O1,"[None, None, None, None, None, None, 97.7784523800035, None, None, 101.785097345018, None, None, None, 94.2832272500177, None, 102.628469441029, None, None, 93.6751710290191, None, 104.735017154025]"
CC[C@H](C)OC(C)(C)O,"[90.2226165110325, None, None, None, 90.1881035160127, 89.0278393749815, None, 100.390144838009, 99.6365065290208, None, None, 99.0698659020246, None, None, 100.256485421025, None, None, None, None, None, None, None, None, 104.72309448302]"
C[C@@H]1OCC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.308190505009, None, None, None, 96.6345034730025, None, 98.5653486660143, None, None, 105.863905845028, None, 106.531575421019]"
C#CCc1cc(C=O)co1,"[None, 109.12067755501, 98.6544549440034, None, None, 104.896914476044, None, None, None, None, 131.896116710043, 77.7213822130274, None, 120.223821801049, 90.0927221480395, 117.988007234023]"
CCC(C)(C)C1C=CC=C1,"[88.5427749179934, 83.7674314279936, 85.7974230430048, None, 65.7102324439977, None, None, None, None, None, 99.4168783790403, None, None, None, None, None, None, None, None, None, None, 76.3741203900403, None, None, None, None]"
Cc1ccc(C)c(CO)c1,"[102.91210350899, None, None, None, 102.880728058998, None, 98.4731048429975, 83.8201421840032, None, None, 89.4520354590162, None, None, 110.934178564997, 110.769143697986, 89.6176978349903, None, None, 82.4860580499828, None, 103.533337418991, 110.621679083001]"
CCOCCc1cnc[nH]1,"[88.2396880710452, 86.7022910210031, 88.4957117430408, 76.343999958045, 113.989519886023, None, None, None, None, None, 101.234771952052, None, None, 94.3290354070804, None, 94.997960001068, None, None, None, 115.402670154058, 114.982866633048, 95.9756190230609]"
C#CCC/C=C/CCCC,"[None, 124.846680604006, 64.4345066470083, 100.093333081009, None, 99.7958938150108, 74.2399622810067, 87.895813138986, 88.8377041480335, 131.572949575038, 88.3319318940263, None, 85.2640403930316, None, 106.772538877017, 106.204643232024, 83.8703429040191, None, 97.4948183120419, None, 97.0586995570372, None, 100.223227444038, None, None]"
C/C=C/[C@H](CC)CCCC,"[101.264264874977, None, None, None, None, None, None, 87.1497049379792, 89.0654899150291, 86.5836918200171, None, None, 106.292494492017, 106.448116724016, None, 97.2356570950185, None, 99.8379369180116, None, None, 97.3573938410322, None, 97.0580720480388, None, 96.9526505360196, None, None, None, None]"
CC/C=C(\CC)CCCC,"[73.6908919059662, 97.4195172319823, None, 94.6164345289612, 75.2408391359766, 95.1943703179645, 74.0316292929976, 87.0718938219617, 89.212327021015, 100.362534442007, None, None, 82.0179363360232, None, 106.470707047995, 84.2725761730023, None, 99.9954416770063, None, None, 84.9007126820215, None, 96.8045584120012, None, 97.0480319040285, None, 99.7601258019941, None, None]"
CC(C)CCC/C=C/C=O,"[87.3931784300422, None, 85.5702647850076, 88.2905162999882, 71.1199875330365, 101.94134708598, None, 98.5032252750285, None, None, None, None, 94.9314440470219, None, None, None, 97.0185389810316, None, 96.9551605720133, None, 79.7174883420171, None, 106.589306249016, 111.476973850018, None]"
CCCCC/C=C/C(C)C,"[89.1897366969651, 87.0147905029988, 88.0464152989624, 74.0617497249573, 99.376717802999, None, 97.607142423008, 73.9487981049927, None, 100.068860229999, None, None, 97.0580720480032, None, 97.1672586140129, None, 97.4132421419982, None, 84.0096499020241, None, 106.350225320013, 106.535967984008, 81.6539811160147, None, None, None, None, None, None]"
C#CC(CC)(CC)OCC,"[None, 119.061675132916, 71.1005347539786, None, None, None, 73.4944815889984, 86.0201887379774, 86.6960159309832, 131.011956529028, None, None, None, None, None, None, None, None, None, None, 92.9209052110329, None, 101.210926610041, None, None]"
Cc1c(CCN)ncn1C,"[112.003453901044, None, 107.294626365019, 71.3477733000321, 87.0869540380306, None, None, None, 76.3559226290149, None, 86.5479238070361, None, None, 88.0526903890179, None, 91.564858262068, None, 98.6990080830335, None, 114.879327648024, 93.1455534330365, None, None]"
C#C[C@](C)(CC)OC(C)C,"[None, None, None, None, 92.1528341950103, None, 87.1252320870053, 85.1818367139895, None, 131.132438257009, 103.175029780004, None, None, 98.9349514670086, None, 100.33931660903, None, None, 94.4419870270092, None, None, None, None, None, None]"
CCc1cncnc1OC,"[78.7573995719799, 105.919126636996, None, None, None, None, None, 106.385365823996, 82.1195927939806, None, 100.897172110013, None, None, 86.9037214100295, None, 106.377208207017, 106.994677063027, None, None, None]"
Cc1cc(=O)n(N)cn1,"[102.574503667022, None, None, None, None, 78.1367931710487, None, None, None, 91.3289148780573, None, None, 114.77641617207, 87.1710402440324, None, 108.541486748046]"
O=c1[nH]nc2cnccn12,"[None, None, None, None, None, None, None, None, None, None, None, 88.9035925930455, 106.330772541027, 111.629458537025, 116.542854007033]"
C#C/C=N/O,"[None, 133.210120555989, None, 65.6016733870042, None, None, 81.6702963499914]"
COC(C)(C#N)OC,"[None, 75.3337104680275, None, None, None, None, None, None, None, None, 102.251336532018, None, None, None, None, None]"
CO/C=C/C(C)=C/O,"[None, 99.303299250006, None, None, 93.2139519140065, None, 110.271529060994, None, None, None, 107.409460512014, 100.788613053001, 87.6372794309966, None, None, 107.384987661005, 68.626266767019]"
CC1(C)CC(=O)N1N,"[88.8740996700129, None, None, None, None, None, 80.8865376090261, None, None, None, None, None, None, None, 100.212559791029, None, 80.8068439660133, None]"
CC[C@H](C)c1nccn1C,"[89.3491239830264, None, None, None, None, None, None, None, 79.8260473990284, None, 100.296018488032, None, None, 96.8698193480147, None, None, 100.058192577026, None, None, 115.140371392043, 118.480601799027, 93.3476113310257, None, None]"
CC/C=C/CCC(=O)OC,"[75.6047943560208, 99.5467727419977, None, 99.7613808200265, 71.3446357550044, 94.1640005400334, None, 101.471970354024, 94.181570791989, 100.364416969038, None, None, 83.5302330260217, None, 106.625701771031, 106.578011087045, 84.3052066410269, None, 92.5613425540133, None, 98.1756655770351, None, None]"
CC/C=C/COCCCC,"[75.6763303819829, 99.6572143259685, None, 96.1356338179779, 71.9520644669689, 85.2979258789461, 85.6104253609775, 88.3394620019716, 88.8998275389836, None, None, None, 83.5490582960098, None, 106.572991014986, 108.251577589993, 80.1071714309964, None, 93.413499776002, None, 98.2170811710019, None, 96.7775755249979, None, 100.205029683012, None, None]"
C=C(C)COC(C)(C)CO,"[None, 100.585300137015, 93.1857140090064, 72.6027913000381, 87.4898148160123, 87.3931784300066, None, 83.9312112770081, 97.3649239490132, 110.53194529605, None, 89.1401634860189, None, None, 80.5709005820383, None, None, None, None, None, None, None, 94.35915583904, None, 103.766770767044]"
CCC[C@H](CO)[C@H](C)CC,"[87.5851961840211, 84.5988808529989, None, None, 93.1819489550159, None, None, None, None, 98.8414526260306, None, None, 95.5307151420427, None, 94.2480867460351, None, None, 92.0624728990244, None, 101.987782752041, None, 98.7943894510424, None, None, 96.1337512910183, None, 99.4118583070173, None, None]"
CCOC(=O)[C@H](C)C(C)C,"[90.0111459779957, None, 99.581913246016, None, None, None, None, 87.6673998629919, None, 101.413612016993, None, None, 95.9800115860141, None, None, 99.5047296389968, None, None, 95.0745160990174, None, None, None, None, None, None]"
CC1=CO[C@](C)(CO)CC1,"[103.968828664962, None, None, None, None, None, 97.8374382259973, None, None, None, 87.079423930014, None, None, 109.522910824029, 101.945739649005, None, None, 93.5772796250166, None, 102.737656007003, 97.7495869660051, None, 83.7868842070158, None]"
CCCO/N=C(/C)CCC,"[90.1316277060126, 86.3446108909787, 65.6656793050031, 54.0172297380208, None, 98.7692890910345, None, 75.9718871209857, 89.7400620900024, 99.9540260830039, None, None, 97.726369133028, None, 94.7061683159843, None, 87.7972942260207, None, None, 86.1689083710299, None, 96.8033033940043, None, 100.232012570015, None, None]"
C/C=C/CCOCCCC,"[101.224104298972, None, 100.740294859981, 71.9319841790196, 87.2952870259683, 86.7794746279865, 85.6185829779926, 88.3620523259859, 88.8464892739756, 86.6727980980062, None, None, 106.289356947024, 106.829642196016, 85.2935333159929, None, 93.8289107340233, None, 93.4555428790029, None, 98.1612328700002, None, 96.7311398590082, None, 100.23013004302, None, None]"
C/C=C/[C@H](C)CC(=O)OC,"[101.527191146027, None, None, None, None, 94.3553907850139, None, 100.887131966002, 93.7460795459827, 86.9790224900178, None, None, 106.903688258007, 106.952006451028, None, 100.614793060012, None, None, 92.9930687460291, None, 98.1888432660018, None, None]"
C/C=C/CCCC(=O)OC,"[101.506483348972, None, 100.461680863971, 74.9785403739611, 86.108667506968, 94.6358873079834, None, 100.988160914997, 93.2779578319875, 86.7048010569967, None, None, 106.458156867991, 106.555420762995, 84.757013120992, None, 97.8117103569909, None, 92.6435462330198, None, 98.114169695012, None, None]"
C=CC[C@H](C)[C@H](CC)OC,"[None, 98.5791538640151, None, None, None, None, 87.736425852996, None, 83.5873363449845, 109.133855244012, None, 104.831653540031, 84.6446890100259, None, None, 99.8260142470417, None, None, None, 95.327402226021, None, 99.1050064060429, None, None, 93.9770028580418, None, None]"
C=CCCCOCCCC,"[None, 99.0861811359835, 75.3820286609768, 85.9329649870192, 86.820890221989, 87.0467934619894, 85.5476744609933, 88.3438545649962, 88.9142602459829, 109.539853567022, None, 105.88775118704, 83.8722254310143, None, 98.5848014450365, None, 93.0589571910411, None, 93.4003220870353, None, 98.2653993640225, None, 96.7976558130186, None, 100.233895097011, None, None]"
C[C@@H]1CC[C@](C)(CO)OC1,"[None, None, None, None, None, None, 96.0923356970159, None, None, None, 100.472348517015, None, None, None, 96.8039309030384, None, 97.999963057015, None, 101.914364199013, None, None, 91.3565252740233, None, 103.90984281904, 93.5910848230174, None]"
C/C=C/COCCCCC,"[101.714188828019, None, None, 70.4604755740252, 85.3945622649875, 85.4773934529924, 88.6632566460102, 87.2375561980071, 89.3428488930065, 86.9922001790202, None, None, 106.424271382041, 108.419750002032, 80.1542346060202, None, 93.4611904600243, None, 98.1555852890144, None, 97.0379917600182, None, 96.8302862810432, None, 100.091450554014, None, None]"
CCC[C@H](C)OC(=O)CC,"[89.3384563300176, 89.1527136659872, None, None, None, 102.387505985031, None, 92.7295149659811, 86.7625318850293, 100.169261670031, None, None, 97.2576199100344, None, 98.4417293930054, None, None, 101.690343486007, None, None, 91.9200283560273, None, 100.504978985004, None, None]"
O=C1OCCCCC1(O)O,"[None, None, None, None, None, None, None, 96.980888440984, None, None, 96.8453464970409, None, 97.8336731719711, None, 98.0771466639985, None, 98.9236563050014, None, None, None]"
CC[C@H](C)NN(C)C,"[89.4363477340202, None, None, None, 60.4950051450384, 62.7584301080309, None, 97.2664050360122, None, None, 97.3090756480115, None, None, 100.273428164018, None, None, 77.8123710180117, 93.4367176090147, None, None, None, None, None]"
CCCCC(=O)NCC,"[89.1702839180142, 87.6730474439777, 85.1027705800108, 87.523700301998, None, 98.2415540220114, None, 83.6588723710179, 98.1242098390223, None, None, 97.0066163100261, None, 97.6240851660009, None, 92.1327539070253, None, None, None, None, None, None, None]"
CCCCNN(C)C,"[89.1502036298865, 87.4245538798917, 80.6863622378895, 64.2575491088843, 61.2222880759143, 63.5767018438912, None, 100.159849034912, None, None, 97.0348542149191, None, 97.3379410619386, None, 90.5357435019197, None, 78.48443315692, 92.8085810999242, None, None, None, None, None]"
CCOC1(C)CCNCC1,"[85.7541249220071, 85.9856757429932, 85.2238798169904, 86.7380590340198, None, None, None, None, None, None, 101.339565955001, None, None, 92.1496966500182, None, 100.065095176009, None, None, None, None, None, None, 95.9887967120276, None, None, None, None]"
CCC1(OC)CCNCC1,"[88.877237215005, 84.8398443089612, 85.3838946119787, 84.9735037260161, None, None, None, None, None, None, 99.1018688610152, None, None, 96.0797855170119, None, 93.6607383219842, None, None, None, None, None, None, 97.1038802049945, None, None, None, None]"
N[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, 99.6867072490011, None, None, 97.6579706519867, None, 98.0507912859937, None, 90.2677971589898, None, 94.361665874998, 95.7478332559939, None]"
COc1cnc(N)cn1,"[65.8658546760328, 103.699627304, None, None, None, 106.684060107991, None, None, None, 97.0166564540364, None, None, 107.352984702014, 91.3333074410105, None, 106.443096651993]"
CN(C=O)CCC#N,"[97.5556866849239, 96.4293080299855, None, 98.6023716970278, 77.1503490230066, None, None, 93.5678669900046, None, None, 95.5018497280086, 95.1780550840057, None, 94.0855619150174, None]"
O=CC(=O)c1ccncc1,"[None, None, None, None, None, None, None, None, None, None, 82.1308879560234, 111.417988004024, None, None, None]"
CN(C)c1cncc(N)n1,"[75.8501503750077, None, 97.8694411849878, None, None, None, None, 106.93067114501, None, None, 90.4058491390336, None, None, None, None, None, 105.329268177023, 107.005344716, 95.1291093820222, None]"
CCOc1cncc(N)n1,"[89.3936771220209, 73.3150140149878, 104.724349500981, None, None, None, None, 107.966688504034, None, None, 101.472597863022, None, None, 95.4660817149919, None, 108.874694026989, 107.40318542203, 94.5323483229951, None]"
Nc1ncnc(N)c1O,"[107.838676668036, None, None, None, None, None, None, 113.038216242, None, 89.5229439760155, None, 106.511495133034, None, None, 70.2791254730193]"
CCCC/C=C/OC,"[89.0033665239719, 87.7420734339818, 74.0924976660223, None, None, 99.9314357589896, 62.5582547370369, 100.125963549033, None, None, 96.8691918390163, None, 97.472855497026, None, 84.4551812920406, None, 107.55253256401, 108.347586467036, None, None, None]"
C=CC[C@H](OC)C(=O)OC,"[None, 100.691349158033, None, None, 86.5887118919688, None, None, 98.8941633820045, None, 109.514753207014, None, 106.482002210037, 86.1193351600124, None, None, 96.3834998730298, None, None, 98.3156000840385, None, None]"
CCOC(=O)N1CCCO1,"[91.3414650581683, 93.1317482351427, 99.0184101641189, None, 76.2134780861248, None, None, None, None, None, 101.519033529155, None, None, 96.2705482531366, None, 92.9278078101582, None, 99.706160028166, None, 95.2521011461398, None]"
CCc1ncoc1CC,"[79.4608371610231, 108.899794386961, None, None, None, None, 112.041731949912, 76.0333830029731, None, 100.444738121013, None, None, 87.4483992220098, None, 116.421117261019, 84.4489062020208, None, 100.74280489601, None, None]"
C[C@@H]1[C@@H](C=O)N1C(C)(C)C,"[None, None, None, None, None, 74.2129793939678, 78.5503216020034, None, None, None, 96.9683382610157, None, None, None, None, 90.3173703700073, None, None, None, None, None, None, None, None, None]"
CC(=O)C[C@H](O)C(=O)O,"[89.9822805640329, None, 88.7122023480293, None, None, None, None, 114.542982824017, 95.2075480070382, None, None, 90.1397853230276, None, None, 112.351721396021, None]"
C1=C2CCCCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.425019420026, 84.9069877720057, None, 98.3519956060179, None, 96.3151013920241, None, 96.950140500026, None, 96.2536055100011, None, 98.233396405032, None, None]"
O=C1C=CC=N1,"[None, None, None, None, None, None, 117.703745657027, 115.257715575032, 107.073743197042]"
CNC(=O)[C@H](C)NC=O,"[101.138763075009, 102.011000585018, None, None, None, None, 99.8435844989974, None, 92.2582557070295, None, None, 110.367537938037, None, 101.232889425021, None, None, 109.993542574018, 96.0603327380253]"
CCC#CCC(C)C,"[78.6513505509623, 123.499418780983, None, 124.610109710997, 76.1833576539868, 89.3930496130225, None, 101.118055278026, None, None, 87.2394387250023, None, None, None, 96.1488115070159, None, None, None, None, None, None]"
Cc1cc(CCN)n[nH]1,"[110.779811350994, None, None, 106.876705371004, 72.398850875018, 86.8698359240438, None, None, None, 89.4947060710155, None, None, 118.687052260041, 88.8847673230216, None, 91.1789402270079, None, 97.9127393060212, None, 102.418881435023]"
C=C(C)C(=O)n1ccnc1,"[None, 98.3839985650085, 94.0987396040198, None, 80.9524260540025, None, None, None, None, None, 108.220202140036, None, 86.9777674720209, None, None, 115.814943567016, 116.010726375021, 111.51462439003]"
C[C@@H]1COCO[C@]1(C)CO,"[None, None, None, None, None, None, None, None, 95.6072712399921, None, 100.513136602019, None, None, None, 94.3139751910114, None, 93.2892529939947, None, 101.32199570301, None, None, 91.3897832510106, None, 102.716320700985]"
CC(C)C/C=C/CC(C)C,"[88.1675245360134, None, 72.7546484780114, 100.372574586017, None, None, None, None, None, None, None, None, 95.4805144220268, None, None, None, 84.6980272750339, None, 106.123694571015, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1OCOC[C@]1(C)CO,"[None, None, None, None, None, None, None, None, 94.9157563220259, None, 100.188086940019, None, None, None, 94.5348583590244, None, 94.992939929045, None, 102.262631694025, None, None, 93.4316975370274, None, 106.756223643023]"
C=CO[C@H](COCC)OC,"[None, 98.9217737780062, None, None, 85.8099732230088, 89.1062779999618, 87.8004317709771, None, 81.9815408139724, 113.32687038202, None, 106.369678099, None, 93.7774549960105, None, 93.8828765079941, None, 101.131232966992, None, None, 96.7706729260154, None, None]"
CC1(C)OCOC[C@]1(C)O,"[84.7789759359722, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.8213806260066, None, 95.3562676400194, None, 100.387007293016, None, None, 106.535967984008]"
CCOCC(=O)OC(C)C,"[89.7287669279953, 87.5575857879838, 79.9421365640207, 87.5795486029997, None, 100.798653197012, None, 89.0121516500211, None, 101.548526452009, None, None, 95.6838273380128, None, 85.5595971319632, None, 97.0907025159921, None, None, None, None, None, None]"
CC(C)(C)C1OCOCO1,"[88.3865251770311, None, None, 86.3320607110104, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7921370490169, None, None, None, None]"
N=C(N)C1CC1,"[None, 97.9403497020228, 104.299525908019, None, None, None, 95.7133202610454, 100.531334363044, None, None, None, None, None, None]"
CCCC(=O)[C@H](C)O,"[89.7287669279953, 82.6975285830196, 86.5259609920202, None, None, None, None, 100.375084622047, None, None, 97.8901489820425, None, 89.9176471370178, None, None, 101.030204018033, None, None, 105.14289800403]"
O=C1C[C@@H]2CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 92.8531342390257, None, None, 84.6145685780306, None, 112.235632231028, 112.915851987023, None]"
CCOC(=O)C[C@H](O)CC,"[90.5031130340021, 94.4859126569697, 104.126333423992, None, 96.8001658489766, None, None, None, 90.9342117169837, 101.562959159008, None, None, 96.3138463739917, None, 97.2664050360122, None, None, 107.350474666021, 98.542758342, None, 102.056181233011, None, None]"
CCOCOC(=O)CC,"[89.0767850769649, 85.1077906519624, 88.6990246589912, 95.5137723990141, 98.0175333090063, None, 93.2239920579811, 86.8001824250056, 101.539113816997, None, None, 94.8573979850305, None, 96.1168085479897, None, 91.8710826539726, None, 100.588437681972, None, None]"
CC(=O)/C=N/OC(C)=O,"[None, None, 92.9221602289941, None, 55.5577643329836, 71.2749822560019, 94.9414841910322, None, 94.3560182940123, None, None, 104.927662417002, 97.2306370230312, None, None]"
CC(C)=CCC[C@H](C)C#N,"[98.6431597819605, None, None, 100.800535724007, 76.970253939962, None, None, None, None, 87.6121790709887, None, None, None, None, None, 106.345832756989, 84.8367067640048, None, 99.2210955709995, None, None, None, None, None]"
Cc1ccnc(C(N)=O)c1,"[103.581028103014, None, None, None, None, 99.9107279620062, 108.020654278005, None, None, None, 90.9109938840424, None, None, 112.568839510008, 106.697237797029, 119.429395407022, None, 114.214795617025]"
CCC/C(C#N)=N/O,"[90.6311248699642, 76.1042915199724, None, None, None, None, 66.4067674339869, 100.813085904011, None, None, 97.7188390250114, None, 84.4564363100018, None, 83.1901231479887]"
COCCNC[C@H](C)O,"[87.6272392869863, 87.0819339660076, 80.9072454059739, 85.1862292770141, 88.5195570850163, None, None, None, 95.6078987489905, None, None, 94.9722321319903, None, 89.2342898359953, None, 95.5972310960174, None, None, None, 101.429299742024, None, None, 106.738025881997]"
COCCNCCCO,"[86.1557306820275, 87.1107993800061, 81.478906104993, 85.8727241229573, 87.6479470840054, 84.8643171600064, 89.7839877200342, 98.8765931300132, 95.7572458910058, None, None, 94.8868909080631, None, 92.0882007680308, None, 96.7562402189805, 91.0427707740307, None, 99.5580679040048, None, 92.3166140439178, None, 105.473595247015]"
N#CC1=C(C#N)CCC1,"[None, None, None, None, None, None, None, None, None, 81.5924852340273, None, 95.8695700020432, None, None, None]"
CC/C=N/N=C(N)N,"[72.5187050939651, 97.1239604929795, None, 65.9273505579845, None, 108.753584790009, None, 100.450385701999, None, None, 80.5037571190295, None, 101.832160520006, None, None, None, None]"
C=CCC(=C)C(=O)OCC,"[None, 86.952667112013, 89.1112980719848, None, 101.623200022999, None, 100.182439358998, 94.8385727150067, 89.9672203480353, 109.470827577018, None, 106.69284523404, 78.0307441500311, None, 110.28533425903, None, 96.2416828390312, None, 101.55417403303, None, None]"
CCc1ccc(CC)nc1,"[78.6055423939709, 102.31847999492, None, None, None, 97.9641950439983, 79.8185172909761, None, None, None, 100.123453513004, None, None, 87.084444002037, None, 109.939576800011, 111.488269012025, None, None, 100.260250475015, None, None, 105.006101042018]"
NC[C@H](O)C1CC1,"[90.147942940007, None, None, None, None, None, None, 99.4877868960039, None, 93.304313210028, None, None, 105.178038508012, 105.514383332019, None, None, None, None]"
OC[C@H]1COC[C@@H](CO)O1,"[96.8472290240361, None, None, None, None, None, None, 96.8152260649742, None, None, 104.393652258031, 93.8515010580376, None, None, 95.9091030690504, None, 95.8927878350203, None, None, 93.8232631530376, None, 104.448245541036]"
CCC[C@H](O)C(C)=O,"[89.9703578929917, 88.9619509299695, None, None, None, 88.7002796769881, None, 100.138513729002, None, None, 97.7797073980004, None, 97.974862697007, None, None, 105.87896606099, 95.1052640400111, None, None]"
C=C(OC)[C@H](O)CCC,"[None, 102.108891989021, 62.9096597770058, None, None, None, 89.0679999509871, 89.1602437740039, 118.876559978027, None, 97.8826188740259, None, None, None, 110.919118349035, 98.4530245550125, None, 97.1352556550223, None, 100.183066868032, None, None]"
C=C=C[C@@H]1CCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 89.7174717659881, None, None, None, 95.1611123410128, None, 94.5593312101053, None, 94.9772522040133, None, None, 100.236405133004, None, None]"
C[C@]1(C=O)C=CC(=O)CC1,"[None, None, None, None, None, None, None, None, None, None, 99.9320632680237, None, None, 86.8208902220247, 106.341440194, 110.653054533029, 89.6948814420095, None, 96.4475057910109, None]"
C#C[C@@H]1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 131.310650813023, None, 98.7805842530059, None, 97.0091263460197, None, 89.278215466027, None, 91.2391810909985, None]"
CC(C)=C=CC(N)=O,"[None, None, None, None, None, 101.675283270045, None, 90.3324305860406, None, None, None, None, None, None, None, None]"
CO[C@H](C)C[C@H](O)C#N,"[88.7423227800246, None, None, None, None, None, None, None, 96.3464768420163, None, None, None, 100.513764111017, None, None, 99.8096990130116, None, None, 110.602226304015]"
C=CCC(=O)CC(C)C,"[None, 93.6368929800087, 69.2318129519883, None, 83.9895696140034, 81.2191173790069, 88.286751245962, None, 109.571856526012, None, 106.54538061902, 80.6148262119988, None, 90.2533644519906, None, 94.9188938670179, None, None, None, None, None, None]"
CC(C)C[C@H](O)C#N,"[87.8041968250389, None, 88.443628495994, None, None, None, None, None, None, None, 93.9104869040314, None, None, None, 98.9230287960387, None, None, 105.602234592011]"
C/C=C/[C@H](CC)OO,"[102.15721018197, None, None, None, None, None, 45.0852666319928, 87.0605986599902, None, None, 106.493924881007, 108.01249666099, None, 97.8142203929846, None, 100.265898056001, None, None, None]"
CC[C@](C)(O)C#CC(C)C,"[None, None, None, None, None, None, 121.812674589033, 77.4634760140365, None, 99.3522449520251, None, None, 98.7084207180455, None, 101.532838727048, None, None, 105.398921676025, 84.7752108820174, None, None, None, None, None, None]"
CC(=O)/C=C/C1CC1,"[None, None, 96.3891474539799, None, 109.003333371985, None, None, None, 94.6823229740088, None, None, 109.349718340002, 107.260113370035, 89.6898613700222, None, None, None, None]"
OC#CCCO,"[126.340779532979, None, 119.303266097984, 76.7650584969806, None, 70.5288740549951, 89.4225425360193, None, 94.1847083370167, None, 104.587552539005]"
C=CC1=CC(=O)O[C@@H]1C,"[None, 120.445332478025, None, None, None, None, None, None, None, 108.811943127005, None, 97.8161029200155, 117.694333022015, None, 101.407336927009, None, None]"
CCCCC1=CC(=O)OC1,"[89.093100310995, 88.6287436509903, 76.4782868839913, 107.890132405978, None, None, None, None, None, None, 100.380732202997, None, None, 96.7317673680066, None, 97.959802481045, None, 85.0431572250186, None, 118.408438263996, None, None]"
C=CC1=CC(=O)OC1,"[None, 121.057153753014, None, None, None, None, None, None, 109.595701868023, None, 98.9431090840236, 118.045110553021, 81.3985849530175, None]"
C=C(C)CON,"[None, 100.090823045015, None, 44.7583344430335, 55.9104243910206, 110.631091718013, None, 88.9424981510186, None, None, 81.537264442024, None, 82.4101294610318, None]"
CCOC(CON)OCC,"[None, None, 86.8202627130262, None, None, 57.7345930539808, None, None, None, None, None, None, None, None, 94.5304657960355, 94.9910574020141, None, 81.7951706410149, None, None, None, None, None, None]"
CCOCCON,"[None, 85.3004359150111, 85.0808077650306, None, 56.9753071640073, 55.081485002009, 101.367176351039, None, None, 93.8082029370042, None, 92.8092086090296, None, 94.0265760689879, None, 82.5795568910321, None]"
COCCON,"[83.8992083180176, 84.8285491470254, None, 56.8774157600048, 55.2703652110315, None, None, None, 92.8154836990137, None, 93.900446760021, None, 82.5343762430391, None]"
CC(C)OCCON,"[85.781735317973, None, 85.1209683410362, 85.3920522290295, None, 57.084493730017, 56.818429914011, None, None, None, 93.2076768240223, None, None, None, 91.8585324740043, None, 94.150822851031, None, 82.4967257030272, None]"
COCCOCCON,"[85.0902204000425, 85.4591956920383, None, 85.0525698600305, 84.460201364028, None, 56.8956135210302, 55.5188587750462, 95.5131448900157, None, None, 94.8843808720337, None, 95.0883212970539, None, 93.0194241240696, None, 93.8684438010305, None, 82.6134423770178, None]"
C[C@H](CN)N1CCCCC1,"[None, None, 87.5481731530076, None, None, None, None, None, None, None, 100.048152433016, None, None, None, 89.8285408590287, None, 99.9477509930197, None, 91.3571527830217, None, 98.6877129210264, None, 97.5701193920301, None, None, None, None, None]"
CC(=O)CN1CCCC1,"[85.1523437909926, None, None, 71.9972451149975, None, None, None, None, None, 94.0184184520085, None, None, 77.9435203990016, None, 90.0161660500187, None, 96.082923062004, None, None, None, None, None]"
C1C[C@@H]2CCNC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 95.0042350910165, None, 95.7415581660098, None, None, 97.7094263899995, None, 90.8287902050002, None, 94.4978353280109, 90.3581584550113, None, None, 96.0195446530213, None]"
CC1=C(C)CNCC1,"[98.4505145189832, None, 99.5197898549945, None, None, None, None, None, 86.6345200490315, None, None, 86.7123311650491, None, None, 75.8645830820426, None, 93.4047146500242, 90.9003262310336, None, 84.1414267919767, None]"
CC1(C)CCCCNC1,"[84.4244333509756, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.327402226021, None, 93.8270282070281, None, 94.2041611160033, None, 87.9987246150115, None, 92.870704491017, 90.4504022780281, None]"
CC1(C)CCCNCC1,"[83.296799677969, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.1934934629946, None, 92.6805692639977, None, 87.9077358099915, None, 93.1148054920071, 86.3709662690192, None, 95.4001932700155, None]"
CC1(C)CCCCN1,"[80.0789335259606, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.2296313510058, None, 96.7317673680066, None, 98.1210722940302, None, 89.5430242640005, None, 94.9483867900148]"
CC1=CC[C@@H]2C[C@@H]2C1,"[100.82375355702, None, None, None, None, None, None, None, None, 87.8776153779962, None, None, 108.303660837004, 81.3144987470157, None, None, 107.194224925023, None, None, 83.2566391019991, None]"
N[C@@H]1CO1,"[None, None, None, None, 100.531961872007, None, None, 103.657584201017, None]"
CC(=O)O[C@H](C)C=C(C)C,"[92.711317205027, None, 100.947372829993, None, None, None, None, None, None, 97.3034280670257, None, None, None, 101.057186905037, None, None, 108.340683868017, 87.741445925019, None, None, None, None, None]"
CC1(C)CC(O)C1,"[89.0642348969966, None, None, None, 97.3184882829877, None, None, 99.8053064500227, None, None, None, None, None, None, None, 93.2559950170073, None, None, None]"
CC1(C)N=NC1(C)C,"[76.6433217510026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1[nH]c(=O)cc1N,"[None, None, None, None, None, None, 113.306790093999, None, None, None, None, 81.0609851110137, 119.814685933012, None, None]"
C/N=N/OC,"[None, None, None, None, 86.0157961750241, None, None, None, None, None]"
CC1=CCC(C)(C)C1,"[105.321738068971, None, None, None, 84.7745833729833, None, None, None, 86.8817585950137, None, None, 112.274537789002, 84.3290519830024, None, None, None, None, None, None, None, None, None]"
Cc1[nH]nc(N)c1C(N)=O,"[115.609120615036, None, None, None, 111.129333864004, None, 113.051393931002, 98.9274213589919, None, None, 88.565365241972, None, None, 94.645299943031, None, None, None, None]"
CC(C)[C@H](N)C1CC1,"[87.2764617560159, None, None, None, None, None, None, None, None, None, None, 94.5461535209959, None, None, None, None, 98.8000370319925, None, 104.449500558997, None, None, None, None]"
C/C(=N\O)[C@@H]1CC1(C)C,"[96.641406071985, None, 62.9429177539932, None, None, None, 97.0335991969936, None, None, 89.5681246240085, None, None, 82.403854371012, None, 107.270781023008, None, None, None, None, None, None, None]"
CC(C)/C(=N\O)C1CC1,"[75.6662902380082, None, 93.2446998550002, None, 61.3904604879891, 105.135995404976, None, None, None, None, None, None, 86.8459905820326, None, None, None, 81.483926177016, 95.1498171790056, None, None, None, None]"
CC(C)(C)/C(=N/O)C1CC1,"[71.3615784979973, None, None, 87.5343679549711, None, 57.7000800589966, 99.2825914529869, None, None, None, 97.7916300690059, None, None, None, None, None, None, None, None, 77.2061973240083, 99.9427309209967, None, None, None, None]"
CC(C)CC(=O)C1CC1,"[88.0746532039625, None, 81.2963009859904, 84.7206175989769, None, 94.9414841909609, None, None, None, None, None, None, 94.7143259329994, None, None, None, None, None, 104.061699997013, None, None, None, None]"
C[C@H](N)[C@@H]1CC1(C)C,"[None, None, None, None, None, 94.696128171974, None, None, 100.779827926988, None, None, None, 99.4030731810038, None, None, 107.11453128201, None, None, None, None, None, None, None]"
CN(C)CCCON,"[77.8713568640054, None, 78.9205519120317, 80.4228084580555, None, 57.4603716210311, 56.3678784519714, 91.1318770520197, None, None, None, None, None, 91.3740955260502, None, 97.3247633730432, None, 94.4394769910512, None, 82.2833726430308, None]"
Cc1cc(CO)nc(C)n1,"[100.643658474011, None, None, 97.2858578149988, None, None, None, None, None, None, 92.0907108039888, None, None, 113.780559389016, 77.920930075023, None, None, None, None, None]"
C[C@@H]1N=C(N)NC1=O,"[None, None, None, 111.663344023011, None, None, None, None, 101.407336927009, None, None, None, 96.1707743220318, None, 98.9556592640276]"
CCN(CC)/C(N)=N/O,"[79.4991152099621, None, None, None, 96.4418582099895, 104.14766873001, None, 65.6813670299992, 99.4457437930031, None, None, 88.8389591659946, None, None, None, None, None, None, 82.0009935930303, None, 77.4659860499945]"
CCCCN(C)/C(N)=N/O,"[88.8427242199851, 87.3210148949747, 78.838975741988, None, None, 97.005988800992, 104.593827629025, None, 65.3996154889972, 100.14165127403, None, None, None, None, 96.7462000750058, None, 90.0161660499831, None, 89.1433010310466, None, None, 82.1057875960154, None, 77.7948007660204]"
C[C@H](C=O)COC=O,"[None, None, None, None, 94.6691452850064, 100.262133002011, None, 100.894662074019, None, None, None, None, 98.119189767035, None, 98.6682601420398]"
CCC(=O)OC[C@H](C)C=O,"[86.8265378029747, 94.2493417639962, None, 100.720842080994, 94.6189445650262, None, None, None, None, 100.691976667031, None, None, 91.5121475060227, None, 97.7884925240138, None, None, 100.707664392027, None, None, 88.0872033840378]"
NC(=O)C[C@@H]1CO1,"[102.187330614001, None, 84.5047545029868, None, None, None, None, 112.645395607993, None, 91.0628510620157, None, None, 103.097846173021, None]"
CO/C=C1/C=CCCC1,"[51.1940667470146, 100.386379784018, None, None, None, None, None, None, None, 95.5294601240102, None, None, 107.474721448028, 108.836415978014, 108.732876993026, 79.5079003360112, None, 97.5431365050269, None, 85.5219465920226, None]"
O=C1C[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 93.0495445560292, None, None, 93.8577761480218, None, 94.5022278910355, None, 95.6970050270152, None, 94.6095319300143, None, None]"
C1=C2C[C@@H]2CCCC1,"[None, None, None, None, None, None, None, None, None, 105.362526154046, 96.0521751210459, None, None, 96.6414060720207, None, 96.1983847180335, None, 96.638896036027, None, 86.3264131300246, None]"
COC(=O)C(C)(C)N=C=O,"[None, 100.176164268978, None, None, 73.5252295299921, None, 83.4197914420509, None, None, 98.7975269958918, None, None, None, None, None, None, None, None]"
C=CN1N=C(C)CCC1=O,"[None, 101.678420815002, None, None, 100.386379783982, None, None, None, None, None, 112.251947465023, None, 111.616908357021, 87.02671317404, None, None, 83.2246361430442, None, 91.5774084420363, None]"
CCc1ccnnc1,"[79.4081264050135, 102.034218417995, None, None, None, None, None, None, 100.348101735008, None, None, 87.0706388040362, None, 110.500569846022, 107.637873788008, 106.925651072952]"
CC(=O)CC[C@H](C)C(=O)O,"[84.2562609390078, None, 83.2541290659697, 83.6356545380052, None, None, None, None, 109.815957527002, 94.7513489640129, None, None, 90.4660900030242, None, 95.8294094260376, None, None, None, None, None, 111.882972173027]"
CC1=C(C)OC(=O)[C@H](C)C1,"[103.246565806038, None, 105.355623554992, None, None, None, None, None, None, None, 85.8438587090302, None, None, 87.855652563016, None, None, None, 100.998828568041, None, None, 83.7661764100324, None]"
CC1(C/C=N/O)CC1,"[97.1616110329914, 81.4274503669803, None, None, 62.5933952410196, None, None, None, None, None, None, None, None, 104.538606837022, 82.3624387770095, None, None, None, None]"
O[C@@H]1C=C[C@H](O)[C@H]2C=C[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 103.738532862008, None, 108.367666755021, 108.389629570001, None, 103.724727664008, None, 110.274666606021, 110.731493158009, None]"
OC1(C2CC2)CC1,"[None, 102.670512543994, None, None, None, None, None, None, 92.7119447140255, 103.671389399, None, None, None, None, None, None, None, None]"
C=NN1CCCCCC1,"[None, 59.9051466849938, None, None, None, None, None, None, None, 100.619813131999, None, 91.6652597019929, None, 94.8674381290052, None, 95.8156042280011, None, None, None, None, None, None, None]"
CCCN(CCC)NCC,"[88.9494007500011, 82.5450438959765, 62.6875215909959, None, None, None, 60.0224908679829, 64.5349080869688, 82.0900998709837, 99.9000603089618, None, None, 96.9338252659958, None, 91.0333581389831, None, None, None, None, None, None, None, None, 84.0460454240035, 89.8599163089852, None, 100.261505493012, None, None]"
C=NN(CCC)CCC,"[None, 57.1026914909711, 72.127766986989, 78.894824042954, 88.4718664009584, None, None, None, 99.7005124470019, None, 88.0577104610053, None, 96.1299862369921, None, 100.107765788008, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@H](O)C(=O)C=O,"[None, None, None, None, None, None, 74.84613597501, None, 100.887759475036, None, None, None, 111.251070610053, None, 108.705894106023, 85.4704908540098]"
COc1cc(C(C)=O)on1,"[76.0315004760135, 109.065456762935, None, None, 102.206783392988, None, None, None, None, None, None, None, None, 122.012849959991, 94.2631469619971, None, None]"
NCCCN1CCC1,"[86.3527685080294, 80.8859100999921, 81.1381687179972, 81.1915069830052, None, None, None, None, 97.9026991620109, None, 90.2408142720222, None, 97.1967515370097, None, 90.3675710900232, None, 92.7659104879962, None, 100.861404096996, None, None, None]"
COC1CCC(C#N)CC1,"[85.3512641440254, 90.3380781669907, None, None, None, None, None, None, None, None, 94.9370916280077, None, None, 93.3018031740343, None, None, None, None, 88.7736982300167, None, None, None, None]"
CC1(C)CC(C)(C)C1O,"[None, None, None, None, None, None, None, 97.6692658139938, None, None, None, None, None, None, None, 99.262511165002, None, None, None, None, None, None, None, 93.2698002150081, None]"
C=CCOC(C)(C)CC,"[None, 94.4043364869973, 70.1341708939929, 84.8423543449549, 85.0017416309805, None, 82.8525233059849, 89.2995507719732, 109.585034215015, None, 106.823994614994, 78.185111363998, None, None, None, None, None, None, None, 96.1099059490072, None, 99.0453930510151, None, None]"
CC1(C)C=CC(=O)OC1,"[71.6797255610144, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.191336726002, 113.163090533005, None, None]"
COC=C=O,"[51.2555626289664, None, None, None, None, None, None, 90.2106938399913]"
COC(=O)C(=O)C=C(C)C,"[None, None, None, 78.4216822570071, None, 98.9136161609911, None, None, None, None, None, None, 105.865788372024, 83.9883145960423, None, None, None, None, None]"
O=C(O)C(=O)c1ccoc1,"[None, 111.660833987017, 85.2150946910839, None, None, None, None, None, None, None, None, 121.159437720077, 119.053517516043, 121.381575906016]"
NC1=CC(=O)CC1=O,"[119.579370058036, None, None, None, None, None, None, None, 99.0817885730302, None, 115.863889269035, 92.0147822150378, None]"
C#CC#CC(C)(C)OCC,"[None, 161.602392769984, None, None, 68.3865583289822, None, 68.9582190279657, 87.262029048981, 87.2174759100221, 132.686778050008, None, None, None, None, None, None, 93.3281585520035, None, 101.297522852, None, None]"
CC[C@H](C)C(OC)OC,"[89.2625277409596, None, None, None, 87.5199352480076, None, None, None, 99.4375861760237, None, None, 96.9846534950102, None, None, 100.316726285016, None, None, 93.3639265650202, None, None, None, None, None, None]"
CC[C@H](N)C(C)C,"[88.4417459690344, None, None, None, 87.68057755203, None, 98.7642690190115, None, None, 96.321376482044, None, None, 98.7473262760542, None, 94.9044611600187, None, None, None, None, None, None]"
CO[C@@H]1CCCN(C)C1,"[84.3918028830223, None, None, None, None, None, 81.7750903529943, None, None, 94.595099223015, None, None, None, 98.7692890910345, None, 98.3890186370315, None, 91.1927454250087, None, 91.775701286035, None, None, 91.7079303140278, None]"
C=C1CC=CCC1=C,"[None, None, None, None, None, None, None, None, 110.302904511021, None, 75.8313251050196, None, 108.353234048021, None, None, None, None, None]"
CCc1cocn1,"[80.2019252900068, 109.246806863941, None, None, None, None, None, 100.867051678017, None, None, None, None, 119.711774456951, 116.845313345019]"
N/C=C1/C=CC=N1,"[118.121039142044, None, None, None, None, None, None, 89.9967132710322, None, None, 115.876439449039, 116.216549327037, 110.14414473403]"
CO[C@H](C)OCCCN,"[81.4243128219882, None, None, None, 83.8025719319762, 85.4052299179605, None, 86.5127833030178, 94.8178649179876, None, None, None, 102.209293429017, None, None, 93.0231891779887, None, 98.8709455489918, None, 89.4633306209877, None, 98.5364832520159, None]"
CN(C=O)[C@@H]1C=CC(=O)O1,"[96.9972036750142, 95.3744654009735, None, None, None, None, None, None, None, None, 94.591961678023, None, None, 93.5892022959865, None, 115.152294063048, 117.571341258005]"
CCN1C=CN(CC)C1,"[79.3315703070284, 52.109602377986, None, None, None, None, None, None, None, 99.5750106470334, None, None, 88.4109980280407, None, 97.8311631360131, None, None, None, None, None, None, 80.3958255710166, None]"
CC[C@H](C=O)[C@H](C)O,"[89.1483211029983, None, None, None, None, None, None, 99.6170537500342, None, None, 96.2485854380137, None, None, 87.8311797120421, None, 100.376967149042, None, None, 104.078015231043]"
CC(C)=Cc1ccn[nH]1,"[97.4075945609768, None, None, 123.339403985995, None, None, None, None, None, 83.3306851640261, None, None, None, None, None, 103.557182761038, 117.219308709037, 115.256460557035, 100.31107870403]"
CC1(C)CO[C@H](CO)CO1,"[86.3421008550207, None, None, None, None, None, 97.1007426600024, None, None, None, None, None, None, None, None, None, 96.6206982750373, None, None, 93.5854372420316, None, 104.308938543031, 94.1765507200373, None]"
CCCCC[C@H](C)C#N,"[89.3710867979709, 87.0449109349584, 88.1945074230166, 90.3167428609732, None, None, None, None, 100.207539719006, None, None, 96.7813405789884, None, 96.5924603700016, None, 97.4653253890094, None, 98.7165783349892, None, None, 102.091321736994, None, None]"
CC1(C)C(=O)N=C(N)N1O,"[76.5742957610342, None, None, None, None, None, 118.379572849997, None, 61.3176694439945, None, None, None, None, None, None, None, 109.308930254998, None, 68.5766935560015]"
O=C1C=CC2(C=C1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.857510226021, None]"
C[C@]12CC[C@H](C[C@@H]1O)C2,"[None, None, None, None, None, None, None, None, None, None, 99.1006138430184, None, None, 97.4308123940252, None, 97.5418814870301, None, None, 98.1461726540382, None, None, 101.938837050022, 103.388382840036, None]"
O=C(O)C#Cc1ccoc1,"[None, 106.097966702008, 119.399274974991, None, 148.592248672979, None, None, None, None, None, 112.405059661029, 119.93077509804, 118.654421792017, 119.037829791047]"
O=c1ncnc2cc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, 105.446612360012, 121.790711774017, 119.228592526994, 88.0413952270108]"
Nc1ncnc2ccnn12,"[119.113130871036, None, None, None, None, None, None, None, None, None, None, 105.155448184034, None, 107.197362470015, 120.799875063022, 115.067580348012]"
CC(C)=C1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 85.824405930008, None, None, None, None, None, 82.2651748820054, None, 97.9077192340339, None, 97.9133668150196, None, 98.8207448290116, None, None, 105.906576457028]"
OC/C=C/c1ccoc1,"[77.4214329109999, 97.8336731720068, None, 123.09342045801, None, None, None, None, None, 103.532709910029, 76.8704800090355, None, 108.151803659031, 104.682306398015, 118.204497839011, 117.954749257035, 118.091546219011]"
O=C/C=C/c1ccoc1,"[None, 99.2028978099741, None, 125.371905636964, None, None, None, None, None, 89.3240236230184, 111.647656298015, 105.814332634011, 118.720310237029, 118.426636025021, 118.166219790001]"
CCc1ccc(CO)o1,"[75.2126012310122, 110.166735057973, None, None, None, 106.687825161946, 79.2543866999022, None, None, 100.812458395012, None, None, 83.6419296280251, None, 118.203870330013, 118.21893054601, 79.8260473990284, None, 103.670134381038]"
OCC#Cc1ccoc1,"[79.5719062539923, 115.583392745994, None, 146.087860253989, None, None, None, None, None, None, 80.2929140950268, None, 119.34530920102, 118.163082245009, 118.714662656007]"
CCO/C(CC)=N/C#N,"[91.2667914870358, None, 107.180419727022, 106.044000927966, 83.8879131559747, None, None, None, 101.725483990026, None, None, 96.7913807230344, None, 89.5536919170093, None, 101.052794342012, None, None]"
O=CC#Cc1ccoc1,"[None, 111.507721791011, None, 148.062631076997, None, None, None, None, None, 85.9210423160137, 119.703616840007, 118.663834427029, 118.894757739016]"
O=CNc1cocc1CO,"[None, 87.401336046986, None, None, None, None, None, 109.227354084955, 87.0599711509917, None, 96.037742414011, 95.8043090659583, 119.724952145989, None, 86.1023924169839, None, 104.869304079971]"
C/N=C(C)/C=C(\C)C(C)=O,"[73.3507820279688, None, 72.0367781820047, 94.140782706985, None, None, None, 82.799812550011, None, 77.6636513850304, None, None, 91.3377000040351, None, None, None, 82.1955213830029, None, None, 94.3484881860313, None, None]"
NC1(O)CC1,"[95.7628934719915, 99.1319892929926, None, None, None, None, None, None, None, None, None, None]"
C=C1C(C)(C)C1(C)C,"[None, None, 82.3385934349984, None, None, None, None, None, 105.605999646038, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(N)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, None, None, 86.4167744260105, None, 117.694333022015, 117.556281042007, 117.829874965994, 87.4559293299908]"
N=C1CC1,"[None, None, None, None, 83.638792083033, 99.7425555500027, None, None, None]"
NCCCOCCN,"[86.5159208480099, 82.1735585680227, 86.0063835399766, 86.6470702289998, 85.9612028920193, 80.0833260890209, 88.6475689210141, 99.4488813380308, None, 90.4560498590139, None, 98.8207448290116, None, 93.770552397028, None, 94.3083276100257, None, 90.7597642150318, None, 99.2436858950138, None]"
NCCN1CC2(COC2)C1,"[86.3188830220437, 74.5530892720365, 81.7813654430141, None, None, None, None, None, None, None, None, 98.2697919270115, None, 88.7661681220357, None, 90.2677971590255, None, 92.4408608260322, None, 93.3469838220273, None, None, None, None, None]"
Cc1cc(C#N)nn1C,"[112.466555543052, None, None, None, None, None, None, 96.3615370580496, None, 90.3631785270343, None, None, 120.24578461603, 93.8025553560542, None, None]"
C1CNCC2(CN1)COC2,"[None, None, None, None, None, None, None, None, None, None, None, 87.7891366090056, None, None, None, 93.7586297260224, 87.1804528790086, None, None, None, None, 94.8128448460003, None, None, None]"
CNC(=O)[C@@H]1CC=CCC1,"[96.8974297440164, 98.4743598609587, None, None, None, None, None, None, None, None, 92.6429187240214, None, None, 106.837172303997, None, 82.5249636079916, None, 108.010614133995, 108.194474270994, 83.2528740480086, None, 97.5399989599992, None]"
CC1=CCC[C@H](C(=O)O)C1,"[101.27744256398, None, None, None, None, None, None, 111.096703396015, None, None, 88.3746025060256, None, None, 108.227104739019, 82.8820162290175, None, 98.220846225028, None, None, 110.946101236038, 86.5918494370322, None]"
C=C(CC)CCCCC,"[None, 95.8206242999885, 76.7449782090313, 96.3947950350013, 75.3770085889895, 87.363685506974, 87.5362504819664, 88.6751793170158, 110.23262350302, None, 85.2514902130277, None, 99.6471741819939, None, None, 85.7497323590182, None, 96.5999904780183, None, 97.2739351440289, None, 96.5140217450213, None, 100.097725643998, None, None]"
CCOC(=O)/C(C)=C(/C)N,"[89.1564787199777, None, None, None, None, None, None, 101.37407894995, None, 101.310073032004, None, None, 95.3807404909933, None, 87.0562060970369, None, None, 91.1550948849968, None, None, 97.8173579379766, None]"
C[C@@H]1CC(C)(C)N1,"[None, None, None, 86.1343953760101, None, None, None, 99.9910491140174, None, None, None, 101.548526452009, None, None, None, None, None, None, None, 94.0755217710071]"
C[C@@H]1CC(=O)C=C(N)C1,"[None, None, None, None, None, None, 109.326500507025, None, None, 100.691976667031, None, None, None, 93.4467577530251, None, 113.468687416019, 92.9416130080163, None, None, None]"
O=C(O)[C@@H]1C=CN=NC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, 108.55591945508, 112.352976414053]"
C#C[C@H](O)/C(C)=C/CC,"[None, None, None, None, 100.619185623001, None, 99.4651965719896, 74.4997510070285, 131.496393477018, None, 105.83504043103, 88.9525382950289, None, None, 105.897791331014, None, None, 100.553924687023, None, None]"
CC1(C)CCCN1O,"[82.8769961570302, None, None, None, None, None, 60.1944283340125, None, None, None, None, None, None, None, 96.930060212041, None, 95.9059655240227, None, 93.0351118490299, None, 66.8127657570319]"
CNc1cncc(C#N)n1,"[83.5528233500003, 106.534712965976, None, None, None, None, None, None, None, None, None, None, None, 95.302301866013, 104.870559098004, None]"
CCc1c(O)cc[nH]c1=O,"[76.0170677690143, 106.921886018997, None, 114.04725071402, None, None, None, None, None, None, 98.6751627410224, None, None, 86.7123311650134, None, 87.4044735920137, 116.65329559104, 112.133975773, 97.9528998819911]"
O=C1NCC[C@@H]2NCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 108.126703299023, 91.7411882910152, None, None, None, None, 91.235416037008, 90.3581584550113, None, 97.1239604930151, None, None]"
C[C@H]1OCCC[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, 101.587432009982, None, None, None, 94.2305164940438, None, 97.7301341870185, None, 97.7709222720225, None, None, 101.365921333042, None, None]"
c1cc2[nH]ccc2nn1,"[None, None, None, None, None, None, None, None, None, None, 108.394022133025, 111.239147939012, 97.0122638910118, 117.447094475997, 119.477713600007]"
CC(C)N1C=C(O)C1,"[82.2400745219974, None, 63.9607373519917, None, None, 110.981241739985, None, None, None, None, None, 89.2386823989842, None, None, None, 110.160459967989, 60.7836592849873, 91.4173936470123, None]"
NC(=O)N1CCCCC1=O,"[105.583409322023, None, 101.762507021004, None, None, None, None, None, None, None, 121.577986223019, None, 92.7979134470224, None, 111.392260135018, None, 109.79085716703, None, 90.6229672530205, None]"
CC(C)N(C)C#N,"[85.7089442740141, None, 77.764052824991, 77.4873213560119, None, None, None, None, None, 92.4270556280313, None, None, None, 93.7617672710145, None, None]"
CN(C#N)CCC#N,"[78.2014265980995, None, None, 77.1716843291311, 76.541665293081, None, None, 94.4777550401329, None, None, 93.3463563131002, None, 93.0602122091093, None]"
CCCCN(C)C#N,"[89.6509558120134, 88.7812283379977, 84.5800555830107, 78.5132985709898, None, None, None, 100.343709172019, None, None, 97.1703961589336, None, 98.274184490036, None, 94.1476853059319, None, 94.4921877470252, None, None]"
Cc1nc(CN)no1,"[114.21291309003, None, None, 104.033462092013, 79.2186186870282, None, None, None, 93.1330032530325, None, None, 78.8829013720197, None, 100.262133002011, None]"
CCC[C@@H]1C=C(C)C(=O)O1,"[None, 89.8172456969859, None, None, None, 112.481615758978, None, None, None, None, 100.307313650039, None, None, 97.2274994780391, None, 98.8734555850211, None, None, 114.50344975701, 89.4338376980265, None, None]"
Cn1cc(C#N)cn1,"[102.876963005043, None, None, None, None, None, None, None, 94.5047379270292, None, None, 119.516619158016, 117.048626261005]"
C#C[C@@H]1CCCCC12C=C2,"[None, None, None, None, None, None, None, None, None, None, None, 131.204601792005, None, 98.6456698180255, None, 97.7797073980004, None, 97.500465892992, None, 95.429058684014, None, None, None]"
C1=CC12CCCCC21C=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7400538020057, None, 97.5927097160088, None, None, None, None, None, None, None]"
COc1ccccc(=O)c1,"[70.715244228024, 99.5097497110198, None, None, None, None, None, None, None, None, 97.7370367860011, None, None, 109.450747288997, 107.536217330015, 106.042118400971, 114.181537640002, 108.397159678018]"
CCOCCCN=C=O,"[88.517047048987, 88.2798486469794, 87.9253060619828, 89.4432503330027, 85.3016909330079, 95.2728089429804, None, None, 101.632612657975, None, None, 94.7262486040049, None, 92.8769795810368, None, 101.485775551989, None, 92.7119447140255, None]"
CC1=C(C)[C@H](C)[C@H](C)C1=O,"[108.485638447044, None, 105.167998364002, None, None, None, None, None, None, None, 88.8753546880454, None, None, 85.1504612640331, None, None, None, 99.7990313600385, None, None, None, 100.001089258028, None, None]"
c1cc2onnc2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.091940958031, 115.25834308403, 107.202382542038]"
OCCN1CC=CCC1,"[97.0436393410039, 80.4629690340255, 83.2892695700237, None, None, None, None, None, None, 105.956777177008, 91.6370217970285, None, 90.9982176350362, None, 76.5887284680335, None, 109.608879557026, 108.674518656031, 85.0218219190368, None, 91.4638293130377, None]"
O=C(O)C1C(O)=C1O,"[None, None, 93.9650801870005, None, None, None, None, None, None, 87.0587161329949, None, None]"
CCC1=CC(=O)O[C@@H]1C,"[77.7220097220258, 107.710664832003, None, None, None, None, None, None, None, 100.814968431042, None, None, 85.1379110840291, None, 118.062680805013, None, 101.733014098042, None, None]"
O=C1OC[C@@H]2CN=N[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 95.2527286550311, None, None, 86.536628645029, None, None]"
C=C(CC(N)=O)C(=O)O,"[None, None, 76.5887284680335, 103.783086001039, None, 104.773922711998, None, None, 111.143766571039, None, 90.6461850860332, None, 119.657181174053, None, 113.188818402047]"
C=C(CC(=O)O)C(N)=O,"[None, None, 83.4015936810255, None, 112.994918121002, 98.5251880900087, None, None, 109.12695264503, None, 86.1444355200204, None, 112.37242919304, 116.183918859012, None]"
CCC(CN)(CN)CN,"[89.5706346600021, 81.8616865949897, 79.7783567150061, 86.1369054120394, None, None, None, None, 97.2111842440089, None, None, 96.6740365400097, None, 90.0086359420377, None, 98.9437365930221, None, None, None, None, None, None, None, None, None]"
O=C(O)Cc1cc(=O)[nH]o1,"[None, 112.053654620953, None, None, None, None, None, None, None, None, 114.038465588007, None, None, 121.129944797009, 93.8621687110107]"
CCC1=NNC[C@@H]1C,"[72.3398650289529, 102.911475999956, None, None, None, None, None, None, 99.937083340011, None, None, 80.4761467229922, None, 85.5526945330163, 88.015039849006, None, None, 100.112158350997, None, None]"
CC[C@@H]1CC(C)(C)C(=O)O1,"[91.1444272320237, None, None, None, 80.3387222519825, None, None, None, None, None, 100.535099417035, None, None, 98.3507405880211, None, None, 98.0878143170072, None, None, None, None, None, None, None]"
C#C[C@](C)(N)C(C)C,"[None, None, None, None, None, 88.5521875529696, None, 130.925360286997, 101.220339245017, None, None, 99.9678312810047, None, 95.9655788790149, None, None, None, None, None, None]"
C#CC1(CN)CCCCC1,"[None, 122.888852523991, 69.2305579339914, 88.1003810730045, None, None, None, None, None, None, 131.244762368011, 91.2617714150128, None, None, None, None, None, None, None, 97.5374889240055, None, None, None, None, None]"
CC1=C[C@H](O)C[C@H](C)C1,"[100.634873348033, None, None, None, None, None, None, None, None, 88.268553485008, None, None, 109.655315223016, None, 103.732885281023, 98.0965994430207, None, None, 100.542629525016, None, None, 85.530104209002, None]"
COc1c(OC)c1=O,"[None, None, None, None, None, None, None, None, 98.382743546976, None, None, None, None, None]"
CN(C)C(=N)CC#N,"[81.8158784379983, None, 93.3808693080131, None, 84.6365313930108, None, None, 92.0298424309998, None, None, None, None, None, 94.5599587190324, 89.4896859989212, None]"
CCC1=NCCCN1,"[83.436106675974, 94.9759971859808, None, None, None, None, None, None, 99.3710702220132, None, None, 90.7930221919122, None, 84.2010401470046, None, 98.641277255001, None, 89.5009811609997, None, 95.4265486480203]"
C=COC(=O)C/C=C/C,"[None, None, 78.3865417529888, None, 80.4384961830159, 95.8626674029893, None, 101.922521815992, 113.205133636006, None, 111.530312115026, 78.9883228840033, None, None, 106.441214125033, 87.0712663130346, None, None]"
CCOC1=NCC[C@@H]1C,"[90.147942940007, 77.396332550992, 107.49605675401, None, None, None, None, None, None, 101.361528770017, None, None, 96.1695193039993, None, 87.8970681570185, None, 95.9812666040109, None, None, 100.648051036999, None, None]"
CCOC1=N[C@H](C)CC1,"[90.1799458990333, 78.5239662239986, 107.424520728012, None, None, None, None, None, None, 101.320740685013, None, None, 96.1657542500088, None, None, 101.210299101007, None, None, 96.5315919970126, None, 90.900326230998, None]"
CC(=O)C(=O)NC(C)C,"[90.6687754100118, None, 81.5102815550208, None, None, 105.828137832012, None, None, 93.2522299630168, None, None, 115.484873832993, 89.4633306210234, None, None, None, None, None, None]"
CCN1CCC[C@H](CO)C1,"[81.3358340529619, 80.677577111983, None, None, None, None, None, 94.9603094609847, None, None, 99.3522449520251, None, None, 90.692620752023, None, 91.0534384270038, None, 98.4398468660101, None, 96.9288051940085, None, None, 93.8006728290233, None, 102.081909102018, 90.1090373819983, None]"
C=CCC[C@H](O)C(C)(C)C,"[None, 97.8907764910053, 73.3062288890099, None, None, None, 84.6616317530188, None, None, 108.994548246007, None, 104.69862163201, 82.1647734420092, None, 95.7986614850083, None, None, 102.831154848016, 99.3905230009998, None, None, None, None, None, None, None, None]"
CC(=O)O[C@H](C)CC#N,"[95.8206242999885, None, 101.532838726977, None, None, None, None, None, 97.226871969005, None, None, None, 102.036728454025, None, None, 93.8151055360225, None]"
CN(C)Cc1ncc[nH]1,"[79.5480609119812, None, 70.789290290051, 102.298399707042, None, None, None, None, None, 92.5500473920418, None, None, None, None, None, 85.6537234820109, None, 115.642378592024, 118.950606040018, 97.746449421013]"
CC1(C)N=N[C@]2(C)O[C@H]12,"[76.9501736520127, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.0805335549977, None, None, None]"
C[C@H](C(=O)O)C(C)(C)O,"[None, None, None, 111.596200560002, None, 82.6140698860519, None, 96.6169332210112, 100.314216249022, None, None, None, None, None, None, None, None, None, None, 106.150049949019]"
Oc1ccc2c(c1)CNC2,"[112.550014239984, None, None, None, None, None, None, None, None, None, None, 86.6960159310189, 111.945095564013, 110.809304274027, 111.754332828031, 77.8374713780196, None, 90.7365463820191, 79.3215301630181, None]"
C=CC(=O)OCC(C)=O,"[None, 106.200878178034, None, None, 87.7910191360009, 81.1174609210138, 87.7433284519786, None, 110.880840300025, None, 111.172631985037, 87.4477717130114, None, 95.4284311750156, None, None]"
CC[C@@H]1CCCC1(C)C,"[88.1894873509936, None, None, None, None, None, 84.1991576200093, None, None, 99.7218477530194, None, None, 96.3991875980259, None, None, 94.9866648390252, None, 94.6421623980032, None, 95.6762972299962, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CCC(=O)[C@@H]1C,"[87.1553525190006, None, None, None, None, None, None, None, None, None, None, None, None, 95.0199228160125, None, None, None, None, 96.103630859023, None, 89.5762822410236, None, None, 99.2581186020131, None, None]"
CCCNNC(N)=O,"[90.8940511408711, 86.0283463549925, None, None, 79.3943212070126, 102.464689591943, None, 100.403322527011, None, None, 97.2739351439932, None, 92.5908354770102, None, 77.9999962090017, 86.5541988969846, 109.482122738989, None]"
OC[C@@H]1[C@@H]2C=CC[C@@H]21,"[91.6589846120087, None, None, None, None, None, None, None, None, 102.031708382002, 91.963326477025, None, None, None, 111.261738263026, 112.141505881016, 81.8955720810111, None, None]"
CC(C)C(C(C)C)N(C)C,"[None, None, 73.6795967439947, None, None, None, 73.3752548789783, 73.8760070609982, None, None, None, None, None, None, None, None, 91.3031870090153, None, None, None, None, None, None, None, 87.8462399280041, None, None, None, None, None]"
CC1=C(C)C(=O)[C@H](C)C1,"[105.388881532015, None, 108.85837879303, None, None, None, None, None, None, 85.7472223230245, None, None, 89.1865991520087, None, None, None, 100.494938841029, None, None, 83.2610316650237, None]"
COc1ncc(C=O)[nH]1,"[62.5105640530147, 112.274537789037, None, None, None, 111.903052461012, None, None, None, None, None, None, 115.48048127004, 91.1958829700365, 92.1691494290404]"
Cc1nc(N)nc(C)c1C,"[None, None, None, 111.76249044501, None, None, None, None, None, None, None, None, None, 103.988908953018, None, None, None, None, None, None, None]"
Cc1ncnc(N)c1C,"[99.0504131228954, None, None, None, None, 108.833905942021, None, 104.73752719009, None, 92.6517038500349, None, None, 106.228488574035, 100.043132361029, None, 89.1182006710387, None, None]"
CN1C[C@](C)(O)CC1=O,"[97.0191664899944, None, None, None, None, None, None, None, None, 92.1998973700341, None, None, 91.9564238780068, None, 101.611904861027, None, None, 104.768275131012, 96.042762486034, None]"
C=C[C@]1(C)C=CC(=O)O1,"[None, None, None, None, None, None, None, None, None, 109.932674201029, None, 108.08152265103, 102.511125258004, None, None, 114.61263632302, 117.226838817018]"
NNC(=O)[C@@H]1CCCCN1,"[83.1330198290258, 82.5695167469861, None, None, None, None, None, None, None, None, 83.0721514560012, None, 82.9290794040057, None, 98.9870347140198, None, 97.7891200330123, None, 98.4385918480133, None, 96.5535548119928, None, 93.1712813020072]"
C=CC(=C)CC=O,"[None, 113.141127718025, None, None, 73.7159922660098, None, 109.724341213055, None, 107.679289382011, 111.150669170021, None, 84.7965461880349, None, 89.2537426150175]"
Cc1cc(C=O)c(C)o1,"[None, None, None, 106.877960388965, None, None, 112.691203764984, None, None, None, None, None, 118.861499761993, 88.1405416490101, 84.7563856120292, None, None]"
N#CC/C=C(\C#N)C=O,"[None, None, 94.8592805119901, None, None, None, None, None, 76.669049620009, None, 110.100846612997, 90.3851413420146]"
C=C[C@H](C)C1=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.453257325026, None, 105.719578775036, None, 100.275938200012, None, None, 106.832152232009, 83.1028993970305, None, 97.2494622930193, None, 97.4251648130394, None, 84.4156482250335, None]"
C#CCn1c(C)ccc1C,"[None, 113.821347473984, None, None, 110.587166088017, None, None, None, None, None, 131.550986760022, 82.0386441330066, None, 86.1896161680133, None, None, 117.352340617022, None, None, None, None]"
N=C(N)c1ccoc1,"[None, 99.3133393940163, 115.405807698979, None, None, None, None, None, None, 101.207789065013, None, None, 118.130451776984, 118.291094081007]"
CCOC(=N)c1ccoc1,"[91.4901846910068, None, 99.5850507910437, None, 120.789834919011, None, None, None, None, None, 101.349606099012, None, None, 97.0844274260436, None, 98.9537767370324, 118.469934146019, 118.424125989027, 118.700229949044]"
CC/C=C/C=C(C)C,"[69.465246300041, 100.114040877992, None, 115.13535132002, None, 98.400941308037, None, 100.336806573036, None, None, 77.4189228750419, None, None, 105.573996687047, 99.9847740240333, 81.5184391720359, None, None, None, None, None]"
O=C(O)C#CCCO,"[None, None, 124.372911308989, None, 127.45900057101, 75.2778621670258, None, 111.784453260026, 87.6372794310323, None, 93.5402565940387, None, 103.029447692051]"
C[C@H](O)[C@H](O)CCC(N)=O,"[None, None, None, None, None, None, 87.8493774729962, 101.58805951898, None, None, None, None, None, 103.171264725978, None, None, 94.059834046011, None, 90.2565019969826, None, 112.105737868035, None]"
C=CC(=O)NC(=O)C(=C)C,"[None, 100.794888143021, None, None, None, None, 95.4070958689981, None, 101.44122241303, 110.687567528013, None, 108.982625575038, 113.08653443502, 108.291738166034, None, 88.9205353360384, None, None]"
C[C@@H]1OCC[C@H](N)[C@H]1O,"[None, None, None, None, None, None, None, None, None, 101.613787387987, None, None, None, 94.6070218940206, None, 99.3509899339926, None, None, 100.179929323004, None, None, 104.270032985022]"
CC1=CC[C@@H]1O,"[104.826005959009, None, None, None, None, None, 88.1367765950196, None, None, 110.149164806017, 90.8149850070351, None, None, 102.576386194018]"
CCC[C@H](OC)C(=O)O,"[90.1046448190094, 89.4915685259878, None, None, 85.7635375569833, None, None, 110.051900910977, 100.216952354018, None, None, 97.9127393060212, None, 98.0332210340024, None, None, 96.4010701250211, None, None, None]"
CCC(=O)C(C)(C)CO,"[83.7222507800006, 84.967856144959, None, 83.1807105130124, 80.3337021799951, None, 75.8727406989863, 97.6209476210088, 100.444738121013, None, None, 88.6425488489911, None, None, None, None, None, None, None, 92.9855386380124, None, 105.343700884022]"
CN1C=CC(=O)C1,"[74.6754535270129, None, None, None, None, None, None, 89.1771865169968, None, None, 112.356741468008, 118.540842662947, 76.8089841269411, None]"
CC[C@H](C)CC[C@H](C)O,"[88.2465906699921, None, None, None, 87.6353969039657, None, None, None, 99.242430877017, None, None, 96.0891981519881, None, None, 99.0761409920088, None, None, 94.7984121390011, None, 96.1613616869843, None, None, 100.689466631002, None, None, 103.661976763988]"
COc1cc#ccc1OC,"[62.8092583369739, 99.3560100059799, None, None, None, None, None, None, None, None, 96.5993629690199, None, None, 99.2217230799979, None, None, None, None]"
O=NN1CCCC1=O,"[None, 48.1318228269344, None, None, None, None, None, None, 91.3063245540073, None, 96.6834491750216, None, 92.2105650230072, None]"
C[C@@H]1CC=NN1C(N)=O,"[None, None, None, None, None, 87.1271146140362, 103.417875763033, None, None, 101.724856481027, None, None, None, 79.4602096520246, None, 111.618790884016, 113.180660785032, None]"
CC[C@H](CO)N=C(N)N,"[90.5012305069712, None, None, 97.9641950439983, None, None, 99.054805686027, None, 100.142278783028, None, None, 98.2547317110138, None, None, 93.0897051319991, None, 102.994934697031, 98.2861071610059, None, None, None]"
CC1(C)C=C(O)C(=O)C1,"[67.3850539650138, None, None, None, 119.743777416013, None, None, None, None, None, None, None, None, None, None, 113.913591297037, None, 91.1651350290071, None]"
C[C@@H]1CCC(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, 99.7802060900147, None, None, None, 97.2563648920376, None, 89.8090880800065, None, None, 103.793753654012]"
CC(C)[C@@H]1C=C(O)C(=O)C1,"[87.9240510440217, None, None, None, None, 119.931402607003, None, None, None, None, None, None, None, 95.1661324130001, None, None, None, None, 113.042608805024, 92.2463330360239, 90.5288409030085, None]"
CC1(C)CC(=O)[C@H](O)C1,"[84.9973490680272, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.9283147900265, None, None, 104.157081365022, 98.3978037630093, None]"
C=CCN=C(N)N,"[None, 87.6422995029483, 67.7615593649907, None, None, None, 109.457649888015, None, 106.514005168992, None, None, 97.4094770880077, None, None, None]"
CCC(=O)c1ncccn1,"[83.4831698510335, None, None, 90.7848645750041, None, None, None, None, None, None, 100.262133002011, None, None, 88.1706620810054, None, 105.781074657024, 113.875940757025, None]"
CCCCN(C)C(=O)OC,"[88.8257814769922, 88.1681520449761, None, None, 91.4487690970044, 98.5195405089873, None, 98.3068149579893, 89.7538672880032, 100.207539719042, None, None, 96.8083234660273, None, 97.0059888010276, None, 92.5663626260007, None, 91.9953294360156, None, None, 97.967332589026, None, None]"
C[C@@H]1CC[C@@H]2N[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 100.779200418025, None, None, None, 98.2766945260297, None, 95.9047105060259, None, None, 93.0664872990221, None, 94.9025786330235, None]"
CC(C)[C@@H]1OC1(C)C,"[85.9856757430288, None, None, None, None, 93.9205270480417, None, None, None, None, None, 93.1417883790103, None, None, None, None, None, None, None, None, None, None]"
CCCN/C(C)=C/C#N,"[None, None, None, 103.800028743996, 98.6833203579662, None, None, None, 99.262511165002, None, None, 97.7633921640059, None, 88.7021622039833, None, 90.0883295850149, None, None, None, 108.395277150987]"
C=CCCCC(=O)OCC,"[None, 100.028699653994, 75.3493981930235, 86.0722719849886, 93.9770028580061, None, 101.050911814981, 94.4608122969617, 90.0676217879601, 109.627704827014, None, 105.607882172997, 84.9107528259962, None, 98.0049831290023, None, 92.7345350380041, None, 96.0490375760182, None, 101.451890066003, None, None]"
Cc1cc(=O)n(C(=N)N)[nH]1,"[110.93417856489, None, None, None, None, 82.285255170026, None, 106.428036436031, None, None, 91.3916657780416, None, None, 120.114007726041, 106.11365442704, 108.314955999011, None, None]"
COc1ccc(=O)oc1,"[61.5843607689989, 102.443981794995, None, None, None, None, None, None, None, 97.3159782469941, None, None, 111.699112035992, 114.635854155997, 110.874565210005]"
CC1=COC(=O)CC1,"[105.313580452027, None, None, None, None, None, None, None, 86.8848961400057, None, None, 111.838419033997, 91.0609685350204, None, 84.0322402260027, None]"
CCC[C@H](CC)OC,"[88.2390605619754, 87.1741777889888, None, None, 89.0071315780337, None, 84.0278476629781, 100.100863189026, None, None, 96.1908546100168, None, 98.4090989250164, None, None, 98.1762930860335, None, 99.254981057021, None, None, 94.5016003820371, None, None]"
CCCCC[C@H](CC)OC,"[None, 87.5023649959806, 86.7838671909754, 87.3272899849589, None, None, 89.0121516499854, None, 84.0987561799774, None, None, None, 97.0455218679992, None, 97.2287544960003, None, 96.291256050013, None, 98.3432104800044, None, None, 98.2101785720193, None, 99.2167030080106, None, None, 94.4990903460077, None, None]"
CC(C)COC(=O)NN,"[88.9619509300051, None, None, 94.7883719949908, 101.413612016993, None, 86.4343446780018, None, None, None, None, None, None, None, None, 96.7154521340121, None, 81.4494131819961, 83.2804844440102, None]"
C=C[C@H](O)C#CCC,"[None, None, None, None, None, 124.190306189987, 79.1113146479781, None, None, 108.118545682008, None, 106.900550713015, 87.3323100570176, None, 101.167000980009, None, None]"
Cc1ccnc2c1CCC2,"[103.190717505, None, None, None, None, None, None, None, None, None, None, 90.7760794490263, None, None, 112.270772735011, 106.290611965021, 86.0854496740266, None, 95.3788579639981, None, 87.6008839090172, None]"
C[C@@H]1Cc2cccnc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.469210972023, None, None, None, 86.9520396030146, None, 110.095826541045, 112.208649344025, 106.421761346011, 88.0941059830204, None]"
C[C@@H]1CCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.236026970013, None, None, None, 96.2140724430295, None, 86.9426269680027, None, 110.096454050008, 112.213041907014, 106.476354629016]"
C=C1CCCC/C1=C/C=O,"[None, None, None, None, None, None, None, 97.8838738919514, None, None, 110.37193050099, None, 88.8245264589954, None, 98.0325935250039, None, 100.128473584991, None, 82.6969010739855, None, 106.702885378015, 88.3105965880088]"
C=C(C)[C@H](C)C(C)=O,"[None, 99.4833943329793, None, None, None, 85.0751601839735, None, 110.254586318001, None, 88.1342665589903, None, None, None, 100.161104053016, None, None, 94.6107869480111, None, None]"
C=CN=O,"[None, 52.3129152939899, None, 111.429283166013, None, None]"
C=C1CCC[C@@H]1C(C)=O,"[None, None, None, None, None, None, 84.3698400680064, None, None, 108.683303782008, None, 83.5415281880289, None, 96.1406538900009, None, 96.8020483760075, None, None, 94.9013236150266, None, None]"
CC(=O)C[C@H](C)N(C)C,"[85.1498337549633, None, 83.3288026369952, None, None, None, 79.1483376789916, None, 95.0726335719865, None, None, 90.0914671300069, None, None, 100.702644320004, None, None, 90.1686507369904, None, None, None, None, None]"
CCN(CC)COC(C)C,"[82.9610823630319, 79.1175897379979, None, None, 78.283630276999, 82.3091005120372, 85.2502351950308, 85.2345474699991, None, 99.4727266800419, None, None, 89.1539686840197, None, None, None, None, None, None, 92.8845096890535, None, 92.8964323599877, None, None, None, None, None, None]"
CC[C@H](C)/C(=N/C)C(C)C,"[89.4194049909916, None, None, None, None, 71.8761358779823, 81.3101061839912, 76.9438985620285, None, 100.380104693998, None, None, 98.0137682550158, None, None, 99.5292024900064, None, None, 86.0892147280171, None, None, 89.0523122260267, None, None, None, None, None, None]"
CC(C)(C)C(=O)OCO,"[78.6758234020075, None, None, 89.5179239040282, None, None, 94.4834026210117, 98.4718498250007, 101.507110858042, None, None, None, None, None, None, None, None, 92.6993945340215, None, 102.216823537034]"
C#CC1(C)COC(C)OC1,"[None, 123.518871560006, 80.6807146570108, None, None, None, 90.5137806870108, None, None, None, 131.631935420996, 101.722346444998, None, None, None, None, 94.4250442840163, 103.026310147023, None, None, None, None]"
C=CC[C@H](C=C)OCC,"[None, 100.72460713502, None, None, None, None, 87.1566075369975, 87.4916973429718, 109.442589672018, None, 106.264256587016, 85.5106514300154, None, None, 107.253210771016, 109.447609744005, None, 93.7441970190232, None, 101.283717654, None, None]"
CC(C)(C)[C@@H]1COC(=O)N1,"[86.3634361610382, None, None, None, None, None, None, None, None, None, 99.7218477530194, None, None, None, None, None, None, None, None, None, 93.5710045350324, None, 105.262752223012]"
CO[C@@H]1C=CC(=O)N1N,"[85.5690097669751, None, None, None, None, None, None, 80.0281052970176, None, 96.009504509011, None, None, None, 114.618283904005, 116.401664482033, 81.925065004008, None]"
C[C@@H]1CNNC(=O)C1,"[None, None, None, None, None, None, None, None, 97.2438147120336, None, None, None, 93.4053421590226, None, 74.376759243018, 78.8101103280252, 88.314361642035, None]"
O=C(NO)N1CCOCC1,"[None, 75.735943736975, 71.9338667059435, 92.4634511499751, None, None, None, None, None, None, 78.038274258012, None, 92.1358914520174, None, 95.7641484899884, None, None, None, None, None]"
O=C(NO)N1CCCC1,"[None, 77.5707800529796, 68.3903233830083, 93.1944991349842, None, None, None, None, None, 78.6940211630329, 74.6127026270287, 90.5037405430005, None, 97.7332717320106, None, None, None, None, None]"
N#CCN1CCCCCC1,"[None, None, 71.9257090890355, None, None, None, None, None, None, None, 78.7423393560179, None, 91.0791662960101, None, 96.8823695280187, None, 96.1136710030333, None, None, None, None, None, None, None]"
C/C=C/C=C(\C)C=O,"[103.291746454031, None, 117.920236262015, None, None, None, None, None, None, None, 106.897413168023, None, 100.85575651601, 86.405479264039, None, None, None]"
C=C/C=C(/C)C=O,"[None, 113.926768986039, None, None, 93.9010742690195, None, 110.434681401045, None, 105.026808839037, 97.8273980820226, 85.2339199610363, None, None, None]"
CC(C)=CCC/C=C/C=O,"[98.2509666570233, None, None, 100.340571627027, 57.7628309590165, 103.079020902997, None, 98.6004891699969, None, 87.4923248520059, None, None, None, None, None, 106.62005419001, 83.6343995200084, None, 81.3565418500166, None, 106.283081857005, 111.333274289024, 89.2480950340317]"
C=COCCN/N=N/C,"[None, 102.745813624018, 68.8289521740067, None, None, None, None, 62.0606401000092, 115.676891587044, None, 108.713424214039, 98.1624878880327, None, 90.783609557043, None, 93.6318729080214, 82.2588997920212, None, None]"
C=C(C)/C=C/OC,"[None, 92.8750970539702, None, None, 100.819988502993, 58.7549226880086, 111.093565851023, None, 90.9298191540305, None, None, None, 107.858756956021, None, None, None]"
C=COCC/N=N/NCC,"[None, 101.419887106977, 67.7345764779874, 71.0013883320149, 62.0782103520005, None, None, None, 81.4374905109906, 115.744035050017, None, 108.611767756011, 97.5123885639975, None, 80.0306153330113, None, 92.1810721000103, None, None, 100.909094781018, None, None]"
NC(=O)C1=C(N)C(=O)NC1,"[None, None, None, None, 118.358865053014, None, None, None, None, None, 107.103863629001, None, 89.0253293390235, None, 106.219075939024, 74.9760303380031, None]"
CN(C)[C@H](O)CCO,"[78.0307441500311, None, None, None, None, 86.8616783070287, 94.4175141759997, 89.3572816000414, None, None, None, None, None, None, 101.971467518011, 97.3002905220337, None, 89.3384563300176, None, 102.97485440901]"
CCN1COCCO1,"[90.3318030770066, 74.9628526489651, None, None, None, None, None, None, 100.543257034014, None, None, 93.4480127709862, None, 93.641913051996, None, 94.6271021820056, None, 96.9382178290204, None]"
CC(C)(C)N1CCCCO1,"[83.4072412619755, None, None, 72.6178515159644, None, None, None, None, None, None, 99.8793525120141, None, None, None, None, None, None, None, None, 93.1311207260372, None, 98.6927329930137, None, 98.585428954035, None, 98.8232548650052, None]"
Cn1ccc2c1ccn2C,"[74.9936005900301, None, None, None, None, None, None, None, None, None, None, None, None, None, 117.467174764018, None, None, None, None, None, None]"
Cc1[nH]cnc1CCO,"[112.305285730031, None, None, None, None, 111.35272706801, None, 99.095593771031, None, 87.4490267310439, None, None, 90.5162907230401, 115.532564517051, None, None, 92.8606643470423, None, 105.324248105036]"
C=C(OCC)C(C)(C)C,"[None, 100.142906291991, 66.8190408469804, 89.2619002319969, 96.7600052730423, 77.2633006429711, None, None, 110.43468140101, None, 95.2019004260168, None, 101.455027611031, None, None, 100.945490303033, None, None, None, None, None, None, None, None]"
C#CC(=O)c1ccc(C)o1,"[None, 114.678524767996, None, None, None, None, None, 113.058924038983, None, None, 131.401012109009, 119.21604234699, 118.609868652986, 85.6449383559974, None, None]"
C=CCCN(CC=C)N=O,"[None, None, 66.9363850299695, 71.0038983679729, 55.9499574579565, 90.2376767269945, None, 46.3716600819553, None, 108.53521165799, None, None, 83.910503479989, None, 89.0485471720005, None, 79.1916357999893, None, 109.122560082005, 109.174643329016, None]"
C#CC1(C)COCOC1,"[None, 124.800872446908, 80.6832246930044, None, None, None, None, None, None, 133.041320635041, 101.755604422021, None, None, None, None, 95.0017250550228, None, None, None]"
C[C@@H]1CC[C@H](O)CN1,"[None, None, None, None, None, None, None, None, 103.180677361026, None, None, None, 98.4116089610101, None, 98.9311864130181, None, None, 104.231127427013, 95.5639731190301, None, 96.5949704059953]"
CCN1C[C@H](O)CC[C@@H]1C,"[81.2806132609943, 79.5292356419574, None, None, None, None, None, None, None, None, 99.3227520289926, None, None, 91.1186993630173, None, 92.5381247210006, None, None, 105.173645944988, 99.0133900919889, None, 98.0294559800119, None, None, 99.6321139659962, None, None]"
C[C@@H]1CC[C@H](O)CN1C,"[None, None, None, None, None, None, None, 81.5542071849813, None, 100.053800014037, None, None, None, 98.0595764120428, None, 99.0416279970246, None, None, 106.960164068043, 92.3109664630391, None, 92.5607150450149, None, None]"
CN1CCN(C)C(C)(C)N1,"[83.0125381009733, None, None, None, 79.7607864629792, None, 84.4294534229629, None, None, None, 92.5582050090213, None, None, 92.9485156069989, None, 90.3029376630438, None, 90.5533137539823, None, None, None, None, None, None, None, None, 82.3825190650302]"
C[C@@H]1NN(C)CCN1C,"[None, None, None, 83.5189378639789, None, None, None, 81.3195188190387, None, 100.822498539023, None, None, None, 81.7462249390315, 92.5858154050229, None, None, 93.3218834620193, None, 91.7606410700374, None, 96.5585748840158, None, None]"
CNC(=O)C[C@H](C)N,"[98.0614589390024, 98.5044802930253, None, 88.8559019090232, None, None, None, 92.629741035019, None, None, 107.508606934014, 93.4599354420275, None, None, 100.695114212023, None, None, 97.5607067570182, None]"
Cc1nccc(NN)n1,"[100.991298460025, None, None, None, None, 88.1706620810411, 68.7699663280486, None, None, 92.6924919350389, None, None, 105.095834829042, 113.121674939039, None, None, None]"
C1CNn2nnnc2C1,"[None, None, None, None, None, None, None, None, None, None, 98.8577678600608, None, 94.33091793404, None, 83.6318894840504, 89.3422213840438, None]"
c1cn2c(n1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, 115.101465833998, 119.238632671004, 83.4825423419994, None, 94.8705756739972, None, 91.6646321929944, None, 78.0338816950231]"
c1nnc2n1NCCC2,"[None, None, None, None, None, None, None, None, None, None, 117.728218508001, 79.1244923370162, 91.9463837339965, None, 94.8649280930115, None, 85.2081920919943, None]"
COc1cc[nH]c1C#N,"[63.2447495830159, 105.524423475994, None, None, None, None, None, None, None, 97.1107828040128, None, None, 118.491269452001, 118.151159574003, 92.5908354770102]"
CC(C)=C[C@@H]1[C@H](C)C1(C)C,"[99.1658747790319, None, None, None, None, None, None, 95.609153767023, None, None, 86.5767892209989, None, None, None, None, None, 104.735644663023, None, None, 96.4186403770124, None, None, None, None, None, None, None, None]"
COc1cc[nH]c1C=O,"[62.3913373429947, 105.51814838601, None, None, None, None, 114.032190498023, None, None, 97.0273241069738, None, None, 118.132961813049, 117.431406751001, 98.2133161170114, 91.5999987660506]"
O=CCc1ccccn1,"[None, 74.0642597610223, 91.235416037008, None, None, None, None, None, None, 88.9889338170083, 83.7009154740188, None, 112.220572015031, 110.582773525028, 112.688066220028, 106.229743592032]"
CNC(=O)NNC(C)=O,"[None, 98.1442901270073, None, 76.0327554940104, None, 77.959208123962, 89.8536412189654, None, 93.2014017340025, None, None, 100.449130684002, 80.5414076590058, 84.5769180380186, 97.158473488035, None, None]"
Cc1n[nH]c(=O)n1C,"[112.64476809903, None, None, None, None, None, None, None, 89.2198571290317, None, None, 94.1514503600294, 94.1200749100372, None, None]"
C[C@@H]1C[C@H](O)C[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 100.832538683033, None, None, None, 98.3425829710417, None, None, 105.178666017046, 99.222350589032, None, None, 105.183686089034, 98.3557606600441, None]"
CCN1CC[C@@H]1C(=O)OC,"[83.1512175899799, 82.5381412969939, None, None, None, None, None, 99.6032485519978, None, None, 100.49870389502, None, None, 91.1067766920118, None, 93.4505228070156, None, 101.946994667037, None, None, 98.1857057210097, None, None]"
C=C1C=CC=C1C,"[None, None, None, None, None, 108.554664436977, None, 109.991032538024, None, 115.762860320005, 114.113139158997, 114.474584343012, 79.7231359230029, None, None]"
CCCC=C=CCCO,"[89.7137067119976, 76.2090855229932, 79.782749277995, None, None, None, 75.7698292230321, 97.0530519760158, 99.9408483940371, None, None, 97.2218518970177, None, 86.1795760240387, None, None, None, 87.5500556800385, None, 93.3030581920312, None, 105.396411640032]"
C#C[C@H](C)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 130.804251050017, None, 102.42013645302, None, None, 91.6721623010111, None, 100.732137243001, None, 97.8029252310131, None, None, None, None, None]"
CC(C)=C=CCCO,"[None, None, None, None, None, 75.9380016349999, 97.0969776059763, 90.0989972380236, None, None, None, None, None, None, 87.7150905470142, None, 93.3996945780012, None, 105.24580948002]"
CCCC[C@@H]1C=CC(=O)C1,"[None, 86.833440401993, 88.5440299360259, None, None, None, None, None, None, None, 100.212559791029, None, None, 96.1268486920357, None, 96.5221793620364, None, 97.3561388230354, None, None, 110.311689637035, 114.893760355023, 91.4236687370321, None]"
CC(C)[C@@H]1C=CC(=O)C1,"[87.578921094037, None, None, None, None, None, None, None, None, None, None, None, 94.8573979850305, None, None, None, None, 109.967187196013, 114.803399059037, 90.9819024010417, None]"
C/N=c1\ccccn1O,"[89.1269857970165, None, None, None, None, None, None, 53.3658753959888, None, 85.6819613870109, None, None, 113.346323161007, 110.179912747011, 115.624808340032, 114.572475747014, 84.226768016011]"
COn1ccccc1=N,"[53.9488312570151, 34.6585770879934, None, None, None, None, None, None, None, 98.2992848500083, None, None, 113.169365623025, 115.137861356013, 110.439073963999, 113.971949634032, 97.8386932440298]"
Cc1nn(C)c(N)c1C#N,"[None, None, None, None, None, 115.082640564046, None, None, None, None, 91.6100389100253, None, None, None, None, None, None, None]"
CC[C@H](C)CNC(C)=O,"[88.4505310950122, None, None, None, 97.5650993199715, 97.8267705729886, 89.1564787200134, None, 99.4118583070173, None, None, 96.6558387790199, None, None, 99.4896694229992, None, None, 92.4427433530274, None, 106.013252987008, 97.3812391830076, None, None]"
C=C(C=O)[C@H](C)O,"[None, 96.593087879, None, None, None, None, 110.074491235027, None, 90.3600409820423, None, 100.845088863037, None, None, 108.139253479027]"
C=C(C=O)[C@H](O)CC,"[None, 96.2893735229821, None, None, None, None, 90.00549839701, 109.813447491044, None, 90.3041926810406, None, 107.576377906021, 97.1616110330271, None, 98.8816132020362, None, None]"
C=C1CC[C@H](C(C)=O)C1,"[None, None, None, None, None, 84.478399124982, None, None, None, 109.866785756017, None, 83.6080441420393, None, 97.0197939990285, None, None, 94.6553400870056, None, None, 83.3488829250159, None]"
O=C1/C=C\C=C/C(=O)CC1,"[None, None, None, None, None, None, None, None, None, None, 104.226107355026, 96.3891474540156, None, None, 87.1685302080387, None, None, None]"
CC(=O)N[C@H](C#N)CO,"[91.1256019619642, None, 97.8330456630084, None, None, None, None, 98.4856550230015, 97.4816406230038, None, None, 109.026551204998, None, 91.8685726180146, None, 106.936318725996]"
CON[C@H](C)C(=O)O,"[53.5258901910128, 53.9764416530167, None, None, None, None, 110.149792315016, 95.5501679210293, None, None, 80.7020499630282, None, 100.974355717032, None, None, 111.554784966035]"
C#CC[C@H](O)C(C)C,"[None, 125.765981289004, None, None, None, 88.3708374520351, None, 131.692176285023, 89.2524875970207, None, None, 104.479620991028, 96.1852070290311, None, None, None, None, None, None]"
CCOC[C@H](C)OC(C)=O,"[87.6059039810045, 85.5953651449799, 86.1469455559784, None, None, None, 100.760375148037, 94.4256717929791, None, 101.367803860037, None, None, 93.737921929039, None, 94.9000685970298, None, None, 101.688460959012, None, None, 97.3115856840052, None, None]"
CCOC(=O)/C(C)=C/O,"[None, 93.1681437570151, None, None, 105.966817320983, 105.532581093009, None, 112.96354267101, 101.374078950057, None, None, 95.715830297039, None, 87.700657840015, None, None, 105.28408752903, 81.6251157020162]"
Cc1ccnc(N)c1C=O,"[101.856005862017, None, None, None, None, 111.465678688046, None, 103.604873445025, None, None, 91.7255005660191, None, None, 119.05100748005, 105.002963497062, 102.56760106804, None, 88.6507064660419]"
CN(C)C1=NC1(C)C,"[None, None, 91.1714101190269, None, None, 88.248473197023, None, None, 92.1998973700341, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)/N=C/N(C)C,"[89.2794704839882, 91.3935483049655, None, None, 96.1990122269962, None, None, 92.401327759025, None, 101.34395851799, None, None, 95.4271761570187, None, 106.370933116997, 92.1076535470173, None, None, None, None, None]"
CCOc1ccc(CO)o1,"[88.6908670420475, 47.5632996729786, 107.94409818002, None, None, None, None, 77.6128231560518, None, None, None, None, None, 94.2367915839923, None, 117.375558450035, 117.996164851002, None, None, 103.795636181043]"
COC(C)(C)C(=O)NN,"[83.7649213919999, 79.7777292060077, None, None, 85.8576639069954, None, 83.7561362660221, 84.1546044810505, 95.434078756037, None, None, None, None, None, None, None, None, 83.9217986420319, 83.1606302250274, None]"
Cc1c(O)cccc1CO,"[103.47497908196, None, 112.550014239984, None, None, None, None, 97.7690397449916, 84.2870088800015, None, 89.7093141490087, None, None, 87.2814818280032, 111.744292684021, 111.330136743996, 111.700994563023, 82.8085976759888, None, 102.88386560399]"
CC(C)[C@H](O)CCO,"[88.8213889139676, None, None, None, None, 88.0984985460093, 96.5297094699817, None, None, None, 96.4374656470006, None, None, None, None, 104.055424906993, 98.7040281549852, None, 94.2418116560152, None, 104.413732546016]"
CC(C)[C@@H](O)C[C@H](C)O,"[88.8458617650129, None, None, None, None, None, None, None, None, None, None, 94.5267007420094, None, None, None, None, 104.185319270022, 98.7868593430258, None, None, None, None, None, 104.561197161]"
CC(C)CN1CC(O)C1,"[88.1618769550276, None, 80.2427133750109, 81.9357326569811, None, None, 99.4664515899864, None, None, None, None, None, 95.7246154230169, None, None, None, 91.4255512640273, None, None, None, 96.7863606510114, 102.155327655011, None, None]"
CCCCN1CC(O)C1,"[89.1909917149976, 87.5663709139973, 81.5874651620043, 81.2461002660101, None, None, 99.4482538289967, None, None, 100.233895097046, None, None, 97.051796958019, None, 97.3887692910243, None, 91.0772837690149, None, None, None, 96.8553866410155, 102.005353004033, None, None]"
COC(=O)N1NC1(C)C,"[None, 99.9464959749872, None, 78.4806681030009, None, None, 97.3511187510124, None, None, 98.4549070820078, None, None, 84.6936347120093, None, None, None, None, None, None]"
CN(C)C(=O)N1NC1(C)C,"[None, None, 95.6141738389747, None, 73.6444562400121, None, None, 96.268038217036, None, None, 92.0135271970053, None, None, None, None, None, 86.0967448360338, None, None, None, None, None, None]"
CCN(CCCCO)N=O,"[79.5173129709875, 68.5409255429848, 69.9490557390322, 78.1650310759774, 89.8781140700106, 86.6207148510307, 95.9818941130093, 41.5981991189864, None, 100.499331404054, None, None, 85.5953651450155, None, 87.398826011028, None, 95.1071465670063, None, 95.642411744046, None, 92.4690987309965, None, 103.181304870024]"
C1=C(N2CCCCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 112.119543066001, 90.8827559790066, None, 98.8627879320124, None, 97.9077192340339, None, None, None, None, None, 92.224370221008, None, 90.1347652510047, None]"
O=C1CCCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, 91.6822024450214, None, 98.6280995660342, None, 91.2862442660224, None, 117.58577396504, 117.721315909018, 118.484994362016]"
COC(OC)(OC)C1CC1,"[87.8205120588907, 93.2246195670152, None, None, None, None, 96.0666078280095, None, None, None, 95.6775522480643, None, None, None, None, None, None, None, None, 106.230998610029, None, None, None, None]"
CC1=C[C@H](N)CC(C)(C)C1,"[100.497448876987, None, None, None, None, None, 86.2504845410023, None, None, None, 88.1700345720427, None, None, 108.656320895041, None, 99.7670284010123, None, 98.3300327910377, None, None, None, None, None, None, None, 85.6838439140418, None]"
NN1CCCOC1=O,"[79.7036831440163, None, None, None, None, None, None, None, 82.6529754439894, None, 90.8664407450122, None, 98.4624371899888, None, 95.248963601005, None]"
COC[C@H](O)C(=O)OC,"[85.0186843739734, 86.6320100130022, None, None, None, None, 102.829272321021, None, 95.6995150630089, None, None, 95.3380698790297, None, None, 108.227732248017, 98.7862318340273, None, None]"
Nn1ccccc1=O,"[69.599533226023, None, None, None, None, None, None, None, 85.3085935320262, None, 113.475590015037, 115.130331248032, 109.833527779029, 114.244288540022]"
c1ccn(-n2cnnc2)c1,"[None, None, None, 60.6462348140132, None, None, None, None, None, None, None, 117.907058573013, None, 119.895007085023, 118.754195723014, None, None]"
CCCC(=N)OC,"[88.6356462500086, 82.4402498929557, 100.045642396987, None, 98.6902229569844, 81.3088511659587, 100.118433441017, None, None, 96.0371149050126, None, 91.2542413069961, None, 97.6121624949953, None, None, None]"
C[C@@H]1CC(=O)N(C)N1,"[None, None, None, None, None, 67.4929855130267, None, None, 102.546265762022, None, None, None, 95.3857605630163, None, 91.7324031650374, None, None, 74.9113969110236]"
CCCCOC(=O)C1CC1,"[89.2016593679706, 88.5685027869997, None, 93.907976868002, 102.131482312999, None, 104.293250817999, None, None, None, 100.309196177035, None, None, 97.0135189090086, None, 98.1944908470232, None, 95.991934256984, None, None, None, None, None, None]"
Cc1ccccc1N=N,"[107.160339439001, None, None, None, None, None, 65.6888971379802, None, None, 89.6151877989967, None, None, 111.26424829902, 111.025794879015, 111.164474368022, 112.345446306001, 64.5882463520125]"
C[C@@H]1CCOC(=O)N1,"[None, None, None, None, None, None, None, None, 101.296895343038, None, None, None, 99.5969734620136, None, 95.2941442490336, None, 109.194096108039]"
CC1(C)CNC(=O)OC1,"[88.5848180209942, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.9994726529973, None, 109.199743688989, 95.4999672010133, None]"
Cc1cc(C)n(CCN)n1,"[108.105367993005, None, None, 110.73902326599, None, 91.8309220780026, None, 87.37372565102, None, None, 91.1914904070476, None, None, 118.519507357036, 89.4156399370368, None, None, None, None, 91.047790846018, None, 98.4731048430332, None]"
N#CCNCCO,"[None, None, 75.7089608500075, 88.2120776750079, 83.3011922409936, 96.8867620910076, 82.530611189013, None, 96.5309644880142, 93.8916616340075, None, 92.6567239220222, None, 106.701630360018]"
CC(C)(NCCO)C(=O)O,"[66.0409296869118, None, 71.8359753019053, 84.2644185559159, 80.8570446858866, 95.4635716788912, 84.9289505868789, None, 108.128585825875, None, None, None, None, None, None, 93.9086043768934, 92.3630497098719, None, 92.9855386378698, None, 102.1848205779, None]"
C=CC(C=C)CO,"[None, 85.2998084060127, None, None, 62.2940734479905, 97.0335991969936, None, None, None, 76.1362944789987, None, None, None, 93.6293628719921, None, 103.181304870024]"
C=C/C=C/C[C@H](O)CC,"[None, 115.208142363979, None, None, None, None, None, 90.7716868860374, 110.277804151013, None, 107.248190699029, None, 107.033582621036, 80.5765481630241, None, None, 105.578389250036, 98.0118857280206, None, 100.619185623037, None, None]"
CCN=C1CCCC1,"[76.8905602969848, 74.0372768739834, None, None, None, None, None, None, 100.628598258013, None, None, 82.8286779640451, None, 87.1892380050221, None, 96.896802235018, None, None, None, None, None]"
CCCC(=O)N(C)C(C)C,"[89.4482704049901, 85.1347735390013, 83.9042283900049, None, 91.7675436689843, 88.3143616419993, 88.0834383300116, None, None, 99.9753613890213, None, None, 97.6316152740176, None, 92.8857647070146, None, 90.6079070370229, None, None, 94.0981120950214, None, None, None, None, None, None]"
CC(=O)[C@@H]1CCCN1C,"[85.3148686220103, None, None, None, None, None, None, 78.4769030490104, None, 94.1778057380342, None, None, None, 95.4692192600196, None, 96.3954225439997, None, 90.4165167920424, None, 91.2303959650207, None, None]"
CC(=O)[C@@H]1CCCCN1C,"[82.878251175027, None, None, None, None, None, None, None, 79.886288263019, None, 96.128731219031, None, None, None, 97.7188390250114, None, 98.0012180750118, None, 99.5925808990247, None, 91.3169922070161, None, 91.9030856130344, None, None]"
CN1CCN(C)[C@H](C=O)C1,"[83.5685110749964, None, None, None, 81.3226563640308, None, None, None, None, None, 92.4220355560083, None, None, 92.3674422730035, None, 92.4433708620258, None, 92.878234598998, None, None, None, 89.3905395770288, 90.2778373030001, None]"
CC[C@H](C)[C@H](N)CN,"[87.5174252120139, None, None, None, None, None, 87.2124558379991, 99.9690862990015, None, None, 95.6399017080167, None, None, None, None, None, None, 98.9845246780261, None, 90.025578684995, None, 98.0928343889945, None]"
CC1=NN=C(N)NNC1=O,"[97.1591009969621, None, None, None, 105.425904563029, None, None, None, None, None, 88.6337637230133, None, None, 84.7425804140284, None, 77.5331295130033, 84.0836959640155]"
NC1=NNC(=O)C=NN1,"[None, None, None, None, None, None, None, None, None, None, None, 96.5234343800332, 107.293371347022, 89.01654421301]"
C=C(C)CC(=C)OCC,"[None, 99.0083700200015, 86.7888872629984, 88.4009578840304, None, 100.34872924397, 65.5169596719862, 88.7642855949691, 110.464174324007, None, 88.1480717570268, None, None, 81.1469538440107, None, 117.053018823993, None, 95.1937428090017, None, 101.468832808996, None, None]"
CN1C(=O)N1C,"[68.217758408016, None, None, None, None, None, None, None, None, None, None, None]"
OCc1nccn1CO,"[87.176060315984, 108.710286668976, None, None, None, None, 83.2535015569357, 94.7877444859923, None, 104.582532467018, 88.3369519660136, None, 115.774155482012, 118.906680409986, 96.3966775619965, None, 109.038473876004]"
CC(C)=C1N(C)N=NN1C,"[94.9057161780155, None, None, None, None, None, None, None, None, None, 80.5991384870027, None, None, None, None, None, 90.9906875270195, None, None, None, None, None]"
CCOC(=O)C[C@H](C)C=O,"[90.3826313060209, 96.1864620469566, 101.987155242971, None, 94.5511735929832, None, None, None, None, 101.476362917013, None, None, 96.2623906360146, None, 93.2848604310058, None, None, 100.366927004996, None, None, 89.1514586479904]"
O[C@@H]1CCCOCC1,"[None, None, None, None, None, None, None, None, 103.370185079011, None, 96.1337512910183, None, 94.3748435640361, None, 91.4324538630099, None, 91.5592106810109, None, 95.870197511006, None]"
N#CCC(=O)N=C(N)N,"[None, None, None, None, 101.530956199982, None, 110.534455332008, None, 89.5831848400061, None, 117.33916292802, None, None, None]"
ON/C1=N/CCCCCC1,"[64.873762947005, 84.5053820120209, None, None, None, None, None, None, None, None, 71.7154935739955, 77.5914878499986, None, None, 98.0903243530009, None, 94.8881459260242, None, 95.850117223021, None, 96.5215518530023, None, 96.4318180660148, None]"
C[C@@H]1CN(N)C(=O)O1,"[None, None, None, 76.179592600032, None, None, None, None, None, None, None, None, 92.4389782990369, None, 82.3404759620293, None]"
O=C1CCC=N1,"[None, None, None, None, None, None, 92.6855893360207, None, 87.4496542400067, None, 104.91824978199]"
CC1(C)CCNC(=O)C1,"[86.7913972989921, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.4279241950046, None, 89.143301031011, None, 107.698742160997, 93.5822996970039, None]"
C=C/C=C/CCCO,"[None, 115.088288145103, None, None, 69.2487556951239, 86.1243552321068, 94.6415348890761, 110.551398075107, None, 107.083155832125, 108.073365034122, 107.01852240511, 76.8993454231053, None, 97.0982326241158, None, 92.8556442751264, None, 103.422895835128]"
C=C(C=O)CCC=C(C)C,"[None, 96.6627413780025, None, None, 63.4901056020028, 100.446620648009, None, 98.9864072049857, None, 110.467311869034, None, 90.1027622920141, 90.3330580950034, None, None, None, 106.540988056031, 87.5349954640052, None, None, None, None, None]"
O=c1ccc2cc[nH]c2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 114.716802817006, 110.050645893016, 118.293604117036, 118.90354286503, 82.4615851990089, 84.4401210760073]"
CN(C1(O)CC1)C1(O)CC1,"[79.5380207679352, 89.3685767620129, 101.149430727982, None, None, None, None, None, None, None, None, 93.1292381990063, None, None, 90.8582831279971, None, None, None, None, None, None, None, None, None]"
C[C@@H]1OCCC[C@]1(C)N,"[None, None, None, None, None, None, None, None, None, 101.535348763042, None, None, None, 94.800294666032, None, 97.9133668150196, None, 99.0215477090396, None, 100.510626566025, None, None, 99.4419787390126, None]"
O=C1CCCO[C@@H]1O,"[None, None, None, None, None, None, None, None, 90.6926207519873, None, 98.5584460669961, None, 95.3675628019909, None, None, None]"
CN(C)[C@@H]1CCCO[C@@H]1O,"[77.8839070439737, None, None, None, None, None, None, None, None, None, 90.9655871670115, None, None, None, None, None, None, 97.2833477790051, None, 98.5415033240032, None, 96.2686657259987, None, None, None]"
CO[C@@H]1OCCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 97.6542055980319, None, None, None, 96.2435653660264, None, 99.2926315970329, None, 98.47435986103, None, None, 101.369058878034, None]"
CO[C@H](C)[C@H](C)C=O,"[85.0732776570139, None, None, None, None, None, None, 95.0977339319944, None, None, None, 100.289115889014, None, None, None, 99.8147190849989, None, None, 87.7527410869905]"
CC(=O)c1ccc(CO)o1,"[87.1346447219816, None, 105.622314879961, None, None, None, 106.339557667005, 77.9698757770064, None, None, 94.8423377689972, None, None, 119.253692887002, 118.62869392301, 77.3329541420093, None, 103.492549334023]"
C=CC(O)(C1CC1)C1CC1,"[None, 93.0438969750434, 82.2124641260315, 77.4390031629913, None, None, None, None, None, None, None, 109.346580795046, None, 107.023542477026, 107.401930404033, None, None, None, None, None, None, None, None, None, None]"
O=C1C=C(O)CCO1,"[None, None, None, 115.280933408009, None, None, None, None, 118.768628430049, 87.2607740310198, 88.159366919034, None, None, None]"
C=CCOCC(C)(C)CO,"[None, 96.493941456965, 71.681608087974, 87.5293478829838, 86.5592189690076, 88.7887584460144, None, 86.5441587530099, 98.134249982997, 109.714928578008, None, 107.299646437006, 80.5872158159971, None, 94.8617905480194, None, None, None, None, None, None, None, 92.7746956140097, None, None]"
C/C=C/CCCN,"[101.411101980999, None, 99.5687355569779, 74.0604947069961, 81.3000660399808, 86.4726227270122, 86.539766190021, None, None, 106.465686976007, 106.506475061011, 83.7988068780214, None, 97.5776495000111, None, 90.2389317449913, None, 97.8393207529925, None]"
CCN(CC)CC#CCN,"[82.5883420170099, 80.4328486019945, None, None, None, 116.050886950991, None, 115.78921569801, 75.5131780420381, 99.7174551900304, None, None, 92.8813721439901, None, None, None, None, None, None, 78.7573995720512, None, 79.8655804660356, None, 100.594085262993, None]"
CN(C)C(=O)NN=O,"[87.1371547579752, None, None, None, 64.9195711039964, None, None, 91.8246469880185, None, None, None, None, None, 79.4068713870166]"
CCCCC1=NNC(=O)C1,"[89.9389824429996, 88.258513340962, 73.4907165349722, 104.67603130796, None, None, None, None, None, None, 100.162359071013, None, None, 96.8698193480147, None, 97.4032019980235, None, 82.7834973160165, None, 99.8241317200108, 78.2679425519672, None]"
C1NC[C@@H]2COC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 93.3940469970155, 90.3092127529922, None, None, 93.9324497190116, None, 93.940607335991, None, None]"
CC1=C[C@H](C)OCC1,"[100.896544600978, None, None, None, None, None, None, None, 88.1775646800237, None, None, 109.973462286033, None, 102.008490549025, None, None, 94.8919109800147, None, 86.8127326050453, None]"
CC1=CC(C)(C)OCC1,"[100.728999698045, None, None, 69.5148195110228, None, None, None, None, None, 88.2378055440143, None, None, 109.75885420804, None, None, None, None, None, None, 93.6425405610301, None, 86.564866550029, None]"
CCN(CC)NC(=O)OC,"[85.0343720990408, 69.1646694890151, None, None, 73.357684626987, 83.5754136740147, None, 99.9301807410284, 92.7426926549835, 100.338689099996, None, None, 92.9196501930361, None, None, None, None, None, None, 83.1844755670743, None, None, None]"
COC(=O)[C@H](O)CC(C)=O,"[None, 104.0836628121, None, None, None, None, 85.9040995731278, 87.9409937871216, None, 99.0981038071317, None, None, None, 109.089302105161, 96.7286298231215, None, 95.1592298141602, None, None]"
COC(=O)[C@@H]1CC(C)=NO1,"[None, 100.144161309988, None, None, None, None, 107.771533204992, None, None, None, 98.5157754550325, None, None, None, 84.7130874909959, None, 88.436098388013, None, None]"
N/C=C1/C=COC1=O,"[116.520891192017, None, None, None, None, None, None, None, 87.0744038580266, None, 108.797510420005, 117.538083281017, 116.535323899016]"
NC=C1C=CC(=O)C=C1,"[112.369291648012, None, None, None, None, None, None, None, None, 79.150847715021, None, 107.33666946802, 106.579266105006, 112.409452224018, None, None]"
N/C=C1/C=CNC1=O,"[116.355228816007, None, None, None, None, None, None, None, 84.5718979660313, None, 108.254087626022, 116.990267924009, 116.422372279016, 88.4348433700162]"
C=C/C=C/C#CCC,"[None, None, None, None, None, 118.377690323002, 73.4179254910133, None, None, None, 109.490907865038, 99.8015413960322, 81.6903766380298, None, 101.845338209044, None, None]"
CCC#CC=O,"[77.7872706580037, 126.296853902947, None, 115.332389145986, None, None, None, None, 84.7086949279713, None, 86.6037721080021]"
C=CCc1nccnc1C,"[None, 89.3535165460153, None, None, None, None, None, None, 100.760375148037, None, 109.432549528043, None, 106.235391173054, 77.65988633104, None, 107.042995256048, 106.844702412049, 91.154467376034, None, None]"
C=CCc1cncc(C)n1,"[None, None, None, None, None, None, None, 100.663111253033, None, None, None, None, 106.386620842029, None, None, 106.770028841024, 106.572363506023, 90.8156125160335, None, None]"
C=CCc1cnc(C)cn1,"[None, None, None, None, None, None, 101.134998021018, None, None, None, 109.568091472022, None, 106.385365824032, None, None, None, 90.6229672530205, None, None, 106.00446786103]"
C=C(C)C(=O)NO,"[None, None, 97.6523230710009, None, 79.0542113290153, None, None, None, 88.689612024015, None, None, 83.747978649007, 80.6198462840218]"
C=C[C@](C)(O)CCC,"[None, None, None, None, None, 89.5825573309721, 87.9303261340415, 109.312695309025, None, 107.41134303901, 102.015393148007, None, None, 105.44723986901, 98.1775481040303, None, 95.7679135440145, None, 100.002971785023, None, None]"
CCOc1ncncc1N,"[89.9414924790289, 68.387813346979, 106.113026918006, None, None, None, None, None, 109.491535374001, None, 101.491423133046, None, None, 95.9316933930291, None, 107.985513773915, 106.439331598002, 91.1111692550363, None]"
CCC(=O)N1CCNC1=O,"[85.8827642670033, 90.2257540559889, None, 100.426540359952, None, None, None, None, None, None, 100.455405774022, None, None, 91.4224137189996, None, None, None, None, None, 105.756601806014]"
CCc1nc(C)no1,"[None, None, None, None, 112.86439624901, None, None, None, 100.481133643029, None, None, None, None, 93.4812707480093, None, None]"
Cc1noc(CC(=O)O)n1,"[113.454254708984, None, None, None, None, None, None, None, None, None, 93.6255978179659, None, None, None, None, 113.971949633961]"
COCc1noc(C)n1,"[84.90134019102, 74.3610715180219, 104.822868414017, None, None, None, 114.539217770027, None, None, 96.1111609670397, None, None, 84.3554073610429, None, 93.1129229650118, None, None]"
CC(=O)OOCC(C)C,"[None, None, 78.7297891759783, 39.3642670789907, None, 87.566370914033, 88.083438329976, None, 97.5795320270064, None, None, 96.958298117041, None, 94.967839569037, None, None, None, None, None, None]"
CCCCOOC(C)=O,"[88.8326840759748, 88.7812283379977, 88.8715896340192, None, 40.8696611700066, 78.5672643449962, None, None, 99.615171223039, None, None, 96.5479072310071, None, 97.3555113140369, None, 96.1657542500088, None, 97.5832970810325, None, None]"
CN(C)[C@@H]1CCCC1=O,"[76.2442260270115, None, None, None, None, None, None, None, None, 91.9419911710432, None, None, None, None, None, None, 96.3012961940233, None, 96.5309644880499, None, 89.7745750850223, None]"
CC1=CC(=O)N(C)C1,"[107.945980707015, None, None, None, None, 94.6835779920413, None, None, 87.452164276036, None, None, 116.973325181052, 91.7004002060468, None, None, None, None]"
CC1=CCN(C)C1=O,"[111.369669810968, None, None, None, 95.5846809160135, None, None, None, 88.6274886330292, None, None, None, 74.81789807001, None, 91.6589846120087, None, None]"
CC(=O)[C@@H]1CC=C[C@H](C)C1,"[84.736932833007, None, None, None, None, None, None, None, None, None, 94.777704341982, None, None, None, 84.0774208739956, None, 107.886994860986, 108.252205098991, None, 101.077894701984, None, None, 98.0445161960095, None]"
C=C[C@@H]1CC[C@H](CC)[C@@H]1C,"[None, None, None, None, None, None, 88.6871019879857, None, None, None, 109.481495229991, None, 105.142898003994, None, 95.0036075820181, None, 95.1153041840214, None, None, 96.3590270220203, None, 99.762008329025, None, None, None, 98.6136668589993, None, None]"
C=C(C)CCCC(=O)O,"[None, 98.5025977660301, 97.4985833659611, 77.1603891670526, 85.9329649870192, 96.14943901605, None, 111.745547702017, 110.624816628029, None, 88.2032925490301, None, None, 87.1239770690442, None, 97.571374410027, None, 92.839956550059, None, 112.853101087039]"
C=C(C)CCOO,"[None, 98.7830942890353, 96.8930371810275, 74.7149865940201, 69.2299304250287, 42.7019874500175, 110.114024302035, None, 87.8161194960445, None, None, 86.6571103730458, None, 94.3786086180266, None, None]"
CC1=CN(C)[C@H](C)CC1=O,"[106.629466825022, None, None, 71.8416228829624, None, None, None, None, None, None, 88.0238249750195, None, None, 106.950751432995, 89.0993754010149, None, None, None, 100.786730526006, None, None, 92.3147315169939, None]"
CNn1c(=O)[nH]n(C)c1=O,"[None, 68.02009307298, None, None, None, None, 69.1025460980293, None, None, None, 96.2479579291223, None, None, 88.0250799931233, 78.3150057270268, 95.4905545660371, None, None]"
CN1C=CC=C(C#N)C1,"[65.0005197649703, None, None, None, None, None, None, None, None, None, None, None, 108.273540405009, 115.324859038005, 111.004459572998, 69.3522946800051, None]"
CC=C1C=CC(=O)C=C1,"[103.645034020995, None, None, None, None, None, None, None, None, 74.0561021440072, None, None, 106.692217725006, 107.541237402003, 112.630335392031, None, None]"
CC(C)=C1C=CC(=O)C=C1,"[97.3504912420139, None, None, None, None, None, None, None, None, None, 74.0059014240269, None, None, None, None, None, 105.948619560029, 112.284577933012, None, None]"
C=C1C=CC(=O)C(OC)=C1,"[None, None, None, None, None, None, 101.355253679997, 64.2594316359866, None, None, 111.540979767999, None, 110.127201991001, None, 96.8855070729751, None, None, None]"
C[C@]1(N)CC=CC=C1O,"[None, None, None, None, None, None, None, 116.729851688989, None, 101.201513974993, None, None, 100.761002657035, None, 76.1005264660176, None, 110.297884438998, 109.329010543019, 113.039471260032, 74.437627616007]"
COc1[nH]c(=O)ncc1O,"[41.5210155120386, 104.145786202943, None, None, None, None, None, None, 106.752458588997, None, 97.6573431429883, None, None, 78.3294384339903, 100.306686141005, 72.0154428760229]"
C=C1C=CCC(C)(C)[C@@H]1C,"[None, None, None, None, None, 86.281232481996, None, None, None, None, 110.696352654027, None, 109.349090831004, 108.14176351502, 80.6443191350313, None, None, None, None, None, None, None, None, 99.4181333970371, None, None]"
CO[C@H](C)NC(C)=O,"[82.6529754439894, None, None, None, 96.4431132279863, 88.7278900729897, None, 92.3586571470257, None, None, None, 98.8000370320282, None, None, 105.069479451037, 97.4170071960243, None, None]"
C=CCOCC(OC)OC,"[None, 95.9599312979934, 73.9174226550006, 84.3077166769493, 83.151845099014, 88.6720417720237, None, None, None, 109.717438614001, None, 107.178537200027, 79.9214287670016, None, 94.0529314470284, None, 92.7288874570183, None, None, None, None, None, None]"
C=CCOCC=O,"[None, 95.9549112260061, 71.1287726589787, 76.217870648971, 78.7090813790306, None, 109.777051969029, None, 106.389758387021, 80.1347818270337, None, 79.100646995005, None, 86.4770152899298]"
C[C@@H]([C@@H](C)O)N(C)C,"[None, None, None, None, None, 76.7493707719846, None, 98.862160423014, None, None, None, None, 100.307941159038, None, None, 101.298150361035, 91.8026841730383, None, None, None, None, None]"
CC1=CC2=NCCN2N1,"[109.657825258974, None, None, None, None, None, None, None, None, None, 89.5863223850339, None, None, 119.271890648027, 84.095618635021, None, 94.4457520810354, None, 65.0306401970013]"
C[C@@H]1C=CCCO1,"[None, None, None, None, None, None, None, 102.026060801016, None, None, None, 109.509733135026, 107.720077467015, 85.2458426320063, None, 94.9452492450227, None]"
Nc1cccnc1C=O,"[113.864645595018, None, None, None, None, None, 98.7717991269568, None, None, 98.8772206390117, None, 111.701622071986, 111.670874130992, 107.538727366009, None]"
N#CCc1ccon1,"[None, None, 99.6465466729955, None, None, None, None, None, 85.0544523869901, None, 121.232856272999, 117.829247456996]"
N#Cc1cocn1,"[None, None, None, None, None, None, None, 121.181400535022, 118.594808437025]"
NCCc1ccon1,"[87.0336157730226, 73.6739491630089, 108.397159677982, None, None, None, None, None, 97.5418814870301, None, 90.210693840027, None, 89.5662420970132, None, 119.923872499022, 116.898651610027]"
CCc1ccc(CN)nc1,"[None, 102.467827136971, None, None, None, 91.9081056850218, 77.5739175980073, None, None, None, 100.100863189026, None, None, None, None, None, 111.573610236023, 75.0293686030111, None, 100.336179064002, None, 105.189333669984]"
CN1C2CCC1CC2,"[80.0387729500264, None, None, None, None, None, None, None, None, 90.9141314289988, None, None, 105.590939430004, None, None, None, None, None, None, None, None, None]"
CN1C(=O)C=C[C@@H]1O,"[98.567858702008, None, None, None, None, None, None, None, 92.5682451529959, None, None, 116.360248887995, 114.646521809005, None, 105.393274095004]"
CC1(C)C(C(N)=O)C1(C)C,"[None, None, None, 96.372204710987, 99.2135654630185, None, None, None, None, None, None, None, None, None, None, None, 103.648171566023, 111.435558256015, None, None, None, None, None, None, None]"
CC[C@@H]1COCCN1,"[89.3152384970406, None, None, None, None, None, None, None, 99.561832958031, None, None, 97.5657268290412, None, None, 95.5696207000158, None, 95.4679642420228, None, 91.6301191980459, None, 93.4655830230489]"
CC(=O)CNC(C)C,"[86.671543080045, None, 75.9467867610134, 78.2503723000116, 83.3288026370309, 81.5554622030494, None, 95.0694960270301, None, None, 71.8949611480417, None, 94.927051484033, 89.2148370570444, None, None, None, None, None, None]"
C=C1CN1C(C)C,"[None, None, None, 71.2661971300241, 86.2128340009904, None, None, 109.515380716048, None, 100.446620648044, None, 94.3886487620369, None, None, None, None, None, None]"
CC(C)N1CCC1=N,"[80.6141987029647, None, 83.7768440629698, None, None, None, None, None, None, None, None, 89.1514586479904, None, None, None, 93.6155576739912, None, 97.7828449429924, None, 95.4183910310053]"
CC1=C(C)C(=O)N(C)C1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.386766235006, None, None]"
N[C@@H]1C=CN=NC1=O,"[None, None, None, None, None, None, None, None, 100.846971390032, None, None, 109.454512343023, 112.667358423044]"
COc1cnncc1OC,"[67.4892204590362, 99.2763163630384, None, None, None, None, None, None, None, None, 97.5487840860483, None, None, 106.518397732053, None, None, None, None]"
Nn1ncc2ccncc21,"[74.3635815540156, None, None, None, None, None, None, None, None, None, None, 82.97990763302, None, 115.397022573001, 112.738894449006, 107.688074507989, 106.364658027013]"
O=c1cn[nH]cc1O,"[None, None, None, None, None, None, 120.195583896014, None, 110.393893316041, 92.8361914960328, 114.283821607029, 90.1667682100309]"
NNC(=O)CC1CC1,"[80.8150015830284, 82.3122380569936, None, None, None, None, None, None, 83.5515683320392, None, 80.5765481630241, 91.2843617390271, None, 103.61679611603, None, None, None, None]"
CN1CC[C@H](CC#N)C1,"[79.4244416390436, None, None, None, None, None, None, None, None, 91.9012030860392, None, None, 89.462703112025, None, 96.3270240630297, None, None, 92.3799924530432, None, 89.4532904770131, None]"
Nc1cnccc1C=O,"[112.893889172043, None, None, None, None, None, 102.553168361041, None, None, 98.4592996450324, None, 105.276557421049, 108.499443645045, 112.233749704033, None]"
CCOC(=O)C(C)=C1CC1,"[None, 93.2170894589629, None, None, None, None, None, None, None, None, 101.409219454004, None, None, 95.6863373740065, None, 89.2600177050016, None, None, 95.3261472079885, None, None, None]"
C=C1C[C@]1(C)C(=O)OCC,"[None, None, None, None, None, None, 99.7325154059924, 94.1583529589763, 90.1717882820182, None, 106.818347034009, None, 97.0204215080269, None, 98.2089235540225, None, None, 96.1506940340112, None, 101.46569526404, None, None]"
C=CCCC/C=C/C(C)=O,"[None, 99.9289257229959, 75.8081072720425, 72.6172240070374, 100.52066671, None, 97.2450697299947, None, None, 109.726223740015, None, 106.383483297036, 84.6202161590163, None, 98.119189767035, None, 80.8162566010252, None, 104.857381409037, None, 94.6114144570452, None, None]"
Cc1c(O)cccc1C#N,"[106.916865946938, None, 113.217056306976, None, None, None, None, None, None, None, 90.1404128320261, None, None, None, 111.952625671994, 112.004708919005, 113.66384271499]"
CC1(C)C=NC(=O)NC1,"[73.5986480830207, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.3777234750243, 107.035465148031, None, None]"
N[C@@H]1CCc2nc[nH]c2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.1332443110073, None, None, 97.8681861670267, None, 88.4254307350399, None, 115.021772191021, 90.9649596580131, 85.7610275210253, None]"
CC1=NN(C)CC=C1,"[None, None, None, 73.4932265710015, None, None, None, None, 83.7115831269919, None, None, None, None, None, 63.6206274739943, None, None, 110.929786002008]"
COC1=NN(C)CC=C1,"[55.1210180690162, None, None, None, 71.719258627986, None, None, None, None, 97.6065149140453, None, None, 91.4744969660108, None, None, 63.2478871280079, None, 110.311689637035, 112.836785853045]"
O=C[C@H]1CCC[C@@H](C=O)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.7401743310288, None, 97.5575692120262, None, 97.7288791690217, None, None, None, 99.8611547510243, None]"
O=C[C@@H]1CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 86.3621811430057, None, 96.4876663670165, None, 95.7277529680089, None, 97.5280762890293, None, 96.4895488940117, None, None, 109.178408383007]"
COC(OC)C(C)(C)O,"[None, 89.4589380579988, None, None, 83.907365934997, 83.8006894050166, None, 98.0614589390024, None, None, None, 95.7214778779891, None, None, None, None, None, None, None, None, None, 105.010493605007]"
C(=C1CCC1)=C1CCC1,"[None, None, None, None, None, None, None, None, None, None, 86.6533453190196, None, 98.8314124820203, None, None, None, None, None, None, None, None, None]"
CCC/C=C/CCOCC,"[89.5599670069934, 73.8414940659783, 99.5128872560119, None, 100.65809118101, 72.0530934159992, 86.2228741450007, 87.1258595959681, 87.4659694740011, 100.059447595023, None, None, 97.2224794060161, None, 84.0278476630138, None, 106.084161504007, 106.736143355002, 85.3870321570065, None, 93.9104869039957, None, 93.6224602730095, None, 101.310073032004, None, None]"
CC/C=C/CCCOCC,"[75.3205327789894, 99.2938866149941, None, 99.3823653839491, 75.0099158239889, 85.885274302997, 85.3054559869628, 87.04428342596, 87.2036707120213, 100.256485421025, None, None, 83.3877884830247, None, 106.456274340995, 106.438076580006, 83.7693139550245, None, None, None, 92.7665379969946, None, 93.4787607120156, None, None, None, None]"
CCCC(C)(C)CC=O,"[88.144306702965, 86.6627579539602, 82.5644966749988, 84.4313359499938, None, 77.2011772519853, 82.901469008004, None, 100.34308166302, None, None, 95.9304383749966, None, 96.7907532140003, None, None, None, None, None, None, None, 88.4932017070115, None, 86.7079386020245]"
CC(C)(C)CCCC=O,"[85.54328189804, None, None, 84.0667532210226, 87.6485745930395, 80.7823711150038, 84.4495337110192, None, 100.051917487042, None, None, None, None, None, None, None, None, 97.3881417820259, None, 96.7970283040202, None, 88.5760328950164, None, 89.0290943930496]"
NC(=O)c1ncc[nH]c1=O,"[None, None, 91.8290395509717, None, None, None, None, None, None, None, 112.068087328023, None, 112.167233750023, 109.063574236011, 93.8107129730336]"
C#C/C(C)=C/C=C/C=O,"[None, None, 92.1402840150063, None, 118.529547501011, None, 99.1150465500176, None, None, 83.606161615044, None, None, 108.319348562036, None, 112.067459819025, 89.3710867980423]"
C[C@@H]1Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, 99.831034319029, None, None, None, 92.9767535120346, None, 111.022029825025, 110.621679083037, 110.604736340008, 110.924765930021]"
N#Cc1ccc(N)cn1,"[None, None, None, None, None, 109.471455086016, None, None, None, 113.12104743004, 112.186059020047, 95.2408059840256, None, 106.161345111027]"
C[C@]1(C=O)CCOC1=O,"[None, None, None, None, None, None, None, None, None, 100.590947718001, None, None, 90.1648856829999, 98.8207448290116, None, 96.658976324012, None]"
Cc1coc(C(C)C)c1,"[109.767011825019, None, None, None, 107.807301218009, 74.1138329720041, None, None, None, 90.1893585340095, None, None, 117.779674246014, 81.6721788770044, None, None, None, None, None, None, None]"
CCc1cc(C)co1,"[75.4930977540174, 109.763874279991, None, None, 109.781444531983, None, None, None, 100.94800033892, None, None, 83.9174060790073, None, 118.018127666018, 90.2132038760206, None, None, 117.820462331018]"
COC(OC)[C@@H](C)OC,"[None, 86.661502935999, None, None, None, None, None, 84.2186103989959, None, None, None, 92.4439983710242, None, None, None, None, 100.685701577011, None, None, 94.9766246950148, None, None]"
CCn1ccc(N)n1,"[None, 80.8570446859936, None, None, None, 109.934556728024, None, None, 101.580529411035, None, None, None, None, 117.336025383028, 119.303893607018, 90.1931235879286, None]"
CC(=O)C1(C)CCC1,"[83.5678835659623, None, 81.5404019870161, None, None, None, None, None, 94.3321729520011, None, None, 99.098103806989, None, None, None, None, 98.4373368300165, None, None, None]"
C=C(OCC)C(=C)OCC,"[None, 100.987533405998, 70.6411981659969, 89.3334362580303, 112.585154744038, None, None, None, None, 111.444343382029, None, 95.1956253360326, None, 101.572999303018, None, None, None, None, None, None, None, None, None]"
CCCCC/C=C/OC,"[89.2355448539921, 87.2827368459287, 87.9949595609853, 73.9801735549849, None, None, 100.641148438017, 62.5262517780107, 100.109648315003, None, None, 97.0530519760158, None, 97.0731322640008, None, 97.4697179520339, None, 84.4809091610114, None, 107.545002456029, 108.339428850021, 97.6516955620025, None, None]"
CC[C@H](CO)OC(C)=O,"[91.5171675779387, None, None, 97.24695225699, None, 101.458165156023, 95.056318337992, None, 100.448503175004, None, None, 98.522678054015, None, None, 95.1975078630279, None, 104.969705520003, 97.2601299460281, None, None]"
CC(=O)OC[C@H](C)CO,"[98.5396207970436, None, 103.754220587004, 97.4785030780118, None, None, None, 99.1288517480184, 97.1553359430429, None, None, 101.007613694019, None, None, 103.262881040032, None, None, 97.873206239014, None, 106.296259546043]"
CC[C@H](ON)C(=O)OC,"[91.825902006051, None, None, None, None, None, 100.273428164018, None, 99.831034319029, None, None, 97.8769712930402, None, None, 82.7753396990371, None, 98.2591242740384, None, None]"
C[C@@H]1CCC[C@H](CO)[C@@H]1O,"[None, None, None, None, None, None, 95.8915328169878, None, None, None, 98.7416786950328, None, None, None, 96.537239578034, None, 97.1515708890168, None, 96.8447189880068, None, None, 92.2500980900144, None, 103.712804993002, None, 103.105376281002]"
CC(=O)[C@@H]1N=C1C,"[86.1067849800084, None, None, None, None, 98.1292299110453, None, 95.1749175390136, None, None, None, 91.9645814950219, None, None]"
CCC/C=N/NC(=O)OC,"[89.7733200669898, 72.8462647919941, None, None, 69.6547540179906, 88.9098676830296, None, 98.8050571040155, None, 99.9697138080356, None, None, 97.1816913210121, None, 82.5111584100264, None, 100.129101094026, None, 98.0470262320388, None, None]"
CCCCC#CC(C)C,"[None, None, 77.6586313130075, 123.91420222997, None, 121.434286661989, 77.4346106000023, None, 100.083292936999, None, None, 97.3473536970219, None, 98.6971255560026, None, 87.9045982649994, None, 84.9515409110002, None, None, None, None, None, None]"
C1NC[C@@H]2NC[C@H]12,"[None, None, None, None, None, None, None, None, 90.659990284034, None, 94.0736392440118, 89.6685260640403, None, None, 93.0878226050395, 92.4182705020178, None, None]"
CN1N=N/C(=C/N=O)N1,"[29.7721645049887, None, None, None, None, 64.92208113999, None, None, None, 87.3787457230073, None, None, None, 54.2845485720236]"
CCOC(=O)c1nn[nH]n1,"[None, 96.9777508960633, None, None, 109.160838131051, None, None, None, None, None, 101.642652802057, None, None, 95.7515983100201, None, 116.815820422057]"
Cn1nnc(C=O)n1,"[107.77467075002, None, None, None, 102.135874875988, None, None, None, 95.4434913910489, None, None, 91.1023841290229]"
CCn1nnc(C=O)n1,"[86.7801021370206, 108.281070512954, None, None, None, 102.108891988985, None, None, None, 102.297144689009, None, None, 92.0637279169856, None, 91.2322784920159]"
C[C@H](CCO)CCN(C)C,"[None, None, 89.6164428170292, 97.4452451010244, None, 83.6582448620195, 82.2670574090363, 79.5053903000176, None, 103.448623704027, None, None, None, 95.2244907500311, None, 90.6361449420229, None, 105.909086493021, 94.8530054220416, None, 90.7666668140144, None, 93.210186860016, None, None, None, None, None]"
CN1N=NC(=C(N)N)C1=N,"[72.1848703060232, None, None, None, None, 117.23248639804, None, None, None, None, None, None, None, None, None, None, None, 100.38575227502]"
CCN(CC)C1CNC1,"[81.2379426490307, 77.2752233140124, None, None, 80.6725570400314, None, None, None, None, 99.7682834190448, None, None, 91.318874734047, None, None, None, None, None, None, 91.3132271530256, None, None, 92.7872457940137, None, None]"
CCN1CC(N)C1,"[82.8299329819706, 80.6311414459932, None, None, 90.6003769290062, None, None, 100.314216249022, None, None, 90.8093374260137, None, None, None, 93.4806432390465, 98.4956951670118, None, None, None]"
CCN(CC)C(=O)C(=O)O,"[82.7778497350308, 96.0000918740347, None, None, None, None, 86.7292739080419, None, 112.004081410007, 101.210299101078, None, None, 91.1293670159191, None, None, None, None, None, None, None]"
CC(C)C[C@@H]1N=COC1=O,"[87.8154919870104, None, 88.015039849006, None, None, None, None, None, None, None, None, None, None, 94.645299943031, None, None, None, 99.1683848150256, None, None, 111.827751381024]"
CC/C=C\CC(OC)OC,"[74.4903383719809, 99.1708948509836, None, 99.3246345559165, 73.0903657930199, 88.9782661639996, None, None, None, 100.410852634992, None, None, 82.4496625280033, None, 105.845708084003, 106.758106170018, 84.4865567419971, None, 94.9308165380235, None, None, None, None, None, None]"
Cn1nnnc1CN,"[99.6590968530351, None, None, None, None, 107.24379813604, 79.5424133310311, None, 95.8701975110417, None, None, 78.9971080100168, None, 101.379099022044, None]"
C[C@H](NN)C(C)(C)C,"[None, None, 65.078958390022, None, 82.6918810019982, None, None, 98.1844507030129, None, None, None, 76.3760029170355, 78.8929415160301, None, 100.182439359034, None, None, None, None, None, None, None, None]"
CC1=NCON1,"[107.895152478037, None, None, None, None, None, None, None, None, 81.219744888041, None, 71.0026433500118]"
CC(=O)/C(=N/O)C(N)=O,"[None, None, 89.3930496129868, None, 61.0453305380044, None, None, None, 94.6911081000223, None, None, 80.0080250090327, 119.243652743027, None]"
C[C@@H]1C(=O)N=C(N)NC1=O,"[None, None, None, None, None, 110.533827823009, None, None, None, None, 102.348600427022, None, None, None, 105.551406363033, None, 112.801645349026]"
c1cn(C[C@@H]2CO2)cn1,"[None, None, 80.3261720720141, None, None, None, None, None, None, None, 115.499306539993, 118.956253621004, 92.1252237990087, None, None, 103.377715186992, None, 115.148529008986]"
C[C@]1(O)CCCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, None, 99.0736309560151, None, None, 103.619933660987, 97.5927097160088, None, 96.2592530909868, None, None, None, None, None, None, None, None, None]"
NC(=O)CCc1ccc[nH]1,"[103.394030421022, None, 90.8676957629733, None, 113.145520281014, None, None, None, None, None, 116.852215944037, None, 92.9246702650234, None, 85.5677547490139, None, 117.210523583024, 117.336652892026, 117.613384361041, 93.7674148520359]"
C#CC[C@](C)(N)CC,"[None, 126.075970735006, None, None, None, None, 90.3035651720065, 131.587382282002, 88.5302247379894, None, 101.005731166988, None, None, 99.3114568670211, None, 97.6115349859969, None, 99.5561853770096, None, None]"
CC1=CC=NC(=O)[C@@H]1CN,"[102.068103903981, None, None, None, None, None, None, None, 87.3122297689969, None, 83.7260158340268, None, None, 112.515501245, 100.156083981029, None, 90.1711607730198, None, 98.5446408689953, None]"
CC(C)=C1CN=NC1,"[98.8671804949657, None, None, None, None, None, None, None, None, None, None, None, None, None, 75.6135794819986, None, None, None]"
CC(C)C[C@H](CO)C(C)C,"[86.3006852609826, None, 83.4342241490144, None, None, 93.385261871002, None, 83.9487815289994, None, None, None, None, 93.9751203310109, None, None, None, 93.9650801870005, None, None, 92.3203790980153, None, 101.860398425006, 91.2598888880176, None, None, None, None, None, None]"
CCc1cc(C(N)=O)no1,"[78.9625950149969, 111.515879407955, None, None, 105.883358624015, 106.771283858985, None, None, None, None, 101.254224731003, None, None, 86.1444355199847, None, 121.635089542018, 118.132961813013, None]"
CCc1cc(C(N)=O)n[nH]1,"[78.7900300400045, 109.692338253993, None, None, 107.694977106936, 104.997315916041, None, None, None, None, 99.7676559100107, None, None, 86.7593943400016, None, 120.597189656034, 116.673375879025, None, 106.494552390041]"
CCNCC(OC)OC,"[83.4863073960256, 84.123229030987, 84.0893435449299, 80.6694194950036, 89.3164935150017, None, None, None, 101.468205300033, None, None, 91.3960583410661, None, 97.5048584560166, 90.8821284700082, None, 95.2659063440336, None, None, None, None, None, None]"
CC(=O)C1=CCC(C)=CC1,"[84.5329924079512, None, 96.945120428003, None, None, None, 102.18168303298, None, None, None, 95.7070451709899, None, None, 107.072488179009, 73.0370275280119, None, 88.4197831539828, None, None, 108.953132652005, 76.8962078780062, None]"
CCCNCC(OC)OC,"[90.4660900029885, 81.653981115979, 84.2644185559872, 84.6917521849427, 80.6957748730084, 89.3190035509954, None, None, None, 100.108393297007, None, None, 97.4483826459808, None, 91.5033623800449, None, 97.3730815660282, 89.209189476023, None, 95.2627687990415, None, None, None, None, None, None]"
CC1=CC[C@H]([C@H](C)O)CC1,"[100.980003298017, None, None, None, None, None, None, None, None, None, 87.8914205760327, None, None, 108.069599980024, 82.0217013900137, None, None, None, 99.9132379979998, None, None, 103.71970759202, 96.0967282600048, None, 84.8197640210119, None]"
CC[C@H](NC(N)=O)C(=O)O,"[88.4373534059385, None, None, 95.6612370139628, 100.823753556984, None, None, None, 110.268391515966, 97.5607067570182, None, None, 95.9009454519997, None, None, 101.611277351993, 107.814831325954, None, None]"
C1NOCO1,"[None, None, None, None, None, 96.4192678859752, None, 79.7325485580505, 93.6463056150206, None]"
O[C@H]1CC/C=C\CC[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 103.438583560017, None, 92.949143116033, None, 83.1286272660369, None, 103.816343978026, 103.850229464012, 83.9575666550129, None, 93.1794389190222, None, None, 102.816722141017]"
C=CCC(=O)C(C)(C)C,"[None, 93.0426419570109, 67.5607564849983, None, 78.8377207240268, 76.4425188709746, None, None, 109.461414942006, None, 106.168247710009, 79.3968312430063, None, 99.6220738220216, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@](C)(O)C1,"[None, None, None, None, None, None, None, None, None, 100.57337746601, None, None, None, 97.6874635750192, None, 96.6539562520247, None, 98.7429337130297, None, 99.8216216840171, None, None, 104.04475725402, 97.8876389460132, None]"
C[C@H]1CC[C@@H](C)N1N=O,"[None, None, None, None, None, None, 46.3980154599958, None, None, 101.126840404003, None, None, None, 98.2239837700201, None, 98.2195912069955, None, None, 101.141900620001, None, None]"
O=NN1CCC[C@H](O)C1,"[None, 50.8119137660164, None, None, None, None, None, None, None, 90.0218136310401, None, 97.5556866850309, None, 98.8571403510267, None, None, 104.60575030003, 90.0124009960282, None]"
O=NN1CCC(O)CC1,"[None, 47.4942736829745, None, None, None, 96.8051859209996, None, None, None, None, None, None, None, 92.9949512729887, 104.484641063015, None, None, None, None]"
O=NN1CC=CCC1,"[None, 47.3512016309791, None, None, None, None, None, None, 77.7000469070099, None, 109.924516584014, 108.928032291997, 85.6844714230046, None, 88.5245771570036, None]"
O=NN1CCC(=O)CC1,"[None, 46.7858160219797, None, None, None, None, None, None, None, 89.0805501310267, None, 89.6942539330111, None, None, None, None, None]"
Oc1cccc2cnoc12,"[114.447601456008, None, None, None, None, None, None, None, None, None, None, 87.6115515620259, 113.564068784027, 111.746175211016, 113.349460706034, 115.242655359034]"
CC[C@@H]1CCCNCC1,"[None, None, None, None, None, None, None, None, None, 99.2386658229908, None, None, 97.2005165910002, None, None, 94.5511735930189, None, 94.7325236939891, None, 93.9744928220124, None, 93.2660351610176, 88.1894873509936, None, 94.9226589210084, None]"
CC(=O)C[C@H](C)OC(C)=O,"[84.7532480670372, None, 83.8326923640071, None, None, None, 102.146542528997, 93.7015264069882, None, 94.2311440030065, None, None, 91.4010784130178, None, None, 101.743681751015, None, None, 97.2500898020177, None, None]"
CC(=O)OC[C@H](O)N(C)C,"[97.0505419400222, None, 100.950510375021, 95.5740132630404, None, None, None, 83.4561869640303, None, 97.3523737690448, None, None, 97.9629400260014, None, None, 106.751203571071, 92.9284353190139, None, None, None, None, None]"
N#Cc1ccc(N)c(O)c1,"[None, None, None, None, None, 107.65544404, None, 112.410079733016, None, None, 113.456764745013, 112.244417357006, 85.2358024880316, None, 77.9610906510286, 111.790100841012]"
Cc1cccnc1C=O,"[105.606627155036, None, None, None, None, None, 93.43860013601, None, None, 90.0732693690172, None, None, 110.840679724019, 112.197354182018, 106.925023564025, 92.1823271180072]"
CC(=O)N/N=C(\C)C(C)=O,"[92.578912805969, None, 86.4274420789479, 75.7447288629885, None, None, 89.7482197069818, 88.4737489279893, None, 97.1264705290088, None, None, 97.9190143960053, 88.5226946300084, None, None, 94.8222574810122, None, None]"
CC(=O)[C@@H](O)CC=O,"[88.7837383739557, None, None, None, None, 83.9061109170001, None, 93.4938209280132, None, None, None, 106.478237156011, 88.796288554031, None, 88.8715896339836]"
OCCCNC1CCCC1,"[98.9267938500292, 89.7808501750421, 84.6459440280227, 85.163011444037, 80.9825464859978, None, None, None, None, None, None, 91.5290902490513, None, None, None, None, None, 93.0137765430481, 89.3585366180383, None, None, None, None, None, None, None, None]"
CN[C@@H]1CC=CCC1,"[82.7502393389935, None, None, None, None, None, None, None, 90.941114316002, None, None, 93.8627962200091, None, 85.0431572250186, None, 107.86314951901, 108.228359757016, 83.5296055170233, None, 98.1449176360057, None]"
C=CCNC1CCCC1,"[None, 91.6677697380222, 68.7235306620231, 81.3006935490149, None, None, None, None, None, 109.561816382038, None, None, 76.6232414630177, None, 93.4316975370274, 88.2829861920072, None, None, None, None, None, None, None, None]"
CNCCCOC,"[83.5653735300043, 82.799812550011, 81.6464510079981, 85.9172772620232, 85.7359271610173, 83.8226522199255, 91.4820270740274, None, None, 93.9387248090314, 90.2408142720222, None, 98.7529738570043, None, 93.725371749035, None, 95.2759464880439, None, None]"
C=C(C)[C@H](C)CC(C)=O,"[None, 98.0288284710134, None, None, None, 83.3382152720071, 85.1159482690132, None, 109.013373516031, None, 88.0909684380283, None, None, None, 101.005103658025, None, None, 89.655348375038, None, 95.1322469270143, None, None]"
CCCN(CC)CCC#N,"[89.0190542490036, 80.3776278099913, 76.9244457830063, 76.6307715708917, 82.2400745219974, 78.4982383550278, 75.0971395749827, None, None, 100.717077027004, None, None, 96.790753214036, None, 94.6929906269819, None, 90.5802966410212, None, 99.4106032890204, None, None, 91.4475140790076, None, 91.3515052020003, None]"
CCN(C)CCC#N,"[81.9846783590002, 77.5676425079875, 77.4923414279993, 79.3096074920482, 74.503516061019, None, None, 99.4444887750062, None, None, 91.0496733730489, None, 92.0888282770292, None, None, 90.7352913640223, None, 91.1143068000284, None]"
CCC(CC)NCCC#N,"[None, 80.4046106969588, None, None, None, 84.1803323500212, 74.7030639230146, None, None, None, None, None, None, None, 91.9106157210154, None, None, None, None, None, 92.016037232999, 90.0801719679998, None, 92.1032609839928, None]"
N=CC1CC1,"[None, 101.585549482987, None, None, None, 88.135521577005, 92.7037870970104, None, None, None, None, None]"
CC/C=C(\C)CN(C)C,"[73.963230811992, 98.5496609409826, None, 99.4488813379951, 89.5292190659997, 67.1189901490079, 80.4303385660008, None, 100.344336681017, None, None, 82.0775496910154, None, 106.215310884997, 87.4007085380232, None, None, 82.9799076329844, None, 91.4362189170004, None, None, None, None, None]"
CCN(CC)CCC=O,"[80.8124915470348, 76.737448100979, None, None, 76.0107926789945, 73.0552252890016, 83.164395279018, None, 99.2279981700178, None, None, 91.2969119189954, None, None, None, None, None, None, 92.3981902139972, None, 88.2240003460134, None, 88.9155152640154]"
N#CC1=NOCN1C#N,"[None, None, None, None, None, None, None, None, None, 90.5520587360212, None]"
C#CC[C@H](O)COC,"[None, 126.510206962979, None, None, None, 87.4201613170098, 86.8993288469693, 131.640093038012, 89.6164428169935, None, None, 105.81056758002, 95.5401277770189, None, 95.9498911540188, None, None]"
CC(C)(O)CC1C=CC=C1,"[83.9544291099851, None, 95.8356845159148, None, 69.655381526989, None, None, None, None, None, None, None, None, None, None, None, 105.110895045039, 97.2532273470098, None, 74.7915426920409, None, None, None, None]"
N/N=C1/CCOC1=O,"[72.7835138920099, None, None, None, None, None, None, None, 94.4972078190125, None, None, None, None, None]"
COC(=O)CCC(=O)OO,"[94.4099840679117, 102.909593472925, None, 95.0600833919111, 83.0144206279329, None, None, None, 51.0378170059097, 98.6324921288805, None, None, 95.6744147029296, None, 93.8489910219013, None, 94.8944210159014]"
O=C[C@@H](O)C[C@H](O)CO,"[None, None, None, None, None, None, None, 97.8242605369949, 88.6212135430093, None, 105.579644267997, 95.1090290940016, None, None, 105.648042749003, 95.5639731189944, None, 108.847711140021]"
C=C(C)C1CCCC1,"[None, 98.0608314300753, 92.6058956930792, None, None, None, None, None, 110.078256289089, None, 89.047292154075, None, None, 80.6957748730797, None, None, None, None, None, None, None, None]"
O=c1nccc2[nH]ccn12,"[None, None, None, None, None, None, None, None, None, None, None, 102.953519103029, 117.587656492035, 80.3757452830317, 120.909061629031, 123.266612942036]"
O=c1ccnc2[nH]ccn12,"[None, None, None, None, None, None, None, None, None, None, None, 116.160073517001, 106.948868906, 88.3683274160058, 120.575226841018, 122.777783431022]"
NC(=O)Cc1ncc[nH]1,"[104.231127426977, None, 79.034758549993, None, None, None, None, None, None, 115.913462480017, None, 80.1642747499949, None, 115.736504942, 119.009591886012, 95.7490882739907]"
O=c1ccn2c(n1)N=CC2,"[None, None, None, None, None, None, None, None, None, None, None, 115.261480628987, 110.859504994007, 109.143267878989, 74.7858951109838, None]"
CCC(=CCC(=O)O)CC,"[75.5828315410406, 95.3217546449996, None, 94.6170620379953, 79.0460537120002, None, 111.495799120006, None, None, 99.6672544700502, None, None, 84.5279723360352, None, 107.398165350043, 77.7339323930314, None, None, None, None, None, None, None]"
CCC/C=C/[C@H](CC)OC,"[89.6528383390086, 74.1596411289955, 99.7576157660004, None, None, None, 90.7974147550438, None, 85.4579406740415, 100.027444636033, None, None, 97.1195679300262, None, 84.1100513420203, None, 105.878338552028, 108.207024451034, None, 98.1348774920311, None, 100.102118207022, None, None, 95.0575733560245, None, None]"
C=C(C)C(=O)C(=O)OC,"[None, 94.5499185750221, 91.2310234739834, None, 76.8629499010189, None, 91.6338842520007, None, 107.853736883998, None, 87.8587901080081, None, None, 98.3281502640068, None, None]"
N#C[C@@H]1CC=C(C=O)CC1,"[None, None, None, None, None, 98.421021596022, None, None, None, None, None, 81.9884434130263, None, 109.529813423011, 90.3110952800232, 86.404851755005, None, 98.6939880110106, None]"
C#CC#CCCCCCC,"[None, 162.367326241014, None, None, 75.3663409359808, 89.873721506986, 88.1298739960014, 87.5117776309925, 89.4457603690321, None, 85.0676300760282, None, 98.6393947280057, None, 97.4596778080236, None, 97.285230306036, None, 97.272680126032, None, 100.110903333036, None, None]"
C=CC/C=C/C/C=C/CC,"[None, 85.4504105660248, 86.1764384789753, None, 85.9235523519717, 85.8331910559858, None, 99.4338211219975, 75.5552211450389, 109.579386634029, None, 106.608131519004, 74.3704841530338, None, 107.292116329025, 107.310314090015, 74.1125779540073, None, 107.224345357018, 106.57361852402, 83.5258404630328, None, 100.371947077019, None, None]"
CC(C)N1CC[C@@H]1C,"[82.7960474959849, None, 81.589975197998, None, None, None, None, None, None, None, None, 89.9490225870099, None, None, None, 93.1581036130048, None, 100.88022936702, None, None, 99.0730034470167, None, None]"
C#CCOCCC(=O)O,"[None, None, 75.1925209430272, 85.8639389970509, 83.2679342640062, 94.3579008210075, None, None, 131.913686962034, 81.9815408140438, None, 94.5957267320134, None, 92.5550674640292, None, 113.154932916026]"
CC1=CC(=O)[C@H](C)[C@@H]1C,"[105.509363260032, None, None, None, None, None, None, None, None, 86.9520396030146, None, None, 114.835402018028, None, 99.9784989340134, None, None, None, 99.8523696250109, None, None]"
CC1CN(C)C1,"[92.142794051, None, None, 80.9279532029929, None, None, 100.168006651999, None, None, 98.7529738570043, None, None, 91.7719362320089, None, None, None, None]"
CC(C)(C)N(CO)CO,"[78.2786102050116, None, None, None, None, 91.3301698959828, None, None, 100.447248157007, None, None, None, None, None, None, None, None, 90.6976408240103, None, 102.613409225031, None, None, None]"
CO[C@]1(C)CCOC(=O)N1,"[83.3921810459779, None, None, None, None, None, None, None, None, None, 92.8430940950154, None, None, 100.639265911022, None, None, 96.5096291820324, None, 94.610159438977, None, 107.123943916986]"
CC(=C=O)C=C(C)C,"[None, None, None, None, None, None, None, 88.9989739610187, None, None, None, 83.2754643720229, None, None, None, None, None]"
CC1=CC(C)(C)C1=O,"[None, None, None, None, None, None, None, None, 88.9343405340392, None, None, 111.887364736016, None, None, None, None, None, None]"
C#CCOCCC[C@H](C)O,"[None, 118.662579408996, 72.8293220489656, 87.9303261340058, 87.0982491999664, 90.3380781669907, None, None, None, 132.000910712992, 82.3950692449985, None, 93.5151562339951, None, 96.3797348190036, None, 96.7725554530106, None, None, 100.788613053001, None, None, 105.675653145004]"
C/C=C/C(C)(C)C(C)C,"[100.071370266029, None, 94.7820969049709, 71.2053287569994, None, 66.8177858289836, 85.6229755409815, None, 86.8497556360231, None, None, 105.14666305802, 105.132230351021, None, None, None, None, None, None, 94.3139751910114, None, None, None, None, None, None]"
CC1CN(C(C)(C)C)C1,"[91.9645814950219, None, None, 78.6695483119877, 80.1002688320138, None, None, None, None, 99.2825914530226, None, None, 98.4687122800086, None, None, 100.865169151022, None, None, None, None, None, None, None, None, None, None]"
C1=C2OCCO[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 110.467939377997, 95.4303137020108, None, 95.2037829530121, None, None, 99.0918287170049, None, 97.3084481390131, None, 82.3367109080031, None]"
C#CCOCCCC(C)=O,"[None, 118.07397596702, 71.2498818959939, 87.4258088979955, 87.7590161770103, 84.2744587000332, 84.9458933299788, 85.6832164050434, None, 131.716021627034, 81.8121133840435, None, 94.8981860700345, None, 97.9554099180205, None, 90.8990712130368, None, 95.1046365310127, None, None]"
C=C=COCCCC(C)=O,"[None, None, None, None, 87.7803514829921, 85.4868060880043, 84.8800048849668, 85.7127093280046, None, 85.5595971319988, None, None, 94.9979600010323, None, None, None, 91.0220629770116, None, 95.1360119810048, None, None]"
CC[C@](C)(O)CC(C)(C)C,"[87.9660941470582, None, None, None, None, 80.1479595160361, 80.7792335700117, None, None, 98.8314124820916, None, None, 95.9241632850838, None, 98.9820146420681, None, None, 102.783464164066, 95.525067561057, None, 98.3883911280687, None, None, None, None, None, None, None, None]"
CCC(O)(CC)C(C)(C)C,"[None, 77.6410610609805, 92.3699523089972, None, None, 73.8916947859942, 80.0255952609883, None, None, None, None, None, None, None, 102.424529016009, None, None, None, None, None, 99.8573896970338, None, None, None, None, None, None, None, None]"
C[C@]1(C(=O)O)C=CCO1,"[None, None, None, 110.199365525997, None, None, None, None, None, 101.782587309024, None, None, None, 116.287457844, 114.892505337026, 81.2065671990029, None]"
Nc1ccc2c(c1)C=C2,"[105.028691365997, None, None, None, None, None, None, None, None, None, 82.7596519740054, None, 112.227474614013, 110.908450695991, 111.736762576004, 113.301142513014, 112.509853664014]"
Nc1ccc(O)cn1,"[105.466065139034, None, None, None, 111.51838944402, None, None, None, 92.2959062470414, None, 111.968940906024, 111.060935383034, 79.3246677080102, 104.756352460007]"
CCC(CC)(CO)C(C)C,"[None, 79.8492652320055, None, None, 78.5641268000398, 92.2482155630192, 77.5657599810279, 81.2517478470315, None, None, None, None, None, None, None, None, None, None, None, 91.4751244750449, None, 100.179301814041, 90.7271337470429, None, None, None, None, None, None]"
CC(C)[C@H](CO)C(C)(C)C,"[82.0028761199899, None, None, None, 93.4348350820195, None, 79.6415597530305, None, None, None, None, None, 90.472365093044, None, None, None, None, 91.8622975280304, None, 101.569861758026, 99.5517928140207, None, None, None, None, None, None, None, None]"
COCCCC(C)(C)O,"[85.9969709050003, 88.0476703169949, 86.9187816259558, 91.5046173980061, 85.8062081689826, 84.3849002840041, None, 99.0999863339843, 96.2699207439955, None, None, 94.234909056997, None, 96.0026019100284, None, 97.2733076349948, None, None, None, None, None, None, None, 106.148167421989]"
CCCC/C=C/CC(C)C,"[88.4354708789789, 87.8625551619986, 74.0190791129937, 99.6026210429637, None, 99.4802567879873, 72.7157429200026, 88.213332692969, None, 99.7180826990289, None, None, 97.0405017960119, None, 97.5531766490016, None, 83.78123662603, None, 106.064708725021, 106.217193412028, 84.6754369510196, None, 95.1899777550112, None, None, None, None, None, None]"
CC(=O)/C=C/C#N,"[None, None, 96.0095045090466, None, None, None, 94.0033582360822, None, None, None, 107.406950476056]"
CC(C)(C)C(C=O)C=O,"[84.7250101620015, None, None, 72.6335392409962, 70.720891808974, None, None, None, 100.347474226009, None, None, None, None, None, None, None, None, 84.5147946469971, None, None]"
COC(=O)NN(C)C,"[92.9899312009657, 100.576515011002, None, 82.5230810809963, 73.4888340079769, 69.2587958390272, None, None, None, None, 82.6360327009965, 94.4187691939965, None, None, None, None, None]"
COC#CC(C)C,"[51.2405024130757, 112.880083974042, None, 112.93342223905, 77.2520054810353, None, 98.3965487450125, None, None, None, None, None, None, None, None, None]"
Cc1ccccc1CCN,"[102.068731413015, None, None, None, None, None, 101.023301419015, 70.2835180360439, 86.3571610710184, None, 89.8599163090208, None, None, 110.658074605016, 111.087918270037, 111.169494440045, 110.528180242023, 87.827414658016, None, 88.5942306560418, None, 98.4065888890228, None]"
CO[C@@H]1CCCC(=O)O1,"[85.9266898970351, None, None, None, None, None, None, None, None, 96.7392974760233, None, None, None, 97.0586995570016, None, 95.1818201380318, None, 89.1878541700055, None]"
COC[C@H](C)OCCCN,"[83.7360559780014, 84.9791513070019, None, None, None, 85.1648939710323, 85.231409925007, 81.9413802380025, 86.4230495160303, 95.2182156600113, None, None, 92.8418390770185, None, None, 100.370064550024, None, None, 92.8587818200114, None, 98.8753381120164, None, 89.9076069930074, None, 99.9144930160324, None]"
CCCC(=O)/C=C/C=O,"[89.290765646031, 81.8127408930063, None, None, 93.3381986960138, None, 92.9227877379925, None, 100.191224485047, None, None, 97.624712675035, None, 88.4147630820312, None, None, 105.58089928603, None]"
N#CC1(O)CCC1,"[None, None, 87.4025910650185, None, None, None, None, 102.523047929045, None, None, 99.1784249590359, None, None, None]"
C[C@]1(O)CCCC1=O,"[None, None, None, None, None, None, None, None, 100.53321689004, None, None, 102.396291111044, 98.7109307540391, None, 96.3998151070243, None, 89.209189476023, None]"
C[C@@H]1O[C@]1(C)C=O,"[None, None, None, None, None, None, None, 97.9861578590142, None, None, None, 99.0761409920088, None, None, 89.1043954730022]"
Cc1ccoc1CC=O,"[110.648034461006, None, None, None, None, 102.875080478013, 68.0771963919785, None, None, 90.092094639041, None, None, 118.212655456026, 117.728846017035, 76.3835330250522, None, None]"
C=C1C(C)(C)N=NC1(C)C,"[None, None, 66.7851553610303, None, None, None, None, None, None, None, 108.784332731039, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)NNC(C)(C)C1=O,"[64.0435685399965, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 73.8207862690306, None, None, None, None, None, None, None]"
NN1CCCOCC1,"[60.5019077440209, None, None, None, None, None, None, None, 75.7974396189981, None, 85.8532713440064, None, 91.4933222359989, None, 91.346485130013, None, None, None, 89.3742243429987, None]"
CNC1(C#N)CCCC1,"[85.2540002490213, 72.3599453169735, None, None, None, None, None, None, None, 93.679563592008, None, None, 95.4441189000116, None, None, None, None, None, None, None, None]"
CCC(C#N)(CC)NC,"[None, 72.1170993339803, None, None, None, None, 74.8787664430347, 84.3390921269771, None, None, None, None, None, None, None, None, None, None, 97.6755409040137, 92.8292888970145, None, None]"
O=C1CCCCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, None, 92.4007002500265, None, 97.4132421420339, None, None, None, None, None, 91.4431215160186, None, None, None]"
O=C1CCCC[C@H](O)CC1,"[None, None, None, None, None, None, None, None, None, None, 90.3060752080002, None, 96.4487608090077, None, 93.8088304460027, None, 93.5107636710061, None, None, None, 97.2525998380114, None, 89.6898613700222, None]"
CC1(C)C=CC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 112.065577292065, None]"
CN[C@@H]1C[C@H](C)CC[C@@H]1C,"[82.497980721024, None, None, None, None, None, None, None, None, None, 91.212198204031, None, None, 94.1144273290158, None, 97.8255155550274, None, None, 100.390144838044, None, None, 97.01916649003, None, 97.4069670520497, None, None, 98.8929083640434, None, None]"
C=C[C@](C)(O)C(C)=O,"[None, None, None, None, None, 85.6907465129887, None, 108.44861541603, None, 107.749570390047, 101.500208259024, None, None, 105.260242187019, 94.5254457240482, None, None]"
CC(=O)C1=CCCN(C)C1,"[84.8272941289929, None, 97.9428597379095, None, None, None, None, 83.6927578570037, None, None, 95.69512250002, None, None, 107.156574385011, 81.1243635199964, None, 90.5219383039902, None, 91.9319510269972, None, None, 76.4632266679936, None]"
Cc1cc(N=C=O)no1,"[113.271022080983, None, None, 111.744292684056, None, None, None, None, None, 90.2740722490453, None, None, 121.200225805045]"
CCc1cc(N=C=O)no1,"[78.9563199250484, 111.123058773984, None, None, 111.739272612033, None, None, None, None, None, 100.616675587043, None, None, 86.0584667869878, None, 121.165712810061]"
CCCc1cc(N)no1,"[89.5210614489846, None, None, None, None, 111.351472050014, None, None, None, 100.054427523036, None, None, 97.5901996800151, None, 86.6012620720084, None, 119.667848827026, 94.8398277330392, None]"
CC(C)Cc1cc(N)no1,"[88.5358723190108, None, None, None, None, None, 111.608123231008, None, None, None, None, None, None, 95.2326483670105, None, None, None, None, None, 119.61764810701, 94.8053147380193, None]"
CONc1ccc[nH]c1=O,"[50.5031793380111, 45.1712353649898, 90.6204572169912, None, None, None, None, None, None, None, 96.7336498950018, None, None, 76.285641621014, 112.053654621024, 114.389870627976, 113.212036235025, 87.4653419650384]"
N#CCC(=O)NNCCO,"[None, None, 85.2527452309888, None, 85.1385385929918, 83.669540023991, 77.0443000020247, 87.6793225340332, 99.4382136850221, 94.4269268110116, None, 82.0417816780344, 86.6615029360347, 95.142914580023, None, 95.307321938036, None, None]"
NC(=O)CN1CCNCC1,"[102.802289434018, None, 81.9727556880303, None, None, None, None, None, None, None, 116.889238975015, None, 88.6180759980172, None, 93.1693987750119, None, 91.3797431070003, None, 96.103630859023, None, None, None, None]"
C=CCCN(C)C,"[None, 98.5283256350008, 66.3484090970272, 79.3830260450055, 78.8402307600205, None, 109.590054287038, None, 105.958659704039, 83.385278447031, None, 91.4468865700448, None, 91.6878500260428, None, None, None, None, None]"
C#C[C@H](O)C=C=C,"[None, None, None, None, None, None, 131.522121346024, None, 105.924146709019, None, None, None]"
O=C1CC[C@](O)(C(=O)O)O1,"[None, None, None, None, None, None, None, 112.424512440015, None, None, 93.9437448810187, None, 100.83379370103, None, 108.281698021988, None]"
C=C/C=C/C=C/C(=O)OC,"[None, 117.087531818978, None, None, None, None, None, None, 93.8301657519845, 110.327377361995, None, None, 108.768645006007, 109.09871474003, 109.499692991016, 112.067459819025, None, None, None]"
C1=C[C@@H]2C=CCC[C@@H]2C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 109.633352408, 109.506595589999, None, 107.918370311014, 107.695604616005, 83.7109556180291, None, 98.0507912860293, None, None, 109.542991112014, 109.79085716703]"
C[C@H](NNC(N)=O)C(=O)O,"[None, None, None, 79.7225084140401, 105.570231633057, None, None, None, 113.531438316003, 104.790865455027, None, None, None, 84.4702415080383, 89.8762315430153, 112.807292930048, None, None]"
C#Cc1ncn(C)n1,"[None, 141.415428240015, None, None, None, 94.2995424840122, None, None, 131.788812671028, 116.944459767018, 94.7080508430509, None, None]"
C=Cn1ccc(C)c1CC,"[None, 90.1542180299912, None, None, None, 108.446732889035, None, 107.110138718985, None, None, 111.018264771034, None, 106.161972620025, 117.037331099033, 117.25821426701, 88.5396373730369, None, None, 85.718356909026, None, 99.6609793800304, None, None]"
Cn1cnc(=O)[nH]1,"[63.299342865985, None, None, None, None, None, None, None, None, None, 111.980236068031, 79.3962037340079]"
C=Cn1cccc1CC,"[None, 91.6294916889761, None, None, None, None, 108.191964234965, None, None, 111.057170329008, None, 106.64829209501, 117.224956290023, 117.356105671013, 117.49478516002, 84.7563856120292, None, 99.6465466729955, None, None]"
C=CCOC1COCOC1,"[None, 95.0876937879841, None, 89.7965379000025, None, None, None, None, None, None, 109.735636375027, None, 107.397537841009, 79.2681918980101, None, 95.9040829970274, None, None, 95.0782811530435, None, None, None]"
C=CCCCCNC,"[None, 99.2957691419893, 74.3359711579783, 88.0464152990338, 80.3964530800151, 82.7966750049833, 82.3825190649945, 109.549266201998, None, 104.699876650007, 83.8772455030017, None, 95.7083001889867, None, 97.2576199099987, None, 88.8872773590153, None, 92.898942396017, 91.3734680170162, None, None]"
C=C(CO)CCO,"[None, 95.7748161429971, 83.8251622559905, 101.834043047001, 76.60818124702, 97.7859824880202, 110.023663006013, None, 79.004010609035, None, 105.007983569014, 87.7226206550309, None, 93.5421391210339, None, 105.830020359007]"
CCCCC(C)(C)C#N,"[89.4457603690321, 87.5877062199435, 89.6961364600063, 77.7213822130274, 79.5348832229431, None, None, None, 99.8385644270457, None, None, 97.1798087940525, None, 97.0223040350221, None, None, None, None, None, None, None, None, None]"
CCCC(C)(OC)OC,"[88.555325098033, 88.2428256160016, 85.8011880970309, 87.5977463640251, 89.2399374170167, None, None, None, 100.166124125039, None, None, 96.6658789229946, None, 97.1233329840167, None, 100.316098776017, None, None, None, None, None, None, None, None]"
CCCC/N=C(\N)NN,"[89.0416445730179, 88.4103705190066, 77.1196010820129, 84.3114817309754, None, 99.9352008130157, 78.1524808960091, 64.8756454740003, 99.8253867380076, None, None, 97.0881924799985, None, 98.5433858509984, None, None, None, 101.291875271015, None, 83.2905245880205, 78.2064466700155, None]"
C/C(N)=C/N,"[None, 102.647922220015, None, None, 83.8458700530095, None, None, None, None, None, None, None]"
C/N=C(\N)N(C)C(=N)N,"[82.6165799219743, None, 93.3193734260256, None, None, None, None, 98.1235823300239, 87.4063561190089, None, None, 97.8242605369949, None, 91.828412042009, None, None, 98.0507912860293, 100.499958913017, None]"
C/C=C(\C#N)N(C)C,"[103.217700391968, None, None, None, 90.0406389009926, 72.8286945400028, None, 80.4002181340056, None, None, 107.409460512014, 90.8601656549923, None, None, None, None, None]"
C[C@@H]1CCCCN(C)C1=O,"[None, None, None, None, None, None, 91.7317756559676, None, None, None, 100.899682146006, None, None, None, 96.3966775619965, None, 96.9965761660157, None, 98.0275734530166, None, 91.6276091620166, None, 91.9752491479949, None, None]"
C[C@@H]1CCCCC(=O)N1C,"[None, None, None, None, None, None, None, None, 88.7159674020198, None, 99.2807089259917, None, None, None, 97.4565402629959, None, 96.8233836819893, None, 96.6094031129945, None, 93.6990163709946, None, 92.8242688249915, None, None]"
CCCC(=O)C(N)=O,"[89.3190035510311, 80.968741287997, 89.8034404989851, None, 80.8181391280205, None, None, 100.248955313008, None, None, 97.7157014800193, None, None, None, 120.486120563029, None]"
CNc1cnnc(N)c1,"[81.9765207419851, 104.148296239008, None, None, None, None, None, None, None, 91.9344610630266, None, None, 94.3509982220249, 105.890888732032, None, None, None]"
CC/C=C/CCC(C)(C)O,"[75.4447795609611, 99.1903476299701, None, 98.3450930069997, 74.4802982279706, 83.8690878859866, 84.8072138410079, None, 96.438093155999, 100.283468307993, None, None, 83.5904738900123, None, 106.505847552013, 106.428663944994, 81.9740107059914, None, 96.7838506150178, None, None, None, None, None, None, None, 104.158963892017]"
C#C[C@H](C)CCO,"[None, None, None, None, 87.3925509210081, 94.635259798985, 131.465645536024, None, 101.922521816028, None, None, 99.0102525469968, None, 92.523064505003, None, 103.789361091023]"
C=C=C(CCO)CCCC,"[None, None, None, 75.9963599719953, 95.9724814779974, None, 76.3439999580093, 87.8041968249676, 87.4358490419702, 88.9286929530178, None, 88.0903409290299, None, 92.3975627049988, None, 105.589056903009, 87.2921494810119, None, 97.105135223027, None, 94.7180909870255, None, 100.205657192011, None, None]"
C=C=C(CCO)C(C)(C)C,"[None, None, None, 76.6602644939955, 96.9444929189689, None, 75.8990960769555, None, None, 88.6055258180133, None, 88.8057011890073, None, 93.1348857799921, None, 105.622314879996, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@@H]1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 100.256485420989, None, None, None, 103.720962610017, None, 98.2522216750202, None, 97.7753148350115, None, 89.7036665679873, None, 90.155473047988, None]"
O=C1CCCC(=O)N1CO,"[None, None, None, None, None, None, None, 107.038602692988, 95.5294601239389, None, 92.5142793789895, None, 97.9208969229649, None, None, None, 94.049793901965, None, 105.353741027961]"
C1COCNN1,"[None, None, None, None, None, None, 88.935595552036, None, 90.0632292250426, None, 89.6842137890364, None, 75.8557979560291, 78.1675411120424]"
C#C[C@H](CC)CCCC,"[None, None, None, 91.2372985640033, None, 89.645935740026, 87.4176512809804, 89.2104444939841, 131.367126623023, None, 98.2766945260297, None, 100.131611130019, None, None, 98.4429844110379, None, 97.2664050360122, None, 97.0637196290246, None, 100.147926364014, None, None]"
CC(C)C#C/C=C/C(C)C,"[73.6720666360137, None, 117.691195476987, None, 137.174722417985, None, 99.8417019720021, 69.2813861629701, None, None, None, None, 81.0189420080129, None, None, None, 99.1790524679987, None, 77.2275326299901, None, None, None, None, None, None]"
C=C(CC)C(=O)COC,"[None, 95.8199967909901, 78.3168882539863, 91.7606410700017, None, None, 77.8161360720022, 85.264040392996, 108.705266597024, None, 85.7673026110095, None, 101.40294436402, None, None, 81.5510696400248, None, 97.031716670034, None, None]"
COC[C@H](C)OC(C)(C)O,"[84.8059588230468, 86.4136368810184, None, None, None, 90.4133792470146, 85.1190858140409, None, 101.099857517, 96.3075712840432, None, None, 94.82539502604, None, None, 101.501463277021, None, None, None, None, None, None, None, None, 106.252333916011]"
COCCNC(=O)COC,"[84.5204422279829, 87.3730981419859, 80.7196202150195, 102.849352609006, 102.444609304029, None, 88.3689549249685, 83.0552087129726, 84.4620838909875, 95.380740491029, None, None, None, None, None, None, 111.579257817009, 87.9830368900154, None, None, None, None]"
COC[C@H](C)O[C@H](C)CO,"[88.2647884310175, 87.4540468029955, None, None, None, None, None, None, 99.7450655859964, 96.1262211830016, None, None, 94.6283572000024, None, None, 101.137508057012, None, None, None, 104.251207714998, None, None, 92.6065232020063, None, 106.444979179024]"
CCCC=C=CCC(C)C,"[90.1862209889817, 76.5460578559629, None, None, None, None, 75.3977163860086, 88.1537193379769, None, 100.431560432011, None, None, 97.2965254680075, None, 85.4880611060011, None, 86.3828889399891, None, 87.3963159749986, None, 95.3104594829924, None, None, None, None, None, None]"
C#CC[C@@H]1C=CCCC1,"[None, 125.612869092998, None, None, None, None, None, None, None, 131.514591238007, 89.0912177840355, None, None, 108.646280751031, 107.725725048036, 83.6726775690188, None, 97.2300095140328, None, 97.738919313032, None]"
C=CCNC(=O)OCCO,"[None, 93.6958788260025, 85.3060834959968, 106.237273699942, None, 101.68469590495, 95.9065930329854, 88.3093415699763, 98.2164536619321, 109.590054286966, None, None, 78.867213646988, None, 109.273162241982, 97.8951690539585, None, 95.7296354950042, None, None]"
CN(N)C1=NCCN1,"[68.0037778390212, 64.3548130039955, 88.6695317359944, None, None, None, None, None, 91.7575035250097, None, None, 78.6645282400004, None, 86.0352489540107, None, 90.0042433790131, None, 90.4190268280004]"
c1ccc([C@@H]2CO2)nc1,"[None, None, None, None, None, None, None, None, None, None, 112.58201719901, 110.403933460016, 112.927774658029, None, 103.180049852027, None, 106.227233556039]"
CC=C(CO)CO,"[100.206912209972, None, 96.7154521340121, 82.4954706849947, None, None, 86.1663983350363, None, None, 105.595959502027, 78.8176404360062, None, 102.777816583008, None, None, None]"
N=C1C=CC=C1,"[None, None, None, None, None, None, 89.8498761649927, 116.953244892996, 114.174635041002, None, None]"
C=C1C=CN=C1,"[None, None, None, None, None, None, 110.162342495002, None, 117.293354770993, 114.043485659994, 109.528558404997]"
CC(C)CNC(C)(C)CO,"[88.3162441689946, None, 79.2399539929387, 83.1386674099402, 84.3604274329945, 83.5829437820313, None, 81.1224809930012, 98.7536013660027, None, None, None, 95.9630688430212, None, None, None, 90.5369985200235, None, 96.017034616992, None, None, None, None, None, None, 91.9714840940044, None, 104.827260977006]"
CN(C)/C=C\C(=O)O,"[None, None, 99.199760264982, None, 108.040107056992, None, 106.448744232979, 90.3167428610089, None, None, None, None, None, 100.405832563005, 108.778057641019, 103.907960292009]"
C1=CC12CCCC21C=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 92.9980888180164, None, None, None, None, None, None, None]"
C#CCn1c(C)cnc1C,"[None, 114.586908453978, None, None, 111.963293325003, None, None, None, 109.646530097002, None, 131.813913031001, 82.7245114699871, None, 87.3304275299866, None, None, 115.501189066988, 89.1527136659872, None, None]"
CCOC1=CCC=CC1,"[89.1138081080141, 63.6444728159697, 102.130854804001, None, None, None, None, None, None, 101.453145084, None, None, 95.0663584820023, None, 115.381962357003, 74.3987220579982, None, 108.836415978014, 108.825120816007, 77.454690888023, None]"
C=CCCN(C)N=O,"[None, 97.8637936040021, 64.7683414350215, 69.1038011159904, 68.907390798987, 45.0884041769849, None, 108.503836208034, None, 106.104241792028, 83.3582955600278, None, 88.6230960700402, None, 89.2380548900214, None, None]"
CO[C@@H]1NC(=O)C[C@H](C)N1,"[88.5559526070314, None, None, None, None, None, None, None, None, None, 96.3941675260385, None, None, None, 108.821355762017, 93.7674148520359, None, None, 101.051539324015, None, None, 97.0844274260436]"
CNC1=CC(=O)CCC1,"[75.2144837580075, 103.030075200978, None, None, None, None, None, None, None, 89.3008057900413, None, None, 90.2546194700587, 113.072729237055, 92.6918644260405, None, 97.0831724080468, None, 86.189616168049, None]"
C/C=C/CCCC#N,"[102.057436251008, None, 101.435574832009, 77.2055698150456, 84.6515916090085, None, None, 86.9194091350256, None, None, 106.843447394017, 106.881097934029, 85.4855510700074, None, 99.1206941310033, None, 92.9874211650077, None]"
C=C(C)CC(C)(C)C(=O)O,"[None, 96.1902271009827, 95.9511461720156, 63.2949503029961, 76.306349418033, None, 88.6193310160498, None, 108.30115080101, 109.640882516016, None, 86.4148918990153, None, None, 88.8853948320201, None, None, None, None, None, None, None, 111.519644462017]"
C/C=C(/OC)C(=O)OC,"[102.881983077031, None, 95.4434913910132, 61.4237184649765, 98.390901163991, None, None, 85.6292506310013, 82.342985998023, None, None, 106.977734319999, 95.1893502460128, None, None, 97.8487333880044, None, None]"
COC(=O)C(OC)=C(C)C,"[83.6400471009585, 96.4851563309872, None, 99.4815118059841, 95.5325976690023, 59.1678236099649, None, None, None, 97.7370367860011, None, None, 96.3935400170045, None, None, 83.7517437029975, None, None, None, None, None]"
CCOC(C)(C#N)OCC,"[None, None, 75.2991974729719, 80.1548621150543, None, None, None, None, None, None, None, None, None, None, 102.249454005023, None, None, None, None, None, None, None]"
C1COc2nnnn2C1,"[None, None, None, None, None, None, None, None, None, None, 99.7268678250067, None, 95.9417335370037, None, 93.4844082930013, None]"
CC[C@@H]1CC=C(C)CC1,"[89.1502036299935, None, None, None, None, 100.848226407993, None, None, None, 99.5191623460317, None, None, 97.2381671310478, None, None, 83.9983547400169, None, 108.04638214694, 88.0520628800195, None, None, 85.1743066060442, None, 97.4590502990252, None]"
C=C(CO)C(C)(C)O,"[None, 95.8181142639948, 83.1430599730718, 93.7674148520002, 68.2208959529724, None, 84.4771441070209, 108.825120816007, None, 77.3749972450102, None, 103.421013308025, None, None, None, None, None, None, 104.636498241024]"
CC=C=CC[C@H](C)O,"[81.2812407700284, None, None, None, None, None, None, 88.8803747599971, None, None, None, None, 87.8794979049915, None, None, 101.458165156023, None, None, 105.468575174992]"
C=CCC(C)(C)[C@H](C)O,"[None, 98.4580446269642, 70.3826644580076, 85.3293013290096, None, None, None, None, 109.184055963993, None, 104.867421553012, 83.5088977200042, None, None, None, None, None, None, None, None, 99.2888665430068, None, None, 103.490039297994]"
CC[C@](C)(C#N)NC,"[90.6430475410055, None, None, None, None, None, 84.8655721779676, 99.5273199630111, None, None, 97.6686383049954, None, 100.858894061002, None, None, 94.7569965449986, 93.8201256080098, None, None]"
c1cc[nH]cc[nH]c1,"[None, None, None, None, None, None, None, None, 104.753842424013, None, 107.539354875043, None, None, None, None, None]"
CC(C)(C)C(CN)CN,"[82.7220014339935, None, None, 80.8419844700316, 78.0903575049519, None, None, None, 99.6107786600144, None, None, None, None, None, None, None, None, 94.8040597200225, None, None, None, None, None, None, None, None]"
N/C=C/CN,"[103.879094877992, None, None, None, 87.6485745930038, None, 105.621687370998, 108.751702262996, 78.718494013989, None, 99.2863565069953, None]"
O=C1CCC[C@H](O)N1,"[None, None, None, None, None, None, None, None, 92.8311714240098, None, 96.582420226027, None, 100.509371548029, None, None, 104.879971733016, 107.573867870027]"
Cc1cc(=O)c(C)co1,"[107.005344716036, None, None, None, None, 109.150170478043, None, None, None, 90.991942545052, None, None, 114.964668871987, 90.6901107160293, None, None, 111.491406557017]"
C[C@@H]1N=N[C@H](C)NN1,"[None, None, None, None, None, None, None, None, 100.666248798025, None, None, None, None, 102.449001867018, None, None, 74.5919948300096, 74.5825821949977]"
C/C=C/COCCC,"[101.741171715022, None, 96.2805883970043, 71.5247308379777, 85.5671272400155, 85.4315852959653, 90.2257540559889, 86.9595697110312, None, None, 106.435566544012, 108.419122493033, 80.1824725110203, None, 93.6739160110223, None, 98.0689890470191, None, 99.9433584300308, None, None]"
CCC/C=C/COC,"[89.6346405780189, 74.0661422879462, 100.007364347976, None, 96.2347802399773, 70.5721721759928, 84.2368081600213, 100.054427523, None, None, 97.3555113140013, None, 84.0554580590154, None, 106.176405326989, 108.301778310009, 80.1918851459965, None, 95.1993903900231, None, None]"
C/C=C/COCCCC,"[101.764389547999, None, 96.2579980730256, 71.8755083689838, 85.3343214009969, 85.5639896949877, 88.3846426500002, 88.9324580070083, 86.9532946210471, None, None, 106.456274341031, 108.425397583018, 80.1724323670456, None, 93.4053421590226, None, 98.233396405032, None, 96.8265212270171, None, 100.207539719042, None, None]"
CCC/C(C)=C/COC,"[89.8906642499789, 74.6867486889844, 96.3979325799934, 97.9127393059855, None, 96.4299355389839, 69.8367316279948, 85.7478498319516, 100.949255356988, None, None, 97.7207215520066, None, 86.3998316830176, None, 87.7891366090056, None, None, 107.117668827002, 79.7771016970093, None, None, None, None]"
C[C@H](O)CCOC(C)(C)C,"[None, None, None, 88.2170977470309, 86.706683583992, 86.9495295669852, 85.575912366029, None, None, 101.389766675017, None, None, None, 106.909335839029, 99.5894433540326, None, 93.165006212023, None, 100.08894051802, None, None, None, None, None, None, None, None]"
C=CC/C=C/CCC=O,"[None, 85.4522930929844, 86.2912726260064, None, 99.8027964139933, 68.256036456955, 84.5317373900257, None, 109.645275079005, None, 106.539105529, 74.4275874719967, None, 106.742418445022, 106.62005419001, 84.3447397079985, None, 89.0874527300093, None, 89.2098169850214]"
CN1C[C@@H]2C[C@]2(C#N)C1,"[80.3926880259889, None, None, None, None, None, None, None, None, None, 91.9043406309956, None, None, 90.0795444590014, None, None, 109.340933213989, None, 90.2966625729883, None]"
CCCC(N)(CC)CC,"[88.136776594984, 86.9219191709836, 79.8542853040285, 86.1682808620315, 79.6095567940043, None, None, None, 100.159849035019, None, None, 96.2761958340154, None, 96.5435146680182, None, 99.762008329025, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(N)(CC)CCC,"[None, None, 79.6867404010234, 85.7936579890143, 79.2732119699974, 88.8257814769922, None, None, None, None, None, None, None, None, None, None, 99.6220738220216, None, 96.521551853038, None, 99.0234302360349, None, None, None, None, None, None, None, None, None]"
C=CCCC(C)(C)CO,"[None, 98.7134407899971, 73.2001798679923, 85.7434572689983, 85.2954158429881, None, 83.0345009160249, 95.5558155019793, 109.522283314995, None, 105.928539272008, 83.4442642930247, None, 95.1253443279961, None, None, None, None, None, None, None, 93.3407087320075, None, 103.374577642]"
Cn1cc(CC#N)cn1,"[100.836303736988, None, None, None, None, None, None, None, None, 94.8304150980273, None, None, 119.246162779021, 82.2030514910196, None, 115.552644805001]"
C=C1CC[C@H](CC)C1,"[None, None, None, None, None, 89.2888831190358, None, None, 109.838547851052, None, 83.8119845670238, None, 96.5315919970483, None, None, 97.4534027180395, None, 99.7802060900504, None, None, 84.234925633026, None]"
COC(=O)c1nnoc1C,"[94.8768507640171, 101.340820973034, None, 115.02239970002, None, None, None, None, None, None, None, None, None, 90.4566773679053, None, None]"
CCC[C@H](O)[C@H](C)C(C)=O,"[90.2834848840215, 88.8948074669963, None, None, None, None, None, 87.0474209709878, None, 100.029954672026, None, None, 97.9641950439983, None, 98.3149725750044, None, None, 105.484890409022, None, 99.7921287610203, None, None, 94.643417416, None, None]"
CC[C@H](O)[C@@H]1CCCC1=O,"[90.7089359860175, None, None, None, None, None, None, None, None, None, 99.2756888540044, None, None, 98.4367093209824, None, None, 106.784461547987, None, 97.5625892840135, None, 97.0128914000102, None, 89.5210614489846, None]"
COC(=O)COCC(=O)O,"[None, 100.249582821935, None, 91.1902353889794, 81.9595779989565, 81.7851304969689, 92.1151836549983, None, 110.675017348009, 99.1953677019575, None, None, 88.2214903099841, None, 87.8016867891166, None, None]"
CC1(C)CC(=O)CC1(C)C,"[84.1658996429506, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.2772097940017, None, None, None, None, None, None, None, None, None]"
CC(=O)C(=CO)C(C)=O,"[None, None, 102.296517180011, None, 125.29095697599, None, None, None, 96.2849809600289, None, None, None, 97.8474783700076, None, None, None]"
C=CCN[C@H](C)C#N,"[None, 93.9675902229942, 72.6969176499788, None, None, None, None, 109.895651170015, None, 107.668621729002, 79.2280313220045, None, 97.0179114719976, None, 102.090694227995, None, None]"
CC[C@H](C)NCC#N,"[88.7398127439953, None, None, None, 75.8670931180363, None, None, 98.722853425009, None, None, 96.1889720830216, None, None, 99.4645690630269, None, None, 96.2347802400129, 80.1310167730075, None]"
C#CCNCC#N,"[None, 117.17977564203, 73.3049738710131, 75.9392566529967, None, None, 131.954475047038, 82.044291714028, None, 98.3363078810219, 81.8497639240198, None]"
O=C1CNC(=O)N1CO,"[None, None, None, None, None, None, 110.853857413022, 93.8182430810146, None, 83.8239072380293, None, 106.835917286036, None, None, 105.139760459002]"
CNC(=O)NCC(=O)O,"[98.3181101199608, 99.4651965719896, None, 97.2055366629875, None, None, None, 111.947605599971, None, None, None, 102.654197310035, 102.42013645302, None, None, None]"
CNC(=O)N[C@@H](C)C(=O)O,"[90.710818512977, 97.0379917599825, None, 95.221353204932, None, None, None, None, 110.10900422994, 93.3137258449686, None, None, 101.400434328026, 99.3572650241194, None, 98.3896461459942, None, None, None]"
O=CCC1CC1,"[None, None, 90.0801719679998, None, None, None, 88.6513339750046, 85.4284477510446, None, 105.460417558048, None, None, None, None]"
C=CC(=O)NCNC(C)=O,"[None, 100.777945399957, None, None, None, 94.77456679699, 100.660601216968, 90.9549195140028, None, 109.708653487988, None, 109.183428454994, None, 89.3905395769931, None, None, 97.2023991179955, None, None]"
C=C(CN)CN,"[None, 90.7095634950159, 74.9408898340205, None, None, 109.57499407104, None, 76.9131506210348, None, 98.6914779750169, None, None, None, None, None]"
C/C=C\C/C=C/C(=O)O,"[100.518784182969, None, 83.1851030760013, None, None, 107.280821167018, None, 112.854983613999, 86.0553292420313, None, None, 105.738404045024, 107.125198935019, 71.5881092470317, None, 106.731123283015, 112.738266940008, 113.233371541006]"
CNCCCNC(C)=O,"[82.8286779640095, 84.8480019259763, 83.8753629760064, 84.7482279950498, 99.8787250030156, 100.442855593982, 88.8483718010065, None, 92.8487416760368, None, None, 93.0796649879888, 90.7578816880366, None, 97.8562634960211, None, 90.12472510703, None, 107.193597415989, 97.2996630130353, None, None]"
Cc1ncccc1CN,"[97.9114842879887, None, None, None, None, None, None, 74.9358697620332, None, 90.3424707300153, None, None, 105.978112483026, 112.299010640011, 108.772410060033, 77.5130492250183, None, 99.2926315970329, None]"
C=C1CCCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 111.372179846997, None, 88.0106472860171, None, 94.5907066600261, None, 92.5883254410165, None, 94.4099840680187, None, None, None, None, None, None, None, None, None]"
C=C1C[C@H](C)CC[C@H]1C,"[None, None, None, None, None, None, None, None, None, 109.852980558016, None, 88.0049997050313, None, None, 100.45226822903, None, None, 97.6021223510207, None, 97.9485073190379, None, None, 101.443104940025, None, None]"
CC[C@H](C)/C(C)=N/O,"[89.5536919169736, None, None, None, 97.6661282689661, None, 63.108580130003, 100.42779537802, None, None, 96.7794580520289, None, None, 99.9753613890213, None, None, 89.4432503330027, None, None, 82.7891448970023]"
CC/C(=N/O)C(C)C,"[None, 94.7224835499788, None, None, 91.6903600620008, 74.1496009850208, None, 98.9493841740078, None, None, 83.9148960430136, None, 81.5140466090113, 85.8181308400238, None, None, None, None, None, None]"
CC[C@H](C)C/C=N/O,"[89.4344652069536, None, None, None, 99.7670284009766, None, 62.8481638949827, 99.5681080480151, None, None, 97.0731322640008, None, None, 100.070115247996, None, None, 83.3921810460136, None, 103.129221623013, 82.3975792809921]"
CC1(O)CCC(C)(O)CC1,"[86.4537974570241, 98.4191390689911, None, None, None, None, None, None, None, None, 100.902192182, None, None, 108.24467499101, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](c1ccc[nH]1)N(C)C,"[None, None, None, None, None, None, None, 79.6503448790083, None, None, 100.046269906021, None, None, None, 117.506707831025, 117.397521265015, 117.802892079026, 95.2928892310368, 92.7640279610366, None, None, None, None, None]"
Cc1ccc2n1[C@H](C)CC2,"[110.357497794026, None, None, None, None, None, None, None, None, None, None, 85.6926290400197, None, None, 116.84468583602, 117.483489998012, None, 100.516901656045, None, None, 96.6878417380105, None, 85.4717458720423, None]"
C[C@H]1CCC2CC[C@@H](C)N21,"[None, None, None, None, None, None, None, None, None, None, None, 99.8417019720378, None, None, None, 97.3034280670257, None, 96.369694675029, None, None, 96.40546268801, None, 97.3228808460123, None, None, 99.8410744630037, None, None]"
N#Cc1cc[nH]c1C=O,"[None, None, None, None, None, None, 109.807799909987, None, None, 119.719932074002, 118.774276011035, 104.060444979016, None]"
CC(=O)C1(C(=O)O)CC1,"[86.9846700710392, None, None, None, None, 109.776424459995, None, None, None, 94.6158070199984, None, None, 112.970445270028, None, None, None, None]"
C1=CCCNN=C1,"[None, None, None, None, None, None, None, 106.439959107037, 106.323242433046, 77.68812423604, None, 89.6678985550419, None, 87.1854729510316, 103.220210428033]"
CNCCCCCCCO,"[82.3555361780269, 82.7891448970023, 80.4504188540215, 87.6448095390133, 87.7728213750468, 86.498978105017, 87.8223945860287, 85.4918261600273, 94.7726842700304, 91.3483676570439, None, None, 92.8449766220463, 90.1278626520577, None, 97.4803856050427, None, 91.4324538630456, None, 96.9702207880466, None, 95.794268922055, None, 98.4021963260339, None, 93.4856633110338, None, 103.448623704027]"
CC1=C(C)[C@H](OO)CCC1,"[98.894790891003, None, 98.4523970459785, None, None, 42.3556024820003, None, None, None, None, 86.7556292860467, None, None, 85.1605014080434, None, None, None, None, 97.2180868430272, None, 96.6163057120127, None, 83.3614331050199, None]"
CN=C(NN)NN,"[84.2775962450253, None, None, 67.8500381340526, None, None, 87.4138862270256, None, None, 78.763047153037, 81.0296096610216, None, None, None, None]"
N/N=C(\N)N1CC=CCC1,"[68.5139426560172, None, 104.564962215026, 97.0988601330429, None, None, None, None, None, None, 79.4897025750215, None, 78.3677164830363, None, 77.5143042430151, None, 109.541736094017, 108.608630211019, 85.2878857350428, None, 92.789755830043, None]"
CNCc1cccc(O)c1,"[83.9782744520319, 72.8381071749791, 94.1426652339802, None, None, None, None, 113.223958905994, None, None, 91.7073028049937, None, None, 93.3381986960138, 79.3234126900133, None, 112.013494045019, 110.853229904023, 112.434552584026, 88.5170470490226, 112.308423274987]"
CO[C@@H]1CC2CCC1CC2,"[83.6701675330251, None, None, None, None, None, None, None, None, None, None, 94.5097579990165, None, None, None, 97.3279009180353, None, 100.349984262039, None, None, None, None, 99.4244084870213, None, None, None, None]"
C=CC(=O)[C@@H]1CO1,"[None, 96.7443175480106, None, None, None, None, None, 110.205640616017, None, 105.376331352047, None, 103.308689197024, None]"
O=C[C@@H]1COCCO1,"[None, None, None, None, None, None, None, None, None, None, 96.9959486570173, None, 95.931065883995, None, 98.5609561030254, None]"
O=NN1CC[C@H](O)C1,"[None, 45.7240707939852, None, None, None, None, None, None, 88.48190654504, None, 98.8358050450449, None, None, 104.522919112026, 88.9996014700171, None]"
O/C1=C/CCCCCC1,"[110.258351371991, None, None, None, None, None, None, None, None, 79.7181158510155, 108.698991507005, 87.3768631960121, None, 95.8909053080251, None, 93.8947991789996, None, 94.5957267320134, None, 96.1588516510263, None, 90.4955829260211, None]"
CC1=NN(CCO)C(=O)C1,"[106.618799172013, None, None, 90.8595381459939, 81.5604822750011, 98.1926083199923, None, None, None, None, 84.8210190390444, None, None, 91.4161386290154, None, 93.593594859011, None, 104.962802921021, 77.1930196350059, None]"
C[C@@H]1CCCN=C1N,"[None, None, None, None, None, None, 101.04965679702, None, 99.5461452329993, None, None, None, 97.5218011990095, None, 96.5673600100293, None, 83.6958954020315, None, 98.1085221140263, None]"
OC1=C[C@H](O)CO[C@@H]1O,"[114.339042398997, None, None, None, None, None, None, None, None, 84.8147439489889, 112.386861900003, None, 108.356371593013, 96.4782537320046, None, None, 104.313958615018]"
CCCC[C@](C)(O)CO,"[88.8973175029543, 85.8482512718764, 87.4126312089931, None, None, None, None, 97.1760437399907, 100.501841439905, None, None, 96.5943428970325, None, 95.3587776760131, None, 96.8070684479948, None, 99.6132886959724, None, None, 104.217322228905, 93.3425912590027, None, 103.079020902997]"
CC(=O)O[C@H](C)[C@H](C)O,"[94.8260225350027, None, 101.030204018033, None, None, None, None, None, 97.2996630130353, None, None, None, 101.659595545014, None, None, None, 100.604125407039, None, None, 105.189333670019]"
CC(C)/C=C/C(=O)C(C)C,"[69.8373591370289, None, 97.7326442230478, None, 95.5802883530602, None, None, 78.5371439130366, None, None, None, None, 77.3153838900893, None, None, None, 104.952762777046, 106.076003887064, 86.0515641880765, None, None, None, None, None, None]"
CC(C)[C@H](C)/C=N/O,"[None, None, None, None, None, None, 62.3091336639882, None, None, None, 94.7607615990248, None, None, None, None, 99.8586447150307, None, None, 102.418881435023, 82.223759288003]"
CCC(C)(C)/C=N/O,"[89.8279133499946, 69.5066618939721, 71.8711158059593, None, 96.8760944379632, None, 61.8899576519764, 100.080155392006, None, None, 97.1722786860002, None, None, None, None, None, None, None, 103.198875122015, 82.100140014994]"
O=C(O)Nc1ccoc1,"[None, 112.971072778991, 92.6924919349319, None, None, None, None, None, None, None, 94.1232124550293, 118.843302001004, 117.913333663033, 120.102712563998]"
O=C(O)Nc1ccco1,"[None, 112.821098128013, 81.8133684020403, None, None, None, None, None, None, None, 89.4445053510352, None, 118.166847299035, 118.982608999044]"
C=C(C(C)=O)N(C)C,"[None, None, 83.8646953230333, None, None, 69.4326158320164, None, 110.049390875019, None, 93.7316468390192, None, None, 89.997968289029, None, None, None, None, None]"
CC(C)=CC(O)O,"[None, None, None, 98.4367093210181, None, None, 87.7408184160206, None, None, None, None, None, 109.777679478028, 81.6163305760028, None, None]"
CC/C=C/C=C/C=C/C=O,"[66.3553116960098, 101.023301418979, None, 118.341922310021, None, 119.767622757988, None, 99.8366819000148, None, 100.545767070008, None, None, 74.7369494090004, None, 107.031700094005, 107.586418049996, 108.164353838999, 109.408704185996, 95.3719553650155, 111.963920834001, 89.2838630470128]"
C=C(C#N)[C@H](O)C(C)C,"[None, None, None, None, None, None, 88.2083126210174, None, 113.335655507998, None, None, 105.057556779995, 94.3704510010115, None, None, None, None, None, None]"
CCCCOCN(C)C,"[88.8847673230573, 88.4091155010098, None, None, 82.8399731260523, 80.8978327710333, 80.8790075010095, None, 100.184949395063, None, None, 96.7179621700414, None, 98.2396714950518, None, 93.1355132890618, None, 94.6032568400658, None, 91.6269816530538, None, None, None, None, None]"
CCC(=O)/C(C)=C/OC,"[84.5976258350377, 83.9789019609947, None, None, 106.003840351996, None, 100.179929323004, 61.8598372200168, 100.450385702035, None, None, 89.7224918380468, None, 86.7951623530183, None, None, 105.766014441026, None, None, None]"
CNc1cccnc1N,"[68.3658505320344, 102.95289159403, None, None, None, None, None, None, None, 91.7405607820168, None, None, 82.6510929170298, 110.564575764038, 112.607745068052, 107.400047877038, 86.0841946560298, None]"
CCCCC/C=N/OC,"[89.2022868770047, 87.8016867889739, 88.3676999070073, 73.542172272985, 99.8046789409886, None, 53.1832702769861, 64.4395267189599, 100.137886220003, None, None, 96.9903010759959, None, 97.4508926820101, None, 97.6240851660009, None, 83.012538101009, None, 103.202640176006, 96.3552619679941, None, None]"
CC1=CCC(=O)OC1=O,"[108.422887547024, None, None, None, None, None, None, None, None, None, None, None, 109.607624539029, 77.7220097220258, None]"
CC1(C#N)C=CC=CC=C1,"[57.8914703040128, None, None, None, None, None, None, None, None, None, 101.472597863022, None, None, None, None, None, None, None, None]"
NC(=O)C(O)(CO)CO,"[106.867292735992, None, None, 97.4063395429799, None, None, None, None, 116.118030414036, None, 107.071233161048, None, None, None, None, None, None]"
O=C(O)C(O)(CO)CO,"[None, 111.456266053034, None, 91.879240270952, 74.3240484869727, None, None, None, None, 106.580521123003, None, None, None, None, None, None]"
CCc1ccc(C(=O)O)o1,"[75.2389566089814, 108.791235329986, None, None, None, 112.297128112945, None, None, None, None, 100.949255357059, None, None, 83.0426585330399, None, 118.690817314032, 119.499048906024, 111.084153216046]"
C=CC/C=C(\C)C=C,"[None, 79.2587792629982, 86.0590942960218, None, None, 111.427400639, None, 109.634607426032, None, 105.237024354006, 70.1492311100262, None, 107.196107452018, 89.757004833031, None, None, None, 109.18342845503, None]"
CC[C@@H]1C=C[C@H](C(=O)O)O1,"[90.9022087580289, None, None, None, None, None, None, 110.551398075, None, None, 98.8351775360108, None, None, 98.0376135970269, None, None, 114.683544840019, 116.429274878034, None, None]"
C/C=C1\CCCC1(C)C,"[100.419637761041, None, None, None, None, None, 72.152867346997, None, None, 84.6384139200417, None, None, 105.842570539011, 82.9861827230399, None, 95.8193692820273, None, 97.3755916020219, None, None, None, None, None, None, None]"
CCN(CC)N(O)N=O,"[87.9127558820145, 63.4392773729884, None, None, 55.8664987610245, 51.6502657900042, 26.66348491899, None, 99.7199652260241, None, None, 94.4664598780188, None, None, None, None, None, None, 78.8872939350087]"
C=CCC/C(C)=N\OC,"[None, 99.7149451540011, 62.8588315480271, 97.0361092329873, 98.9889172409793, None, 53.9808342160056, 64.6076991309634, 109.562443891, None, 105.417119437015, 84.0410253520162, None, 86.298802734023, None, 87.8292971850112, None, None, 96.3439668060226, None, None]"
C=C1CC(CC)C1,"[None, None, None, 89.146438576003, None, None, None, 109.370426137021, None, None, None, 97.5167811270221, 96.9997137110078, None, 100.095215608004, None, None, None, None]"
CCC1CC(C(C)=O)C1,"[88.9795211819608, 88.9644609659631, None, None, 84.3447397079985, 84.7676807739651, None, None, None, 100.061957631017, None, None, 97.0323441789968, None, 96.9639456979911, None, None, 88.6933770780055, 95.0544358109968, None, None, None, None]"
CCC1CC(=O)C1,"[89.9854181090964, 89.1257307790553, None, None, None, None, None, 100.146043837018, None, None, 97.1584734880707, None, 97.5883171530912, None, None, None, None]"
C=C[C@H](C)/C(C)=N\OC,"[None, None, None, None, 99.2010152830146, None, 52.9849774330231, 64.2537840550008, 108.748564718022, None, 105.798644909015, None, 100.61542056901, None, None, 87.6535946650268, None, None, 96.4048351790116, None, None]"
C/C=C/C/C(C)=N\OC,"[101.473225371985, None, 88.2177252560293, 83.035755933986, 99.4683341169817, None, 53.369640450015, 64.4903549480456, 86.8767385230263, None, None, 106.397288495037, 108.140508497023, 76.572413234039, None, 88.3306768760295, None, None, 96.3056887570122, None, None]"
CCC1CC(OC(C)=O)C1,"[88.9531658039916, 89.2280147459754, None, None, 97.0279516160079, 99.4859043690087, 94.5656063000181, None, None, None, 100.131611130019, None, None, 96.9871635310038, None, 97.411987124037, None, None, 97.7859824880202, 97.2143217890367, None, None, None, None]"
CC(=O)[C@H](O)[C@H](O)C=O,"[89.5919699659839, None, None, None, None, None, None, None, 97.8455958430124, None, None, None, 107.822988943005, None, 108.269775351018, 92.1522066860119]"
CO/N=C1\C=C(C)CCC1,"[63.8120177190104, 54.1220237410059, None, None, None, 101.370313895995, None, None, None, None, 96.0866881160301, None, None, 110.750945937032, 83.2673067550435, None, None, None, None, 97.7652746910368, None, 86.6847207690474, None]"
CO/N=C(/C)C=C(C)C,"[None, 55.48685581602, None, 94.4501446440243, 108.115408137051, None, 94.8743407280234, None, 95.9975818380411, None, None, 88.5622276970156, None, None, None, 87.0354983000179, None, None, None, None, None]"
CCC/C=C/C(C)=N\OC,"[89.7105691670055, 69.2023200289914, 99.7168276809964, None, 110.570223344989, 98.9462466290157, None, 54.1929322580052, 63.1550157959927, 99.9646937360126, None, None, 97.2406771670415, None, 78.7115914150242, None, 105.216944066021, 108.873439009028, 89.9101170290368, None, None, 96.2856084690273, None, None]"
CC/C(=N/OC)C1CC1,"[75.9367466170031, None, None, 51.7983579140227, 64.0768265169839, 103.258488477008, None, None, None, 98.6971255560383, None, None, 83.8590477420476, None, 96.2485854380137, None, None, 103.813833942032, None, None, None, None]"
C=CC1=NN(C)C(=O)C1,"[None, 118.698347421977, None, None, 86.1180801419799, None, None, None, None, 109.913848931005, None, None, 92.6021306390174, None, None, 78.8101103280252, None]"
C=Cc1ccn[nH]1,"[None, 122.506699542993, None, None, None, None, None, 108.917992148022, None, None, 118.888482649032, None, 101.63888774803]"
C=Cc1ccn(C)n1,"[None, 119.748169979002, None, None, None, 90.4861702909735, None, None, 109.016511061023, None, None, 119.120033470018, 117.920863771014, 92.9096100490258, None, None]"
CNc1nccnc1C,"[79.7256459589965, None, None, None, None, None, None, 99.2712962910155, None, 91.1965104790349, None, None, 92.8725870180479, 106.79952176402, 108.621807900021, 89.7224918380468, None, None]"
Cc1cncc(N(C)C)n1,"[99.9308082500268, None, None, None, None, None, None, None, None, None, 90.781727030012, None, None, 108.060814854011, 103.586048175037, 90.3230179510287, None, None, None, None, None]"
Cc1nccnc1N(C)C,"[94.088071951011, None, None, None, None, None, None, 72.7471183700304, None, None, 89.1796965530261, None, None, 107.697487143001, 106.543498092025, 90.7434489810017, None, None, None, None, None]"
NCCNCCCO,"[87.6448095390133, 76.3659627730252, 84.6164511049545, 84.9433832939851, 86.0490541520115, 89.343476402005, 98.5051078019881, 99.8078164860163, None, 92.2180951310239, None, 91.4424940070202, None, 93.3909094520234, 91.1237194350047, None, 99.5323400349984, None, 91.6734173190079, None, 105.166115837007]"
CNc1cn[nH]c(=O)n1,"[93.4913108919839, 108.663851002986, None, None, None, None, None, None, None, 93.9550400429902, None, None, 103.557182760967, 108.843318576997, 102.71067312]"
CC(=O)NCCC(=O)NN,"[90.6185746900316, None, 97.6297327470223, 98.7987820140313, None, 91.603136311007, None, 82.4653502530351, None, 97.3730815660282, None, None, 109.288849967049, 91.8830053250495, None, 93.8634237290432, None, 80.651849243048, 82.4760179060438, None]"
CC(=O)NCC(=O)NN,"[89.7682999950025, None, 97.5343513790134, None, 84.8724747770215, None, 84.9590710190526, 82.4653502530707, 97.3768466200544, None, None, 108.602982630033, None, None, 82.6027747240448, 83.1562376620385, None]"
N/C(CC(=O)NO)=N\O,"[None, None, None, None, 82.5751643280075, 74.6691784370288, None, 68.0081704020101, 91.2059231140111, None, None, None, None, None, None]"
CC(C)c1cc(N)n[nH]1,"[None, None, 106.781324002995, None, None, None, None, None, None, None, None, None, 84.4307084409954, None, None, None, 118.716545183003, None, None, 90.4045941210011]"
CC[C@H](C)c1cc(N)n[nH]1,"[89.9044694481224, None, None, None, None, None, 110.060686037134, None, None, None, 99.802796414136, None, None, 97.1967515370811, None, None, 100.247700295118, None, None, 118.83577189313, 90.6945032790182, None, 91.6043913291109]"
CCCCc1cc(N)n[nH]1,"[88.3281668400358, 87.3323100569819, None, 108.798765438002, None, None, 109.959029578998, None, None, None, 98.0771466640341, None, None, 95.9825216220078, None, 96.6225808019969, None, 86.4437573129781, None, 118.690189804998, 90.4165167920424, None, 90.7271337470429]"
CC(C)CCNC(C)C,"[87.1691577170014, None, 85.6104253609775, 79.5279806239962, 81.8648241399818, 81.7280271780061, 81.7022993089641, None, None, None, None, 94.8398277330035, None, None, None, 97.3448436610282, None, 88.6525889930015, None, 92.56887266203, 89.5499268630188, None, None, None, None, None, None]"
CC[C@H](CC(C)=O)C(=O)O,"[90.2797198299954, None, None, 83.3149974389587, 85.4773934529924, None, None, None, 110.269019025, 99.6001110070057, None, None, 97.8029252310131, None, None, 89.4225425360193, None, 94.9163838310243, None, None, 112.430787529999]"
N#C[C@@H]1CCO1,"[None, None, None, None, None, None, None, 101.761252003007, None, 95.8118391740107, None]"
CCCCNN=O,"[89.4407402970447, 88.345109582993, 80.2508709920259, 67.9893451319863, 47.6329531720168, None, 100.330531483016, None, None, 96.4638210250054, None, 97.8135928840218, None, 89.3008057900057, None, 81.6464510080337]"
C/C=C/C#CCCCC,"[103.629346296106, None, 137.614606227087, None, 120.183661225079, None, 89.6089127090839, 89.4639581301288, 82.4578201451254, None, None, 107.128336480118, 99.5467727421047, 84.1056587791027, None, 98.6362571831206, None, 97.272052617105, None, None, None, None]"
COC(=O)Cn1ncnn1,"[96.4355831200053, 101.984017697979, None, 85.2295273979761, 98.4894200769563, None, None, None, None, None, 99.0460205599778, None, None, 93.3632990559861, None, 119.676006444041]"
N[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, 102.735773480008, None, None, 99.1828175220248, None, 97.3774741290171, None, 98.8696905310307, None, 94.4802650760196, None]"
C1=CONN=C1,"[None, None, None, None, None, None, 116.24729726803, 107.267643478016, None, 106.350225320013]"
COC(=O)CC1(C)CC1,"[92.7797156860684, 100.557689741049, None, None, 91.3935483050368, 97.5004658930633, None, None, None, 98.1637429060652, None, None, 92.2645307970493, None, 98.7115582630732, None, None, None, None, None, None]"
CCCCn1[nH]nnc1=O,"[88.6425488490268, 89.11318059898, 83.7197407439713, 68.1920305390096, None, None, None, None, None, None, 100.362534442043, None, None, 96.1375163450088, None, 98.085931790012, None, 91.7079303140278, None, 73.9513081409864]"
COC(C)(CC(C)=O)OC,"[None, 87.8794979049915, 87.2325361260198, 80.2502434830275, 83.6356545379696, 85.0155468289813, None, None, None, None, None, None, 101.51966103801, None, None, 94.1627455219652, None, 94.1175648740079, None, None, None, None, None]"
C[C@H](O)c1cccn1C,"[None, None, None, None, None, None, None, 78.2045641429846, None, 100.904702218136, None, None, None, 104.975353101132, 116.732361725125, 117.562556132134, 117.573223785107, 93.7303918211294, None, None]"
C[C@H](O)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, 101.250459677012, None, None, None, 103.813833941997, 117.548750934026, 117.542475844006, 117.846817709023, 91.9664640219101]"
CC/C=C/C=C/C(=O)OC,"[69.3585697699893, 101.282462635967, None, 118.579120711993, None, 107.719449958016, None, 100.080782901005, 93.6645033759747, 100.614165551014, None, None, 76.428086164011, None, 107.228737920007, 108.695226453014, 109.364778556, 112.127700683016, 97.5224287080079, None, None]"
CCOC(=O)[C@H](C)NC,"[90.2533644519906, None, 100.014894455957, None, None, None, None, 84.9847988880233, 101.499580750025, None, None, 96.2090523710065, None, None, 101.305680469016, None, None, 96.8742119110037, 92.3178690620217, None, None]"
C[C@H](N)[C@H](O)c1ccco1,"[None, None, None, None, None, None, None, None, None, None, 101.03145903603, None, None, None, 100.863286624027, None, None, None, 119.342799165027, 118.078368530009, 117.929021388029]"
NCCc1nc(N)n[nH]1,"[90.3700811260169, None, None, None, None, 113.959399454028, None, None, None, 99.556812886008, None, 91.9639539860235, None, 88.7667956310341, None, 99.1244591850295, None, 94.2782071780304]"
COc1ccc2c(c1)CC2,"[66.4695183340068, 100.885876948005, None, None, None, None, None, None, None, None, None, 96.2322702040193, None, None, 112.88259401, 110.92100087603, 113.250314284035, 92.5575775000228, None, 92.5343596669744, None]"
CCC(=O)N[C@H](C)C(=O)O,"[86.6652679899895, 88.7937785180374, None, 97.9108567789903, None, None, None, None, 110.137869643939, 100.467955954026, None, None, 91.8729651808965, None, 106.591188776047, None, 99.209172899994, None, None, None]"
OCCOc1ccccn1,"[97.4408525379998, None, 81.1607590420115, 105.504343188009, None, None, None, None, None, None, 105.184313598032, None, None, 96.9564155900101, None, 114.066703493007, 110.801146657012, 113.835152672021, 107.417618129029]"
N#C[C@@H]1C[C@@H]1C(=O)O,"[None, None, None, None, None, None, 111.005714590995, None, None, 108.647535769027, None, None, 113.313065184019]"
CCOC(=O)[C@@H]1C[C@@H]1C#N,"[90.667520392015, 97.6102799679644, 101.359646242986, None, None, None, None, None, None, None, 101.571744284986, None, None, 96.3841273819926, None, None, 108.925522256003, None, None]"
N[C@@H]1C(=O)NO[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 110.205013107055, None, 100.326766429026, None, None, 88.9726185830139, None, 115.589667836014]"
O=c1[nH]ccn2cncc12,"[None, None, None, None, None, None, None, None, None, None, None, 95.9210257400203, 114.758218411009, 118.118529106014, 116.403547009028, 116.599957325996]"
CCCNC[C@H](N)C(=O)O,"[89.4947060709798, 81.4745135419684, 86.9250567160113, 84.6591217169894, None, None, None, None, 112.085657579979, 99.2618836560035, None, None, 97.2274994780034, None, 91.1343870880134, None, 95.690102427997, 90.7503515800199, None, None, 100.440345557989, None, None]"
Cc1ccc2occc2n1,"[99.8981777820022, None, None, None, None, None, None, None, None, None, None, 90.9429968430329, None, None, None, None, None, None]"
COC(=O)N(C)CCO,"[92.1302438710317, 99.9766164070182, None, 98.4417293930411, 91.9457562249981, None, None, 98.0018455840102, 98.4605546630649, None, None, 92.7784606680002, None, None, 93.3814968170472, None, 91.2071781320436, None, 105.566466578995]"
COC(=O)N1C=CCCC1,"[None, 98.8433351529902, None, 89.6007550920331, None, None, None, None, None, None, 98.2541042019797, None, None, 110.614776484019, 111.232872849028, 82.1591258610235, None, 98.5107553830451, None, 92.4634511500465, None]"
CC[C@H](NC(=O)OC)OC,"[87.7709388479802, None, None, 102.558188433028, None, 100.574004974972, 101.608767315999, None, 82.3611837590127, 99.9722238439936, None, None, 95.0218053430078, None, None, 105.600979573979, 98.0081206740301, None, None, 92.8016785009772, None, None]"
CC1(C)OCC[C@H](CO)O1,"[85.2433325959769, None, None, None, None, None, None, 98.1675079599843, None, None, None, None, None, None, None, None, 93.5390015760062, None, 100.418382743009, None, None, 94.265029489028, None, 104.376709515002]"
N[C@@H]1Cc2ccccc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.688211613005, None, None, 85.2251348350229, None, 111.02014729803, 111.84720416001, 110.781693878025, 112.058674693012, 86.9438819859995]"
CN(C)C(=O)c1cnc[nH]1,"[None, None, 93.3388262050122, None, 108.777430131985, None, None, None, None, None, 91.9978394720449, None, None, None, None, None, None, None, 99.6038760610318]"
C=CCC/C(C)=C/CC,"[None, 98.9010659810228, 60.8501752389977, 96.2937660860424, 97.1164303850342, None, 98.464319716984, 73.4681262110292, 109.17527083805, None, 105.827510323049, 83.4888174320193, None, 85.9003345190303, None, 86.6809557150213, None, None, 106.285591893034, 81.6872390930378, None, 100.312961231025, None, None]"
C#CCO[C@@H]1CCC[C@@H]1O,"[None, 118.136099358006, 70.6763386700152, None, None, None, None, None, None, None, 131.893606674014, 81.7305372140355, None, None, 94.9791347310442, None, 95.253983673028, None, 95.5087523270268, None, None, 103.837679284043]"
C[C@@H]1CNCCCC1=O,"[None, None, None, None, None, None, None, None, None, 99.7312603880313, None, None, None, 92.683079300027, None, 93.9945731100331, 90.672540464038, None, 95.956793753037, None, 90.1209600530395, None]"
C1=C2CC(CCCC1)C2,"[None, None, None, None, None, None, None, None, None, None, 105.015513676995, None, None, 89.506001232987, 91.8917904509916, None, 92.1904847349866, None, None, None, 96.0735104269921, None, None, None]"
C=C(C)CC/C(C)=C/C=O,"[None, 99.1313617840121, 97.4138696509966, None, None, 98.1348774919597, None, 98.7617589830178, None, 110.067588636009, None, 88.9211628450011, None, None, 86.527216010017, None, 82.8933113910246, None, 86.8227727490199, None, None, 105.476105283009, 86.7763370829945]"
C/C=C/CC/C(C)=C/C=O,"[102.230628734963, None, 100.301038559984, None, None, 97.6818159939622, None, 98.2007659370074, None, 86.8805035770168, None, None, 106.035843310987, 106.99530457199, 84.140799283014, None, 83.2422063949998, None, 86.3044503150088, None, None, 105.944226997004, 86.694133403988]"
C/C=C(C)/C=C/CC(C)C,"[101.347723572016, None, 98.4956951670118, 112.165351222992, None, 99.7682834190091, 68.5308853990101, 88.2478456879889, None, 80.4692441240096, None, None, 106.546008128018, 90.1548455389896, None, None, 107.499821808, 105.726481374019, 80.3123668740133, None, 95.4635716789982, None, None, None, None, None, None]"
CC[C@H](C)OC(=O)O,"[91.0371231930093, None, None, None, 104.665991163985, None, 112.41007973298, 100.40771509, None, None, 98.1248373480207, None, None, 101.829650484012, None, None, 110.674389839011]"
C=NCCCN(C)C,"[None, 73.9902136990309, 75.3061000719902, 80.2163579970417, 78.3990919330285, 77.1415638969931, None, 96.0195446530213, None, 83.37774833905, None, 96.5817927170285, None, 89.123220743026, None, 91.522187650033, None, None, None, None, None]"
C/C(N)=N/c1ccccn1,"[96.5529273030301, None, None, 100.168634161033, None, None, None, None, None, None, 94.4532821890164, None, None, 105.95614966801, None, 113.404053989039, 110.16234249502, 113.021273499007, 105.63110000601]"
CC(=O)c1nc(C)[nH]c1C,"[87.7420734339818, None, 106.787599092908, None, None, None, None, None, 114.220443197975, None, 94.6628701950223, None, None, 89.6848412979992, None, None, 92.3586571470257, 86.6909958589959, None, None]"
CC(=O)COCC(C)C,"[84.838589291, None, 79.4231866210468, 78.5779319980407, 86.2404443970277, 85.0557074050226, 89.3397113479788, None, 94.1978860260548, None, None, 81.9426352559993, None, 94.6452999430666, None, 96.2642731630455, None, None, None, None, None, None]"
COC(C)(C)CCO,"[84.0385153159869, 85.2163497090094, 84.5311098810273, None, 85.1598738990093, 87.4590668750186, 95.7352830759543, 96.3182389370519, None, None, None, None, None, None, None, None, 98.9926822950412, None, 90.7346638550238, None, 107.051152873027]"
C=C(OC(C)C)C(C)C,"[None, 100.753472548983, None, 86.9740024179948, None, 96.9746133509998, 78.1907589449837, None, 115.011732047011, None, 94.452654680018, None, None, None, None, None, None, 86.6953884220205, None, None, None, None, None, None]"
C=C(OCC)C(C)C,"[None, 100.766650237985, None, 89.4545454949742, 98.7755641810186, 78.2296645029925, None, 111.116156175001, None, 95.3248921900273, None, 101.453145084, None, None, 86.6062821439958, None, None, None, None, None, None]"
C[C@]1(O)CC[C@@H](C(N)=O)C1,"[None, None, None, None, None, None, 102.433941651021, None, None, None, 100.714566991046, None, None, 104.497191242983, 98.1681354690184, None, 96.0226821980134, None, None, 113.11226230392, None, 97.264522509017, None]"
O=C1C=CC(=O)C(=O)C=C1,"[None, None, None, None, None, None, None, None, None, None, 108.997685790999, 107.904565113013, None, None]"
NNC(=O)Cn1ccnc1,"[84.4219233150176, 85.4786484710249, None, 83.8910507010025, None, None, None, None, None, None, 87.6686548810244, None, 82.6065397780353, None, None, 119.347819237014, 115.721444726038, 115.791725734039]"
NNC(=O)Cn1cncn1,"[84.1382892470203, 86.2410719060261, None, 84.3955679370128, None, None, None, None, None, None, 84.3221493840198, None, 82.5161784820137, 89.3560265820089, None, 117.314062568012, 116.785072481028]"
C/N=C(\C)NC#N,"[81.0948705969995, None, None, 86.9432544770011, None, None, 86.3565335619843, None, None, 93.788750157982, None, None, 95.403958324006]"
C/C(N)=N\C#N,"[102.288987071994, 113.33063543601, None, None, None, None, None, None, 105.085794684996, None]"
C/C(=N\CCC#N)NC#N,"[None, None, 82.5293561710161, 70.3161485039615, None, None, 87.4289464429876, None, None, 94.2091811879906, None, None, 85.5106514300154, None, 92.951653151991, None, 96.4908039120086]"
C[C@@H]1/C=C\CC/C=C\C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 102.413861363, 102.401311182996, 83.6080441420036, None, 84.8417268359921, None, 102.124579714017, 103.816971487024, 85.1328910120061, None]"
Cc1nc(C)c(N)cc1N,"[99.8467220439894, None, None, None, None, None, None, None, None, None, 88.7931510090033, None, None, None, None, None, 90.353138383024, None, 111.953253181028, None, None]"
CN(C)[C@@H]1OOC1(C)C,"[79.8812681909603, None, None, None, None, None, 89.1420460129785, None, None, 92.4716087669902, None, None, None, None, None, None, None, None, None, None, None, None]"
C1CNCCNCCNC1,"[None, None, None, None, None, None, None, None, None, None, 98.955659263992, None, 92.7527327989938, None, 90.9028362669916, 92.6190733820102, None, 90.180573407996, None, 91.942618680006, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1CC1=O,"[None, 111.17702454799, None, None, None, None, None, 115.525034409035, None, None, None]"
COC1(OC)C[C@@H]1C#N,"[None, 96.4468782820125, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.562443891, None, None]"
C1=CCc2cocc2C1,"[None, None, None, None, None, None, None, None, None, None, 108.574117216034, None, 77.1522315500376, None, 117.574478803032, None, None, None]"
C=CC(C)(C)OCCCC,"[None, 94.2160837870089, 72.173575144016, None, 72.0292480740237, 85.8545263620033, 84.5712704569972, 88.2710635210016, 88.7046722400126, 108.52328898702, None, 106.802031800014, None, None, None, None, None, None, 92.4992191630275, None, 97.9736076790459, None, 96.6445436170128, None, 99.483394333015, None, None]"
C=C(C)[C@H](C)OCCCC,"[None, 100.451640720032, None, None, None, 87.2626565580151, 85.3393414730199, 88.2145877110015, 88.8803747599971, 110.287216786025, None, 88.2070576030206, None, None, None, 100.775435364035, None, None, 92.9196501930361, None, 98.1028745330405, None, 96.7574952370486, None, 99.4300560680427, None, None]"
C=CC(C)(C)/C=C/C=O,"[None, 77.7314223569664, 61.4431712439987, None, 84.3397196359755, None, 97.3975544170378, None, 109.107499866008, None, 106.282454348006, None, None, None, None, None, None, 107.249445717026, 110.634229263005, 89.5248265030108]"
O=C1NC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 108.769900024004, None, None, None, 95.0456506850189, None, 95.7340280579931, None, 96.1757943940192, None, None]"
CC1=CCCC[C@@H]1OO,"[100.670013852051, None, None, None, None, None, None, 42.7471680980105, None, 87.553820734029, None, None, 108.03885203903, 83.0213232270225, None, 96.7851056330503, None, 97.3115856840408, None, None, None]"
C#CC(C#C)OC(C)=O,"[None, 104.947115195989, None, None, 67.8876886739933, 102.075006503035, 95.6480593249961, None, None, 78.9964805010183, None, 97.406967052014, None, None]"
Cc1nnnn1N,"[116.932537096012, None, None, None, None, 81.5617372930336, None, 93.2823503950121, None, None, 88.1047736360291, None]"
O=C/C=C/c1ccncn1,"[None, 95.4183910309696, None, 110.832522107004, None, None, None, None, None, None, None, 107.254465789013, 111.379709955014, 113.798129641007, 105.875201007, 107.082528323019]"
NC(=O)c1ncc(N)cn1,"[None, None, 97.6912286289741, None, None, None, 109.514753207014, None, None, None, 115.54511469702, None, 105.590939430004, 94.4438695540045, None, None]"
Nc1cnc(C(=O)O)nc1,"[110.49115721101, None, None, None, 102.46657211901, None, None, None, None, None, 95.6781797569914, None, 106.549773182009, 112.78784015099, None]"
O=CNc1cncnc1,"[None, 88.5967406919998, None, None, None, None, None, None, None, 93.6124201289992, 100.494938841029, 104.377337024001, 108.249067553999, None]"
CN(C)c1ncc(N)cn1,"[79.8203998179713, None, 101.442477431027, None, None, None, 105.702636032008, None, None, None, 89.9728679289854, None, None, None, None, None, 104.08303530303, 85.7252595080443, None, None]"
COc1ncc(N)cn1,"[71.6050519899533, 106.316339833992, None, None, None, 106.764381260002, None, None, None, 97.2488347839852, None, None, 105.393274095004, 89.6409156679674, None, None]"
O=CNCc1ccccn1,"[None, 102.778444092043, None, 93.8853865440234, None, None, None, None, None, None, 95.5219300160292, 110.302904511021, 78.7479869370393, None, 112.447730273028, 110.791106513037, 112.957895090024, 106.787599093015]"
C=CCCOC=O,"[None, 100.002971784987, 75.0136808779794, 95.6298615639707, 100.955530447008, None, 109.576249089001, None, 106.408583657009, 85.1862292770141, None, 96.6596038330104, None, 98.0463987230048]"
O=CNCc1cccnc1,"[None, 100.760375147966, None, 96.2128174249614, None, None, None, None, None, None, 94.3597833480028, 109.237394229001, 82.9083716069866, None, 111.194594800017, 112.127073174017, 106.220330956985, 105.42715958099]"
C=CCCNC=O,"[None, 100.943607775967, 69.7833933630225, None, 100.634873347997, None, 109.945851890031, None, 105.769151986018, 85.7572624669992, None, 92.6661365570341, None, 109.526675878019, 93.7354118930097]"
CC(C)=C/C=N/C(C)(C)C,"[97.7784523800035, None, None, 100.500586422015, None, 72.7841414010083, 65.9173104139742, None, None, 83.1493350630203, None, None, None, None, None, None, 91.5899586220046, 99.5662255210199, None, None, None, None, None, None, None, None]"
C=C(C)C[C@H](C)C(=O)O,"[None, 98.5521709770119, 97.5318413430198, None, None, None, None, 111.164474367986, 110.470449414026, None, 88.2754560840262, None, None, 87.2325361260198, None, None, 100.878974349023, None, None, 112.160958660003]"
CC/C=C/O,"[74.8574311370172, 100.26338801999, None, 110.336789997007, 100.247700295011, None, None, 83.528978008007, None, None, 107.620931044998, 80.9957241750002]"
CC[C@H](CN)COC,"[88.9173977910463, None, None, 86.8146151320405, None, None, 83.7862566980174, 99.1746599050097, None, None, 96.77506548904, None, None, 91.4600642590115, None, 99.3422048080148, None, 93.2936455570193, None, 95.0374930680395, None, None]"
CC[C@@H](CO)COC,"[89.2844905559755, None, None, 96.9375903199863, None, 86.1776934970078, 85.1968969300228, 99.1903476300415, None, None, 96.3125913560305, None, None, 91.8560224380106, None, 105.592821957, 93.9198995390076, None, 95.1768000660445, None, None]"
C=Cc1cn(C)cn1,"[None, None, None, None, 77.2570255530227, None, None, None, None, None, None, None, 93.6870936999533, None, None, 115.538839607035]"
C#CC(C)(C)C(=O)O,"[None, 108.879086590014, 70.4228250340132, None, 76.6646570570201, None, 109.364151047002, 131.716021627034, None, None, None, None, None, None, 110.43279887405]"
OC[C@@H]1CCCCOC1,"[94.7751943059884, None, None, None, None, None, None, None, None, 103.449251213025, 93.6839561549969, None, None, 95.936085956018, None, 95.208175516001, None, 95.1887227370144, None, 90.7246237110135, None, None, None]"
COC(=O)C1=CO[C@@H]2C[C@H]12,"[92.497964144995, 99.1257142030263, None, 114.419991060007, None, None, None, None, None, None, None, 97.7502144750392, None, None, 116.367151487013, None, 108.333781269035, None, None]"
O=C1/C=C\CC2=C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 102.190468158993, 104.930172452996, 77.3749972450102, None, 107.880719771002, None, 93.5910848230174, None, 89.4300726440003, None]"
C[C@@H]1C(=O)N(C)N(C)[C@@H]1C,"[None, None, None, None, 65.474916569021, None, 61.9250981559947, None, None, None, 99.9508885380118, None, None, None, 91.6545920489841, None, None, 93.8929166520044, None, None, None, 101.182688705005, None, None]"
O=C1[C@@H]2C=C[C@@H]2[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.998811992048, 110.161714986021, None, None, 106.269904168038, None, None]"
CO[C@H](CC(C)C)C(C)=O,"[83.5998865249885, None, None, 86.4010867010145, 87.7144630380158, None, None, 84.6333938480187, None, 94.7664091800106, None, None, None, 97.2896228690249, None, 94.4225342480227, None, None, None, None, None, None, 93.9148794670203, None, None]"
CN1CO[C@H](O)C(C)(C)C1,"[82.7427092310482, None, None, None, None, None, 89.2619002319969, None, None, None, 91.8579049650415, None, None, 91.428061300021, None, None, 103.544005072036, None, None, None, None, None, None, 92.3661872550423, None]"
CCC/C=C/N(CC)CC,"[89.3836369780106, 70.8081155599322, 98.8232548650052, None, 94.0391262490276, 67.7151236990009, 79.2644268440196, None, None, 99.4363311580268, None, None, 97.0881924800341, None, 81.9721281790319, None, 106.352735356007, 103.668879363006, 88.7498528880056, None, 100.095215608004, None, None, None, None, None, None, None]"
CC1=CC=C1,"[94.5436434850201, None, None, None, None, 55.2810328640046, None, None, 99.265648709994, 99.3020442320092, 99.2675312370071]"
CCO[C@H](CC)C(=O)O,"[88.6858469700245, 87.274579228985, None, None, 91.2052956050127, None, None, 109.982874921009, 101.747446805042, None, None, 94.579411498019, None, None, 97.8286531000195, None, 100.792378107027, None, None, None]"
COC(=O)N[C@H](O)C(=O)O,"[96.4889213850133, 105.085794684996, None, 105.952384614019, None, None, None, None, 116.844058326986, 99.0566882130222, None, None, 111.443715872995, None, 111.870421992987, None]"
CCCO[C@H](C)C(=O)O,"[90.5890817670347, 86.7393140519809, 87.0141629940004, None, None, None, None, 108.816335690029, 99.9596736640253, None, None, 98.1373875280247, None, 94.5241907060157, None, None, 101.246067114023, None, None, None]"
CCCc1cnccc1C,"[88.8370766389994, 76.7073276689837, 102.395036092976, None, None, None, None, None, 102.482259844006, None, 100.171771705989, None, None, 96.3935400170045, None, 87.834944765997, None, 105.543248746018, 106.148167422024, 111.797630948993, 90.6311248699999, None, None]"
CNN1C(=O)CC1(C)C,"[65.5753180089816, 77.84751152203, None, None, None, None, 88.887277359051, None, None, 95.2401784750272, None, None, 78.5578517100557, 100.387007293052, None, None, None, None, None, None, None]"
CN1NC(C)(C)CC1=O,"[68.0012678029918, None, None, 84.9164004070176, None, None, None, None, None, 91.7713087230105, None, None, 75.415914147034, None, None, None, None, None, None, 96.1519490520437, None]"
C[C@H](C=O)CC1OCCO1,"[None, None, None, None, 87.2457138150222, None, None, None, None, None, 100.455405774022, None, None, None, 88.3601697990264, 100.128473585027, None, 92.9635758229965, None, None, None, None]"
COC(CCC=O)OC,"[None, 89.1822065890198, 87.4678520009964, 82.8142452569389, 84.0736558200051, None, None, None, None, None, None, 93.4379726270116, 99.911982980003, None, 89.0792951130299, None, 88.2923988270191, None, None, None]"
O=Cc1cc(=O)cco1,"[None, 95.5363627229928, None, None, None, None, None, None, None, 91.742443309012, 116.734871761012, 115.588412818017, 111.794493404037]"
C[C@H](CO)N(C)[C@H](C)CO,"[None, None, 95.8043090660297, None, None, None, None, None, None, 99.4143683430466, None, None, None, 91.902458104036, None, 99.6910998120256, 85.411505008016, None, None, None, None, None, None, None, None, None]"
CCCC#C[C@H](C)O,"[91.4920672179664, None, 124.706118588004, None, None, None, None, 100.556434723017, None, None, 98.5189130000245, None, 88.1593669189983, None, None, None, None, None, 105.255222115031]"
C=C/C=C/CCCCC,"[None, 115.130331247997, None, None, 68.9331186679934, 88.2421981070032, 87.224378508969, 89.2719403760072, 110.251448773009, None, 107.039230202022, 108.112898101022, 106.791364147005, 78.479413085004, None, 97.5418814870301, None, 97.231892041028, None, 97.1270980380072, None, 100.176164269014, None, None]"
O=C1CNCC(NO)=N1,"[None, None, None, None, None, 89.6296205059959, 73.5534674349921, None, None, 81.2002921090187, None, 93.5841822239991, 77.1610166760154, None, 82.2074440540085, 75.1711856370098]"
NNC(=O)C1=CCCCC1,"[78.5892271600121, None, None, 100.722724607989, None, None, None, None, None, None, 86.8020649520008, None, 79.2863896589998, 105.818097688001, 81.0892230160138, None, 97.4201447410164, None, 97.2425596940011, None, 84.3805077210152, None]"
CC(=O)N1NC(=O)C[C@@H]1C,"[89.5166688860314, None, 70.6763386700152, None, None, None, None, None, None, None, 97.01916649003, None, None, 76.8962078780419, 94.2625194530343, None, None, 101.257989785029, None, None]"
CC(CCC#N)CCC#N,"[88.2905162999882, 87.0995042179989, None, None, None, None, None, None, None, 98.8947908910386, None, None, 96.0710003910341, None, None, None, None, None, None, None, None]"
C#CCCOC(C)=O,"[None, 124.850445657997, 77.9736408309969, 94.6201995829873, 101.141900619965, 95.8363120250202, None, 131.688411230997, 89.4545454950099, None, 97.6291052380239, None, 97.3065656120178, None, None]"
Cc1cncc(C#N)c1C,"[105.080774613008, None, None, None, None, None, None, None, 106.341440194036, None, 90.5859442220426, None, None, 106.413603729032, 107.538099857046, 90.4748751290377, None, None]"
Cc1cc(C)c(N)nc1C,"[103.937453215041, None, None, 104.726859537046, None, 106.70100285102, None, None, 99.6038760609962, None, 88.4800240180448, None, None, 110.252076282043, 88.9945813980654, None, None, 93.5364915400482, None, 90.3016826450469, None, None]"
C=C1CC[C@H](C(=C)C)[C@@H]1C,"[None, None, None, None, None, None, 97.5456465409849, None, None, None, 109.676023019999, None, 83.6739325870156, None, 95.6819448110176, None, None, 110.087668923994, None, 89.0221917939957, None, None, None, 99.4953170040206, None, None]"
CC(=O)COCC(C)(C)C,"[84.8040762959802, None, None, 78.1010251579963, 86.7556292860467, 84.0322402260027, 87.9133833910486, None, None, 94.1671380850254, None, None, 81.8886694820286, None, 94.8153548820297, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](C)[C@H](C)CCCC,"[None, None, None, None, None, None, 86.7744545559992, 86.8453630729629, 88.532734773983, 108.958152724028, None, 104.571237305011, None, 99.7607533110281, None, None, None, 98.8427076440274, None, None, 96.3107088289996, None, 96.691606792001, None, 96.3540069499973, None, 100.028072145031, None, None]"
C=C[C@H](C)[C@H](C)C(C)C,"[None, None, None, None, None, None, 85.6160729419989, None, 109.40556664104, None, 105.774799567039, None, 99.9339457950189, None, None, None, 98.3676833310497, None, None, 93.3589064930328, None, None, None, None, None, None]"
C/C=C(/C)CC(=O)OC,"[100.749707495028, None, 99.8994328000347, 92.8066985730002, None, None, 100.371947077019, None, 85.1743066060085, None, None, 105.907831475025, 86.9702373640043, None, None, None, None, 98.2013934460058, None, None]"
Cn1ccn2nccc12,"[69.490974168976, None, None, None, None, None, None, None, None, None, 92.2287627839969, None, None, 119.893124557993, 121.800124408993, 114.788338843004, None]"
CNNc1cccc(C)c1,"[63.9343819740225, 55.9399173140175, 82.2450945939848, None, None, None, None, 102.290242089991, None, None, 92.3680697820019, None, None, 74.9264571269856, 73.3457619560171, 111.742410157025, 110.291609349014, 111.914975132018, 90.0092634510005, None, None, 111.508976809008]"
CC[C@H](CO)C(=O)OCO,"[87.7470935060404, None, None, 95.5194199800356, None, None, None, None, 97.1515708890525, 100.453523247063, None, None, 97.9554099181631, None, None, 94.1640005400334, None, 103.059568124046, 92.9773810211757, None, 101.918129253074]"
N#Cc1nc[nH]c1C(=O)O,"[None, None, None, None, None, None, 114.992279267989, None, None, None, 114.962158836029, 103.567222905013, 116.864138615007]"
C/C=C/C=C/COCC,"[102.423273998012, None, 115.921620096996, None, 96.8346788439965, 65.2803887789771, 85.601640234964, 87.429573951986, 81.5410294960145, None, None, 106.929416127014, 108.129213335016, 100.089568027018, 108.495051081984, 74.536146529008, None, 93.5785346430134, None, 101.277442564016, None, None]"
c1cncc(C2N=N2)c1,"[None, None, None, None, None, None, None, None, None, None, 112.32599352705, 106.717945594048, 105.838177976022, None, 111.503956737021]"
CC(C)/C=C1/CCCO1,"[72.3662204069933, None, 100.230757551983, None, None, None, None, None, None, None, None, None, 81.8849044280024, None, None, None, 110.227603430998, 85.7434572689983, None, None, None, 93.8326757880138, None]"
CC=C=C(C)C(=O)O,"[79.1175897379623, None, None, None, None, None, 110.683174964989, 89.3020608080025, None, None, None, None, None, None, None]"
CC(C)=CC(C)(C)O,"[None, None, None, 93.1775563919913, 70.6738286340215, None, 83.9883145960066, 88.035747646025, None, None, None, None, None, 106.532202930018, None, None, None, None, None, None, None]"
CC(C)OC(=O)CC(=O)O,"[89.551809389907, None, 96.7807130698474, None, None, 86.509645757883, 88.5013593239196, None, None, None, None, None, 97.1572184698955, None, None, None, 95.8350570068807, None, 112.992408084866]"
C/C=C/CC/C=C/C=O,"[101.751211858996, None, 100.570239921018, 58.3420217660167, 102.332285193028, None, 98.4756148789912, None, 86.8346954200255, None, None, 106.451254269044, 106.857252592017, 84.4005880090358, None, 80.8482595600515, None, 106.58365866803, 111.265503317052, 89.35163401902]"
CC(C)[C@@H]1C=CC(=O)O1,"[89.6497007940165, None, None, None, None, None, None, None, None, None, None, None, 95.9429885550362, None, None, None, None, 113.833897654024, 117.371793396009]"
CC(C)CN(C)C=O,"[88.4241757170074, None, 80.5106597179764, 97.300290521998, 94.0077507989641, 95.8676874749767, None, None, None, None, 94.7915095400185, None, None, None, 92.9334553910012, None, 92.1202037269857, None, None, 92.6291135260206]"
C1CC2=C(C1)[C@]1(CC2)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.4717292960133, None, 84.1338966840314, None, 85.591600091025, None, 95.1717799940215, None, 84.6271187580346, None, 102.04865112503, None]"
OC1C[C@H](O)[C@H](O)C1,"[None, None, None, None, None, None, None, None, 101.536603781003, None, 97.3442161519941, None, None, 103.673899434993, None, 103.628091278002, 97.3448436609925, None]"
C[C@@H]1NC(=O)N(O)C1=O,"[None, None, None, None, None, 79.5455508759875, None, None, None, 101.800785070014, None, None, None, 106.525300330999, 82.6310126290092]"
CCO[C@@H]1C(=O)C(C)=C1C,"[88.0740256950354, None, None, None, None, None, None, None, 109.423136892995, None, 101.407964436007, None, None, 94.0755217710071, None, None, 89.7438271440286, None, None, 86.4512874210304, None, None]"
Nn1c(=O)cc[nH]c1=O,"[97.1465508170295, None, None, None, None, None, None, None, None, 88.9475182229346, None, 117.867525505935, 112.237514758024, 102.386878476032]"
C=C(O[C@H](C)CC)C(C)C,"[None, 100.608517969992, None, None, None, 91.2580063610223, 97.1766712490247, 78.2604124440219, None, 115.616650723017, None, None, 101.637005221035, None, None, 98.4021963260339, None, 100.161731562015, None, None, 86.7982998980103, None, None, None, None, None, None]"
C=C(OCCOC)C(C)C,"[None, 100.000461748994, None, 84.4062355899859, 85.3995823370105, 84.3761151579906, 99.1376368740319, 78.1443232790296, None, 111.237892921015, None, 96.5849302620206, None, 94.7889995040249, None, None, None, None, 86.5008606320479, None, None, None, None, None, None]"
C#C[C@H](C)OCC,"[None, None, None, None, 88.2321579629928, 88.1141862709697, 131.264842656032, None, 102.763383876009, None, None, 94.1683931030223, None, 101.330153320025, None, None]"
CC(C)(C)[C@H](CO)CC=O,"[85.4020923730398, None, None, None, None, 96.0961007510064, None, 84.376742666989, None, 99.5932084080231, None, None, None, None, None, None, None, None, None, 92.1302438710317, None, 107.283331203047, 88.2842412100397, None, 90.5464111550354]"
C[C@H](CO)CC=O,"[None, None, 97.2689150720059, None, 85.3669518689858, None, 101.78446983602, None, None, None, 92.1773070460198, None, 106.476982138014, 88.9920713620361, None, 89.1075330180299]"
CC[C@H](C)[C@H](CO)CC=O,"[87.8976956660169, None, None, None, None, 96.6972543730224, None, 83.8703429040548, None, 99.4037006900379, None, None, 96.096100751042, None, None, 98.4354543030212, None, None, None, 91.4701044030219, None, 106.867292736028, 87.3498803090445, None, 89.0134066680179]"
CC[C@H](C)[C@@H]1C=COC1,"[88.4530411309702, None, None, None, None, None, None, None, None, 98.7717991269924, None, None, 96.2008947539915, None, None, 99.1018688610152, None, None, None, 115.743407541018, 113.813817366003, 91.5548181179863, None]"
C/C=C/[C@@H]1C=CC[C@H](C)C1,"[101.355253679962, None, None, None, None, None, None, None, None, None, 86.8848961400057, None, None, 106.983381900984, 107.301528964001, None, 108.498188627012, 107.493546718016, 83.7329184330094, None, None, 100.446620648009, None, None, 97.8650486219989, None]"
COC(OC)C(=O)C(C)C,"[None, 74.4890833540198, None, None, 77.7753479869981, None, 82.55382902199, 78.3206533079768, None, None, None, None, 78.8483883769999, None, None, None, 85.1730515880117, None, None, None, None, None, None]"
COCC(=O)C(C)(C)OC,"[85.9084921360454, 75.9003510950236, 77.8657092830197, None, 76.3446274670791, None, None, 73.3746273700513, 82.2940402960395, 95.9134956320394, None, None, 79.9822971400976, None, None, None, None, None, None, None, 96.0233097070831, None, None]"
COC(=O)CC(C)(C)OC,"[92.592090495007, 100.200637120023, None, 92.7094346779961, 79.2023034529981, 84.6390414290401, None, 83.0420310240059, 83.458697000024, 98.1612328700359, None, None, 92.6391536699239, None, None, None, None, None, None, None, 94.2618919440359, None, None]"
CC(C)(C)OC(=O)CON,"[88.1261089418682, None, None, 93.2999206468607, 99.4670790988422, None, None, 49.9735617418858, 56.1080897258783, 102.226863680937, None, None, None, None, None, None, None, None, 85.5470469518878, None, None, None]"
C#CC(=O)C(=O)O,"[None, None, None, None, None, None, 132.316547740016, 115.327369074034]"
C=CC(=O)C(=O)O,"[None, None, None, None, None, 106.510867624, 110.64238688002, None, None, None]"
CC1(C)Cc2ccccc21,"[81.6263707199774, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.094097694988, None, 110.97935921299, 110.612266447989, 110.595951213995, 110.845072287008]"
CC#CCCN(C)C,"[125.807396883042, None, 123.094675475971, 69.1646694890151, 80.781116097007, 78.4411350359937, None, None, None, None, 86.866698379016, None, 91.4970872900251, None, 91.7493459080303, None, None, None, None, None]"
OCC#C[C@@H]1CCCCO1,"[81.6376658820202, 119.992270980028, None, None, None, None, None, None, None, None, None, 81.9225549680144, None, None, 101.881106222025, None, 99.4683341170174, None, 98.9092235980022, None, 96.3740872380179, None]"
CC(=O)OCN(C)N=O,"[95.4748668410054, None, 97.191103956024, 83.7322909239753, 68.5936362990301, 71.1406953300199, 44.3561011740146, None, None, None, None, 91.7129503860508, None, 93.5126461980371, None, None]"
O=CCCc1ccoc1,"[None, 84.3987054820406, 72.0963915369969, 108.32938870601, None, None, None, None, None, None, 88.9795211820321, None, 88.4015853930288, None, 117.943454095028, 117.620286960024, 118.112881525028]"
OCCCc1ccoc1,"[96.1268486920001, 87.1195845060196, 79.4991152099978, 108.405944803995, None, None, None, None, None, None, 93.7818475590351, None, 98.4128639790069, None, 87.2783442830111, None, 117.93655149601, 117.443329422007, 118.048248098013]"
Cc1ncncc1N(C)C,"[95.8940428530171, None, None, None, None, None, None, 71.5040230409587, None, None, 90.9298191539948, None, None, 107.497939281005, 103.826384122001, 91.2831067209946, None, None, None, None, None]"
Cc1cncnc1N(C)C,"[99.3823653840204, None, None, None, None, None, 95.4535315350235, 76.2530111529893, None, None, 88.991443853002, None, None, 105.476732792007, 106.35148033801, 90.4359695709932, None, None, None, None, None]"
NCc1cc(O)ccc1O,"[81.7041818360306, 100.685074068013, None, None, 116.632587794021, None, None, None, 117.081884237992, None, None, None, 85.472373381005, None, 111.805788566008, 81.2235099420315, 111.579257817009, 113.106614723005, 85.3857771390096]"
CC(C)/C(N)=N/N,"[76.851654738976, None, 96.6564662879827, None, None, None, None, None, None, 84.8938100830033, None, None, None, 80.5144247720026, None, None, None]"
COC(=O)NCC(C)C,"[92.3009263189931, 100.844461354003, None, 103.904195238018, 98.892908363972, 81.6621387329941, 88.6187035070157, None, 97.939094684026, None, None, 107.406950476021, None, None, 95.7001425720073, None, None, None, None, None, None]"
O=C1CC/C=C\CC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 89.3597916359994, None, 83.3683357040024, None, 110.545122985016, 102.105754444029, 86.2304042530174, None, 95.6549619240144, None, None, 109.578759125031]"
O=C(O)[C@@H]1NCCC[C@@H]1O,"[None, 112.446475255031, None, None, None, None, None, None, None, None, None, None, 97.4301848849911, 95.8676874750123, None, 100.437835522031, None, 99.0868086450175, None, None, 117.211778600985]"
OC[C@@H]1OCCO[C@@H]1O,"[96.78071306999, None, None, None, None, None, None, None, None, 106.177032836023, 95.0149027440252, None, None, 96.0170346170276, None, 95.0280804330276, None, None, 103.893527585009]"
CC/C=C/CCCC(C)=O,"[75.5765564510207, 99.6691369970098, None, 100.780455436022, 75.3719885170378, 84.5216972460511, 84.4702415080383, 85.4993562680082, None, 100.110275824037, None, None, 83.5321155530526, None, 106.460666904056, 106.192093052056, 85.152343791064, None, 97.7715497810566, None, 90.6562252300435, None, 94.7808418870455, None, None]"
COC(C)(O)O,"[89.1094155449538, 93.3745942179932, 90.5482936819593, 104.601357737006, None, 96.4606834800133, None, None, None, None, None, None, None]"
OCC1=CCCCCCC1,"[81.666531295983, 95.6323716000001, None, None, None, None, None, None, None, None, 102.998072242023, 80.6336514820226, None, 106.905570785002, 89.2022868770047, None, 96.6401510540239, None, 94.0836793880221, None, 94.6045118580269, None, 96.2190925150169, None, 89.1847166250134, None]"
C=C1CCCCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 110.060686036991, None, 96.8980572530148, None, 96.1889720829859, None, 97.8305356270147, None, 95.2577487270185, None, 94.9396016640013, None, 95.4328237380045, None, None, 107.236895536986]"
CN1CCN[C@H](C(N)=O)C1,"[82.0386441330423, None, None, None, None, None, 104.181554216031, None, None, None, 92.2256252390405, None, None, 90.6141821270427, None, 97.1038802050302, None, 93.7071739880453, None, 114.681662313024, None, 91.542267938018, None]"
CN1CCN[C@H](CN)C1,"[81.8955720809755, None, None, None, None, None, 87.3787457230073, None, None, 91.7656611420247, None, None, 91.5686233160228, None, 91.7593860520406, None, 95.0763986260126, None, 90.0895846030117, None, 100.680053996026, None, 92.401327759025, None]"
c1cnc2c(c1)CC2,"[None, None, None, None, None, None, None, None, None, 111.88171715503, 106.778186458039, 109.916358967034, 92.8801171260289, None, 93.7190966590152, None]"
CN(O)C(=O)c1cnc[nH]1,"[66.4946186940504, None, 72.8820328050465, None, 108.165608857067, None, None, None, None, None, 89.3660667260193, None, None, None, 110.89527300706, 115.366274632007, None]"
NNC(=O)c1ccnnc1,"[None, None, None, 100.269035601029, None, None, None, None, None, None, 87.0838164930386, None, 77.6849866910479, 109.191586072045, 108.142391024019, 104.757607478039]"
CC(C)[C@@H]1CCOC(=O)C1,"[86.760021849, None, None, None, None, None, None, None, None, None, None, None, None, 94.6522025420135, None, None, None, None, 96.2266226229979, None, 94.2813447230224, None, 90.041266409991, None]"
C[C@@H]1NCCc2[nH]cnc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.036479108018, None, None, None, 95.1837026650271, 90.8463604570272, None, 86.1858511140228, None, 90.8149850070351, 115.065070312019]"
CC(C)CC#CCC(C)C,"[89.5838123489689, None, 76.6539894039757, 125.144747379003, None, None, None, None, None, None, None, None, 96.1732843580255, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C\C[C@@H]1CO1,"[74.8323307769736, 98.2861071609703, None, 96.3144738830257, None, None, None, None, 99.7256128070099, None, None, 82.7477293029998, None, 105.255222115031, 105.366291208001, 81.598132815013, None, None, 102.730125899022, None]"
CCC#CC[C@@H]1CO1,"[78.9268270019802, 123.980090674982, None, 121.56104347999, None, None, None, None, None, None, None, 87.4082386460042, None, 86.0584667870234, None, None, 103.564085360021, None]"
CN(C)CC(=O)C(C)(C)C,"[79.1295124090035, None, 71.48143271698, 71.4563323570434, None, 75.5094129880119, 74.1897615609908, None, None, 91.4619467860425, None, None, None, None, None, 84.340974654008, None, 99.8655473140489, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(=O)CN(C)C,"[None, None, None, None, None, 74.5292439300254, 73.6708116180169, 79.9672369239573, None, 99.9640662270142, None, None, 96.328906590025, None, None, 99.6747845779955, None, None, 81.9489103460191, None, 92.4082303580075, None, None, None, None, None]"
CC(=O)C(C)(C)N(C)C,"[83.3764933209818, None, 76.6370466609471, 69.5750603750134, None, 66.0748151730046, 78.8490158859983, None, 93.9349597550052, None, None, None, None, None, None, None, None, 90.9674696940068, None, None, None, None, None]"
O[C@@H]1C=CCCO1,"[None, None, None, None, None, None, None, 103.44925121299, None, 113.398406408018, 108.063952399003, 86.8102225690159, None, 96.5479072310071, None]"
CCC[C@](C)(C=O)CC,"[88.3758575239867, 87.1779428429792, None, None, None, None, None, 88.8835123049892, 100.230757552019, None, None, 96.1080234220119, None, 97.125215511012, None, 99.376717802999, None, None, 88.035747646025, 96.9043323429989, None, None, None, None]"
C#CCN1CCN(N)CC1,"[None, 112.031691806008, 67.3800338930265, None, None, None, 64.9904796210314, None, None, None, None, 78.8082278010299, None, 92.6353886160404, None, 89.4476428960273, None, 80.0619907830391, None, None, None, None, None]"
C/C(C#N)=C\C=C(/C)C#N,"[None, None, None, None, 117.743278724034, None, None, None, None, 83.144314991033, None, None, None, None, None, None, None]"
CNC[C@H](C)C(=O)O,"[82.3423584890245, 83.5521958410376, None, None, None, None, 111.052150256985, 91.8233919700216, None, None, 92.0310974490323, 90.8570281100003, None, None, 100.616675587007, None, None, 111.428028148034]"
CC[C@H](CO)C(=O)OC,"[91.8497473480264, None, None, 97.2105567350105, None, None, 103.061450651006, None, 99.5994834980429, None, None, 99.5216723820254, None, None, 95.8695700020432, None, 104.831653540031, 98.5113828920436, None, None]"
C=C(C)CN(C)CC,"[None, 100.654326127019, 89.8222657690446, 67.4283520860115, 79.4100089320087, 79.4539345620048, 81.3734845929738, 110.514375044023, None, 88.8364491300366, None, None, 82.6975285830196, None, 91.6100389100253, None, None, 90.7503515800199, None, 99.43507614003, None, None]"
C=NCCc1ccccc1,"[None, 74.6070550460073, 66.0716776280125, 102.013510621012, None, None, None, None, None, None, None, None, 83.8584202330492, None, None, None, 110.023663006049, 110.927275966014, 111.316959055029, None, None]"
CC[C@@](C)(O)CCC=O,"[89.1025129460069, None, None, None, None, 83.6513422630013, 84.7689357920332, None, 98.884750747064, None, None, 96.7618878000376, None, 99.6371340380192, None, None, 107.529314731033, 96.3151013920241, None, 87.9522889490217, None, 90.3286655320145]"
O=c1[nH]ncc2ccnn12,"[None, None, None, None, None, None, None, None, None, None, None, 105.634865060036, 110.717687960009, 119.815940951009, 115.836278873034]"
CC1=CCC[C@H](C=O)C1,"[101.031459035995, None, None, None, None, None, None, None, None, 88.1662695180165, None, None, 108.157451240016, 82.7332965960006, None, 97.9271720130204, None, None, 88.5101444500044, 86.3678287239914, None]"
CCCc1cccnc1C,"[88.9945813979941, 76.7707060780021, None, None, None, None, None, None, 98.664495087978, None, 100.19812708403, None, None, 96.5598299020127, None, 87.49295236104, None, 110.100846613032, 112.192334110031, 105.869553426014, 90.8758533800241, None, None]"
CCc1ncccc1C,"[79.4031063329905, 97.0185389809603, None, None, None, None, None, 103.156832019015, None, 99.6810596680153, None, None, 86.5297260460107, None, 105.952384614019, 112.233749703998, 110.162970004018, 90.0111459779957, None, None]"
OCCOCC1CC1,"[97.8499884060013, 85.4384878949836, 88.002489669002, None, 94.9063436869783, None, None, None, 104.701759177002, 94.067364153992, None, 95.5256950700197, None, 94.280717214024, None, 105.914734074007, None, None, None, None]"
C1=C\NCC[C@@H]2C/C2=C/1,"[None, None, None, None, None, None, None, None, None, None, 108.988273156023, 102.381230895011, 81.4694934700168, 92.1346364340206, None, 96.0176621260261, None, None, 87.7427009430158, None, 102.122697187022]"
On1nc2c(n1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 75.596009230043, 88.6996521680253, None, 97.6567156340255, None, None, None, None, None]"
CN1C=CCCC1,"[70.9041244370108, None, None, None, None, None, None, 89.6214628889452, None, None, 109.514753206942, 110.956141380013, 80.3468798689975, None, 98.2057860089947, None, 88.8960624850288, None]"
CCCCO[C@H](C)OCC,"[88.9293204620162, 88.4423734779615, 85.0607274769743, 83.6318894839791, None, None, None, 83.7605288289753, 86.8648158520208, 100.245817768016, None, None, 96.7926357409956, None, 98.3701933670077, None, 92.4157604659885, None, None, 102.231883752996, None, None, 93.2522299630168, None, 101.357136206993, None, None]"
CC(=O)[C@H](O)CO,"[91.3897832510106, None, None, None, None, 98.5647211569802, 96.6125406580223, None, None, None, 106.871685299017, 94.6835779920057, None, 107.682426927003]"
O=CCC(=O)CC=O,"[None, 77.5488172381064, None, None, None, None, None, 88.7511079061094, 90.9825299101114, None, None, None, None]"
CCN1C(=O)NC(=O)C1=O,"[86.6734256070403, None, None, None, None, None, None, None, None, None, 102.078144048027, None, None, 94.8479853500186, None, 120.452862586006]"
Cc1cc(CO)n(C)n1,"[108.576627251957, None, None, None, None, None, None, None, None, 91.4362189170004, None, None, 118.635596521993, None, None, 104.576257376998, 92.7709305600192, None, None]"
C=CCN1CCN(N)CC1,"[None, 88.9142602459829, 65.8796598739979, None, None, None, 64.6811176840277, None, None, None, 109.664100349029, None, 107.480996538012, 77.9610906510286, None, 92.0053695800259, None, 89.6547208660039, None, 79.6032817040201, None, None, None, None, None]"
C#C[C@@H]1C=CC=CC1,"[None, None, None, None, None, None, None, None, 131.09604273503, None, None, 108.887244207029, 110.274039097023, 109.406194150003, 76.3170170710061, None]"
CCCCC/C=N/C,"[89.1251032700212, 87.5092675949631, 88.2214903100198, 77.6084305929915, 89.3547715640121, None, 75.2427216629718, 99.8335443550227, None, None, 96.9921836029555, None, 97.2544823650067, None, 96.6200707660032, None, 86.5479238070004, None, 95.5407552860173, 87.6178266520814, None, None]"
CC(=O)[C@@H]1CC[C@H]1C(N)=O,"[86.6589929000054, None, None, None, None, None, None, 104.233637463007, None, None, 94.6440449250341, None, None, None, 99.5185348370333, None, 101.027066473006, None, None, 115.727092307024, None]"
COCC(C)(C)CO,"[85.1592463899752, 87.3743531600184, 86.3885365210105, 88.7774632839715, None, 86.5121557940194, 98.0269459439825, 96.0145245809983, None, None, 94.8297875890289, None, None, None, None, None, None, None, 92.7916383570026, None, None]"
COCCCCCCO,"[None, 85.4842960520106, 85.5884625459616, 88.717222419981, 86.1764384790109, 87.9535439669829, 85.5288491910051, 94.790254521986, None, None, None, 93.656345759031, None, 93.7536096540351, None, 92.2526081260437, None, 91.3910382690075, None, 94.1533328870603, None, 90.0958596930315, None, 102.340442810007]"
CC(C)(C)OC(=O)C#N,"[88.9155152640154, None, None, 99.5317125259644, None, None, None, None, 102.506732695015, None, None, None, None, None, None, None, None]"
CN(C)C(=O)N1CCC1,"[85.5200640651343, None, 89.4125023920804, None, 88.5917206200838, None, None, None, None, 91.4017059221232, None, None, None, None, None, 95.2194706781151, None, 100.135376184117, None, None, None]"
COC(=O)c1ncn(C)n1,"[93.7981627929583, None, None, 107.806046199976, None, None, None, 100.887131966038, None, None, None, None, None, 117.022898391998, 95.0908313330119, None, None]"
C/C=C/C=N/O,"[102.997444732989, None, 115.176766913986, None, 64.2763743790152, 81.5573447300447, None, None, 106.967694176024, None, 106.160717602028, 92.2739434320255]"
C[C@H](NN)c1ccncc1,"[None, None, 69.5079169120046, None, None, None, None, None, None, None, 101.903696546004, None, None, None, 79.2543867000092, 81.7669327360149, None, 112.039849422988, 105.985642591006, None, None]"
CN(C)C(=O)C1(O)CCC1,"[89.7777126300144, None, 92.0436476289293, None, 80.8482595600158, 93.2779578319875, None, None, None, None, 92.7138272410207, None, None, None, None, None, 101.331408338022, None, None, 99.4846493510475, None, None, None]"
CCONOCC,"[87.4866772709845, 55.5081911219661, 44.6064772649889, None, None, None, None, None, None, 94.234909056997, None, 73.3507820280045, None, None, None, None, None]"
CCCNc1nc(C)co1,"[None, None, 72.3411200469854, 113.468687416019, None, None, 110.548260529973, None, None, None, 99.1414019280224, None, None, 97.5274487800309, None, 91.5654857709951, None, None, 89.6685260640047, None, None, 118.825731749012]"
Cc1coc(NC(C)C)n1,"[None, None, None, None, 113.865273104052, 72.2990769440202, None, None, None, None, 89.6026376190284, None, None, 120.042471700043, 87.2005331670292, None, None, None, None, None, None, None]"
C=CCNc1nc(C)co1,"[None, None, 58.4248529539859, 113.976342197021, None, None, 110.663722186002, None, None, None, 109.851725540019, None, 107.531197258028, 77.7558952080116, None, 87.3141122960278, 89.7180992750222, None, None, 120.058786934002]"
C/C(=C/CC(=O)O)C(=O)O,"[None, None, 95.6254690010532, 77.7395799740528, None, 111.237265412017, 102.548775798052, None, None, 88.6055258180133, None, None, 108.108505537997, 79.3685933380063, None, None, 113.564068784063]"
NNC1=NCCCCN1,"[63.0169638160203, 78.4361149640063, None, None, None, None, None, None, None, 76.3082319450283, None, 73.5183269310452, 84.5355024440162, None, 95.2690438890256, None, 96.0377424140467, None, 89.1401634860189, None, 95.0381205770379]"
C=C(C)CCC(N)=O,"[None, 98.1706455049764, 96.5648499739643, None, 86.5956144910227, 101.847220736004, None, 110.573360890016, None, 88.0382576820187, None, None, 86.1249827409982, None, 91.7738187590041, None, 112.106992885997, None]"
ON/C=C1/C=NC=N1,"[51.5655520750041, 96.9388453380188, None, None, None, None, None, None, 71.4362520690228, 72.9836892630039, 108.129213335016, 111.663344023011, 112.843060943029]"
CNC1=C(C#N)CCCC1,"[75.1046696829994, 104.782707837976, None, None, None, None, None, None, None, None, 89.1464385760387, None, None, 91.8378246770209, 84.3397196360468, None, 97.7853549790574, None, 97.632242783016, None, 84.7005373110276, None]"
N#Cc1cnc[nH]1,"[None, None, None, None, None, None, None, 116.68153349604, 116.227844489044, 99.5580679039691]"
CC1=C/C(=C/N=O)NC=C1,"[None, None, None, None, 72.0286205649896, None, None, None, None, None, 88.2478456880246, None, None, 113.993912449048, None, None, 112.78219257004, 115.250185467051]"
CC[C@@H]1C[C@](C)(O)CCO1,"[90.7829820480089, None, None, None, None, None, None, None, None, None, 100.210049755035, None, None, 98.5308356710301, None, None, 99.0196651820444, None, 101.121820332016, None, None, 104.355374209021, 98.9224012870403, None, 93.9958281280299, None]"
C[C@@H]1C[C@](C)(O)CCO1,"[None, None, None, None, None, None, None, None, None, 101.551663997037, None, None, None, 99.0811610640318, None, 101.128722931034, None, None, 104.391142222037, 98.9129886520283, None, 93.9054668320084, None]"
COC(CC(C)C)OC,"[None, 88.2384330529413, 87.3348200929755, 86.6991534759396, 87.3843933039931, None, None, None, None, None, None, 94.0579515190157, 97.655460615993, None, 94.6001192950024, None, None, None, None, None, None, None, None, None]"
Cc1ccc(C#N)n1O,"[114.06544847501, None, None, None, None, None, None, None, None, 87.8537700360208, None, None, 118.24716845101, 118.496917033022, 77.7182446680353]"
Cc1cc(C#N)n(O)c1,"[109.609507065989, None, None, None, None, None, 55.1649436990123, None, None, 90.9511544600123, None, None, 118.491269452001, 77.3254240340283, 119.980348309022]"
CC[C@]1(CO)COC=N1,"[90.5941018389864, None, None, 98.4197665779895, None, None, None, None, None, 99.1112814960271, None, None, 97.5174086360205, None, 93.8678162920321, None, 104.00647920501, 94.4357119370251, None, 111.350844541015]"
C=C1Nc2ccccc2N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 71.9765373180141, 112.770897408033, 111.78696329602, None, None, None]"
CCc1ncc(CCN)[nH]1,"[77.6554937679797, 106.739908408886, None, None, None, 113.731613686997, 71.9897150070165, 90.2194789660048, None, None, 99.74192804104, None, None, 85.477393453028, None, None, 85.580932438052, None, 92.3517545480074, None, 98.8809856930021, None, 92.8920397970345]"
C#Cc1ncc[nH]1,"[None, 142.10317810399, None, None, None, None, None, 125.339275169011, 115.804275914007, 119.207257221012, 94.729386148997]"
C#Cc1cn[nH]c1,"[None, 146.926839787011, None, None, None, None, None, 126.651396488015, 116.561051768023, 111.914975132018, 119.357859381024]"
C#Cc1cnc[nH]1,"[None, 147.308365259011, None, None, None, None, None, 122.420103300997, 116.251062322021, 115.50244408502, 95.5395002680205]"
CNC(=O)C=O,"[105.350603483005, None, None, 80.0494406030351, None, 90.981902401006, None, None, 113.967557071008, None]"
Cc1[nH]cnc1CC(=O)O,"[113.388366263972, None, None, None, None, 105.344328392985, None, None, 113.311810165987, None, 88.4888091440226, None, None, 92.8456041310447, 116.422372279016, None, None, None]"
C=C(C)C[C@@H]1CCCC1=O,"[None, 98.6789277949772, 97.4734830060244, None, None, None, None, None, None, None, 110.506844936042, None, 88.3827601230407, None, None, 87.4051011010121, None, None, 97.6636182330081, None, 96.9614356620331, None, 89.9032144300185, None]"
CO[C@H](C)CCC(C)=O,"[83.8050819680412, None, None, None, 84.3874103199977, 84.7783484270095, 85.3293013290452, None, 94.3528807490202, None, None, None, 100.258995457019, None, None, 98.0351035610333, None, 90.4861702910448, None, 95.1109116210325, None, None]"
CCC(=O)C[C@H](C)OC,"[84.6685343520014, 84.3165018029627, None, 84.6559841719974, None, None, None, 86.4180294440074, 100.31107870403, None, None, 89.5129038320052, None, 91.76754366902, None, None, 100.149808891009, None, None, 95.134756963008, None, None]"
CCCCC(=O)COC,"[89.2449574889683, 87.5895887469744, 81.486436212974, 83.0414035150074, None, 79.2719569519649, 77.8889271159967, 83.4153988789906, 98.7743091630218, None, None, 97.0166564540007, None, 97.7583720920186, None, 88.4160180999924, None, 81.7801104250173, None, 95.2088030249994, None, None]"
OCCn1nncc1CO,"[97.8154754110171, 84.2355531419888, 98.3312878089989, None, None, None, None, 112.086285089013, 86.192126204007, None, 104.937702561013, 93.1166880190023, None, 96.344594315021, None, 117.511727903012, 87.1873554780268, None, 106.980871865026]"
O=C1CCC=CN1,"[None, None, None, None, None, None, None, 90.9561745319996, None, 80.1529795879877, None, 112.707518998943, 110.669369766988, 97.2751901620257]"
CN1C=CCCC1=O,"[83.1493350630203, None, None, None, None, None, None, None, 93.0771549520308, None, None, 110.252703791041, 112.409452224018, None, None, 90.9988451440346, None]"
C=C1CCC[C@@H]1OC,"[None, None, None, None, None, None, 85.5602246409616, None, 108.996430773003, None, 83.7423310680213, None, 96.2950211040035, None, 97.3642964400148, None, None, 96.2354077490113, None, None]"
CC(C)(O)C#CC[C@@H]1CO1,"[73.5842153759858, None, 83.8659503409945, 117.291472243998, None, 121.716038202991, None, None, None, None, None, None, None, None, None, None, None, 86.2304042530174, None, None, 103.312454251014, None]"
CC(C)(O)C#C/C=C/CO,"[69.0253624909745, None, 79.6158318839884, 113.365148430995, None, 137.297086672961, None, 99.1759149230066, 76.3258021969839, None, None, None, None, None, None, 105.376958861009, 99.0303328350174, 109.712418542014, 75.0990221020136, None, None]"
C[C@@H]1C(=O)CC(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.068232721001, None, None, None, 89.9433750059885, None, None, 104.430675289009]"
CC[C@@H]1CC(=O)CC1=O,"[89.1740489720047, None, None, None, None, None, None, None, None, 99.2888665430068, None, None, 96.5667325009952, None, None, 88.7435777980214, None, 88.8195063870081, None]"
CN(C)c1ncc[nH]1,"[None, None, 102.841822501025, None, None, None, None, None, None, None, None, None, None, None, 115.495541486002, 119.042222354001, 75.4912152270222]"
C1CCC2(C1)CCN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.9985792220341, None, 93.4448752260298, None, 92.8104636270264]"
Cc1ncc(N)cc1O,"[98.9493841739721, None, None, None, 106.082906486011, None, None, 112.629080373998, None, 88.705299749011, None, None, 106.331400050025, 90.7440764900001, None, 112.165978732026, 84.774583373019]"
Cc1ncc(CO)cc1N,"[99.7343979330233, None, None, None, 99.9345733040173, 84.3416021630064, None, None, 107.705644760016, None, 90.3757287070027, None, None, 107.107628683027, 82.7753396990015, None, 102.977991954002, 113.00182072002, 93.1894790630326, None]"
C=C(C)CN1CCNCC1,"[None, 100.913487344007, 90.5319784480005, 69.7658231109598, None, None, None, None, None, None, 110.515630062019, None, 88.8264089859906, None, None, 83.2616591739864, None, 92.2915136840168, None, 91.5654857709951, None, 95.768541053013, None, None, None, None]"
CC(C)(OO)C(=O)O,"[79.0793116889876, None, 60.2854171389968, 44.0712120879849, 88.5515600439712, None, 108.207024450998, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/[C@H](C)O,"[85.1379110839934, None, 95.6618645229613, None, None, None, None, 94.5122680350101, None, None, 107.765258115008, 110.250193755012, None, 101.089189863991, None, None, 104.832281048994]"
O=C1C=CCCCO1,"[None, None, None, None, None, None, None, None, 108.25283260799, 104.832908557992, 81.0233345710018, None, 97.2551098740051, None, 94.9465042629839, None]"
COC(=O)C#CC#N,"[96.8133435380503, None, None, None, None, None, None, None, None, None]"
C=C=CC(C)=C=C,"[None, None, None, None, None, None, 84.8065863320095, None, None, 91.4650843309989, None, None, None, None]"
C=C[C@H](C)C(=C)COC,"[None, None, None, None, None, 94.3466056589647, 72.8989755480037, 85.1724240790133, 109.782072041017, None, 106.439331598002, None, 100.751590022023, None, None, 109.628332336012, None, 81.4920837939954, None, 95.3004193390178, None, None]"
C=C/C=C/CC(=C)COC,"[None, 115.568960038959, None, None, 80.3625675939936, None, 94.7971571209686, 73.3099939430004, 85.3449890540056, 110.225720904002, None, 107.047387819001, 108.267892824023, 107.376830044025, 73.0640104150151, None, 110.530062769019, None, 81.8497639240198, None, 95.3474825140059, None, None]"
C=CC(C=C)C(=C)CO,"[None, 76.3044668910021, None, None, 74.0937526840191, None, 96.202149772024, 83.2823669710055, None, None, None, 75.5690263430041, None, None, None, 110.562065728009, None, 80.8262967449999, None, 102.784719182027]"
C=C(C/C=C/C)COC,"[None, 85.271570500977, 87.7922741539977, None, 101.754349403953, 95.0569458469547, 73.0834631940017, 84.9829163609923, 110.472331940986, None, 76.681599800013, None, 107.00157966201, 106.758733679016, 86.3985766649851, None, None, 81.8328211809912, None, 95.1937428090017, None, None]"
C=C/C=C/CC(=C)CO,"[None, 115.428398023029, None, None, 80.0419104949828, None, 95.1328744360127, 83.0426585330043, 110.195600472007, None, None, None, 107.883229807031, 72.5839660300143, None, 110.048135857023, None, 81.6182131030337, None, 103.651936620013]"
C=CC(C=C)C(=C)COC,"[None, 76.3352148319958, None, None, 73.930600344003, None, 95.3826230179886, 73.0658929420103, 83.9939621769923, None, None, None, 75.6148345000311, None, None, None, 110.03119311403, None, 81.6200956300289, None, 95.543265322011, None, None]"
C#C[C@]1(C)CC[C@]1(C)C#C,"[None, None, None, None, None, None, None, None, None, None, 131.337006191028, 99.8498595890172, None, None, 100.029954672026, None, 100.021797055011, None, 99.8850000930355, None, None, 131.375284240038]"
NC(=O)OOC(N)=O,"[None, None, None, 38.864142406005, None, None, None, 113.656312607009, None, None, None]"
C=CC#CCCCCC,"[None, 136.711620775977, None, 123.371406944985, 74.2606700779901, None, None, 89.2700578489763, None, None, None, 84.2939114790198, None, 98.6431597820319, None, None, None, None, None, 100.161731562015, None, None]"
C=C=C(C=C)CCCC,"[None, None, None, None, None, None, 87.1616276089848, 89.2386823990198, None, None, None, 109.031571277021, None, 89.8492486560121, None, 96.7292573320129, None, 97.0430118320412, None, 100.17992932304, None, None]"
COC(=O)C1=NCCC1,"[93.0551921369792, 100.903447199997, None, 98.8232548650052, None, None, None, None, None, 97.8907764909696, None, None, 79.9044860240087, None, 95.8268993900083, None, 86.6640129720284, None]"
CC(C)(C)CNCC(=O)O,"[87.4308289699828, None, None, 81.9545579270406, 85.4817860159813, 78.7963051300244, 87.639789467026, None, 113.072729236984, 101.461930210013, None, None, None, None, None, None, None, None, 93.1518285230206, None, 93.6111651110023, 76.8071016000172, None, None]"
CC(C)(C)C[C@H](N)C(=O)O,"[None, None, None, 83.8276722920198, None, None, None, None, 110.311689637035, 98.895418400037, None, None, None, None, None, None, None, None, 96.9206475770648, None, None, 99.9006878180672, None, None]"
Cc1ncc(=O)[nH]c1C,"[102.809192033036, None, None, None, None, None, None, 104.478993482029, None, None, None, None, 106.212800849039, 90.0362463380394, 84.4501612200176, None, None]"
C[C@](O)(NC=O)C(=O)O,"[None, None, None, 102.160347727034, None, None, None, 117.789714390024, 102.406958763982, None, None, None, 113.850212887983, 98.0043556200396, None]"
NC[C@H](O)C1CCCCC1,"[89.5022361790322, None, None, None, None, None, None, None, None, None, 98.9845246780261, None, 92.5061217620101, None, None, 105.196863778, 95.9122406140068, None, None, None, None, 97.5274487800309, None, None, None, None, None]"
NC[C@H](O)[C@@H]1CC=CCC1,"[89.7896353010199, None, None, None, None, None, None, None, None, None, 99.12822423902, None, 92.201152388031, None, None, 105.446612360012, None, 83.9726268710105, None, 107.789730966017, 107.88762237002, 83.598003998029, None, 97.583924590031, None]"
COCc1cccc(O)c1,"[84.2386906869452, 74.7871501290163, 98.514520437, None, None, None, None, 113.204506127008, None, None, None, None, None, 82.6385427370258, None, 112.403804643032, 110.924138421022, 112.41258976901, 88.9061026290035, 112.319090928032]"
O=C1C=C[C@H](O)[C@]1(O)CO,"[None, None, None, None, None, None, None, None, 97.3241358640448, None, 114.495292139995, 112.99178057601, None, 104.582532467053, 105.446612360012, 94.0566965010189, None, 106.290611965021]"
Cc1cc(CCCO)n[nH]1,"[111.272405915999, None, None, 107.844324249022, 81.5435395320082, 88.1612494460292, 97.3730815659926, None, None, None, 89.846111110913, None, None, 119.065440187049, 87.9347186970304, None, 96.896802235018, None, 90.8633031999131, None, None, 103.145536857007]"
Cc1cc(CCO)n[nH]1,"[111.266758335049, None, None, 110.188070364026, 80.1799624750266, 98.400941308037, None, None, None, 89.8912917590486, None, None, 119.095560619044, 90.4447546970424, None, 93.3231384800161, None, 105.172390927027, 103.410345655017]"
CC(=O)CC(=O)CCCO,"[86.6006345629744, None, 79.3416104510387, 79.841107614919, None, 87.1126819069657, 86.3985766650208, 88.9606959120083, 98.1631153969954, 95.0406306130316, None, None, 92.7000220430199, None, 89.9778880010084, None, 95.875217583029, None, 92.9604382780045, None, 105.796134873021]"
C/C=C(C)/C=C/CO,"[101.642652802128, None, 99.074885974119, 112.563191929093, None, 97.1421582541119, 77.1089334291112, 80.7403280121099, None, None, 106.506475061118, 90.5765315871021, None, None, 107.44209098011, 107.538727366116, 76.476404357103, None, 103.441093596117]"
O=C1CCCC[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 95.5696207000158, None, 96.384754890991, None, 97.4101045970061, None, 94.1746681930064, None, None, None]"
CCC1(CC)CCO[C@@H]1O,"[None, 84.9684836539574, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.1741612129954, None, 93.4637004960179, None, None, 104.602612755003]"
Cc1ccnc(C#N)c1C,"[104.051032344004, None, None, None, None, None, None, None, 106.713553030988, None, 91.2184732940151, None, None, 112.329131072006, 106.996559590022, 89.8668189080034, None, None]"
N[C@@H]1CC=CC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 112.098207759983, None, 101.321368194012, None, None, 85.2483526679999, None, 108.902304422991, 108.728484430001, 85.7352996519833, None, None, 111.153806715013]"
CNC(=O)COC,"[100.694486703025, 100.626088221984, None, 86.0929797820076, 83.3733557759898, 84.3635649779509, 92.3894050880194, None, None, 109.948989434988, 88.1524643200157, None, 96.1387713630056, None, None]"
C[C@H](O)CC(=O)N(C)C,"[None, None, None, 89.0002289790155, None, 96.1908546100168, 92.6924919350032, None, 101.454400102032, None, None, None, 109.014628534028, 98.0928343890659, None, 91.3728405080177, None, None, None, None, None]"
CCCCCCOC(=O)O,"[89.3447314200374, 87.8217670769946, 87.6994028220181, 88.9713635649814, 89.4382302610154, 93.6004974579936, 104.669128709013, None, 112.631590410028, None, None, None, 97.1321181100302, None, 97.4540302270379, None, 97.0204215080269, None, 98.1907257929971, None, 95.3066944290019, None, 110.835032143033]"
CC(C)COC(=O)O,"[88.9243003899932, None, 88.0288450470068, 94.1018771489762, 103.140516784984, None, 112.545621676995, None, None, None, 95.7672860350161, None, None, None, 95.8501172229853, None, 110.762868608002]"
O=CN[C@H](CO)C(=O)O,"[None, 100.907212254059, None, None, 95.8112116650122, None, None, 110.316709709058, 94.9408566819981, 110.584028543025, None, 91.7255005660548, None, 107.170379583012, 110.855112431054]"
N#CCN1CCCC1=O,"[None, None, 86.7688069749778, None, None, None, None, None, None, 81.9313400940278, None, 92.6931194440373, None, 96.7085495350295, None, 93.884759035025, None]"
CCc1cc(=O)cc(C)o1,"[79.3554156490039, 104.615162934971, None, None, None, None, None, 106.636369423969, None, None, 101.13437051202, None, None, None, None, 114.954628728012, 115.021144681987, 90.6612453020309, None, None]"
C[C@H]1C=CCC[C@H]1C#N,"[None, None, None, None, None, None, None, None, None, 101.211554119004, None, None, None, 108.677028692024, 108.290483148001, 83.9933346680296, None, 98.2823421070154, None, None]"
COC(=O)c1cocc1C,"[94.4664598779831, None, None, None, None, None, None, None, 112.19672667302, None, None, None, None, 118.213910473987, 118.659441864004, 91.2090606590032, None, None]"
C1CC2CCC1C[C@@]21CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.083791629049, None, None, None, None, 100.915369871038, 95.7189678420311, None, 102.379348368051, None]"
CNC(=O)C1=NCCCC1,"[100.770415292012, None, None, 93.3883994160297, None, None, None, None, None, None, 90.9310741720273, None, None, 115.007339484022, None, None, None, None, 97.0216765260237, None, 85.9492802210137, None]"
COC(=O)C(=N)C(C)C,"[None, None, None, 89.2600177050016, None, 88.8966899939915, 76.0001250259858, None, 98.2246112790185, None, None, 93.5352365220157, 85.1887393129721, None, None, None, None, None, None]"
C/N=C(\C)C(=O)NC,"[76.0421681289866, None, 94.1100347660269, 87.7941566810286, None, 104.800905599001, 105.855120718979, 83.8841481020199, None, None, 90.4880528180401, None, None, 115.321721493013, 90.9775098380171, None, None]"
C/N=C/C(=O)NC,"[78.1600110040257, None, 89.5248265030108, None, 104.307683524998, 104.111900716993, 85.616700451033, None, None, 100.447875666041, 113.491277740033, 91.1927454250444, None, None]"
Cc1ccc(C=O)cc1O,"[105.622942388995, None, None, None, 100.229502533915, None, None, None, 114.439443838993, None, 90.4943279079886, None, None, 111.442460854998, 112.580762181013, 90.4221643729924, 113.432919403002, 88.4762589639829]"
CC(C)CC(=N)N,"[86.9256842249741, None, 82.3028254219817, 95.2627687990058, None, 98.9136161609911, None, None, None, 94.8172374090249, None, None, None, 92.2613932520216, None, 95.7817187420154, 102.083164120014, None]"
CC(=O)OC1CCC1,"[94.6490649969858, None, 99.5674805389811, 97.1766712489891, None, None, None, None, 97.2199693700224, None, None, 97.7408018400272, None, None, 99.3183594660036, None, None, None]"
C[C@]12CCCC[C@]1(C)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.1597367940285, None, None, None, None, None, None, None, None, 91.4098635390313]"
CCC[C@H](C)N(C)C,"[89.1276133060149, 87.1660201719737, None, None, None, 77.73393239296, None, 99.9075904170141, None, None, 97.1666311050144, None, 97.2067916810201, None, None, 99.9063353990173, None, None, 89.7570048329953, None, None, None, None, None]"
CC1=NN(C(N)=O)C(=O)C1,"[106.399171022033, None, None, 89.214837056973, 103.067098231991, None, None, None, None, None, 86.9783949810194, None, None, None, None, 80.3537824680514, None]"
CC(=O)C1(C)OCCO1,"[83.0771715280242, None, 75.6719378190296, 73.5032667150118, None, None, None, None, None, 94.4081015410234, None, None, 101.891773874998, None, None, None, None, None, None]"
CCC(CN)CN,"[87.2783442830111, 85.9404950950002, 79.0504462750248, None, None, None, 98.535228234019, None, None, 95.1234618010365, None, 95.4158809950116, None, None, None, None, None, None, None, None]"
CC1(N)CCC(O)CC1,"[83.3156249480285, 87.0963666730069, None, None, None, 97.573884445985, None, None, None, 100.61542056901, None, None, 99.4419787390126, None, None, None, None, None, 93.2647801430208, 104.381102078027, None, None, None, None]"
C[C@@H]1OC(=O)COC1=O,"[None, None, None, None, None, None, None, None, None, 102.487279916029, None, None, None, 88.3382069840461, None]"
CC1(C)OC(=O)COC1=O,"[77.971758303966, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 87.4138862270256, None]"
C#CCOC(=O)/C=C/C=C,"[None, None, 80.5539578389741, None, None, None, None, 117.747043778025, None, 132.019735983016, 85.6744312790299, None, 112.383724355011, 109.794622221021, 108.147411096006, 110.526297715028, None]"
CO/N=C(/C#N)C(=O)O,"[59.93714964402, 56.0785968030241, None, None, None, 89.7137067120333, None, 108.32938870601, None, None, None, 110.954886362016]"
COC1=C[C@@H]2CCC(=O)[C@H]12,"[60.0821042229751, 105.053791726005, None, None, None, None, None, None, None, None, None, 96.834051334998, None, None, 113.474962506003, None, 96.8604067130028, None, 89.2211121469929, None, None]"
Cc1cc(C(=O)O)c(C)[nH]1,"[111.106743540025, None, None, 118.618026270037, None, 110.387618226022, None, 113.298004968057, None, None, 87.3417226920295, None, None, 118.573473131007, None, 86.1387879390346, None, None, None]"
C=C=CC(C)(C)C=C,"[None, None, None, 64.4665096059631, None, None, None, None, None, None, None, None, None, None, None, None, 105.927284254011, 108.680166237016, None]"
CCO[C@H](C)COC(C)=O,"[86.7292739080063, 86.4211669889638, None, None, None, 93.5565718279618, 99.4225259599903, 95.1956253359613, None, 101.25924480299, None, None, 93.0351118489943, None, None, 101.532211218014, None, None, 96.2623906360146, None, 97.2375396220138, None, None]"
Cc1cc(C#N)no1,"[114.651541880993, None, None, None, None, None, None, None, 90.715838585, None, None, 121.674622609025]"
O=c1cnnc2nc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, 108.890381752021, 116.46316036402, 82.9824176690137]"
C=C1N=C(C)C(=O)N=C1C,"[None, None, None, 100.48238866099, None, None, None, None, 94.7431913469978, None, 111.390377608022, None, 87.9190309719987, None, None, 92.4157604660242, None, None]"
CCCC#CC[C@H](C)O,"[91.4387289530297, None, 124.730591438978, None, 126.799488611998, None, None, None, 99.4513913740245, None, None, 98.4599271540308, None, None, None, 89.9916931990092, None, None, None, None, None, 105.27404738502]"
CN1C=NC=C[C@@H]1N,"[75.8940760050038, None, None, None, None, None, None, None, 91.1268569800324, None, None, 103.844581883026, 107.598968230035, 111.877324592041, None, 100.467955954026, None]"
CC1=CC(=O)CC[C@@H]1O,"[100.495566350028, None, None, None, None, None, None, None, None, 84.529227354032, None, None, 111.294996240013, 89.3830094690122, None, 96.0446450130293, None, None, 103.10851382603]"
C#CC(C)(C)N(C)C=O,"[None, 112.659828315028, None, None, 78.6551156049885, 94.0780318070007, 95.3619152210408, None, None, None, None, None, None, None, None, None, None, None, 91.7807213580224]"
C1=CCCCC=CCC1,"[None, None, None, None, None, None, None, None, None, 107.794123529006, 110.368165446999, 94.5285832690046, None, 101.078522211018, None, None, None, None, None, 92.5826778600308, None, None, None]"
C=C(CO)c1ccncc1,"[None, 89.2462125070365, 82.2934127870054, 112.189196565003, None, None, None, None, None, None, 110.396403352035, None, 79.7865143320212, None, 104.085545339024, 111.012617190013, 106.040235874011, None, None]"
Nc1ccc(O)c(CO)c1,"[104.509741423023, None, None, None, 113.424761786022, None, 101.236654479012, 86.0082660670075, None, None, 86.6972709490157, None, 111.586787925026, 112.910831915036, 78.9343571100325, 83.6902478210101, None, 103.107258808033, 111.50834930001]"
CNC(=O)c1cn[nH]n1,"[None, 102.795386835035, None, 109.718066123036, None, None, None, None, None, 92.0348625030228, None, None, None, 119.625178215063, 113.452999691058]"
C=CC#CC#CCCCC,"[None, None, None, 161.99395838603, None, 121.294979663984, 73.7950583999885, None, None, 111.23977544801, None, None, 83.4944650130407, None, 98.6902229570201, None, 97.3316659720258, None, 100.160476544018, None, None]"
CNCC1OCCO1,"[83.4655995989709, 85.6537234820109, 79.4771523950175, None, None, None, None, None, 91.5353653389998, None, None, 94.1953759900255, 90.0883295849079, None, 92.7508502719986, None, None, None, None]"
NCC1OCCCO1,"[90.4698550570147, None, None, None, None, None, None, None, 100.284723326025, None, 92.6912369170064, None, 96.4763712050094, None, None, 100.124708531001, None, None, None]"
NNC1CCCCCCC1,"[67.4829453690164, 62.9460552989853, None, None, None, None, None, None, None, None, 78.3589313570229, None, 77.3655846099983, 85.3073385140293, None, None, None, None, None, None, 91.4148836110186, None, None, None, None, None, None, None]"
COCCCC#N,"[86.1707908980252, 87.2814818280032, 88.8816297780296, 85.2314099249713, None, None, 95.8752175829933, None, None, 94.4915602380268, None, 100.282213289996, None, 92.6309960530158, None]"
COC(=O)[C@@H]1C=COC1,"[None, 99.2480784580027, None, None, None, None, None, None, None, 98.3538781330132, None, None, None, 116.766874720003, 114.481486941994, 92.6943744619985, None]"
CC1=CC[C@H](CO)C1,"[105.611647227023, None, None, None, None, 95.6756697209977, None, None, 86.9909451610233, None, None, 112.499186011005, 83.3357052360135, None, None, 93.6682684300009, None, 103.466193956018, 84.7099499460038, None]"
CC1=CC[C@H](C(N)=O)C1,"[106.422388854974, None, None, None, None, 101.63888774803, None, None, None, 87.3793732320057, None, None, 112.647278135024, 83.7021704920156, None, None, 112.680536112011, None, 85.0852003280195, None]"
CC1=C[C@H](C)CC1,"[105.344328393021, None, None, None, None, None, None, 87.0436559170329, None, None, 112.47910572302, None, 100.666876307023, None, None, 95.662492032031, None, 85.2922782980317, None]"
O=C1CC[C@@H]2NCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 93.9029567960147, None, 96.9313152300378, None, None, 96.5378670870324, 92.9328278820385, None, 98.9387165210347, None, 91.2115706950325, None]"
C#CC1(O)CCOCC1,"[None, 118.043228026026, 84.8994576640247, None, None, None, None, None, None, 131.412307271016, None, None, None, None, None, None, None, None, None]"
CC/C=C\C/C=C/CC=O,"[74.5712870329906, 97.8832463829886, None, 84.6139410690322, 85.1316359940092, None, 92.9196501930004, 69.726290044024, None, None, None, None, 82.5419063510201, None, 105.733383973037, 105.413354383025, 73.727287428017, None, 106.510240115037, 107.035465148031, 77.2457303910512, None, 88.6532165020355]"
CCC#CCC#CCCO,"[None, 124.544221265985, None, 110.747808392004, 113.132342591976, None, 126.711637352006, None, 98.9581693000213, 102.04865112503, None, None, 87.6749299710443, None, 79.0272284420477, None, 90.2458343440452, None, 94.2618919440359, None, 105.341818357027]"
CCCc1ccoc1C,"[90.0205586130076, 77.5914878499986, 108.594825012982, None, None, None, None, 112.664848386979, None, 100.595340281026, None, None, 97.5619617750151, None, 88.4222931900122, None, 118.311174369027, 117.987379725024, 86.4142643900169, None, None]"
CCCCc1ccoc1,"[89.2367998719889, 87.7910191360009, 78.1022801759931, 108.282953039985, None, None, None, None, None, 100.534471908037, None, None, 97.1095277860516, None, 97.3567663320338, None, 88.2723185390341, None, 117.948474167016, 117.537455772019, 117.971692000028]"
CCc1ccoc1C,"[78.5591067280525, 107.588928085989, None, None, None, None, 112.080009999029, None, 100.157966508024, None, None, None, None, 117.753318867938, 117.431406751037, 85.9291999330288, None, None]"
C/C=C/C=C(C)/C(C)=C/C,"[102.304047287992, None, 115.245165395028, None, None, 105.230121755024, None, None, 100.433442959006, 80.0870911430471, None, None, 106.657704730022, 93.9293121740195, None, 82.0549593670368, None, None, 87.3768631960478, None, None, None, 81.3860347730492, None, None]"
C/C(=C\C=O)C(C)C,"[None, None, 96.3138463740273, None, 93.6801911010064, None, None, 86.3100978960302, None, None, 105.619804844038, 86.6006345630457, 80.4240634760524, None, None, None, None, None, None]"
CC[C@@H]1CN(C)CCC1=O,"[89.2876281010033, None, None, None, 82.5456714049749, None, None, None, None, None, 99.4350761399943, None, None, 97.3348035169822, None, None, 90.8313002409939, None, 92.2896311569859, None, None, 91.087951421988, None, 91.5102649789918, None]"
C=C(C)C[C@H](C)C#N,"[None, 99.1552071259875, 98.7579939289916, None, None, None, None, 110.637366808033, None, 88.3206367320192, None, None, 87.8889105400034, None, None, None, None, None]"
CC[C@H](C)C(C)(C)CO,"[87.3467427640168, None, None, None, 84.4018430270326, None, 80.5489377670224, 95.5827983890182, 99.4482538290324, None, None, 95.5238125430245, None, None, 98.4442394290347, None, None, None, None, None, None, None, None, 94.2066711520326, None, None]"
CCCC(C)(CO)CCC,"[None, None, 83.8590477420119, 85.444135476005, 82.7075687270299, 95.274063961013, None, None, None, None, None, None, None, None, None, None, 98.687085412028, None, None, 94.199141044016, None, 103.532709910029, None, None, None, None, None, None, None]"
C=CCNC(=O)NN,"[None, None, None, 99.6390165649788, None, 80.4962270109772, 76.3741203900046, 109.386113862018, None, None, None, None, 102.84370502802, 88.1035186179966, 85.9687330000003, None]"
CCCCCC(=O)NCO,"[88.0282175380084, 87.6002563999831, 88.0953610009815, None, 89.2895106279985, None, None, None, 94.5925891869857, 100.154828962996, None, None, 94.2857372859757, None, 97.280210234013, None, 97.6542055979962, None, 91.9005755770051, None, 109.576249089001, 95.1968803540295, None, None]"
C=CC[C@@H]1CCC=CC1=O,"[None, 99.9521435560086, None, None, None, None, None, None, None, None, 109.650295150993, None, 105.618549826006, None, None, None, 98.1260923660176, None, 81.65586364301, None, 107.950373270004, 112.492283412023]"
C=C(C)C1(C=O)CCCC1,"[None, 99.6371340379835, 81.4920837939954, 67.1459730359754, None, None, None, None, None, None, 109.610762083985, None, 88.8621769990073, None, None, 88.7636580860064, None, None, None, None, None, None, None, None]"
C=CC(=O)CCOC,"[None, 94.4482621169934, None, None, 79.2085785430179, 84.6001358709957, None, 107.445856034029, None, 104.179671689036, 89.2418199440119, None, 92.9027074500075, None, 95.7164578060375, None, None]"
CN(C)C(=O)CCCCO,"[90.9837849280369, None, 95.7974064670114, None, 89.2939031910231, 89.2418199440119, 92.9284353190139, None, 98.8860057649895, 91.3144821709867, None, None, None, None, None, 91.6294916890475, None, 97.1729061950343, None, 97.8173579379766, None, 94.5379959040165, None, 107.38310513401]"
C=C[C@H](O)CCO,"[None, None, None, None, 89.4915685259878, 96.3947950350013, 110.671879803017, None, 107.694977107007, None, 104.89252191302, 99.3610300780029, None, 92.0831806960078, None, 105.671260582015]"
c1cc2c(cn1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 106.370305608034, 114.170869987029, 105.366291208036, 86.8328128930302, None, 98.9707194800253, None, 94.3629208930305, None]"
N/N=C1/CCC/C1=N/N,"[59.0718147330289, None, None, None, None, None, None, None, None, 81.7487349750252, None, 82.57641934604, None, 95.8331744800281, None, None, None, None, None]"
COC(=O)[C@H](N)CC(N)=O,"[None, 101.274932527986, None, None, None, None, 88.0363751550234, None, None, 98.4053338710259, None, None, None, 101.120565314019, None, 94.8806158180076, None, 113.995794976043, None]"
C#CCNCC(N)=O,"[None, 116.171368679008, 69.8373591369932, None, 81.2360601219998, 102.565718541009, None, 131.886076565997, 79.9961023379914, None, 93.7874951399852, 84.521069737017, None, 114.875562593998, None]"
C=CCNCC(N)=O,"[None, 93.3068232460217, 68.5898712450039, None, 81.2630430090387, 102.391271039021, None, 109.709280997022, None, 107.485389101037, 78.1129478290375, None, 93.3262760250439, 83.9481540200367, None, 114.553022968027, None]"
C#CCNCC(=O)OCC,"[None, 115.222575070978, 72.8387346839775, 80.0293603149788, 86.0810571109664, None, 100.828146119973, None, 90.4629524579608, 131.618757731994, 79.2374439570164, None, 98.6889679389876, 80.073913454009, None, 96.2874909959869, None, 101.534721254008, None, None]"
O=CCCOC=O,"[None, 82.6906259840013, 80.1881200919703, 93.1003727850078, 100.694486702989, None, 87.5977463640251, 89.3077083890239, None, 97.1063902410238, None, 97.1591009969978]"
O=c1ccc2nccn2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 115.121546122019, 113.144892772016, 115.429653041026, 120.184916243041, 86.8867786670367]"
ONc1cccc(NO)c1,"[54.9409229860072, 85.6518409550156, None, None, None, None, None, None, None, None, 68.920568488025, 81.2209999060378, 112.780937552007, 110.818089400005, None, None, None, 113.375188575005]"
C=C1[C@@H](CO)[C@@H]1CO,"[None, None, None, None, None, None, None, None, 107.536217330015, None, None, 93.4680930590425, None, None, None, None, None, None]"
C[C@]12CCCC[C@@]1(C)OO2,"[None, None, None, None, None, None, None, None, None, None, None, 99.7249852980114, None, None, 93.6042625120911, None, 94.7588790720652, None, 94.7563690360359, None, 93.6155576740626, None, 99.7488306400582, None, None]"
CC1=CC(C)(C)CC1,"[105.181176053004, None, None, 72.6153414800421, None, None, None, None, 87.2632840670135, None, None, 112.469693088008, None, None, None, None, None, None, 95.989424221026, None, None, None]"
CC1=C[C@@H]2CCCC[C@@H]2C1,"[105.074499523024, None, None, None, None, None, None, None, None, None, None, 86.7838671910111, None, None, 112.133348264037, None, 96.7286298230145, None, 97.2720526170336, None, 96.7669078720249, None, 96.1111609670397, None, None, 87.3812557590367, None]"
CC#Cc1ccccc1C,"[123.589780077041, None, 139.352178648016, None, None, None, None, None, None, None, None, None, None, 111.916230150014, 111.369042302041, 111.074113072036, 110.937943619023, None, None, None]"
CCC#CC1CCCCC1,"[None, 123.229589910987, None, 122.510464596983, None, None, None, None, None, None, 101.049029287986, None, None, 87.1547250100022, None, 85.7472223229888, None, None, None, None, 97.5720019189897, None, None, None, None, None]"
CCCCC1=C[C@H](C)CC1,"[89.1765590079627, 87.9686041829805, 74.5876022669851, 103.666369326977, None, None, None, None, None, None, 100.165496616005, None, None, 97.0147739270055, None, 97.6278502199914, None, 84.6955172390046, None, 112.791605205016, None, 100.702016811006, None, None, 95.6963775180168, None, 85.3983273190136, None]"
C=C[C@@H]1CCNC1,"[None, None, None, None, None, None, None, 109.578759124995, None, 105.929166781006, None, 95.857647331002, None, None, None, 90.1893585340095, 90.3148603340137, None]"
C=C[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, None, 108.79186283902, None, 105.889006205036, None, 97.9610574990419, None, 98.466202244015, None, 90.8080824080168, None, 94.3572733120448, 90.4434996790456, None]"
C1=CCCNCCC1,"[None, None, None, None, None, None, None, None, 106.178287854019, 107.359259791998, 87.307837206008, None, 90.3430982390137, None, 98.6921054840153, 94.6220821100182, None, 97.7420568580241, None, 90.6744229909976, None]"
C=Nc1ccccc1CC,"[None, 89.0127791589838, None, None, None, None, None, 101.27116747396, 78.3175157630204, None, None, None, 110.816834382008, 111.069093000013, 111.365904757013, 110.874565210005, 86.6552278460149, None, 99.8517421160124, None, None]"
C1=CCCNCC1,"[None, None, None, None, None, None, None, 105.016768695027, None, 83.3080948400118, None, 95.9254183030093, None, 93.758002217024, None, None, None, None]"
C=C[C@@H]1CCCN(C)C1,"[None, None, None, None, None, None, 81.6094279770202, None, None, 110.178657729014, None, 106.018273058995, None, 98.0846767720151, None, 98.707165700013, None, 90.9128764110019, None, 91.9112432300139, None, None, 91.6727898100095, None]"
C=Nc1ccccc1C,"[None, 89.7438271439929, None, None, None, None, None, 103.533964927954, None, 96.4713511329864, None, 111.229735304, 111.09858592301, 111.357119630999, 110.919745857998, 89.7501022340127, None, None]"
C#C/C(C)=C/C(C)(C)O,"[None, None, 88.7297725999849, None, 94.3328004609996, 64.7275533500175, None, 79.0278559510105, None, 87.843102383012, None, None, 107.585163031999, None, None, None, None, None, None, 106.252333916011]"
O=C1C=CNC1=O,"[None, None, None, None, None, None, None, 118.10597892601, None, 98.4555345910062]"
C[C@H](O)c1ccnn1C,"[None, None, None, None, None, None, None, 95.2125680789542, None, 101.412984507994, None, None, None, 105.347465938013, 118.273523829015, 115.390747483017, 94.3033075380027, None, None]"
Cc1occc1[C@H](C)O,"[112.243162339009, None, None, None, None, None, None, None, None, 86.3803789040311, None, None, 117.64601482903, 118.44734382204, None, 101.680303342033, None, None, 105.025553821041]"
O=C1CCC(=O)NCCN1,"[None, None, None, None, None, None, None, None, None, None, 93.9669627139958, None, None, None, 101.949504702995, 93.2246195670152, None, None, None, None]"
C=CC(=O)c1cnc[nH]1,"[None, 98.2064135180288, None, None, None, None, None, None, None, 110.596578722993, None, None, 114.713665272014, 115.914717498014, 100.809948359019]"
CCC(CC)(CC)OC,"[88.6808268979658, None, None, None, None, None, 84.8053313140127, 83.0420310240059, 98.9914272770087, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.7498446000089, None, None]"
COCCC1(OC)CCC1,"[84.3560348700056, 84.7112049640006, 86.9419994589686, 86.7211162909912, 87.9980971060131, 84.0228275909908, None, None, None, None, 95.2295108220541, None, None, 92.9127475940535, None, 99.1903476300415, None, 94.2813447230224, None, None, None, None, 98.8408251170322, None, None, None]"
COCCOC(=N)N,"[83.5283504990265, 84.9766412710082, 85.7145918549999, None, 102.787229217985, None, 109.160210622017, 95.3707003470187, None, None, 94.6063943850222, None, 97.2921329050186, None, None, 103.461173884031, None]"
CCCCCCCC(=N)N,"[89.2468400159992, 87.4985999418831, 86.2479745050087, 88.0570829520068, 87.5098951039972, 83.778726589965, 94.8040597200225, None, 99.0792785370009, 100.063212649014, None, None, 97.1032526959961, None, 97.2971529770059, None, 94.5260732330109, None, 97.5356063970103, None, 96.1030033499889, None, 91.6075288740316, None, 95.4146259770148, 102.226863680973, None]"
COc1nc(=O)c(C)n[nH]1,"[None, 105.930421799003, None, None, None, None, 105.94799205103, None, None, None, 99.2110554269892, None, None, 89.6980189870016, None, None, 101.706658720002]"
CC[C@H](C)OCCC(C)=O,"[89.6434257039967, None, None, None, 85.8124832590024, 80.2069453619941, None, None, None, 100.046897415019, None, None, 98.0169058000079, None, None, 100.310451194996, None, None, 92.5475373560125, None, 91.2987944460263, None, 94.4313193740005, None, None]"
CC(=O)C[C@H](O)CC(C)C,"[88.2390605620111, None, 87.2237510000063, None, None, None, 87.37372565102, 89.6246004340086, None, 95.000470037026, None, None, 94.6038843490285, None, None, 107.768395660036, 98.8094496670401, None, 97.2557373830391, None, None, None, None, None, None]"
Nn1ccc(=O)cc1,"[60.5627761170099, None, None, None, None, None, None, None, 82.7991850410126, None, 110.718315469007, 114.352847597034, None, None]"
COc1cc(C)oc1C,"[None, 103.242800752012, None, None, 111.658951460022, None, None, 114.050388259048, None, 95.7302630040383, None, None, 117.866270488009, 84.2449657770363, None, None, 83.3112323850396, None, None]"
N#C/C1=C/CCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.436942091032, 84.8448643810199, None, 100.166124125039, None, 99.790246234025, None, 100.554552196021, None, 100.352494298032, None, 89.2054244220325, None]"
N#C/C1=C/CC/C=C\CC1,"[None, None, None, None, None, None, None, None, None, None, 106.444351670025, 83.7297808880173, None, 85.35565670705, None, 104.272543021051, 105.344955902019, 84.3786251940199, None, 87.9654666380241, None]"
O=C/C1=C/CC/C=C\CC1,"[None, 94.5110130170133, None, None, None, None, None, None, None, None, 90.0632292250069, 103.766770767008, 83.5245854450003, None, 85.7359271610173, None, 103.143026821014, 102.83993997403, 86.1074124890068, None, 88.7373027080016, None]"
N#CC1=CCCCC/C=C\1,"[None, None, None, None, None, None, None, None, None, None, 107.395027805015, 84.6647692980109, None, 96.7725554530463, None, 98.2848521430448, None, 86.9765124540241, None, 106.128714643038, 107.790985984014]"
O=CC1=CCCCC/C=C\1,"[None, 92.3467344760201, None, None, None, None, None, None, None, None, 88.9581858760146, 107.559435162992, 81.5686398920162, None, 96.6809391389922, None, 96.7035294630065, None, 84.3234044020166, None, 103.856504553996, 104.733134626994]"
CCc1ncncc1C,"[80.2803639149871, 97.6360078370065, None, None, None, None, None, 105.139132950004, None, 99.9101004530434, None, None, 86.7606493580341, None, 107.009737279025, 105.323620596037, 90.3713361440494, None, None]"
CC(C)=CCNC(C)(C)C,"[97.2607574549908, None, None, 90.2972900820223, 66.4011198530011, 81.1375412090345, 80.6367890270147, None, None, 87.3272899850302, None, None, None, None, None, 107.398792859041, 75.304845054029, None, 94.5812940250142, 100.016149474025, None, None, None, None, None, None, None, None]"
C[C@H](N)Cc1ccco1,"[None, None, None, 111.600593123027, None, None, None, None, None, 100.887759475036, None, None, None, 99.8856276020339, None, 85.6455658650315, None, 118.314311914019, 118.146767011014, 117.73888616101]"
COC(C(=O)O)C(=O)O,"[89.6145602898912, 78.1631485489108, 76.1193517358631, None, None, None, None, None, 97.9177593779015, None, None, None, None, None]"
CCCC/C=N/N(C)C=O,"[89.1188281800371, 88.0978710369752, 73.9594657580015, 94.1018771490119, None, 74.6898862340122, 86.4996056140154, None, None, 100.120315968012, None, None, 96.9043323430346, None, 97.526193762034, None, 83.2152235080323, None, 99.8096990130116, 94.9188938670179, None, None, 97.1879664110319]"
CC(=O)N/N=C/CC(C)C,"[91.4268062820242, None, 87.2193584370174, 73.31187646996, None, None, 70.7654449480042, 88.258513340962, None, 97.2864853239972, None, None, 99.0968487889922, 100.969963154007, 82.216229180022, None, 95.5476578849999, None, None, None, None, None, None]"
COC(=O)[C@@H]1COCC1=O,"[92.6328785799754, 100.26025047498, None, None, None, None, None, None, None, None, 98.7460712580217, None, None, None, 92.7326525110089, None, 77.8562966480435, None]"
C1=C[C@@H]2CCC3CC[C@@H]1C32,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.5289531439992, None, None, None, None, None, 101.778194746]"
Cc1nn(O)c(C)cc1=O,"[None, None, None, 62.257050416977, None, 107.190459870997, None, None, None, None, 88.3815051050081, None, None, 74.0924976659866, 93.400949595998, None, None, 115.038714934014]"
O/N=C/[C@@H]1CC=CCC1,"[62.2407351830182, None, None, None, None, None, None, None, None, 82.2206217430109, 104.076132704012, None, 83.8910507010381, None, 107.889504897015, 107.554415091041, 83.3043297860213, None, 97.5807870450389, None]"
C=CCC/C(C)=N/O,"[None, 99.095593771031, 61.9828289840273, 97.1045077139929, 98.1813131579852, None, 63.4675152780241, 109.583779197018, None, 106.012625478045, 83.7391935230292, None, 85.1190858140409, None, 89.1545961930181, None, None, 83.0966243070464]"
C=CCC[C@H](C)NO,"[None, 97.8255155549917, 74.8894340959721, None, None, None, 64.2017008079897, 109.542991112014, None, 105.698243469019, 83.0087730470185, None, 97.4063395430156, None, None, 100.572749957011, None, None, 80.6179637569908, 71.1946611039907]"
O=C(O)Cc1ccon1,"[None, 112.122680610957, 85.4246826969471, 103.565340377946, None, None, None, None, None, 112.747679574948, 86.2341693069722, None, 120.666215645967, 117.380578521987]"
Cc1cc(CC(=O)O)no1,"[112.713794088998, None, None, 103.091571082965, 85.3267912930159, None, 111.931917875046, None, None, None, 90.1015072740173, None, None, 120.388229159027, 85.8815092490422, None, 112.511108682011]"
CCC1(CC)C(=O)OC1=O,"[90.2627770869668, None, None, None, None, None, None, None, None, None, 100.138513729002, None, None, 97.034226705992, None, None, None, None, None, None]"
N#Cc1n[nH]nc1C(N)=O,"[None, None, None, None, None, None, 107.290861311028, None, None, None, 114.881210175019, None, None]"
NNCCc1cccnc1,"[66.5743123370276, 67.1258927480261, 70.5307565819904, 102.176035451994, None, None, None, None, None, None, 80.606041086021, None, 77.5205793329993, 89.5449067909958, None, 91.8591599830027, None, 110.154812387003, 112.019769135003, 106.318849870021, 105.358133591021]"
CCC1OCCCCO1,"[90.7196036390262, 90.1993986779841, None, None, None, None, None, None, None, 100.257112930023, None, None, 97.8324181540456, None, 94.3215052990281, None, None, None, None, None, None, None, None]"
C#CC1(OO)CCCCC1,"[None, 120.471060346996, 60.1046945469894, 45.5772336879992, None, None, None, None, None, None, 131.374656731004, None, None, None, None, None, 97.6404003999954, None, None, None, None, None]"
Cc1nn(C)c(=O)n1C,"[112.420119877026, None, None, 82.8857812829723, None, None, None, None, None, 88.4135080639987, None, None, 93.4222849020155, None, None, 94.0391262489919, None, None]"
C[C@@H]1CCCOC(C)(C)O1,"[None, None, None, None, None, None, 89.9477675689774, None, None, None, 101.330153320025, None, None, None, 98.5145204370356, None, 98.2766945260297, None, 96.091080679019, None, None, None, None, None, None, None]"
CC(C)O[C@H](CO)CCO,"[85.4039748999994, None, 84.5900957270211, None, None, 94.2292614760113, None, 86.270564829023, 94.1771782290001, None, None, None, 92.315359026028, None, None, None, None, 93.2522299630168, None, 103.414110709007, 94.9678395690014, None, 89.0592148250092, None, 104.601985246004]"
CO[C@@H]1CCO[C@@H](C)OC1,"[84.6421789739966, None, None, None, None, None, None, None, None, None, 94.6898530820612, None, None, None, 98.6519449080454, None, 94.460812297033, None, None, 101.599982190057, None, None, 91.7342856919969, None]"
CCCCOCNCN=O,"[89.0021115059751, None, 85.7227494719793, 85.8595464339906, 82.366203831, 84.2161003630022, 52.9134414069896, 32.7189467689681, None, 100.248955313008, None, None, 96.7920082320328, None, 98.2628893279932, None, 93.6030074940229, None, 92.5657351170022, None, 97.1603560150303, 64.0253707790068, None]"
C[C@@H]1CCO[C@@H](N(C)C)C1,"[None, None, None, None, None, None, 80.3713527200071, None, None, None, 99.6377615470176, None, None, None, 99.65093923602, None, 94.6628701950223, None, None, 92.1409115240047, None, None, None, None, None, 98.5207955270198, None]"
CCC1=C(C)C(=O)[C@@H]1C,"[73.1324088959851, 105.145408039988, None, None, None, None, None, None, None, 99.9308082499912, None, None, 80.1586271690091, None, 88.8734721610145, None, None, None, 98.3074424669877, None, None]"
CCC1CC(=O)CC(=O)C1,"[90.862675690986, 87.0574611149981, None, None, None, None, None, None, None, None, 99.0874361540159, None, None, 97.5669818470024, None, 95.596603587019, None, None, 88.8954349760304, None, None, None]"
C/C=C/O,"[102.191723177008, None, 110.280314187007, 85.9555553110157, None, None, None, 107.651051477011, 80.5602329290118]"
CNC(=O)[C@H](N)CO,"[99.4288010500102, 99.2167030080463, None, None, None, None, 96.9080973970251, 92.0637279170212, None, None, 109.088047087021, None, 100.87207175004, None, 93.5967324040388, None, None]"
CCCC/C=C/[C@H](C)O,"[89.1188281799657, 87.8920480849598, 74.4470402509832, 99.7224752619464, None, None, None, None, None, None, None, 96.9896735669975, None, 97.5657268290056, None, 83.9663517809907, None, 105.955522159011, 108.15996127601, None, 101.532211218014, None, None, 104.505348859999]"
C=C=C[C@H](O)CCCC,"[None, None, None, None, None, 89.3685767620129, 87.9334636789979, 89.2863730830064, None, None, None, None, 104.393024749032, 98.4310617400323, None, 97.5450190320222, None, 97.1158028760357, None, None, None, None]"
C[C@]1(C(=O)O)CCC(=O)O1,"[None, None, None, 110.518767606976, None, None, None, None, None, None, 101.978370116994, None, None, None, 98.3030499039988, None, 93.656345759031, None]"
C=C1COCO[C@@H]1C,"[None, None, None, None, None, None, None, None, 109.716811105003, None, 80.2251431230195, None, 94.5932166960198, None, None, 101.84094564602, None, None]"
CC1=C(C)C(=O)OCC1,"[100.868306696014, None, 105.279694966005, None, None, None, None, None, None, 85.0130367930233, None, None, 88.2585133409977, None, None, 95.0010975460244, None, 83.1788279860172, None]"
CC1=COCOC1,"[106.102986774031, None, None, None, None, None, None, 87.0493034980187, None, None, 110.055038456041, 94.718718496024, None, 81.5046339740351, None]"
C/C(CCCO)=N\O,"[None, 97.9836478230205, 77.895829715015, 87.83996483802, 97.2877403419583, None, 65.099038678007, 90.2339116730397, None, None, 85.2834931720182, None, 98.707793209047, None, 93.9763753490434, None, 105.843825557044, 83.6632649340425]"
C1CN[C@@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, 99.0297053259834, None, 94.970349604995, None, 97.1810638120137, None, 97.2814652520099, None, 96.1776769210144, None, 89.7682999950025, None, 90.9869224729933, None]"
COCN(C=O)COC,"[84.7551305940324, 82.3574187050222, 95.7729336159662, 97.130235583035, None, None, None, None, 95.8589023490345, None, None, 93.6099100930055, None, 95.8281544080408, None, None, None, None, None]"
CCC[C@@H]1C=CC(=O)O1,"[89.3604191450335, 89.8216382599748, None, None, None, None, None, None, None, 100.323628884034, None, None, 97.1980065550066, None, 98.9412265570284, None, None, 114.414970988019, 117.953494239003]"
CC(=C=O)C#N,"[90.1171949989777, None, None, None, None, 93.1819489550159, None, None]"
CN(C)C(=O)/C=C/C(=O)O,"[None, None, None, None, 95.2558661999162, None, 106.500199970849, None, None, 91.0741462239158, None, None, None, None, None, 107.315961670929, 113.648782498921, 115.098328288899]"
CCc1nc(=O)o[nH]1,"[None, 109.181545927963, None, None, None, None, None, None, 100.737157314988, None, None, None, None, 84.8304316740206]"
C/C(=C/C=C/C(C)C)CO,"[99.3497349159958, None, 114.251191139005, None, 98.694615520009, 67.9479295380195, None, 93.7950252480018, None, 82.7740846810046, None, None, None, 105.343700883986, 107.27768362199, None, None, None, None, None, None, None, 77.0562226729946, None, 102.998699750986]"
C#CC[C@H](O)CN,"[None, 125.915955939982, None, None, None, 90.2314016370104, 131.625660331012, 89.5166688859957, None, None, 105.300402762989, 93.0093839799879, None, 101.187708776992, None]"
C[C@@H]1CC[C@]2(CCCO2)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.2780783610463, None, 96.6376410180302, None, 96.6941168280303, None, 96.4236604490354, None, 91.9118707390479, None, 95.5288326150474]"
C[C@]12CCC[C@@H]1CC2=O,"[None, None, None, None, None, None, None, None, None, None, 98.5672311930096, None, None, 98.9531492279983, None, 95.7327730399963, None, 98.2835971250123, None, None, 96.364674603006, None]"
CC(=O)/C=C(\C)NO,"[None, None, 101.972095026974, None, 102.406958763982, 84.9534234379598, 57.3129070059754, 95.0431406489896, None, None, 107.799771109992, 91.210315677, None, None, None, 71.4004840560061]"
C[C@H](CO)[C@H](C)CO,"[None, None, 97.3366860440131, None, None, None, None, 99.1219491490358, None, None, None, 92.0417651020054, None, 103.667624345009, None, None, None, None, None, None, None]"
C/C=C/CC(OC)OC,"[102.715065682989, None, 100.883994420939, 73.882282151018, 89.0221917939957, None, None, None, 86.7750820650333, None, None, 106.421133837013, 107.654189022003, 85.269060465019, None, 95.4754943500038, None, None, None, None, None, None]"
CCCOC(=O)C(=O)O,"[90.6417925230443, None, 96.3765972740116, None, None, 86.4035967370438, None, 108.368921773017, 100.388262311013, None, None, 97.8675586579926, None, 96.0534301390427, None, 112.459025435035]"
CC(C)OC(=O)C(=O)O,"[88.7529904329263, None, 96.9940661300221, None, None, 85.9825381980011, None, 108.182551600024, None, None, None, 95.2113130610644, None, None, None, 112.258850064041]"
CC1(C)CC[C@@H]2[C@H](C#N)N21,"[84.7758383910158, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6608588510073, None, 95.5551879930166, None, None, None]"
C=C1C(=O)OCCC1(C)C,"[None, None, None, None, None, None, None, 70.4585930470299, None, None, 109.162720658011, None, 92.6987670250231, None, 97.5826695719985, None, None, None, None, None, None, None]"
C#CC(C)(C)OCN=C=O,"[None, 115.292856079014, 73.9356204159903, None, 71.4425271590069, None, 90.8093374260493, None, None, 129.857339969018, None, None, None, None, None, None, 91.0095127970433, None]"
C=C(C)C(=O)[C@H](C)OC,"[None, 96.9055873610315, 90.5834341860133, None, None, None, None, 87.5663709139973, 108.864653883014, None, 89.3817544510153, None, None, None, 101.617552442013, None, None, 95.9605588070275, None, None]"
CC1(OO)C=CC(=O)C=C1,"[53.6677072250115, None, 43.6407409140373, None, None, None, None, None, None, None, 100.755355076014, None, None, None, None, None, None, None]"
CCC[C@H](O)CCC(N)=O,"[90.3587859640098, 89.8015579719898, None, None, None, None, 89.0774125860346, 103.412855691046, None, 99.9778714250507, None, None, 98.0533013220587, None, 100.085175464065, None, None, 106.527182857995, 97.649813035043, None, 92.5067492710442, None, 113.698983219044, None]"
CCC(C)(C)N(C)C,"[88.3833876320391, 79.8957008979596, 79.8524027770332, None, 74.3215384510147, 77.6900067629996, None, 99.8881376379562, None, None, 95.8457246599964, None, None, None, None, None, None, None, 89.8279133499946, None, None, None, None, None]"
C[C@]1(c2ccccc2)C=N1,"[None, None, None, None, None, None, None, None, None, None, None, 96.1789319390469, None, None, 109.898161206045, 110.905313151034, 111.443088364032, None, None, 91.1764301910143]"
CNCC[C@H](C)NC,"[81.7487349750965, 81.1475813531162, 79.7269009770647, None, None, None, 82.0160538090636, 91.3433475851279, None, None, 92.1986423521086, 89.2531151060191, None, 96.6533287430976, None, None, 99.4733541891117, None, None, 92.8669394370978, 90.2577570151222, None, None]"
CCOC1=NC(=O)CO1,"[92.3015538280272, 99.7795785809806, 116.484495670038, None, None, None, None, None, None, 101.802667597009, None, None, 97.4885432220221, None, 90.2659146320302, None]"
N#Cc1c(O)cccc1O,"[None, None, None, 114.463289181004, None, None, None, None, None, None, 89.6710360999983, 113.574108928002, 111.127451337008, None, None]"
C[C@@H]1NC(C)(C)COC1=O,"[None, None, None, 81.9589504899938, None, None, None, None, None, None, 101.301915415025, None, None, None, 93.0533096100197, None, None, None, None, None, None, 95.5401277770189, None]"
CC1=C[C@H](C)N=NC(C)=C1,"[100.417127725047, None, None, None, None, None, None, 101.342703499993, None, None, 90.3876513780439, None, None, 109.483377757022, None, 101.495815696035, None, None, 88.0646130600235, None, None, 106.020783095025]"
CC1=CCN=NC(C)=C1,"[100.581535082989, None, None, None, None, None, 101.367803860001, None, None, 90.3387056760248, None, None, 109.382976317025, 80.0513231300304, None, 87.9648391290257, None, None, 105.964934794023]"
C[C@H](C#N)N(C)[C@H](C)C#N,"[None, None, None, None, 81.9256925129708, None, None, None, None, 100.964315573021, None, None, None, 94.4156316490044, None, None, None, None, None, None]"
Cc1cccc(CO)c1N,"[103.811323906039, None, None, None, None, 101.893656402029, 86.5159208480456, None, 109.05855416406, None, 89.9308248260558, None, None, 110.626071646062, 113.031941152016, 110.836914669993, 84.2161003630379, None, 104.367296880026, 91.6345117610348, None]"
Nc1ccc2c(c1)OCC2,"[105.545758782011, None, None, None, None, None, None, None, None, None, None, 91.7531109620207, None, 112.636610482015, 110.832522107004, 114.25934875602, 93.0890776230007, None, 84.0767933650329, None]"
C=COC(=C)C=C,"[None, 79.8423626329872, None, None, 114.239268467999, None, 113.272904608014, None, 107.415735601999, 113.285454788018, None, None, 110.696352653991, None]"
CCO/C=C/C(=O)N=C=O,"[None, 72.2896643089726, 106.18205290801, None, 110.137869643939, None, None, None, None, 101.755604422128, None, None, 96.8503665690282, None, 110.147909787985, 119.969053147015]"
C=Cn1cccc1C,"[None, None, None, None, None, None, 110.536337859003, None, 111.033324987032, None, 106.941966307018, 117.255076722018, 117.386853612042, 117.608991798017, None, None, None]"
C=C[C@H](C)C[C@H](C)O,"[None, None, None, None, None, None, None, 109.245551846016, None, 106.066591252016, None, 100.858266552039, None, None, 96.9677107520173, None, None, 100.178674305043, None, None, 104.409967492025]"
CCN1CCO[C@@H]1C(C)C,"[82.2676849179991, 76.4167910020039, None, None, None, None, None, 88.8157413330176, None, None, 100.080782901041, None, None, 90.7748244310295, None, 91.1732926460222, None, 93.6318729080214, None, None, 95.0625934280118, None, None, None, None, None, None]"
C=C1CC[C@@H]1C(=O)O,"[None, None, None, None, None, None, 111.156316751007, None, 109.194723617001, None, 87.2852468820294, None, 100.243935241021, None, None, 113.294239914031]"
CC1(C)COC(C)(C)N1,"[82.9322169489978, None, None, None, None, 83.8044544590071, None, None, None, None, None, None, None, None, None, 92.8757245630043, None, None, None, None, None, None, None, 91.3270323510264]"
COCN,"[87.5996288910025, 84.0247101180039, 89.6716636089968, 95.1008714770043, None, None, 94.0924645139999, None, 101.606257280006, None]"
N#C[C@@H]1CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 97.26954258104, None, 96.1826969930374, None, 98.7285010060304, None, None, 105.866415881022]"
CC1(C)C=C1C#N,"[79.4765248859835, None, None, None, None, None, None, None, None, None, None, None, None, 107.245680663]"
CCC1=NC[C@H](C)O1,"[82.8594259049675, 106.402308566989, None, None, None, None, None, None, 101.106760116018, None, None, 89.6961364600063, None, 86.7719445200055, None, None, 101.87294860501, None, None]"
COc1nncc(N)n1,"[75.8419927580283, 108.397159677946, None, None, None, None, 110.874565210005, None, None, 99.2323907330423, None, None, 107.742040282031, 103.982633863034, None]"
COc1n[nH]c(=O)[nH]c1=O,"[69.1176063139913, 105.847590610927, None, None, None, None, None, None, None, None, 98.2352789318846, None, None, 100.906584744989, 118.35258996303]"
CCCCC[C@H](C)OC,"[89.1796965529904, 87.4521642760003, 87.6517121379959, 87.9184034630003, None, None, None, 84.5066370300177, 100.084547955031, None, None, 97.0881924800341, None, 97.2682875630431, None, 97.2469522570257, None, 98.4636922080213, None, None, 100.223227444038, None, None, 94.391786307029, None, None]"
C=C(CO)COC(C)=O,"[None, 96.0308398150284, 82.9246868410168, 97.7483319480082, 80.6738120579925, 100.046269906021, 95.0657309730396, None, 110.533200314011, None, 81.3515217780293, None, 103.239035698021, 83.9776469430335, None, 97.3467261880234, None, None]"
c1c2c(cc3c1C3)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 110.057548491999, None, 86.3753588320081, None, 92.1722869739968, None, None, None]"
COC(=N)c1cccnc1,"[None, 97.8104553389941, None, 113.605484377959, None, None, None, None, None, None, 99.0949662619969, None, None, 97.7357817679686, 109.830390234002, 113.062689093009, 106.856625083019, 107.133984060996]"
CCOC(=N)[C@H](C)O,"[90.0826820039578, 83.737938504961, 100.486781223979, None, None, None, None, 101.270539964997, None, None, 96.1739118669882, None, 98.5747613009905, None, 101.829022975014, None, None, 104.269405475988]"
COC(=N)c1cccnn1,"[83.1851030760013, 105.152938148004, None, 112.155311078982, None, None, None, None, None, None, None, None, None, 102.984894553021, 112.051772093993, 111.340804396969, 108.616787827998]"
CCO/C(N)=C1\C=CC=N1,"[89.0052490510742, 50.9568683450071, 105.251457061005, 112.383724355047, None, None, None, None, None, None, 102.104499426068, None, None, 94.1803157740635, None, 81.5378919510938, None, 116.23160954307, 116.035826735065, 110.929158493081]"
CCO/C(N)=C1\C=CN=C1,"[91.1914904070476, None, 103.476234099993, 110.837542179027, None, None, None, None, None, None, 101.803295106043, None, None, 96.2912560500487, None, 85.5840699830441, None, 113.316830238045, 113.476845033034, 107.490409173024]"
COC(=N)c1ccnnc1,"[80.7930387680125, None, None, 111.270523389004, None, None, None, None, None, None, 98.4511420280173, None, None, 97.4465001190212, 110.047508347988, 108.22459470299, 108.248440045001]"
COC(=N)c1cncnc1,"[80.112191503055, 97.4697179520339, None, 113.891000973022, None, None, None, None, None, None, 98.1838231940502, None, None, 97.3599038770615, 106.109889373014, 107.297763910047, None]"
COC(=N)c1ncccn1,"[85.0720226390171, None, None, 108.720326813022, None, None, None, None, None, None, None, None, None, 101.50773836704, 105.767269459058, 114.152044717041, None]"
CC(C)C1(O)CC1,"[87.2250060179674, None, 92.3385768589694, 103.747317987986, None, None, None, None, None, None, 96.0697453730016, None, None, None, 91.3502501840034, None, None, None, None]"
CCC1(O)CC1,"[87.8945581210248, 93.5233138509745, 103.506982041022, None, None, None, 99.5398701430151, None, None, 96.2567430550288, None, 91.5215601410346, None, None, None, None]"
CC(C)C[C@H](C)NN,"[86.329550674981, None, 85.1008880530155, None, None, None, 66.6088253320118, None, None, None, 94.0824243700253, None, None, None, 96.4242879580338, None, None, 99.488414405038, None, None, 77.40951024003, 79.1244923370162, None]"
CC/C(C)=N\N[C@H](C)CC,"[72.1158443160191, 90.4999754889743, 92.5701276800268, None, 60.6462348140132, None, None, None, 89.5285915570013, 98.5251880900087, None, None, 82.0838247810352, None, 84.4821641790082, None, None, 82.9152742060049, None, 101.23728198801, None, None, 97.3699440210362, None, 98.8878882920204, None, None]"
CCN(C)C1CCCCC1,"[79.5863389609916, 76.848517193984, 76.7757261500251, 75.8708581719911, None, None, None, None, None, None, 99.3353022090322, None, None, 89.158988756007, None, 89.605147655022, None, None, 91.2868717750208, None, None, None, None, 97.5456465410206, None, None, None, None, None]"
CC[C@H](N)COC,"[89.6547208660039, None, None, None, 87.1553525189649, 85.1743066059728, 99.6427816189693, None, None, 98.4963226760102, None, None, 101.624455040995, None, 94.8548879490012, None, 95.4177635219712, None, None]"
CCCCNc1nn[nH]n1,"[88.2629059040222, None, None, 81.82089850995, 112.816078056025, None, None, None, None, None, 100.277820727042, None, None, 95.9574212620711, None, 97.8625385860409, None, 90.2885049560445, None, 93.4524053340465, 90.7647842870191]"
CC(C)OC1=CCCCC1,"[88.4731214189909, None, 62.2978385020167, 101.234771952016, None, None, None, None, None, None, None, None, None, 94.9427392090291, None, None, None, 112.744542030028, 83.212713472003, None, 97.432067412022, None, 97.3893968000227, None, 87.1766878250181, None]"
COC12CCC(CC1)C2,"[82.5858319809805, 95.2188431690097, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.812450107016, None, None, None, None, 104.132608514012, None]"
O=c1cc(O)c(O)c[nH]1,"[None, None, None, 115.695716857032, None, 114.125689339001, None, None, None, 115.755957721022, 95.0870662790214, 71.945161868022, 113.765499173018, 91.6840849720167]"
CC1C(C)(C)CC1(C)C,"[89.1765590079983, None, None, None, None, None, None, None, None, 99.0792785370365, None, None, 95.2037829530121, None, None, None, None, None, None, 99.2148204810154, None, None, None, None, None, None, None]"
C[C@@H]1CC(C)(C)C[C@H]1O,"[None, None, None, 84.0253376270201, None, None, None, None, None, 99.2838464710194, None, None, None, 96.6395235450255, None, None, None, None, None, None, None, 95.4259211390219, None, None, 102.127717259009]"
C=CC(C)(C)OC(=O)CC,"[None, 95.9844041489317, 74.0542196169406, None, 79.0912343599931, 100.323001374964, None, 91.9005755769338, 86.8008099339327, 109.873688354964, None, 107.667994219968, None, None, None, None, None, None, 91.9677190399783, None, 100.515019128979, None, None]"
C/N=N/C1(O)CCCCC1,"[53.2686115010203, None, None, 87.221868473011, None, None, None, None, None, None, 88.8383316569962, None, None, 108.063952399003, None, None, None, None, 97.6692658140295, None, None, None, None, None]"
CCC/N=N/C(C)(C)O,"[90.6235947620189, 78.2980629839625, 54.0956683629654, None, 54.8530717259793, 63.2171391870142, None, 86.301312769981, 100.904702217994, None, None, 97.7439393849837, None, 84.8768673400104, None, None, None, None, None, None, None, 108.395277150987]"
C/N=N/[C@](C)(O)CC(C)C,"[54.455231019985, None, None, None, None, None, None, 85.4397429130161, None, 88.9857962720163, None, None, 102.112029534013, None, None, 107.382477625011, 97.2224794060161, None, 92.5487923740093, None, None, None, None, None, None]"
CCC/N=N/[C@](C)(O)CC,"[90.6348899240261, 78.3821491899999, 54.4495834389993, None, None, None, None, None, None, 99.7061600280233, None, None, 97.9434872470149, None, 84.9797788160359, None, 102.071868958007, None, None, 108.934307382017, 98.2327688960336, None, 99.2593736200099, None, None]"
CCCC/N=N/C(C)(C)O,"[90.061346697976, 88.9500282589996, 78.59801228599, 54.0304074269875, None, 54.9177051529945, 63.2987153569866, None, None, 100.190596976013, None, None, None, None, 97.9899229130047, None, 84.7877610620214, None, None, None, None, None, None, None, 108.425397583018]"
C=c1ccccc1=C=C=O,"[None, None, None, None, None, None, None, None, None, None, 110.370675483029, None, 110.818716909003, 111.283701078006, 109.75634417201, 111.88987477201]"
O=C=C=C1C=CC=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 111.65769644199, 110.754710990986, 109.322735452999, 112.763367300016]"
O=C1C=CCCC1=O,"[None, None, None, None, None, None, None, None, 111.270523389004, 107.251328243986, 80.1316442820059, None, 86.838460474016, None]"
CCC(C)(C)NN=C(C)C,"[90.0368738470378, None, 82.3674588489968, None, 73.14684160302, 62.4089075950216, None, 93.7002713889914, None, 99.5950909350184, None, None, 97.799787686021, None, None, None, None, None, None, None, 85.1937593850307, 84.3792527030183, None, None, None, None, None]"
CC(=O)CCNC=O,"[87.3630579980113, None, 87.0499310069458, 80.0463030580074, None, 103.549025143952, None, 97.4998383839936, None, None, 93.0740174070031, None, None, None, 113.286082297016, 96.9106074330188]"
C=COC(=O)N(CC)CC,"[None, 103.783713510001, 76.8252993609712, None, 100.466700935958, None, 83.4329691310176, None, None, 113.322477818995, None, 111.597455577999, 92.4534110060005, None, 100.817478467, None, None, None, None, None, None, None]"
C=COC(=O)N(C)C,"[None, 102.821742212969, 76.1243718079931, None, 100.328021446987, None, None, 113.361383377004, None, 111.73048748602, 92.8236413159931, None, None, None, None, None]"
C=CCN(CC)C(=O)C=C,"[None, 91.643924396011, None, 90.6882281889984, 82.7985575320142, None, None, 95.2903791950074, None, 109.29261502104, None, 106.531575421019, 78.9161593490071, None, 91.4349638990392, None, 100.394537401033, None, None, 106.403563585021, 110.50119735502, None]"
C[C@H](N)Cn1cccn1,"[None, None, None, 100.532589381006, None, None, None, None, None, 100.688839122039, None, None, None, 100.006736839013, None, 93.1468084510333, None, 118.082761093033, 119.072342786032, 115.386354920028]"
CCCOCC(=O)OCC,"[90.4830327459814, 87.8512599999558, 87.6303768319784, 80.6072961039821, 87.997469596979, None, 99.637761546982, None, 90.279092320997, 99.9803814610443, None, None, 97.6975037189939, None, 95.7421856750438, None, 85.4573131650074, None, 96.1914821190152, None, 101.473852881019, None, None]"
C/C=C\N(/C=C\C)CC,"[99.1294792570168, None, None, None, None, None, 58.2271876189856, 80.8080989839745, 82.6134423770178, None, None, 105.680673217027, 103.577263049023, None, None, None, None, None, 89.5555744440045, None, 100.105883261013, None, None]"
CC(C)CNCCCN,"[88.002489669002, None, 79.0604864190351, 82.4609576900105, 81.7870130240355, 80.5112872270105, 80.9436409280247, 86.3615536340429, None, None, None, 96.075392954023, None, None, None, 90.5759040780323, None, 91.8058217180303, 89.9345898800463, None, 97.6987587370264, None, 90.2753272670421, None, 97.8349281900393, None]"
CN1CCO[C@H](CC#N)C1,"[82.6517204260282, None, None, None, None, None, None, None, None, None, 92.6008756210205, None, None, 92.0103896520132, None, 95.5338526869991, None, None, 93.3557689480051, None, 92.2049174420215, None]"
Cc1ccc(N)nc1C,"[104.18782930598, None, None, None, 106.402308567025, None, None, 99.4256635050181, None, 88.5590901520235, None, None, 110.189325382023, 112.360506522034, 94.8837533630353, None, 90.631752379034, None, None]"
Cc1cnc(N)cc1C,"[105.114660098994, None, None, None, 106.667117365034, None, None, 103.197620103983, None, 88.7266350550285, None, None, 105.767896968021, 95.3744654010448, None, 112.016631590011, 91.3477401480098, None, None]"
C#C[C@H](N)CCC,"[None, None, None, None, 89.4187774819932, 88.7002796769881, 131.021996673003, None, 100.554552196021, None, 98.8389425900013, None, 97.325390882006, None, 100.251465349002, None, None]"
C[C@@H]1CC/C(=N\O)C1=O,"[None, None, None, None, None, 63.9149291950003, None, None, None, 100.638010893025, None, None, None, 97.2030266270295, None, 82.718863889037, None, 80.2163579970417]"
CC[C@@H]1CC/C(=N\O)C1=O,"[89.1081605269927, None, None, None, None, None, 63.8741411099963, None, None, None, 99.3171044480068, None, None, 96.6163057120127, None, None, 95.9925617659824, None, 82.8048326219983, None, 80.2031803080037]"
CCO/N=C(\C#N)C(N)=O,"[None, 68.0081704019744, 60.0218633588775, None, None, None, 94.0491663930023, 99.6572143260042, None, 101.900559001012, None, None, None, None, 117.129574922014, None]"
CO/N=C/c1ccncc1,"[63.9406570640423, 55.5583918420177, None, 113.771146754004, None, None, None, None, None, None, None, None, None, 103.947493359016, 112.637237991013, 106.159462584031, None, None]"
CO/N=C/c1cccnc1,"[64.3843059269923, 55.1655712080107, None, 115.772272955017, None, None, None, None, None, None, None, None, None, 104.169004036027, 111.598083087033, 112.182921475055, 106.346460266023, 105.989407645033]"
C/C(C#N)=C/N1CCCC1,"[None, None, None, None, 101.103622570991, None, None, None, None, None, 87.0342432819854, None, None, 103.633111349989, 88.3890352129891, None, 97.2155768069979, None, None, None, None, None]"
COCOCCC(=O)OC,"[85.51504399304, None, 90.4253019179845, 85.1247333950267, 83.0131656100074, 94.234909056997, None, 101.540368834958, 96.2730582889876, 95.9229082670156, None, None, 95.8463521689949, None, 94.7438188561389, None, 93.4555428790385, None, 98.2810870890543, None, None]"
CCOC(C)(OC)OC,"[87.3812557590367, 89.5241989939767, 91.4613192770084, 88.3865251769241, 91.3345624590074, None, None, None, 101.19272884898, None, None, 93.4775056940544, None, 101.916246726008, None, None, None, None, None, None, None, None]"
N#CCN=C=O,"[None, None, 79.9986123740208, None, None, 84.1075413060266, None]"
C[C@@H]1OC(=O)N(C)C1=O,"[None, None, None, None, None, 112.561936910989, None, None, None, 102.26074916703, None, None, None, 95.6731596850398, None, None]"
CCCOC(=O)N=C=O,"[90.6449300680721, None, 95.9737364960299, 101.556684069024, None, 100.355004334097, None, None, 100.309823686069, None, None, 98.0031006020784, None, 96.7738104710788, None]"
C=CCN1N=C(C)CC1=O,"[None, 91.7116953680183, 73.8421215749767, None, None, 105.850100646992, None, None, None, None, 109.839175360015, None, 107.760865552019, 77.7634253160282, None, 84.9038502270136, None, None, 77.1283862080264, None]"
C=C[C@]1(CC)CCC1=O,"[None, None, None, 89.2311522910032, None, None, None, None, None, 108.995175755006, None, 104.449500559033, 96.4330730840117, None, 99.27568885404, None, None, 99.9603011730237, None, 92.1340089250221, None]"
CC[C@]1(O)CCC1=O,"[89.7582598509921, None, None, None, None, None, None, None, 99.8128365580037, None, None, 98.142407600012, None, None, 101.131860476026, None, 92.0248223590125, None]"
CC(C)=CCCC(=O)CO,"[99.1131640230223, None, None, 100.680681504988, 69.3058590139797, 89.1935017510269, None, None, 92.919022684002, 87.9968420880163, None, None, None, None, None, 106.648919604044, 84.4156482250335, None, 91.0647335890109, None, 78.4016019690221, None, 107.13084651604]"
C=CCCC(=O)CO,"[None, 99.5122597469778, 69.3548047159988, 87.5299753919822, None, 83.7774715720039, 91.402960940013, 109.739401429017, None, 106.011997969011, 84.843609363023, None, 90.0431489370219, None, 78.8904314800364, None, 105.568976615024]"
Cc1noc2ncccc12,"[109.878708426987, None, None, None, None, None, None, None, None, None, None, 91.8246469880185, None, None, 107.039230202022, 113.469314925017, 111.46191363402]"
CC(C)N1CCC(=O)C1,"[81.8139959109674, None, 79.4646022149422, None, None, None, None, None, None, None, None, None, 90.1171949990133, None, None, None, 90.7352913640223, None, 91.1814502630016, None, 75.9059986760094, None]"
CC(C)N1CC/C(=N\N)C1,"[81.6389209000171, None, 78.8044627470038, None, None, None, None, 64.7921867770326, None, None, None, None, None, 90.0450314640172, None, None, None, 90.3148603340137, None, 84.1640171160267, None, 88.0740256950354, None, 77.7376974470219, None]"
O=c1cc2cc[nH]cc-2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 118.851459618019, 114.23487590501, 113.141755227024, 75.3632033910244, 114.676642241001, 94.4928152560236]"
CC1(C)C=CCC1,"[72.3373549930306, None, None, None, None, None, None, None, None, None, None, None, None, 112.20300176304, 111.849714196004, None, None, 95.9172606860298, None]"
C#C/C=C/C=C/C(C)=O,"[None, 138.843896358015, None, 117.833012510986, None, 96.8993122710116, None, None, 127.135205927007, 100.96494308202, 109.863020702026, 109.75257911802, None, 94.4118665950139, None, None]"
C=C[C@@H]1C[C@@H]1CO,"[None, None, None, None, None, 94.4890502019974, None, 111.584277888997, None, 104.844203719999, None, 107.76839566, None, None, 94.8988135789973, None, 104.64214582201]"
C/C=C/C(OC)(OC)OC,"[101.983390188981, None, 97.280210234013, 79.7294110130227, 86.8058300059913, None, None, None, None, 87.6492021020022, None, None, 106.261119042024, 109.295125057033, 96.1174360570238, None, None, None, None, None, None, None, None]"
C=CCC(OC)(OC)OC,"[None, 101.250459677012, 73.8170212150044, 92.5582050090213, 87.9466413680003, None, None, None, None, 109.404939132041, None, 107.386870188036, 86.7399415610507, None, 94.9540343710362, None, None, None, None, None, None, None, None]"
C=C(C)[C@@H]1CCCCC1=O,"[None, 98.9242838139998, None, None, None, None, None, None, None, None, 108.867791428006, None, 88.5157920309901, None, None, None, 96.6025005140119, None, 97.5807870450032, None, 96.9388453380188, None, 89.5480443359878, None]"
O=C1CNC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 79.2587792630338, None, 85.8984519919994, 86.6577378820085, None, 97.444617592026, None, 97.774687326013, None, 85.9731255630249, None]"
Cc1ccnc([C@H](C)N)c1,"[102.807309506041, None, None, None, None, None, None, None, None, None, 90.7566266700397, None, None, 112.538719078048, 105.632982533041, None, None, None, None, None, None, None]"
Cc1cnc(C#N)c(N)n1,"[101.791999944001, None, None, None, None, None, None, None, None, None, 90.2270090740214, None, None, 108.851476194012, 102.103244408035, None]"
COC(=O)C1CC=CC1,"[93.4881733470275, 100.919762434027, None, 89.6854688069976, None, None, None, None, None, 98.1900982840343, None, None, 86.4142643900525, None, None, None, None, None, None]"
CC1(NC(N)=O)CC1,"[95.3016743569789, None, 92.2431954909962, 100.314843757985, None, None, None, None, 100.253347875997, None, None, 99.8435844989974, 108.613022774008, None, None, None, None, None]"
CCNC(=O)[C@@H]1CCCN1,"[83.3131149119992, 100.486781223979, 100.390772347043, None, None, None, None, None, None, None, 100.961805537028, None, None, 90.6449300680364, None, 109.348463322041, None, 96.5868127890159, None, 98.7316385510225, None, 91.3056970450089, None, 92.5098868160362]"
C#CC[C@H](C)CO,"[None, 124.344673403989, None, None, None, 95.4278036659815, 130.497399149007, 88.6933770780055, None, None, 100.072625284025, None, None, 93.0947252040221, None, 102.294634653016]"
CCOCCCCN,"[87.0957391640084, 88.119206342957, 86.7562567950095, 86.4261870609868, 89.6904888789849, 81.7556375739721, 87.6868526419428, 101.242929568996, None, None, 93.4373451180132, None, 94.7381712750105, None, 97.0963500970135, None, 97.901444144014, None, 91.4456315520123, None, 99.4965720220174, None]"
CCC(=O)[C@H](C)NC(C)=O,"[84.1784498230259, 86.1883611499808, None, None, None, None, 100.503723966971, 90.8771083980209, None, 100.567102376025, None, None, 88.8960624849931, None, None, 102.331657684029, None, None, 109.464552487034, 97.3028005579917, None, None]"
CCNC(=O)n1ccnc1,"[None, None, 100.817478467, None, 86.5046256860384, None, None, None, None, None, None, None, None, None, None, None, 117.436426823024, 115.757840248018, 113.350088215033]"
C=CCC(C)(C)[C@H](O)C=C,"[None, 98.9631893720086, 71.4983754600086, 86.967727327975, None, None, None, None, None, 109.158955603985, None, 104.762627549991, 84.3748601399937, None, None, None, None, None, None, None, None, 104.723094482984, 106.341440194, 109.173388310984, None]"
NCC(O)(CN)CN,"[88.5540700800362, 78.938122164023, 99.7268678250067, None, None, None, None, 100.954275429011, None, 90.4290669720107, None, 108.040734566026, None, None, None, None, None, None, None, None]"
CCCC1(C(=O)O)CCC1,"[None, 87.041773390002, 80.4654790699121, 92.6931194440373, None, 109.319597908007, None, None, None, None, 100.282213290031, None, None, 96.8340513350337, None, 97.2118117530074, None, 111.067210473018, None, None, 98.4561621000403, None, None, None]"
O=C[C@@H]1CC[C@H](/C=N/O)C1,"[None, None, None, None, None, None, None, 62.4208302659915, None, None, 88.8784922330018, None, 95.9417335370037, None, 97.3517462600108, None, None, 104.146413712013, 82.2199942340125, 96.5146492540197, None]"
CC1([C@H](N)C(=O)O)CC1,"[97.085054935042, None, None, None, None, 111.067837982016, None, None, None, 97.8418307890219, None, None, None, 99.6327414750303, None, None, None, None, None, None]"
O=C1OCCC2=C1CC=C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 84.7061848920133, None, 81.1519739160337, None, 114.571220729017, 114.645894300007]"
CC(C)N1CC=CCO1,"[84.8875349930191, None, 72.3881832220449, None, None, None, None, None, None, None, None, None, 92.6259759810285, None, None, None, 79.4696222870365, None, 109.643392552046, 110.395148334038, 81.8171334560308, None]"
CN1CC=CCO1,"[70.7911728170463, None, None, None, None, None, None, 91.7104403500215, None, None, 77.4615934870056, None, 106.894275623031, 107.408833003016, 78.4875707020191, None]"
CCN1CC=C(C)CO1,"[85.4981012500114, 76.2636788059981, None, None, None, 103.436073524023, None, None, None, 101.059069432032, None, None, 94.0905819870404, None, 80.7315428860251, None, 110.141634698036, 87.9673491650194, None, None, 83.3382152720428, None]"
CC1=CCN(C(C)C)OC1,"[103.537729982016, None, None, None, 74.8888065870093, 84.8687097229953, None, None, None, None, 87.9629566019948, None, None, 110.048135857023, 79.9433915820175, None, 92.6146808190213, None, None, None, None, None, None, 83.5760411830131, None]"
CC1=CCN(C)OC1,"[103.431680960963, None, None, None, 76.1720624920154, None, None, None, 87.9993521240099, None, None, 110.165480040012, 80.7509956650117, None, 94.5762739529912, None, None, 83.1888681299918, None]"
CNC(=O)NCCO,"[91.9702290760433, 97.9598024809737, None, 96.1544590880374, None, None, 98.3388179169442, 93.4812707480093, None, None, 101.042126689039, 101.131232967028, None, None, 90.5225658130243, None, 104.728114555007]"
Cc1ccnc(C2CC2)c1,"[102.805426978974, None, None, None, None, 109.418116820972, None, None, None, None, None, 90.8695782900042, None, None, 112.678026076017, 105.525678494026, 100.638010893025, None, None, None, None, 111.975843505042]"
COC[C@@H]1CCCCC1=O,"[86.6627579540315, 86.2009113300205, None, None, None, None, None, None, None, None, 95.4114884320227, None, None, 94.2876198130066, None, None, 97.6473029990136, None, 97.8142203930202, None, 97.3216258280155, None, 90.0205586130076, None]"
c1cnc(C2CC2)cn1,"[None, None, None, 110.686940018979, None, None, None, None, None, None, 107.415108093, 106.374070662025, None, None, None, None, None, 106.30504467202]"
c1cnc(C2CC2)nc1,"[None, None, None, 112.016631589975, None, None, None, None, None, None, None, 104.917622273028, None, None, None, None, None, None]"
c1cc(C2CC2)ncn1,"[None, None, 108.503836207998, None, None, None, None, None, None, None, 103.607383481019, 111.416732986027, None, None, None, None, None, 104.664108637026]"
Cc1nnc2cccn2n1,"[107.277056113028, None, None, None, None, None, None, None, None, None, None, 91.5058724160386, None, None, 119.133838668019, 117.560046096033, 119.825353586021]"
CCCC(CO)CCC,"[None, None, 85.6449383559974, 83.4423817659938, 94.2229863859914, None, None, None, None, None, None, None, None, None, None, 94.4476346080306, 93.1091579110213, None, 103.239663207019, None, None, None, None, None, None, None]"
COCCC(=O)CO,"[87.2758342470531, 86.2743298830135, 81.0791828720035, 88.5446574449886, None, 84.3321895280301, 91.8359421500256, 96.0904531700206, None, None, 93.8339308060463, None, 91.3759780530455, None, 78.6789609470353, None, 108.575372234031]"
Cn1cnc(CCO)c1,"[80.9881940670192, None, None, None, None, None, None, None, None, 94.0491663930379, None, None, 115.891499665037, 89.8868991960241, None, 92.8907847790376, None, 105.317973015016, None]"
COC/C=C/CC(=O)OC,"[84.3572898880381, 70.7296769350232, 96.5002165469848, None, 96.3075712840075, 79.506017809016, None, 101.248577150017, None, 95.3499925500353, None, None, 79.9132711500222, None, 108.348213976034, 108.370804300048, 80.1473320070376, None, 98.3281502640425, None, None]"
Nc1ccc(O)c(C=O)c1,"[105.028063856999, None, None, None, 118.112254015994, None, 105.717068739007, None, None, None, 89.3039433349978, None, 111.217812632994, 113.590424161997, 85.129753467014, 91.8729651810035, 112.39439200802]"
O=C[C@@H]1C(=O)C2CC1C2,"[None, None, None, None, None, None, None, None, None, None, 89.3478689649939, None, 109.965304669018, None, None, 107.739530246001, None, None]"
C=CC(=O)OCN(C)C,"[None, 102.613409224995, None, None, 91.4010784130178, 83.4273215499962, 83.1041544150274, None, 110.727728104019, None, None, 93.9337047370084, None, 93.0972352400158, None, None, None, None, None]"
N#CCCNCC1CC1,"[None, None, 75.4962352990452, 85.1498337550703, None, 91.1532123580015, None, None, None, 92.1007509480348, None, 90.892796123017, None, 93.83644084204, 90.4980929620147, None, 105.690085852039, None, None, None, None]"
N#CCCNC1CC1,"[None, None, 76.0722885610889, 80.8608097400911, None, None, None, None, 92.183582136111, None, 91.6320017251125, None, 90.3694536171255, 98.7285010061018, None, None, None, None]"
Nn1cnc2ncncc21,"[73.0646379240135, None, None, None, None, None, None, None, None, None, None, 85.5972476720108, None, 114.315197057022, 107.551905055011, 103.488156770998]"
C=CCNCCOC,"[None, 91.8692001269773, 71.1915235589986, 86.1739284429816, 79.8191448000102, 86.7775921009913, 85.5413993709734, 109.590054287002, None, 106.963929121998, 76.4456564160023, None, 95.8551372950083, 90.7296437830009, None, 94.9075987050108, None, 95.4679642420228, None, None]"
C=CCCC(C)(C)C(=O)O,"[None, 99.3039267590758, 75.6474649680201, 77.2507504630385, 78.2007990890654, None, 91.0772837690862, None, 110.640504353025, 109.623939773059, None, 106.114909445072, 84.2211204350609, None, 99.2374108050653, None, None, None, None, None, None, None, 111.754332828067]"
CCCNCCOCC,"[89.3710867980423, 80.3926880259889, 84.8015662600222, 85.4083674630239, 79.6415597530305, 86.9589422019971, 86.6219698689918, 87.5682534410282, 100.094588099041, None, None, 97.2563648920376, None, 90.2521094340294, None, 94.1156823470483, 90.5771590960291, None, 94.9948224560403, None, 93.7335293660501, None, 101.361528770017, None, None]"
CCCCNCCOC,"[89.0843151850172, 87.5531932249949, 80.5652530009812, 84.6227261949743, 84.5687604210036, 79.7055656710116, 86.7995549160072, 85.3042009690016, 100.102118207022, None, None, 96.9702207880109, None, 97.4948183120062, None, 90.4918178720306, None, 94.0491663930023, 90.5049955609973, None, 95.0061176180117, None, 95.3851330540179, None, None]"
CCCN1CCOC1=O,"[90.2470893620064, 83.2823669710055, 94.1250949819889, None, None, None, None, None, None, 99.4840218420134, None, None, 97.5036034380554, None, 93.1681437570151, None, 90.8520080380129, None, None, None]"
C=CCNCCOCC,"[None, 91.851629874986, 71.1601481090065, 86.1908711860102, 79.7130957790282, 86.9489020580225, 86.861678306993, 87.6184541610442, 109.577504107034, None, 106.951378942029, 76.4167910020395, None, 95.8670599660139, 90.7698043590421, None, 94.8749682370218, None, 93.7843575950288, None, 101.387884148022, None, None]"
CC(C)=CC(O)C=C(C)C,"[None, None, None, None, 70.0569872870094, None, None, None, None, None, None, None, None, None, None, None, 73.106053518016, 103.889135022021, None, None, None, None, None, None, None]"
O=C[C@H](O)CC(=O)O,"[None, None, None, None, 95.2364134210367, None, None, 91.7110678590199, None, 110.442211509026, 93.3520038940146, None, 113.204506127008]"
COC1=NC=CN(C)[C@@H]1N,"[54.4307581690111, 104.685443943008, None, None, None, None, 66.5278766710021, None, None, None, 97.7332717320106, None, None, 112.230612159005, 110.334907470012, 90.8890310690265, None, None, None, 102.747068642015, None]"
CON1C=CC=C[C@@H]1N,"[48.7750195520226, 37.0813893370116, None, None, None, None, None, None, None, 96.5140217450213, None, None, 109.094949686004, 114.243661031024, 109.622057246028, 111.741155139028, None, 103.621188679019, None]"
CN1C=CN[C@H](N)[C@@H]1N,"[62.9517028800067, None, None, None, None, None, None, None, None, 88.8395866750287, None, None, 106.533457948015, 106.172012764035, 76.0553458180247, None, 103.618678643026, None, None, 102.728243372027, None]"
CN1C=CN=C[C@@H]1N,"[67.3066153399622, None, None, None, None, None, None, None, 89.1025129460069, None, None, 108.581647324015, 112.068087327988, 102.336050247018, None, 101.680930850996, None]"
CN1C=CC=C[C@@H]1N,"[66.7362096589755, None, None, None, None, None, None, None, 88.943125660017, None, None, 108.085287704985, 114.563063112002, 109.377956245002, 111.30440887499, None, 101.485775551989, None]"
CN1CCN(C(=O)O)CC1,"[91.8340596230304, None, None, None, 103.044507908049, None, 109.703633416036, None, None, None, 92.3536370750383, None, None, 92.1816996090444, None, 93.8351858240788, None, 116.850333417041, None, None, None, None]"
NNc1ncnc(N)n1,"[78.3488912130125, 94.6020018219976, None, None, None, None, 115.248930449018, None, None, 81.8980821170048, None, 81.7750903529943, 105.289735110016, 111.030187442004, None]"
CNc1ncnc(N)n1,"[95.3568951489822, 111.662716513977, None, None, None, None, 114.834146999995, None, None, 92.226880256966, None, None, 106.923141036994, 105.203766377019, 111.398535225002, None]"
CO[C@@H]1C=CC[C@H]1O,"[83.4116338250001, None, None, None, None, None, None, None, 94.8655556020456, None, None, None, 111.992158739001, 111.848459178007, 84.3447397080341, None, None, 101.023301419015]"
CCCC[C@H](CO)C(=O)O,"[89.5668696060117, 86.8485006179906, 88.7184774380135, None, None, 93.9675902230299, None, None, 110.453506670998, 99.7664008920139, None, None, 96.5999904780183, None, 96.4801362590355, None, 97.2739351440289, None, None, 92.6291135260206, None, 104.108135663038, None]"
CCO/C=C/C#N,"[None, 69.1602769259905, 106.540360546997, None, None, None, 101.835925573961, None, None, None, None, 109.311440290956, 106.936318726032]"
CCOC(C)(C)CCO,"[88.4147630819955, 85.3048284779643, 85.3336938919985, 84.2788512630221, None, 85.1385385929918, 87.5255828289933, 95.8482346959901, 101.308190505009, None, None, 94.8109623190051, None, None, None, None, None, None, None, 98.928048868026, None, 90.7434489810017, None, 106.061571179993]"
CCC[C@@H]1OC(=O)CC1=O,"[89.1684013909833, 88.684591951992, None, None, None, None, None, None, None, None, 100.374457113012, None, None, 96.7524751650256, None, 97.9849028410173, None, None, 91.3169922070161, None]"
CCC1(C)OO1,"[None, 96.3107088289996, 98.2528491839829, None, None, None, 100.040622325035, None, None, 96.5309644880142, None, 99.9251606690411, None, None]"
CC#CCC=C(C)C,"[125.720800641011, None, 107.789730965982, 87.2570089769936, None, None, None, 90.2270090740214, None, None, 75.2351915549909, None, None, 87.4371040600027, None, None, None, None, None]"
CCC#CC=C(C)C,"[74.8273107049506, 117.410698953982, None, 139.303232945997, None, None, None, 101.166373471011, None, None, 83.4103788070033, None, 101.185198740999, 83.6036515790147, None, None, None, None, None]"
CC1=C(CC=O)C(=O)CC1,"[107.006599733997, None, 101.00886871198, 72.586476066008, None, None, None, None, None, None, 86.4299521150129, None, None, 83.2459714489903, None, 89.2612727229985, 91.9639539859878, None, 83.4750122340185, None]"
C=C(C)C(=C)O,"[None, 101.401061837024, None, None, None, 109.908201350019, None, 91.1519573400404, None, None, 111.901797443051, None, 85.6769413150236]"
C#Cc1ccc(N)c(N)c1,"[None, 139.863598482973, None, None, None, 107.639128806005, None, 106.877332880002, None, None, 123.534559285002, 112.873181375024, 111.736762576004, 84.1376617380219, None, 85.2709429920142, None, 112.788467660024]"
CN(C)/N=C/CC#N,"[73.8151386880092, None, 62.2150073140475, None, 85.5125339570106, None, None, 91.0189254320196, None, None, None, None, None, 101.531583708945, 75.7403363000353, None]"
CC/N=C(\C)CC(C)=O,"[76.7054451420241, 74.7633047870408, None, 89.4275626080067, 80.931090747985, 73.8797721149887, 85.1504612639617, None, 100.732764752, None, None, 82.3825190649945, None, 91.6464344320047, None, None, 87.1051517990204, None, 95.2966542849916, None, None]"
Cc1noc2ccncc12,"[110.696980163025, None, None, None, None, None, None, None, None, None, None, 92.1484416320214, None, None, 115.043107497039, 106.829014687017, 105.864533354027]"
CN1C[C@@H]2CNC[C@H](C2)C1,"[79.4501695079787, None, None, None, None, None, None, None, None, None, None, 89.0397620460227, None, None, 87.7251306910245, None, None, 87.3800007410398, None, 92.7903833390414, None, None, None, 98.7303835330257, None, None, None]"
c1cc2cc[nH]c2[nH]1,"[None, None, None, None, None, None, None, None, None, None, 117.353595635019, None, None, 84.1502119180259, None]"
C[C@@H]1CO[C@H](C)N1,"[None, None, None, None, None, None, None, 101.102995061957, None, None, None, 92.723867385031, None, None, 101.928796906012, None, None, 93.1593586310016]"
CC1(O)CCC(CO)CC1,"[85.9712430359583, 97.2356570949828, None, None, None, 86.1111775429974, 95.3807404909933, None, None, None, 100.934195141026, None, None, None, None, None, None, None, 96.3496143870084, 93.7197241680136, None, 104.252462732995, None, None, None, None]"
CO/C1=C/CC/C=C\CC1,"[62.1666891209555, 95.3675628019909, None, None, None, None, None, None, None, None, 97.0474043949944, None, None, 103.44297612297, 87.292776990046, None, 84.2562609390078, None, 101.386001621027, 101.743054242017, 86.9815325260471, None, 88.1832122610094, None]"
COC(=O)COCCO,"[None, 100.187459431021, None, 88.978893672998, 80.4843043400073, 89.4407402970447, 87.6579872280157, 97.8029252309774, 98.5038527840269, None, None, 86.3929290840351, None, 97.5619617750151, None, 90.7873746110334, None, 106.37595318902]"
Cn1[nH]c(C(=O)O)cc1=O,"[78.1110653020423, None, None, 109.059181673023, None, 112.829883254062, None, None, None, None, 91.6520820130261, None, None, 71.8485254820163, 107.767140642074, 121.013228123018]"
Cn1[nH]c(=O)cc1C(=O)O,"[60.0827317319735, None, None, None, None, None, 107.85687442899, None, 112.452750345015, None, None, None, None, 86.7681794660151, 120.085769821006, 108.475598302998]"
C[C@@H]1CNC(=O)CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.78735803504, None, None, None, 90.7428214720389, None, 108.973840449024, 94.7155809510319, None, 90.9329566990226, None]"
CC1=C2CCC[C@@H]2OC1=O,"[111.449363454016, None, None, None, None, None, None, None, None, None, None, 88.5521875530053, None, None, 85.2991808970143, None, 96.1996397359946, None, 98.4316892489951, None, None]"
C=C1CCC[C@@H]2N[C@H]12,"[None, None, None, None, None, None, None, None, None, 110.617286520012, None, 86.9313318059955, None, 96.7342774040003, None, 95.1491896700072, None, None, 92.7916383570026, None]"
C=C1C(=O)O[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.560810710012, None, None, 97.8079453030361, None, 98.0645964840301, None, 96.7518476560272, None, None]"
CC(C)[C@](C)(O)C=O,"[86.0565842599925, None, None, None, None, None, None, None, None, None, 94.5392509220134, None, None, None, 100.939215213013, None, None, 106.017645549997, 89.3742243429987]"
CC(C)(C)[C@H](N)CN,"[84.7375603420054, None, None, None, None, None, 85.9988534319956, 99.5103772200182, None, None, None, None, None, None, None, None, None, 98.7874868519885, None, 88.963205948002, None, 97.8499884060013, None]"
CCCC(=O)CN(C)C,"[89.4558005130067, 81.9896984309875, 82.226896832995, None, 75.6662902380439, 73.7944308910258, 79.7476087739768, None, 100.358141879018, None, None, 97.7163289890177, None, 89.3409663660113, None, 81.8761193020246, None, 92.241940473035, None, None, None, None, None]"
C1=C(C2CCC2)CC1,"[None, 103.658839218996, None, None, None, None, None, None, None, 110.284079240998, 83.7272708520236, None, None, 98.902948508018, None, None, None, 91.6414143600174, None, 90.3148603340137, None]"
CC[C@H](CO)CC[C@H](C)O,"[88.0225699570226, None, None, 94.9621919880156, None, 87.4603218930154, None, None, None, 98.9487566650094, None, None, 95.8545097860099, None, None, 90.4171443010408, None, 103.233388117035, 92.1747970100262, None, 93.8445984590194, None, None, 100.159849035019, None, None, 103.990791480014]"
CONC(=O)OC(C)(C)C,"[58.9532155319717, None, 79.9590793070136, None, 98.5534259950088, 94.0378712309951, 88.8533918729582, None, None, 97.9284270308746, None, None, 86.894308774982, 102.224981154013, None, None, None, None, None, None, None, None]"
C[C@H]1CN(C)C[C@@H](C)O1,"[None, None, None, 81.3025760760102, None, None, None, None, None, 101.476362917048, None, None, None, 91.8026841730383, None, 92.0179197600299, None, None, 91.7926440290279, None, None, 101.46946031803, None, None]"
ONCc1cnc[nH]1,"[65.7566681099874, 58.6375785050195, 106.753713607029, None, None, None, None, None, 72.8776402420219, 83.1681603330084, 85.4089949720224, None, 115.697599384027, 115.260225611025, 94.7714292520335]"
COCCCCCN(C)C,"[85.3431065270104, 86.1180801420156, 85.5752848569236, 89.0861977120125, 87.2262610359999, 80.2847564780117, 79.571906254028, 79.5028802639882, None, 95.1598573230159, None, None, 92.8192487530399, None, 98.2804595800559, None, 97.5864346260246, None, 96.1557141060342, None, 91.2893818110501, None, 91.4594367500488, None, None, None, None, None]"
C=C/C=C/CCCCCC,"[None, 115.068207856975, None, None, 68.9036257450321, 88.0658680780203, 87.4132587179915, 87.4873047799829, 89.221739656027, 110.169245094038, None, None, 108.076502579042, 106.712925522025, 78.4141521490261, None, 97.5004658930277, None, 97.097605115046, None, 97.3065656120178, None, 97.0348542150261, None, 100.112785860031, None, None]"
C=CCOC/C=C/C,"[None, 95.6066437309937, 70.6418256749953, 70.6474732559811, 96.4933139480022, None, 101.830277992975, 109.669747930015, None, 106.621936717005, 79.4890750660231, None, 80.47928426802, None, 108.538976712016, 106.444351670025, 87.034243282021, None, None]"
Cc1ccc(N=N)cc1,"[None, None, None, None, 66.6803613579739, None, None, None, None, 88.5051243780171, None, None, 110.730865649011, 118.137981885036, 64.8599577490042, None, None]"
C#CCC1CC1,"[None, None, 86.4525424389916, None, None, None, 131.488863369001, 85.5702647850076, None, 105.700125995996, None, None, None, None]"
C[C@]1(N)CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.618558114003, None, None, 100.05066246901, None, 97.7571170740217, None, 96.9764958780308, None, 96.2598806000209, None, None, None]"
COCc1cccnc1,"[84.5750355109877, 73.9946062619841, 99.1344993289685, None, None, None, None, None, None, 95.870197511006, None, None, 82.0198188630185, None, 110.765378643995, 111.945095564013, 106.460039395022, 105.156075692996]"
CC(=O)CCC(C)(C)C#N,"[86.5121557940194, None, 83.8182596569722, 84.982916361028, 77.9033598230316, 78.8226605080292, None, None, None, 95.091458842046, None, None, 89.3999522120407, None, 98.5615836120238, None, None, None, None, None, None, None]"
CC(C)CC[C@H](C)C#N,"[86.6338925399974, None, 85.9875582699884, 90.1441778859809, None, None, None, None, None, None, None, 94.0705016989841, None, None, None, 97.3711990389973, None, 97.9083467429966, None, None, 102.160347726998, None, None]"
C=C/C=C/C(C)=C/C,"[None, 115.28846351599, None, None, None, None, 101.628220095022, 110.238271084006, None, None, 107.549395019018, 108.051402218999, 89.7024115500261, None, None, 106.549773182009, None, None, None]"
C=CC1=CCC1,"[None, 117.783439300004, None, None, None, None, 110.633601754007, None, 106.963929121998, 110.444094036004, 84.4721240349979, None, 93.2384247649982, None]"
c1cc2c(c3c1CC3)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.769143698021, None, 92.8110911360248, None, 92.6510763410008, None, None, None, None, None]"
Cc1cc(C(C)C)n(C)n1,"[108.145528569011, None, None, None, None, None, None, 90.3581584549757, None, None, 91.2209833299731, None, None, 117.945964131022, 87.7998042620143, None, None, None, None, None, None, None, None, None]"
CC(C)c1ccn(C)n1,"[None, None, 104.556177088977, None, None, None, 94.1439202520127, None, None, None, None, None, 85.8093457140103, None, None, None, None, 117.45211454802, 92.9918137279966, None, None]"
Nc1ccc(C=O)cc1N,"[108.651300823018, None, None, None, 101.422397142971, None, None, None, 106.777558949005, None, 85.0607274770099, None, 111.714799761024, 111.524664534004, 89.5367491740164, 112.155311079017, 85.0739051660123, None]"
C#CC[C@H](C)N,"[None, 125.839399841997, None, None, None, 131.544084160986, 89.1062779999974, None, None, 100.295390978998, None, None, 99.370442712997, None]"
CC[C@]1(O)CC(=O)NC1=O,"[91.3006769729859, None, None, None, None, None, None, None, None, None, 99.5505377960595, None, None, 98.6149218769962, None, 107.661719130055, 95.4648266970307, None, 125.262719071061]"
CC(C)(C)CNC(C)(C)C,"[87.7433284520143, None, None, 76.9909617370167, 82.6203449760361, 79.4049888600214, 81.3872897910103, None, None, 100.275938200012, None, None, None, None, None, None, None, None, 90.933584208021, None, 93.1712813020428, 99.8410744630394, None, None, None, None, None, None, None, None]"
O=N/C=C/C=C/NO,"[None, 58.1129809809885, None, 123.682023900022, None, 88.3714649609978, 31.7469353279966, 73.8113736340187, 103.594833301015, None, 104.640890804013, 66.7173843889874, 69.3234292660067]"
CC(C)CCC[C@H](C)C#N,"[87.0436559169616, None, 85.1542263179879, 87.9729967460051, 89.5499268629831, None, None, None, None, None, None, None, 95.020550325011, None, None, None, 96.4870388580181, None, 96.6470536530065, None, 98.1235823300239, None, None, 102.130227295003, None, None]"
CO/C=C/[C@@H]1CCN=N1,"[66.4644982619838, 102.128344768007, None, None, None, None, None, None, None, 98.3457205160338, None, None, 109.196606144032, 112.293990568024, None, 97.1980065550422, None, 85.3914247200311, None]"
C/C=C/[C@@H]1CCN=N1,"[102.440216741005, None, None, None, None, None, None, None, 86.9451370039963, None, None, 106.505847552013, 108.176276510004, None, 97.1892214290287, None, 85.264040392996, None]"
O=c1[nH]c(CO)ccc1O,"[None, None, None, 103.631856332028, 79.7846318049546, None, None, None, 120.63672272297, None, 86.8566582350057, 79.3811435180459, None, 103.629346296034, None, 112.824863182003, 86.5642390410306]"
COCc1ccc(C)nn1,"[83.9186610969684, 75.8350901590101, 97.1371381819819, None, None, None, 102.014765639009, None, None, None, 95.6091537669873, None, None, 82.7345516139974, None, 111.606240704012, 110.301021984026, 91.5221876499974, None, None]"
C=C/C(C)=N/N=C(N)N,"[None, 109.176525855976, 98.3984312720077, None, 68.1951680840017, None, 109.008353444008, None, 109.142012861027, None, 108.591687468026, 88.1022636000354, None, None, None, None, None, None]"
COc1ccc(O)c(C)n1,"[70.4159224350306, 103.71970759202, None, None, None, None, None, 99.6559593079717, None, None, None, None, None, 113.829505090999, 111.213420070041, 80.6838522020028, 89.156478720049, None, None]"
CC[C@@H]1C(=O)NC(=O)[C@@H]1C,"[88.836449130001, None, None, None, None, None, None, None, None, None, 98.6481798540192, None, None, 96.1921096280137, None, None, 122.453988787019, None, 100.176791778012, None, None]"
NCc1ncn[nH]1,"[79.7639240080069, 104.997315916005, None, None, None, None, None, 99.1200666220049, None, 80.1165840660083, None, 116.36840650501, 108.287345603009]"
CCc1cccnc1C#N,"[79.3234126899777, 105.186196124992, None, None, None, None, None, None, None, None, 100.762885184031, None, None, 86.8409705100453, None, 111.152551697016, 112.496048466013, 107.230620447038]"
CO[C@@H]1CC[C@](C)(OC)O1,"[86.5077632309948, None, None, None, None, None, None, 84.0096499020241, None, None, 95.5991136230127, None, None, None, 98.776191690017, None, 99.3654226410275, None, 101.054676869043, None, None, 94.8649280930115, None, None]"
O=C1NC[C@@H]1O,"[None, None, None, None, None, None, 108.439830290017, 97.4213997590133, None, None, None]"
CCC[C@H](N)CC(=O)O,"[88.050807861987, 87.7759589200032, None, None, None, 95.0726335720221, None, 111.273660933996, 100.651188582027, None, None, 95.900317943037, None, 97.799787686021, None, None, 99.5379876160198, None, 92.5174169240172, None, None]"
C[C@@H]1CNC1=O,"[None, None, None, None, None, None, 100.022424564081, None, None, None, 97.0630921200262, None, 108.323113616097]"
OC[C@@H]1C[C@H](O)CO1,"[99.5448902149668, None, None, None, None, None, None, None, 105.498068097989, 94.1828258099858, None, None, 97.8085728119988, None, None, 107.646658913986, 94.4702249320093, None]"
CC(=O)Nc1noc(C)n1,"[90.083937022026, None, 89.9088620109686, 119.056655061, None, None, None, 115.075110455993, None, None, 99.4852768600103, None, None, 103.407208110025, 92.6517038500349, None, None]"
Cc1ncccc1C(N)=O,"[95.2941442490336, None, None, None, None, None, None, 99.4520188830229, None, None, 91.2329060010143, None, None, 105.661220438041, 112.699988891033, 108.595452522016, 110.954886362016, None]"
C=C(C)[C@H](CC)C(=O)OC,"[None, 100.192479503008, None, None, 89.8523862010042, None, None, 100.430932922977, None, 110.484254611992, None, 88.1380316130165, None, None, None, 97.1885939199946, None, 99.6252113670136, None, None, 98.2114335900161, None, None]"
C=CC(C)(C)C(=O)OCC,"[None, 87.1798253700458, 68.1870104669866, None, 74.4056246569808, None, 98.8213723379743, 93.778082505009, 90.5545687720148, 108.867791428006, None, 106.636996933038, None, None, None, None, None, None, 96.5253169070285, None, 101.473852881019, None, None]"
Nc1ccc2occc2c1,"[104.582532467018, None, None, None, None, None, None, None, None, None, None, 90.9204065190186, None, 112.039221914025, 113.169993132024, 117.037331099033, 118.43730367803, 112.720696688017]"
CCC1C(=O)C(C)(C)C1=O,"[89.5129038320052, 80.1121915029837, None, None, None, 75.614206990997, None, None, None, None, 100.600360353013, None, None, 96.5052366190435, None, None, 100.454150756025, None, None, None, None, None]"
CC1=C(C=O)CCC1,"[105.753464260986, None, 101.945112140042, None, None, None, None, None, 84.4846742150375, None, None, None, 87.0361258090163, None, 95.3343048250392, None, None, None]"
CC1C(=O)C(C)(C)C1=O,"[81.5987603240115, None, None, None, 75.6305222250272, None, None, None, None, 100.169261670031, None, None, 83.4655995990065, 100.429677905016, None, None, None, None, None]"
N#Cc1ccncc1CO,"[None, None, None, None, None, None, None, 102.122697187022, 82.6648981150306, None, 113.963164508019, 106.847839957006, 106.629466825022, 80.1259967010202, None, 104.824750941013]"
C=C1C[C@H](CCC)OC1=O,"[None, None, None, None, 89.6685260640047, 89.2675478130183, None, None, None, None, 110.61038392103, None, 82.4477800010081, None, None, 98.583546427004, None, 97.398809434999, None, 100.242680223024, None, None]"
C=CC/C=C/N1CCCC1,"[None, 82.1333979919101, 86.5736516759711, None, 95.317362081975, None, None, None, None, None, None, None, 105.666868018991, 70.7390895699994, None, 108.861516337987, 104.550529507991, 87.7088154569944, None, 96.5353570510031, None, None, None, None, None]"
CCCCC[C@](C)(N)C#N,"[88.9989739610543, 88.1430516850038, 87.0605986600258, 90.2050462590056, None, None, None, None, None, 100.215697336057, None, None, 96.7982833220527, None, 97.7740598170503, None, 97.3668064760441, None, 98.8615329140513, None, 101.990292788035, None, None, 101.705403702041, None]"
CCCC[C@](C)(N)C#N,"[89.8285408589931, 86.7725720289683, 90.282229865989, None, None, None, None, None, 99.8542521520061, None, None, 97.5142710909928, None, 97.447755137018, None, 98.887260783022, None, 101.976487589998, None, None, 101.645790347013, None]"
CC[C@@H]1CCC[C@@H]1O,"[88.1932524049841, None, None, None, None, None, None, None, 100.013011929033, None, None, 95.9913067480212, None, None, 95.066358482038, None, 94.8461028230234, None, 95.580915862023, None, None, None]"
CCCC[C@](N)(C#N)CC,"[89.8655638900423, 87.074403857991, 89.6446807219936, None, None, None, None, None, 91.2316509830175, 100.256485421025, None, None, 97.5017209110245, None, 96.7229822420288, None, 98.3651732950203, None, 101.160725890025, None, 98.2139436260098, None, 99.7413005320059, None, None]"
CC(C)(C)OC(=O)CNO,"[88.2202352919873, None, None, None, 101.30128790592, None, 85.8658215239391, 65.8846799459496, 64.6422121260189, 102.226863681008, None, None, None, None, None, None, None, None, 83.1531001170108, None, 82.4289547309843, 71.3709911330092]"
CCOC(=O)[C@H](C)NO,"[90.5194282679609, None, 101.24920465898, None, None, None, None, 64.9867145670052, 101.570489267025, None, None, 96.3822448549973, None, None, 102.673022580023, None, None, 82.2664299000022, 73.5107968229928]"
COc1ccc(CO)cn1,"[77.1359163160074, 105.275302403016, None, None, None, 101.005103658025, 84.0636156760305, None, None, None, 97.3718265480314, None, None, 114.69735003802, 111.808298602037, 83.7511161940348, None, 103.414738218006, 107.09633352102]"
C=C(C)CC1CC1,"[None, 99.1539521080264, None, 85.043784734017, None, None, None, 110.463546815008, None, 88.8013086260183, None, None, 84.0498104780297, None, 104.439460415022, None, None, None, None]"
CN(C)NC(=O)C1CCC1,"[70.5527193970063, None, 73.7436026620114, 77.0769304700137, None, 88.8904149040074, None, None, None, None, 93.1304932170031, None, None, None, None, None, 88.2641609219834, 91.8579049648988, None, None, 98.2779495439909, None, None, None]"
O[C@@H]1C=CCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 106.78948162001, None, 106.112399409007, 106.186445470999, 94.440104500014, None, 92.94412304401, None, 90.2565019970183, None, 94.5637237730229, None, 92.9943237639903, None, 94.5656063000181, None]"
NC[C@@H]1C[C@H](N)C(=O)N1,"[89.0705099870164, None, None, None, None, None, None, None, None, 99.2116829360233, None, 91.669024756019, None, None, 98.053301322023, None, None, 99.1457944910113, None, 109.866158247018]"
CC1(C=O)CCCCCC1,"[74.6334104240121, 78.712218923987, None, None, None, None, None, None, None, None, 101.73803417003, None, None, 87.8851454860129, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)N(N)C#N,"[86.7286463989722, None, 63.2930677760009, 60.4153115020256, None, None, None, None, None, 93.1166880190023, None, None, None, 83.3714732489945, None]"
C=C(C)NC(=O)OC(C)C,"[None, 100.753472548983, 108.769900024004, None, None, 99.5097497109841, 94.5630962640245, 88.9901888350052, None, 112.243789848044, None, 89.6396606500419, None, None, 95.6116638030167, 97.0900750070294, None, None, None, None, None, None]"
CCCC/C=C(\C)C(=O)O,"[88.7335376540111, 88.2685534849723, None, 100.200637119952, None, 103.212052810982, 104.400554856978, None, 109.804034855997, 100.186831921987, None, None, 96.6803116299938, None, 97.1804363030152, None, 79.6208519560114, None, 106.505220043014, 87.8424748740136, None, None, 112.121425592996]"
CCC(O)(CC)/C(C)=N/O,"[None, 69.1847497769644, 87.5306029009806, None, None, 94.9803897489697, 100.104000734018, None, 64.2920621039755, None, None, None, None, None, None, None, None, None, None, None, 90.2954075549914, None, None, None]"
CCC[C@](C)(O)/C(C)=N/O,"[89.554319425972, 89.4965885979751, None, None, None, None, 99.8975502729681, None, 64.4068962510066, 99.9935591500111, None, None, 96.5020990740157, None, 98.0162782910095, None, 101.389766675017, None, None, 106.190210525025, 90.3343131130002, None, None, 84.5612303130226]"
C[C@@H]1NC(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.247700295011, None, None, None, 105.847590611034, None, 100.744059914007, None, None]"
CC[C@]1(C)COC(=O)N1,"[90.2602670510088, None, None, None, None, None, None, None, None, 99.3610300780029, None, None, 98.4969501850087, None, 100.959923009997, None, None, 94.8912834710163, None, 106.21029081301]"
CC1=C(C)C(=O)[C@H](O)C1,"[105.883986133049, None, 108.71718926803, None, None, None, None, None, None, 85.3587942520421, None, None, 89.1759314990356, None, None, None, 104.082407794032, 85.4792759800233, None]"
COC(=O)[C@]1(C)CO1,"[93.1888515540342, 99.8291517919625, None, None, None, None, None, None, 98.4354543030212, None, None, 99.3045542680385, None, None, 102.461552047022, None]"
COCOC(=O)C(C)C,"[83.7040530190109, 88.4411184600003, 94.3842561990123, 96.9062148699942, None, 90.9812748920076, 81.6251157019806, None, 96.8396989160194, None, None, 96.0816680440428, None, 87.7859990640135, None, None, None, None, None, None]"
C/C=C(\C)[C@H](C)C=O,"[100.794888143021, None, 98.8132147210306, None, None, None, None, 85.4510380750232, None, None, 105.944854506038, 86.7851222090436, None, None, None, 100.227620007027, None, None, 88.6594915920197]"
CCC[C@H](C)CCC(C)=O,"[88.2202352919873, 86.0208162470115, None, None, None, 82.064372002013, None, 84.7394428690007, None, 100.184949395027, None, None, 95.7836012690463, None, 95.7829737600122, None, None, 98.4643197170197, None, None, 95.8319194620313, None, 88.7322826360143, None, 95.0651034640412, None, None]"
CCC[C@@H]1ON1C,"[89.5524368989768, 87.347997781978, None, None, None, 68.3081197040375, None, 99.9176305610244, None, None, 97.1139203490048, None, 97.2551098740051, None, None, None, None, None]"
CCn1ncnc1N,"[None, 80.1692948219822, None, None, None, None, 114.084901253997, None, 100.204402174014, None, None, None, None, 115.853849124989, 88.661374119015, None]"
CCCn1cnc(N)n1,"[91.6878500259715, None, 81.9300850759953, None, None, None, 114.468936762026, None, None, 101.03145903603, None, None, 98.9606793360149, None, 92.158481775996, None, 116.517126137991, 95.8363120250202, None]"
CCCn1cnnc1N,"[89.997968289029, None, 72.3781430779276, None, None, None, None, 114.350337561004, None, 100.911604817012, None, None, 97.214321789001, None, 93.4411101720036, None, 116.729224180026, 86.6470702289998, None]"
COC1=C(C)C(=O)O[C@@H]1O,"[65.1385717449785, None, None, 113.973832160956, None, None, None, None, None, None, 96.841581442979, None, None, 88.2999289350001, None, None, None, None]"
CC1=CC=CC(=O)[C@]1(C)O,"[105.45539748599, None, None, None, None, None, None, None, None, None, 80.6706745130361, None, None, 111.26424829902, 108.60423764803, 112.732619359022, 101.414239526027, None, None, 108.744799664032]"
C#C[C@]1(C)CC1=C=C(C)C,"[None, None, None, None, None, None, None, None, None, None, 128.758571710046, 98.7429337130297, None, None, 98.3789784930212, None, 88.3212642410176, None, None, None, None, None]"
C=C(C(C)=O)[C@H](C)CC,"[None, 90.9768823290187, 83.5358806069718, None, None, None, None, 88.2572583229651, 107.918997820012, None, 95.0456506850189, None, None, None, 99.0140176009873, None, None, 96.0120145450046, None, 99.5480277599945, None, None]"
Cc1nonc1C(=O)O,"[117.038586116959, None, None, None, None, None, None, 112.208021834991, None, 93.2974106110098, None, None, 114.290096697014]"
CCC[C@](C)(O)C#CC=O,"[88.2390605619754, 90.1862209889817, None, None, None, None, None, 114.685427366979, None, 100.188086940019, None, None, 95.9404785190069, None, 98.8019195590234, None, 101.707286229036, None, None, 105.762249387035, 86.3872815030137]"
Cn1ccnc1C(O)O,"[86.0189337199806, None, None, None, None, 107.812948798994, 87.1992781489967, None, None, 94.4382219730187, None, None, 119.00645434102, 116.136228175025, None, None, None]"
O=C1C=CCCC=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 102.105754444029, 104.403064893007, 82.8274229460126, None, None, None, None, None]"
O=NC(=O)c1ccccc1,"[None, 28.5240491040009, None, None, None, None, None, None, None, None, 110.156067405035, 111.620045902013, 111.294368731015, None, None]"
O=C1CC=CC=CC=C1O,"[None, None, None, None, None, None, None, None, 115.511856719997, None, 87.0568336060353, None, 108.680166237016, 100.126591058032, 104.037854655037, 101.62884760402, 102.496065042042, 88.3639348530168]"
C=CC1OCC(C)CO1,"[None, 97.1691411409724, None, None, None, 91.0176704140227, None, None, None, 110.531317787015, None, 109.223589031, 80.9938416480049, None, None, 97.807317794002, None, None, None, None, None]"
CC(=O)N(C)CCC(=O)O,"[86.6840932598707, None, 91.8277845328679, 93.9123694308839, 90.0456589728729, 77.0687728528202, 94.7795868689059, None, 110.265881479901, 97.9472523008984, None, None, 90.348118310894, None, None, 92.1327539068826, None, 92.3617946918751, None, 112.885104045923]"
NC[C@@H]1C=CCCC1,"[87.3605479620176, None, None, None, None, None, None, None, 97.9033266710093, None, 90.5338609750314, None, None, 107.664856675012, 107.499194299002, 83.687110276018, None, 96.8798594920251, None, 95.8689424930092, None]"
NCC1=CCCC1,"[73.5534674349921, 97.3617864039854, None, None, None, None, None, 100.269663109992, None, 77.7345599019941, None, 113.114772339985, 84.2700661370086, None, 95.1554647599914, None, 85.8262884570032, None]"
C=C(C)CCCOC(C)=O,"[None, 98.7379136410067, 96.569870046023, 77.0505750920445, 88.2321579630285, 94.4871676750378, 102.075634011998, 94.5819215340126, None, 110.462919306045, None, 88.4009578840304, None, None, 86.5109007760226, None, 98.1053845690342, None, 96.4468782820481, None, 97.2450697300304, None, None]"
Cc1o[nH]c(=O)c1CCN,"[111.916230150014, None, None, None, None, None, None, None, 87.5908437650069, None, 90.6279873250078, None, None, 88.2629059039866, 88.6387837950006, None, 88.8628045080058, None, 96.7788305429948, None]"
CN(C)Cc1cc(=O)[nH]o1,"[None, None, None, None, None, None, None, None, None, None, 92.78473575802, None, None, None, None, None, 78.8057177650006, None, 121.691565351911, 89.6886063520253]"
CC1=C(C2CC2)C(=O)CC1,"[104.107508154004, None, 114.938941002981, None, None, None, None, None, None, None, None, 83.1405499370068, None, None, 102.004725494998, None, None, None, None, 91.8704551450098, None, 79.8298124530189, None]"
O=C1CCC=C1C1CC1,"[None, None, None, None, None, 116.572974438993, None, None, None, None, 91.3075795720398, None, 80.4811667950509, None, 111.065327946023, 104.177789162041, None, None, None, None]"
C=C[C@@H]1CC=NN1,"[None, None, None, None, None, None, None, 109.527930896016, None, 107.658581585027, None, 80.1310167730432, None, 110.366910429038, 88.6933770780412]"
CCOC(=O)C(C)(C)NC,"[90.2652871229961, None, 98.6613575429859, None, 84.5097745749741, 67.7333214600263, None, 74.1006552830017, 84.0127874470162, 101.483893025029, None, None, 96.1783044300128, None, None, None, None, None, None, None, 96.3471043510147, 91.8146068440082, None, None]"
C/C=C/C=C/C(=O)N(C)C,"[103.256605950012, None, 118.089036182946, None, 96.8861345820092, None, None, None, None, 80.4962270110128, None, None, 107.53433480302, 108.333153760036, 109.527930896016, 106.731750792013, 90.8061998810216, None, None, None, None, None]"
CC(=O)c1conc1C,"[None, None, None, None, None, None, None, 111.280563533014, None, 95.5683656820903, None, None, 116.163211062064, 93.1976366800477, None, None]"
CCc1nocc1C(C)=O,"[81.9972285389685, 109.249944408969, None, None, None, None, 106.717318084907, 87.2896394450183, None, None, 100.752217530986, None, None, None, None, 115.976213380001, 95.5583255380087, None, None]"
CN1CCC[C@@H]2CCN=C21,"[84.3773701760231, None, None, None, None, None, None, None, None, None, None, 92.642291215023, None, None, 89.3434764020406, None, 98.7956444690393, None, 99.0115075650293, None, None, 97.4527752090054, None, 86.9997302870368, None]"
CCC#C/C=C/CCCO,"[75.0820793589851, 119.204119675984, None, 137.489104427011, None, None, None, None, None, None, None, None, 83.5145453010256, None, 99.3578925330108, None, 77.7326773750345, None, None, None, 92.7715580690176, None, None]"
CC1(C)CCOC1(C)C,"[84.52608980904, None, None, None, None, None, 82.7282765240133, None, None, None, None, None, None, None, None, 96.6144231850175, None, 91.6094114010268, None, None, None, None, None, None, None]"
O=C(C1CCCC1)C1CC1,"[None, 80.7547607190022, None, None, None, None, 95.1642498860049, None, None, None, None, 84.7356778150458, None, None, None, None, None, None, None, None, 104.064210033042, None, None, None, None]"
Cc1ccc(C=C=O)cc1,"[103.232133099039, None, None, None, None, None, None, None, None, None, 88.4837890719996, None, None, 110.880212791026, 111.411085405006, None, None, None]"
C/C=C/CN(C)CC(=O)O,"[102.13963993005, None, 95.1234618010365, 66.1990619550476, 80.6512217340139, 76.6000236300406, 86.5265885010186, None, 109.450119780034, 87.1760603160553, None, None, 106.347715284055, 108.099092903057, 81.4142726780492, None, 94.0886994600451, None, None, 91.1450547410578, None, None]"
C=CCN(C)CC(=O)O,"[None, 94.1784332470326, 66.1218783480284, 80.6236113380123, 76.2084580140305, 86.2749573920119, None, 109.334658124005, 109.77893449606, None, 107.519902096057, 80.6418090990376, None, 94.1784332470326, None, None, None, None, None]"
C#CCN(C)CC(=O)O,"[None, 117.037331098997, 67.3637186589964, 81.534126897032, 76.542292802008, 86.2015388390189, None, 109.259357043981, 132.019108474018, 81.3672095030254, None, 94.1778057379985, None, None, 92.5726377160205, None, None]"
Cc1n[nH]c(=O)oc1=O,"[108.481873393018, None, None, None, None, None, None, None, None, 88.1298739960371, None, None, 106.274296731027]"
C=CC[C@H](/C=C/C)CC#N,"[None, 100.575887502003, None, None, None, 101.854750843985, None, None, None, 109.810937455015, None, 105.31609048802, 85.7961680250079, None, None, 106.646409568015, 106.306299690017, 87.1070343260156, None, None, 92.8192487530042, None]"
C[C@@H]1C=CC(C)(C)CC1=O,"[None, None, None, None, 72.9447837049951, None, None, None, None, None, 100.676288942035, None, None, None, 107.731372629022, 108.503836208034, None, None, None, None, None, None, 90.3136053160168, None]"
C=CN1C(=O)CC[C@@H]1O,"[None, 114.379202975038, None, None, None, None, None, None, None, 114.412460952026, None, 109.671002948047, 93.5892022960221, None, 98.8289024460266, None, None, 105.752209243025]"
C#CCCN1C=CCC1=O,"[None, 125.512467653002, 72.1271394779906, 82.9259418590136, None, None, None, None, None, None, 131.653270727014, 89.6515833210475, None, None, None, 116.124305504055, 116.646392992021, 73.5798228130326, None]"
C#CCCN1CC=CC1=O,"[None, 125.631694362986, 71.9231990529348, 97.295270449975, None, None, None, None, None, None, None, 89.5229439760155, None, 93.7140765869922, None, 73.7417201349805, None, 113.989519886023, 116.814565404025]"
O=C1CCC2=CCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 93.0338568309974, None, 86.552316370025, None, 112.06934234602, 82.7414542130157, None, 98.4360818120197, None, 91.4675943670282, None]"
CC(=O)/N=C(\C)OC(C)=O,"[None, None, 83.7824916440625, None, 99.5386151250183, None, 84.6233537040084, 92.5795403150387, None, 95.9737364960299, None, None, 93.902329287052, None, None, None, None, None]"
CN(C=O)c1ccccn1,"[90.7754519400279, 90.4384796070226, None, 110.711412870024, None, None, None, None, None, None, 94.4614398060315, None, None, 95.2797115420344, 111.174514512032, 110.533200314046, 113.609876941054, 105.981250028053]"
CCCCCNCCCN,"[89.354144054978, 87.4308289699828, 87.8230220949201, 80.5012470830002, 82.0141712819614, 82.320395673973, 80.550820293982, 80.9731338509859, 86.4757602720043, 100.110903333036, None, None, 97.1038802049588, None, 97.2331470589892, None, 97.414497159995, None, 90.6367724509856, None, 91.689105044004, 90.0174210680156, None, 97.4841506589975, None, 90.3186253879685, None, 97.9629400260014, None]"
CCO[C@@H]1CCN=N1,"[88.5120269769996, 87.2507338869738, None, None, None, None, None, None, 101.991547805996, None, None, None, None, None, 98.7404236770003, None, 85.722749472015, None]"
O=CC1=CCC=CC1,"[None, 99.2681587460234, None, None, None, None, None, None, 90.1046448190094, 109.109382393039, 72.1647900180382, None, 109.135110262009, 108.72722941204, 77.4854388290167, None]"
CC1=CCC(C=O)=CC1,"[102.197370758011, None, None, None, 99.5028471120372, None, None, None, None, 88.4530411310416, None, None, 109.099342249028, 76.8372220320125, None, 90.0619742070101, 109.101224776023, 72.9485487590213, None]"
C[C@H](C#N)NC(C)(C)C,"[None, None, None, None, 83.2999372230324, 81.2686905900244, None, None, 102.118304624033, None, None, None, 97.2381671310122, 99.8504870980156, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(=O)NC(N)=O,"[90.0456589729799, None, None, None, None, None, 107.29023380203, 106.439331598002, None, 100.568984903021, None, None, 97.4483826460165, None, None, 100.880856876018, None, None, 116.190821457994, 116.031434172005, None]"
COC(=O)[C@@H]1COC=N1,"[None, 101.298150360999, None, None, None, None, None, None, None, 98.5760163190231, None, None, None, 95.9793840770157, None, 112.46906557901]"
CN(C)CC1CC1,"[80.1140740299789, None, None, 89.3811269420169, None, None, None, 91.4456315520123, None, None, None, None, None, 89.6961364600063, None, 104.898169494006, None, None, None, None]"
C1=CONC1,"[None, None, None, None, None, 118.068955894997, 114.745668231005, 76.6928949620023, 77.9046148409928, None]"
N#CCCn1ccc(N)n1,"[None, None, None, 82.0016211020287, None, None, None, 110.711412870024, None, None, 93.7730624330216, None, None, None, 118.066445859003, 119.622040670035, 91.6043913290038, None]"
CN1CC=CC=C1CCO,"[58.3081362800309, None, None, None, None, None, 99.5825407550144, 68.4028735630123, 96.3301616080218, None, 88.3212642410176, None, None, 67.3919565640321, None, 111.194594800017, 109.482750247988, 113.441704529051, 82.999987921005, None, 93.6299903810261, None, 104.131981005014]"
NC1(CC(=O)O)CCC1,"[87.7703113390175, 78.2447247190258, 93.9280571560227, None, 109.998562646005, None, None, None, None, 97.3115856840408, None, 91.9532863330147, None, 109.560561364041, None, None, 96.3778522920441, None, None, None]"
CCCCOC(=O)[C@@H]1CO1,"[89.2807255020207, 88.6977696409944, 88.6858469700245, 96.1174360570238, 102.023550765022, None, None, None, None, None, 100.372574586017, None, None, 97.0084988370213, None, 98.1769205950319, None, 96.14943901605, None, None, 103.574125504031, None]"
CCC(O)(CC)CC(=O)O,"[None, 84.3597999239604, 96.8327963169655, None, None, 80.8438669969912, 94.7394262930073, None, 111.134981444954, None, None, None, None, None, 105.024926312007, None, None, None, None, None, 92.4333307180155, None, 109.382976317025]"
CCC[C@](C)(O)CC(=O)O,"[88.4775139820154, 88.6362737589713, None, None, None, None, 95.0870662790214, None, 111.262993280987, 100.541374507019, None, None, 96.1061408950167, None, 97.7433118760209, None, 99.7908737430234, None, None, 106.349597811015, 93.2377972560176, None, 109.888748571033]"
CCC(CC)CC(=O)O,"[None, 85.7240044899761, None, None, 82.8594259050032, 93.9770028580061, None, None, None, None, None, None, None, 95.5125173809816, None, None, None, None, None, 90.8225151150161, None, 111.572355217991]"
CCC#CC#CCCC,"[None, 125.789826630979, None, 162.886903693022, None, 126.417335631, 74.6177226989803, 91.4217862100368, 101.880478713027, None, None, None, None, None, None, 98.461809681026, None, 100.47674108004, None, None]"
O=C(O)[C@@H]1CCCNO1,"[None, 108.924894747005, None, None, None, None, None, None, None, 113.077121800008, None, 98.7146958080296, None, 96.2931385770083, None, 94.2330265300018, None, 88.2754560840262]"
CNCc1cc(=O)[nH]o1,"[None, None, None, None, None, None, None, None, None, 92.4308206820218, None, None, None, 75.2151112669702, None, 122.305896663, 88.8044461710104]"
CCC[C@]1(C)O[C@@H]1C#N,"[89.2681753220167, 87.09511165501, None, None, None, None, None, None, None, 100.52694180002, None, None, 96.4380931560347, None, 98.3312878090345, None, 99.2418033680186, None, None, None]"
CCCC[C@@H]1O[C@@H]1C#N,"[88.7027897130174, None, 87.1340172130188, None, None, None, None, None, None, 100.287233362019, None, None, 96.4261704850291, None, 98.0602039210412, None, 96.2504679650446, None, None, None]"
CCc1n[nH]c(=O)n1C,"[77.5230893690286, 110.117789355989, None, None, None, None, None, 78.8439958139753, None, 99.7086700640526, None, None, 85.2791006090293, None, 94.0215559970363, 94.0071232900371, None, None]"
CCn1c(C)n[nH]c1=O,"[85.0826902919901, None, None, 112.433925074992, None, None, None, None, None, 100.733392260998, None, None, None, None, 89.4896859990282, None, None, 94.0905819870404]"
CN(C)/N=C1/C=CCCC1,"[62.6981892440047, None, 56.671592808025, None, None, None, None, None, None, None, 93.1982641890461, None, None, None, None, None, 111.20777248902, 108.154313695024, 80.3945705530198, None, 97.6240851660366, None, 85.4522930930201, None]"
N#CC1(C#N)CC=CC1,"[None, None, None, None, None, None, None, None, None, 86.3533960169922, None, 113.798129641007, None, None, None]"
COC(=O)C1(C#N)CCC1,"[94.1859633550492, 101.640770275026, None, 82.2645473730426, None, None, None, None, None, None, 98.7975269960702, None, None, None, None, 99.5053571480309, None, None, None]"
C/C=C/CC[C@H](C)O,"[101.267402420005, None, 98.6481798539835, 74.8743738800101, None, None, None, 86.6596204090038, None, None, 107.100726084009, 105.951129596022, 82.1766961130148, None, 97.186083884001, None, None, 100.335551555004, None, None, 103.810696397005]"
COc1cocc1OC,"[61.5442001929933, 104.203517031012, None, None, None, None, None, None, None, 98.649434872016, None, None, 119.76511272203, None, None, None, None]"
CC(C)CCOCCC#N,"[87.0461659529909, None, 86.6175773060029, 86.3094703869961, 86.6941334040237, 87.0825614750417, 80.271578789045, None, None, None, None, None, 94.2913848670328, None, None, None, 98.2842246340464, None, 93.7316468390192, None, 94.5750189350301, None, None, None]"
CCCC[C@@H]1O[C@@H]1C=O,"[89.229897273042, 87.9937045430242, 86.2366793430372, None, None, None, None, None, None, 100.291625925043, None, None, 96.9231576130584, None, 97.2946429410479, None, 95.4221560850671, None, None, None, 88.9707360560543]"
CO[C@H](C)COCCC#N,"[85.1837192410204, None, None, None, 87.0285957009996, 85.5746573480321, 80.1962777089854, None, None, 95.1134216570262, None, None, None, 100.626088222019, None, None, 94.0479113750054, None, 94.7814693960082, None, 93.086567587007, None]"
C/C=C(/C)CC#N,"[101.035224090021, None, 101.479500461969, 90.7378013999803, None, None, 85.6681561890101, None, None, 105.74028657202, 87.1296246499942, None, None, 79.5712787449939, None]"
CCOC1(N)CC1,"[86.9752574360273, None, 90.3901614140019, 97.0047337830308, None, None, None, None, None, None, 93.1624961760294, None, 96.3063162660107, None, None, None, None, None]"
COC1(N)CC1,"[None, 90.3782387429963, 97.1835738480073, None, None, None, 94.9841548030315, None, None, 96.4380931560347, None, None, None, None, None]"
CCCC1=CC(=O)CC1=O,"[90.094604674999, 74.9302221809761, 108.779940168014, None, None, None, None, None, None, None, 100.312333722027, None, None, 97.5858071170262, None, 83.2566391020347, None, 114.622048958032, 93.2710552330406, None]"
O=C1NC(=O)[C@H](CO)N1,"[None, None, None, None, None, None, 96.8829970370171, None, None, 121.46064204003, None, 95.142914580023, None, 103.870937260995, 107.696859634038]"
CN1N=C2CN=CN=C2N1,"[51.8617363229697, None, None, None, None, None, None, None, None, None, None, None, None, None, 59.7275616380141, None, 103.811951415037, 61.7675933970357]"
CC(=O)[C@H](C#N)/C(N)=N/N,"[88.6739242989833, None, None, None, None, None, 107.682426927003, None, 71.291297490032, 94.8071972650146, None, None, None, 81.6458234990353, None, 82.9322169490334, None]"
C[C@@H]1CCCc2cc[nH]c21,"[None, None, None, None, None, None, None, None, None, None, None, 99.7626358380234, None, None, None, 97.8901489820069, None, 97.3737090750267, None, 88.1907423690261, None, 117.280804591025, 117.68241035101, 91.6150589820126]"
CC(C)/C=N\NCCO,"[69.6572640540199, None, 91.3853906880217, None, 60.2000759149983, 75.2916673650266, None, 97.8807363469236, None, None, None, 80.4661065790175, None, None, None, 99.7300053700344, 84.4332184770248, 90.5426461010449, None, 92.0449026470331, None, 104.576257377034]"
C1CCCNNCC1,"[None, None, None, None, None, None, None, None, 99.090573699008, None, None, None, 94.5844315700063, None, 94.2700495610153, None, 81.6659037870203, None, None, None, None, None]"
COC(C(=O)O)=C(C)C,"[59.8047452450333, None, 100.60789046103, None, 107.192342397992, None, None, None, 96.564849974, None, None, 102.921516144002, 83.6350270290425, None, None, None, None, None]"
C[C@]1(O)C=CCCCC1,"[None, None, None, None, None, None, None, None, None, 101.578019375006, None, None, 104.926407399006, 105.61290224502, 104.462050739001, 83.073406473998, None, 95.5715032270111, None, 94.4771275310275, None, 98.1474276719994, None]"
O=C(O)n1ccnc1,"[None, 113.205761145005, 92.6184458730118, None, None, None, None, None, 114.696722529021, 120.718298893014, None, 116.879826340003]"
C=COc1ccccc1O,"[None, 73.694656960028, 81.8114858749738, None, None, None, None, None, 113.677020403992, None, 113.068964182993, None, 107.74643284502, 111.567962655002, 112.039849423023, 111.623810956004, 113.425389295021, 88.8282915130216]"
COC(C)(O)OC,"[None, 93.6368929800087, 90.4748751289664, 104.503466333003, None, None, None, None, None, 102.552540852006, None, None, 109.991660046987, None, None, None]"
COC(O)OC,"[None, 94.607649403019, 104.596965174017, None, None, None, None, None, 95.989424221026, 110.023663006013, None, None, None]"
CCOC(=O)/C=C/O,"[None, 94.7212285319819, None, None, 108.144901059977, None, 114.170242477995, 101.425534688034, None, None, 95.6035061860016, None, 113.581639036019, 108.761742406989, 86.3784963770002]"
Nc1cccc(N=C=O)c1,"[106.525927840034, None, None, None, None, 108.724719376047, None, None, None, None, 94.1721581570484, None, None, None, 113.604856869031, 113.558421203042]"
CC(=O)C[C@H](C)CC(=O)O,"[82.5544565309528, None, 82.2695674449586, None, None, None, 93.542766629961, None, 108.792490347982, 94.741936329001, None, None, 90.6279873250078, None, None, 100.958667992, None, None, 91.3916657780059, None, 111.169494440009]"
CC(=C=O)C(C)C,"[89.4426228240043, None, None, None, None, None, 89.1244757610228, None, None, 86.3966941380256, None, None, None, None, None, None]"
CC(C)(C)C=C=O,"[77.5845852510161, None, None, None, None, None, 100.910349799015, None, None, None, None, None, None, None, None, None]"
C=CCN(C)CC(=C)CC,"[None, 91.9463837339608, 66.9639954259711, 81.1814668390306, 69.2098501370081, 90.4679725299838, None, 98.1618603789629, 77.850649067022, 109.631469881004, None, 107.86314951901, 78.2202518680163, None, 91.8528848930185, None, None, 83.9136410250168, None, 110.297884438998, None, 86.0772920570116, None, 100.257740439022, None, None]"
C=CCN(C)CC(=C)C,"[None, 91.8622975279591, 66.8159033019883, 81.0534550029971, 69.0987810440031, 89.9891831629798, None, 99.9546535920023, 109.647157606001, None, 107.219952794029, 78.1336556260209, None, 91.8773577440281, None, None, 82.8481307430317, None, 110.500569846022, None, 88.8132312970239, None, None]"
OCC[C@@H]1C[C@@H]1CCO,"[96.7612602910035, 85.1347735390013, None, None, None, None, 85.1033980890092, 96.7449450569733, None, 103.227113027016, 92.7552428350232, None, 94.1363901439961, None, None, 106.311947271003, None, None, 94.3635484019933, None, 92.7332800200073, None, 103.267273603021]"
O=C1C[C@@H]2C[C@@H]2CC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, 88.5860730390267, None, None, None, None, None, 88.5710128230291, None]"
CC1(C2(C)CC2)CC1,"[94.0949745500649, 100.880229367055, None, None, None, None, None, None, None, 97.8568910050195, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ncc(CC#N)[nH]1,"[110.381343136002, None, None, None, 102.655452328032, None, None, None, None, 90.0726418600188, None, None, 115.707639528002, 76.8466346670244, None, 91.7091853320246]"
Cc1cn2cccc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 116.782562445034, 119.113758380034, 75.2050711230312]"
Cc1c[nH]c2cccn12,"[None, None, None, None, None, None, None, None, None, None, 86.0917247640108, None, None, 118.595435946023, 74.858686155014, None, 116.671493352029, None]"
CCCC1=CCCCC1=O,"[89.3585366179669, 76.516564932966, 103.178794833995, None, None, None, None, None, None, None, 99.6666269610161, None, None, 97.2557373830035, None, 86.6338925400331, None, 106.810189417029, 80.7258953050037, None, 97.2162043160319, None, 90.6794430630206, None]"
Nc1cc1=O,"[101.503973313014, None, None, None, None, None, None, 100.386379784]"
CC(C)N1CCCNCC1,"[79.8436176510197, None, 76.212223068021, None, None, None, None, None, None, None, None, None, None, 90.2772097940374, None, None, None, 87.0442834260314, None, 95.5445203400435, None, 88.2014100220348, None, 93.2660351610176, 88.8784922330375, None, 86.650835283026, None]"
CC(=O)C1OCCCO1,"[None, None, None, None, None, None, None, None, None, 92.6366436340372, None, None, 81.4042325340389, None, None, 100.082665428036, None, None, None]"
CC(=O)NCCCC(N)=O,"[89.8856441780629, None, 101.876713659036, 102.485397389033, 87.566370914033, None, 91.6156864910467, None, None, 97.4734830060601, None, None, 108.067089944066, 92.0988684210395, None, 97.5876896440571, None, 94.2631469620684, None, 115.959270637044, None]"
C=C[C@@H]1CC1=C=C(C)C,"[None, None, None, None, None, None, None, None, None, 109.25810202602, None, 104.059817470018, None, 96.5259444160269, None, None, None, None, None, None, None]"
CCNCCC(OC)OC,"[82.6579955160124, 82.5644966749988, 82.6736832410441, 81.6414309359394, 87.5349954640409, 88.709692312, None, None, None, 100.527569309054, None, None, 90.4183993190376, None, 92.8675669460249, 90.2251265469905, None, 98.1028745330405, None, 94.4137491220092, None, None, None, None, None, None]"
CNCCC(OC)OC,"[82.2739600079832, 82.6222275030313, 81.415527695939, 87.3341925840485, 88.4913191800163, None, None, None, 91.537247865995, None, None, 92.6661365570341, 89.9370999160043, None, 97.8612835680441, None, 94.1646280490318, None, None, None, None, None, None]"
O=C=C1CC1,"[None, None, None, None, None, 99.1602271979927, None, None, None]"
O=C1C2(CC2)C(=O)C12CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.992416373041, None, None, None, None, None, None, None]"
OC1C[C@@H]2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 101.950759721028, None, 95.951773681014, None, None, 96.6790566120327, None, 96.8729568930425, None, 96.8867620910433, None, 96.6508187070326, None, None, 95.9743640050283, None]"
O=C=C1CCC1,"[None, None, None, None, None, None, 87.9391112600193, None, None, None, None, None]"
CCC(CC)[C@H](C)N,"[None, 84.0993836889759, None, None, None, None, None, None, None, None, None, None, 94.0755217710071, None, None, None, None, None, None, 99.7362804600186, None, None, 98.4279241950046, None]"
CCOC(=N)C(C)(C)O,"[90.0877020760165, None, 103.43481850599, None, 95.6097812759858, None, None, 90.0776619320061, 101.322623212008, None, None, 96.2015222630256, None, 97.7985326680242, None, None, None, None, None, None, None]"
N#CCOCCOCC#N,"[None, None, 76.3157620530449, 87.7690563210206, 87.414513736024, None, None, None, None, 85.8997070100319, None, 93.4235399200123, None, None, None, None, None]"
C=C1C(=C)C(=O)N(C)C1=O,"[None, None, None, None, None, None, None, None, None, None, 111.020774807028, None, None, None, 93.4787607120156, None, None]"
C#C/C=C/O,"[None, 139.653382967987, None, 113.703375781997, 123.161191429999, None, 108.044499619998, 78.6130725019876]"
CC1=CCN2N=C(C)[C@H]12,"[106.519652750014, None, None, None, None, None, 102.008490548989, None, None, None, 87.2833643550341, None, None, 111.725467414032, 81.7882680420324, None, 84.0253376270201, None, None, None]"
O=C(O)[C@]1(O)CCOC1=O,"[None, 110.868917629019, None, None, None, None, None, None, None, None, None, 106.657704730022, 100.75284504002, None, 98.1894707750002, None]"
CN1C(=O)CC[C@H]1C(N)=O,"[94.5354858679872, None, None, None, None, None, None, None, None, None, 91.5228151589601, None, None, 93.4888008559902, None, 96.1983847180335, None, None, 113.941201693003, None]"
CCNCC(C)=O,"[82.076922182017, 84.0152974830098, 78.0370192400152, 76.5943760490192, 84.830431673985, None, 100.532589381041, None, None, 90.088957094049, None, 94.305817574032, 72.4961147700578, None, 95.0920863510444, None, None]"
CNCCCC(C)=O,"[84.0027473029702, 83.9443889659748, 81.7443424120006, 84.1665271520204, 84.7908986069778, 85.2326649430039, None, 91.5240701770283, None, None, 92.3479894940169, 88.9224178629979, None, 96.957670608007, None, 91.0283380669958, None, 94.92203141201, None, None]"
CCCC(=O)CCN(C)C,"[89.3478689649582, 82.7012936369744, None, None, 83.2873870429928, 74.6923962700058, 79.0623689460303, 79.7840042959919, None, 100.109648315003, None, None, 97.505485965015, None, 90.1648856829999, None, 89.7745750849866, None, 89.7777126300144, None, 91.5723883700133, None, None, None, None, None]"
C[C@@H]1CCC(=O)C1(C)C,"[None, None, None, None, None, None, 75.9392566530324, None, None, 99.6986299200066, None, None, None, 96.8666818030227, None, 89.6402881590046, None, None, None, None, None, None, None]"
C=C(C)CC(=C)C(=C)C,"[None, None, 85.7196119270229, None, None, 106.738653390996, None, 90.4372245890257, 110.10963173901, None, 88.7460878340151, None, None, 82.657368007014, None, 110.27905916901, None, 110.488647175016, None, 88.8496268190034, None, None]"
CC(=O)/C=C(/C)NCC#N,"[None, None, None, None, 106.190838033988, 106.604366464978, None, None, None, None, None, None, 119.274400684021, 92.110163583011, None, None, 97.1101552950143, 79.4915851020168, None]"
C=C(O)CC(C)(C)C,"[None, 109.327755525022, None, 74.3121258160028, 85.7842453540024, None, None, 111.859754340014, None, 83.5810612550004, 88.8044461710104, None, 101.141900620001, None, None, None, None, None, None, None, None]"
C=CN1N=CCC1=O,"[None, 105.328640667989, None, None, None, None, None, None, 112.659828315028, None, None, 110.79800911202, 77.3304441060156, None]"
CC(=O)[C@H](C(=O)O)C(C)C,"[86.7662969389841, None, None, None, None, 109.617037174005, None, 87.8619276530002, None, 95.0450231760205, None, None, None, 111.257345700002, 94.7833519230034, None, None, None, None, None, None]"
O=C(CCCCO)NO,"[None, 93.8609136930138, None, 92.817366226009, 89.8956843220019, 96.9256676489807, 83.4022211899525, 73.9751534829975, 92.6648815390016, None, 97.7483319480082, None, 97.6811884849994, None, 93.6833286459985, None, 102.976109427007, 85.4271927330121, 80.6976574000036]"
Cc1ccc(C#N)nc1C,"[None, None, None, None, None, None, None, None, 100.948627848025, None, 89.5398867190441, None, None, 111.170749458042, 113.698983219044, 91.5698783340196, None, None]"
CCc1cccc(C#N)n1,"[80.5577228930003, 99.4394687029832, None, None, None, None, None, None, None, None, 100.40583256304, None, None, None, None, 112.298383131048, 111.151924188018, 113.964419526051]"
CO[C@]12CC[C@H](CC1=O)C2,"[81.5247142619844, None, None, None, None, None, None, None, None, None, None, 95.2809665600312, None, None, 96.9005672890084, None, 97.7564895650233, None, None, 92.7414376370223, None, 103.360144935001, None]"
C#C[C@H]1CNC[C@@H](C#C)N1,"[None, None, None, None, None, None, None, None, None, None, 131.660173326032, None, 93.2472098910295, None, 99.2524710210273, 93.2459548730327, None, None, 131.453722865018, 101.707913738034]"
C[C@](O)(/C=C/CO)CO,"[None, None, None, None, 98.2748119990345, 83.3658256680088, None, 100.770415292012, 103.241545734015, None, None, 107.553160073044, 107.470956394037, 108.488148483037, 81.7079468900211, None, 105.184941107031, 95.6788072660255, None, 105.292872655043]"
CC1(C)C(=O)CC[C@@H]1O,"[78.385286734992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.5486718450219, None, 97.4019469800267, None, None, 103.386500313005]"
C=C1C(C)=CC(=O)C[C@@H]1C,"[None, None, 100.623578186026, None, None, None, None, None, None, None, 109.572484035011, None, 87.5651158960362, None, None, 111.790100841012, 91.1186993630173, None, None, 100.346219208012, None, None]"
CCc1[nH]c(=O)oc1CC,"[74.6829836349583, 107.763375587977, None, None, None, None, None, 112.551896766979, 74.1320307330652, None, 100.082037919037, None, None, 83.7373109960339, None, 83.4982300670312, 82.7747121900387, None, 101.109897661046, None, None]"
CCn1c(C)c(C)[nH]c1=O,"[83.1989082740378, None, None, 106.111144390975, None, 105.788604765005, None, None, None, None, 100.503723967007, None, None, None, None, 84.0579680950091, None, None, 84.0554580590154, None, None, 81.6326458100329]"
O=C1C=CO/C1=C/O,"[None, None, None, None, None, None, 119.782055464988, None, 119.592547747002, 114.657189462014, None, 87.0160455209956]"
C=C1C(=C)C(C)(C)C1(C)C,"[None, None, None, None, None, None, None, None, None, None, 109.223589031, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#Cc1cc[nH]c1C#N,"[None, None, None, None, None, None, None, None, None, 120.121537834022, 119.384842267992, 100.222599935004]"
CCCC[C@]1(C)CNC1=O,"[89.2223671650254, 87.0762863849862, 87.5927262920021, None, None, None, None, None, None, None, 100.159849035019, None, None, 97.0166564540007, None, 96.8535041140203, None, 97.9936879670308, None, 99.5794032100223, None, None, 97.2362846040169, None, 108.665733530017]"
C1CCN2CN2C1,"[None, None, None, None, None, None, None, None, 95.9561662440386, None, None, None, 90.28411239302, None, 103.329396994043, None, None, None]"
O=c1cn[nH]c2cncn12,"[None, None, None, None, None, None, None, None, None, None, None, 112.361134030997, 85.1360285569981, 116.931909587014, 118.040090480998]"
CCC[C@H](O)C(C)(C)O,"[88.8628045079701, 87.7251306909889, None, None, None, 85.6549785000077, None, 97.9390946839903, 100.056310049995, None, None, 96.5548098300253, None, 97.3266459000028, None, None, 104.233637463007, None, None, None, None, None, None, 104.455775649017]"
N#Cc1ccc(C#N)[nH]1,"[None, None, None, None, None, None, None, None, None, 119.642120957984, None, 99.4896694229992]"
C=C1CCC(=C)C1,"[None, None, None, None, None, None, None, 110.060058528028, None, None, None, None, None, None, None, 75.0544689630191, None]"
O=NC1=C(NO)CNC1=O,"[None, 65.0846059710434, None, 104.005224187013, 39.0743579210093, None, None, None, None, None, 65.0657807010196, 74.7896601650099, 77.0449275110231, None, 106.451254269044]"
COC(OC)[C@@H]1C[C@@H]1C,"[None, 86.8052024969929, None, None, None, None, None, None, None, None, None, None, 92.1942497890127, None, None, None, None, 107.247563189995, None, None, 97.7232315880003, None, None]"
C[C@@H]1CN(C)CCO1,"[None, None, None, 81.369719539019, None, None, None, None, 101.500208259024, None, None, None, 91.8409622220129, None, 92.7213573490017, None, None, 91.8993205590083, None, 95.6794347750239, None]"
CC1(C)COCCN1,"[82.1183377760194, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.3194939550131, None, 95.7170853150002, None, 90.454794841017, None, 94.4796375670212]"
C=C[C@@H]1OC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, 110.026800551005, None, 107.178537199991, None, None, None, None, None, None, None, None, None]"
Cc1ccc(C=O)c(N)c1,"[102.896415783994, None, None, None, 106.178287854055, None, None, 112.046752022042, None, None, 89.8693289439971, None, None, 112.704381454022, 111.048385203065, None, 99.1552071260232, None, 112.209276853059]"
NCc1cncc(N)c1,"[75.872740699022, 94.8630455660163, None, None, None, None, 106.727985738023, None, None, 99.2154479900495, None, 78.2729626240259, None, 106.060316162032, 105.496185571029, 92.9623208050354, None, 111.529057097029]"
C[C@H]1C=C[C@@H](C)O1,"[None, None, None, None, None, None, None, 101.540996343992, None, None, None, 114.135101974013, 114.138867028003, None, 101.518406020014, None, None]"
C1CO[C@@H]2OO[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, 94.8159823909924, None, 94.8046872289852, None, None, None]"
Cc1cc(O)c[nH]c1=O,"[None, None, None, 111.19522230898, None, None, None, None, None, 86.0710169669917, None, None, 109.836665324021, 76.2900341840029, 113.18568085702, 86.8817585950137]"
OC1(c2ccncn2)CC1,"[None, 106.230998609993, None, None, None, None, None, None, None, None, None, 90.4146342650114, 112.856866141029, 106.160717602028, 107.204265069033, None, None, None, None]"
CC(=O)OCOCCO,"[94.9734871500584, None, 97.6774234310089, 94.4997178550418, 89.0617248610386, 86.7242538360546, 86.6627579540315, 97.4885432220221, 97.2576199100344, None, None, 96.5466522130459, None, 96.9702207880466, None, 94.3654309290598, None, 107.95664836006]"
C=COCCn1ccnn1,"[None, 102.968579319062, 68.2968245420304, 84.7488555040126, None, None, None, None, None, None, 115.113388505039, None, 109.069849326031, 96.8911546540322, None, 94.4921877470608, None, 120.299122881038, 117.967926946038]"
C=Cc1ccc(CO)o1,"[None, 124.743141618982, None, None, None, 106.715435558019, 77.2444753730187, None, None, 111.497681647037, None, 102.697495431033, 118.296741662028, 118.452363894027, 77.4609659780071, None, 103.596088319011]"
CCOc1ccn[nH]1,"[None, 59.7457593989682, 108.146156078009, None, None, None, None, None, 101.659595545014, None, None, 95.8689424930092, None, 119.338406602002, 114.622048957996, 96.0534301390071]"
NNC(=O)C1CCOCC1,"[80.0914837060003, 80.9373658380048, None, None, None, None, None, None, None, None, 83.3520204700079, None, 79.1765755839917, 89.3535165460153, None, None, None, None, None, None, None, None]"
NNC(=O)[C@@H]1CCCO1,"[84.1608795709989, 84.9377357129994, None, None, None, None, None, None, None, 87.7590161770103, None, 84.2230029620204, None, 97.5914546980119, None, 97.6579706520224, None, 93.7994178110264, None]"
NNC(=O)[C@@H]1CCCOC1,"[87.3310550390207, 82.7094512539895, None, None, None, None, None, None, None, None, 83.6551073169918, None, 80.7440930659934, None, 98.2635168369916, None, 97.4082220700109, None, 97.8826188739902, None, 93.9418623539878, None]"
NNC(=O)[C@@H]1CCOC1,"[None, 83.2704443000356, None, None, None, None, None, None, None, 84.4081181170168, None, 81.3320689990427, None, 96.471351133022, None, 92.8217587890336, None, 92.4471359160163, None]"
NNC(=O)[C@@H]1CCCCO1,"[84.5066370300177, 84.2273955250094, None, None, None, None, None, None, None, None, 81.7863855150371, None, 84.0717732930099, None, 97.6504405440414, None, 96.3471043510147, None, 99.8479770620219, None, 93.8552661120281, None]"
C=CCC[C@](C)(N)C(=O)O,"[None, None, 75.5740464150271, None, None, None, None, None, 110.916608313006, 109.541108585019, None, 106.158835075033, 83.6588723710179, None, 98.1041295510373, None, 101.131232967028, None, None, 100.21193228203, None, None]"
CC[C@@H]1N=CC=N[C@@H]1C,"[90.5765315869951, None, None, None, None, None, None, None, None, 100.273428164018, None, None, 97.8581460230163, None, None, 100.311078703994, 100.429677905016, None, 101.232261915987, None, None]"
CCC(=O)n1cccc1,"[86.6715430800094, 89.4263075899742, None, 87.5067575589695, None, None, None, None, None, 100.816850958001, None, None, 91.6809474270246, None, 117.021643374001, 117.424504152019, None, None]"
CC(=O)/C(CC(C)C)=N/O,"[None, None, None, None, 74.8819039879911, 88.3532671999724, None, None, 64.0078005269798, 94.6879705549946, None, None, 87.9780168179924, None, 94.9741146590212, None, None, None, None, None, None, 80.1209766289972]"
Cc1coc(C(=O)O)c1,"[111.028932423972, None, None, None, 111.769393044029, None, 108.70714912402, None, None, 91.6050188380023, None, None, 118.278543901038, 111.476346341019, None]"
Cc1c#cc(C)cc1,"[101.807060159998, None, None, None, None, None, None, None, 88.9261829170241, None, None, None, None, None, 109.649040133031, None]"
Cc1cnn2nnnc2n1,"[103.52831734704, None, None, None, None, None, None, None, None, None, None, 90.299800118016, None, None, 110.291609349014]"
Cc1cnc2nnnn2n1,"[106.674647472979, None, None, None, None, None, None, None, None, None, None, 90.7007783690024, None, None, 106.719200612009]"
CC(C)/C=C/CC(=O)O,"[74.097517737974, None, 98.0771466639985, None, 96.0264472520039, 80.5376426049796, None, 111.637616154005, None, None, None, 81.5429120230098, None, None, None, 106.721083139005, 108.397159678018, 79.6139493569932, None, None]"
CC1=C(O)C(C)(C)CCC1,"[100.210049755, None, 109.737518901986, None, 73.9751534830332, None, None, None, None, None, 85.2176047270419, None, None, 76.1394320240264, None, None, None, None, None, None, 97.7100538990335, None, 96.6206982750017, None, 82.5739093100463, None]"
CCC(CC)CCCC#N,"[None, 84.2041776919966, None, None, 85.8997070099962, 88.7109473300325, 82.8330705270341, None, None, None, None, None, None, None, 94.0673641540276, None, None, None, None, None, 96.369694675029, None, 97.7910025600432, None, None, None]"
CC(=O)CC[C@H](C)C=O,"[85.7597725030285, None, 84.5675054029711, 84.7450904500221, None, None, None, None, 95.000470037026, None, None, 89.8228932780073, None, 98.1317399470033, None, None, 100.344964190016, None, None, 88.4084879920114]"
CN1CC(C)(C)C(C)(C)C1,"[76.7343105560226, None, None, 82.0311140250613, None, None, None, None, None, None, 88.8872773590153, None, None, 87.9472688770344, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(/C=N/N(C)C)CC,"[None, 70.7704650199916, 90.2885049560089, None, 57.7847937739611, 71.2341941709622, None, None, None, None, None, None, None, None, 80.1002688320138, 97.9698426250197, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](O)C(C)(C)C#N,"[84.7174800539848, None, None, None, None, 78.2516273179727, None, None, None, None, None, None, 92.0756505879911, None, None, None, None, 102.844960046017, None, None, None, None, None, None]"
CCCC[C@H](C#N)C(C)C,"[88.8075837160025, 87.6284943049831, None, None, None, None, None, 88.9732460920123, None, 100.255857912027, None, None, 96.5309644880142, None, 97.1421582540049, None, None, None, None, 96.2027772810224, None, None, None, None, None, None]"
C=C[C@H](C)CN,"[None, None, None, None, 87.1930030589947, 109.387996388995, None, 105.971209883989, None, 100.277820727007, None, None, 89.0096416139917, None, 97.9924329489983, None]"
CCC(=O)CC(C)(C)O,"[84.6258637400377, 86.0986273629934, None, 87.054323570006, 81.1168334119798, 87.0781689119815, None, 98.26414434599, 100.481133643029, None, None, 89.3102184250176, None, 93.9600601150132, None, None, None, None, None, None, None, 107.16724203802]"
CC(C)C(=O)C[C@H](C)O,"[78.6864910550163, None, 84.0316127170043, None, 86.2680547929936, None, None, None, None, None, None, 85.104653107006, None, None, None, 93.6306178899889, None, None, 101.492678151007, None, None, 107.805418691013]"
CC(C)CC(=O)C[C@H](C)O,"[90.6361449419872, None, 81.0528274939987, 86.967727327975, None, 86.6307549949696, None, None, None, None, None, None, 97.2067916809844, None, None, None, 90.0682492969942, None, 94.0786593159991, None, None, 101.466950282001, None, None, 107.977983666006]"
COC/C=C/C(C)=O,"[86.341473346058, 68.672074924046, 97.1352556549866, None, 97.403829507022, None, None, 95.7898763590304, None, None, 75.8765057530482, None, 110.340555051033, 108.271030369051, 94.4670873870529, None, None]"
O=C(O)[C@@H]1CCNC1,"[None, None, None, None, None, None, None, None, 111.005087081996, None, 96.3665571300012, None, 89.6892338609881, None, 90.6763055179928, 88.3469921099883, None]"
CC(C)(O)C1CCC1,"[85.6593710629966, None, 96.8484840419973, 85.616700451033, None, None, None, None, None, None, None, None, None, None, 105.659337911046, 97.8380657350314, None, None, 98.7805842530416, None, None, None]"
C=Cc1c(C)noc1C,"[None, None, None, None, None, None, None, 112.775917479984, None, None, None, 102.742676079026, 93.1806939370191, None, None, 87.900833211009, None, None]"
Cc1noc(C)c1[C@H](C)O,"[109.606369520996, None, None, None, 111.933172892972, None, None, None, None, None, 92.7646554699994, None, None, 89.5047462150258, None, None, None, 101.367803860001, None, None, 105.435317198005]"
OC[C@H](O)C1CCCCC1,"[95.9781290590189, None, None, None, None, None, None, None, None, None, 102.295262162014, 93.0062464350315, None, None, 102.726360845031, 94.0221835060347, None, None, None, None, 97.3065656120178, None, None, None, None, None]"
N#CCc1cc(C#N)co1,"[None, None, 101.411729489998, None, None, None, None, None, None, None, 79.6792102930068, None, 120.41897710002, 119.873671779006]"
CCCNN=O,"[90.1617481379722, 80.093993741994, 68.1976781199953, 48.4537349439777, None, 100.427167869022, None, None, 97.6585981610208, None, None, None, 81.6872390930021]"
CC(C)c1coc(CO)c1,"[78.2315470299878, None, 106.278689294016, None, None, None, 106.49894495303, 79.8818956999944, None, None, None, None, None, 85.7804803000119, None, None, None, 117.905803555016, 79.8994659520214, None, 103.604245936026, 117.768379084007]"
N#Cc1coc(CO)c1,"[None, None, None, None, None, 107.664856675012, 80.4347311289898, None, None, 119.273773175022, 80.4177883860325, None, 103.815716469028, 120.197466423009]"
CO[C@@H]1C=C[C@H](OC)C1,"[84.40686309902, None, None, None, None, None, 84.4432586209994, None, None, 95.1749175390136, None, None, None, 112.213669416013, 112.218061979037, None, 95.1667599219272, None, None, 99.7400455140448, None]"
C1CNNCCNN1,"[None, None, None, None, None, None, None, None, 92.8255238430241, None, None, None, 84.3748601400294, None, None, None, None, None, None, None]"
Cc1[nH]c(=O)oc(=O)c1C,"[106.446234196985, None, None, None, None, None, None, None, 109.325872997991, None, 89.0328594470045, None, None, 96.9168825230029, None, None, None]"
CN1CCN(C)C(=O)C1=O,"[94.3610383659996, None, None, None, None, None, None, None, None, None, 91.8748477080344, None, None, 90.5476661729966, None, None, None, None, None, None]"
C=Cc1cc(C)co1,"[None, 124.393619105973, None, None, 110.136614626013, None, None, None, 111.36088468499, None, None, None, 90.5671189520188, None, None, 117.768379084007]"
NN1CCN(N)C(=O)C1=O,"[79.5122928990002, None, None, None, None, None, None, None, None, None, 82.4101294609604, None, 91.1764301910143, None, None, None, None, None]"
COC/C=C/C(=O)OC,"[87.0449109349941, 69.6961696120287, 99.546772741962, None, 107.522412132015, None, None, 95.5934660420269, None, None, None, 76.0139302240222, None, 109.247434373047, 112.60021496, None, None, None]"
O=NNc1cnccn1,"[None, 38.4970496410044, 81.8353312169849, None, None, None, None, None, None, None, 107.408205494018, 108.56156703603, 107.915232766022]"
CN1CCN2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 91.7035377510389, None, None, 91.8051942090319, None, 93.509508653045, None, 90.2364217090334, None, 98.7485812940511, None, 98.961306845049, None, None, 93.1681437570508, None]"
CC(=O)Nc1ccoc1,"[88.9312029890114, None, 83.9092484619922, 115.718934690009, None, None, None, None, None, 96.9903010760673, None, None, 92.4377232810401, None, 117.898273447035, 118.602966054075]"
ON1CCN(O)CC1,"[69.5913756090079, None, None, None, None, None, None, None, 72.3291973760155, 94.8592805120258, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1CC1=C(C)C,"[93.9205270479703, 99.9941866590095, None, None, None, None, None, None, None, None, 98.0827942450199, None, None, None, 95.3838780360211, None, 88.5477949900163, None, None, None, None, None]"
CC[C@](C)(C#N)C(=O)O,"[91.7976641009796, None, None, None, None, None, None, 110.152929859972, 100.914742361968, None, None, 98.7109307539678, None, 101.662105581007, None, None, 114.431286222014]"
CC(C)(C)C(=O)OCC#N,"[78.3269283980323, None, None, 92.2199776580548, None, 100.114040878028, 81.288770878045, None, None, 101.677165797041, None, None, None, None, None, None, None, None, 88.7981710810619, None]"
CCOC(=O)OCC#N,"[None, 97.2042816449907, 105.644277695012, None, 103.190089996002, 81.1381687179616, None, None, 101.781959800026, None, None, 97.2381671310478, None, 89.2951582090199, None]"
CC(C)CC(=O)COO,"[88.4649638020115, None, 81.3188913100047, 89.407482319986, None, 82.5971271429877, 65.0758208449943, 44.5537665089793, None, None, None, 95.0945963870024, None, None, None, None, None, 87.9190309719987, None, None]"
CC1=CC[C@H](N)CC1,"[101.12182033198, None, None, None, None, None, None, None, 88.1104212170148, None, None, 108.309935927024, 83.7981793690229, None, None, 99.4218984510276, None, 97.8179854470107, None, 85.0550798960242, None]"
CC1=CC[C@H](N=C=O)CC1,"[101.511503421031, None, None, None, None, None, None, None, None, None, 88.4825340540028, None, None, 107.801653637023, 84.5951157990084, None, None, 98.5703687380016, None, 85.2012894930117, None]"
C=C[C@H](O)CC(=C)O,"[None, None, None, None, None, None, 112.091305161001, 109.659080277042, None, 108.039479548029, None, 106.057806126038, 87.8506324910287, None, 113.370796012016, None, 85.6449383560331]"
N#Cc1cncc(N)n1,"[None, None, None, None, None, None, 110.301649493025, None, None, 110.149792315016, 105.803664981038, 99.5122597470135, None]"
COc1nc(=O)ccn1C,"[86.2561321220237, 105.74028657202, None, None, None, None, None, None, 82.2676849180347, None, 99.0397454700293, None, None, 115.292228570016, 111.254208155045, 94.1947484810271, None, None]"
CN1CC2CCC1(C)CC2,"[None, None, None, None, None, None, 92.1296163619976, None, None, None, None, 89.5624770430227, None, None, 89.2098169850214, None, 101.630102621981, None, None, None, None, 100.793633125024, None, None, None, None, None, None]"
CC12CCC(CC1)C(=O)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.371938789022, None, None, None, None, None]"
CC12CCC(CC1)C(=O)O2,"[95.5156549259737, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.322365578005, None, None, None, None]"
CC12CCC(CC1)CN2,"[92.2544906530033, None, None, None, None, None, None, None, None, None, 100.962433046026, None, None, None, None, None, None, 101.444359958022, None, None, None, None, 89.9596902400186, None, None]"
C=CCN1C=CC=CC1,"[None, None, 48.8741659739863, None, None, None, None, None, None, 109.437569599995, None, 105.942971979007, 74.4959859530023, None, 106.457529358992, 113.879078301981, 109.544873639009, 110.760986081006, 66.6809888670079, None]"
C=CCN1C[C@@H]2C=C[C@@H]21,"[None, 91.3759780530455, 65.0394253230148, None, None, None, None, None, None, None, 109.625822300019, None, 106.823367106032, 73.5384072190301, None, 92.5337321580117, None, None, 109.72810626701, 106.584286177029, None]"
CC1=CC(C)(C)O[C@H](O)C1,"[101.23728198801, None, None, 68.6494846000317, None, None, None, None, None, None, 88.3764850330208, None, None, 110.237016066009, None, None, None, None, None, None, None, 103.865917189043, 87.7979217350191, None]"
CCN(CC)C(=O)[C@@H]1CN1,"[82.561359129971, 90.5194282679609, None, None, 95.9310658839593, None, None, None, None, None, 100.60161537101, None, None, 91.6131764550173, None, None, None, None, None, None, None, 103.232760608001, None, 96.4249154669966]"
C/C=C(\C)CCCO,"[100.483643678986, None, 97.7941401049996, 95.4328237379688, None, 85.6461933739942, 95.3286572439821, 85.0538248779917, None, None, 106.126204607008, 86.9639622739845, None, None, 83.7159756900165, None, 96.2021497719883, None, 93.0777824609935, None, 103.813206432998]"
O=CC1=COCCO1,"[None, 102.097596827049, None, None, None, None, None, None, 90.6085345460213, 114.381713011032, 95.7936414130209, None, 95.3443449690139, None]"
Cc1cnc2n1CCC2,"[111.917485168011, None, None, None, None, None, None, None, None, None, 87.1440573570291, None, None, 115.212534927003, None, None, 96.2667831990035, None, 87.5393880269941, None]"
CCCC[C@H](C)ON=O,"[89.3798719239844, 87.7765864290016, None, None, None, None, 40.3896167850059, None, 100.168634161033, None, None, 97.1616110330271, None, 97.5167811270221, None, 98.1436626180089, None, None, 101.69536355803, None, None]"
COC(=O)n1cnnn1,"[97.6473029990136, 105.109012518008, None, 104.803415634995, None, None, None, None, None, None, None, None, 120.824975422994]"
OCC[C@H](O)C1CC1,"[97.480385605007, 89.8065780440128, None, None, None, None, None, None, 104.657833547042, 92.0831806960435, None, 99.7187102080273, None, None, 105.422139509038, 106.921258510034, None, None, None, None]"
COO/N=C/C=C/C(C)=O,"[69.3598247880218, 15.3275348339677, 39.7702654020358, None, None, None, None, 85.4177800980002, None, 98.5270706170039, None, None, 105.862023318033, 109.054789110034, 108.821983271051, 94.6697727940405, None, None]"
CC(=O)CCn1ccnc1,"[None, None, 83.9437614570121, 78.0200764969866, 83.2553840840379, None, None, None, None, None, 94.4633223330267, None, None, 91.6640046840317, None, None, None, 117.934668969015, 114.573103256012, 115.422122933009]"
CCc1nnc(NN)n1N,"[None, None, None, None, None, 93.6343829440151, 51.8096530760299, None, 51.0196192450627, None, 98.5458958870278, None, None, None, None, 69.9860787700458, 80.7616633180204, None, 84.9233030060359, None]"
CN1C=CC(C)(C)C=C1,"[67.0782020640395, None, None, None, None, None, None, None, None, None, None, None, 109.902553769033, 111.462541143019, 100.718959554034, None, None, None, None, None, None, None]"
COC(C)(OC)C(C)C,"[None, 89.4043447750653, 87.2965420440365, None, None, 83.7806091170673, 88.045787790071, None, None, None, None, 100.511254075059, None, None, None, None, None, 94.5869416060713, None, None, None, None, None, None]"
N[C@@H]1C=CC=C(C(=O)O)C1,"[None, None, None, None, None, 107.904565112977, None, 110.474841977015, None, None, 106.837172304032, None, None, 111.564197601012, 111.235382885021, 112.783447588001, 112.789095169022, 77.8688468280118, None]"
CC(C)(C)[C@H](O)CO,"[85.2232523080276, None, None, None, None, None, 96.0214271800165, 99.8799800210125, None, None, None, None, None, None, None, None, None, 103.210797793021, 92.4822764200346, None, 102.862530298044]"
CC1=C[C@H](C)C(C)=C1C,"[106.358382936993, None, None, None, None, 106.952633959991, None, 106.183307926007, None, 86.4895654700051, None, None, 114.545492860011, None, 100.369437041025, None, None, 80.7478581200196, None, None, 85.665018644018, None, None]"
C#C/C(C)=C\CCCC=O,"[None, 136.448694504999, 94.0604615549737, None, 103.860269607986, 72.3881832220092, 84.1188364679981, 85.5577146050393, None, 127.186034156021, 88.8031911530136, None, None, 107.508606934014, 90.7936497010176, None, 98.5640936480175, None, 89.085570203014, None, 88.8025636440152]"
COC(=O)C(=O)N(C)C,"[94.1953759899898, 97.0423843230071, None, 80.9179130589826, None, 93.6500706690111, 93.4498952979458, None, 98.421021596022, None, None, 92.1409115240047, None, None, None, None, None]"
CCCC/C=C\C(C)(C)C,"[89.2512325789882, 87.8995781929765, 74.4652380120086, 94.4030814690005, None, 91.3082070810026, 72.1070591900413, None, None, 100.134121166013, None, None, 97.0812898810159, None, 97.452147700007, None, 88.5264596840345, None, None, 104.222342301035, 98.740423677036, None, None, None, None, None, None, None, None]"
CC(=O)c1cc(C)ccn1,"[89.3127284610112, None, 93.9788853850013, None, None, 103.378342696026, None, None, None, None, 94.0679916630261, None, None, None, 90.9291916450321, None, None, 112.366781612018, 106.385365824032]"
NC1CCCCCCCC1,"[84.7984287150301, None, None, None, None, None, None, None, None, None, 99.6559593080074, None, 85.0657475490329, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1ccn(C)c1=N,"[60.2345889100538, None, None, None, None, None, None, None, None, None, None, 107.660464112023, None, None, None, None, 101.434947322939]"
C=CCN(C)C(=O)C(=C)C,"[None, 92.0361175210196, None, 89.2217396559913, 89.6026376190284, None, 90.7396839270112, None, 97.4295573760283, 109.612017102018, None, 107.17728218203, 78.0520794560128, None, 91.7531109620207, None, None, 109.779562005023, None, 88.4662188200083, None, None]"
O=C1N=CCN1,"[None, None, None, None, None, None, 106.97334175701, 75.0507039090286, None, 107.651678986009]"
CC(=O)C1=COCCO1,"[87.5105226129956, None, 101.970840009013, None, None, None, None, None, None, 94.7933920670138, None, None, 114.364770268003, 95.6442942710056, None, 95.391408144002, None]"
N#CC1=COCCO1,"[None, None, None, None, None, None, None, None, 114.088666308023, 96.0816680440428, None, 96.0007193830332, None]"
CCC(=O)CNC(C)(C)C,"[84.5166771739924, 85.4610782189979, None, 76.3483925209982, 77.1233661360034, 81.7757178619214, 80.4686166150112, None, None, 100.427167869022, None, None, 89.4564280220051, None, 72.0731737040198, None, 95.2439435290177, 99.645919163997, None, None, None, None, None, None, None, None]"
CC(=O)[C@H](C)NC(C)(C)C,"[84.4338459859875, None, None, None, None, 81.6458234990353, None, None, None, 94.6377698350143, None, None, None, 101.357763716027, None, None, 96.1199460930175, 99.8379369180116, None, None, None, None, None, None, None, None]"
Nc1ncc(CO)[nH]1,"[None, None, None, None, None, None, None, None, 84.2399457050133, None, 117.138360048028, None, None, None, 77.617215719005]"
C/C=C/C(=O)OCCOC,"[104.20414454001, None, 107.178537199991, None, 99.561832958031, 94.6785579199827, 84.7701908099944, 85.649330919022, 85.0193118830075, 85.3625593060326, None, None, 108.096582867027, 112.622177775016, 99.0397454700293, None, 95.1335019450111, None, 96.1105334580056, None, None]"
c1nnc2n1CCCC2,"[None, None, None, None, None, None, None, None, None, None, 117.056156369021, 92.1070260380189, None, 98.25849676504, None, 97.8204954830401, None, 88.1110487260133, None]"
CCO[C@@H]1C[C@H](O)CO1,"[88.5954856740029, 87.924051043986, None, None, None, None, None, None, None, 101.225986826003, None, None, 94.5812940250142, None, None, 102.019785711032, None, None, 107.361769828028, 93.892289143006, None]"
CCC1=C(C)CCC(=O)O1,"[76.655871930971, 103.178167324961, None, 103.207660247993, None, None, None, None, None, None, 100.902819690998, None, None, 84.8655721780033, None, 85.7685576290063, None, None, 82.7671820820221, None, 91.2203558210104, None]"
COCc1cc(C)co1,"[84.2794787720205, 69.0648955580173, 105.171135908994, None, None, 109.830390234002, None, None, None, 95.7264979500478, None, None, 81.595622779055, None, 117.846817709058, 90.3079577350311, None, None, 118.13045177702]"
C#CC[C@@H]1CO1,"[None, 122.113878909021, None, None, None, None, 131.773752455031, 86.7970448800492, None, None, 103.446741177032, None]"
CO[C@]1(C)CC(C)(C)CO1,"[83.1888681299918, None, None, None, None, 84.8329417099786, None, None, None, None, 94.5863140970372, None, None, 101.064089504019, None, None, 97.4584227900268, None, None, None, None, None, None, None, 93.0351118490299, None]"
C/C=C/c1cc(C)co1,"[103.505727023025, None, 125.122784564022, None, None, 109.996052610047, None, None, None, 81.0045093010493, None, None, 108.51952393303, None, None, 90.4102417020225, None, None, 117.778419228053]"
C=C1CCC[C@H](OC)C1,"[None, None, None, None, None, None, 84.3886653379946, None, None, 110.312944654996, None, 85.9517902570074, None, 97.7062888450074, None, 98.4423569020038, None, None, 94.7030307709922, None, None, 87.3348200930112, None]"
COc1ncnnc1OC,"[78.4204272390103, 105.202511359022, None, None, None, None, None, 104.741919753008, 76.669049620009, None, None, None, None, 109.482750248023, None, None, None]"
CN(C)c1ncn[nH]c1=O,"[None, None, 104.729997082038, None, None, None, None, None, None, None, 89.7695550130706, None, None, None, None, None, 109.72245868606, 97.4220272680473]"
COc1cnncn1,"[80.2847564780474, 106.736143355038, None, None, None, None, None, None, None, None, None, 108.550271874023, 108.35386155702]"
CC1=CC(=O)CCN1,"[102.393781074979, None, None, None, None, None, None, None, 90.3801212699916, None, None, 114.58816347201, None, None, None, None, 91.0496733730133]"
CC/C(C)=C/[C@H](C)CC,"[75.8658381000038, 95.3663077839584, 97.5048584559452, None, None, None, None, None, 99.7030224829956, None, None, 85.5771673839901, None, 87.0593436419933, None, None, 106.237901209012, None, None, None, None, 97.4791305870102, None, 99.7475756219901, None, None]"
CCC/C=C(\C)C(C)C,"[89.4965885979751, 72.1076866989684, 97.7175840070145, None, 96.8315412990044, 93.4455027349926, 74.9772853559643, None, 100.072625284025, None, None, 96.9570430990085, None, 82.4709978340208, None, 104.434440342999, 86.6859757870086, None, None, 83.9795294699931, None, None, None, None, None, None]"
CC/C(C)=C/C(C)(C)C,"[None, None, 92.9867936559736, None, 91.9564238780068, 71.5692839769722, None, None, 99.7017674649987, None, None, None, None, 86.6476977379982, None, None, 104.482131027022, 98.6073917690152, None, None, None, None, None, None, None, None]"
C/C=C(/CC)C(CC)CC,"[99.6120336779756, None, 94.0755217709714, None, 93.4800157299768, 72.8142618329679, None, None, None, 85.4353503500272, None, None, 104.164611473003, 84.1338966839957, None, 99.749458149021, None, None, 89.3974421760114, None, None, None, None, None, None, None, None, None, None]"
c1cn2c(n1)CCC2,"[None, None, None, None, None, None, None, None, None, 115.175511896025, 119.200982131028, 88.1424241760411, None, 96.3238865180376, None, None, None]"
CC=C=C=CC,"[None, None, None, None, None, 77.604665539001, None, None, None, None, None, None, None]"
Cn1cnnc1CO,"[88.1210888700236, None, None, None, None, None, 85.5269666640099, None, 94.9094812320417, None, None, 117.229348853012, 81.8710992300373, None, 104.569982287014]"
CCC[C@@H]1CC(=O)CCN1,"[88.0639855509894, 88.0112747949798, None, None, None, None, None, None, None, None, 100.771670310044, None, None, 96.0264472520395, None, 98.5245605810103, None, None, 91.3841356700249, None, 90.7396839270112, None, 91.0954815300403, None, 95.0751436080158]"
O=C1OC[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 94.9075987050108, None, None, 111.031442460001, 111.73048748602, None]"
C[C@]12CC[C@@H]1C(=O)OC2,"[None, None, None, None, None, None, None, None, None, None, 98.9813871329983, None, None, 102.364915661016, None, 101.524053600999, None, None, 97.9434872470149, None]"
CC(=O)NCN(C)N=O,"[91.6169415090078, None, 101.18708126803, 91.876730234994, 67.371248767013, 75.8765057530125, None, None, 97.3065656120178, None, None, 109.882473481013, 85.5840699830084, None, 91.2862442660224, None, None]"
CNCNC(C)=O,"[83.1135670499679, 79.3422379600015, 92.2312728199906, 97.4000644529958, 89.0956103469174, None, 91.8390796949464, None, None, None, 90.860165655028, None, 106.269276659004, 97.3530012780076, None, None]"
CCC[C@](C)(O)C=C(C)C,"[88.1010085820029, 88.5603451700203, None, None, None, None, None, 95.580915862023, None, 100.107765788044, None, None, 95.9593037890307, None, 98.2264938060138, None, 100.863914133061, None, None, 105.638630114062, 106.082906486046, 87.9441313320423, None, None, None, None, None]"
CC(=O)OCC[C@@H]1CO1,"[94.914501304029, None, 101.057814413999, 94.4965803100141, 86.920036644024, None, None, None, None, 97.1980065550422, None, None, 96.7976558130186, None, 97.4458726100228, None, None, 103.085923502015, None]"
CCCCCNCCC#N,"[89.3271611680105, 86.5824368019846, 87.9642116199916, 81.6031528869647, None, 84.1226015220243, 75.5614962350231, None, None, 100.149181382011, None, None, 97.1095277859802, None, 96.2115624070002, None, 97.4295573760283, None, 91.3985683769885, None, 92.7138272410207, 90.971234748033, None, 92.036745029911, None]"
CO[C@@H]1C=C(C)CCO1,"[84.4194132789883, None, None, None, 101.444359958022, None, None, None, None, 95.8287819170392, None, None, None, 111.294996240013, 88.5415199000322, None, None, 87.1428023390323, None, 96.8898996360354, None]"
CCCO[C@@H]1CCC(=O)O1,"[None, 87.1691577169658, 88.6042707999808, None, None, None, None, None, None, None, 100.060075103986, None, None, 98.1386425459859, None, 95.0820462069984, None, None, 99.4269185230149, None, 94.1389001799897, None]"
c1ccc2c(c1)COCN2,"[None, None, None, None, None, None, None, None, None, None, None, 112.022906680031, 110.98375177605, 111.836536507037, 110.728983122051, 81.5109090640192, None, 89.4187774820289, None, 86.4933305240313]"
Cc1cnc2n1CCCC2,"[111.61565333906, None, None, None, None, None, None, None, None, None, None, 86.8566582350414, None, None, 115.201239765067, 90.8030623360652, None, 98.0056106380721, None, 97.7615096370463, None, 85.8959419560414, None]"
COC1=CCC(CO)=CC1,"[62.426477847013, 102.279574437018, None, None, None, 97.9685876070229, 83.2635417010173, None, None, None, 97.1383932000501, None, None, 109.513498189017, 75.4899602090254, None, 82.216856689056, None, 103.094081119066, 109.060436690984, 77.1992947250614, None]"
NC1=NC(=O)NOC1,"[None, None, None, None, None, None, None, None, 106.621936717041, None, 90.9153864470669, None, None]"
CN(C)C1=NC(=O)NOC1,"[87.0756588759521, None, None, None, None, None, None, None, None, None, 90.5727665330046, None, None, None, None, None, 90.9844124369997, 84.6986547839966, None]"
CCN1CCNCC1=O,"[83.0847016360051, 93.2133244049724, None, None, None, None, None, None, None, 100.603497897969, None, None, 92.1848371540365, None, 89.5731446960315, None, 92.2808460310081, None, 93.3821243259742, 80.2389483210203, None]"
CCN1CCN[C@H](O)[C@@H]1O,"[82.0838247809995, 81.9702456519653, None, None, None, None, None, None, None, None, 99.3164769390084, None, None, 92.1823271180072, None, 89.7275119099984, None, 90.0770344230077, None, 94.647809978989, None, None, None, None]"
C[C@@H]1CN(C)C(=O)C(=O)N1,"[None, None, None, 94.9226589209728, None, None, None, None, None, None, 101.709168755996, None, None, None, 90.900326230998, None, 91.1883528620198, None, None, 106.804541836008]"
CN1CCNC(=O)C1=O,"[94.8429652780313, None, None, None, None, None, None, None, None, 91.8497473480264, None, None, 91.0038652160576, None, 91.1224644170078, None, 107.681799418004]"
CN1CCNCC1=O,"[93.4160098120313, None, None, None, None, None, None, None, 92.4571760600266, None, None, 90.2364217090334, None, 92.5682451530316, None, 93.3821243260456, 80.4912069390255, None]"
CC(C)N1CCNCC1=O,"[82.3655763220016, None, 91.2410636179937, None, None, None, None, None, None, None, None, None, None, 93.7881226490193, None, None, None, 89.5348666470211, None, 91.6420418690158, None, 93.2603875799962, 79.9389990189929, None]"
C=CCC(C#N)C#N,"[None, None, 63.4788104399956, None, None, None, None, 109.839802869014, None, 107.354867229009, 87.4157687540209, None, 84.9521684199986]"
NCC[C@H](O)C=O,"[87.234418653015, 82.6868609300108, None, None, None, None, 97.5763944820143, None, 89.5204339400219, None, 97.3122131930036, None, None, 106.881097933993, 87.0493034980187]"
NC/C=C/CO,"[73.0087896230118, 93.0966077310174, None, 97.4326949210204, 81.2749656800085, 99.2894940520409, None, 76.1651598930328, None, 108.117918173045, 108.049519692039, 80.5476827490256, None, 102.766521421037]"
C=C(C)[C@@H]1C[C@@H]1C(=O)O,"[None, 97.9008166350156, None, None, None, None, None, 108.225222211988, None, 109.595701868023, None, 87.3963159750343, None, None, None, 106.015763023002, None, None, 110.011112826009]"
CCC[C@H](C)NC=O,"[88.6958871140348, 88.1455617209975, None, None, None, 99.8818625480434, None, 100.12721856703, None, None, 96.5999904780183, None, 97.758999601017, None, None, 100.595967790024, None, None, 108.36013664704, 93.1637511940262]"
CCC[C@H](C)[C@H](O)CCC,"[88.2177252559579, 85.6731762609618, None, None, None, None, None, 87.049303497983, 88.1330115409578, 99.3560100060156, None, None, 96.1657542500088, None, 95.3368148609972, None, None, 98.6531999260065, None, None, None, 102.621566842011, 96.8635442579949, None, 95.9379684830132, None, 100.035602253012, None, None]"
C=C(C)C(=O)n1ccnn1,"[None, 97.7815899249599, 98.6111568230057, None, None, None, None, None, None, None, 111.262365771989, None, 88.4141355729971, None, None, 120.604092255017, 118.859617234998]"
CCC(CC)NC=O,"[None, 83.1869856029966, None, None, None, 100.802418251002, None, None, None, None, None, None, 93.5182937790228, None, None, None, None, None, 109.851098031021, 93.1844589910452]"
CN/C(C)=C(/C)C(C)=O,"[None, None, 98.7623864919805, None, None, None, 83.7417035589515, None, 86.6790731879903, None, None, 91.0546934450006, 89.3284161860073, None, None, 86.3069603510024, None, None, 95.3343048250035, None, None]"
OC/C=C/[C@H](O)CCCO,"[80.279108897026, 97.571374410027, None, None, None, None, 91.0408882470354, 87.0047503590242, 96.5177867990118, 102.584543811033, 78.689628600044, None, 107.929037964022, 108.063952399038, None, 103.802538780025, 95.8356845160218, None, 96.4707236240236, None, 91.760013561039, None, 104.294505836032]"
C/C(=N/N)c1ccccn1,"[94.6904805910239, None, 62.4678934410511, 100.494938841029, None, None, None, None, None, None, 86.8234002580183, None, None, 85.6675286800474, None, None, 110.370675483029, 112.514873736037, 105.809940071022]"
N#CCCNC=O,"[None, None, 77.8067234369903, None, None, None, 94.4658323690204, None, None, None, 111.883599681954, 96.4914314210783]"
C=CCOC(=O)CN,"[None, None, None, None, None, 87.6203366880037, 84.6923796940125, 110.345575123021, None, 107.797261073998, 82.7489843209967, None, 80.213220452014, None, 101.939464559021, None]"
Nc1ccc(C(=O)O)nn1,"[114.6458942999, None, None, None, 107.876327207977, None, 114.604478705969, None, None, None, 100.704526847, None, 111.653931387999, 113.636859827986, 114.883092702015]"
CC(C)(C)n1nnnc1N,"[82.8675835220183, None, None, 79.5323731870208, None, None, None, None, 113.493787776027, None, 98.8100771760385, None, None, None, None, None, None, None, None, 91.167017555931, None]"
CC(C)(C)n1nnc(N)n1,"[80.8131190560332, None, None, 85.2144671819785, None, None, None, 116.458767801031, None, None, 102.230001226036, None, None, None, None, None, None, None, None, 97.3617864039854, None]"
O=C1C[C@@H]2C(=O)OC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 95.119696747046, None, None, 96.5579473750531, None, None]"
CCn1cnnc1C,"[85.264040393103, 87.122722051083, None, None, None, None, 112.435807602129, None, 100.708919410095, None, None, 91.9012030861105, None, 116.784444972137, 91.3483676571152, None, None]"
CCC1=N[C@H](C)CC1,"[79.924566311958, 98.1618603789629, None, None, None, None, None, None, 100.177419287011, None, None, 86.4462673490074, None, None, 101.11805527799, None, None, 96.5215518530023, None, 87.9334636789979, None]"
C[C@@H]1CC(C#N)=C(N)O1,"[None, None, None, None, None, None, 118.59418092799, None, None, 102.158465200003, None, None, None, 87.1246045780069, None, 88.0539454070148, None]"
CC[C@@H]1CC(C#N)=C(N)O1,"[91.4355914079663, None, None, None, None, None, None, None, None, None, 100.542629525016, None, None, 98.2515941659861, None, None, 87.0593436419933, None, 87.9949595609853, None]"
C[C@@H]1OC(N)=C(C#N)[C@@H]1C,"[None, None, None, 118.555902879016, None, None, None, None, None, None, 101.33203584702, None, None, None, 88.5201845940504, None, None, 100.554552196021, None, None]"
C=C[C@H](C)[C@H](C)C(=O)O,"[None, None, None, None, None, None, None, 110.708275324997, 109.633979917034, None, 105.946109524035, None, 100.542629525016, None, None, None, 100.28660585302, None, None, 112.678026076017]"
COC(=O)CN1C[C@@H]1C,"[None, 101.019536364989, None, 88.043277754006, 74.719379157009, None, None, None, None, 98.3099525030171, None, None, 84.0567130770123, None, 104.933309998024, None, None, 99.572500611004, None, None]"
OC1(C2CC2)CCCC1,"[92.064355425984, 91.8648075639884, None, None, None, None, None, None, None, None, 103.106631299034, 104.18594677902, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(=O)C1CC1,"[None, 94.9653295330077, None, None, None, None, None, 108.278560477032, None, None, 102.757736295023, None, None, None, None]"
O=CC=C(C1CC1)C1CC1,"[None, 96.1425364168891, None, 103.875329823984, None, None, None, None, None, None, None, 85.3161236400072, 104.571237305011, 89.2568801600096, None, None, None, None, None, None, None, None, None]"
NCCC(N)CCN,"[None, None, 80.1849825469782, 82.9786526150232, None, None, None, None, None, None, None, None, None, 89.1583612470086, 97.140903236008, None, None, None, None, None, None, None]"
O=c1c(O)c[nH]cc1O,"[None, None, 129.145744762996, None, None, None, None, None, None, 88.6889845150166, 115.228850160998, 83.7787265900007, None, None]"
COC(=O)C/C=N/N(C)C,"[None, 101.330153319989, None, 77.1145810100256, 88.2710635210016, None, 59.9754276929947, 72.5048998959642, None, 98.2823421070154, None, None, 75.9323540540142, None, 100.72084208103, 90.7352913640223, None, None, None, None, None]"
CC#CC(=O)CCCC,"[127.63407558196, None, 116.120540449994, None, None, None, 87.6673998629919, 89.3070808799898, 89.5838123490045, None, None, 89.2650377770246, None, 97.7533520199956, None, 97.0693672100103, None, 99.6572143260042, None, None]"
C=C1CCO[C@H](C(C)C)C1,"[None, None, None, None, None, None, 87.9937045429885, None, None, None, 110.417738658017, None, 86.6251074139839, None, 95.2420610019867, None, None, 95.8852577270036, None, None, None, None, None, None, 85.9003345189946, None]"
CC1=CCO[C@H](C(C)C)C1,"[100.988788423995, None, None, None, None, None, 88.5584626429894, None, None, None, 88.2497282150198, None, None, 110.218190796021, 79.0931168870241, None, None, 96.6759190670049, None, None, None, None, None, None, 86.8817585950137, None]"
CC1=C[C@H](C(C)C)OCC1,"[100.902819690998, None, None, None, 89.2593901960032, None, None, None, None, None, 87.9980971060131, None, None, 109.295752565996, None, 96.3263965539956, None, None, None, None, None, None, 94.8504953860123, None, None, None]"
CCC[C@@H]1C=C(C)CCO1,"[88.9117502099892, 89.3522615279828, None, None, None, 100.762257675032, None, None, None, None, 99.9113554710403, None, None, 96.8528766050218, None, 98.7912519060147, None, None, 109.719321141032, 87.994959561021, None, None, 86.643305175045, None, 94.8266500440368, None]"
C=C1CCO[C@H](CCC)C1,"[None, None, None, None, None, None, 89.0027390149735, 89.2261322190159, None, None, 110.426523783995, None, 86.5560814240155, None, 95.3769754370028, None, None, 98.6061367510183, None, 97.1584734879994, None, 100.895289583017, None, None, 86.9840425620051, None]"
CCC[C@@H]1CC(C)=CCO1,"[89.2029143860031, 89.0334869558959, None, None, None, 101.069109576006, None, None, None, None, 100.112785860031, None, None, 97.1296080740366, None, 98.6255895300049, None, None, 87.2657941030071, None, 88.195134932015, None, None, 110.196227981005, 79.0015005730057, None]"
O=c1[nH]c2cnccc2o1,"[None, None, None, None, None, None, None, None, None, None, None, 94.6233371280151, 106.994677062991, 106.752458588997, 115.330506618991]"
CC(C)(C)OC(=O)CCO,"[90.9197790099845, None, None, 93.4429926989632, 103.492549333987, None, 94.561841245992, 85.7873828989945, 97.8920315090021, 102.154700146012, None, None, None, None, None, None, None, None, 96.6125406580223, None, 96.8666818030227, None, 106.764381260002]"
C[C@H](O)C(=O)OC(C)(C)C,"[None, None, None, None, 101.995312859987, None, 88.3865251769955, None, None, 101.516523493018, None, None, None, 108.232752320005, 102.272044329001, None, None, None, None, None, None, None, None]"
On1ccnc2nncc1-2,"[None, None, None, None, None, None, None, None, None, None, None, 77.3091088000338, 117.732611071025, 109.035336331011, 115.127821212039]"
CCCC#CCC(=O)O,"[None, 78.479413085004, 126.019494925006, None, 118.683914715014, 81.7556375740077, None, 111.026422388014, 100.920389943025, None, None, 98.4298067220355, None, 88.7598930320159, None, 83.2095759270466, None, 112.868161303037]"
CC[C@H](C)[C@H](O)CC(=O)O,"[86.7204887819928, None, None, None, None, None, 93.4417376810021, None, 110.640504353025, 99.3026717410433, None, None, 94.1031321670444, None, None, 98.9198912510466, None, None, None, 104.135118550042, 92.1089085650142, None, 108.546506820033]"
NC(=O)[C@H](CO)NC=O,"[109.592564323031, None, None, None, 101.552291505999, None, 105.992545190025, None, 120.851958310033, None, None, 99.8668023320458, None, 108.252205099027, 115.617278232016, 102.240668879045]"
C[C@@H](O)[C@H](NC=O)C(N)=O,"[None, None, None, None, 106.630721843019, None, None, 109.519145770003, None, 101.086679827891, None, None, None, 112.403177133998, None, 115.473578671022, 100.164869107007, 118.560295442005, None]"
O[C@@H]1OCc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 103.933688161015, None, 82.8142452570102, None, 111.473836305026, 111.234127867024, 111.460031107025, 111.851596723035]"
CC(C)OC(=O)C#N,"[89.5505543720172, None, 100.754100057981, None, None, None, None, None, None, None, 97.4653253890094, None, None, None]"
CC(C)COC(=O)C#N,"[88.8464892740113, None, None, 100.504978984968, None, None, None, None, None, None, None, 95.4842794760173, None, None, None, 97.2130667710399, None]"
CN1C[C@H](CO)CC1=O,"[95.9254183030449, None, None, None, None, None, None, None, None, 91.9626989680266, None, None, 91.8164893710391, None, None, 93.8878965800171, None, None, 95.2031554440136, None]"
COC(=O)[C@@H]1C=CC(=O)C1,"[93.4448752259941, 100.705781864996, None, None, None, None, None, None, None, None, 98.5873114809945, None, None, None, 112.87882895601, 115.487383868987, 92.6460562690135, None]"
CC[C@]1(C)C(=O)CC1(C)C,"[88.0464152989981, None, None, None, None, None, None, 87.6021389269784, None, None, 98.862160423014, None, None, 95.9404785190069, None, 98.6431597820319, None, None, 93.7617672710145, None, None, None, None, None, None, None]"
CC(C)[C@H](NC=O)C(N)=O,"[87.6203366880037, None, None, None, 98.5590735759945, None, None, 103.220210428033, None, None, None, None, 95.482396949022, None, None, None, None, 109.564326418031, 95.1234618010365, 115.362509578017, None]"
COCC(O)(O)COC,"[85.1209683409648, 86.8240277670167, 83.9017183539755, 99.3993081270133, None, None, None, None, 95.755990873009, None, None, 95.0331005049793, None, 102.617174279022, None, None, None, None, None, None]"
CC[C@H](N)c1ccco1,"[90.4930728900274, None, None, None, None, None, None, None, None, 100.176164269014, None, None, 98.4166290330331, None, None, 100.941725249007, None, 118.318704477008, 118.136099358006, 117.716923346029]"
CC1=NO[C@@H]2CC[C@H](O)[C@H]12,"[106.098594211007, None, None, None, None, None, None, None, None, None, None, 87.8468674370025, None, None, None, 96.8509940780266, None, 96.6872142290121, None, None, 102.856882717023, None]"
C#C[C@@H]1COC(C)(C)O1,"[None, None, None, None, None, 87.2940320079715, None, None, None, 131.442427703011, None, 94.2669120160232, None, None, None, None, None, None, None]"
CCCC[C@H](O)OO,"[89.4181499729948, 86.2228741450007, 90.094604674999, None, None, None, 43.4349179620219, 99.6346240020256, None, None, 97.1760437400263, None, 95.6938674820232, None, 98.7899968880179, None, None, 103.501961969035, None]"
CCOC(=O)CN(C)CC,"[90.1592381020142, None, 98.4756148789912, None, 84.1803323499855, 74.0523370900167, 80.8840275730325, 80.9913316119756, 81.7066918720243, 101.466322773038, None, None, 96.1274762010342, None, 80.7246402870069, None, 92.0361175209839, None, None, 90.4780126740298, None, 99.4369586670252, None, None]"
O=C1CC[C@H](C2CC2)C1,"[None, None, None, None, None, None, None, None, None, None, 89.7231193470095, None, 97.3341760080195, None, None, 104.358511754013, None, None, None, None, 90.720858657023, None]"
COC(=O)/C=C/C1CC1,"[93.5101361620791, None, None, 106.695982779032, None, 111.60310315902, None, None, None, 97.6052598960484, None, None, 111.047130185069, 107.430168309069, None, None, None, None, None]"
CC1=C(C2CC2)CCC1=O,"[106.901805730976, None, None, None, None, None, None, None, None, None, None, 89.0065040689996, None, None, 90.4949554170227, None, None, None, None, 81.8397237800095, None, 91.5598381900093, None]"
O=C1CCC[C@H](C2CC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 89.6540933570411, None, 97.460305317022, None, 98.147427672035, None, None, 104.885619314037, None, None, None, None, 90.2928975190334, None]"
CO[C@H](CC(C)=O)C1CC1,"[87.3210148949747, None, None, 85.0939854539616, 85.3443615449715, None, None, None, None, None, 96.1004933140309, None, None, None, 91.6288641800134, None, 94.8649280930115, None, None, 106.142519841003, None, None, None, None]"
C[C@@H]1CCCN1CCO,"[None, None, None, None, None, 81.0785553630051, None, 97.4377149930077, None, 99.8950402370101, None, None, None, 95.9994643650006, None, 95.7390481300161, None, 90.1385303049951, None, 90.7566266700041, None, 92.2657858150105, None, 105.559563980012]"
C[C@@H]1CCC(=O)N1CCO,"[None, None, None, None, None, None, 98.6174319130255, 81.2655530450323, 97.8349281900036, None, 100.921017452024, None, None, None, 96.3483593690472, None, 93.3388262050479, None, 90.8827559790423, None, 90.5984944020466, None, 104.611397881016]"
Nc1cncnc1C(=O)O,"[116.061554604035, None, None, None, None, None, 106.641389496027, None, None, None, 99.8460945350267, None, 105.375076334014, 109.796504748016, 115.859496706046]"
C/C(=C\C=O)N(C)C,"[94.5128955440442, None, 100.934195141026, None, 96.0101320180094, 74.4225673999737, None, 91.1801952450048, None, None, 109.492162882999, None, 91.542267938018, None, None, None, None, None]"
CCc1occc1C,"[74.5273614029588, 109.965304668982, None, None, None, None, 109.618919700965, None, 100.693231685028, None, None, 83.0916042350234, None, 117.375558450107, 117.934041460016, 89.8097155890049, None, None]"
CCC1(CC)OC=CO1,"[91.6972626609834, 82.8562883599754, None, None, None, None, None, None, None, 99.4087207620252, None, None, 98.0928343890302, None, None, None, None, None, None, 118.121666651042, None]"
c1cc2c(o1)CCC2,"[None, None, None, None, None, None, None, None, None, 117.521140538024, 117.672997716033, 83.8985808090191, None, 95.5922110240301, None, 88.4681013470392, None]"
C[C@]1(CCO)CO1,"[None, None, 86.0371314810059, 96.177049412016, None, None, None, 98.7423062040313, None, None, 97.0674846830151, None, 91.461319277044, None, 105.442219797023, 103.485019226042, None]"
C1CC[C@H]2OCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.5644718110087, None, 97.3097031570099, None, 98.6243345120081, None, None, 94.5273282510078, None, 98.6908504660185, None, 97.7520970019987, None, None, 97.599612315027, None]"
COC(=O)[C@H](C=O)OC,"[None, 99.2098004089924, None, None, None, None, None, 84.6453165189886, 98.6644950880137, None, None, None, 87.1333897040204, 96.3947950350013, None, None]"
CC[C@@H]1CC(=O)C[C@H](C)C1,"[89.2549976329787, None, None, None, None, None, None, None, None, None, 99.4953170040206, None, None, 97.1333731279914, None, None, 90.2113213490254, None, 90.1956336240293, None, None, 100.630480785044, None, None, 98.09910947905, None]"
O=C1CC=NC(=O)C1,"[None, None, None, None, None, None, None, None, 85.342479018012, None, 98.9826421510308, 89.3026883170366, None]"
Cc1cccc(N=O)c1O,"[106.670254910062, None, None, None, None, 59.7081088589919, None, None, 120.656803010991, None, 90.1410403410245, None, None, 110.604736340044, 112.687438711029, 113.532065825001, 87.1622551180189]"
COC[C@@H]1CCCN1N,"[81.7644227000212, 85.5351242809893, None, None, None, None, None, 65.6637967780079, None, 95.2094305339978, None, None, 96.5861852800175, None, None, 96.0358598870158, None, 95.8934153440187, None, 90.1297451790173, None, 79.3165100909951, None]"
C#C[C@@H]1CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 132.184143341029, None, 92.229390293031, None, 109.075496907017, 120.797992536026]"
C1[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7790798890019, None, None, None, None, None, None, None]"
O=C1C=C[C@H](O)C1,"[None, None, None, None, None, None, None, 115.117153559101, 111.971450942125, None, 103.76488824012, 94.4451245721083, None]"
CC(C)(C)C(=O)CC#N,"[74.1295206970002, None, None, 81.3427366519801, None, 72.6178515160358, None, None, 99.6446641460002, None, None, None, None, None, None, None, None, 88.2315304540301, None]"
OOc1ccco1,"[1.67105646702569, 87.7602711950071, None, None, None, None, None, None, 120.110242672015, 118.096566291034, 119.136348704013]"
CCCc1nc(N)n[nH]1,"[89.1251032700212, None, None, None, None, 114.499684703019, None, None, None, 99.0962212800294, None, None, 96.671526504016, None, 88.3526396910097, None, 95.4441189000116, None, 90.1586105930158]"
CC#C[C@@H](O)CC(C)C,"[126.276146105964, None, None, None, None, 87.8016867890096, 86.8723459600018, None, 90.4234193910249, None, None, None, 104.423145181028, 98.7674065640035, None, 94.4118665950139, None, None, None, None, None, None]"
CCCN(CCC)C(C)C,"[89.3390838389804, 78.6011498309107, 76.762548460987, None, None, None, 75.1699306189773, 82.1315154649862, None, 100.625460713021, None, None, 97.1929864830192, None, 90.6486951219912, None, None, None, None, None, None, None, None, 93.6249703090032, None, None, None, None, None, None]"
C[C@]12CCCC[C@H](CO1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 102.82989983002, None, None, 97.6397728910326, None, 96.1720293400287, None, 97.3599038770258, None, 96.471351133022, None, None, 93.456170388037, None]"
CN(C)C(N)=C(C#N)C#N,"[None, None, 104.02906952906, 107.90017255006, None, None, None, None, None, 91.359662819051, None, None, None, None, None, 98.9016934900925, None]"
CC1=C[C@](C)(O)OOC1,"[103.260998512966, None, None, None, None, None, None, None, None, 88.3457370920271, None, None, 111.399790242999, 102.915868563017, None, None, 107.592693140015, 84.5455425880265, None]"
CC(=O)[C@@H]1CCCN1,"[84.6202161590163, None, None, None, None, None, None, None, 94.9483867900505, None, None, None, 96.3408292610305, None, 96.6257183470247, None, 90.7365463820191, None, 92.188602208027]"
CO[C@]1(C)C=C(C)COO1,"[84.6867321130267, None, None, None, None, 102.479122299049, None, None, None, None, 97.3429611340329, None, None, 100.484898697019, None, None, 110.729610631014, 88.1424241760411, None, None, 84.2330431060308, None]"
CC(=O)CC(C)(C)N=O,"[85.1755616240053, None, 82.0599794390241, 49.4721820509746, 56.8247050040308, None, 39.6598238179936, None, 94.9960774740014, None, None, 91.587448586011, None, None, None, None, None, None, None]"
C=c1ccccc1=CC,"[None, None, None, None, None, None, None, None, None, 110.895273007024, None, 110.427778802027, 110.526297715028, 110.435936419042, None, None, 63.334483370039, None, None]"
CCc1cnoc1,"[80.0858361250859, 109.862393193028, None, None, None, None, None, 100.316098776088, None, None, 88.5747778770196, None, 115.066325330016, 117.42826920608]"
C[C@H](O)c1ccn(C)n1,"[None, None, None, None, None, None, 95.9448710819601, None, None, 102.243806424001, None, None, None, 104.956527831001, 118.954371094008, 117.725080963009, 93.3482388400241, None, None]"
CN(C)C(=O)c1cc[nH]c1,"[None, None, 88.8489993100049, None, 103.845836901023, None, None, None, None, None, 91.1626249930491, None, None, None, None, None, None, 118.169984844027, 97.7420568580241, 116.899906628023]"
Cn1c(CO)n[nH]c1=O,"[78.8954515519881, None, 107.457778704999, 82.4245621679953, None, None, None, None, None, 94.5492910660237, None, None, 80.9072454060095, None, 104.820358378024, None]"
Cc1ncccc1C=O,"[98.7642690190115, None, None, None, None, None, None, None, None, 91.4958322720283, None, None, 105.879593570025, 112.763367300016, 110.531945296014, 88.8144863150207]"
C#CCC1=CCCC1=O,"[None, 113.41346662398, 97.7715497809853, None, None, None, None, None, None, 131.764967329017, 80.1360368450305, None, 112.537464060016, 82.8688385400151, None, 91.342092567024, None]"
CC1(C)CC2CCC1CC2,"[83.715348181018, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.3314166260186, None, None, None, None, None, None, 100.823126048021, None, None, None, None]"
C#C[C@@H]1CCCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 131.266097674028, None, 98.8332950090155, None, 97.8995616170188, None, 102.053043688019, None, 99.0353529070048, None, None, 99.6057585880271, None]"
CC=C=C(CC)C1CC1,"[78.340106086999, None, None, 75.9706321029889, 78.2296645029925, None, None, None, None, 88.6751793170158, None, None, None, 85.951162748009, None, 100.25836794802, None, None, 96.9244126310196, None, None, None, None]"
C=C(C)CCOC=O,"[None, 98.5785263550167, 96.7995383399782, 76.0421681289866, 94.6082769119818, 100.697624248017, None, 110.400795915024, None, 87.3442327280231, None, None, None, None, 95.7948964310178, None, 98.2013934460058]"
CC(=O)[C@@H]1CCN(C)C1=O,"[88.9487732409671, None, None, None, None, None, 96.6301109099779, None, None, None, 94.8567704759964, None, None, None, 97.9347021210014, None, 92.2808460310081, None, 92.2595107249906, None, None]"
N[C@H]1C(C=O)=CC=C[C@@H]1O,"[None, None, 100.569612412019, None, None, None, None, None, None, None, 105.846335593037, None, None, 89.6616234650221, 113.658822643038, 110.993791920025, 113.763616646023, None, 107.97861117504]"
O=C(O)CC(O)(O)C(=O)O,"[None, 113.567206328984, 98.9525217189999, None, 88.7667956309628, None, 87.1038967809522, None, 111.242285484004, 112.998683174992, 96.5479072310071, None, None, None, None]"
CC(=O)C1=C[C@H](C)CCC1,"[None, None, 95.8971803980092, None, None, None, None, None, None, None, 95.6781797570271, None, None, 106.473844593022, None, 100.980630807016, None, None, 97.8230055190337, None, 97.1885939200303, None, 85.411505008016, None]"
CC(=O)[C@@H]1C=C(C)CCC1,"[83.902973372008, None, None, None, None, 100.620440641033, None, None, None, None, 95.1937428090374, None, None, None, 107.927782946025, 88.3934277760137, None, None, 85.0726501480155, None, 97.460305317022, None, 97.6090249500389, None]"
C=C=CCC(=O)O,"[None, None, None, 82.1616358970528, None, None, None, None, 89.5524368990124, 81.16138655101, None, None]"
O[C@@H]1CCOCO1,"[None, None, None, None, None, None, None, 108.733504502024, None, 101.006358676022, None, 95.9724814779974, None, 95.4635716789982, None]"
CC(=O)OC(=O)OC(C)C,"[96.0998658049969, None, 96.3276515719925, 98.8157247569886, None, None, None, 90.5131531780481, None, 97.5657268290056, None, None, 97.5167811270578, None, None, None, None, None, None]"
CCc1cn[nH]c1C,"[78.9701251231206, 108.07587507008, None, None, None, None, 111.329509235105, None, 99.6998849381105, None, None, 87.6862251331228, None, 114.830381946112, None, 88.5797979491139, None, None]"
N#C[C@@H]1CCCC[C@@H]1N=O,"[None, None, None, None, None, None, None, None, None, None, None, 99.5643429940246, None, 98.1273473840144, None, 97.7188390250114, None, 99.9163755430276, None, None]"
C/C=C/[C@H](C)CCO,"[101.280580108972, None, None, None, None, 86.2109514739951, 94.5279557600062, 86.7487266870285, None, None, 106.310692253006, 106.816464507013, None, None, None, None, 96.6639963959993, None, 92.7746956140097, None, 104.170886563023]"
C=CC/C=C/COC(C)=O,"[None, 85.6179554689942, 86.7694344838692, None, 99.0497856139683, 79.2732119699617, 100.786103017008, 94.6358873079834, None, 109.652805186986, None, 106.763753751004, 74.6158401720208, None, 107.469701376005, 108.476853320995, 82.5444163870138, None, 97.2808377430114, None, None]"
NCCNC[C@H](O)CO,"[87.4615769110479, 75.9003510950236, 83.4831698509979, 85.42405518802, None, None, None, 97.835555699002, 99.4030731810394, None, 92.2676683420414, None, 90.7120735310452, None, 92.3417144040328, 88.2704360120389, None, None, 107.316589180035, 93.6607383220199, None, 105.749699207031]"
CC[C@H](O)CCCCO,"[90.2897599739344, None, None, None, 88.8025636439795, 88.3971928300042, 87.3147398050262, None, 100.67440641504, None, None, 98.0081206740301, None, None, None, 94.8078247740487, None, 94.1746681930421, None, 94.8931659980472, None, 91.0239455040425, None, 103.135496713033]"
O=CNNCCO,"[None, 79.3140000550014, None, 70.8363534650036, 83.8941882459946, 96.5309644879785, 95.2790840330003, 77.2262776119933, 82.0273489709995, 91.8553949290122, None, 92.0631004080228, None, 105.409589328998]"
O=C1C[C@@H]2CC[C@H]2C1,"[None, None, None, None, None, None, None, None, None, 93.6488156510143, None, None, 102.064966359025, None, None, None, None, None, None]"
C=C1CCC(C)=CC1=O,"[None, None, None, None, 101.095464954011, None, None, None, None, 110.50119735502, None, 81.7713252990395, None, 83.3833959200357, None, 85.938612568005, None, None, 112.149663498032]"
C[C@H](CC1CC1)C(=O)O,"[None, None, 97.3630414219822, None, None, None, None, 111.275543460991, None, 100.518156674006, None, None, None, 96.0810405350087, None, 104.334038903003, None, None, None, None, None]"
C[C@H](CC(=O)O)C1CC1,"[None, None, 95.5821708799841, None, 111.573610235988, None, None, None, None, 101.005731166988, None, None, None, 93.0809200059856, None, None, 104.807180688986, None, None, None, None]"
CC(=O)C[C@H](O)[C@H](O)CO,"[85.5564595870068, None, 84.0165525010423, None, None, None, None, None, 96.7725554528679, 95.0720060630237, None, None, 91.1306220339872, None, None, None, None, None, 89.4934510530543, None, 104.09119292001]"
CC(=O)On1cccc1,"[96.8836245460156, None, 68.42358135996, 50.0181148809873, None, None, None, None, None, 97.39441687201, None, None, 119.651533592996, 117.615894396999, None, None]"
C=CCOC1CCCC1,"[None, 94.9559168979958, 69.9741560990045, 83.5772962009742, None, None, None, None, None, 110.302277001987, None, 107.067468106986, 78.4241922930008, None, 92.211820041004, None, None, None, None, None, None, None, None]"
C/C=N/N1CCCC1,"[94.3729610369695, None, 57.1384595039878, None, None, None, None, None, 82.7395716860204, None, None, 99.9075904170141, 88.7975435719922, None, 96.0151520899967, None, None, None, None, None]"
C=NN1CCCC1,"[None, 57.9561037309922, None, None, None, None, None, 101.36027375202, None, 88.7046722400126, None, 96.6721540130501, None, None, None, None, None]"
CCc1cc(CO)no1,"[79.1163347200368, 110.776673806002, None, None, 104.576257377034, 86.3289231660183, None, None, None, 100.564592340032, None, None, 86.3213930580373, None, 120.117145270998, 81.5987603240471, None, 104.021539421043]"
Cc1cc(CN(C)C)no1,"[112.208649344025, None, None, 99.9715963350309, 71.805854870017, None, None, None, None, None, 90.0782894410046, None, None, 120.371286416034, 84.9603260370137, None, 92.0310974490323, None, None, None, None, None]"
CCc1onc(C)c1CO,"[78.3802666630403, 109.928281637968, None, None, None, 109.979109867018, None, 107.49354671798, 84.5022444669932, None, 100.280330763, None, None, 85.8331910559858, None, 93.3457288040304, None, None, 86.4136368809828, None, 104.075505195014]"
CN(CCC#N)N=O,"[69.5888655730142, 68.7737313820034, 71.4977479509745, None, None, 43.4506056869823, None, 90.0738968780156, None, None, 87.4502817490051, None, 91.1550948849968, None]"
C=C=C(C1CC1)C1CC1,"[None, None, 85.6888639859935, None, None, None, None, None, None, None, None, None, 96.7480826020011, None, None, None, None, None, None, None, None, None]"
Cc1cnn(C)n1,"[110.896528024985, None, None, None, None, None, None, 91.7700537050136, None, None, 117.60522674399, None, None, None]"
CC=C=C[C@@H]1C[C@@H]1C,"[79.0573488739717, None, None, None, None, None, None, None, 88.6657666820038, None, None, None, None, None, 107.780318331005, None, None, 97.305310594021, None, None]"
CC(C)=C=CC1CC1,"[None, None, None, None, None, None, None, None, 89.8969393400344, None, None, None, None, None, 85.4516655840216, 96.2561155460304, None, None, None, None]"
NCC(=O)OCC(O)O,"[84.2939114789841, 89.5097662870132, None, None, None, None, None, None, 104.32964634005, None, 78.9331020920357, None, 98.9669544260348, None, 92.0392550660474, None, None]"
O=Cc1cccnn1,"[None, 95.2571212180201, None, None, None, None, None, None, None, 113.148030317008, 111.487013994028, 108.422887547024]"
CC(=O)O[C@@H]1C=C[C@H](O)C1,"[94.7287586400343, None, 100.874581785998, None, None, None, None, None, None, None, 97.2764451800225, None, None, None, 113.158697970017, 113.62368213902, None, 103.708412430013, 97.3850042370338, None]"
CCC[C@H](C)[C@H](N)C(=O)O,"[88.4712388919599, 89.0014839969767, None, None, None, None, None, None, 110.717687959973, 99.0058599840079, None, None, 95.8814926730131, None, 98.616176894993, None, None, 99.3164769390084, None, None, None, 99.6747845779955, None, None]"
NC(=O)c1ccc(=O)[nH]n1,"[106.483257228034, None, 102.378720858982, None, None, None, None, None, None, None, 116.264240011023, None, 112.93530476601, 114.124434321004, 106.161345111027]"
COC(CCN)OC,"[None, 88.55030502601, 87.5456631170139, 82.0411541689646, 86.4719952180495, None, None, None, None, None, 94.1953759900255, 98.5565635400365, None, 90.0067534150425, None, 98.3162275930369, None, None, None, None]"
CC1(C)CCOC(=O)CC1,"[85.7265145260054, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.2145711350082, None, 94.0039857450093, None, 93.6375204890071, None, 97.1860838840367, None]"
Cc1c[nH]c(=O)c(C)n1,"[104.323998758993, None, None, None, None, None, 102.201763321, None, None, 89.4313276620328, None, None, 111.844066615018, 91.3075795720042, 86.2749573920119, None, None]"
C[C@@H]1CCC(=O)CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.748701823038, None, None, None, 95.0343555230474, None, 89.6860963160317, None, 89.3428488930422, None, 89.6773111900182, None]"
CC(C)C(N)(CO)CO,"[85.8538988530049, None, 76.7299179930337, 88.436098388013, 80.2376933030235, None, None, None, None, None, None, 93.9788853850013, None, None, None, 101.909971636024, None, None, None, None, None, None, None]"
C=C1CN(CC)C(=O)[C@@H]1C,"[None, None, None, 95.8225068269837, 82.5067658470018, None, None, None, None, None, 110.188070364026, None, 79.0341310410303, None, 90.8287902050002, None, 100.491173787003, None, None, None, 101.062206977024, None, None]"
CC1=C(C)C(=O)N(C)C1,"[None, None, 111.061562892032, None, None, None, 94.6421623979675, None, None, None, None, None, 88.0721431680045, None, None, 91.5661132800292, None, None, None, None]"
C=CCNC(=O)CC,"[None, 92.9391029720227, 82.9284518949716, 99.4055832169618, None, 87.4841672349552, 86.7437066149698, 109.389878916008, None, 107.32035423399, 78.1324006079884, None, 106.915610929013, 92.0392550659047, None, 100.43971804899, None, None]"
C=C1CN(C)C(=O)[C@@H]1C,"[None, None, None, 96.296276122036, None, None, None, None, None, 110.141634698036, None, 79.4570721070326, None, 92.1503241590166, None, None, None, 101.013888784039, None, None]"
O=CCC[C@@H]1C=CCCC1,"[None, 82.7903999150348, 81.5190666809986, None, None, None, None, None, None, None, None, 87.4496542400067, None, 97.3046830850226, None, None, 106.409838675006, 107.437070908016, 82.914019188008, None, 96.283725942032, None, 96.2435653660264, None]"
Cc1ccccc1N=C=N,"[104.530449220007, None, None, None, None, None, 94.5486635569896, None, None, None, 89.8799965970058, None, None, 111.089800797032, 111.501446701027, 111.279308515017, 111.960783289045, 81.6734338950369]"
CC(C)=C=CC(=O)O,"[None, None, None, None, None, None, 110.253958809002, 90.8727158349963, None, None, None, None, None, None, None]"
OCCCC/C=N/O,"[95.2069204980041, 86.2642897390031, 88.9186528090074, 73.5528399259937, 100.506234003001, None, 62.4867187110035, 102.890768203009, 89.9007043940249, None, 95.6078987490262, None, 95.073888590019, None, 79.7400786660314, None, 103.553417707012, 82.3668313400341]"
CC1(C=C2CCC2)CCC1,"[73.9487981050284, 97.5575692120262, None, None, None, None, None, None, None, None, None, 100.271545637023, None, None, 105.781074657024, 85.7214944540181, None, 99.1665022880303, None, None, None, None, None, 98.4116089610458, None, None, None]"
CCOC(=O)/C=C(/O)CC,"[89.2957857180184, 92.5544399549951, None, None, 107.945980707015, None, None, 101.166373470975, 77.9510505069826, 101.419887107013, None, None, 95.4641991880323, None, 113.939946675006, 85.779225282015, 85.4987287590098, None, 99.5756381560318, None, None]"
CCCc1[nH]ncc1CC,"[89.2229946740238, 75.7259035930004, 109.618919701036, None, None, None, None, 108.101602938979, 78.7755973330053, None, 99.242430877017, None, None, 96.3809898370362, None, 86.5002331230495, None, 105.609137190994, 114.516627446012, 87.4427516410241, None, 99.2392933320249, None, None]"
CC(=O)O[C@]1(C)CO1,"[95.6229589650238, None, 91.9576788960036, None, None, None, None, None, 97.2356570950185, None, None, 101.156333327, None, None, 103.734767808018, None]"
CC(C)[C@H](O)CC#N,"[87.9516614400233, None, None, None, None, None, None, None, None, None, 94.2261239310192, None, None, None, None, 104.381729587025, 93.3093332820153, None]"
C/C=C/C(=O)C=O,"[104.354746699986, None, None, None, 72.5695333230151, None, 82.8606809230357, None, None, 107.61528346403, 105.96618981202, 85.2063095650347]"
C=CCN(C)CC(=O)OC,"[None, 93.0928426769912, 68.6915277029613, 83.0269708080082, 76.0352655299684, 85.1968969299871, None, 98.6757902499852, None, 109.84105788701, None, 106.869802771986, 77.4578284330151, None, 92.0725130429991, None, None, 79.7996920209879, None, 98.2296313510058, None, None]"
C1=C2CCC=C2CC1,"[None, None, None, None, None, None, None, None, None, 112.860003686022, 84.1037762520004, None, 79.3830260450055, None, None, None, None, None, None]"
CCN(C)CC(C)C,"[80.9561911080643, 77.4170403480467, 77.3925674970728, 78.4185447120507, 78.2748451510568, 87.4276914250621, None, 99.3189869750734, None, None, 90.4911903630678, None, 91.339582531066, None, None, 91.2341610190112, None, 94.0987396040911, None, None, None, None, None, None]"
CO[C@@H]1C=CC(=O)CO1,"[85.9637129279773, None, None, None, None, None, None, None, None, 96.5391221050293, None, None, None, 109.442589672018, 111.679031748007, 83.1945157110132, None]"
CC[C@@H]1O[C@H](O)C=CC1=O,"[91.0051202340187, None, None, None, None, None, None, None, None, None, 100.289743398012, None, None, 99.0598257580143, None, None, None, 105.072616996029, 109.531068441008, 111.636988645006]"
CC1=C(C(C)C)CC=CC1,"[97.526193762034, None, 93.823890662036, 73.4580860670189, None, None, None, None, None, None, 86.8146151320405, None, None, 87.166020172045, None, None, None, None, None, None, 75.0406637650183, None, 108.409709858022, 108.539604221015, 74.5242238580381, None]"
Cc1cc(O)c(N)cc1N,"[104.195986923031, None, None, 111.900542424983, None, 105.69761596002, None, None, 104.947115196025, None, 88.4455110230249, None, None, 110.896528025021, 70.5119313120022, 81.28626084198, None, 112.02918177005, 87.4038460830153, None]"
CO[C@@H]1OCC(=O)[C@@H]2O[C@H]12,"[86.6633854629943, None, None, None, None, None, None, None, None, None, None, 96.4983340199896, None, None, None, 81.9859333770327, None, None, None]"
CC[C@]1(O)CCCCC1=O,"[90.2238715290294, None, None, None, None, None, None, None, None, None, 99.6910998120256, None, None, 96.9921836030268, None, 106.136872260017, 98.1091496230247, None, 96.7355324220328, None, 97.3762191110203, None, 90.6945032790182, None]"
CC[C@H](N)c1ccncc1,"[90.9266816089671, None, None, None, None, None, None, None, None, None, 99.4532739010197, None, None, 97.3015455400305, None, None, 100.261505493012, None, 111.953880690026, 105.845080575005, None, None]"
CC[C@H](N)c1cccnc1,"[91.0233179950441, None, None, None, None, None, None, None, None, None, 99.574383138035, None, None, 97.4791305870102, None, None, 100.238915169034, None, 110.887115390009, 111.820221273043, 106.13185218803, 105.613529754019]"
N#CCc1ccc[nH]c1=O,"[None, None, 98.4630646990229, None, None, None, None, None, None, None, 77.84751152203, None, 110.05315592901, 115.488011378021, 112.109502922026, 95.1316194180159]"
CC(=O)[C@H](O)[C@H](O)CO,"[88.636273759007, None, None, None, None, None, None, 96.303806230017, 95.7064176620271, None, None, None, 105.297892727031, None, 107.203637559999, 92.0555703000062, None, 105.152310639006]"
NC1=NC(=O)NC1=O,"[122.745780471996, None, None, None, None, None, None, None, 112.198609200015, None, None]"
O=C1NC(=O)[C@H](NO)N1,"[None, None, None, None, None, None, 67.8901987099869, None, None, 119.974700728001, None, 83.9161510610104, 75.1881283800027, 112.598959942003]"
NOCCCCON,"[55.6958163130274, 57.6046986909877, None, 89.1847166250134, None, None, None, 82.5299836800145, None, 94.3284078980106, None, 97.7025237910169, None, None, None, None, None, None, None]"
CC(C)COOC(C)(C)C,"[88.6726692810221, None, 85.2458426320063, 67.8029749589931, 37.5087229660028, 69.74197776902, 86.8685809060113, None, None, None, None, None, 95.5363627230284, None, None, None, 94.7651541620137, None, 102.030453364005, None, None, None, None, None, None, None, None]"
CCCCC(C#N)=C(C)C,"[89.3817544509796, 88.1725446080007, None, 95.5426378129769, None, None, None, 99.3666776590243, None, 100.285350835023, None, None, 97.153453416012, None, 97.946624792007, None, 84.7350503060118, None, 84.8410993270294, None, None, None, None, None]"
CCC(/C=C/C(=O)O)CC,"[None, 70.2100994829796, 101.034596581022, None, 107.428285782002, None, None, None, None, None, None, None, None, None, 79.6666601130384, 107.969826049026, 111.361512194024, 113.207643672036, None, None, None, None, None]"
CC[C@H](CC(=O)O)C(C)C,"[88.3670723980446, None, None, 93.6281078540309, None, 111.232245340029, None, 85.9279449149963, None, None, None, None, 96.5359845600372, None, None, 90.5853167130442, None, 112.630962901029, 93.7529821450367, None, None, None, None, None, None]"
CC1=CC[C@]2(C)CCC[C@H]12,"[104.862401480989, None, None, None, None, None, None, None, None, None, None, 87.5400155360282, None, None, 111.792610877006, 83.5013676120232, None, 100.378222167003, None, None, 96.1168085480254, None, 96.4876663670165, None, 96.4186403770124, None, None]"
CCn1ncc(N=O)c1N,"[None, 84.3899203559557, None, None, None, 66.6496134169801, None, None, 113.506337955995, None, 100.110903333, None, None, None, None, 115.767252882994, 86.1902436770117, None]"
CC[C@]1(C)C=C(C)CCO1,"[90.1253526160284, None, None, None, None, 100.754727567015, None, None, None, None, 99.8988052910363, None, None, 98.3783509840227, None, 100.66813132502, None, None, 109.635862444029, 88.0413952270108, None, None, 86.613184743014, None, 93.6356379620119, None]"
CC[C@]1(C)CC(C)=CCO1,"[89.2870005919692, None, None, None, None, 100.913487344007, None, None, None, None, 98.7642690190115, None, None, 96.3376917160028, None, 101.025811455009, None, None, 86.3270406390231, None, 88.0997535640061, None, None, 110.220700832015, 78.2811202410053, None]"
C=C1CCO[C@](C)(CC)C1,"[None, None, None, None, None, None, None, 88.3796225780129, None, None, 109.927026620007, None, 85.6687836980085, None, 93.3915369610218, None, 100.403950036045, None, None, 97.7702947630241, None, 98.4316892489951, None, None, 85.3154961310087, None]"
OCNc1ncncn1,"[93.2861154490026, 98.9995848940237, None, None, None, None, None, None, None, 105.889633713999, None, None, None, 105.889006205001, None]"
C/C=C/C[C@H](O)CCC,"[101.690343485972, None, 102.218706063993, None, None, None, 88.9374780789956, 89.9069794839734, 87.0072603950178, None, None, 106.484512246031, 106.670882419024, 85.9404950950359, None, None, 105.396411640032, 98.8596503870203, None, 97.7037788090137, None, 100.095215608004, None, None]"
NCc1ncccn1,"[79.0391511130176, 94.3315454430027, None, None, None, None, None, None, None, None, 74.0347668380254, None, 105.053791726005, 114.01524775503, None]"
CC1=N[C@@H]1C(C)C,"[94.3641759110273, None, None, None, 83.621221831006, None, None, 90.7666668140144, None, None, None, 90.6963858060135, None, None, None, None, None, None]"
C=CCCC(=C)CCC=C,"[None, 98.793761942044, 61.9784364210384, 96.7531026739884, None, None, None, None, None, 109.560561364005, None, 106.01262547801, 83.4072412620112, None, 85.8639389970152, None, 110.299766966029, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CC(=O)C=CO1,"[88.2133326930047, None, None, None, None, None, None, None, None, None, None, None, None, 95.6355091450278, None, None, None, None, 92.8343089690019, None, 115.204377310024, 107.494174227014]"
CC[C@@H]1CCCC(=O)C1=O,"[89.4457603689607, None, None, None, None, None, None, None, None, None, 99.5605779399985, None, None, 97.3718265479957, None, None, 97.5801595360048, None, 97.4960733300031, None, 87.6033939450109, None]"
Cc1ncc(N)cc1CO,"[99.4645690629912, None, None, None, 105.998820280009, None, None, 98.5935865710144, 83.5716486200241, None, 88.9876787990115, None, None, 105.325503123032, 91.1776852090111, None, 111.059680365001, 81.5849551260106, None, 104.67038372701]"
NC(=O)N(CC(=O)O)N=O,"[None, None, 80.730287868064, None, None, None, 112.068714836986, 50.4761964509722, None, 116.139993229051, None, 98.3030499040702, None, None]"
CC(=O)C1=CN(C)C=CC1,"[82.8644459769905, None, 102.816722140982, None, None, 67.0650243750014, None, None, None, None, 95.8381945520155, None, None, 108.421632529027, None, None, None, 111.678404239009, 111.128078846007, 71.2982000890146, None]"
NC(N)=Nc1cnccn1,"[106.330772540991, None, None, 106.099221719969, None, None, None, None, None, None, 106.330145031993, None, None, None, 107.189204853, 108.273540405009, 106.112399409007]"
CNCc1ccccc1O,"[85.6386632660132, 78.2723351149918, 100.390144837973, None, None, None, None, None, 118.590415874, None, 93.699643879993, None, None, 95.4334512470029, 85.6455658649958, None, 110.596578722993, 112.000316356016, 110.806794238033, 113.125439992993, 91.9030856130344]"
COn1cccc1C#N,"[62.3944748879867, 49.5958013240192, None, None, None, None, None, None, None, 99.2436858950138, None, None, 119.861121599038, 118.269758775025, 118.582258257021]"
COn1cccc1C=O,"[63.0401816489973, 48.0207537340008, None, None, None, None, 107.875699699014, None, None, 98.3193651379933, None, None, 119.240515198035, 117.790969408021, 118.512604758018, 88.2949088630128]"
COCO[C@H](C)CCO,"[83.9362313490311, 91.4857921280179, 90.4987204710132, None, None, None, 88.8835123050248, 97.5079960010086, 95.9913067480212, None, None, 96.9645732070252, None, None, 101.743054242017, None, None, 99.1194391130422, None, 93.0426419570109, None, 105.028691366033]"
CC(=O)C[C@@H]1CCCC1=O,"[86.9062314460232, None, 85.6530959729768, None, None, None, None, None, None, None, 95.0569458469904, None, None, 91.9470112429949, None, None, 98.6688876510026, None, 97.5632167930119, None, 91.0634785710141, None]"
C[C@]1(CC=O)C=CCCC1,"[None, None, 83.4505393830446, None, None, None, None, None, None, None, 100.633618330036, None, None, 89.1727939540435, None, 87.1133094160354, 107.425775746044, 107.630971189026, 83.0853291450392, None, 96.2272501320319, None, 96.6815666480263, None]"
C1=C2CCCO[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.619676027019, None, None, 99.2286256790162, None, 94.698638208039, None, None, 98.6193144400207, None, 97.3931618540489, None, 83.2560115930363, None]"
C=CC[C@H](C(C)=O)N(C)C,"[None, 99.270041272983, None, None, 83.9588216729741, None, None, 79.8787581550023, None, 109.337795669033, None, 106.153187494012, 84.7595231570213, None, None, 94.2700495610153, None, None, 90.8764808890225, None, None, None, None, None]"
O=CCCC1=CCCCC1,"[None, 82.8299329819706, 68.1550075079961, 97.5349788880118, None, None, None, None, None, None, 87.9077358099915, 86.9344693510233, None, 84.7607781750181, None, 105.368173734996, 82.939119548016, None, 97.7552345469908, None, 97.7652746910011, None, 84.4915768140201, None]"
COC(=O)c1n[nH]nc1C,"[94.0102608350648, 102.630351968024, None, None, None, None, None, None, 113.951241837013, None, None, None, None, 111.557922511027, 92.5381247210363, None, None]"
Cc1n[nH]nc1C(=O)NN,"[114.275663989979, None, None, None, None, None, None, 87.3210148950104, None, None, 92.5801678240015, None, None, 109.59695688602, 83.1010168700353, 83.0727789650352, None]"
CCC(=O)N1CCOC1=O,"[94.9188938669823, 91.1312495429143, None, 100.89779961894, None, None, None, None, None, None, 100.616048078009, None, None, 91.2724390679859, None, None, None, None, None]"
COC(=O)C1(N)CCCC1,"[None, 99.888765147026, None, 85.1975244390212, 77.5350120399985, None, None, None, None, None, None, None, None, 100.816223449039, None, None, None, None, None, None, None, None, None]"
CC(C)(NC=O)C(=O)O,"[73.5126793500237, None, None, 100.104000734018, None, None, None, 112.263870135993, None, None, None, None, None, None, None, 96.0904531699849, 113.518888136035]"
CC(C)N1CC[C@@H]2C[C@@H]21,"[81.6878666019648, None, 74.4382551250054, None, None, None, None, None, None, None, None, None, None, 89.9327073530154, None, None, None, 89.6942539330111, None, 96.087943134027, None, None, 110.709530343029, None, None]"
CC1(C)NC[C@@H]2C[C@@H]21,"[82.7401991949832, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.4580529149965, 89.6484457760197, None, None, 107.345454593998, None, None]"
CN1CC[C@@H]2C[C@@H]21,"[75.7302961560249, None, None, None, None, None, None, None, 91.5780359510347, None, None, 92.8801171260289, None, 96.4330730840117, None, None, 110.958651416007, None, None]"
CC(C)=C=CCCCO,"[None, None, None, None, None, 76.542292802008, 86.0979998539949, 94.8172374089892, 89.84611111102, None, None, None, None, None, None, 83.2183610530244, None, 96.2247400960383, None, 92.8750970540059, None, 103.396540457016]"
CCCC[C@@H]1CCC=CO1,"[89.2493500520286, 87.6680273719903, 89.1564787200134, None, None, None, None, None, None, None, 100.150436400043, None, None, 97.0969776060119, None, 97.4709729700308, None, 98.5822914090429, None, None, 98.6914779750169, None, 83.037638461017, None, 111.885482209021, 109.199116180026]"
C=CCn1cccc1C,"[None, 92.2375479100104, None, None, None, None, None, 110.518140098013, None, 109.64966764203, None, 106.151304967016, 79.4087539140119, None, 117.672370206999, 117.378695995027, 117.304649933, 86.9143890630026, None, None]"
CCCc1cccn1C,"[88.5076344139751, 73.1142111349954, None, None, None, None, None, 78.2146042869949, None, 100.092078063012, None, None, 96.164499232012, None, 84.217355380999, None, 117.250684158994, 117.379951013024, 117.597696636009, 92.0888282769935, None, None]"
C[C@@H]1CCOC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.659346199007, None, None, None, 98.2559867290106, None, 95.2037829530121, None, 96.209679880005, None, None, 106.590561267013]"
C[C@@H]1CCO[C@H](C)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.594712772027, None, None, None, 98.0639689750317, None, 95.0393755949991, None, None, 101.268029929004, None, None, None, 105.111522554002]"
C[C@@H]1CCO[C@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 100.722724608025, None, None, None, 98.8232548650052, None, 95.0964789140333, None, None, 101.885498785014, None, None]"
C[C@@H]1CCOCC1=O,"[None, None, None, None, None, None, None, None, 100.675661433001, None, None, None, 98.9562867729904, None, 96.1883445739875, None, 79.8762481190087, None]"
C[C@@H]1C=CC=C(C=O)C1,"[None, None, None, None, None, 100.538864470954, None, None, None, 100.789868070998, None, None, None, 108.982625575002, 110.458526742985, 110.656192077986, 90.1711607730198, 78.2553923719989, None]"
CC1=CCC=C(C=O)C1,"[101.908089109028, None, None, None, None, 99.4218984510276, None, None, None, 88.7887584460144, None, None, 109.509733135026, 71.3735011690029, None, 109.287594949017, 90.1008797650189, 78.5917371960058, None]"
CNNc1ccc(C)cc1,"[63.1292879269507, 54.749532740991, 82.1208478119417, None, None, None, 103.041997871983, None, None, None, None, None, None, 74.7068289769694, 72.9115257280077, 111.302526347994, 110.586538579019, 88.2528657600119, None, None, None, None]"
CCc1cccc(NN)c1,"[None, None, None, None, None, None, 85.1360285570338, 59.901381631039, None, None, 100.018659510055, None, None, None, None, 111.829006399056, 110.44095649103, 112.030436788047, 76.0591108720509, 80.0820710710241, None, 111.728604959024]"
CC1CCC(C)(OO)CC1,"[88.5440299359902, None, None, None, 87.8794979050272, 71.7380838980098, 44.2575822610137, None, None, None, 100.221972426005, None, None, 95.3462274960091, None, None, None, None, 100.540746998021, None, None, None, None, None, None, None]"
O=C1NC[C@H](C(=O)O)O1,"[None, None, None, None, None, None, 110.725845576988, None, None, 106.148167422024, 92.4471359160163, None, None, 113.806287258022]"
C1=Cc2cnccc2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.278182314005, 110.612893957023, 105.977484974027, 106.095456666015, 112.056792166016, 83.6958954020315, None, 78.6118174840264, None]"
CN(C)CCNC(N)=O,"[79.5863389609559, None, 82.1936388560077, 77.3749972450102, None, 99.5097497109485, 100.178674305007, None, 92.4521559880393, None, None, None, None, None, 91.2241208750009, None, 90.8658132360138, None, 106.19209305202, 109.963422141987, None]"
C=C=C[C@H](C)C(=O)OCC,"[None, None, None, None, None, None, None, None, 90.2910149920382, 89.8021854810239, None, None, None, 101.137508057012, None, None, 96.2065423350129, None, 101.468205300033, None, None]"
C[C@]12C=C[C@H](C1)C(=O)C2=O,"[None, None, None, None, None, None, None, None, None, None, None, 100.579652555994, None, None, 113.954379382005, 113.767381700014, None, 99.886882619995, None]"
C=Cc1ncco1,"[None, 124.381068926005, None, None, None, None, None, 111.086663252004, None, None, 117.369910869014, 120.097692492011]"
COC1(OC)OC[C@H](C)O1,"[None, 95.8199967909901, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.1755450480477, None, None, 101.498325731993, None, None]"
CCc1ncccn1,"[81.143816298983, 100.247700294976, None, None, None, None, None, None, 100.910349799015, None, None, 87.5801761120338, None, 104.887501841032, 113.870293176039, None]"
CC1(C)C[C@H](C#N)CCO1,"[83.9494090380335, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.3823653840204, None, None, 99.8002863779997, None, 92.7960309200272, None]"
CC1CC2=C(CC=CC2)C1,"[85.7729501920309, None, None, None, None, None, None, None, None, None, None, 100.365671987035, None, None, 93.15998614, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(O)cc(C=O)c1,"[103.222720463955, None, None, 112.907694370008, None, None, 98.6243345120081, None, None, None, 90.4253019180202, None, None, 111.837164016036, 89.3874020320011, None, 90.2696796860207, 112.06557729203]"
C=CC(=O)C#N,"[None, None, None, None, None, 109.003333372021, None, 110.309807110004]"
C#CCNC(=O)CC(C)=O,"[None, 115.119663595024, 87.422043844005, 100.466700935994, None, 83.8615577779343, 80.8827725550357, 86.5893394008959, None, None, 80.5633704740573, None, 111.46191363402, 90.0136560140251, None, 94.7864894680669, None, None]"
CC(C)[C@H](C)CCCO,"[85.9241798609701, None, None, None, None, 86.8290478389684, 84.96973867199, 94.9584269339895, None, None, None, 93.6820736280017, None, None, None, None, 98.8081946490076, None, None, 94.8963035430036, None, 95.6794347749883, None, 93.1737913380008, None, 103.464311428987]"
CN1CCCNCC1=O,"[95.5827983890182, None, None, None, None, None, None, None, None, 91.8855153610431, None, None, 91.681574936023, None, 98.7899968880535, None, 91.0590860080252, None, 94.9866648390252, 84.493459341051, None]"
C[C@@H]1CC2CCC1(C)CC2,"[None, None, None, None, None, None, 92.9422405170147, None, None, None, None, 99.536732598023, None, None, None, 96.5265719250253, None, None, None, None, None, None, 100.242052714026, None, None, None, None, None, None]"
CNN1CCN(C)CC1,"[64.8957257619852, 65.0024022920013, None, None, None, 82.5971271430234, None, None, None, 91.615686491011, None, None, 79.2882721860307, 92.9880486740061, None, 92.0681204800102, None, 91.9294409910036, None, None, None, None, None, None]"
C=Cn1cccc1C=O,"[None, 97.8142203930202, None, None, None, None, 108.218319613005, None, None, 110.338672524002, None, 110.105239176021, 116.75997212102, None, None, None]"
CCC(C(=O)O)=C(C)C,"[75.2590368970377, None, None, None, 105.648670258001, None, None, None, 100.175536760015, None, None, 85.5081413940217, None, 107.070605652014, 84.5681329120408, None, None, None, None, None]"
C=C(C)[C@H](CC)C(=O)O,"[None, 99.3152219210116, None, None, 88.8847673230216, None, None, 109.844822941001, 109.889376080031, None, 87.1528424830426, None, None, None, 96.1670092680414, None, 98.6431597820319, None, None, None]"
O=C1CCCC(=O)C12CC2,"[None, None, None, None, None, None, None, None, None, None, None, 90.0494240270061, None, 97.4377149930077, None, None, None, 109.612017102018, None, None, None]"
C=CC/N=C/N(C)C,"[None, 86.6476977381052, 66.5197190540941, None, 93.028209250083, 83.1920056750552, None, 109.342188232128, None, 106.202133196102, 72.827439522113, None, 98.1926083200993, 90.6097895641251, None, None, None, None, None]"
CCCCCC/C=C/O,"[89.2418199440119, 87.5117776309925, 87.5381330089616, 87.9027157379685, 73.4373782699998, 100.575259993005, None, 110.378205590938, 100.11341336903, None, None, 97.0304616520372, None, 97.3084481390131, None, 97.0480319040285, None, 97.4540302270379, None, 83.8534001610262, None, 107.833656596013, 107.652934004006, 80.8865376090261]"
C#C[C@H](N)CCCC(=O)O,"[None, None, None, None, 88.4266857530011, 83.1662778060132, 93.618695219019, None, 109.864903228986, 131.733591879025, None, 98.4731048429975, None, 97.713818953024, None, 93.197636680012, None, 90.9097388660099, None, 112.48726334]"
N#CC1(C2CC2)CC1,"[None, None, 100.360651915012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C1(C2CC2)CC1,"[92.1559717399667, 100.241425204992, None, None, None, None, None, None, None, None, None, 98.1480551809978, None, None, 103.338809628983, None, None, None, None, None, None, None, None]"
O=C(O)C1(C2CC2)CC1,"[None, 110.676899875005, None, None, None, None, None, None, None, None, 111.165729386019, 103.204522703001, None, None, None, None, None, None, None, None]"
CCC1=N[C@H](C)O[C@@H]1C,"[80.3267995810482, 100.902819690998, None, None, None, None, None, None, None, 99.949633520015, None, None, 86.5855743470481, None, None, 102.441471759037, None, None, None, 100.72711717105, None, None]"
CC[C@@H]1O[C@H](C)N=C1C,"[90.8338102770232, None, None, None, None, None, None, 103.808186361011, None, 101.056559396038, None, None, 98.8289024460266, None, None, None, 102.972971882015, None, None, 91.9463837340322, None, None]"
C[C@H](N)C1CCC1,"[None, None, None, None, None, None, None, 100.734019770032, None, None, None, 99.3353022090322, None, 97.8167304290139, None, None, 98.6877129210264, None, None, None]"
NCCC1CCC1,"[86.3602986160104, None, 88.8295465309827, None, None, None, None, 98.2679094000162, None, 90.4240469000233, None, 97.3630414220179, None, 96.6583488150136, None, None, 98.5954690980453, None, None, None]"
O=c1cc2n([nH]1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 119.31330624203, 79.4871925390279, 90.9204065190186, None, 98.899810963026, None, 98.3444654980369, None, 88.8496268190034, None]"
CCO/C=C1/C=CCC1,"[None, 52.5614088579867, None, None, None, None, None, None, None, 101.489540606015, None, None, 93.7209791860461, None, 107.457778705035, 113.287337315048, 112.962915162047, 77.5325020040406, None, 82.7351791230315, None]"
CCO/C=C1/C=CCCC1,"[87.8305522030081, 52.664947842975, 100.708291901026, None, None, None, None, None, None, None, 101.543506380022, None, None, 93.9293121740195, None, 107.366162391017, 108.825748325006, 108.732876993026, 79.5072728270128, None, 97.5205461810126, None, 85.5344967720265, None]"
COC(OC)C1=CCCC1,"[None, 74.0887326120318, None, None, 100.727744680012, None, None, None, None, None, None, None, None, 82.3517711240721, None, None, None, 112.444592728036, 81.7939156230181, None, 95.1749175390136, None, 85.7120818190419, None]"
CNc1c(N)cccc1N,"[64.9547116080503, 100.853246480016, None, 102.952264085067, None, None, None, None, None, None, 91.1808227540745, None, None, 84.2543784120482, 87.2168484010594, None, 112.25131995606, 110.720825505072, None, None, None]"
C/C(=C(/C)C(C)C)C(C)C,"[94.4375944640203, None, None, None, 73.3526645550354, None, None, None, None, 85.7823628270071, None, None, None, None, None, 87.1271146140362, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](N)CCC(=O)OC,"[None, None, None, None, 86.5811817840235, 94.1495678329985, None, 101.196493903006, 93.1612411579969, 109.460159924045, None, 106.46066690402, None, 99.5612054490326, None, 97.853125951029, None, 92.5751477520141, None, 98.1976283920153, None, None]"
C=C[C@H](N)CCC(=O)O,"[None, None, None, None, 85.8087182050119, 94.2819722320209, None, 110.909705713988, 108.803785510025, None, 106.886118006016, None, 100.595340281026, None, 96.7738104710075, None, 91.620706563034, None, 111.448735945018]"
CCC(=O)CC1OCCO1,"[84.589468217987, 84.4432586208924, None, 85.9448876579892, 80.682597184006, None, None, None, None, None, 100.33931660903, None, None, 89.3183760420327, None, 94.3673134560194, None, 92.9698509130164, None, None, None, None]"
CNc1ccc(N)cc1N,"[63.859708402997, 101.403571873018, None, None, None, 104.365414353031, None, None, 107.042367747014, None, 91.1180718540189, None, None, 78.6168375560494, 110.341182559996, 112.297128113016, 86.7970448800492, None, 112.257595046044, 82.1390455730385, None]"
CCC1=C(CC)C(=O)NC1,"[75.0299961119739, 105.181803562003, None, 109.113774955992, 77.0279847679946, None, None, None, None, None, 99.982891497038, None, None, 82.6379152280274, None, 86.0063835400122, None, 100.478623607035, None, None, 107.410715530011, 75.9976149900278, None]"
C[C@]1(CO)CCOO1,"[None, None, 98.8734555850211, None, None, None, None, None, 103.725982682004, None, None, 94.5687438450102, None, 105.621059862035, 99.4909244410317, None, 94.465204860022, None]"
CC(C)=CCCOO,"[97.3981819260005, None, None, 99.7111801000106, 72.0838413569929, 70.3613291520258, None, 87.3040721520175, None, None, None, None, None, 106.274924240025, 81.9884434130263, None, 95.0324729960165, None, None]"
CCC#C[C@H](O)CC(C)C,"[79.064878982024, 124.104964965988, None, None, None, None, 87.9566815120106, 86.9288217700018, None, 101.261754839019, None, None, 87.3479977820136, None, None, 104.433812834036, 98.9016934900212, None, 94.2474592370367, None, None, None, None, None, None]"
CC[C@H](C(=O)OC)[C@H](C)O,"[91.3138546619883, None, None, None, 103.23150559004, None, None, None, None, 100.131611130019, None, None, 99.8592722240291, None, None, 98.4982052030412, None, None, None, 101.721091427037, None, None, 106.239156227044]"
CC[C@H](O)[C@H](C)C(=O)OC,"[90.5457836460013, None, None, None, None, None, None, 103.417875762998, None, 101.734896625002, None, None, 97.880736346995, None, None, 105.621059862, None, 102.200508303004, None, None, 98.4749873699928, None, None]"
CC1(C)CC[C@H](O)C1,"[83.3821409019676, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.3983107430203, None, 94.6791854290168, None, None, 101.936327013993, 95.3299122620146, None]"
CCN1CCCCN1CC,"[81.4889462490033, 58.488858871967, None, None, None, None, None, None, None, None, 99.1420294370208, None, None, 92.7684205239899, None, 90.8407128760058, None, 94.3986889060115, None, None, None, None, None, None, None, None, None, None]"
CC(C)N(C(C)C)N(C)C,"[81.2216274150005, None, 58.7448825439983, None, None, None, 53.1475022640408, 67.5231059449863, None, None, None, None, 90.3569034370145, None, None, None, None, None, None, None, None, None, None, 91.57991847803, None, None, None, None, None]"
CN(C)N(C)C(C)(C)C,"[63.1732135570181, None, 56.2122562200433, 66.2166322070389, 59.4420450430216, 87.2388112160396, None, None, 91.742443309012, None, None, None, None, None, 89.777085121016, None, None, 100.406460072039, None, None, None, None, None, None, None, None]"
CC(C)N(C)N(C)C(C)C,"[80.282246442018, None, 60.9380264990256, 62.041187320987, 56.1965684950116, None, None, None, None, None, None, None, 89.2838630470128, None, None, None, 90.8225151150161, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCN(C)N(C)C,"[89.1891091880023, 80.0908561970019, 63.9287343930368, 63.7662095619834, 57.076963622036, 64.4181914130495, None, 99.8266417560401, None, None, 97.1076452590207, None, 90.8959336680447, None, 91.9457562250337, None, None, 91.11367929103, None, None, None, None, None]"
CN(C)N1CCCCCC1,"[61.4682716040423, None, 55.8991292290492, None, None, None, None, None, None, None, 90.3374506580636, None, None, None, None, None, 87.1572350460315, None, 93.8295382430217, None, 94.3754710730345, None, None, None, None, None, None, None]"
C=C(OC)C(C)(C)C,"[None, 100.076390338016, 65.6035559139816, 97.1371381819819, 77.2752233139767, None, None, 110.476724504011, None, 97.2162043160319, None, None, 100.963688064023, None, None, None, None, None, None, None, None]"
C=C(C)OCCC,"[None, 102.836802428967, 101.720463918003, None, 87.5519382069624, 90.3619235090018, 117.582636420012, None, 91.4575542230179, None, None, 95.5576980290102, None, 98.1719005230446, None, 100.124081022038, None, None]"
COC(=O)C1=C[C@H](C)C1,"[93.5948498770435, None, None, 106.328890013996, None, None, None, None, None, None, None, None, 111.391632626019, None, 99.970341317034, None, None, 92.0172922510315, None]"
COC(=O)C1=CC[C@@H]1C,"[93.4831532749688, None, None, 106.783834038989, None, None, None, None, None, None, None, None, 111.318214073026, 87.0800514390124, None, None, None, None, None]"
CC[C@@H]1CC=C1C(=O)OC,"[89.4401127880107, None, None, None, None, 106.774421404013, None, 98.7460712579861, 93.4831532750045, None, 99.9326907770221, None, None, 97.0963500970135, None, None, 87.1892380050221, None, 111.251698119016, None, None, None]"
COC(=O)C1=C[C@@H](C)[C@H]1C,"[93.3551414390424, None, None, 106.311319762005, None, None, None, None, None, None, 97.685581048024, None, None, 110.86640759299, None, 99.1445394730145, None, None, None, 99.3371847360275, None, None]"
CC[C@@H]1C=C(C(=O)OC)C1,"[89.338456329982, None, None, None, 106.330145032028, None, 101.482638006997, 93.58606475103, None, None, 100.077645356013, None, None, 97.2293820049987, None, None, 111.434930747017, None, None, None, 92.1314988890285, None]"
c1cncc([C@@H]2CO2)c1,"[None, None, None, None, None, None, None, None, None, None, 112.139623354021, 106.451254269008, 105.765386932028, None, 103.083413466022, None, 111.251070610017]"
CC(C)=C[C@H](O)C(C)C,"[97.5199186719785, None, None, None, None, None, 88.9707360560186, None, None, None, None, None, None, None, 107.049270345996, None, 103.587303192998, 95.907848051018, None, None, None, None, None, None]"
c1c[nH]c(C2=NCCO2)c1,"[None, None, None, 131.259822584009, None, None, None, None, None, None, None, 117.878193159015, 117.98926225202, 100.648678545998, 83.5183103550161, None, None, None, 118.351334944997]"
Cc1ccc(C#N)cc1N,"[104.862401481024, None, None, None, None, None, None, None, 107.553787582007, None, 89.1684013910189, None, None, 111.293741222017, 113.83954523501, 113.506965465029, 93.7686698700327, None]"
CCOCC#CC=C(C)C,"[88.9537933129901, None, 68.658897235008, 112.800390331029, None, None, None, None, None, 101.308818014008, None, None, 95.048788230011, None, 78.3708540280284, None, None, 83.7260158339911, None, None, None, None, None]"
CCCCO[C@H](C)NC=O,"[89.1564787200134, None, 83.3294301460293, 84.1552319900132, None, None, None, 97.9842753320546, None, 100.32739393806, None, None, 96.9652007160593, None, 98.5383657790468, None, 91.0810488230411, None, None, 99.0014674210547, None, None, 107.10888370106, 90.0017333430552]"
C=C1CCCC(C)(C)C1=C,"[None, None, None, None, None, 73.7159922660455, None, None, None, None, 110.23513353905, None, 84.7055573830506, None, 96.9488854820291, None, 98.0112582190221, None, None, None, None, None, None, None, 109.058554164024, None]"
CN(C)C[C@@H]1CCCCN1,"[79.5637486369773, None, 79.9364889830349, None, None, None, None, None, None, None, 91.4130010840234, None, None, None, None, None, 90.517545741037, None, None, 98.481889969011, None, 97.6240851660366, None, 98.5879389900286, None, 90.6932482610214, None, 94.0052407630061]"
CN1CC(=O)NC(=O)C1,"[80.9825464859621, None, None, None, None, None, None, None, None, 92.411995411998, None, None, 77.9385003270143, None, 108.350724011992, None, None]"
CN[C@H](C#N)C(C)C,"[85.2897682620024, None, None, None, None, 89.559339497995, None, 93.6318729080214, None, None, 97.3122131930392, None, 96.7405524940201, None, None, None, None, None, None]"
O=c1[nH]ccc2c1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 96.3182389370162, 111.508976809008, 114.965296381021, 84.0981286710147, None, 95.3449724780123, None, 85.6869814590339, None]"
C=CCC(CC=C)C(N)=O,"[None, None, None, None, None, None, 86.1525931370355, 100.612910533017, None, None, None, None, None, None, 89.0943553290275, None, None, None, None, None, 112.341053743012, None]"
CCc1cn[nH]n1,"[80.8080989840102, 109.07988946997, None, None, None, None, None, 100.213187299956, None, None, None, None, 117.479097435023, 109.851725540019]"
C=CCC(CC=C)OCC,"[None, None, 71.1068098439628, None, None, None, 86.3816339219922, 86.2341693069722, 86.8296753480025, None, None, None, None, None, 93.8653062560028, None, None, None, None, None, 93.2246195670152, None, 101.259244803026, None, None]"
CC(C)COC[C@H](O)CN,"[89.1790690440277, None, 84.6559841719974, 86.5830643110187, 85.9624579100161, None, None, None, 89.4959610890123, None, None, None, 96.2843534510304, None, None, None, 94.3955513610195, None, 94.9854098210283, None, None, 105.676908163037, 92.9554182060171, None, 101.246067114023, None]"
CNC[C@H](O)COC,"[85.4403704220145, 85.8463687449882, None, None, None, 86.5767892210346, 86.2373068519999, 91.4826545830258, None, None, 95.6712771580445, 92.936592936029, None, None, 105.814960143045, 95.6637470500279, None, 96.1575966330294, None, None]"
CC(=O)n1ccoc1=O,"[None, None, 79.901348478981, None, None, None, None, None, None, 96.3803623280021, None, None, 122.152784466995, 119.872416761009]"
O=C1C=CC=C(O)C1,"[None, None, None, None, None, 114.185930203027, None, None, 114.94772612903, 109.706770961028, 115.637986029035, None, 72.6956626320177, None]"
CO/C=C1/C=CCC1,"[51.0955478340137, None, None, None, None, None, None, None, None, None, None, 107.561317690023, 113.28043471603, 112.976092851014, 77.5350120400342, None, 82.7414542130157, None]"
CC(=O)N1CCN(C)CC1,"[86.0565842599925, None, 94.6540850689731, None, None, None, 82.0750396549861, None, None, None, 98.3049324310297, None, None, 91.8729651810392, None, 92.3059463910161, None, 92.3272816970336, None, None, None, None, None, None]"
C/C(C=O)=C(/C)C1CC1,"[None, 92.5638525900427, None, None, None, None, None, None, None, 87.3800007410398, None, None, 86.7474716690317, 83.0809365820146, None, None, 86.5485513160345, None, None, None, None]"
O=C1CCC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 90.3468632930042, None, 98.3005398680052, None, 99.4658240810237, None, None, 108.065834925998, None, 109.406821659001]"
NCCCn1cccc1,"[87.1578625549943, 82.3994618079874, 82.7358066319943, 82.8424831620103, None, None, None, None, None, 96.2291326589915, None, 90.2684246680239, None, 97.9152493420148, None, 91.9012030860035, None, 117.755201395004, 117.516120466001, None, None]"
CC(=O)C1C(C)(C)C1(C)C,"[83.3896710100199, None, 93.3243934979773, None, None, None, None, None, None, None, 95.0870662790214, None, None, 101.706658720002, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCO[C@H](C)OC,"[None, 95.1140491659889, 68.8810354210178, None, None, None, 82.6065397779639, 109.664100348993, None, 106.282454348006, 78.8082278009943, None, None, 102.279574437018, None, None, 94.840455242002, None, None]"
C[C@@H]1CCCC(C)(C)N1C,"[None, None, None, None, None, 79.3196476359872, None, None, 76.3872980789713, None, 99.81032652201, None, None, None, 98.2992848500083, None, 96.8221286640281, None, 98.5201680180214, None, None, None, None, None, None, None, 90.5495487000275, None, None]"
COC[C@H](O)CN,"[84.5687604209679, 86.0145411569916, None, None, None, 89.4187774819932, 95.4541590439863, None, None, 94.9276789929958, None, None, 105.664357982997, 92.9962062909855, None, 101.223476790009, None]"
ON(O)c1ccncc1,"[53.8998855550317, None, 79.3447479959951, None, None, None, None, None, None, 67.8525481700463, None, 113.523908208022, 106.266139114047, None, None]"
ON(O)c1ccccn1,"[45.1467625139803, None, 77.7697004060124, None, None, None, None, None, None, 66.4494380459862, None, 113.670745314008, 110.976221667998, 113.315575220013, 107.336669467984]"
C=CC1=NC(C)(C)CO1,"[None, None, None, None, 70.365721714979, None, None, None, None, 110.675017348009, None, 111.188319709997, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(=O)C[C@H](C)O,"[91.7506009260271, None, None, None, None, 86.2492295230055, None, None, None, 100.347474226009, None, None, 99.65093923602, None, None, 100.066350194006, None, None, None, None, None, 101.506483349008, None, None, 108.144273551014]"
C1CN2CC(C2)N1,"[None, None, None, None, None, None, None, None, 86.8196352040278, None, 95.5859359340103, None, None, None, 101.535348763006, None, None, 90.107154855003]"
CCC(=O)C(C)(C)NO,"[82.9692399800113, 82.4929606489653, None, 75.6004017929962, 66.8221783919725, None, 58.1707118089855, 62.678108955984, 100.412107652989, None, None, 87.9660941469869, None, None, None, None, None, None, None, 79.0404061310144, 71.7223961730137]"
C1CN=C2NCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.4609328260205, None, 83.0545812040098, None, 99.3754627850021, 88.4975942700004, None, 98.1863332300081, None, 97.893286526999, None, None, 97.4289298670299, None]"
O=c1[nH]c2ncccc2o1,"[None, None, None, None, None, None, None, None, None, None, None, 98.8433351530259, 108.690833890025, 113.24843175704, 113.818209929028]"
CC1=CC=CC[C@@H]2O[C@H]12,"[101.519033529012, None, None, None, None, None, None, None, None, None, 84.7281477070292, None, None, 105.304167817015, 106.588678740018, 108.051402219034, 79.784631805026, None, None, None]"
C=CC/C=C/CCCC,"[None, 85.3914247200311, 85.3864046480081, None, 99.6609793799947, 74.1665437280137, 87.8286696760128, 89.1502036300292, 109.578759125031, None, 106.652684658035, 74.3215384510504, None, 107.255720807046, 106.228488574035, 83.8703429040191, None, 97.4490101550506, None, 96.9921836030268, None, 100.124708531037, None, None]"
CO/C=C/C#N,"[67.6184873129952, 106.14753991299, None, None, None, None, None, None, 109.789602149033, None]"
C=C(C#N)COC,"[None, None, None, 93.0288367590101, 73.4091403649998, 87.1434298479594, 113.534575861031, None, 80.0437930220137, None, 96.3370642070044, None, None]"
C#CCOCC(=C)C#N,"[None, 119.709264420993, 74.9415173429476, 74.5311264570206, 94.2612644350018, None, None, None, 133.306756942013, 83.6896203120117, None, 82.0888448530226, None, 113.201996091014, None]"
CC1=CCC(C)(C)C=C1,"[102.652314782969, None, None, None, 64.1289097639951, None, None, None, None, 86.6169497970045, None, None, 109.330893070014, 76.3301947600085, None, None, None, None, None, None, None, 108.949995107013, 109.421254366]"
C=CCOC(=C)C#N,"[None, None, 53.1336970660043, 92.4772563480116, None, None, None, 109.920124021025, None, None, 81.6251157020162, None, 114.15267222604, None]"
C=CC(=O)OCCNC=O,"[None, 104.806553179987, None, None, 96.4594284620165, 82.7822422980197, None, 100.914114853041, None, 110.481744576069, None, None, 97.6686383050311, None, None, None, 110.358752812023, 93.020051633068]"
O[C@H]1C=CC=CC=C[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 106.301279617994, None, 105.301030272023, 95.7879938319995, 102.911476000028, 102.893278239002, 95.8105841560138, 105.299775254026, None, 106.211545831007]"
CO/N=C/C(=O)NC#N,"[66.1632939420309, 57.8186792599112, None, None, None, None, None, None, 98.040751142019, None, None, 108.970075394998, 107.026052513055]"
CCCC[C@@H]1C=CC=CN1,"[89.0636073879625, 86.301312769981, 88.5565801159942, None, None, None, None, None, None, None, 99.7651458740171, None, None, 97.0097538550181, None, 95.905965523987, None, 97.9008166350156, None, None, 110.328004870994, 109.053534092001, 114.796496460019, 107.519902095985, 77.3787622990007]"
C[C@@H]1C[C@H](O)CC(C)(C)N1,"[None, None, None, None, None, None, 79.9277038570214, None, None, None, 100.879601858021, None, None, None, 99.1526970899939, None, None, 103.984516389994, 99.0196651820087, None, None, None, None, None, None, None, 95.850117223021]"
C=CO[C@@H](C)C(C)(C)C,"[None, 100.947372830028, None, None, None, 86.8842686310073, None, None, 114.207893018007, None, 106.495807408003, None, 99.0202926910071, None, None, 100.000461749029, None, None, None, None, None, None, None, None]"
N=NCNN,"[None, 42.8293717770169, 53.8201919120189, 66.4255927040107, 63.8540608220113, 67.7414790770057, None, 78.7429668650163, 79.7520013370013, None]"
CNC1=NC(=O)NOC1,"[90.0268337029918, None, None, None, None, None, None, None, None, 91.3822531430296, None, None, 101.453145084, 91.1419171960301, None, None]"
CN1OCC(N)=NC1=O,"[79.3648282840514, None, None, None, 109.989150011029, None, None, None, None, 94.0673641540276, None, None, None, None, 105.776054585001, None]"
COC(CNC(C)C)OC,"[None, 88.905475120005, 79.6133218479948, 83.8941882459589, 83.028225826005, 82.4540550910279, None, None, None, None, None, None, 94.8843808720337, 89.6064026730188, None, 94.3974338880504, 89.3792444150217, None, None, None, None, None, None, None, None, None]"
O=c1ncc2c([nH]1)CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 101.692226013038, 97.3668064760441, 84.1219740130258, None, 95.8130941920432, None, 87.9478963860328, None]"
Cc1nc(N)nc(N)c1N,"[None, None, None, 110.924765930021, None, None, 109.231119139016, None, 105.986897609039, None, 91.4788895290354, None, None, 99.2926315970329, None, 86.9162715900335, None, 80.0582257290486, None]"
CCN1CCC[C@@H]1CNC,"[80.8005688759935, 76.8573023199974, None, None, None, None, None, 82.1007675239211, 82.0982574879988, None, 99.9050803810204, None, None, None, None, 89.5787922770172, None, 95.7472057470312, None, 95.9505186630172, None, None, 86.7292739080063, None, 92.6372711430356, 91.4588092410147, None, None]"
NCc1cc(=O)c(O)co1,"[75.5545936360049, 105.719578774965, None, None, None, None, 119.519756703008, None, None, None, 98.1229548210255, None, 73.9845661179738, None, 115.368784668001, 92.7558703440216, 114.431913731012]"
CCN1CCC[C@@H]1CCN,"[80.8997152980286, 77.3517794119975, None, None, None, None, None, 80.2056903439616, 85.9612028920193, None, 99.8699398770378, None, None, 89.3848919960431, None, 89.115690635045, None, 95.253983673028, None, 95.401448288048, None, None, 96.648308671039, None, 89.7864977560279, None, 97.9052091980402, None]"
CC1=C(C)[C@H](O)CC1,"[106.246686335025, None, 106.126832115971, None, None, None, None, None, 86.9922001790202, None, None, 87.1390372850061, None, None, None, 103.156204510016, 95.6612370139985, None, 84.8749848130152, None]"
CCCC/C(C)=C/C(C)=O,"[88.9205353360027, 87.6661448449951, 72.4252062529871, 94.7224835499788, 96.6144231849818, None, 96.412992795991, 82.5751643279718, None, None, None, None, 96.6313659280104, None, 97.251972329013, None, 82.530611189013, None, 85.9091196450081, None, None, None, 94.7839794320019, None, None]"
CC1=CC(=O)CCCCC1,"[95.2313933490137, None, None, None, None, None, None, None, None, None, 85.8419761819993, None, None, 102.755853768028, 87.2990520800302, None, 93.9983381640592, None, 96.7204722060351, None, 94.3616658750337, None, 83.0483061140257, None]"
CCCCC/C(C)=C/C=O,"[89.3409663660113, 86.7713170109715, 87.7119530019865, None, None, 97.1572184699668, None, 97.4872882039896, None, 100.206912210007, None, None, 97.0919575339889, None, 96.316356410021, None, 96.9457479370014, None, 81.9169073869929, None, 85.9204148070153, None, None, 105.92163667299, 86.6244799050212]"
CC1(C)C=C[C@](C)(O)CC1,"[71.7060809389836, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.299018928008, 108.406572313029, 101.79827503402, None, None, 103.749200515017, 97.3103306660083, None, 96.6771740850374, None]"
CC1(C)COC2(C=C2)OC1,"[89.7086866399746, None, None, None, None, None, None, None, None, None, None, 101.025811455009, None, None, None, None, None, 95.1862127010207, None, 106.326379978002, None, None, None]"
C=CC(OC)(OC)OC,"[None, 95.5865634430087, 77.956698088004, 86.9219191709836, None, None, None, None, 108.874066518026, None, 107.770905696029, 95.360660203044, None, None, None, None, None, None, None, None]"
C1=CC12OCCCO2,"[None, None, None, None, None, None, None, None, None, 106.397916004036, None, 94.6020018220333, None, None, None, None, None]"
NC(=O)C=O,"[None, None, 78.6350353170035, None, 119.876809323998, None, 92.2388029280073]"
CC1CCC(C(N)=O)CC1,"[88.1662695180165, None, None, None, 84.8925550650065, 99.7971488330076, None, None, None, None, None, None, None, 94.9621919880156, None, None, None, None, 89.8687014349987, 111.278053497021, None, None, None, None, None]"
CC[C@H](O)c1ccc(C)o1,"[91.050300881976, None, None, None, None, None, None, 112.233749703998, None, None, 100.322373866037, None, None, 98.306814958025, None, None, 105.129720315027, 118.255326068026, 118.151787083037, 86.4217944980335, None, None]"
OCCCc1cn[nH]c1,"[96.087943134027, 86.9407444410074, 79.6428147710273, 108.487520974003, None, None, None, None, None, 104.540489364017, 93.5358640310141, None, 98.5107553830451, None, 87.6435545210165, None, 116.369661523042, 108.103485466046, 118.008087522043]"
C/C=C(\C)C(=O)/C(C)=C/C,"[99.9038253629523, None, None, 88.4649638019758, None, 88.4768864729813, 95.6712771580088, None, None, 82.4120119879914, None, None, 102.943478959018, 87.4992274509885, None, None, None, None, None, None, None, None, None]"
CC/C=C(/O)C(=O)O,"[68.0050328569823, 102.014138129975, None, 110.371302991991, 103.112278879984, None, 111.441833345999, 100.710174427985, None, None, 75.2546443340131, None, None, 84.8800048850025, None]"
C[C@H](CCN)N(C)C,"[None, None, 80.5740381269947, 86.3571610710184, None, 77.7376974469862, None, 100.103373225019, None, None, None, 96.8202461370329, None, 90.5664914430204, None, 99.3447148440084, None, 89.8417185480311, None, None, None, None, None]"
CN[C@@H](C)C[C@@H](C)NC,"[82.4170320600144, None, None, None, None, None, None, 82.4076194250381, 90.3945539770265, None, None, 93.06334975403, None, 99.8555071700029, None, None, 97.3159782470297, None, None, 99.8661748230473, None, None, 93.0300917770069, 90.4014565760447, None, None]"
CC(C)(C)CCCCN,"[85.8871568299922, None, None, 83.9230536600287, 87.2162208920253, 86.4970955780218, 81.0126669179931, 86.4556799840193, 100.058820086025, None, None, None, None, None, None, None, None, 97.3661789670457, None, 94.832925134021, None, 97.4690904430355, None, None, None, 98.2785770530249, None]"
CC(C)ON1C[C@@H]1C(N)=O,"[88.1474442479927, None, 70.877769059006, 55.045716989028, None, None, None, 104.853616355047, None, None, None, None, None, 94.746956401024, None, None, None, 107.462171268024, None, None, 115.358117015028, None]"
COc1cc(C)[nH]c(=O)n1,"[94.6396523620096, 107.048642837034, None, None, 106.402936075987, None, None, None, None, None, None, None, None, 117.408816427023, 91.6803199180618, None, None, None]"
C/C=C(\C)C(O)/C(C)=C/C,"[None, None, None, None, 80.4064932239897, None, None, None, None, None, None, None, None, None, None, None, 79.4244416390079, 104.763255058989, None, None, None, None, None, None, None]"
CN(N)c1cccnc1N,"[54.2255627260298, 47.61977548305, 78.7090813790306, None, None, None, None, None, None, None, 89.7607698870215, None, None, 77.2664381880702, None, 107.358632283036, 112.675516040095, 106.533457948015, 86.9570596750376, None]"
CC1(C)CC[C@H](C=O)CO1,"[88.4241757169718, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.954154899988, None, None, 88.9443806780138, 94.374216055002, None]"
CN1N[C@@H]2CCCC[C@@H]21,"[67.8952187819742, None, None, None, None, None, None, None, None, None, 94.8931659980115, None, None, 77.1836070000297, None, 95.3870155810131, None, 95.6323716000001, None, 97.5619617750151, None, 95.3029293750114, None, None]"
O[C@@H]1C2C[C@@H]3CC[C@H](C2)C31,"[None, None, None, None, None, None, None, None, None, None, None, None, 101.361528770017, None, None, 97.2758176710241, None, None, 94.6716553210001, None, 94.7770768330193, None, None, 96.835933862029, None, None]"
CC(=C1C=CC=C1)C1CC1,"[97.2494622930193, None, None, None, None, None, 105.145408039988, None, None, None, None, 79.3616907390237, None, None, 114.055408331035, 114.290724206012, None, None, 84.0121599380177, None, None, None, None]"
NCCc1n[nH]c(CN)n1,"[87.8600451260049, 73.3488995010092, 109.472082594979, None, None, None, 104.452638103989, 79.6095567940043, None, None, 98.1009920060096, None, 91.1375246330055, None, 89.8072055530112, None, 105.057556779995, 79.970374468985, None, 99.1953677019931, None]"
CNCCc1nc(N)n[nH]1,"[83.5026226300201, 86.5083907399932, None, None, None, None, 113.992657431015, None, None, None, 93.0018538720426, None, None, 93.6908587540152, 91.6025088020443, None, 88.6808268980372, None, 94.711188388043, None, 94.2844822680145]"
NCCC1=NC(=O)C=N1,"[87.0838164930386, 69.3987303460306, 108.522033969023, None, None, None, None, None, None, 98.7793292350448, None, 82.5092758830312, None, 82.9466496560327, None, 109.906318823024]"
CCN(C(C)=O)[C@H](C)OC,"[81.3201463280372, 90.3575309460129, 92.8995699049798, 84.7846235169936, None, None, None, None, 86.2893900990468, 98.9437365930221, None, None, 92.7207298400389, None, 97.1917314650224, None, None, None, 100.504351476041, None, None, 95.1190692380476, None, None]"
C=CC[C@@H]1C=CCC1=O,"[None, 100.129101094026, None, None, None, None, None, None, None, 109.714928578008, None, 106.057806126003, 85.4573131650074, None, None, 112.474085650997, 111.986511158015, 79.2474841010267, None]"
C=CC[C@@H]1CC=CC1=O,"[None, 100.301666068982, None, None, None, None, None, None, None, 109.554286274021, None, 106.128714643038, 85.677568824022, None, None, 83.3011922410293, None, 110.985006794011, 115.07887551002]"
CO[C@@H]1COCCN1C=O,"[86.0898422370155, None, None, None, None, None, None, 94.9226589210441, None, None, 95.6894749190342, None, None, None, 95.9505186630172, None, 99.7551057300424, None, 94.4068465230623, None, 92.7903833390058]"
CO[C@@H]1CCCN1C=O,"[87.65233964703, None, None, None, None, None, 98.3739584209982, None, None, 96.4694686060268, None, None, None, 98.747953785017, None, 97.3762191110203, None, 91.227885929027, None, 92.5111418340331]"
CO[C@@H]1CCCCN1C=O,"[86.7920248079548, None, None, None, None, None, None, 97.2080466989812, None, None, 97.7433118760209, None, None, None, 99.7350254420218, None, 98.3061874489909, None, 98.2779495439909, None, 93.1499459959897, None, 92.5086317980037]"
OCCNC1=NCCC1,"[99.5361050890246, 83.5038776480169, 90.3380781670264, 107.619676027019, None, None, None, None, None, 106.082278977048, 90.9649596580131, None, 94.2393016200216, None, 97.8794813290338, 87.5964913460283, None, 96.1337512910183, None, 91.2485937260461, None]"
N=Cc1cccc(O)c1,"[None, 108.556546963972, None, None, None, None, 113.69584567398, None, None, 91.2078056410064, 96.8742119110037, 113.343813125013, 111.259228226997, 112.711911562003, 89.4432503330027, 113.734751231989]"
CC1(C)C=CC(=O)/C1=C/O,"[67.3656011860273, None, None, None, None, None, None, None, 112.932167220982, None, None, None, None, None, None, None, 111.684051819994, 114.916350679002, None, 82.2275243419934]"
CC(=O)CC(C)(C)C=O,"[85.1573638629799, None, 83.6306344659822, 68.4430341390179, 74.7651873139647, None, 82.1472031900179, None, 95.0914588420103, None, None, 92.3216341160121, None, None, None, None, None, None, None, None]"
C[C@H](O)C(C)(C)OO,"[None, None, None, None, None, 71.7267887360026, 43.5390844559729, 100.41399018002, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@](C)(OCC)C(C)=O,"[None, None, None, None, 85.21383967298, 87.3235249310041, None, 85.8840192850002, None, 109.915103949037, None, 108.713424214039, 100.56145479504, None, None, 93.3714566730368, None, 101.047146761026, None, None, 94.3051900650336, None, None]"
C#CCOCC#CC,"[None, 120.752811887998, None, 74.1935266149813, 121.016365667975, None, None, 133.185647704997, 84.1966475840157, None, None, None, 90.5219383039902, None, None]"
OC[C@H](O)c1ccoc1,"[98.3695658580092, None, None, None, None, None, None, None, None, 103.801283762028, 93.6237152910063, None, None, 106.127459625005, 118.544607717009, 117.862505434019, 117.875683123021]"
C#C[C@H](C)C(C)C,"[None, None, None, None, 88.6789443710063, None, 131.326338538019, None, 100.503723967007, None, None, 96.0578227020317, None, None, None, None, None, None]"
C#CCC[C@H](C)CC,"[None, None, 77.8406089230117, None, None, None, 88.7316551269802, 131.500158531008, 87.4371040600027, None, 97.6899736110129, None, None, 99.4344486309959, None, None, 96.5209243440039, None, 98.9813871329983, None, None]"
CCN1CCCCN1C,"[82.0386441330423, 60.5546184999949, None, None, None, None, None, 60.9512041879923, None, 100.122198495043, None, None, 93.1386508340539, None, 91.0327306300204, None, 99.483394333015, None, 99.7287503520376, None, 92.5494198830434, None, 93.1210805820269, None, None]"
C/C=C/C(=O)NC(N)=O,"[103.242173243013, None, 102.626586913998, None, None, None, 106.938201252991, None, 85.4322128049994, None, None, 108.214554559015, 110.395148334003, 116.579249529013, None, None]"
Nc1ccc(N)nn1,"[106.643272023023, None, None, None, None, None, None, None, 91.1387796510023, None, 110.687567528013, None, None, None]"
Nc1ccnnc1N,"[108.294875711026, None, None, None, None, None, 107.277056113028, None, 89.110670563022, None, 112.06934234602, 108.023791823033, 89.8191282240168, None]"
CNC=C(C(C)=O)C(C)=O,"[85.8011880970309, 115.656183789989, None, None, None, None, None, None, None, 89.7488472160159, None, None, 97.6786784490057, 109.760736735035, 96.3703221839917, None, None, None, None, None]"
Nc1cnnc(N)c1,"[108.592942486023, None, None, None, None, 108.431672673037, None, None, 98.613666859035, None, 107.501704335031, 98.0727541010452, None, 112.023534189029]"
Cn1ncccc1=N,"[81.3540318139873, None, None, None, None, None, None, None, None, None, None, 107.855619410994, 109.083654523996, 110.357497793991, 95.8287819170036]"
CCOC1=NCCN1C,"[90.5865717310054, 67.725791351974, 110.602226303979, None, None, None, None, 78.5534591469954, None, 101.372823931989, None, None, 96.5046091100094, None, 87.3429777099906, None, None, None, None, None, None]"
COC1=NCCN1C,"[66.4908536399529, 110.516257570982, None, None, None, None, 78.6601356769758, None, 98.5214230360182, None, None, 87.3900408850145, None, None, None, None, None, None]"
COC1=NCCN1C(C)=O,"[64.2619416720159, 103.331907030036, None, None, None, None, 82.4546826000263, None, None, None, 94.4457520810711, None, None, 82.1541057890361, None, None, None, 92.5607150450506, None, None]"
CC(=O)N1CCN(C)C1=O,"[91.6633771750689, None, 99.576893173993, None, None, None, 93.5270789050006, None, None, None, 96.6608588510429, None, None, None, None, None, None, 92.9554182060171, None, None]"
CC(=O)N(O)C(C)C,"[88.9362230609631, None, 76.0534632909938, 69.9302304689728, 70.1774690149906, None, None, 97.3417061160005, None, None, None, 94.6773029020215, None, None, None, None, None, None]"
C=CC/C=C/C(C)(C)C,"[None, 85.7892654259897, 85.0393921709924, None, 96.2190925149812, 72.7201354829559, None, None, 109.575621580003, None, 105.838805484985, 74.5637569250096, None, 106.209663304012, 106.395405968006, 100.899054637008, None, None, None, None, None, None, None, None]"
C=C=C/C=C/CCCC,"[None, None, None, None, 100.668758833983, 69.6842469409874, 87.9347186969591, 89.1715389359753, 83.4781497790105, None, None, 108.778685150017, 106.990912009001, 79.2154811420005, None, 97.6215751300072, None, 97.0128914000102, None, 100.154828962996, None, None]"
C=CC1C=C1,"[None, 102.575758685001, None, None, None, 109.974089794996, None, 106.936946234995, 87.0863265289966, None, None]"
NCC[C@@H]1CCC=C[C@@H]1O,"[87.2563814679952, None, None, None, None, None, None, None, None, None, 96.1638717230136, None, 89.4470153869932, None, 95.1711524849874, None, None, 96.7305123500098, None, 83.7893942430094, None, 105.671888091014, 108.565332090021, None, 105.270282330993]"
Nc1cccc2c1CCO2,"[106.648919604008, None, None, None, None, None, None, None, None, None, None, 92.2193501490207, None, 112.619040230024, 110.710785361026, 114.458269109017, 84.7519930490047, None, 92.8186212440058, None]"
C[C@@H]1CCCCCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.412107652953, None, None, None, 92.8776070900352, None, 92.4998466720259, None, 92.2739434320255, None, 94.02406603303, None, 92.5073767800426, None, 94.2154562780461, None, None, 103.651936620049]"
C[C@@H]1O[C@@H]1O,"[None, None, None, None, None, 97.9535273910252, None, None, None, None, None]"
C/C=C1/C=C(C)CCC1,"[101.382236567001, None, None, None, 101.434319814012, None, None, None, None, 79.4482869810191, None, None, 106.774421404013, 109.298262602025, 82.8010675680435, None, None, 81.7085743990196, None, 97.5092510190411, None, 86.057839278025, None]"
C1=C[C@@H]2C=CC[C@H](C=C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 106.539733037999, 106.714180540022, None, 108.358254120009, 107.550650037015, 83.8684603770238, None, None, 105.288480092019, 105.077009559018, 98.0432611780127, None]"
CCOC(=O)O[C@H](C)CC,"[90.5790416230244, 93.9770028579704, 103.13047664101, None, 104.418752617967, None, None, None, 91.1086592189713, 101.576764357009, None, None, 96.4155028320204, None, None, 101.808942687029, None, None, 98.3099525030171, None, 100.358769388016, None, None]"
CCCN1CCOC1,"[89.1596162650411, 80.8200216550157, 76.1394320240264, None, None, None, None, None, 100.22008989901, None, None, 96.9068423790283, None, 91.3144821710224, None, 91.1155618180253, None, 93.4335800640227, None, 90.6041419830323, None]"
C=C1C2CCCC1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 109.994797592015, None, 98.5371107610143, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C=O)C[C@H](C)O,"[88.2045475669912, None, None, None, None, None, None, None, 97.3266459000028, None, None, 95.816859245998, None, None, 87.2068082570134, 95.0569458470261, None, None, 98.9305589040197, None, None, 104.635870732026]"
CC/C(C)=C/C[C@H](C)O,"[76.0647584529653, 95.8168592459623, 97.8738337479767, None, 102.036100944991, None, None, None, None, None, None, 85.449155548028, None, 86.9890626340281, None, None, 106.306299690017, 85.0180568650106, None, None, 101.43118226902, None, None, 105.692595887997]"
C=C[C@](C)(CC)C(C)(C)O,"[None, None, None, None, 88.0432777539703, None, 82.5362587700344, None, 96.2812159060027, 109.197861162029, None, 104.174024108015, 99.9659487540094, None, None, 96.197129700001, None, 99.5298299990048, None, None, None, None, None, None, None, None, 104.787727910035]"
C=C[C@](C)(CC)[C@H](C)O,"[None, None, None, None, 87.9077358100272, None, None, None, 109.238649247033, None, 104.605122791032, 101.350861117044, None, None, 95.9304383750323, None, 99.5718731020413, None, None, None, 100.056310050031, None, None, 104.519154058035]"
O=C1COCCCN1,"[None, None, None, None, None, None, None, None, 87.3555278900303, None, 95.2100580430319, None, 97.7200940430082, None, 91.4424940070202, None, 105.985015082008]"
CCC1(CC)C=CC=C1,"[89.3127284610112, None, None, None, None, None, None, None, None, 99.7212202439853, None, None, 96.9080973969894, None, None, None, None, None, None, 114.014620245996, 113.452999690987, None, None]"
C[C@]1(CO)C=CCC1,"[None, None, 97.8637936040021, None, None, None, None, None, 101.803922615042, None, None, 93.8878965800171, None, 105.639885132023, 113.412839115017, 112.441455183044, 84.0830684550171, None, 96.5127667270245, None]"
O=C1CC[C@@H]2CC[C@@H]2C1=O,"[None, None, None, None, None, None, None, None, None, None, None, 88.7134573660261, None, 96.4010701250211, None, None, 98.3902736550283, None, 98.6814378310422, None, None]"
Nc1onc2c1CNCC2,"[114.409950915996, None, None, None, None, None, None, None, None, None, None, 84.6559841719974, None, 81.9758932330224, None, 94.8366901880115, 91.8359421500256, None, 89.8969393399987, None]"
CC#CC#C/C=C/CCC,"[120.865135999035, None, 159.35967560401, None, 136.003163115053, None, None, 68.2610565290137, 89.800302953993, 86.0942348000401, None, None, 95.1560922690255, 108.047009656046, None, None, None, None, 99.9609286820221, None, None]"
C#CC#C/C=C/CCCC,"[None, 158.498733256008, None, None, None, 102.535598109014, 68.7994592510098, 88.1361490859856, 89.2280147460111, 125.026148178017, 95.5187924710015, 108.001201499018, 77.7540126810163, None, 97.5738844460206, None, 96.7725554530106, None, 100.226992498028, None, None]"
C=CC#CC#CCCC,"[None, 138.847033902972, None, 162.193506248025, None, 121.427384063007, 73.5622525609699, None, None, None, None, 83.6588723710179, None, 98.4680847710102, None, None, None, None]"
C/C=C/C#CC#CCCC,"[None, None, 140.302227273972, None, 159.419288959003, None, 119.247417796982, 73.2805010199679, None, 81.148836371006, None, None, None, None, 83.5559608950281, None, 98.4580446269999, None, 100.489918769006, None, None]"
C#CC#C/C=C/C,"[None, 158.58281946201, None, None, None, 104.439460415022, 125.169847739011, 95.7892488499964, 107.351729684017, 81.4814161410224, None, None]"
C#CC#C/C=C/CC,"[None, 158.65121794298, None, None, None, 102.273926855997, 70.1460935649985, 125.161062613033, 95.5194199800356, 108.089052759011, 77.3185214350101, None, 100.626088222019, None, None]"
C=C[C@H](C)C(=O)CCCC,"[None, None, None, None, None, 84.2361806509872, 82.6316401379719, 87.6215917059649, 89.2374273809873, 109.446982235007, None, 106.433684017017, None, 100.713311973013, None, None, 89.4978436160076, None, 97.6661282690018, None, 97.0310891609999, None, 99.6747845779955, None, None]"
ON=C1CCOCC1,"[62.6166130739966, None, None, None, None, None, None, None, 82.6579955160124, 85.4999837770423, None, 95.1579747960207, None, None, None, None, None]"
CCC=C=CCC(C)(C)C,"[77.7044394699988, 78.740456828987, None, None, None, 73.5490748720032, 86.6790731878833, None, None, 100.440973067023, None, None, 85.7553799400039, None, None, None, 88.0401402090139, None, 100.397047437027, None, None, None, None, None, None, None, None]"
C[C@@H]1CC=C(O)C1=N,"[None, None, None, None, 120.134088013991, None, None, None, 100.426540360024, None, None, None, 79.8574228490205, None, 114.455131564025, 86.7562567950095, 94.1376451620286]"
CC1=C(O)C(=N)CC1,"[108.841436050002, None, 120.624172543002, None, None, None, None, None, 82.1754410950179, None, None, 84.5348749350178, 94.4570472430426, 89.9760054740131, None, None, None]"
CN1CCCN(C)CCC1,"[80.6681644770781, None, None, None, None, None, None, None, None, None, 88.9324580071509, None, None, 92.3448519491319, None, 94.8718306921011, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn2ncnc2nn1,"[106.497689935033, None, None, None, None, None, None, None, None, None, None, 91.6169415090078, None, None, 113.751693975017, 116.235374597025]"
Cc1cnc2nncn2n1,"[105.595959502027, None, None, None, None, None, None, None, None, None, None, 90.2859949200152, None, None, 105.92979429004, 119.171489208031]"
Cc1cnn2cnnc2n1,"[None, None, None, None, None, None, None, None, None, None, None, 88.9299479710146, None, None, 109.632724899001, 119.049124953019]"
Cc1cn2cnnc2nn1,"[107.434560872022, None, None, None, None, None, None, None, None, None, None, 90.9147589380329, None, None, 111.722329869005, 118.813809078007]"
O=N/C=N/C1=NC=CNN1,"[None, 42.6975948869929, None, 103.855249535999, None, None, None, None, None, None, None, None, 99.5825407550144, 48.9908826480126, 59.8348656770286]"
Cc1nnc2nccnn12,"[None, None, None, None, None, None, None, None, None, None, None, 91.0408882470354, None, None, 106.530947912021, 110.375695555016]"
Cc1cnc2ncnn2n1,"[105.53007105698, None, None, None, None, None, None, None, None, None, None, 90.7227411840183, None, None, 106.300024600033, 116.011981393018]"
CC1=NN=C2N=CNN2C1,"[100.031837198986, None, None, None, None, None, None, None, None, None, None, 85.124733394991, None, None, 113.215173780017, 61.3120218630088, 76.2956817649886, None]"
O=CNc1nccnn1,"[None, 99.3528724609878, None, None, None, None, None, None, None, 95.6913574459938, 113.965674544012, 105.2960102, 110.468566886996]"
C=C[C@H](O)[C@H](C)C(=O)CC,"[None, None, None, None, None, None, None, 84.396822954974, 84.642806482995, 109.701750889005, None, 107.680544400008, None, 105.421512000004, None, 100.371947077019, None, None, 89.5543194260077, None, 100.330531483016, None, None]"
C/C=C1\CCCC=C1CC,"[99.0510406320008, None, None, None, None, None, None, 97.3749640929878, 77.9811709389779, None, 80.2458509200029, None, None, 104.390514713003, 85.284748190015, None, 97.574511955019, None, 79.7557663910275, None, 107.967316013033, 86.7173512370364, None, 99.1872100850137, None, None]"
C=C/C=C/C[C@@H]1CC1(C)C,"[None, 115.035577389022, None, None, None, None, None, 95.1592298139819, None, None, 110.164852531013, None, 107.02354247699, 108.089680268009, 106.770656349986, 76.1450796050121, None, None, 107.442090980003, None, None, None, None, None, None, None]"
C=CCO/C=C/C,"[None, None, 48.4932680110205, 100.420265269968, None, 105.996310244015, 109.757599190007, None, 107.376830044025, 81.4412555650167, None, 108.153686186026, 110.98563430301, 86.5579639510107, None, None]"
CC1=C(C(C)C)[C@H](C)CC1,"[102.144660002038, None, 99.4281735410117, 72.3969683480227, None, None, None, None, None, None, 85.555832078044, None, None, 84.0604781310384, None, None, None, None, None, None, None, 98.9788770970404, None, None, 95.4968296560212, None, 83.9249361870239, None]"
C=C(C)/C(=C/CCC)CC,"[None, 88.7241250190349, 104.877461696986, None, 96.6884692470089, 69.3755125130179, 89.5386317010473, None, 76.2862691299767, 110.287216786025, None, 88.5823079850362, None, None, 106.289984456023, 79.4319717470246, None, 97.0499144310238, None, 99.4093482710236, None, None, 84.8128614220293, None, 99.3898954920371, None, None]"
C=C(C)/C(=C/CC)CC,"[None, 96.0126420540744, 104.76576509509, None, 96.2065423350842, 70.86710140614, None, 76.237950937063, 110.262743935123, None, 88.5641102241178, None, None, 106.246058826098, 78.8803913360974, None, 100.200009611132, None, None, 85.0726501481225, None, 99.719337717097, None, None]"
C=CC1=CC(=C)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 113.973204652029, None, None, 85.1968969300228, None, None, None]"
CC1=CC[C@H](C)[C@@H]1C(C)C,"[102.948499031041, None, None, None, None, None, None, 84.5304823720289, None, None, 85.9467701850201, None, None, 111.933172893043, 84.4338459860232, None, None, 99.3353022090322, None, None, None, 91.9765041660274, None, None, None, None, None, None]"
C=C(C)/C(C)=C/C(C)C,"[None, 88.5126544859981, 104.806553180023, None, None, 93.5609643910221, 68.9142933980409, None, 110.314827182027, None, 88.4674738380408, None, None, 87.2551264500341, None, None, 106.389758387021, 79.9666094150302, None, None, None, None, None, None]"
CCCC/C=C(/C)OC,"[89.5091387780147, 88.1047736359934, 72.3932032939966, 102.739538533998, None, 99.209172899994, 97.1829463390089, 57.5444578270328, 99.9515160470102, None, None, 97.4565402630315, None, 97.5782770090096, None, 82.6805858400267, None, 109.485260284017, 88.6481964300125, None, None, 95.6524518880207, None, None]"
CC/C=C(/C)OC,"[73.3237991410369, 102.061828814033, None, 98.8295299550607, 96.7399249850573, 57.3273397130459, 100.178674305079, None, None, 81.9482828370921, None, 109.458277397085, 88.2911438090936, None, None, 95.2075480070739, None, None]"
C=C1C[C@@H]1C(C)(C)C,"[None, None, None, None, 86.2567596310221, None, None, None, 106.389130878022, None, 96.098610787, None, None, 100.036857271009, None, None, None, None, None, None, None, None]"
CC/C=C(/CCC)OC,"[73.5603700340103, 103.36202746196, None, 97.1867113929994, 75.5050204249873, 89.6233454159761, 95.9116131049728, 57.513082377005, 100.243935241021, None, None, 82.1007675239924, None, 109.297007583993, 85.5972476720108, None, 97.3178607739893, None, 100.133493657014, None, None, 95.0287079419904, None, None]"
C=C(CCCCC)OC,"[None, 101.285600180995, 78.7040613069719, 88.3940552850121, 87.5142876669861, 88.8163688419803, 100.638010893025, 65.7616881820461, 118.884090086043, None, 88.3689549250398, None, 97.5399989600349, None, 97.3322934810242, None, 96.7016469360113, None, 100.134121166049, None, None, 97.3166057560282, None, None]"
C[C@@H]1CCO[C@]1(C)O,"[None, None, None, None, None, None, None, None, 99.8078164860163, None, None, None, 97.3636689310163, None, 93.4053421590226, None, 101.674655761047, None, None, 105.78232967502]"
CCCCC/C=C(/C)OC,"[89.1389084679864, 87.8663202159891, 88.4354708790146, 72.3586902989767, 102.851862645036, None, 99.2907490700377, 97.2469522570257, 57.6304265599941, 99.9872840600626, None, None, 97.0022237470371, None, 97.5832970810325, None, 97.5255662530356, None, 82.7903999149991, None, 109.567463963023, 88.7203599650087, None, None, 95.2514736370343, None, None]"
C=C1COC[C@@H]1C,"[None, None, None, None, None, None, None, 109.634607426032, None, 79.432599256023, None, 93.4731131310299, None, None, 101.018908856026, None, None]"
CC1=C[C@@H]1[C@@H]1C[C@@H]1C,"[101.501463276985, None, None, None, None, None, None, None, None, 86.7186062550332, None, None, 106.187072980033, None, None, 107.376830044025, None, None, 96.9087249060235, None, None]"
CC(=O)CC(=O)CO,"[85.9718705450637, None, 75.8156373800235, 79.6559924600297, None, 82.8644459770262, 90.0462864820497, 94.0523039380657, None, None, 89.6296205060672, None, 77.2733407870528, None, 106.929416127049]"
C=C(N=O)c1ccccc1,"[None, 43.2843158020097, None, None, None, None, None, None, None, None, 111.869166975026, None, 111.142511553006, 111.281818551011, 111.273660934032, None, None]"
O=C1C(=O)[C@@H]2CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 85.2872582260087, None, 112.475968177992, 113.554656149016, None]"
CNc1cc(N)ccc1N,"[67.5036531659998, 103.070863285946, None, None, 104.32713630402, None, None, None, 105.629217479015, None, 90.9480169150202, None, None, 82.0794322180106, 111.584277889032, 87.2199859460158, None, 112.585154744002, 110.995046937986, 78.9745176859668, None]"
C1CC[C@H]2COC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 94.0855619150174, None, 93.9713552770204, None, 94.0447738300133, None, None, 91.7167154400056, None, None, None, None, None, None, None, None]"
O=CN1C=COCC1,"[None, 81.4481581639993, None, None, None, None, None, None, 94.0623440820047, 111.751822792002, 113.753576502013, None, None, 93.5917123320158, None]"
O=CN1C=CCC1,"[None, 82.0436642049939, None, None, None, None, None, 93.311843318009, None, 116.374054085996, 80.3010717120062, None, None, None]"
O=CN1C=CCCC1,"[None, 87.1333897040204, None, None, None, None, None, None, 93.6714059749929, 110.473586959019, 111.478228868015, 82.472880361016, None, 98.5138929280016, None, 92.9152576300115, None]"
O=CN1C=CCCCC1,"[None, 88.3313043849922, None, None, None, None, None, None, None, 94.4256717930148, 106.185817962036, 108.82386579801, 81.0415323320272, None, 96.3502418960068, None, 97.1521983980152, None, 91.8773577440281, None]"
COc1ncc[nH]1,"[58.6124781449759, 110.30729707401, None, None, None, None, None, None, None, None, 115.988136051007, 119.36350696201, 87.3053271700143]"
CCOc1ncc[nH]1,"[None, 59.8963615589803, 110.442211509026, None, None, None, None, None, 101.486403061023, None, None, None, None, 115.926012660021, 119.340289129033, 87.1377822670093]"
NC(=O)C12CC1(C(=O)O)C2,"[102.427666561001, None, 103.066470723029, None, None, 110.44095649103, None, 111.593690523973, None, None, None, 117.182285677988, None, None, None, 113.269139554023, None, None]"
CN(C)C1CCC(O)CC1,"[80.344997342038, None, 77.3680946460633, None, None, None, 96.8039309030384, None, None, None, 90.2132038760206, None, None, None, None, None, 90.6995233510412, None, None, None, None, 92.5054942530473, 103.741670406929, None, None, None, None]"
C=CCC(=O)CCCCC,"[None, 93.2955280839788, 69.749507877001, None, 83.5559608950281, 82.6730557319743, 87.8694577609812, 87.5205627569703, 88.8069562069684, 109.641510025015, None, 106.336420122013, 80.2640486810283, None, 89.5524368990124, None, 97.6153000400231, None, 97.2168318250304, None, 95.7101827160176, None, None, None, None]"
Cc1cnn(O)c(=N)n1,"[100.632363311968, None, None, None, 64.8524276409875, None, None, None, None, 92.0781606240205, None, None, 112.199236709013, 84.0767933649972, 110.385735698991]"
CC[C@]1(C)CC[C@H](OC)O1,"[90.2439518170143, None, None, None, None, None, None, 86.3138629500207, None, None, 99.0981038070247, None, None, 97.0775248270254, None, 101.054049360045, None, None, 97.4835231500348, None, 98.433571776026, None, None, 95.6982600450477, None, None]"
N=c1nccnn1O,"[None, None, None, None, None, None, 64.8794105279908, None, 110.746553374007, 105.098972373998, 113.165600568999, 84.544287569994]"
NN=c1nccnn1O,"[77.9328527460285, None, None, None, None, None, None, 37.5532761049973, None, None, None, 104.964685448016, 113.521398172028, 69.9948638960236]"
COc1ncc(C)nn1,"[75.4730174661038, 108.564077072095, None, None, None, 103.900430184099, None, None, None, None, None, None, 103.936825706114, 91.0377507021504, None, None]"
C[C@]1(O)CC=NO1,"[None, None, None, None, None, None, None, 101.172021052032, None, None, 105.79676238202, 85.8256609480048, None, 111.527174570034]"
CC(C)[C@]1(O)CC=NO1,"[89.7708100310318, None, None, None, None, None, None, None, None, None, None, None, 97.0806623720175, None, None, None, 106.510240115037, 86.450659912032, None, 112.454632872046]"
CCC[C@]1(O)CC=NO1,"[87.8336897480001, 88.7134573659905, None, None, None, None, None, None, None, 100.324256392997, None, None, 95.5689931910174, None, 98.387763618999, None, 105.670005564019, 85.9536727840026, None, 111.500191682995]"
CC(C)(C)[C@]1(O)CC=NO1,"[87.8663202159534, None, None, None, None, None, None, None, None, None, 99.5781481919898, None, None, None, None, None, None, None, None, 105.871435953009, 84.8655721780033, None, 112.466555543016]"
CC(C)C[C@]1(O)CC=NO1,"[84.7595231570213, None, 85.750987377015, None, None, None, None, None, None, None, None, None, None, 92.4182705020178, None, None, None, 98.0131407460174, None, 104.836673612018, 85.6110528700116, None, 111.544744822025]"
O=C1/C=C/CC/C=C/CC1,"[None, None, None, None, None, None, None, None, None, None, 97.6680107960327, 101.371568914028, 93.2277571120073, None, 87.5193077390091, None, 104.411850019021, 104.034089601011, 86.0967448360338, None, 91.3006769730216, None]"
COc1c(C)coc1C,"[None, None, None, 109.37732873604, None, None, None, 110.256468845032, None, 95.2809665600312, None, None, 89.8938017950423, None, None, 117.243781560011, 85.7491048500554, None, None]"
C=C=C(OC)[C@](C)(O)CC,"[None, None, None, 61.1658122659856, None, None, None, None, 90.459187404006, None, None, 97.558824230023, None, None, 101.642652802021, None, None, 105.298520236029, 98.0514187950278, None, 100.049407451013, None, None]"
C=C=C(OC)[C@]1(C)CO1,"[None, None, None, 59.0598920620234, None, None, None, None, None, None, None, 95.7710510890066, None, None, 98.6720251960303, None, None, 102.843077519022, None]"
COc1c(C)oc(C)c1C,"[None, 103.036977799996, None, 110.117789355954, None, None, 111.511486845002, None, 109.268769678957, None, 95.2903791949718, None, None, 84.8636896510437, None, None, 84.4407485850057, None, None, 89.1859716430459, None, None]"
C=C=C(OC)[C@]1(C)O[C@@H]1C,"[None, None, 72.4365014149943, 59.04483184599, None, None, None, None, None, None, 85.5727748210369, None, 95.8714525290028, None, None, 98.7573664200289, None, None, None, 54.5481023520359, None, None]"
CCOC(OCC)C(N)=O,"[None, None, None, None, None, None, 83.11670459496, 104.408084964994, None, None, None, None, None, None, 85.6286231219672, None, None, None, None, None, 116.882336376032, None]"
COCC12CCC(CC1)C2,"[85.4855510699718, 85.218859745003, 94.5731364079991, None, None, None, None, None, None, None, None, None, None, None, 93.5289614320315, None, None, None, None, None, 105.752836752059, None, None, None, None, 103.321866886026, None]"
CO[C@]12CCC[C@H](CC1)C2,"[82.4113844790286, None, None, None, None, None, None, None, None, None, None, 93.8100854639995, None, None, 97.403829507022, None, 95.6568444510096, None, 97.7483319480082, None, None, 96.1814419750049, None, 97.2463247480272, None, 101.095464954011, None]"
C/C=C1\CCCOC1=O,"[103.506354532024, None, None, None, None, None, None, None, None, 82.8399731260166, None, None, 108.449242924993, 83.0602287849956, None, 98.6670051240073, None, 94.7808418870098, None]"
O=C/C=C1\CCOC1=O,"[None, 97.0235590529833, None, None, None, None, None, None, None, 78.7141014510179, 109.019648606015, 80.3537824680158, None, None, None]"
C=C(/C=C\C(=O)OC)OC,"[None, 109.23551170197, None, 99.2411758589845, None, None, 89.3685767620129, 84.0416528609789, 65.4811916589695, 111.309428947013, None, 101.315093103992, 105.979367500987, 97.3291559359965, None, None, 97.5305863249873, None, None]"
O=C/C=C1\CCCCC1=O,"[None, 94.8297875889932, None, None, None, None, None, None, None, None, 87.1685302080387, None, 78.4587052880206, None, 97.0561895210436, None, 97.4709729700308, None, 86.9840425620408, None]"
CCC/C=C1\CCOC1=O,"[90.1291176700189, 70.9493050850037, 102.087556683003, None, None, None, None, None, None, None, 99.5988559890445, None, None, 97.2199693700224, None, 79.9747670320453, None, 108.64251569704, 82.2381919950379, None, 94.8097073010439, None]"
CC(=O)[C@@H]1COC(=O)C1=O,"[89.6013826009959, None, None, None, None, None, None, None, None, None, 94.8617905480551, None, None, None, 96.8033033940757, None]"
O=C1CC=C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 78.9211794209944, None, 107.656071548998, 108.148038605004, None, 99.4871593870055, None, 99.544262706004, None, None]"
C#CC[C@H](O)C#C,"[None, None, None, None, None, None, 131.586127264005, 91.5629757350014, None, None, 107.222462830023, 131.494510950022]"
CCC/C=C/CN,"[89.6233454160117, 74.0818300129779, 99.7745585089933, None, 92.8531342390257, 72.8374796660163, 100.048779942014, None, None, 97.391279327018, None, 84.1721747330061, None, 106.229743592032, 106.962674104037, 77.3386017230307, None, 99.7136901360043, None]"
O=C(O)/C=C/NC(=O)O,"[None, 112.699988890998, 110.092061486983, None, None, 102.513007784999, None, 112.67488853099, 113.182543312028, 113.474962506003, None, 100.708291901026, 114.668484624021]"
NC(=O)NC1CCNCC1,"[99.5310850170016, None, 96.8986847619775, None, None, None, None, None, None, None, 107.992416373005, None, 103.488784279997, 94.3277803890122, None, None, None, None, 94.8963035430036, None, None, None, None]"
C=C[C@@H]1C=CCC[C@@H]1C=C,"[None, None, None, None, None, None, None, None, None, None, 109.490280356004, None, 104.743174771004, None, 108.143646042016, 107.699369669996, 82.9322169489978, None, 96.7079220259955, None, None, None, 109.359758484013, None]"
C=C1C=NOC1=O,"[None, None, None, None, None, None, None, 110.902803115005, None, 112.430787530035]"
NC(=O)n1cc[nH]c1=O,"[None, None, 83.2422063949642, None, None, None, None, None, None, None, None, None, 121.037700974028, 101.066599540013]"
CNC(=O)n1cc[nH]c1=O,"[None, None, None, 83.8966982819882, None, None, None, None, None, None, 92.8085811000312, None, None, None, 125.184280445974, 119.969053147015, 88.2591408499961]"
OCNc1ccccc1,"[91.458809240979, 78.6362903350003, None, None, None, None, None, None, None, None, None, None, None, 111.503956737021, 110.691332582004, 112.060557220007, None, None]"
C[C@@H]1C=CC=CC=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.039616653045, None, None, None, 112.994918121038, 102.094459282022, 103.158087037047, 104.22045977404, 97.5004658930277, 107.852481866037]"
CCOCc1noc(=O)o1,"[89.1840891160507, 87.9259335709456, 72.6956626320177, 108.748564718022, None, None, None, None, None, None, 101.020163874059, None, None, 94.7400538020057, None, 82.1572433340282, None]"
Cn1ccn(C(N)=O)c1=O,"[88.712829856992, None, None, None, 82.4615851990089, 111.959528271012, None, None, None, None, 93.8408334050289, None, None, 119.92073495403, 121.821459715011, 116.652668082041, None]"
CCC#CC(C)(CC)CC,"[None, 123.21829474898, None, 121.018875703968, 76.6094362650169, 74.4583354129904, None, None, None, 101.150058237016, None, None, 87.307837206008, None, 99.9628112090174, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@H]1COC(=O)C12OO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 98.567858702008, None]"
CCC#C[C@H](C)CC,"[78.7624196440386, 123.38144708896, None, None, None, None, 91.3270323509907, 101.161980908022, None, None, 87.2632840670135, None, None, 101.672773234016, None, None, 98.380233511018, None, 100.193107012007, None, None]"
CC(C)/C=C/CCC(=O)O,"[74.0397869100127, None, 97.9221519410331, None, 99.7099250820495, 71.6081895350167, 95.272181433982, None, None, None, None, None, 81.6633937510266, None, None, None, 106.818347034044, 106.546008128018, 85.0161743380511, None, 92.5431447930236, None, 113.422879259027]"
C=CC(=C)[C@H](C)O,"[None, 112.507971136983, None, None, None, None, 108.348213976034, None, 99.0039774570126, 112.101972814009, None, None, 101.515268475021, None, None, 105.803037472004]"
C=Cc1cn[nH]c1,"[None, 122.153411975993, None, None, None, None, None, 109.43756960003, None, None, 115.61163065103, 102.396291111009, 118.033187882016]"
C=Cc1ncn[nH]1,"[None, 122.690559680028, None, None, None, None, None, 109.695475799021, None, None, 116.527793791035, 101.891773874963]"
C=C[C@@H]1CC[C@@H]1C1CC1,"[None, None, None, None, None, None, None, None, None, None, 108.890381752021, None, 105.442847306021, None, 99.450763865026, None, 99.3472248800378, None, None, 103.792498636015, None, None, None, None]"
C/C=C1\C=CCC[C@@H]1CC,"[101.380981549004, None, None, None, None, None, None, None, 89.0667449329902, None, 81.6182131030337, None, None, 105.674398127008, 106.988401973007, 108.070854998021, 79.7457262470172, None, 97.6573431430239, None, None, 97.0743872820333, None, 99.5266924540127, None, None]"
CCC[C@@H]1C[C@H](C)[C@@H]1CC,"[89.1363984320284, 85.7290245619991, None, None, None, None, None, None, 86.8823861040121, None, 100.066350194041, None, None, 97.3868867640291, None, 96.6501911980342, None, None, 99.2562360750178, None, None, 98.2315138780368, None, None, None, 95.2044104620461, None, 98.7423062040313, None, None]"
CC[C@H](N)CCCCC#N,"[89.7908903190168, None, None, None, 88.8351941120041, 89.356654091043, 83.3614331049842, None, None, 99.5687355570136, None, None, 97.3122131930392, None, None, 98.5540535040428, None, 95.8450971510337, None, 94.9295615200267, None, 97.3366860440131, None, 92.0097621430148, None]"
C[C@H](O)C[C@H](O)[C@H](O)C=O,"[None, None, None, None, None, None, None, None, None, 100.381359711959, None, None, None, 104.685443943008, 97.8606560589743, None, None, 107.159711929967, None, 105.520658421968, 88.943125660017]"
O=C1OCCCOC1=O,"[None, None, None, None, None, None, None, None, None, 96.8484840419973, None, 99.6296039300026, None, None, None]"
C[C@@H]1CCNn2cnnc21,"[None, None, None, None, None, None, None, None, None, None, None, 98.8947908910386, None, None, None, 95.6273515280127, None, 92.4471359160163, None, 78.9945979740231, 117.725080963045]"
CC1(C)O[C@H](CO)C1(C)C,"[85.6399182840101, None, None, None, None, 94.6929906270176, None, 86.1814585509983, None, None, None, None, None, None, None, None, None, 89.9421199880273, None, 103.254095914019, None, None, None, None, None, None]"
C[C@]1(CO)CCO1,"[None, None, 98.9010659809871, None, None, None, None, 101.170766033999, None, None, 93.27921285002, None, 106.219703448022, 101.674655761011, None, 95.2125680790255, None]"
OCC#Cc1cccnc1,"[None, 120.34618605599, None, 139.72366397597, None, None, None, None, None, None, 104.110018189998, 79.3121175280062, None, 111.759352900018, 112.324738509018, 106.476354629016, 106.912473383985]"
CC1(C)C[C@H](CO)O1,"[89.0297219019767, None, None, None, None, 98.3658008039831, None, None, None, None, None, None, None, None, 102.298399707006, None, None, 93.1919890990262, None, 106.271786694997]"
OC[C@@H]1CCO1,"[97.9434872470149, None, None, None, None, None, 107.228737920007, 92.9893036920386, None, None, 101.32827079303, None, 94.7638991440169, None]"
CC1(C)C[C@](C)(CO)O1,"[87.9905669979964, None, None, None, None, None, 98.8671804950013, None, None, None, None, None, None, None, None, 102.357385553035, None, 100.428422887019, None, None, 93.3024306830328, None, 106.233508646023]"
C/C=C/C(C)(C)OC,"[100.402695017977, None, 94.8021771929916, 73.1255062970025, None, 71.0396663809896, 84.8034487869818, 87.0580886240322, None, None, 105.248319516013, 107.683054436001, None, None, None, None, None, None, 94.1715306480143, None, None]"
COC1=C[C@H](C)CCC1,"[62.1058207480021, 101.430554759986, None, None, None, None, None, None, None, 96.7920082319972, None, None, 115.371294703995, None, 100.68632908601, None, None, 97.8487333880044, None, 97.5067409830118, None, 87.3875308490208, None]"
CO/C(C)=C(\C)C(C)C,"[53.2328434880393, None, 95.8193692820273, None, 98.6695151600367, 94.4620673149942, 73.2848935829925, None, 94.8617905480194, None, None, 85.8124832590381, None, None, 85.2169772180078, None, None, 86.0132861390305, None, None, None, None, None, None]"
C/C=C(\C)C(C)(C)OC,"[99.0981038070247, None, 98.2233562610217, 91.0515559000085, 74.6277628430263, None, 73.8151386880448, 84.8774948490445, 84.9615810550462, None, None, 104.537351819025, 86.993455197017, None, None, None, None, None, None, None, None, 93.9230370840353, None, None]"
C#C/C(C)=C/C(=C)C,"[None, 130.424608105013, 90.8400853670074, None, 110.262116426017, None, None, 125.941056300025, 86.1952637490347, None, None, None, 112.080009999029, None, 88.796288554031, None, None]"
NC(=O)C(=O)NCCCO,"[108.818845726059, None, 87.6165716340133, None, 106.220330956985, None, 81.9947185030818, 87.4904423250463, 95.5545604840182, 114.264368828079, None, 115.306033768017, 88.5176745580211, None, 95.3110869920622, None, 93.048289538068, None, 102.972971882051]"
C[C@@H]1OCC(C)(C)[C@@H]1O,"[None, None, None, None, 85.0199393920059, None, None, None, None, 99.8780974940172, None, None, None, 91.8497473480264, None, None, None, None, None, None, None, None, 102.635372040011]"
CC(C)(O)C(C)(C)[C@@H]1CO1,"[80.9091279330405, None, 97.7533520200312, 77.1810969640003, 85.2853756990491, None, None, None, None, None, None, None, None, None, None, None, 104.822240905019, None, None, None, None, None, None, None, 102.978619463037, None]"
CC(C)(O)C[C@]1(C)CO1,"[82.6611330610044, None, 96.8472290240004, 83.3570405420309, None, None, None, None, None, None, None, None, None, None, None, 104.68042387102, None, None, 98.1957458650201, None, None, 103.426033380048, None]"
Cn1cncc1C(C)(C)C,"[77.515559261012, None, None, None, None, None, 75.9185488559777, None, None, None, 93.4153823029973, None, None, 114.763238483032, 114.281311571, 98.874710603018, None, None, None, None, None, None, None, None]"
Cc1cncn1C(C)(C)C,"[107.344827084999, None, None, None, None, None, 81.5592272570399, None, None, None, 87.2293985810277, None, None, 114.995416813016, 112.596449906045, 99.300789214048, None, None, None, None, None, None, None, None]"
CO/C=N/COC,"[78.1562459500352, 102.501712623028, None, 82.7508668479919, 78.0144289160009, 82.9271968770461, 97.9008166350513, None, None, 110.379460609042, 82.449662528039, None, 94.8498678770495, None, None]"
C=C1C(=C)C12C(=C)C2=C,"[None, None, None, None, None, None, None, None, None, None, 108.052029728033, None, None, None, None, None, None, None]"
COC(OC)n1ccnc1,"[None, None, None, None, 83.5465482599805, None, None, None, None, None, None, None, None, 93.1367683069873, None, None, None, 118.814436587005, 115.646771155013, 114.522902536032]"
CCn1cncc1C,"[84.115698923006, None, None, None, None, None, 111.455011035038, None, 100.457915810016, None, None, 91.2529862889993, None, 114.932665912961, 115.30854380401, 87.508012577002, None, None]"
C=C(OCOC)N(C)C,"[None, None, 57.3926006489882, 88.7611480499771, 83.6099266689989, 96.9476304639966, 68.6457195459699, None, 114.14639713602, None, 95.8055640839908, None, 96.5598299020127, None, None, 92.2770809770176, None, None, None, None, None]"
CO/C=C(\C)C(N)=O,"[63.778132232989, 100.698879266014, None, 104.541116873015, None, 101.423024652005, None, None, None, None, 107.171634601008, 87.229398580992, None, None, None, None]"
CC(C)(C)C1=CCNCC1,"[74.0636322519882, None, None, 93.7931427210066, None, None, None, None, None, None, 99.911982980003, None, None, None, None, None, None, None, None, 107.74643284502, 74.5599918710191, None, 93.2754477960295, 90.8243976420113, None, 86.379751394997, None]"
COC(=O)/C(C#N)=N/O,"[95.8049365749924, None, None, None, None, None, None, 68.2648215830042, 98.6776727770161, None, None, 80.8175116190221]"
CN(C)C1N(C)CCN1C,"[None, None, 74.8323307769736, None, None, None, None, None, None, None, 93.1662612300199, None, None, None, None, None, 89.5147863590005, None, None, None, None, None, None, None, None, None, None]"
c1cnn2ncnc2n1,"[None, None, None, None, None, None, None, None, None, None, 107.057427963011, 110.93919863702, 116.050259442028]"
C=C[C@H](CC)N(C)C,"[None, None, None, 89.2261322189802, None, 79.0096581900207, None, 108.902304423026, None, 105.307932871041, None, 95.5997411320111, None, 100.240170187031, None, None, 89.9615727670139, None, None, None, None, None]"
C=C(C)CN(C)CCC,"[None, 100.965570590983, 90.4723650930084, 67.9548321370021, 79.9000934610198, 80.1937676729917, 80.139801898914, 89.0316044290076, 110.500569846022, None, 88.7015346950206, None, None, 83.240951377003, None, 91.4148836110186, None, None, 92.1114186010078, None, 96.9513955180228, None, 100.796770670016, None, None]"
C=C(C)CN(C)CCCC,"[None, 100.954275429011, 90.5131531780124, 68.0320157440212, 80.0048874640406, 80.0858361249789, 80.3970805889421, 87.315367313989, 89.9107445379995, 110.533200314011, None, 88.7115748390309, None, None, 83.3721007580286, None, 91.3910382690075, None, None, 91.9118707390123, None, 97.1842013570057, None, 97.7734323080162, None, 99.9954416770063, None, None]"
C=C(C)CCN(C)CC,"[None, 98.2252387880169, 95.2602587630121, 67.3254406100217, 77.1409363880304, 77.5237168779914, 77.5419146389811, 81.2065671990386, 110.463546815044, None, 87.9322086610368, None, None, 84.954678456028, None, 90.1071548550387, None, 91.595606203026, None, None, 90.6737954820348, None, 99.3698152040164, None, None]"
C=C(C)[C@H](C(C)C)N(C)C,"[None, 96.0057394549848, None, None, 83.8879131559747, None, None, 75.8733682079491, None, 109.077379434012, None, 86.7575118130063, None, None, None, 90.9279366269996, None, None, None, None, None, None, 88.0589654790021, None, None, None, None, None]"
C=C(C)[C@H](CC)N(C)C,"[None, 98.4844000050403, None, None, 88.4599437300241, None, 79.0127957349771, None, 110.327377362031, None, 88.4630812750162, None, None, None, 95.6486868340302, None, 99.9264156870379, None, None, 91.2492212350088, None, None, None, None, None]"
C=C(C)[C@H](CCC)N(C)C,"[None, 98.5415033239675, None, None, 86.6966434399816, 88.9933263800329, None, 79.0253459150168, None, 110.333024943017, None, 88.5214396120115, None, None, None, 95.9103580870116, None, 96.7625153090003, None, None, None, None, 91.1990205150286, None, None, None, None, None]"
C=CCCN(C)CC,"[None, 98.3388179169799, 66.1720790680087, 78.0376467490136, 77.5946253949907, 77.6034105209685, 81.2812407700284, 109.617037174005, None, 105.930421799003, 83.205183364022, None, 91.5328553030061, None, 91.6646321930301, None, None, 90.6995233510056, None, 99.4181333970014, None, None]"
CCC[C@@H]1CCC(NN)=N1,"[89.1125530899816, 88.7498528879699, None, None, None, None, 89.8850166689931, 67.0267463259911, None, None, 99.9841465149992, None, None, 97.0643471379873, None, 98.5120104010063, None, None, 96.7098045529907, None, 91.4236687369964, None, 76.595631067016, 82.1484582080147, None]"
CCC[C@@H]1CCC=N1,"[89.2029143859675, 88.752990432962, None, None, None, None, None, None, 100.061330122018, None, None, 97.0787798450222, None, 98.2057860090304, None, None, 96.3665571300012, None, 86.6771906610308, None, 104.83604610302]"
CC(C)C[C@@H]1CCC=N1,"[87.3511353270057, None, 86.8723459600018, None, None, None, None, None, None, None, None, None, 94.8210024630511, None, None, None, 98.5095003650483, None, None, 96.2674107080375, None, 86.4607000560423, None, 104.805298162026]"
CCCCC[C@@H]1CCC=N1,"[89.1715389359753, 87.4440066589852, 87.7288957449794, 88.8872773589796, None, None, None, None, None, None, 100.106510770011, None, None, 97.0574445390047, None, 97.2601299460281, None, 97.2808377430114, None, 98.1229548210255, None, None, 96.3728322200211, None, 86.6627579540315, None, 104.833536067026]"
CC(C)C[C@@H]1CCNC1=O,"[87.2124558379635, None, 86.5862018560108, None, None, None, None, None, None, None, None, None, None, 94.8906559620179, None, None, None, 97.9196419050038, None, None, 97.2300095139971, None, 91.8811227980186, None, 108.360136647004]"
CC(C)C[C@@H]1CNC(=O)C1,"[87.4515367670376, None, 86.704173548034, None, None, None, None, None, None, None, None, None, None, 95.2552386910248, None, None, None, 98.0771466640341, None, None, 91.88677037904, None, 108.163098821038, 94.787744486028, None]"
CC(C)C[C@H](C#N)CC#N,"[88.1091661989824, None, 90.3832588149836, None, None, None, None, None, None, None, None, None, 95.3386973879925, None, None, None, 100.498076385986, None, None, 93.6168126919881, None]"
O=C(O)[C@@H]1CC[C@@H](O)[C@@H]1O,"[None, 111.195849817978, None, None, None, None, None, None, None, None, 109.398664042022, None, 96.7687903990201, None, 96.8334238259996, None, None, 104.340941502021, None, 102.64227463903]"
NC1=NC(=O)OCC1,"[110.758476045013, None, None, None, None, None, None, None, 106.839682340026, None, 94.5072479630228, None, 93.540256594003, None]"
NC1=NC(=O)OC1,"[118.114764052024, None, None, None, None, None, None, 107.910212693999, None, None, None]"
C/C=C(/C)N1C[C@@H]1C#N,"[101.150685745979, None, 98.7611314740194, 92.7778331590018, None, None, None, None, None, 84.6013908889925, None, None, 106.508985097005, 90.2721897220144, None, None, 103.599853373002, None, None]"
O=CN1COC=N1,"[None, 79.0196983339954, None, None, None, None, None, 96.0176621260261, 93.4787607120156, None, None]"
Cc1nn(C)c(CO)c1C,"[108.845828613026, None, None, 91.4412389890234, None, 106.360265464024, 82.2783525710078, None, 109.93769427298, None, 90.839457858009, None, None, 92.2513531080112, None, None, 84.3064616590238, None, 105.795507364023, 89.503491197029, None, None]"
CO[C@@H]1C=CC(=O)C1,"[85.5602246409616, None, None, None, None, None, None, None, 95.670022140012, None, None, None, 111.532822151019, 115.098328289006, 94.6842055010041, None]"
CNC1=NC(=O)CC1,"[97.1440407809645, 113.250314283964, None, None, None, None, None, None, 93.2961555930129, None, None, None, None, None, 92.7270049300231, None]"
CCCCc1ncccn1,"[89.399324702971, 88.438608423971, 79.815379745984, 100.527569308983, None, None, None, None, None, None, 99.9615561910205, None, None, 97.2111842439733, None, 97.6391453819985, None, 87.8625551619986, None, 104.873696642996, 113.830760109032, None]"
CC(C)C1NCCCN1,"[87.9102458460209, None, 80.7277778319989, None, None, None, None, None, None, None, None, None, 95.5018497280086, None, None, None, 88.9745011100091, None, None, None, 99.1922301570367, None, None, None, None]"
CCCC1NCCCN1,"[88.82891902202, 88.8025636439795, 82.9723775249677, None, None, None, None, None, None, 100.838813773017, None, None, 96.7876156690083, None, 99.1257142029907, None, 88.9751286190075, None, None, None, 99.4859043690087, None, None, None, None]"
CC[C@@H]1NCCCN1C,"[89.1828340979825, None, None, None, None, None, None, 79.7689440799942, None, 98.4643197170197, None, None, 96.5064916370046, None, None, 96.8704468570132, 91.2906368290113, None, 99.090573699008, None, 90.4039666120027, None, 91.8503748569892, None, None]"
O=c1ccc2nnnn2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 115.422750442043, 114.085528763031, 93.0922151680284]"
CC1=CC(O)(O)OC1=O,"[112.528678934038, None, None, 81.9332226210231, None, None, None, None, None, 89.2192296200333, None, None, 117.307787478028, None, None]"
C=C(C)C(=C)C(C)=O,"[None, None, None, None, None, None, None, 110.441583999921, None, 87.6040214540093, None, None, 110.473586959019, None, 93.1988916980088, None, None]"
CCN1C=CNC1,"[None, 53.0201179370413, None, None, None, None, None, 99.6195637860992, None, None, 88.3777400510177, None, 98.8665529860743, 99.79275627009, 66.5874900260657, 79.6472073340876, None]"
C=C(C)[C@H](CO)C(C)=O,"[None, 99.0460205600135, None, None, 97.0505419400222, None, 87.0354983000179, None, 110.205013107019, None, 87.4364765510399, None, None, None, 92.4741188030195, None, None, 95.825016863013, None, None]"
CC(C)c1ncccn1,"[78.0062712989858, None, 98.5207955269841, None, None, None, None, None, None, None, None, None, 84.344112199, None, None, None, 105.014886167996, 113.858998013996, None]"
CCCc1ncccn1,"[90.1711607730198, 79.574416289986, 100.65181609099, None, None, None, None, None, None, 100.301666069018, None, None, 97.45716777203, None, 88.1248539240141, None, 104.913229710039, 113.875313248026, None]"
OCCCCCCC1CC1,"[95.102126495019, 85.550812006021, None, 86.2617797029738, 87.9215410079923, None, 96.6966268639883, None, None, None, 103.513257131006, 93.5415116119999, None, 97.460305317022, None, 96.0433899949968, None, 96.6238358200294, None, 97.6259676930318, None, 95.8143492100043, None, 104.487151099009, None, None, None, None]"
O=CC1=CNC=C(C=O)C1,"[None, 102.902063365016, None, None, None, None, None, None, None, None, None, None, 85.3123585860167, None, None, 77.629765899009, None]"
CC[C@](O)(C(=O)O)C(C)C,"[90.0381288649989, None, None, None, None, 110.179285237977, None, 87.152842483007, None, 99.376717802999, None, None, 97.2080466990169, None, 103.918000436019, None, 94.1608629950056, None, None, None, None, None, None]"
N=C/C=C/c1ccccc1,"[None, 107.496684263008, None, 116.365268959982, None, None, None, None, None, None, 90.4215368640297, 95.6693946310136, 109.870550810007, 103.73790535301, 110.462291797011, 111.212792561007, 111.36715977501, None, None]"
CCCCCNC(=O)OC,"[89.4758808010274, 87.4935798699671, None, 82.9209217869549, 98.26414434599, 104.255600278023, None, 100.77104280101, 92.2337828559843, 100.104000734018, None, None, 97.2557373830035, None, 96.9382178290204, None, 97.8035527400115, None, 92.432075699983, None, 107.639756315004, 97.9102292700275, None, None]"
CC1(C)CC[C@@H]1CCO,"[88.1869773149642, None, None, None, None, None, 84.5003619399979, 93.9945731099974, None, None, None, None, None, None, None, 100.013639438032, None, 98.9242838139998, None, None, 96.557319866019, None, 92.5318496310164, None, 103.228368045012]"
CC[C@@H]1CCC1(C)C,"[87.8832629589463, None, None, None, None, 88.1154412890022, None, None, 98.9682094439959, None, None, 95.8024265389987, None, None, 98.8973009269966, None, 99.8040514319902, None, None, None, None, None, None, None]"
CC1C(=O)COCC1=O,"[81.3778771559984, None, None, None, None, None, None, None, None, 101.101740044031, None, None, None, None, None, None, None]"
O=C1COCC(=O)C1,"[None, None, None, None, None, None, None, None, 84.3648199960548, None, None, None, 89.2945307000572, None]"
COC(=O)COCC(C)=O,"[None, 99.1470495089368, None, 87.7828615190215, 78.1587559859932, 79.1144521930058, 80.3437423239698, 83.6469496999767, None, 97.3611588950227, None, None, 85.7208669449484, None, 83.0746614919948, None, None, None, None]"
CCC1=C(O)COCC1=O,"[78.4386250000357, 108.25283260799, None, 114.544237842014, None, None, None, None, None, None, 98.2446915670392, None, None, 88.3231467680485, None, 82.0857073080305, 80.144821971044, None, 84.1125613780139, None]"
O=C1C=C(O)COC1,"[None, None, None, 115.0895431631, None, None, None, None, 117.372420905007, 86.6502077740275, 82.3668313399984, None, 87.9535439670186, None]"
CCC1C(=O)COCC1=O,"[86.9194091349899, 76.3653352639911, None, None, None, None, None, None, None, None, 99.4790017700261, None, None, 94.7965296120058, None, 80.6505942250155, None, None, None, None]"
CC1=C(O)COCC1=O,"[110.386363207989, None, 114.564318129999, None, None, None, None, None, None, 89.7419446170333, None, None, None, 81.5397744780177, None, 84.4677314720446, None]"
COC1CCC(=NO)CC1,"[84.9678561450304, 86.3778688680017, None, None, None, None, 62.0813478969926, None, None, None, 94.6835779920413, None, None, 94.7651541620137, None, None, None, None, 82.0637444930146, None, None, None, None]"
CCCC1=C[C@H](O)CC1=O,"[89.6227179070133, 77.0028844079866, 108.187571671976, None, None, None, None, None, None, None, 100.013011928998, None, None, 97.4502651730117, None, 86.3966941379899, None, 111.932545384009, None, 103.74794549702, 92.5123968519942, None]"
C=CCC1=C[C@H](O)CC1=O,"[None, 88.3589147810295, 94.4432420450061, None, None, None, None, None, None, None, 109.760109226001, None, 106.411721202001, 77.8343338330276, None, 112.518011281029, None, 103.867172207005, 92.5469098470141, None]"
C=CC(=N)C(=O)O,"[None, None, None, 85.2772180819984, None, 114.494664630996, 109.023413660006, None, None, 94.3610383660353, None]"
C/N=C(\OC)N(C)C,"[77.6962818529837, None, 90.2439518170143, 60.0946544029791, 87.695637767992, None, None, 87.0442834260314, None, None, 95.6869648830406, None, None, 90.8080824080168, None, None, None, None, None]"
COC(=O)C[C@@H]1CCCN1,"[92.9660858589902, 101.149430728018, None, 94.2556168540161, None, None, None, None, None, None, 98.1744105590026, None, None, 92.8932948150313, None, None, 96.0584502110301, None, 95.7942689220193, None, 89.6352680870173, None, 91.9043406310313]"
C1CC(N2CCNCC2)C1,"[None, None, 83.8502626159628, None, None, None, None, None, None, None, None, 99.0359804160032, None, None, None, 91.3552702559908, 92.3053188820177, None, 91.7066752959953, None, 95.7070451709899, None, None, None, None, None, None]"
COC(=N)[C@H](C)O,"[82.6266200659846, 100.524431763991, None, None, None, None, 98.1411525820152, None, None, 98.9550317550292, None, 101.859143407045, None, None, 104.280073128997]"
Cn1cccc1CCO,"[76.4450289070039, None, None, None, None, None, 73.7090896670272, 96.6639963959993, None, 93.2428173280049, None, None, 117.713785801002, 117.521140538024, 117.238133979025, 86.3439833820159, None, 92.1829546270056, None, 105.722716320028]"
CCCOC1=CCCCC1,"[90.3104677709891, 86.8434805460033, 63.0753221530156, 102.255101586008, None, None, None, None, None, None, 100.106510770047, None, None, 98.1844507030486, None, 97.1823188300462, None, 114.846697180071, 83.567883565998, None, 97.4741105150229, None, 97.4408525379998, None, 87.3247799489296, None]"
CC[C@H](CC#N)N=C=O,"[91.8227644610232, None, None, None, None, None, None, None, 99.883745075003, None, None, 98.4831449870078, None, None, 93.6381479980056, None]"
O=c1ccoc2c1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.857364833008, 111.699112035992, 88.144934211999, None, 95.5928385329929, None, 84.9935840140011, None]"
CCc1cncc(C#N)c1,"[79.4646022150492, 103.470586519007, None, None, None, None, None, None, None, None, 100.375084622011, None, None, 87.3210148950461, None, 106.055296090009, 107.770278187031, None]"
CC1(CC=O)CC=CC1,"[84.5737804929909, 76.8510272300133, 84.6980272750339, None, None, None, None, None, None, 101.384119094032, None, None, 89.3008057900057, None, None, None, None, None, None, None, None]"
CN(N)c1nc(=O)cn[nH]1,"[76.3226646520632, 70.9493050850394, 87.0110254490083, None, None, None, None, None, None, None, None, None, None, 81.1626415690424, None, None, 99.8611547509887]"
CC[C@@H]1CNNC(=O)C1,"[86.0063835400122, None, None, None, None, None, None, None, None, 99.5003370760079, None, None, 97.4339499390172, None, None, 93.090960149996, None, 73.7059521219995, 78.856545994015, 92.6724116470183, None]"
CC12CCC(CC1)OC2=O,"[98.2716744540067, None, None, None, None, None, None, None, None, None, None, 101.990920296998, None, None, None, None, None, None, 101.242929568996, None, None, None, None]"
CC1(C)CCN[C@@H]1C(=O)O,"[91.1507023220079, None, None, None, None, None, None, None, 113.554656149016, None, None, None, None, None, None, None, 101.313210577032, None, 91.7907615020327, None, 93.2346597110255, None, None]"
CC1(C)CCN[C@@H]1C(N)=O,"[85.9856757430288, None, None, None, None, None, None, 105.482380373029, None, None, None, None, None, None, None, None, 96.9884185490363, None, 90.5690014790141, None, 91.8233919700216, None, None, None]"
C=CC1(C=O)CC1,"[None, 104.099350536954, None, None, None, None, None, 109.263749607005, None, 105.47547777401, 89.3177485329986, None, None, None, None]"
CC[C@@H]1CCN[C@H]1C(N)=O,"[88.8559019090589, None, None, None, None, None, None, 104.832908558028, None, None, 99.6038760609248, None, None, 96.8735844020409, None, None, 97.9378396659935, None, 89.7042940770214, None, 91.1136792909943, None, 115.183042004042, None]"
NCNCCO,"[82.7891448970023, 78.7573995719799, 84.7155975269895, 81.1049107409742, 97.7671572179964, 96.9708482970094, None, 89.9352173890091, None, 92.6429187239857, 91.5039898890077, None, 92.726377420989, None, 104.574374850003]"
CCC(C#N)(CC)C(C)C,"[None, 76.4293411819722, None, None, None, None, 75.1542428940169, 85.7020416750316, None, None, None, None, None, None, None, None, None, None, None, 93.5904573140189, None, None, None, None, None, None]"
C=CC=C1CCC1,"[None, 114.911958115977, None, None, None, None, None, 110.178657729014, None, 98.180058140024, 99.9188855790213, 80.7723309710291, None, 99.0064874930063, None, None, None]"
C#CC(C)(C)C1CC1,"[None, 118.80627896999, 72.6316567140009, None, 81.7606576459951, None, None, None, 131.225309589024, None, None, None, None, None, None, 104.621438025026, None, None, None, None]"
C#CC1(O)CCC1,"[None, 119.040967335968, 85.3236537479881, None, None, None, None, 131.320063447999, None, None, None, 98.7994095229941, None, None, None]"
C#CC(C)(C)CCCC=C,"[None, 120.853213327994, 76.4412638530134, None, 74.3353436490156, 89.4131299010074, 73.6130807900199, 99.2418033680186, None, 131.277392836035, None, None, None, None, None, None, 98.5007152390348, None, 96.2705482530296, None, 83.9650967630295, None, 105.483007882027, 109.527930896016, None]"
C#C[C@](C)(O)CCCC=C,"[None, None, None, None, None, 90.4322045170027, 73.7636829500321, 99.5197898549945, None, 131.271745255014, 101.904951564001, None, None, 106.161345111027, 97.1270980380072, None, 95.4522765170267, None, 84.2368081600213, None, 105.738404045024, 109.514753207014, None]"
C=CCCCC(C)=C=CC,"[None, 99.9665762630079, 74.7702073859877, 77.911517440011, None, None, None, None, None, 109.559933855007, None, 105.723343829027, 84.7074399100101, None, 96.6683889590239, None, 87.9014607200074, None, 89.3415938750097, None, None, None, 88.7448328160182, None, None]"
C[C@]1(CC=O)C=CCC1,"[None, None, 84.146446863964, None, None, None, None, None, None, 101.028321491002, None, None, 89.5398867190084, None, 87.695637767992, 112.159703642006, 111.940703001024, 83.9437614570121, None, 97.0881924799985, None]"
C#C[C@H](C)C1CC1,"[None, None, None, None, None, None, None, 131.377166766998, None, 101.554174032995, None, None, 105.918499127998, None, None, None, None]"
Nc1cncc(C(=O)O)n1,"[111.689699401016, None, None, None, None, 102.631606985985, None, 113.390248791003, None, None, 98.4003137990029, None, 105.741541590016, 110.994419428988, 113.899786099]"
NC1=NC[C@H](C(=O)O)O1,"[117.783439300004, None, None, None, None, None, 111.265503317017, None, None, 102.957284157019, None, 88.3306768760295, None, None, 113.07272923702]"
CN(CCCC(=O)O)N=O,"[69.0787007559468, 69.9766661348912, 79.5624936190161, 84.9891914510122, 96.0515476119762, None, 111.727349940992, 45.6606923850025, None, 88.3532672000081, None, None, 86.3571610709827, None, 97.548784085977, None, 91.6087838919928, None, 112.369291648012]"
CC(=O)OC/C=C/CC#N,"[95.8695700020076, None, 101.326388265999, 79.6252445190003, 99.6151712230033, None, 93.7034089339121, None, None, 97.2990355040012, None, None, 82.9541797640136, None, 108.864026374016, 109.927026620007, 79.8191448000102, None]"
CC(C)C(=O)CCCC=O,"[79.3460030140276, None, 82.1566158250298, None, 84.6032734160234, 84.2788512630578, 83.7642938830372, 85.8557813799288, None, None, None, None, 85.961202892055, None, None, None, 89.6973914780388, None, 97.6334978010485, None, 88.7178499290507, None, 88.7253800370674]"
CC1(C)C(=O)CCC[C@@H]1O,"[77.0022568989882, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.4448835140265, None, 96.3872649270203, None, 97.3065656120178, None, None, 103.386500313005]"
C[C@]1(C(=O)O)CCCO1,"[None, None, None, 110.708902834031, None, None, None, None, None, 102.248198987026, None, None, None, 98.1235823300239, None, 97.83241815401, None, 93.9531575160306, None]"
CNC(=O)[C@@]1(C)CCCO1,"[101.335173391977, 101.271167473996, None, None, None, None, None, None, None, None, 92.1992698610001, None, None, 110.821226944997, 101.357136206993, None, None, 97.7671572179964, None, 96.9714758060078, None, 93.0275817410133, None]"
CC[C@@H]1C=CC=CC=C1C,"[89.5762822409879, None, None, None, None, None, None, None, 98.9964473489603, None, None, None, None, None, None, None, 107.679289382011, 107.967943521995, 109.965304669018, 109.20162621602, 107.965433486002, 81.1143233760218, None, None]"
CC[C@H](C)C(=N)N,"[89.3190035509954, None, None, None, None, 103.282333819019, 100.085175464029, None, None, 96.2410553300328, None, None, 99.3553824970172, None, None, 94.7243660770454, 101.664615617037, None]"
CC(C)(C)CC(=N)N,"[86.0465441160179, None, None, 80.8595547219873, 95.3581501670147, None, 102.149052565026, 101.206534047016, None, None, None, None, None, None, None, None, None, None, 95.5325976690023, 103.838306793006, None]"
C=CO/C(C)=C/C(C)C,"[None, 72.5174500759682, 75.1787157449908, 98.9807596239999, None, 99.3873854560077, 72.0919989739723, None, 113.343185616014, None, 105.582154303991, 86.5209409199972, None, None, 109.064829254008, 82.873231103004, None, None, None, None, None, None]"
C=COC(=C)C(C)C,"[None, None, 78.5534591469598, None, 98.7994095229941, 77.3172664170132, None, 113.206388654003, None, 107.332276904995, 111.425518112005, None, 85.3606767790017, None, None, None, None, None, None]"
C=COC(=C)CC(C)C,"[None, 78.8753712639674, 78.7699497519482, None, 101.736151642963, 76.7631759699854, 88.7260075459944, None, 113.190700929007, None, 108.549016855991, 111.528429587995, None, 88.3507571640144, None, 95.3964282159894, None, None, None, None, None, None]"
C=COC(C)=C(C)C,"[None, 69.4828165520323, 75.5696538520025, 99.2148204810154, None, 99.9239056510086, None, 113.565323802024, None, 106.076003887028, 85.6945115670149, None, None, 85.9166497530248, None, None, None, None, None]"
C=C(C)O/C(C)=C/C(C)C,"[None, 99.3748352759681, 70.9367549049998, None, 98.3225026829854, None, 99.2380383139924, 72.2476212059718, None, 112.997428156996, None, 88.36267983502, None, None, 87.1133094159998, None, None, 108.997685790999, 83.3595505780246, None, None, None, None, None, None]"
C=C(C)OC(=C)CC(C)C,"[None, 101.688460958977, 76.6414392240074, None, None, None, 76.8704800089998, 88.4674738380408, None, 112.790977696017, None, 89.2261322190159, None, None, 112.899536753029, None, 88.5101444500401, None, 95.2853591230201, None, None, None, None, None, None]"
C/C=C/O/C=C/C(C)C,"[104.349726627999, None, 75.2565268609727, 74.4966134620008, None, 100.717077027004, 72.9309785069943, None, 85.1184583050068, None, None, 109.29826260199, 107.55253256401, 107.384987661005, 110.225093395004, 80.6920098189822, None, None, None, None, None, None]"
C/C=C/O/C=C/CC,"[104.367296880026, None, 75.058861526008, 74.6798460900018, None, 102.408841291013, 73.9632308120276, 85.1197133230393, None, None, 109.284457404025, 107.551277546049, 107.438325926048, 109.746304028036, 82.469742816024, None, 100.403322527047, None, None]"
CO[C@@H]1CCN(N=O)C1,"[85.7660475930483, None, None, None, None, 46.3164392899877, None, None, None, 95.3819955090258, None, None, None, 99.6565868170414, None, 88.9726185830139, None, 88.2032925490301, None]"
O=C1CCC=NN1,"[None, None, None, None, None, None, None, 92.026077377045, None, 80.7152276520306, None, 106.283709366039, 101.544133889056]"
CN(C)C[C@@H]1C=CCCC1,"[78.7774798600006, None, 80.1730598759727, None, None, None, None, None, None, None, 91.4493966060028, None, None, None, None, None, 91.0051202339831, None, None, 107.895152478001, 107.629088661995, 83.5716486199885, None, 97.0762698089929, None, 97.5067409830118, None]"
CCN1CC[C@H](CO)C1,"[83.1179596130282, 81.7468524479943, None, None, None, None, 99.0234302359992, None, None, 99.9979517130356, None, None, 91.6432968870126, None, 93.1869690270389, None, 96.5140217450213, None, None, 92.2074274780151, None, 106.622564226039, 92.8656844190297, None]"
OC[C@@H]1CC=CO1,"[98.3532506240148, None, None, None, None, None, None, 105.226356701033, 93.8634237290432, None, None, 82.8230303830237, None, 116.997170523027, 114.199735401028]"
OC[C@@H]1CCCCNC1,"[98.8508652609712, None, None, None, None, None, None, None, None, 105.478615319003, 97.153453416012, None, None, 97.3950443810085, None, 98.3055599399925, None, 97.7320167140138, None, 91.7687986870168, None, 96.0459000309904, 90.4610699310012, None]"
OCC[C@@H]1CC[C@H](O)C1,"[94.7143259329994, 86.2724473560182, None, None, None, None, None, None, None, 102.553795870039, 92.5902079680475, None, 95.0713785540253, None, None, 96.1795594480453, None, 95.9844041490387, None, None, 101.749329332037, 95.65496192405, None]"
C[C@@H]1NCC(C)(C)[C@@H]1C,"[None, None, None, None, 84.2487308310268, None, None, None, None, 99.3861304380109, None, None, None, 91.3772330710067, 89.473370764998, None, None, None, None, None, None, None, None, 99.3083193219933, None, None]"
O=C1CC[C@H](CCO)C1,"[None, None, None, None, None, 86.7317839439999, 95.5884459699683, None, None, 90.2477168710048, None, 97.7489594570066, None, None, 98.8201173200131, None, 93.1951266440183, None, 102.828644811987, 90.8363203130169, None]"
O=C[C@@H]1CCCN1,"[None, None, None, None, None, None, None, 87.7188556010404, None, 96.5642224650372, None, 97.3423336250345, None, 91.5397579020244, None, 92.5105143250346]"
CCCC(=O)n1cccc1,"[89.8291683679558, 84.853649506962, 89.5819298219736, None, 87.4032185739812, None, None, None, None, None, 100.287233361983, None, None, 97.8738337480124, None, 92.1390289970095, None, 117.05427384199, 117.415091517007, None, None]"
C/N=C1\N(C)N1C(C)(C)C,"[78.699668743983, None, None, 68.5992838800158, None, 70.794310361967, None, None, None, None, 90.2502269069985, None, None, None, None, None, 101.756859440018, None, None, None, None, None, None, None, None]"
CC(C)(C)CCCCC=O,"[85.9147672259939, None, None, 83.4009661719914, 87.4113761910319, 86.6062821440314, 81.9727556879946, 84.2443382680023, None, 100.035602253048, None, None, None, None, None, None, None, None, 96.1525765610421, None, 95.8664324570512, None, 97.7207215520423, None, 88.6067808360458, None, 88.983913745021]"
CC/C=C/c1ccn[nH]1,"[71.0045258770427, 99.1520695809954, None, 123.309911063034, None, None, None, None, None, 100.500586422051, None, None, 78.6193475920431, None, 105.562074016041, 103.754848096039, 118.746665615033, 115.350586907047, 100.355631843024]"
CO[C@H](C)C=C(C)C,"[85.0801802559965, None, None, None, None, 97.2833477790051, None, 94.9590544430235, None, None, None, 101.69159850404, None, None, 107.474721448028, 87.5312304100147, None, None, None, None, None]"
CC(=O)O[C@@H]1CC[C@H](C)O1,"[None, None, 99.6534492720137, None, None, None, None, None, None, None, 97.2846027970376, None, None, None, 98.2723019630408, None, 97.574511955019, None, None, 101.566724213034, None, None]"
CC(=O)N1CC(C)C1,"[88.17505464403, None, 93.5189212880212, None, None, 91.8510023660233, None, None, 97.1810638120493, None, None, None, None, 98.0476537410373, None, None, None, None, None]"
C[C@@H]1CC[C@]2(C)ON12,"[None, None, None, None, None, None, None, None, None, 101.700383630018, None, None, None, 98.1355050010295, None, 97.6648732510049, None, 100.058192577026, None, None]"
CC(=O)CCC1OCCO1,"[None, None, 83.9745093980058, 86.2969202069921, 87.211200820038, None, None, None, None, None, 95.1667599220342, None, None, 90.8143574980367, None, 100.106510770011, None, None, None, None, None, None]"
O=C(O)[C@@H]1CC[C@H](CO)N1,"[None, 111.01387220801, None, None, None, None, None, 98.1612328700715, None, None, None, None, 102.442099268036, None, 100.18369437703, None, None, 93.9437448810187, None, 106.70288537805, 94.7042857890247]"
C[C@H](O)/C=C(/O)C(=O)O,"[None, None, None, None, None, 101.799530051981, None, 111.963293325003, 100.624833203987, None, None, None, 103.092826100998, 107.320981742988, 85.7032966929927, None]"
C=C[C@H](C)c1ccco1,"[None, None, None, None, None, None, None, None, None, 110.054410947007, None, 106.702885378015, None, 101.288110216989, None, None, 118.931153260996, 118.774903519998, 117.758338939996]"
CN1CCNC(=O)NC1=O,"[92.6642540300032, None, None, None, None, None, None, None, None, None, 93.1493184869913, None, None, 91.1048941650165, None, 90.933584208021, None, 107.494174227014, 112.437062620019]"
C#Cc1ccn(C)n1,"[None, 142.176596656983, None, None, None, 94.3622933839964, None, None, None, 119.976583255031, 118.125431705032, 93.5145287250323, None, None]"
C#Cc1cn(C)nc1C,"[None, None, None, None, 95.7585009090026, None, None, 110.664349695036, None, 123.833253569032, 118.514487285013, 93.1744188470349, None, None, 91.4933222360346, None, None]"
O=c1ccc2c[nH][nH]c-2n1,"[None, None, None, None, None, None, None, None, None, None, None, None, 109.765129297988, 115.798000823987, 66.6709487229976, 75.107179718993]"
N#CCN1C(=O)CCC1=O,"[None, None, 100.638638402023, None, None, None, None, None, None, None, 88.6783168620435, None, 93.7423144920279, None, None, None]"
C=C[C@H](C)C(=C)[C@H](C)CC,"[None, None, None, None, None, None, None, None, 89.7626524140167, 109.327128016024, None, 106.322614924012, None, 100.748452477031, None, None, 108.719071795025, None, None, 100.403322527011, None, None, 97.1628660510239, None, 100.122826004006, None, None]"
C=C(C/C=C/C)CN(C)C,"[None, 85.8118557499683, 88.542774917922, None, 101.939464558985, 91.3056970450089, 68.8377373000202, 81.3885448090071, None, 110.196855490004, None, 76.9206807290158, None, 106.712925521989, 106.832152232009, 86.3075878600008, None, None, 82.7847523340134, None, 91.2787141580057, None, None, None, None, None]"
CN(C)N(C#N)C#N,"[73.662026492039, None, 52.0838745090153, None, None, None, None, 96.3075712840075, None, None, None, None, None]"
CC/C=C/C(C)=C(\C)OC,"[69.8900698930385, 98.9487566649737, None, 113.383973701018, 94.1156823470127, None, 97.0743872820333, None, 47.9190972760077, 100.283468308028, None, None, 78.010036353012, None, 106.170130237004, 104.366041862029, 87.9020882290058, None, None, 82.9899477770304, None, None, 94.8850083810321, None, None]"
C[C@]12C=C[C@H](CC1)CC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 101.018281347028, None, None, 110.41020855, 110.290354331017, None, 96.8729568930068, None, 95.6744147030009, None, 92.1208312360197, None]"
C=CC1=C[C@H](OO)CC1,"[None, 118.492524470033, None, None, None, 43.973320684018, None, None, None, 109.970324741005, None, 107.395027805015, 113.136107646002, None, None, 96.7593777640082, None, 87.7169730740095, None]"
CN(CN)N=O,"[68.9933595320196, 65.0061673459918, 79.8467551960118, 44.9208592740156, None, 91.2837342299574, None, None, None, None, 100.239542678032, None]"
C=C[C@H](O)C#C[C@H](O)C=C,"[None, None, None, None, None, None, None, None, None, 111.00571459103, None, 108.384609498014, None, 107.614655955031, None, 107.561317690023, 108.349468994031, 110.963043979031, None]"
C=C(/C=C/C(C)C)CC=O,"[None, 113.91045375208, None, 98.4160015240704, 69.3799050760068, None, 91.1199543810498, 74.0429244550048, None, 111.148159134063, None, 108.171256438053, 105.504970697043, 77.2840084400615, None, None, None, None, None, None, 84.4790266340518, None, 89.2838630470485]"
CN(CNC(N)=O)N=O,"[74.8310757590124, 69.1401966379699, None, 99.7758135270258, 102.981757008029, None, 50.2170352339845, None, 91.2667914870001, None, None, 85.652468464014, None, 106.364658027013, 109.793367203024, None]"
COC[C@@H]1CCOC1=O,"[86.2912726259707, 86.5372561539917, None, None, None, None, None, None, None, 95.7660310170193, None, None, 94.1200749100016, None, None, 97.9786277509975, None, 95.936085956018, None]"
C=C(CCO)C(=O)OC,"[None, 103.488156770998, 75.2521342980194, None, 102.027943328011, None, None, 93.5841822239991, 110.423386239003, None, 87.2187309279833, None, 91.3659379089995, None, 104.318978687005, 98.2898722150321, None, None]"
CN(C)[C@H](CN)C(=O)O,"[79.8203998179713, None, None, None, 87.1578625549943, None, None, 109.128207662991, 92.1854646629992, None, None, None, None, None, None, 90.1755533360087, None, 100.149181382011, None, None]"
CC(=O)n1cnc(C)c1,"[91.4399839709909, None, None, None, None, None, 109.785209585973, None, None, 97.2513448200146, None, None, 113.633722282994, 90.3249004779883, None, None, 118.333764693006]"
CC(C)=C1[C@H](C)C1(C)C,"[96.5202968350055, None, None, None, None, None, 83.780609116996, None, None, 88.1819572430126, None, None, None, None, None, None, 96.3715772020242, None, None, None, None, None, None, None, None]"
CC(C)(O)NO,"[87.645437047976, None, 99.1677573059915, 73.8565542819759, None, None, None, None, None, None, None, 107.06809561602, 84.2794787720205, 74.2782403300171]"
CC[C@@H]1CC1=C(C)C,"[86.8321853840318, None, None, None, None, None, None, None, 100.146043837018, None, None, 95.3845055450195, None, None, 96.141281399035, None, 88.2315304540301, None, None, None, None, None]"
CO[C@@H]1OCC(C)(C)O1,"[89.6898613700222, None, None, None, None, 87.2645390850103, None, None, None, 96.0722554089952, None, None, None, 95.6229589649882, None, None, None, None, None, None, None]"
CCO[C@@H]1OC[C@H](C)O1,"[88.1311290140339, 90.8651857269797, None, None, None, None, None, None, None, 101.267402420005, None, None, 94.2656569980264, None, None, 95.1579747960207, None, None, 101.414239526027, None, None]"
CCO[C@@H]1OCC(C)(C)O1,"[88.0890859109617, 90.8764808889868, None, None, None, None, 87.2582639949905, None, None, None, 101.257362275995, None, None, 94.2085536789922, None, None, 95.5602080650039, None, None, None, None, None, None, None]"
CCO[C@]1(C)OC[C@H](C)O1,"[87.6448095389776, 90.2859949199795, None, None, None, None, None, None, None, None, 101.330153320025, None, None, 93.8891515980139, None, 103.621188679019, None, None, 94.0378712310308, None, None, 101.514013457025, None, None]"
O=C(O)C1=COCCO1,"[None, 110.831267089007, 110.03495816802, None, None, None, None, None, None, 112.574487091029, 114.391125646044, 96.0214271800165, None, 95.4039583240417, None]"
OCCC(O)(CO)CCO,"[None, None, 85.8338185650199, 93.5841822239278, 81.2040571629379, 95.8739625649252, None, None, None, None, None, None, None, None, 106.036470819949, 94.470852440972, None, 103.903567728984, None, None, None, None, None]"
CC#CC(C)(C)OC(C)=O,"[126.643866379963, None, 117.235623942889, 77.1359163159717, None, 78.397836914996, None, 93.1317482349643, None, 90.6775605359897, None, None, None, None, None, None, None, None, 97.2871128329956, None, None]"
CC(C)=C=CO,"[None, None, None, None, None, 89.6603684469896, None, None, None, None, None, None, 83.4549319459978]"
CC(=O)OC(C)=C=C(C)C,"[None, None, 74.7413419720249, None, None, None, None, None, None, 97.2940154320138, None, None, 89.3792444150217, None, None, 90.0939771660363, None, None, None, None, None]"
Cc1ccnc2ccnn12,"[111.058425347004, None, None, None, None, None, None, None, None, None, None, 89.7551223060001, None, None, 115.014242083004, 105.716441230008, 120.503063306022, 114.91948822403]"
Cc1cnc2ccnn2c1,"[106.981499373953, None, None, None, None, None, None, None, None, None, None, 89.7356695270135, None, None, 105.388881532015, 120.496160707004, 115.13911637401, None]"
CC1(C)N=NC(C)(C)OO1,"[70.8884367120504, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1ccnc1/C=C\C#N,"[77.8242936890172, None, None, None, None, 121.796986864001, None, None, None, None, 94.2832272500177, None, None, 118.694582367987, 115.537584589003, 104.780825311016, 105.120935189014]"
COC1=N[C@H](C)CCC1,"[77.437120635996, 102.080654083985, None, None, None, None, None, None, None, 97.7251141149955, None, None, None, 101.146920692024, None, None, 98.567858702008, None, 97.0907025159921, None, 90.6079070370229, None]"
Cc1cc(C=O)ccc1N,"[104.709289285019, None, None, 102.489162442988, None, None, None, None, 108.857123775033, None, 90.4045941210368, None, None, 111.43995081904, 89.7042940770214, 111.625065974036, 112.101972814045, 93.6061450390507, None]"
Cc1cc(N)ccc1C=O,"[101.704776192971, None, None, 108.245930009007, None, None, None, 101.021418891984, None, None, 90.9668421850084, None, None, 112.04361447705, 94.6553400870056, None, 112.229357141044, 109.895651170015, 87.8292971850112]"
C=COCC(C)(C)C,"[None, 101.068482066972, 68.9657491359823, 86.3452383999771, 87.748976033, None, None, None, None, 108.355744084015, 97.305310594021, None, 101.145038164993, None, None, None, None, None, None, None, None]"
Cc1ccc(NCO)cc1,"[103.126711587019, None, None, None, None, 77.2400828099941, 91.4035884490115, None, None, None, 88.5107719590028, None, None, 110.618541538045, 111.315704037033, 89.6208353800181, 92.4647061680076, None, 104.79337549102, None, None]"
C/C=C/C(=C\C)C(=O)OC,"[100.440345557989, None, 113.390248791003, None, None, None, None, None, 91.019552941018, 83.4015936810255, None, None, 106.052158545017, None, None, 81.0126669180287, None, None, 97.8317906450115, None, None]"
NC(=O)NCC1CC1,"[99.2148204810154, None, 96.2667831990035, None, 92.0260773769736, None, None, None, 107.213677704009, None, 102.860647771013, 91.5190501050053, None, 105.349348465008, None, None, None, None]"
C#CCC(C)(C)/C=N/O,"[None, 126.013847343984, 60.9486941519987, 73.9920962259904, None, 97.7119364259931, None, 62.262070489, None, 89.5668696060117, None, None, None, None, None, None, None, 103.63499387702, 82.6674081510243]"
C#CC(C)(C)C/C=N/O,"[None, 121.204618367999, 77.0449275109874, None, 61.3659876369795, 101.566096704, None, 62.7163870049944, 131.472548135006, None, None, None, None, None, None, 85.5828149650116, None, None, 82.2758425350141]"
CCC1=C(O)[C@H](C)OC1=O,"[78.3664614650395, 110.991281883996, None, 118.963156220022, None, None, None, None, None, None, 98.6638675790153, None, None, 87.3266624760318, None, 83.818887166042, None, 102.366798188012, None, None]"
O=C(O)C1=CC=CCCC1,"[None, None, 104.393024748997, None, None, None, None, None, None, None, 112.113895485015, 107.641638842035, 105.929166781042, 105.115287608028, 76.5284876040429, None, 96.6752915580422, None, 79.7620414810473, None]"
CN1CCC[C@H](NC=O)C1,"[82.9585723269669, None, None, None, None, None, 104.83604610302, None, None, None, 93.854638602994, None, None, 91.8271570240121, None, 98.0934618979929, None, 99.270668782017, None, None, 113.873430720995, 95.3857605630163, 92.0348625030228, None]"
C=CC/C=C/CC=C,"[None, 85.4755109259971, 86.2347968160063, None, None, None, None, 109.645275079041, None, 106.633859388046, 74.4388826340395, None, None, None, None, None, None, None, None]"
COC1=CC(=O)C[C@H](C)C1,"[68.1110818780356, 105.229494246025, None, None, None, None, None, None, None, None, 100.56521984903, None, None, 112.492910921021, 92.3831299980352, None, None, 100.762257675032, None, None, 88.8113487700287, None]"
CC1CC(=O)C(C)C(=O)C1,"[88.316871677993, None, None, None, None, 80.3864129359691, None, None, None, None, 101.098602499003, None, None, 95.2000178990216, None, None, None, 101.168255998006, None, None, None, None]"
CC(C)CCCC#CCO,"[87.3693330879954, None, 85.9593203650241, 89.72123682005, None, 124.930766810008, None, 119.473321037018, 82.2030514910196, None, None, None, 94.8981860700345, None, None, None, None, None, 96.876721947033, None, 87.0091429220487, None, 82.2588997920212, None, 103.982006354]"
O=C(O)CCOC[C@@H]1CO1,"[None, None, 95.4805144220624, 83.0244607720502, 85.5991301990417, 86.0885872190187, None, None, None, None, 112.988015522019, 93.6714059750643, None, 94.5505460840562, None, 93.4342075730211, None, None, 103.618678643061, None]"
CCc1cc(O)ccc1N,"[77.4528083609921, 101.453145084, None, None, 111.729859977021, None, None, None, 104.096212992033, None, 98.621196967016, None, None, 86.2517395589992, None, 111.42991067503, 79.4589546340278, 111.754332828031, 111.332646780025, 86.9614522380265, None]"
CCCC[C@@H]1CCCOC1,"[88.9475182230416, 86.7449616330023, 87.6849701150189, None, None, None, None, None, None, None, 100.290370907011, None, None, 96.7210997150335, None, 96.5397496140277, None, 97.7037788090137, None, None, 97.4527752090411, None, 98.5816639000088, None, 94.5969817500103, None, 94.6365148170175, None]"
CCCCC1=CCCOC1,"[88.8659420530335, 87.6065314899673, 75.6010293019946, 100.856384024937, None, None, None, None, None, None, 100.623578186026, None, None, 96.6056380590397, None, 97.2525998380114, None, 86.0590942960218, None, 108.732876993026, 85.2634128839976, None, 95.3675628020266, None, 80.1605096960044, None]"
CCCC[C@@H]1C=CCOC1,"[89.179069043992, 86.7493541959912, 87.8035693160048, None, None, None, None, None, None, None, 100.092078063012, None, None, 96.255488037032, None, 96.4726061510189, None, 97.4759930420181, None, None, 107.208030123024, 109.339678196028, 78.3256733800355, None, 94.3522532400218, None]"
C=C(C)C/C=C/C=C(C)C,"[None, 99.1112814959914, 77.1597616580185, 88.9136327370201, None, 115.269638246002, None, 98.4398468659745, None, 110.380088118005, None, 88.6914945510102, None, None, 71.5736765400325, None, 107.60900837401, 105.589684412007, 99.8843725840371, None, None, None, None, None, None]"
CCN1CCCC=CC1=O,"[82.0957474519695, 92.6002481119864, None, None, None, None, None, None, None, None, 100.536981943995, None, None, 91.615686491011, None, 88.9926988710345, None, 97.1045077139929, None, 80.8859100999921, None, 104.281328146993, 107.982376228959]"
CCO/C(C)=C\C(C)(C)C,"[87.8255321309851, None, None, 97.8612835679727, None, 97.4985833659611, 72.262053912971, None, None, 101.319485667016, None, None, 93.618695219019, None, 86.1099225250005, None, None, 108.487520974039, 99.9628112090174, None, None, None, None, None, None, None, None]"
CCC1(C(C)C)OCCO1,"[90.464207476029, 84.9628360729717, 83.3620606140183, 88.2020375310332, None, None, None, None, None, None, 100.149181382011, None, None, 97.5312138340214, None, 94.9747421680196, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)C[C@H](C)N(C)C,"[88.8195063870081, None, None, None, None, None, None, 78.6293877359821, None, 99.0667283569969, None, None, 96.87170187501, None, None, 99.3359297179949, None, None, 96.0088770000126, None, None, 100.132238639018, None, None, 89.841091038997, None, None, None, None, None]"
c1nc2c([nH]1)CNCN2,"[None, None, None, None, None, None, None, None, None, None, 115.518131810016, 77.2162374680186, 82.17857864001, None, 97.7803349069988, 90.6311248699999, None, 85.1692865340212]"
CN(C)C(=O)CC(C)(C)O,"[91.0954815300403, None, 95.2527286550311, None, 88.1223438879847, 84.9126353529914, 84.5424050430344, None, None, 91.3238948059986, None, None, None, None, None, 97.7332717320463, None, None, None, None, None, None, None, 107.89766251403]"
C[C@H](O)CCC(=O)N(C)C,"[None, None, None, 89.7400620900024, 86.4644651099971, None, 94.2116912239843, 91.3188747340113, None, 100.72460713502, None, None, None, 107.18732232604, 97.8148479020187, None, None, None, 91.4713594210187, None, None, None, None, None]"
C=CC/C=C(/O)C(C)(C)C,"[None, 83.1204696490218, 80.5759206539543, None, 103.745435460991, 90.7660393049803, 74.7093390129987, None, None, 109.498437973019, None, 106.20652575902, 72.3467676280068, None, 103.96004353902, 78.712218923987, 98.2980298320115, None, None, None, None, None, None, None, None]"
O=C=Nc1ccon1,"[None, None, 111.798885967025, None, None, None, None, None, 121.512097778007, 117.518630501995]"
C=C[C@H](C)CC(C)=O,"[None, None, None, None, 84.0504379869924, 84.8185090029794, None, 109.613272120015, None, 105.979995009985, None, None, None, None, 90.7258787290104, None, 95.1065190580079, None, None]"
CCCC1=CC(=O)OC1=O,"[90.1159399809808, 74.9961106259881, 112.760857263987, None, None, None, None, None, None, None, 100.363161951005, None, None, 97.7602546190138, None, 82.7075687269942, None, 118.014362612028]"
CCC(=O)C[C@](C)(N)CC,"[84.7049298740165, 82.7094512539538, None, 84.1370342289878, None, None, None, None, 89.8567787639931, 100.371947077019, None, None, 89.6296205059959, None, 90.7880021199962, None, 100.737157314988, None, None, 99.5254374360159, None, 97.4785030780118, None, 99.0968487889922, None, None]"
C=C=CC/C=C(\C)CC,"[None, None, None, 86.9765124540241, None, 97.3059381029837, 95.7528533279812, 75.826932541995, 90.12472510703, None, None, 74.2280396100368, None, 106.381600770006, 86.7675519570166, None, None, 85.342479018012, None, 99.769538437006, None, None]"
C=C=CCC=C(C)C,"[None, None, None, 87.0336157730226, None, 98.1794306309899, None, 90.1234700890332, None, None, 74.4338625620165, None, 106.990912009037, 87.4509092580035, None, None, None, None, None]"
C#CCC/C=C(\C)CC,"[None, 125.046228465966, 62.8789118359764, 100.108393297007, None, 97.5387439420024, 95.9216532489831, 75.8313251050196, 131.485725824009, 88.5126544859981, None, 83.7511161939991, None, 106.533457948015, 86.8277928210072, None, None, 85.1862292770141, None, 99.8071889770179, None, None]"
CC1(C)C=CC=C[C@H](O)C1,"[65.3971054530035, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.038980856015, 105.142270495031, 105.055046744002, 106.969576703019, None, 103.535847455021, 98.1574678160097, None]"
C[C@@H]1C=CCC=CC1,"[None, None, None, None, None, None, None, None, 100.734647278995, None, None, None, 104.867421553012, 104.625203079017, 73.502011697015, None, 104.618300479999, 104.596337665019, 85.076415202006, None]"
CN1CCCOCCN1C,"[67.0399240150291, None, None, None, None, None, None, None, 68.7285507339748, None, 86.9470195309916, None, None, 91.9808967290164, None, 100.078900374045, None, 98.020670854034, None, 92.1691494290404, None, 85.9950883780051, None, 86.6081646710267, None, None]"
C/C=C(/C)C(=O)OC(C)C,"[99.5969734619779, None, 100.583417609984, 100.015521964991, None, 97.6629907240097, 91.9156357930028, 87.5820586389934, None, 83.1254897210092, None, None, 103.867172207005, 87.6353969040014, None, None, 96.2190925150169, None, None, None, None, None, None]"
C[C@@H]1OCCOCO1,"[None, None, None, None, None, None, None, None, 102.939086395994, None, None, None, 94.529210778003, None, 94.4689699140124, None, 97.0693672100103, None]"
CC1=CC=NCCN1,"[100.030582181025, None, None, None, None, None, None, None, 89.5129038320052, None, None, 109.516008225011, 98.1599778520034, 80.4115132960127, None, 89.9854181089894, None, 88.2829861920072]"
CCOc1cc(=O)c1=O,"[92.0888282770292, 62.1491188689998, 112.238769776021, None, None, None, None, None, None, 101.992175314923, None, None, None, None, 116.153170918018]"
C=CCOc1cc(=O)c1=O,"[None, 99.9502610290134, 46.8837074260179, 111.754960336958, None, None, None, None, None, None, 110.322357290008, None, 107.932803018013, 82.5174335000106, None, 116.397899428007]"
N#CNc1ccc(O)cc1,"[None, None, 95.7766986699924, None, None, None, 112.66673091401, None, None, None, 80.5922358880201, 112.079382490031, 112.156566097014, 85.02056690104, None, None]"
CCCc1ccnc(N)c1,"[89.5555744439688, 78.5076509899684, 101.23728198801, None, None, None, None, 107.117041318039, None, None, 100.23828766, None, None, 97.3115856840052, None, 88.5452849540227, None, 113.170620641022, 105.763504405032, 96.7876156690439, None, 112.167233750023]"
COC(=N)N(C)C,"[71.572421522, 101.642025292987, None, 99.3566375149783, 81.3797596829937, None, 98.6739077230256, None, None, 99.1941126839963, 91.8873978880027, None, None, None, None, None]"
Cc1cccnc1N(C)C,"[98.7717991270281, None, None, None, None, None, 93.4787607119799, 72.6165964980033, None, None, 88.8276640039875, None, None, 109.984129939006, 112.847453506018, 105.76036686004, 90.5118981600512, None, None, None, None, None]"
C/C=C/C=C/C(C)(C)C,"[102.240668879009, None, 114.65656195298, None, 96.8842520549783, 67.7483816759883, None, None, 81.6276257380099, None, None, 106.978989337995, 107.87758222601, 106.621309208007, 106.95890905001, 100.811203377016, None, None, None, None, None, None, None, None]"
CCNc1cnccc1N,"[82.9717500160406, 68.5986563709817, 102.536225617941, None, None, None, None, None, None, None, 100.666248798061, None, None, 90.7597642150318, None, 83.3457453800238, 104.736272172022, 106.201505687032, 112.50357857403, 86.6853482780458, None]"
CC(C)OC(=O)CCC=O,"[89.224877201019, None, 98.2980298320115, 103.330652012004, None, 94.0159084159792, 80.2759713519982, 85.5081413939861, None, None, None, None, 97.1434132720017, None, None, None, 94.148940324, None, 90.3305480590097, None, 89.9239222270019]"
COC(=O)[C@]1(C)CC=NN1,"[None, 99.9828914970023, None, None, None, None, None, None, None, None, 98.6914779750169, None, None, 101.266147402008, None, None, 81.7487349750252, None, 110.880840300025, 88.8879048680137]"
OCCC1(CCO)CO1,"[None, None, 95.8438421330012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.940341414026, None]"
C[C@H](N)CCC(C)(C)O,"[None, None, None, 91.9702290760076, 86.1689083710299, 83.2522465390458, None, 100.143533801025, 100.445365630047, None, None, None, 100.806810814027, None, 95.3951731980282, None, 96.3797348190393, None, None, None, None, None, None, None, 108.163726330036]"
Cc1oc(=O)[nH]c(=O)c1C,"[107.117041318004, None, None, None, None, None, None, None, 109.805917383063, None, None, None, None, 121.891740723083, 89.6089127090482, None, None]"
COCCC1=NCCN1,"[84.7149700179555, 87.2708141749945, None, 106.234136154985, None, None, None, None, None, 95.8463521689949, None, None, 94.3440956230067, None, None, None, 84.2637910469888, None, 89.5091387780147, None, 93.131748235]"
COCCC(=N)OC,"[85.4334678230319, 85.9097471540065, 81.5498146219924, 101.836553082995, None, 104.146413712013, 83.0966243070107, 95.7936414130209, None, None, 93.6538357230373, None, 93.1091579110213, None, 98.342582971006, 97.964195044034, None, None]"
C=CCCC(=O)C(=C)C,"[None, None, 69.8925799289965, 83.8433600170159, None, 93.4542878610061, None, None, 109.691710745031, None, 105.777309603033, 84.6126860510354, None, 90.7164660940341, None, 108.842063559036, None, 89.3171210240358, None, None]"
CO[C@H](C)N(C)N=O,"[85.4290752600073, None, None, None, 69.5399198710308, 45.5232679139928, None, 96.0138970720355, None, None, None, 101.005731167024, None, None, 90.3807487790257, None, None]"
CCN(N=O)[C@H](C)OC,"[79.6465798249821, 67.994992712972, 44.571964269969, None, None, None, None, 84.5041269939884, 100.043759870027, None, None, 85.7252595080086, None, None, 99.7325154060281, None, None, 94.701148243997, None, None]"
CCN(COC)N=O,"[81.8529014690119, 69.8185338669694, 67.855685714967, 77.342994285984, 83.1631402609854, 44.2682499139868, None, 101.467577790999, None, None, 87.8851454860129, None, 94.4457520809997, None, 94.9772522040133, None, None]"
C=CC(C)(C)[C@H](C)C(=O)O,"[None, 95.4962021470228, 73.4995016609857, None, None, None, None, None, 111.311311474008, 109.421254366036, None, 105.897163822016, None, None, None, None, None, None, None, 100.116550914022, None, None, 112.464045507023]"
CC1=C2CCC=C2OC1=O,"[112.204256781001, None, None, None, None, None, None, None, None, None, None, 86.0082660670075, None, None, None, None, 78.1016526670304, None, 115.496796503999]"
C=C1C(=O)O[C@H]2CC=C[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.540730422027, None, None, 86.0459166070194, None, 112.712539071037, 113.489395213038, None]"
C[C@@H]1OC(=O)C(C)(C)[C@H]1C,"[None, None, None, None, None, 80.3788828280237, None, None, None, None, 101.420514616047, None, None, None, None, None, None, None, None, None, None, 99.4871593870412, None, None]"
C=C=C(C)CC(C)(C)O,"[None, None, 77.4647310319976, 77.9730133219985, 73.9042449659982, 83.6839727309902, None, 96.6451711259755, None, None, 88.3858976679971, None, None, 90.4334595349996, None, None, None, None, None, None, None, 103.811951415001]"
C[C@@H]1C(=O)NC(=O)C1(C)C,"[None, None, None, None, None, None, None, 79.3987137700015, None, None, 100.435325486037, None, None, None, 122.428260918048, None, None, None, None, None, None]"
CCC/C(C)=N/N(C)C=O,"[89.6515833210118, 75.2941774009846, 86.276212409973, 87.7000303310166, None, 68.5158251830125, 77.3373467049982, 80.4064932240254, None, 100.738412333021, None, None, 96.9639456980268, None, 84.9107528259962, None, 88.3231467680128, None, None, 92.8242688250272, None, None, 90.5169182320029]"
CC/C=N\N(C)C=O,"[75.3406130669744, 86.3571610709827, None, 67.4076442889925, 77.8155085630037, 80.5727831090336, None, 100.011129402002, None, None, 82.8186378199992, None, 92.683079300027, 92.9535356790219, None, None, 92.3781099260122]"
CO/C=C/C=C/C(=O)OC,"[59.9490723150256, 104.118803316011, None, None, None, 108.781195186011, None, 99.6798046500185, 93.2741927779257, None, None, None, 109.396781515026, 113.650665026023, 106.738025882033, 113.49818033898, None, None, None]"
C#C/C=C/CCO,"[None, 136.166315454998, None, 102.230001226036, 67.9291042679957, 95.2238632410327, 127.079357626041, 100.051289978008, 107.069350634017, 79.9314689110119, None, 92.1365189610158, None, 104.10750815404]"
C#C/C=C/CCNCC,"[None, 137.878160006992, None, 102.11328455201, 62.9535854070019, 83.0997618520028, 82.6203449759648, 82.680585839991, 127.624662947019, 100.287233362019, 108.033204458009, 79.7024281260195, None, 88.8715896340192, None, 93.0181691060014, 90.5696289880125, None, 100.395164909996, None, None]"
C=C=C(C)[C@H](CO)CC=C,"[None, None, 78.6413104070233, None, None, None, None, 99.4225259599903, None, None, None, 88.705299749011, None, None, None, 92.3454794580233, None, 103.194482559027, 83.4687371439986, None, 105.681928235024, 109.523538333027, None]"
C=CCC(=C)/C=C(\C)CO,"[None, 87.5726460039815, 80.0601082559725, None, 109.581269160989, None, 99.8824900570061, 94.3610383659996, 78.6726858569798, 109.673512984005, None, 106.635114406008, 76.8930703330142, None, 110.080138816013, None, 98.6029992059906, 85.1284984490172, None, None, 77.2105898869972, None, 103.228368045012]"
C=CCC(=C)/C=C\CCO,"[None, 88.5076344140107, None, None, 110.313572163994, None, 99.7488306399869, None, None, 109.607624539029, None, None, 78.116712883028, None, 110.524415188033, None, 96.9288051940085, 105.86327833603, None, None, 93.1794389190222, None, None]"
C=CCC(=C)/C(C)=C/CO,"[None, 87.7401909069865, 81.613193030975, None, 104.889384367992, 88.6048983090149, None, 96.4920589300054, 76.5027597350008, 109.352228375996, None, 105.911596529015, 77.5613674180033, None, 111.527174569998, None, 88.1524643200157, None, None, 107.68995703502, 75.7089608500075, None, 104.607005317992]"
C#CC[C@](C)(CO)CC=C,"[None, 125.397005997008, None, None, None, 95.4353337739982, None, 99.5015920940047, None, 131.486980842006, 87.5588408060163, None, 100.220717408008, None, None, 93.6343829440151, None, 103.946865850017, 85.4861785790059, None, 105.275302403016, 109.313322818023, None]"
C#C/C=C\CCOC,"[None, 138.265333059978, None, 103.746062969989, 69.0862308639991, 86.4312071330097, None, 127.056139793028, 100.599105335016, 108.673891147032, 81.0773003450082, None, 93.9311947010147, None, 95.4880445300434, None, None]"
C#C/C=C/CNCC,"[None, 137.656649330016, None, 94.591961678023, 64.7457511110072, 84.3773701759874, 82.6667806419902, 126.981466222038, 100.147298855015, 109.028433732029, 70.9944857330323, None, 94.0692466810229, 90.5382535380204, None, 100.444738121013, None, None]"
C#C/C=C(\C)CNCC,"[None, 139.385436625003, None, 102.893905748036, 91.6771823730341, 66.0911304069991, 84.1056587789957, 82.6755657680037, 125.110234384018, 101.627592586023, 85.1366560660322, None, None, 73.0401650730396, None, 93.5277064140347, 90.5269583760132, None, 100.393909892035, None, None]"
C=C=C[C@H](CC=C)CCO,"[None, None, None, None, 99.8755874579879, None, None, 85.9781456350122, 94.9803897490053, 90.0080084330393, None, None, None, 85.0042516670455, None, 105.53822867403, 109.446982235042, None, 95.8984354160417, None, 91.024573013041, None, 103.901685202025]"
N[C@@H]1C(=O)N=CNC1=O,"[None, None, None, None, None, None, None, None, None, 104.825378450011, None, None, 102.848725100008, None]"
C=C=C[C@](C)(CO)CC=C,"[None, None, None, None, None, 97.1691411410081, None, 99.6923548299868, None, None, None, None, 101.189591304023, None, None, 93.5019785450283, None, 102.659844891021, 85.3656968510247, None, 105.820607724031, 109.516008225011, None]"
C#C[C@H](C)[C@H](CO)CC=C,"[None, None, None, None, None, 94.8090797920098, None, None, None, 131.362106551036, None, 100.074507811021, None, None, None, 92.9886761830402, None, 104.064210033042, 83.7310359060141, None, 105.613529754019, 109.766384316021, None]"
O=C1CCCC(O)CCC1,"[None, None, None, None, None, 91.1877253529857, None, None, None, None, None, None, None, None, None, None, 86.6238523960228, 105.981877537016, None, None, None, None, None, None]"
CC(C)=CCCCCN,"[98.2057860090304, None, None, 98.8081946490076, 72.5758084130349, 88.1392866310133, 80.9336007840143, 85.9637129280486, 87.1923755500498, None, None, None, None, None, 105.694478415028, None, None, None, None, 97.4678354250387, None, 89.9107445380352, None, 98.2421815310455, None]"
CCCC[C@](C)(CC)OO,"[89.239937416981, 87.1917480409801, 88.0934784740219, None, None, None, 89.7984204269978, None, 44.2494246439986, 100.086430482026, None, None, 97.130235583035, None, 97.0543069940127, None, 96.430563048018, None, None, None, None, 97.64479296302, None, 99.9025703450268, None, None, None]"
COC/C(C)=N/O,"[84.9960940499948, 72.4239512349903, 94.0165359249776, 100.973100698964, None, 64.3849334359908, 96.3483593690115, None, None, 81.5767975089956, None, 89.4394852790122, None, None, 82.6862334210124]"
C/C=C/C(=O)/C=C/CCC,"[101.610649842995, None, 95.5325976690023, None, 95.338069878994, None, 99.7613808199909, 70.5615045229841, 89.95467016796, 83.592983926006, None, None, 105.035593965015, 106.656449712025, 106.29500452801, 104.692346542026, 79.4056163690198, None, 97.1634935600223, None, 99.9803814610087, None, None]"
C=C/C=C/NC(=O)OCC,"[None, 117.031056008978, None, None, 84.7952911700024, None, 101.687833449978, None, None, 110.363772884046, None, 98.890398328014, 109.688573200039, 111.252953137013, None, 96.263018145013, None, 101.587432010018, None, None]"
COC(=O)[C@H](C#N)CC#N,"[97.4753655330197, 104.176534144044, None, None, None, None, None, None, None, 99.4407237210514, None, None, None, 94.6628701950579, None]"
C#CCOC(=O)OC,"[None, 120.365011326014, 79.4256966570048, 103.212052811018, None, 103.708412430013, 94.0152809069808, None, 86.3590435980136, None, 98.8791031660426, None, None]"
CC1=N[C@H](C)[C@H](C)N1,"[105.255849623923, None, None, None, None, None, None, None, 93.8634237290075, None, None, None, 100.47046599002, None, None, None, 100.05066246901, None, None, 92.216840113027]"
C[C@@H]1CN=C(CO)N1C,"[None, None, None, None, 99.9872840599913, 86.8999563560034, None, 74.3962120220046, None, 99.4388411940205, None, None, None, 82.7803597710245, None, 79.559356074024, None, 103.559065287998, 86.8434805460033, None, None]"
OCC1=NCCN1,"[None, 100.47046599002, None, None, None, None, None, 102.316597468031, None, None, 83.6864827670196, None, 89.4758808010274, None, 88.7122023480293]"
C1=C2CCCC[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 109.166485712001, 93.4724856220314, None, 95.1937428090017, None, 96.0157795990308, None, 95.8764726010258, None, None, 95.2062929890057, None, 81.9633430530184, None, 95.3550126220226, None]"
O=C1CCC/C1=C\C1CC1,"[None, None, None, None, None, None, 109.094322177005, None, None, None, None, 89.8862716870256, None, 93.2773303230248, None, 79.1012745040391, None, 103.378970205024, 86.7248813450174, None, None, None, None]"
C=C(C)C1=CC(=O)CCC1,"[None, 85.9681054910019, 107.293371346951, None, None, None, None, None, None, None, 107.331649396032, None, 88.3714649610335, None, None, 108.644398224035, None, None, 97.15031587102, None, 83.2880145519912, None]"
O=C1CCC[C@]12C=CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 89.6716636089968, None, 96.471351133022, None, 97.1929864830192, None, 112.233749703998, 111.979608558997, 83.8383399449929, None, 96.2598806000209, None]"
C/C=C/C1=CC(=O)CC1,"[102.514262803032, None, 119.731854745007, None, None, None, None, None, None, 81.7481074660268, None, None, 106.086671540037, 108.69271641702, 115.477343725012, 91.6884775350056, None, 86.7380590340198, None]"
C=C(CCC(C)=O)OCC,"[None, 100.881484385016, 73.8709869890108, 84.2255129979784, 85.0513148419623, None, 100.808693340986, 67.3480309339646, None, 114.952118692019, None, 87.9874294530043, None, 90.2320291460088, None, 94.2932673939924, None, None, 95.4390988280243, None, 101.431809778018, None, None]"
C1=CCC[C@]2(CCC1)CO2,"[None, None, None, None, None, None, None, None, None, None, None, 106.963301612999, 106.836544794998, 87.0963666730069, None, 96.5999904780183, None, 95.3054394110051, None, 96.8547591320171, None, 87.4126312089931, None, 102.009118058023, None]"
CC(=O)NC1CCC1,"[86.8215177309874, None, 95.7986614850083, 97.7935125959655, None, None, None, None, 95.7992889940067, None, None, 104.505976368997, 91.6602396300055, None, None, 97.8393207529925, None, None, None]"
C=CCC[C@@H]1OC1(C)C,"[None, 99.3528724609878, 71.9890874980181, None, None, None, 94.103132166973, None, None, 109.591309304999, None, 105.951129596022, 84.1809598590196, None, 95.3594051850115, None, None, None, None, None, None, None, None]"
C1=C[C@@H]2CCCC2=C1,"[None, None, None, None, None, None, None, None, None, 112.984877977027, 114.157692298027, None, 97.9459972830086, None, 96.2172099880216, None, 80.2571460820101, None, 113.521398172028]"
C1=C[C@@H]2CC=CC2=C1,"[None, None, None, None, None, None, None, None, None, 113.031941152016, 114.089293817021, None, 80.0745409630074, None, 112.261360100035, 113.317457747008, 114.130709411024]"
CC(=O)NCC1CC1,"[88.7266350550285, None, 98.5546810130056, None, 91.133759579015, None, None, None, 97.3467261880234, None, None, 107.292116329025, 90.8626756910217, None, 105.125955261001, None, None, None, None]"
C#CCC[C@@H]1OC1(C)C,"[None, 124.413071884995, 75.4322293809928, None, None, None, 93.3789867809821, None, None, 131.661428343993, 88.3394620020073, None, 96.5221793620007, None, None, None, None, None, None, None, None]"
C1=CC2=C(C=CC2)C1,"[None, None, None, None, None, None, None, None, None, 114.369790340026, 113.881588338046, None, None, 76.1657874020312, None, None, None]"
C#C[C@@H]1CC=CC=C1C,"[None, None, None, None, None, None, None, None, None, 131.175108869008, None, 76.3396073950204, None, 109.745676519001, 110.045625820993, 110.084531379002, 81.418037732004, None, None]"
CC1=CC=CCC(C)=C1,"[None, None, None, None, None, None, None, None, None, 86.4462673490074, None, None, None, None, None, 74.7670698410313, None, 83.2823669710055, None, None, None]"
CC1=NOC(=O)CC1,"[100.648678545962, None, None, None, None, None, None, None, 90.0098909599989, None, None, 92.9999713450117, None, None, None]"
C=C=C(C=C)CCCCC,"[None, None, None, None, None, None, 87.3831382859962, 87.4866772709845, 89.2581351780064, 83.0338734070265, None, 107.529314731033, 109.006470917013, None, 89.8285408590287, None, 96.153831579039, None, 97.251972329013, None, 97.0944675700183, None, 100.087685500023, None, None]"
C/C(=C\C(C)(C)C)[C@H](C)O,"[95.5256950700197, None, 92.5337321580117, 71.564891414019, None, None, None, None, None, 87.0725213309957, None, None, 104.410595001024, 98.8420801349934, None, None, None, None, None, None, None, None, None, None, None, None, 105.242044425993]"
CC=C=C(O)CCCC,"[None, None, None, None, None, 77.622235791028, 88.1047736359934, 89.2399374170167, 88.1719170990379, None, None, None, 82.5224535720336, 87.1045242900219, None, 97.4822681320379, None, 97.0900750070294, None, 100.853246480016, None, None]"
CC1(C)C[C@@H]2OC(=O)C[C@@H]21,"[87.5381330090329, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.8969227640054, None, None, 92.224370221008, None, None]"
C[C@@H]1C(=O)C=C[C@@H]1O,"[None, None, None, None, None, None, None, None, 99.1790524680343, None, None, None, 114.958393782003, 111.751822792002, None, 103.088433538009]"
C#CC(=C(C)C)C(C)C,"[None, 135.162301055001, None, 97.3944168719744, None, None, 74.6095650820009, None, 123.331246369016, 83.4373616940422, None, None, None, None, None, 87.2890119360199, None, None, None, None, None, None]"
CCC(C#CCOC)CC,"[None, 76.9288383459595, None, None, None, 72.4590917390086, 85.7654200839786, None, None, None, None, None, None, None, 86.6025170900053, 82.4126394969898, None, 96.7989108310154, None, None, None, None, None, None, None]"
C#CCC(CC=C)CC=C,"[None, 126.465653823985, 78.9839303210144, 75.7949295830044, None, None, None, None, None, 131.413562289013, 90.0927221480038, None, 97.8117103570266, None, None, None, None, None, None, None, None, None, None]"
C#C[C@H](C)CCC=C,"[None, None, None, None, 76.4851894830095, 99.2932591059957, None, 131.452467847022, None, 101.797647525022, None, None, 98.5220505450166, None, 84.1131888870123, None, 105.134112878016, 109.58064165199, None]"
C=CCC(=C)C(=C)C,"[None, 87.5400155359925, None, None, 106.177032835987, None, None, 109.351600866998, None, None, 77.3448768129435, None, 110.314199673029, None, 110.474214468017, None, 89.1596162650055, None, None]"
C=CCC(=C)/C=C\OCC,"[None, 86.9595697109956, None, None, 113.254706846988, None, 97.2908778869504, 56.1752331889941, 87.4841672350265, 108.321858597994, None, 104.724349501016, 78.3419886139943, None, 109.611389593019, None, 103.286726382008, 104.180299197999, 93.1995192070072, None, 100.489918769006, None, None]"
C=C=CC(CC=C)CC=C,"[None, None, None, 61.5360425760139, None, None, None, None, None, 89.7651624500104, None, None, 82.6366602099949, None, None, None, None, None, None, None, None, None, None]"
Cn1[nH]nnc1=O,"[66.7638200550485, None, None, None, None, None, None, 93.0696248440141, None, None, 73.968250884015]"
C=CCNCCNCC=C,"[None, 92.1540892130071, 69.7018171929787, 83.7410760499888, 73.2472430430162, None, None, None, None, 109.585661724013, None, 107.056172945015, 76.7387031190115, None, 92.7590078890136, 89.0309769200092, None, None, None, None, None, None, None, None, None]"
CC(C)CCNCCN,"[87.1409198120014, None, 85.522574101021, 81.8290561270007, 81.4519232180255, 83.760528829011, 75.0795693230271, 87.8424748740136, None, None, None, 94.7745667970256, None, None, None, 97.2023991180311, None, 91.0797938050442, None, 91.9394811350496, 91.9124982480464, None, 90.4780126740298, None, 99.6139162050422, None]"
CCC(CC)CNCCN,"[None, 85.6938840579808, None, None, 80.2157304880076, 81.8221535280181, 83.5553333859227, 75.1260049889812, 87.8939306120264, None, None, None, None, None, 95.1341294540096, None, None, None, None, None, 91.2529862889993, None, 92.2770809770176, 91.8961830140162, None, 90.4855427820108, None, 100.036857271009, None]"
C1=C2CCC[C@H](CCC1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 107.322864270019, 91.3094620989994, None, 96.2893735230178, None, 96.1463014710223, None, None, 95.0939688780039, None, 94.0993671130182, None, 82.3731064300183, None, 98.5327181979897, None]"
CN(C)[C@@H]1CCCC[C@@H]1N,"[76.7274079570044, None, None, None, None, None, None, None, None, None, 91.5196776140037, None, None, None, None, None, None, 96.4807637679983, None, 97.0674846830151, None, 96.5868127890159, None, 98.5327181980254, None, None, 99.3585200420093, None]"
C[C@@H]1O[C@H](C(=O)O)OC1=O,"[None, None, None, None, None, 110.129712026959, None, None, None, None, 102.176035451994, None, None, None, None, None]"
O=C(O)C[C@@H]1OCOC1=O,"[None, 111.475091322987, 94.4978353279752, None, None, None, None, None, None, None, 111.093565851023, 94.896303542968, None, None, 94.8216299720138, None]"
O=C1CO[C@H](C(=O)O)O1,"[None, None, None, None, None, None, 110.705765289003, None, None, 89.8065780440485, None, None, None]"
C=CCONC(=O)OCC,"[None, 98.8753381120521, 46.2838088219987, None, 81.8717267390357, None, 99.1959952110272, 95.0600833919825, 90.9335842079853, 110.018642934026, None, 107.40946051205, 82.9202942780279, None, 87.4063561190446, 96.762515309036, None, 101.557939087056, None, None]"
C#C/C=C/CN(CC)CC,"[None, 137.743245571976, None, 93.9675902230299, 59.0034162519876, 77.8826520259769, 81.2040571630092, None, None, 126.585508043003, 100.112785860031, 107.436443399018, 69.43512586801, None, 90.7340363460254, None, 99.0730034470167, None, None, None, None, None, None, None]"
C=CC(C)(C)CC#N,"[None, 96.9080973970251, 74.8944541680307, None, 66.9163047420202, None, None, 108.283580549019, None, 106.186445471035, None, None, None, None, None, None, 92.9980888180164, None]"
CN/N=C(\N)C(C)C,"[None, None, None, 101.868556042021, 96.4016976340195, 75.9179213469793, None, 93.2246195670152, None, None, None, 78.1807188010448, None, 84.0667532210226, None, None, None, None, None, None]"
C[C@H](O)[C@@H]1COC(C)(C)O1,"[None, None, None, None, None, None, None, None, None, None, 100.895289583017, None, None, None, 106.400426040029, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H]1COC(C)(C)O1,"[None, 99.2330182419694, None, None, None, None, 85.8971969739669, None, None, None, 109.049141529012, None, 86.6646404809911, None, None, None, 91.4431215160186, None, None, None, None, None, None, None]"
CC[C@H](CCO)CCC=O,"[88.0765357311361, None, None, 87.0731488401012, 97.5174086360919, None, 83.8421049990904, 86.3797513951397, None, 99.1288517481254, None, None, 99.4062107261029, None, None, 96.2536055101081, None, 92.2927687021207, None, 105.366918717106, 95.4271761571258, None, 87.6422995031267, None, 91.1074042010815]"
CCC#CC(N)(CC)CC,"[78.4900807380128, 122.927758082, None, 115.544487188021, 76.3408624130172, 70.2552801309368, None, None, None, 100.980630807016, None, None, 87.0166730300297, None, 99.6283489120414, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C/C(N)(CC)CC,"[75.5683988340413, 98.4134914880053, None, 92.2162126040286, 73.5327596380444, 65.5834756259967, None, None, None, 100.378849676037, None, None, 83.577923710044, None, 105.570859142019, 105.973092411038, 100.486153715016, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CCO[C@H](O)CC1,"[87.8361997840295, None, None, None, None, None, None, None, None, None, 99.5329675439969, None, None, 95.7829737600122, None, None, 96.8089509750257, None, 94.354135767017, None, None, 103.909842819004, 97.9968255120229, None, 97.0706222280071, None]"
CC[C@@H]1CCOC(=O)CC1,"[88.5848180210299, None, None, None, None, None, None, None, None, None, 99.8906476740212, None, None, 97.7878650150154, None, None, 97.8236330279965, None, 94.7802143780114, None, 94.4928152560236, None, 96.2473304200169, None]"
C#CC(N)(CCC)CCC,"[None, 115.797373314989, 75.6826054720027, 69.6654216709993, None, None, None, None, None, None, 99.911982980003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1[C@@H]2C[C@H]3C[C@@H]2C[C@@H]13,"[None, None, None, None, None, None, None, None, None, None, None, None, 99.2612561470408, None, None, 101.557311578022, None, None, None, None, None]"
CC(C)[C@@H]1CC[C@H](C)C1,"[87.9849194170464, None, None, None, None, None, None, None, None, None, None, None, 95.8068191020233, None, None, None, None, 94.9860373300268, None, 94.9653295330434, None, None, 100.176164269049, None, None, 95.7559908730447, None]"
C1=CCC=CC=CCC=1,"[None, None, None, None, None, None, None, None, None, 92.2124475500025, 79.4790349220128, None, 105.742169099015, 93.090960149996, None, None, None, None, None]"
C1=CCC=C=CCCCC=1,"[None, None, None, None, None, None, None, None, None, None, 85.6800788600157, 72.297194417025, None, None, 90.7233686930167, 89.4369752430186, None, 93.4204023750203, None, None, None, None]"
C1=CCC=CCCCC=1,"[None, None, None, None, None, None, None, None, None, 89.8712114709923, 78.879763826992, None, 105.845708084003, 105.553288889992, 87.9623290929964, None, 95.3161070640138, None, 85.6951390760133, None, 89.5166688859957]"
C[C@@H]1CC[C@H](C(=O)O)O1,"[None, None, None, None, None, None, 111.607495722009, None, None, 101.604374753046, None, None, None, 98.5835464270397, None, 97.9742351880443, None, None, None]"
COC(=O)[C@@H]1CC[C@H](C)O1,"[None, 100.110903333036, None, None, None, None, None, None, None, None, 98.2628893280289, None, None, None, 98.585428954035, None, 98.2195912070312, None, None, 101.418632089016, None, None]"
O=COCCCCOC=O,"[None, 102.609016662042, 95.3594051849402, 88.2691809940064, 89.468350692975, None, None, None, None, 98.4442394289991, 95.8607848760298, None, 97.873206239014, None, None, None, None, None, None]"
CNC[C@H](C)C(C)(C)O,"[83.2698167910015, 85.2772180819984, None, None, None, 82.9522972370184, None, 98.4549070820078, 92.9824010930203, None, None, 93.3614165290265, 91.0647335890109, None, None, 98.7617589830178, None, None, None, None, None, None, None, None, 106.21656590303]"
CC[C@@H]1CCCN(CC)C1,"[88.8784922330375, None, None, None, None, None, 80.3638226119904, 81.1325211370472, None, None, 99.3855029290481, None, None, 96.9200200680307, None, None, 97.7006412640216, None, 98.3331703360298, None, 90.8940511410138, None, 90.525075849018, None, 99.3447148440441, None, None, 91.7681711780184, None]"
CC(C)(O)[C@H](O)C=O,"[85.279728117992, None, 97.6033773690175, None, None, None, None, None, None, None, None, None, None, 107.499194299037, None, 105.803664981002, 91.5861935680141]"
C=CCC(C)(C)CCC=O,"[None, 98.3030499039988, 70.594134990973, 85.2408225600189, None, 83.7705689730213, 80.6185912659893, 82.9491596920263, None, 108.149921132035, None, 104.91071967401, 84.2449657770363, None, None, None, None, None, None, None, 96.7606327820407, None, 86.3170004950127, None, 88.1223438880204]"
C=C[C@H](CC)C(C)C,"[None, None, None, 88.8533918730295, None, 86.5196859020004, None, 109.290732494009, None, 104.745057298, None, 95.8727075469996, None, 99.8787250030156, None, None, 94.3208777900296, None, None, None, None, None, None]"
CC/C(C)=C/C(C)C,"[75.6192270629844, 95.4886720390062, 97.0775248270254, None, 96.6451711260112, 72.4082635100299, None, 99.6754120870296, None, None, None, None, 86.7066835840276, None, None, 106.367168063042, 83.585453818025, None, None, None, None, None, None]"
CC1(C)CC[C@H](C#N)N1O,"[83.1857305850354, None, None, None, None, None, None, None, 63.1562708139896, None, None, None, None, None, None, None, 97.1258430200104, None, 97.0907025160278, None, None, 70.6782211970104]"
C=CC(=O)CC/C=C/CC,"[None, 95.3575226580163, None, None, 68.8226770840225, 99.8454670259569, None, 99.5210448729913, 75.5502010730159, 108.468068195017, None, 105.568976615024, 89.4037172659955, None, 84.43510100402, None, 106.470707047995, 106.681550071997, 83.519565373013, None, 100.380732202997, None, None]"
CC1(C)COC(C=O)OC1,"[89.6151877989967, None, None, None, None, 75.9304715270189, None, None, None, None, 101.061579468025, None, None, None, None, None, None, None, 78.3030830560212, 86.7606493579984, None, None]"
C[C@@H]1CO[C@H](C=O)O1,"[None, None, None, None, None, None, None, None, 100.614793060012, None, None, None, 95.0073726360086, None, None, 86.156358191026]"
CC1(C)CC(=O)N(O)C1,"[86.4293246059788, None, None, None, None, None, 71.920061508014, None, None, None, None, None, None, None, None, None, None, 76.8667149550094, 91.9055956490281, None]"
C[C@@]1(C(=O)O)CCCN1O,"[None, None, None, 111.766255499036, None, None, None, None, 60.375778434947, None, 101.611904860992, None, None, None, 97.2852303060004, None, 95.9856591669998, None, 92.4992191630275, None, 67.0424340510228]"
CCC1=N[C@H](C)C(=O)N1C,"[80.8595547219873, 103.184442415016, None, None, None, None, None, None, 92.3065739000502, None, 99.5888158450342, None, None, 87.3103472420373, None, None, 101.415494544024, None, None, 92.8995699050155, None, None]"
CC(=O)C1=CC=C/C1=C\O,"[None, None, 105.125955261001, None, None, None, None, None, 117.439564368016, None, 95.2778290150034, None, None, 113.985754832033, 115.095190744014, 113.119792412008, None, 80.7911562410173]"
CCC1=NC(=O)[C@H](C)N1C,"[84.1602520619649, 103.517022184997, None, None, None, None, None, None, 86.3703387600208, None, 100.068860229999, None, None, 93.083430042015, None, None, 100.69009414, None, None, 90.2822298660247, None, None]"
COCC(C)(OC)OC,"[87.1471949020212, 85.8394661460413, 83.2597766470625, 87.6906176960047, 89.6660160280467, None, None, None, 95.5137723990855, None, None, 94.3290354070804, None, 101.923149325062, None, None, None, None, None, None, None, None]"
COC1=C(OC)CCCC1,"[49.4433166370118, 99.495944513019, None, None, None, None, None, None, None, None, 95.2552386910248, None, None, None, None, None, 84.6653968070449, None, 97.7113089169234, None, None, None, None, None]"
COC1=C(OC)CCC1,"[47.1999719620042, 103.176912307, None, None, None, None, None, None, None, 95.6329991090341, None, None, None, None, None, 84.9120078440287, None, 95.4892995480046, None, None, None]"
C=C(COC)OC,"[None, 97.455285244999, 74.7934252190005, 89.6384056319737, 101.912481671982, 64.827954789978, 118.090291201014, None, 84.9565609830232, None, None, None, None, 97.4716004790292, None, None]"
COC1=CCCC[C@@H]1OC,"[61.724295276038, 100.324883901995, None, None, None, None, None, None, 87.2839918639969, None, 96.483901313026, None, None, 108.033831967007, 82.4233071500342, None, 97.3046830850226, None, 99.5461452330349, None, None, 95.061338410015, None, None]"
CO/C=C(\C)OC,"[52.7653492829712, 101.25924480299, None, 103.476234099993, None, 52.7314637969854, None, None, None, 110.451624144003, 87.8010592800112, None, None, 97.8575185140179, None, None]"
COC1=CCC[C@@H]1OC,"[61.1814999910173, 104.785217874005, None, None, None, None, None, 88.1104212170148, None, 97.4559127540331, None, None, 112.912086933033, 85.2765905730356, None, 96.9877910400379, None, None, 94.9960774740371, None, None]"
CN1CC[C@H](O)[C@H](O)C1,"[83.9745093980058, None, None, None, None, None, None, None, None, 92.7251224030279, None, None, 91.9470112430306, None, 98.6168044040271, None, None, 108.493168555025, None, 103.763633222016, 91.747463381035, None]"
CN1CC[C@H](O)[C@](C)(O)C1,"[83.8188871660063, None, None, None, None, None, None, None, None, None, 92.8041885370423, None, None, 92.0361175210196, None, 98.4078439070196, None, None, 108.729739448034, 101.736151643035, None, None, 107.347337121029, 92.1892297170254, None]"
CN1CC[C@](C)(O)[C@H](O)C1,"[84.1790773319887, None, None, None, None, None, None, None, None, None, 92.6993945340215, None, None, 91.3646828910027, None, 98.4831449870078, None, 100.769160274015, None, None, 105.573996687011, None, 105.656827875016, 91.4067259940035, None]"
N[C@@H]1C=C[C@H](C(=O)O)C1,"[None, None, None, None, None, None, 112.708774016975, None, None, 101.173276069993, None, None, 113.008095810004, 116.394761883015, None, None, 98.9537767369967, None]"
CC1(C)CC=C[C@H](O)[C@@H]1O,"[86.1080399980409, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 83.4066137530128, None, 107.434560872022, 108.724719376011, None, 104.512251459017, None, 105.416491928017]"
O=C=NC[C@@H]1C=CCC1,"[None, None, 94.6936181360517, None, None, None, None, None, None, 91.8202544250296, None, None, 112.612765140039, 112.310305802018, 83.9487815290351, None, 95.6085262580246, None]"
CC(=C/C#N)/C=C/N(C)C,"[None, None, None, None, 118.882207559012, None, 100.796143160982, 70.2326898070295, None, 90.1761808450071, None, None, 107.860011974018, None, 105.131602842023, 89.2022868770047, None, None, None, None, None]"
CCC1=C(C)[C@H](O)CC1=O,"[77.9523055250151, 107.37055495397, None, 106.943221325014, None, None, None, None, None, None, 100.472976026013, None, None, 86.8547757080104, None, 86.6407951390156, None, None, None, 104.286348219016, 93.1204530729928, None]"
CC[C@H](C)NC#N,"[90.2445793259771, None, None, None, None, None, 99.7231027710162, None, None, None, None, None, 101.278697582012, None, None, 92.1553442310396]"
C1=CC2CC(C=C1)C2,"[None, None, None, None, None, None, None, None, None, 107.757100498028, 106.645154550018, 101.017653838029, None, None, None, None, None, None, None]"
O=C1CC2CC(C2)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 90.8187500610256, None, 99.2292531880146, None, None, 99.0177826550135, None, None, 96.9325702480347, None, None, 109.147032933015]"
C1=CCC2CC(C1)C2,"[None, None, None, None, None, None, None, None, None, 105.128465296959, None, 83.7912767700404, None, 99.3095743400258, None, None, None, None, None, None, None]"
C=C=C1CCC[C@@H]1C,"[None, None, None, None, None, None, None, None, 87.8506324910287, None, 85.322398730027, None, 96.4267979940275, None, 96.9978311840126, None, None, 100.681936523021, None, None]"
N[C@H](C(=O)O)[C@@H]1CCCO1,"[None, None, None, 112.120798083997, None, None, None, None, None, None, 99.8580172059966, None, None, None, None, 96.2818434150368, None, 96.6144231850532, None, 92.6033856570499, None]"
CC(=O)N(N=O)C(C)=O,"[None, None, 64.9710268419735, 38.5183849469862, None, None, None, None, 94.9860373299911, None, None, None, None, None]"
O=C=N[C@@H]1C=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 106.044000928038, 104.108135663038, 84.4953418680106, None, 96.648308671039, None, 96.4920589300411, None, 97.29778048604, None]"
CC1(C)C=C[C@H](N)CC1,"[71.6176021700286, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.070227489023, 108.373314336042, None, 100.174909251017, None, 97.2538548560439, None, 97.3931618540489, None]"
N[C@@H]1CCCC12CCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.263018145013, None, 95.6612370139985, None, 95.1529547239977, None, None, None, 98.4636922080213, None, None, None]"
C[C@@H]1CC=C[C@H](N)C1,"[None, None, None, None, None, None, None, None, 100.819988502993, None, None, None, 83.6701675329894, None, 107.666111693008, 108.306798381996, None, 99.8799800210125, None, 98.2904997239948, None]"
CC1=CC2=CCC[C@H]12,"[104.178416671004, None, None, None, None, None, None, None, None, 80.421553440023, None, None, None, 111.799513476024, 80.2307907040053, None, 98.3727034030013, None, None]"
C1CC[C@H](N2CC2)OC1,"[None, None, None, None, None, None, None, None, None, None, 98.0790291909937, None, 96.6087756039961, None, 99.3258895739846, None, None, 105.80052743601, None, None, None, 93.8935441610028, None]"
C=C(C)CC/C=C/CC,"[None, 98.301794886002, 96.5918328610032, 62.0436973570163, 99.1539521079907, None, 99.3214970109957, 75.4830576099714, 110.40644349601, None, 88.1254814330125, None, None, 86.1005098900243, None, 83.3451178710254, None, 106.586168704024, 106.51714271402, 83.507015193009, None, 100.370064550024, None, None]"
CC(=O)[C@@H]1NC[C@H](C)[C@@H]1C,"[85.6374082480164, None, None, None, None, None, None, None, None, None, 94.8178649180233, None, None, None, 92.7935208840335, 89.6942539330111, None, None, 99.6917273210241, None, None, None, 98.8307849730219, None, None]"
O=C1C=C(CO)C(=O)N1,"[None, None, None, 107.019777422999, 78.9814202850207, None, None, None, None, 117.893253375012, 74.0554746350088, None, 103.975731264016, 120.456627640032]"
CC1=C[C@H](CO)C(=O)O1,"[112.292108040993, None, None, None, 96.1011208229937, None, None, None, None, 88.2616508860254, None, None, 117.925256334003, None, 94.5273282510078, None, 102.893278239002]"
C[C@H](O)COC(=O)CO,"[None, None, None, None, 102.04237603501, None, 91.3628003640074, 91.8861428700059, 101.547271434012, None, None, None, 108.349468993995, 98.2133161170114, None, 82.0411541690003, None, 107.367417409013]"
CC(=O)[C@@H]1C=CC(=O)O1,"[88.3200092230207, None, None, None, None, None, None, None, None, 94.4790100580228, None, None, None, 116.055907023014, 117.95286673004]"
C[C@]1(O)COC[C@@H]1O,"[None, None, None, None, None, None, None, None, 102.177917979025, None, None, 104.32337125003, 91.6445519050095, None, 91.2034130780175, None, None, 103.879722387009]"
Cc1cncc(CCO)n1,"[102.725733335997, None, None, None, None, None, None, None, None, None, 90.7578816880366, None, None, None, 106.726730720026, 88.9180253000447, None, 92.8525067300273, None, None]"
CC[C@H](C)CC(N)=O,"[88.9550483310226, None, None, None, 87.0706388040005, 100.900309655005, None, 99.0309603440159, None, None, 97.0417568140087, None, None, 99.9176305610244, None, None, 92.3329292780193, None, 112.382469337014, None]"
C#C[C@@H]1[C@H](O)OC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 132.158415472023, None, None, 106.35775542803, None, 104.480876009025, None, None]"
CC(=O)C1=C(C)COC1=O,"[None, None, 104.562452178997, None, 112.150918515957, None, None, None, None, None, 93.8872690710186, None, None, 87.082561475006, None, None, 77.8669643010165, None]"
OCC1=CC[C@H](O)CO1,"[83.6256143939949, 100.100863189026, None, None, None, None, None, None, None, 104.68042387102, 81.0264721160296, None, 111.449363454016, 84.2775962450253, None, None, 105.508735751033, 95.4648266970307, None]"
O=C1O[C@H](CCO)C[C@@H]1O,"[None, None, None, None, 88.1637594819872, 95.6286065459739, None, None, None, None, None, 99.9019428360284, None, 93.2999206470034, None, 102.590818901017, 99.4011906540085, None, None, 108.122310736034]"
C=C1C=C(C)C(=O)O1,"[None, None, None, 113.31055514799, None, None, None, None, 113.802522203996, None, None, 85.9536727840026, None, None]"
N#CCCC(N)=O,"[None, None, None, 88.6896120240507, 102.984267044022, None, 93.0244441960212, None, None, None, None, None]"
O=C1C[C@H](O)CCO1,"[None, None, None, None, None, None, None, None, 93.9393523179941, None, None, 105.30228529002, 98.7385411500407, None, 95.1341294540096, None]"
C[C@@H]1CC[C@H](CO)N1,"[None, None, None, None, None, 99.0842986089882, None, None, 100.543257034014, None, None, None, 96.7135696070169, None, 96.4826462950292, None, None, 93.2898805030288, None, 105.753464261022, 93.8125955000288]"
O=C1CC=CCN1,"[None, None, None, None, None, None, None, 81.6364108640234, None, 108.504463717032, 110.742788320017, 76.3992207500126, None, 108.759859880029]"
C/C=C1\CC(=O)N(C)C1=O,"[104.47271839201, None, None, None, None, None, None, None, None, None, None, None, None, 106.776303931008, 84.9126353530271, None, 94.2669120160232, None, None]"
CC(C)(C#N)CC(N)=O,"[80.0375179320295, None, None, None, None, 88.8552744000248, 103.300531580008, None, None, None, None, None, None, None, 95.8915328170235, None, None, None]"
O=C1OC[C@H](O)[C@@H]1CO,"[None, None, None, None, None, None, None, 96.7800855609916, None, 96.7738104710075, None, None, 107.526177186005, None, 94.179060756031, None, 105.98438757301]"
CC1=C[C@H](C(C)C)CC1=O,"[109.107499865972, None, None, None, 87.6931277319626, None, None, None, None, None, 89.3422213840081, None, None, 110.159204950028, None, 94.9552893889974, None, None, None, None, None, None, 90.8281626960018, None]"
CC(=O)CN1CCCC1=O,"[86.3715937779819, None, 76.4889545369644, 90.7202311479176, None, None, None, None, None, None, 95.0713785539896, None, None, 79.9967298469898, None, 91.7763287949978, None, 96.8265212270171, None, 93.9832779479903, None]"
CC(=O)C[C@H](O)C(C)=O,"[85.9172772619519, None, 83.923053659993, None, None, None, 88.321891750016, None, 94.9803897490053, None, None, 90.1454329040134, None, None, 104.905072092988, 92.7207298400033, None, None]"
CC(=O)CC1=CCCC1=O,"[85.5219465920226, None, 72.1710651079867, 102.302792269959, None, None, None, None, None, None, 94.3880212530028, None, None, 81.8139959110031, None, 111.457521070996, 81.9175348959914, None, 91.4337088810068, None]"
C[C@@H]1CC(=O)O[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.707664391992, None, None, None, 94.9214039030116, None, None, 105.563956543001]"
CCC(=O)[C@@H]1CCC(=O)O1,"[83.9362313490311, 87.4684795099948, None, None, None, None, None, None, None, None, 100.41399018002, None, None, 88.1028911090339, None, None, 96.7054119900375, None, 93.4888008560259, None]"
Cc1coc(=O)cc1O,"[109.788347130965, None, None, None, None, None, None, 116.086654963972, None, 90.1040173100109, None, None, 110.642386879985, 115.888362120009, 89.8134806429954]"
CCc1cccc(=O)[nH]1,"[76.6332816069923, 103.606128462915, None, None, None, None, None, None, None, 99.9885390780237, None, None, 85.5181815380321, None, 115.043735006001, 109.396154006028, 114.565573148031, 96.7104320620248]"
O=C1CCN2CCC(=O)N12,"[None, None, None, None, None, None, None, None, None, None, None, 94.5706263720055, None, 92.4540385149989, None, None, None, None, None]"
C[C@@H]1C=NC(=O)N1,"[None, None, None, None, None, None, None, 100.895289583017, None, None, None, 106.626956788992, 107.892642442007]"
CCCc1ccncc1O,"[89.0278393750171, 79.1935183269846, 103.285471364011, None, None, None, None, None, 113.388366264007, None, 100.240797695993, None, None, 96.3841273819926, None, 89.108160527064, None, 111.869166975026, 107.067468107022, 104.99982595207, 87.1214670330148]"
Cc1cc2[nH]cnc2o1,"[112.74516953899, None, None, None, None, None, None, None, None, None, 84.0291026810106, None, None, 118.372670251015, 86.658365391007, 116.013863920013]"
CC[C@H](C)c1ncc[nH]1,"[89.7664174680429, None, None, None, None, None, None, None, None, 99.62270133102, None, None, 97.0988601330072, None, None, 100.211304773032, None, None, 115.435300622011, 119.062302642021, 94.0127708710228]"
CC(C)N1CC(=O)NC1=O,"[None, None, 93.651953196042, None, None, None, None, None, None, None, None, None, None, 93.116688019038, None, None, None, None, None, 119.872416761045]"
CCc1cc(C)c(O)cn1,"[79.3999687879984, 98.3513680969838, None, None, 104.741292244009, None, 113.687688057001, None, None, None, 100.188714449018, None, None, 86.7945348440199, None, 111.508976808973, 91.8472373120328, None, None, 85.3362039279921, 104.726232028012]"
CCc1ncccc1O,"[79.5863389609916, 96.6483086710033, None, None, None, None, None, 112.576369618024, None, 98.3344253540623, None, None, 86.8836411220446, None, 106.894275623031, 112.174136349041, 111.070975527044, 86.4839178890194]"
Cc1cc(O)cnc1C,"[None, None, None, 112.37368421093, None, None, None, 100.243307732023, None, 89.8718389799907, None, None, 111.130588882001, 86.3377082919961, 104.590062574999, 90.1667682099952, None, None]"
CC(C)Cc1cnc[nH]1,"[87.5946088189974, None, 74.3698566439998, 110.880212790991, None, None, None, None, None, None, None, None, 94.6158070199984, None, None, None, None, None, 115.835023855001, 114.986004178004, 93.5214313240149]"
CCN1CC(=O)NC1=O,"[None, 94.1690206120207, None, None, None, None, None, None, None, 100.594712771991, None, None, None, None, 81.9074947520167, None, 119.960895529928]"
CC[C@H](C)c1ncc(C)[nH]1,"[89.6635059920174, None, None, None, None, None, None, 111.597455577999, None, None, 99.5317125260357, None, None, 97.0266965980467, None, None, 100.129101094026, None, None, 115.449733329046, 87.5011099780194, None, None, None]"
CC(C)C(CCO)CCO,"[86.0553292420313, None, 79.7061931800456, 85.6625086080244, None, None, None, None, None, None, None, None, 95.7792087060217, None, None, None, 91.6238441080261, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CCO[C@H](O)C1,"[86.8773660320247, None, None, None, None, None, None, None, None, None, None, None, None, 94.9967049829998, None, None, None, None, 99.008997529, None, 94.6509475240167, None, None, 103.692724705017, 99.5191623460317, None]"
C=CC(C)(C)C/C=N/O,"[None, 96.5121392180261, 73.3564296089902, None, 58.05587766199, 100.830656155966, None, 62.5212317059877, 108.95125012501, None, 105.777309602997, None, None, None, None, None, None, 85.284748190015, None, 104.296388363027, 82.1835987119973]"
C1=CC1(C1CC1)C1CC1,"[None, None, 98.0940894069914, None, None, None, None, None, None, None, None, 105.658082893013, None, 103.088433538009, None, None, None, None, None, None, None, None, None]"
Cc1cc2ncccn2c1,"[108.91108954904, None, None, None, None, None, None, None, None, None, None, 90.3192528970382, None, None, None, 105.500578134018, 114.84857970703, 112.177273894033, 118.649401720029]"
CC(=O)N1CCCNCC1,"[85.9561828199963, None, 94.2148287689764, None, None, None, None, None, None, None, 97.8104553390297, None, None, 89.1069055090315, None, 95.6831998290144, None, 89.3635566900256, None, 93.4448752260298, 88.134266559026, None, 90.2376767270302, None]"
Cc1coc(=O)cc1C,"[107.122688899025, None, None, None, None, None, None, 103.650681602016, None, 89.462703112025, None, None, 110.315454691025, 114.480859433031, 89.2324073090357, None, None]"
NN[C@@H]1CCCC/C1=N\O,"[66.9734080610187, None, None, None, None, None, None, None, 62.3411366230144, None, 79.6967805450337, None, 78.2660600250076, None, 98.923028796003, None, 97.8870114370148, None, 97.3322934810242, None, 85.5464194430321, None, 81.7901505690276]"
CC(C)(/C=N/O)NN,"[64.0943967690109, None, 90.8350652949844, None, 62.1215084729982, 50.1423616629947, 67.477297787995, None, None, None, None, None, None, 104.827260977006, 81.7010442910029, 79.693643000006, 79.0868417970042, None]"
C/C(=N\O)C(C)(C)NN,"[None, None, 62.7684702520056, 87.6008839090172, 67.7734820360319, None, 53.7837963900394, 67.2670822730263, 89.6415431770371, None, None, 81.8008182220364, None, None, None, None, None, None, 79.4244416390436, 79.6497173700456, None]"
CON(C)c1ccccc1,"[49.174115275978, 45.3406627950258, 60.5527359729996, 80.0532056569899, None, None, None, None, None, None, 96.0113870360419, None, None, 91.8830053250138, None, None, 109.954009507011, 110.711412870024, 112.048634549037, None, None]"
C#Cc1cccc(N)c1N,"[None, 141.313771782022, None, None, None, None, 106.824622124028, None, 110.348712668048, None, 122.595805821017, 112.807292930048, 111.887992245014, 111.535959696047, 90.7679218320469, None, 85.1215958500346, None]"
Cc1o[nH]c(=O)c1CN,"[112.445847746033, None, None, None, None, None, None, None, None, 90.6888556980325, None, None, 88.5233221390425, 80.9229331310413, None, 98.7579939290273, None]"
C=C(O)CC,"[None, 110.974966650001, None, 79.3052149290058, 111.968940906006, None, None, 87.0762863850041, None, 101.216574191009, None, None]"
O[C@@H]1CCc2nccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 106.143147350001, None, 97.5632167930119, None, 87.6579872280157, None, 107.445856034029, 108.002456517015]"
CC1Cc2nccnc2C1,"[86.2598971759786, None, None, None, None, None, None, None, None, None, None, 100.53321689004, None, None, 93.1888515540342, None, None, None, None, None, None]"
CC1=Cc2nccnc2C1,"[107.56445523498, None, None, None, None, None, None, None, None, None, None, 84.1822148770164, None, None, 115.52691693603, 107.235640519025, 107.901427568021, 83.981411997024, None]"
COC/C(C)=C/C(=O)O,"[92.7175922950112, 70.9574627020188, None, 101.603119735049, None, 108.190709216968, None, 110.581518506996, 97.2883678510281, None, None, 77.4910864100024, None, 87.8368272930279, None, None, None, 113.641252391011]"
CC[C@@H]1OCCC(C)(C)O1,"[92.1666393930111, None, None, None, None, None, 84.409373134978, None, None, None, 100.20189213802, None, None, 99.4557839370134, None, None, 93.9795128939998, None, 99.5411251610119, None, None, None, None, None, None, None]"
CC(C)COC[C@H](O)CO,"[89.0623523700013, None, 84.9490308750066, 87.3781182140446, 88.1631319730244, None, None, None, 98.7241084430058, None, None, None, 96.0898256610222, None, None, None, 94.6697727940405, None, 95.6907299370311, None, None, 105.799272418049, 94.2625194530343, None, 107.284586221044]"
CC[C@H](CO)N(CC)CC,"[90.414006756013, None, None, 98.0533013219873, None, 76.1431970779812, 80.6662819500115, None, None, 99.1708948510193, None, None, 98.1210722939946, None, None, 91.3471126390114, None, 103.754848096003, 90.0230686490013, None, 99.4482538289967, None, None, None, None, None, None, None]"
CC[C@@H]1CN(C)CCO1,"[90.6355174329888, None, None, None, 81.3182638009706, None, None, None, None, 100.274683182015, None, None, 98.3256402280131, None, None, 91.7543659800176, None, 92.090083295026, None, None, 91.8516298750217, None, 95.7377931120192, None]"
COc1ccc(=O)[nH]c1,"[58.473798656005, 101.781332290992, None, None, None, None, None, None, None, 96.6501911980342, None, None, 111.264875807911, 114.376692939045, 89.2694303400136, 112.165351223028]"
CC[C@H](C)OC[C@@H]1CO1,"[89.4928235439846, None, None, None, 82.45719263602, None, None, None, None, 100.156083981029, None, None, 98.3061874490266, None, None, 100.188714449018, None, None, 92.5167894150188, None, None, 103.539612509011, None]"
CC(C)N=C1CCCC1,"[74.6120751180303, None, 73.6676740729891, None, None, None, None, None, None, None, None, None, 84.8944375920017, None, None, None, 87.4521642760003, None, 96.8735844020052, None, None, None, None, None]"
CO[C@H](O)C(=O)N(C)C,"[84.8624346329755, None, None, None, None, None, 96.4901764030102, None, 96.1651267410104, None, None, None, 107.450248597018, 92.7138272410207, None, None, None, None, None]"
c1cc2ccc2c2ccc12,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.998184483014, None, 113.048883895008, 113.137990172997, None, None]"
O=CC1OCCCO1,"[None, None, None, None, None, None, None, None, None, 78.4216822570071, None, None, 100.06446766701, None, None, None]"
CCCO[C@H](C)CC,"[90.145432904049, 84.6390414290045, 85.6625086080244, None, None, None, 89.5712621690006, 99.7023949740328, None, None, 97.7608821279409, None, 92.8317989330439, None, None, 100.223227444038, None, None, 98.3494855700243, None, 100.134748675047, None, None]"
NC(=O)[C@@H]1CCOC1,"[101.65332045503, None, None, None, None, None, None, None, None, None, None, 95.1849576830239, None, 91.5272077220204, None, 92.4402333169981, None]"
C#C/C1=C/CCCCCC1,"[None, 135.678740961981, None, None, None, None, None, None, None, None, 125.893993125001, 108.70463908799, 83.5434107149884, None, 96.4619384980101, None, 98.5778988460183, None, 100.800535724007, None, 95.9894242209903, None, 90.4660900029885, None]"
O=C(O)CC(=O)OC(=O)O,"[None, 113.21391876202, None, 83.8822655750247, None, None, 99.4764917340324, None, 113.537085896989, 113.279179697998, 95.081418698, None, 117.35171310806]"
CC1(C2CC2)CC1,"[None, 103.430425943002, None, None, None, None, None, None, 98.3425829710417, None, None, 102.85813773502, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@@H]1C1CC1,"[None, None, None, None, None, None, None, None, 97.1158028760001, None, None, None, 107.427658273004, None, None, 103.055175560986, None, None, None, None]"
CCC[C@H](O)C=C(C)C,"[89.5386317009759, 89.3729693250018, None, None, None, None, 97.5324688519825, None, 100.164869107007, None, None, 97.4785030780118, None, 98.4649472260181, None, None, 104.227989882021, 107.669876746999, 87.5889612380116, None, None, None, None, None]"
N#C/C=C/C=C/N=C=O,"[None, None, None, 122.48348170998, None, 108.530191586038, None, None, 106.497689934998, 109.363523538003, 111.901169934017, 105.366918716999]"
COC(=N)N1CCCCC1,"[67.1647983059635, 96.9482579729951, None, None, None, None, None, None, None, None, 93.9161344850171, None, None, 94.7852344499987, 87.1409198120371, None, 94.8523779130075, None, 93.4078521950163, None, None, None, None, None]"
CNC(=O)N1OCCC1=O,"[95.6468043069993, 97.2808377430114, None, 72.7590410410003, None, None, None, None, None, None, 88.5189295760179, None, None, 107.956648360024, None, None, 89.6748011540245, None]"
CN1OCCC[C@]1(C)C#N,"[79.4275791840357, None, None, None, None, None, None, None, None, None, 96.2410553300328, None, None, 97.1183129120294, None, 100.792378107027, None, 99.6051310790287, None, 101.269284947036, None, None]"
C=C/C(C)=N/C,"[None, 98.6713976869963, 87.8901655580002, None, 74.1232456069982, None, None, None, 92.2557456710001, None, None, 80.6236113379944, None, None]"
O=C1CC=C([C@H](O)CO)O1,"[None, None, None, None, None, None, None, 98.3049324309941, None, None, 75.9875748460531, None, 119.402412520019, None, 106.44435166999, 94.0177909430458, None, 103.757985640995]"
CCCC(=O)[C@@H]1CO1,"[89.1018854370442, 81.7725803170006, 85.8344460740183, None, None, None, None, None, 99.9502610290134, None, None, 97.3937893630116, None, 88.9851687630179, None, None, 103.33441706603, None]"
CO[C@](C)(O)C(C)=O,"[None, None, None, None, None, 88.9782661639996, None, 96.1513215430096, None, None, 101.923776834024, None, None, None, 94.2851097770129, None, None]"
CC(=O)C(C)(O)O,"[None, None, 81.1231085019996, None, None, None, 94.4877951840006, None, None, 102.076261520996, None, None, None, None]"
N[C@H](C(=O)O)C1=CCCC1,"[None, None, None, 109.961539614992, None, None, None, None, None, None, 99.9672037720419, None, None, None, 111.053405275017, 82.7238839610244, None, 95.5068698000316, None, 85.1768166420378, None]"
C#C[C@H](O)CC(C)C,"[None, None, None, None, 87.9303261340058, 86.8378329649819, None, 131.431760050002, None, 104.581277449021, 98.7517188390075, None, 94.3635484019933, None, None, None, None, None, None]"
COC[C@@H]1COC(C)=N1,"[84.6911246760157, 87.3806282499312, None, None, None, None, 108.890381751985, None, None, 95.5545604840182, None, None, 94.934581592014, None, None, 94.9860373299911, None, 94.5197981430268, None, None]"
CC1=N[C@H](CO)CO1,"[108.848338648984, None, None, None, 99.1602271979392, None, None, None, 94.6835779920057, None, None, None, 94.2574993810113, None, 105.045006600027, None, None]"
CC(C)(N)[C@H](O)C(=O)O,"[85.3073385140293, None, 90.337450658028, None, None, None, None, 113.331262945009, None, None, None, None, None, None, 104.72685953701, None, None, None, None]"
CCc1cncc(O)c1,"[78.8101103279895, 102.021668237991, None, None, None, None, 112.645395607993, None, None, 100.070115248032, None, None, 87.1886104960237, None, 106.680295054036, 104.687953979037, 88.2867512460334, 111.062817910029]"
CCOC(=O)/C(=C\O)OC,"[None, None, 102.373073277996, None, 108.041362074953, None, 118.149277046972, 102.674277597949, 55.8326132750031, 101.580529410999, None, None, 96.0289572879619, None, 113.771146753968, 86.5215684289956, 95.8620398940266, None, None]"
O=C(CO)[C@@H]1COCCO1,"[None, None, 90.3286655319431, None, None, None, None, None, None, None, 77.363702083003, None, 109.281319858961, None, 95.609153767023, None, 95.9749915139554, None, 96.3376917159671, None]"
COC(CNC(C)=O)OC,"[None, 89.1677738820919, 81.8265460911497, 98.3099525030527, 99.2148204811224, 89.1753039901442, None, None, None, None, None, None, 94.564351282164, 90.6668928831593, None, 112.191079092105, 97.3454711701336, None, None, None, None, None]"
NC[C@@H]1CCCN1CCO,"[86.0477991340147, None, None, None, None, None, 79.4181665489881, 79.8831507179912, 97.4609328259848, None, 97.5807870450032, None, 88.0978710370109, None, None, 95.6474318159977, None, 95.8199967910257, None, 89.6867238250301, None, 90.4648349850274, None, 92.2174676220255, None, 105.676280654003]"
CO[C@H](C)C(C)C,"[84.1884899670362, None, None, None, 88.1430516850395, None, 94.5348583590601, None, None, None, 99.6697645060795, None, None, 93.4498952980885, None, None, None, None, None, None]"
CC[C@@H]1CCC(C)(C)C1,"[89.4809008730147, None, None, None, None, 83.7787265900007, None, None, None, 99.7921287610203, None, None, 97.1490608529874, None, None, 94.6245921460119, None, 95.0381205770023, None, None, None, None, None, None, None, 95.4196460490021, None]"
CCCC(C(C)C)C(C)C,"[87.0976216910037, 82.9246868409811, 81.4067425699969, 79.0184433159986, None, None, None, None, None, None, None, None, 95.1322469270143, None, 92.5299671040212, None, 91.4381014439956, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)COC,"[89.1884816790039, None, None, None, 85.8225234029771, 85.7528699039746, 99.4557839370134, None, None, 97.4515201910086, None, None, 100.525686782023, None, None, 94.1420377250175, None, 95.2125680789542, None, None]"
CC(C)(/C=N/O)N=O,"[None, None, 64.0159581439592, None, 62.3875722890042, 21.6107824509771, None, None, None, None, None, None, None, 105.781702166022, 81.9338501300215]"
N=CC1CCC1,"[None, 93.7046639519981, None, None, None, None, 88.8948074669963, 94.8429652779778, None, None, None, 99.6371340380014, None, None, None]"
C[C@H](O)c1ccccc1O,"[None, None, None, None, None, None, None, None, 114.986004178004, None, 100.821243521026, None, None, None, 104.216067211016, 110.560810710012, 112.060557220007, 110.937943619023, 113.153050389031, 88.8195063870081]"
C=CCC/C=C/CO,"[None, 99.6496842180232, 61.0233677229528, 100.287233361983, None, 97.5870621349874, 81.3013210579777, 109.741911465011, None, 105.870180935013, 84.3648199960191, None, 84.1985301110109, None, 106.492042354012, 107.91586027502, 80.8545346499999, None, 103.515139658002]"
C=C1CC(C)(C=O)C1,"[None, None, None, 80.748485629018, 83.6513422630013, None, None, None, 109.646530097109, None, None, None, 100.981885825013, None, None, 88.2246278550119, None, None]"
CC1=C[C@](C)(C#N)C1,"[106.670254909954, None, None, None, None, None, None, None, 88.0012346510052, None, None, 111.965803360996, 100.900309655005, None, None, 92.183582136004, None]"
CC1=C[C@](C)(C(=O)O)C1,"[105.595959502027, None, None, None, None, None, 109.623939772988, None, None, 87.4120037000304, None, None, 110.362517866014, 100.189341958016, None, None, 110.243918665028, 91.288754302016, None]"
CCOC(=O)CCC1CC1,"[90.0807994770339, None, 101.325133247966, None, 93.5132737069998, None, 97.0436393410039, None, None, None, 101.438712377001, None, None, 96.0678628460063, None, 92.2726884140287, None, 96.5692425370246, None, 104.477110955034, None, None, None, None]"
C=C1CC(C)(CN)C1,"[None, None, None, 90.0149110319149, 81.3941923899929, None, None, None, 109.285084913023, None, None, None, 99.0290778170206, None, None, 90.6537151940142, None, 98.1970008830169, None, None, None]"
CC1=C[C@](C)(C=O)C1,"[105.184941107031, None, None, None, None, None, None, None, 87.6171991430117, None, None, 110.786086441014, 100.041877343032, None, None, 89.3384563300176, 90.8909135960217, None]"
COC(=O)CCC1CC1,"[None, 101.429299741989, None, 94.1351351260349, None, 97.107645258985, None, None, None, 98.2057860090304, None, None, 92.3235166430074, None, 96.6050105500056, None, 104.53546929203, None, None, None, None]"
C[C@]1(C=O)CCN=N1,"[None, None, None, None, None, None, None, None, 100.541374507019, None, None, 89.1489486120324, 98.2296313510415, None, 84.3629374690238, None]"
CC(=O)C(N=O)C(C)=O,"[None, None, 43.9325325989783, 25.6174274159915, None, None, None, None, None, None, None, 63.5246185970227, None, None, None]"
O=C[C@@H]1CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6027498600191, None, 101.195238885009, None, None, None, None, 100.764140202027, None, None, None, None]"
CCCNC(=O)CN,"[90.4096141930241, 81.5629923109234, 100.477996098001, None, None, 83.2478539760212, 86.1482005740109, 99.9289257230316, None, None, 97.5732569370222, None, 91.5466605010069, None, 108.384609498014, 85.9693605090344, None, 98.5653486660143, None]"
C/C=C/CC(=O)OC(C)C,"[101.662733090042, None, 96.1481839980532, 78.2328020480559, None, 101.987155243007, None, 88.8559019090589, None, 86.9068589550573, None, None, 106.408583657044, 108.921757202048, 79.5373932590438, None, 97.1032526960674, None, None, None, None, None, None]"
C/C=C/CC(=O)OCCC,"[101.704776193007, None, 96.1048858770199, 78.7624196440029, None, 101.721091427001, None, 88.2352955080206, 90.4077316659932, 86.9457645130304, None, None, 106.431173981023, 108.961917778018, 79.5154304440279, None, 96.3502418960424, None, 98.0219258720309, None, 100.220717408044, None, None]"
C=CCCC(=O)OCCC,"[None, 99.3309096460076, 71.577441594023, 93.5942223680451, None, 102.376210823024, 94.2913848670328, 88.2271378910412, 90.3939264680281, 109.709280997058, None, 105.902183894039, 84.4915768140558, None, 92.6391536700666, None, 96.3471043510504, None, 97.9899229130403, None, 100.18620441306, None, None]"
CC/C=C/C(=O)OCCC,"[73.9808010639833, 101.923776833989, None, 105.998820280045, None, 100.857011534007, 95.350620058998, 87.6749299710086, 90.3863963600114, 100.738412333021, None, None, 80.7685659170386, None, 108.217064595044, 111.767510517033, 95.8036815570313, None, 98.0313385070428, None, 100.242680223024, None, None]"
C=CCCC(=O)OC(C)C,"[None, 99.3378122449902, 71.6188571879898, 93.0627222449959, None, 102.640392111999, 94.7984121390011, 88.8985725210225, None, 109.704888433997, None, 105.906576456992, 84.4614563820248, None, 92.670529120023, None, 97.0881924799985, None, None, None, None, None, None]"
C=CC[C@H](O)/C(C)=C/C,"[None, 100.184321886029, None, None, None, 98.1392700549843, None, 101.034596581022, 109.388623898047, None, 105.721461302031, 85.4905711420304, None, None, 104.037227146039, None, None, None, 106.151304967016, 85.4184076070343, None, None]"
CC[C@@H]1C[C@H](C)O[C@@H]1O,"[89.5430242640005, None, None, None, None, None, None, None, None, 100.084547954995, None, None, 97.5525491400032, None, None, 97.954782409022, None, None, 101.75999698501, None, None, None, 104.678541343989]"
COC(C)(OC)C(C)(C)C,"[None, 85.7007866569991, 84.906360263043, None, None, 77.9466579439937, 81.425567839985, None, None, None, None, None, 100.429677905016, None, None, None, None, None, 97.9704701340181, None, None, None, None, None, None, None, None]"
CC(C)/N=C1\CCCC1=O,"[68.2045807190492, None, 73.5653901060333, None, None, None, None, None, None, None, None, None, None, 70.7861527450233, None, None, None, 84.8241565840365, None, 96.2040322990192, None, 88.5860730390267, None]"
CCOC(=O)/C=C(/C)C=O,"[None, 95.0180402889816, None, None, 101.911854162983, None, 99.5806582280191, None, None, 101.593079591003, None, None, 95.457296589014, None, 108.680166237016, 87.0273406830028, None, None, None]"
C=C(C)C(=O)CCCCC,"[None, None, 92.9560457149799, None, 83.5151728099884, 83.1738079139585, None, None, None, 108.769900024004, None, 89.3635566899899, None, None, 90.127235142988, None, 97.7972776499917, None, 97.2557373830035, None, 96.6966268639883, None, 100.113413368994, None, None]"
C#C/C=C/n1cccc1,"[None, 139.074192161005, None, 98.636884692012, None, None, None, None, None, 123.314303626023, 101.281207618006, None, 118.486249380013, 117.578871366021, None, None]"
O=C1C=C2CC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 112.01914162604, 87.5820586390291, None, 100.948627848025, None, None, 97.8562634960211, None, 91.6200790540356, None]"
CCO[C@@H]1CCC(C)=N1,"[87.7019128579761, 86.3264131299533, None, None, None, None, 100.127846075993, None, None, 101.20276899299, None, None, 93.9073493590036, None, None, 97.6153000399874, None, 88.6387837950006, None, 92.224370221008, None, None]"
O=C1CCCON1,"[None, None, None, None, None, None, None, 91.3157371890192, None, 96.1186910750207, None, 94.9985875099951, None, 90.3387056760248]"
CCC/C=N/N(C)C=O,"[89.8040680080192, 73.6921469239987, 94.1997685530144, None, 74.6823561260312, 86.5792992570282, None, None, 99.9948141680436, None, None, None, None, 83.3576680510294, None, 99.7996588690369, 94.9295615200267, None, None, None]"
CC/C=C(\CC)C(C)(C)C,"[73.9450330510022, 97.8016702129806, None, 92.8813721439901, 75.867720626999, 89.8191282240168, 73.4317306890141, None, None, 100.363789460004, None, None, 82.2601548100181, None, 104.600730228007, 89.0203092670005, None, 99.3095743399901, None, None, 99.8774699850188, None, None, None, None, None, None, None, None]"
CN1CC=CNCC1,"[81.4575707989756, None, None, None, None, None, None, None, 91.3182472250129, None, None, 73.6406911860216, None, 108.412847403014, 103.421013308025, 88.1769371709183, 87.0461659529196, None, 90.3663160720264, None]"
C=C[C@H](O)[C@H](C)O,"[None, None, None, None, None, None, 109.320225417006, None, 106.945731361008, None, 105.39076405901, None, 101.393531729008, None, None, 104.069857614028]"
C=C=C1CC[C@@H](C)C1,"[None, None, None, None, None, None, None, None, 87.6416719940212, None, 85.5545770600472, None, 96.9413553740481, None, None, None, None, None, 85.695139076049, None]"
C=C1CCCC(=C)C1=O,"[None, None, None, None, None, None, None, None, None, 110.506217427043, None, 82.7370616500268, None, 98.2961473050163, None, None, None, None, None]"
CCC1=CC=C(C)CC1,"[69.1439616920317, None, None, None, None, 102.594583955043, None, None, None, 99.9320632680237, None, None, 78.5980122860256, None, 110.014877880035, 109.786464604006, 80.5332500420264, None, None, 76.2699538960179, None, 75.7083333410091, None]"
CCC1=CC[C@H](C)CC1,"[76.5410377839755, 98.4699672979698, None, None, None, None, None, None, None, 99.797776342006, None, None, 85.4184076069986, None, 107.988651319014, 83.3708457399961, None, None, 100.387634802015, None, None, 97.7514694930003, None, 84.5154221559956, None]"
CC[C@@H]1C=C[C@H](C)CC1,"[88.7912684819724, None, None, None, None, None, None, None, None, 99.3265170830187, None, None, 97.0411293050103, None, None, 106.820857070002, 107.603988302023, None, None, None, None, 96.6621138690041, None, 95.9241632849054, None]"
C[C@H](CC#N)n1ccnc1,"[None, None, None, None, None, None, None, None, None, None, 101.05593188704, None, None, None, 92.9378479540258, None, 118.154924628029, 115.561429931014, 114.667857115023]"
C1=CC2=CCC=C2CC1,"[None, None, None, None, None, None, None, None, None, None, 108.568469635013, 109.805289873994, 114.685427367014, 76.1852401810178, None, 114.570593220019, 82.3605562500143, None, 78.7592820990108, None]"
O=C1CCCOO1,"[None, None, None, None, None, None, None, 91.9219108830226, None, 96.7349049130343, None, None, None]"
O=C1CCOO1,"[None, None, None, None, None, None, 95.8338019890265, None, None, None]"
O=C1C=COC1=O,"[None, None, None, None, None, None, None, 118.983864017005, 112.205511798998]"
O=c1cnc2nccn2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 107.51801956899, 115.444713256988, 119.888104486005, 85.390797210997]"
C=C[C@H](COC)OC,"[None, None, None, 85.7214944540181, 83.8678328680254, None, 84.4338459860232, 109.842312905043, None, 107.871934645024, None, 93.4775056940188, None, 95.5633456100317, None, None, 94.9860373300268, None, None]"
NC1(C(=O)NO)CCCC1,"[79.7080757070052, 83.0621113119908, None, 81.2950459679935, 75.0908644849985, None, None, None, None, None, 98.2553592200122, None, 86.7292739080063, 80.180589984025, None, None, None, None, None, None, None, None]"
CC(C)C(=NN)C(C)C,"[71.6941582680137, None, 86.2134615099888, None, 61.3515549299446, None, None, None, None, None, None, 84.1627620979942, None, None, None, 86.4826628709869, None, None, None, None, None, None, None, None]"
C/C(C=O)=C\CCC(C)C,"[None, 96.3910299810108, None, None, 101.296267834004, None, 87.2312811079873, 88.1047736359578, None, 89.3585366180026, None, None, 89.9716129110242, None, None, None, 98.3720758940029, None, 94.4953252920172, None, None, None, None, None, None]"
CC(=O)N1CCC[C@@H]1CN,"[86.7945348440199, None, 92.7383000919946, None, None, None, None, None, 88.3062040250199, None, 97.592082207046, None, None, 89.8843891600304, None, 97.0574445390404, None, 97.2588749280312, None, None, 92.229390293031, None, 99.8448395170299, None]"
c1ccc2c(c#1)CC2,"[None, None, None, None, None, None, None, None, None, 106.397916004036, 111.137491481019, 92.3021813370256, None, 94.1765507200373, None]"
CCC#CC[C@H](C)CC,"[78.7021787799766, 123.478710983964, None, 124.596932021995, None, None, None, 89.653465848007, 101.121192823018, None, None, None, None, 88.1173238160331, None, None, 100.618558114003, None, None, 97.5531766490373, None, 99.8755874580236, None, None]"
CCC#C[C@H](C)CCC,"[78.7492419550362, 123.375171999012, None, None, None, None, 89.5122763230068, 89.2085619670246, 101.146293183026, None, None, None, None, None, 101.672145725018, None, None, 98.5923315530175, None, 97.2362846040169, None, 100.021169546048, None, None]"
C1CCN2C[C@@H]3CN3[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 89.9101170290368, None, 91.0484183550164, None, 87.3097197330389, None, 87.6956377680277, None, None, 97.7884925240495, None, None, 95.1190692380476, None]"
O=C(O)[C@@H]1C=CCCC1,"[None, 108.96317279598, None, None, None, None, None, None, None, 111.18329963801, None, 108.783077713006, 107.326001815011, 82.6090498139933, None, 96.4242879579982, None, 97.166003596016, None]"
CCOCOCCCO,"[87.7546236139857, 85.2734530279722, 91.3100896079978, 89.8505036740089, 86.6150672700093, 88.7529904329976, 88.8458617650129, 97.0831724080111, 101.298777869997, None, None, 94.4093565590203, None, 97.9158768509776, None, 94.6471824699905, None, 99.0466480690119, None, 91.4086085210345, None, 104.17590663501]"
CCOCOCCCCO,"[87.3906683941199, 84.8843974480984, 89.0962378560228, 87.6190816701139, 86.8384604740873, 86.2040488751196, 90.0042433791202, 86.638285103129, 96.3000411760978, 100.508116530103, None, None, 93.4291875011408, None, 95.8149767191097, None, 92.7979134471294, None, 95.8099566471224, None, 95.9316933931361, None, 91.5679958071314, None, 102.254474077117]"
C#C/C=C/[C@H](C)CCO,"[None, 137.738225499989, None, None, None, None, 86.2216191270039, 94.602629330996, 127.576344754034, 100.040622325035, 107.407577985019, None, 100.753472549019, None, None, 97.0273241070094, None, 92.4803938930037, None, 104.029697038022]"
C#C[C@](C)(C=C)CCO,"[None, None, None, None, None, None, 86.498978105017, 93.4818982570077, 131.395992037021, 100.824381066018, None, None, 105.262124714014, 108.520151441992, None, 97.8832463830243, None, 91.8980655410115, None, 104.035344619008]"
C#C[C@H](/C=C/C)CCO,"[None, None, None, None, 101.783214817987, None, 86.9865525979988, 94.3447231319694, 131.398502073015, None, 107.389380223994, 106.420506328014, 87.2105733110039, None, None, 97.6215751300072, None, 92.1973873340048, None, 102.518027856987]"
C#C/C(C)=C/CCCO,"[None, 133.661299526974, 91.001982688991, None, 99.4156233610078, 68.9870844419998, None, None, 126.513972017006, 88.0947334920188, None, None, 105.524423475994, 76.7820012400092, None, 98.771171617994, None, 93.3344336419876, None, 103.319356849997]"
CC#C[C@H](/C=C/C)CCO,"[125.769118833996, None, None, None, None, None, None, None, 94.3830011810155, 90.132255215011, None, None, None, None, None, 87.100131727033, None, None, None, None, None, None, 102.280829455015]"
C#C[C@H](/C=C/C)C[C@H](C)O,"[None, None, None, None, 102.878845532003, None, None, None, None, 131.282412908023, None, 107.330394378036, 106.773166386051, 86.7480991780301, None, None, 99.802796414029, None, None, 101.360901261019, None, None, 104.00459667805]"
C#C/C(C)=C/C[C@H](C)CO,"[None, 135.467270429015, None, None, 101.355881188996, None, None, None, None, 125.945448863014, 87.9253060620185, None, None, 106.90243324001, 78.4681179230326, None, None, 101.362783788014, None, None, 93.7994178110264, None, 103.009994913029]"
C#C[C@H](/C=C/C)[C@H](C)CO,"[None, None, None, None, 101.731131570976, None, None, None, 94.5750189349944, 131.34641882604, None, 106.765008769036, 106.383483297036, 86.9570596750376, None, None, None, 99.2367832960312, None, None, 92.5569499910244, None, 101.36654884204]"
C[C@@H]1OC(=O)C(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 101.731131571012, None, None, None, None, 100.563964830998, None, None]"
N=C(N)N1CC[C@H](O)C1,"[None, 96.6778015940358, 94.8354351700146, None, None, None, None, None, None, 97.9447422650117, 100.939842722012, None, 89.5549469350418, None, 97.6134175130278, None, None, 103.899802675029, 89.9716129110242, None]"
C=CCn1nc(N)nc1N,"[None, None, 56.2210413459855, None, None, 113.978224724016, None, None, 116.077242328996, None, 109.586289233012, None, 107.389380223994, None, None, 93.3670641100123, None, 85.6907465129887, None]"
CCCC(=O)N[C@H](C)CC,"[88.803818662012, 84.8298041649866, 86.97588494499, None, 98.3758409480291, None, None, None, 89.8354434579756, None, None, None, 97.3768466200187, None, 92.3906601060162, None, 106.533457948015, None, 100.515646638013, None, None, 97.5004658930277, None, 99.6383890560161, None, None]"
CC/C(C)=C(/N)C(=O)OC,"[67.2388443679906, None, 98.638767219043, None, 103.608638499015, 100.002971785023, None, 96.8622892400338, 76.3107419809863, 100.444738121049, None, None, 77.4364931270333, None, 78.7348092480369, None, None, 85.8614289610215, None, None, None, None]"
C#CC[C@H](C#C)OC,"[None, 125.637969453006, None, None, None, None, 87.4571843479876, None, 90.2652871230318, None, None, 131.170088797021, 96.4286805210228, None, None]"
N#CNN=O,"[None, None, 30.9217609929755, None, 82.652975444025]"
CC(=O)N[C@@H]1CCCC1=O,"[89.3510065100216, None, 102.433314142022, None, None, None, None, None, None, None, 97.2733076349948, None, None, 108.277305458999, None, 98.9995848940237, None, 96.9313152300022, None, 89.6484457760197, None]"
N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O,"[None, None, None, None, 96.876721947033, None, None, None, None, None, 99.7061600280233, None, None, 94.0309686320125, None, None, 91.514030033018, None, 104.914484728071, None, 105.756601806014, None, 103.623698715049]"
CNCCC1CCCCC1,"[81.7851304969689, 81.7556375739721, 79.9132711499865, 86.2699373200246, None, None, None, None, None, None, 91.3515052020003, None, None, 92.2406854550382, 89.3685767620129, None, 96.9294327030069, None, 95.1291093820222, None, None, None, None, 97.5425089959928, None, None, None, None, None]"
C=CC1(C=O)CCCCC1,"[None, 85.0136643019861, 67.918436614987, None, None, None, None, None, None, None, 108.71091417801, None, 106.753713607065, 87.8776153780319, None, None, None, None, 97.8217505010369, None, None, None, None, None]"
COC(=O)/C(=C\O)C(C)C,"[None, None, None, 112.324738509018, None, 118.198222748991, 107.533707294022, 76.0252253859937, None, None, None, None, 110.587166088017, 94.0792868250332, 88.6714142630253, None, None, None, None, None, None]"
C[C@]12C=CC=C[C@H](C=C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 100.722724608025, None, None, 106.364030518014, 106.158207566035, 106.420506328014, 106.529692894024, None, 112.148408480035, 112.245672375039, 99.5222998910238, None]"
CC1(C)[C@H]2CC[C@]1(C)C=N2,"[90.3688261080201, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.3400729350124, None, 96.8867620910076, None, 99.1872100850137, None, None, 103.940590760033]"
CC(C)CCC/C=C/CO,"[87.3379576380033, None, 85.5294767000035, 87.9403662779805, 73.5038942239746, 99.985401532996, None, 97.4565402629959, 81.1714266949846, None, None, None, 94.9377191370061, None, None, None, 96.9049598519974, None, 96.2460754020201, None, 83.2246361430085, None, 106.330145031993, 108.004966552973, 80.8275517629967, None, 103.304296633999]"
CCO[C@@H]1C[C@H]1OCC,"[87.8983231750153, None, None, None, None, None, None, None, None, 101.270539965033, None, None, 94.0203009790751, None, None, 108.53583916706, None, None, None, None, None, None, None]"
C#C/C(C)=C/CC[C@H](C)O,"[None, 135.791065072983, 92.0405100839728, None, 100.897172109977, 71.0239786559936, None, None, None, 127.132695891013, 87.9234235349876, None, None, 107.22748290201, None, None, 98.8138422299933, None, None, 100.650561072993, None, None, 105.268399803998]"
COC(=O)C(N)=O,"[None, 102.241296388008, None, 85.9329649870192, 105.261497205016, None, None, None, None, 118.611751180017, None]"
CCCC#CC(N)=O,"[91.4362189170004, None, 126.218415278038, None, 118.124176687036, 98.9424815750252, None, 100.382614730028, None, None, 98.2283763330447, None, 87.0022403230305, None, 113.442332038049, None]"
N[C@H](O)C=O,"[None, None, None, None, 102.668002508, None, None, 110.654937060024, 91.6752998460032]"
CCCCC[C@@H]1CC1(C)C,"[89.2468400160349, 87.4509092580035, 87.5274653559885, 84.5794280739766, None, None, None, 95.4409813550196, None, None, 100.089568027018, None, None, 97.4270473400347, None, 97.1402757270096, None, 96.7612602910035, None, 94.9013236150266, None, None, 107.489781664026, None, None, None, None, None, None, None]"
CC(=O)ON=C1CCCC1,"[None, None, 75.132280079001, 55.6813836059569, None, None, None, None, None, None, 97.2707975990011, None, None, 86.0992548719918, None, 97.0480319039928, None, None, None, None, None]"
C[C@@H]1CCN(C)C[C@@H]1C,"[None, None, None, None, 81.6897491289957, None, None, None, None, 99.6917273209884, None, None, None, 97.9516448639943, None, 90.662500319992, None, 91.5742708970086, None, None, 91.2805966850009, None, None, 98.9293038859872, None, None]"
CCCn1nc(N)nc1N,"[89.7375520540088, None, 69.7300550979788, None, None, 113.93429909402, None, None, 113.476217524, None, 100.460425846009, None, None, 97.1735337040327, None, 90.5156632140061, None, 93.2283846210057, None, 83.7046805280093, None]"
CCCCCCCCON,"[89.1614987920364, 87.4603218929797, 87.7100704749912, 87.7784689559612, 87.4998549600226, 88.4040954290225, None, 57.4365262790199, 56.0453388260367, 100.061957631017, None, None, 97.0223040350221, None, 97.2576199100344, None, 97.224361933047, None, 97.2488347840209, None, 97.0524244670174, None, 97.9541549000236, None, 94.2211038590319, None, 82.1032775600218, None]"
CCCCC/C=C/COC,"[89.2393099080183, 87.4553018209924, 88.1788196980205, 74.2186269749892, 99.9414759029999, None, 96.2830984329979, 70.6135877699596, 84.1658996429863, 100.146671346017, None, None, 97.0950950790167, None, 97.2237344240129, None, 97.5211736900467, None, 83.9349763310342, None, 105.47798781004, 108.298640765017, 80.213220452014, None, 95.2044104620461, None, None]"
OC/C=C/CCCCCO,"[80.923560640111, 97.4640703711195, None, 99.8680573501139, 74.4426476881013, 86.8353229291309, 87.7326607991125, 85.5037488311042, 94.7500939460874, 103.412855691117, 80.761035809129, None, 103.367047534126, 106.403563585128, 83.8697153951277, None, 93.5804171701156, None, 92.5964830581029, None, 93.4461302441337, None, 90.8946786501192, None, 102.172270398111]"
CCOC(=N)C(N)=O,"[94.7312686760279, None, 105.553916399026, None, 97.2099292260121, None, None, 101.522798583002, None, None, 99.9427309209967, None, 103.144281839011, None, None]"
COC(=N)C(N)=O,"[None, 105.466692647997, None, 97.5801595360048, 107.909585185, None, 102.664864963008, None, None, 103.458036339003, 118.126686722994, None]"
CC1=CCCC1(C)C,"[105.612274736022, None, None, None, None, 73.6055506820033, None, None, 86.7775921009913, None, None, 112.08377505302, None, None, 96.0371149050126, None, None, None, None, None, None, None]"
C=C(C)CCC(C)(C)C,"[None, 97.9158768509776, 95.0525532840015, 75.3632033910244, 83.4963475400003, 85.7716951740341, None, None, 110.435936419042, None, 88.0715156590417, None, None, 84.345994726031, None, 96.658976324012, None, 100.004854312018, None, None, None, None, None, None, None, None]"
C=C(CCCC)C(C)C,"[None, 95.2665338529606, 74.8825314969895, 86.7311564349659, 89.2255047100174, 93.3363161689829, 74.6873761979828, None, 109.289477476012, None, 85.7980505520032, None, 96.327024062994, None, 97.0932125519858, None, 100.119060950015, None, None, 83.1430599730005, None, None, None, None, None, None]"
C=C(CCCC)C(C)(C)C,"[None, 93.8326757880138, 74.9095143839927, 86.8478731089922, 89.1658913550253, 90.5106431420187, 72.989964352988, None, None, 109.353483394029, None, 85.4246826970184, None, 96.2874909960225, None, 97.0260690890126, None, 100.112785860031, None, None, 100.077645356013, None, None, None, None, None, None, None, None]"
C=C(CCC)CCCC,"[None, 96.4092277420362, 75.1498503309923, 88.8458617650129, 96.0898256609865, 75.3807736430157, 87.1509599560117, 89.298295754012, 110.791734022036, None, 85.8175033310254, None, 96.5353570510388, None, 100.117805932018, None, None, 85.629250631037, None, 96.671526504016, None, 97.0699947190444, None, 99.5957184440168, None, None]"
NN1CCN2CCC1CC2,"[63.7116162790142, None, None, None, None, None, None, None, None, None, None, 78.3633239200118, None, 88.9581858760146, None, 93.0213066510291, None, None, None, None, None, 98.6883404300248, None, None, None, None]"
NC[C@@H]1CC2CCN1CC2,"[87.7715663570143, None, None, None, None, None, None, None, None, None, None, 99.7350254420218, None, 89.298295754012, None, None, 97.2337745680233, None, 99.7193377170257, None, None, None, None, None, None, None, None]"
N#CC1=C[C@H](C#N)CC1,"[None, None, None, None, None, None, None, None, None, 115.534447044011, None, 97.039246778015, None, 86.1582407180212, None]"
Cc1ccc(C(O)O)o1,"[112.75144462901, None, None, None, 105.211296485, 83.2616591740221, None, None, None, 86.6012620720441, None, None, 118.333764693006, 118.585395802013, None, None, None]"
C=C(/C=C/OC)CC,"[None, None, None, 100.194989539002, 57.992499253043, 89.8724664889892, 78.7573995720512, 110.889625426038, None, 102.342325337038, 107.255720807046, 97.6303602560207, None, None, 87.3166223320215, None, 99.1746599050454, None, None]"
C=C(/C=C/C(C)=O)CC,"[None, 111.424263093972, None, 95.5639731189944, 86.3835164490231, None, None, 79.0862142879701, 110.639876844027, None, 108.954387670002, 106.908080821032, 94.4978353280109, None, None, 88.7391852350325, None, 99.4526463920213, None, None]"
COC(=O)[C@@H]1N=CO[C@@H]1C,"[None, 100.926665033009, None, None, None, None, None, None, None, None, 98.3507405880211, None, None, None, 112.34168125201, None, 101.023928927978, None, None]"
C1=C[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 108.168118893025, 105.278439948009, None, 108.071482507019, None, None, None, 106.67653000001, None, None, 84.272576173038, None]"
C=C[C@@H]1COC(C)(C)O1,"[None, None, None, None, None, 86.012031120998, None, None, None, 109.583151688019, None, 107.176654673031, None, 93.5032335630251, None, None, None, None, None, None, None]"
CCN(C#N)C(=O)O,"[None, None, None, None, None, None, 110.746553374007, 101.863535969998, None, None, None, None, 112.238769776021]"
NC(=O)[C@@H]1CCCC1=O,"[106.30504467202, None, None, None, None, None, None, None, None, 113.72031852499, None, None, 98.1072670959938, None, 97.2733076349948, None, 89.4150124280027, None]"
CC(C)OC(C)(C)OO,"[85.1341460300386, None, 84.8392167999985, 90.8940511409781, 88.0972435279768, None, 73.9669958660181, None, None, None, None, 93.3250210070114, None, None, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H](C)[C@@H](C)N(C)C,"[84.2443382679666, None, None, None, None, None, None, 78.8697236829817, None, 94.7463288920256, None, None, None, 99.8166016120298, None, None, None, 100.01426694703, None, None, 89.825403314001, None, None, None, None, None]"
C[C@@H]1CC(=O)ON1C,"[None, None, None, None, None, None, 71.5561062880055, None, 100.457915810016, None, None, None, 95.7503432920232, None, 95.8808651640147, None, None]"
C=CC[C@](C)(CC)/N=N/C,"[None, 100.521921728033, None, None, None, 89.8454836020216, None, None, 51.501546157023, 109.829762725003, None, 104.585042503011, 86.3157454770159, None, 101.955152284017, None, None, 97.3404510980036, None, 100.397047437027, None, None, 88.05582793401, None, None]"
C=CCC(C)(C)/N=N/C,"[None, 100.097725644033, 56.7029682580172, 71.9288466340275, None, None, None, 51.1444935359971, 109.38109379003, None, 104.802788126032, 85.9863032520273, None, None, None, None, None, None, None, 87.728895745015, None, None]"
C=CCN(C)N=C(C)C,"[None, 94.6528300509763, None, 67.9491845559807, 55.613612634021, None, 89.3723418160391, None, 109.16523069404, None, 106.864782700034, 79.084959270009, None, 94.5354858680229, None, None, 87.5199352480432, None, None, None, None, None]"
CCCCC[C@@H]1C[C@@H]1CC,"[89.0993754009792, 87.0392633539727, 87.1321346859879, 84.4143932069653, None, None, None, None, 86.108667506968, None, 100.014266946994, None, None, 96.9877910400023, None, 96.7480826020011, None, 97.2601299459924, None, 94.7475839099867, None, None, 106.876705371004, None, None, 94.7249935860081, None, 99.6616068889931, None, None]"
CCCCOC[C@H](C)CC,"[88.717849929015, 88.390290230986, 85.5941101270187, 85.1711690609808, 87.1453123749903, None, None, None, 89.1978943140158, 100.277820727042, None, None, 96.544769686015, None, 98.2528491840186, None, 93.2265020940461, None, 94.0924645140356, None, None, 100.598477826018, None, None, 97.5249387440372, None, 99.5304575080389, None, None]"
CCCCO[C@H](C)CCC,"[88.6864744790229, 88.34008951097, 84.7789759360079, 85.6242305589783, None, None, None, 87.7445834700111, 89.1081605270283, 99.5687355570136, None, None, 96.5466522130103, None, 97.8882664550116, None, 92.335439314013, None, None, 100.207539719006, None, None, 98.560328594027, None, 97.1195679300262, None, 100.040622325035, None, None]"
C/C=C/[C@H](C)CO,"[101.586176992056, None, None, None, None, 97.5506666130436, 87.0869540380663, None, None, 106.379718243082, 106.886745515086, None, 101.842200664088, None, None, 93.4185198480607, None, 104.047267290085]"
CCC1(C)CCC(C)CC1,"[87.0668737499743, 82.8117352209809, 85.2634128839619, None, None, None, 88.3620523259859, None, None, None, 98.9569142820245, None, None, 95.3280297350194, None, 98.5703687380016, None, None, None, None, None, None, 95.1215792740056, 100.32927646502, None, None, None, None, None, None]"
CCCCC[C@]1(C)C[C@@H]1C,"[89.2286422550095, 87.4860497619861, 86.9846700710035, 84.8643171599708, None, None, None, None, None, None, 100.087057991025, None, None, 97.0599545749984, None, 97.2638950000186, None, 96.3872649270203, None, 96.0477825580213, None, 97.5073684920102, None, None, 107.480369029014, None, None, 96.164499232012, None, None]"
C=CC(C)(C)CCC(=C)C,"[None, 95.8695700020076, 72.804849197956, None, 70.5100487849713, 76.1237442989947, 95.3217546449996, None, 98.2628893279576, 108.621807899985, None, 105.779819638991, None, None, None, None, None, None, 96.5717525729826, None, 84.7952911700024, None, 110.510609989996, None, 88.1123037440101, None, None]"
CCCCCC[C@@H]1C[C@@H]1C,"[88.786248409985, 87.3618029799788, 87.2865018999905, 87.0361258089806, 84.3936854099819, None, None, None, None, None, None, None, None, 96.6564662880184, None, 97.2224794060161, None, 96.744945057009, None, 97.4251648130037, None, 94.6591051409961, None, None, 106.972714248011, None, None, None, None, None]"
C=C1C[C@]2(C[C@@H]1C)C[C@@H]2C,"[None, None, None, None, None, None, None, None, None, None, None, 110.299139457031, None, 82.0775496910154, None, 95.1642498860405, None, None, 100.63612836603, None, None, 107.473466430031, None, None, 97.0605820840325, None, None]"
CCCC[C@H](C)[C@@H]1C[C@@H]1C,"[89.171538936011, 86.8516381629827, 87.8970681569828, None, None, None, None, None, None, None, 100.077645356013, None, None, 97.01916649003, None, 96.7229822420288, None, 97.3498637330155, None, None, 100.116550914022, None, None, None, 107.137121606024, None, None, 96.3885199450171, None, None]"
CC[C@H](C)CC[C@@H]1C[C@@H]1C,"[88.664511664007, None, None, None, 84.2079427459871, None, None, None, None, None, 99.6070136060239, None, None, 96.4776262230419, None, None, 99.0780235190397, None, None, 96.3012961940233, None, 94.0981120950214, None, None, 107.368672427046, None, None, 97.2689150720416, None, None]"
CC1(CCN)OCCO1,"[86.1984012939912, 84.3861553020009, 81.9514203820128, 85.0707676210202, None, None, None, None, None, 101.273050000991, None, None, 98.028200962015, None, 89.4024622479987, None, 98.0677340289866, None, None, None, None, None]"
OC1CC=CCC=CC1,"[96.2548605279979, None, None, None, None, None, None, None, None, None, 92.6529588680317, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CONC1=O,"[None, None, None, None, None, None, None, 101.202141484027, None, None, None, 94.3804911450218, None, 83.6375370650362]"
C#CC[C@H](C=O)C(C)C,"[None, 123.529539213014, None, None, None, None, 87.9491514040296, None, 131.658290799037, 87.5682534410282, None, None, 87.0455384440282, 95.2772015060407, None, None, None, None, None, None]"
CC/C=C/[C@H](C)C(=O)O,"[75.8112448169633, 99.5335950529596, None, None, None, None, None, 110.79549907599, 100.440973066987, None, None, 83.6563623350243, None, 106.425526400002, 108.601727612, None, 101.260499821023, None, None, None]"
COC1=NO[C@H](C)C1,"[59.3090131350008, 107.325374306013, None, None, None, None, None, None, 98.6757902500208, None, None, None, 101.613787388022, None, None, 85.9975984140344, None]"
COC1=NOC[C@@H]1C,"[59.4847156549852, 107.470956394002, None, None, None, None, None, None, 98.7209708980138, None, None, 91.8309220780026, None, None, 100.987533406034, None, None]"
CC1(C)CC(=O)NO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 82.5795568910321]"
O=C1NOCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 83.8665778500286, 94.7387987840446, None, None, None, None, None, None, None, None, None]"
O[C@]12CCCC[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 103.358262408005, 95.3267747170226, None, 95.216333133016, None, 94.9389741550386, None, 95.0481607210126, None, None, 93.4291875010338, None, 93.7404319650327, None, 97.2908778870218, None]"
COC1=NOC(C)(C)C1,"[59.0736972599885, None, None, None, None, None, None, None, None, 98.6582199980295, None, None, None, None, None, None, None, None, 86.6395401210188, None]"
c1cncc([C@@H]2CCN2)c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.818338746012, 106.199623160001, 105.459790049014, None, 101.970212500014, None, 94.4256717930148, None, 94.6528300510119, 110.902175606007]"
CCCC1=CCC=C1,"[89.5900874390244, 74.9703827569817, 105.208158940008, None, None, None, None, None, 100.42779537802, None, None, 97.092585043023, None, 85.9285724240303, None, 115.144763955032, 80.2759713520339, None, 114.381713011032, 113.666352751019]"
CCCCC1=CCC=C1,"[89.5405142279712, 87.8725953059732, 75.226406429013, 105.098972373998, None, None, None, None, None, 100.078272865011, None, None, 97.36617896701, None, 97.3178607739893, None, 85.6913740220228, None, 115.152294063013, 80.289776549999, None, 114.397400735992, 113.691453110991]"
c1cncc(C2CNC2)c1,"[None, None, None, None, 104.007734223006, None, None, None, None, None, None, 111.992786248, 106.407328639012, 104.201006995018, 86.9445094949979, None, None, 92.7916383570026, None, None, 109.116912501019]"
C1=CC=CC=CN=1,"[None, None, None, None, None, None, None, 99.0548056859913, 104.391769731, 106.349597811015, 108.128585826018, 82.9686124710129]"
C=C(C)C#CCCC(C)=O,"[None, None, 133.698950067021, None, 122.632828851995, None, 85.6110528700116, None, None, None, None, 89.1847166250134, None, None, 85.4999837770423, None, None, None, 95.0556908290292, None, None]"
Cc1cc(C=O)no1,"[113.909826243046, None, None, 101.074129647994, None, None, None, None, 90.5696289880125, None, None, 121.532178066028, 92.1942497890127]"
CCCOCOCCO,"[90.1956336239936, 86.3038228059747, 86.1877336409824, 90.3970640129845, 89.8297958769899, 87.4734995819821, 85.9499077299051, 97.6184375849795, 99.9948141680079, None, None, 98.0363585790301, None, 94.1238399639921, None, 95.923535776014, None, 95.3305397710131, None, 93.9782578760386, None, None]"
CC(C)COCOCCO,"[89.3497514920604, None, 85.4642157640256, 87.0173005390281, 89.5756547320251, 90.1222150710363, 87.7640362490333, 85.9373575500082, 97.607142423008, None, None, None, 96.2498404560462, None, None, None, 94.832925134021, None, 96.177049412016, None, 95.834429498025, None, 93.953785025029, None, 107.677406855016]"
C[C@H](O)c1cnc[nH]1,"[None, None, None, None, None, None, None, None, 101.384746602994, None, None, None, 104.10123306402, 115.556409859027, 115.268383228005, 93.5339815040189]"
N=CN(O)c1ccncn1,"[None, 82.0926099069774, 67.0625143390078, 90.3976915220185, None, None, None, None, None, None, 100.776062872997, 105.560818998009, None, 115.393257519011, 106.143774859, 106.876705371004]"
C=C1C[C@@H]1C(C)=O,"[None, None, None, None, 85.1517162819942, None, None, 107.119551354033, None, 97.0009687290403, None, None, 95.0776536440451, None, None]"
CC(=O)C=C1CC1,"[None, None, 94.6107869480111, None, None, None, None, 95.9404785190069, None, None, None, 95.4604341340061, None, None, None]"
O=C1C[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 85.0644925310004, None, None, 102.361778115989, None, None, None, 102.331030174995, None, None, 84.3717225950017, None]"
CC(=O)OC/C(C)=C/C=O,"[95.5031047459697, None, 100.140396255961, None, None, 100.115923405023, None, 96.5284544520205, None, 97.2758176710241, None, None, None, None, 86.0521916970036, None, None, 106.278689294016, 87.1126819070013]"
C/C(C=O)=C\COC(C)C,"[None, 96.2573705640272, None, None, 97.0223040350221, None, 86.0339939360139, 85.8871568299566, None, 88.902337575013, None, None, 90.3223904420303, None, 71.8278176850329, None, 93.4172648300282, None, None, None, None, None, None]"
COC/C(C)=C/C=O,"[84.6992822929594, None, None, 100.436580503963, None, 96.9790059139888, None, 95.857647331002, None, None, None, None, 85.6041502709934, None, None, None, 87.0844440020013]"
COC(OC)/C(C)=C/C=O,"[None, None, None, None, None, None, None, 97.2400496579717, None, None, None, None, 77.3429942860196, None, None, None, 87.7389358889897, None, None, None, 86.9827875440083]"
CC(/C=C/OC(C)C)=C\O,"[None, 112.738266940008, None, 99.3252620649862, None, None, None, None, 110.100846612997, 87.5017374870178, None, None, None, 106.695982778997, 94.2462042190042, None, None, None, None, None, None, 107.325374306013, 67.959224699991]"
O=C1NC(=O)C2=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 118.589788365002, 81.6351558460266, None, 95.6223314560254, None, None, None]"
C=C/C(=C/CC)CCC,"[None, 110.407698513971, None, 99.6565868169701, 68.9638666089514, 96.8898996359997, 76.5811983599455, 89.0328594470045, 108.754839808006, None, 106.551028200006, 106.708532959001, 76.8573023199974, None, 100.399557472985, None, None, 88.7718157029858, None, 96.7079220259955, None, 100.049407451013, None, None]"
C1=CN2C=C3CN3C2=CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.38096497301, 111.874187047014, 96.8917821630306, 100.725234644019, None, 113.562813766031, 60.4121739570335, None]"
O=C1N=CC(C(=O)O)=N1,"[None, None, None, None, 101.834043047001, None, None, None, None, 112.155311079017, 115.333644164018]"
C[C@H](CN)CC(=O)O,"[None, None, 87.4847947440249, None, 95.2677888709931, None, 110.69886269002, 100.748452477031, None, None, None, 92.97236094901, None, 99.46331404503, None, 92.7809707040295, None, 112.854983614034]"
O=C1CC[C@H](O)N1,"[None, None, None, None, None, None, None, 92.0511777370173, None, 94.8335526430194, None, None, 102.669885035031, 108.746682191027]"
COC[C@H](O)CN(C)C,"[87.1333897039847, 86.2837425180254, None, None, None, 81.4814161409867, 80.9838015040303, None, 95.4278036660172, None, None, 95.0776536440095, None, None, 106.445606688022, 94.2982874660153, None, 92.5820503510324, None, None, None, None, None]"
CN1CCN=C1CO,"[74.3064782350171, None, None, None, None, 100.087057990989, 86.9965927420091, None, None, None, None, 89.2305247820048, None, 82.9817901600153, None, 79.5562185290319, None, 103.828266648996]"
CO[C@@H]1C=CCC[C@H]1C=O,"[84.6365313930108, None, None, None, None, None, None, None, None, None, 94.8900284530551, None, None, None, 107.708154796045, 107.71003732304, 83.4580694909899, None, 97.2199693700224, None, None, 88.4649638020115]"
C/C=C/C(=O)C1CC1,"[101.704148683973, None, 96.9752408599626, None, 94.1765507200017, None, None, None, 83.8985808090191, None, None, 105.077637068016, None, None, None, None, None, None]"
CC(C)=CC(=O)C1CC1,"[96.9087249059879, None, None, 96.7869881600099, None, 92.3944251600067, None, None, None, 85.0186843740447, None, None, None, None, None, None, 103.466821465017, None, None, None, None]"
CCOC(=O)[C@@H]1N=C1CC,"[90.0280887210243, 94.77456679699, 100.872071749969, None, None, None, None, None, 81.9689906339685, None, 101.466950282001, None, None, 95.9379684830132, None, None, 87.9334636789979, None, 101.974605063003, None, None]"
CCOC(=O)C=C=NC,"[89.6277379790007, None, None, None, None, None, None, 59.6553981029823, 101.417377071019, None, None, 95.7214778780248, None, 104.523546621024, 93.0796649880245, None, None]"
CCOC(=O)C1=N[C@@H]1CC,"[90.3688261079844, None, None, None, 87.2865018999905, None, None, None, 85.0444122430154, None, 101.680303342033, None, None, 95.8796101460179, None, None, 92.8681944550233, None, 100.351866788998, None, None]"
CCOC(=O)C1=N[C@@H]1C,"[90.3104677710247, 97.9610574990062, None, None, 86.9878076159956, None, None, None, None, 101.68155836003, None, None, 95.8469796780289, None, None, 95.9323209020275, None, None]"
CCc1ccnnc1CC,"[79.1357874989877, 100.961805536992, None, None, None, None, None, 98.5408758149334, 80.2333007399989, None, 100.034347235051, None, None, 86.7186062550332, None, 110.686312510016, 107.883229807031, 87.3285450029914, None, 99.8837450750386, None, None]"
C=CCOC(C)(C)OC,"[None, 95.3016743570146, 71.2423517880486, 89.6315030330268, 88.0501803530599, None, 89.594480002049, 84.7463454679832, 109.638999989057, None, 106.650174622041, 79.098136959047, None, None, None, None, None, None, None, 94.8071972650146, None, None]"
C/C=C/OCOC,"[103.085295992981, None, 97.4439900829919, 64.0216057250163, None, 84.0171800099694, 86.5962420000211, None, None, 108.186944163013, 107.889504897015, 95.2514736370343, None, 96.623208311031, None, None]"
C/C=C\OC(C)(C)OC,"[104.442597959979, None, 100.243935240985, 65.8966026169908, 88.1311290139982, None, 90.1002522559848, 84.7645432290087, 84.762033193015, None, None, 109.632097390003, 107.044877783007, None, None, None, None, None, None, 95.4083508869949, None, None]"
CC[C@]1(C)CC(=O)C=CO1,"[90.7133285490064, None, None, None, None, None, None, None, None, None, 99.4413512300141, None, None, None, None, 101.234144443018, None, None, 92.0844357140046, None, 115.23826279601, 107.288978784033]"
CC[C@H](O)OCCOC,"[91.9990944900417, None, None, None, 87.8876555220066, 85.3198886939977, 87.6159441250148, 85.7196119269872, 100.117805932018, None, None, 99.3666776590243, None, None, 106.347087775021, 94.3955513610195, None, 97.1653760870176, None, 96.4506433360386, None, None]"
C=C1C(=O)OC[C@@H]1C,"[None, None, None, None, None, None, None, None, 110.390128262015, None, 95.7064176620271, None, None, 101.892401383997, None, None]"
C=CCOCOC,"[None, 96.1770494120873, 70.5407967261077, 89.0454096270798, 89.0610973521115, 84.217355381106, 109.711791033123, None, 106.917493456115, 79.8775031371125, None, 95.8407045881161, None, 95.9536562081163, None, None]"
C/C=C/OCCOC,"[None, None, 99.9665762630079, 63.1939213540015, None, 85.419035115997, None, 86.5636115320322, None, None, None, 108.456145524011, 97.0806623720175, None, 94.8134723550344, None, 95.6047612040341, None, None]"
CC1=C(C=O)CC[C@H](O)C1,"[98.4511420279816, None, 95.7108102249804, None, None, None, None, None, None, None, 85.8758616680207, None, None, 86.8961913020129, 85.1410486290211, None, 98.1273473840144, None, None, 103.838934302005, 80.6141987030004, None]"
CC1=C(CO)CC[C@H](O)C1,"[98.215198643971, None, 94.6308672359961, 81.4061150609985, None, None, None, None, None, None, 87.4396140959963, None, None, 80.5006195740017, None, 103.48376420801, 83.3369602540103, None, 98.5615836119882, None, None, 103.816971486989, 84.4376110400137, None]"
CC/C=C/CC(=O)NCO,"[75.7434738450274, 99.4545289190165, None, None, 74.9145344560157, None, None, 100.280330763036, 92.8374465140296, 100.406460072039, None, None, 82.0235839170446, None, 105.198746305031, 105.658082893049, None, None, 109.613272120015, 93.6481881420159, None, 107.957903378021]"
C/C=C(\C)C(=O)CC,"[100.073252792953, None, None, 94.1627455219652, None, 82.1001400149584, 85.0268419909885, 82.860680923, None, None, 104.062327506011, 87.9328361699995, None, None, 90.2809748479922, None, 100.486781224014, None, None]"
CC/C=C(C)/C=C(\C)CO,"[69.9521932840243, 100.272173145985, None, 85.8965694650041, 108.825748325041, None, 96.4198953950449, 90.8852660150003, None, 100.461680864042, None, None, 77.8876720980356, None, 105.01174862304, 87.3856483220256, None, None, 97.5186636540174, 84.7406978870332, None, None, 78.0313716590295, None, 102.841822501025]"
C/C=C(C)/C=C(\C)CO,"[102.357385552964, None, 86.169535879957, 108.954387670002, None, 96.2567430549575, 90.7961597370113, 78.9312195650048, 81.2071947080013, None, None, 104.84796877399, 87.1064068170172, None, None, None, 84.8009387509881, None, None, 78.111692811005, None, 102.816722141017]"
C/C=C(C)/C=C(\C)C=O,"[102.064338849955, None, None, 111.229735304, None, 100.382614729992, 93.1794389189866, None, 78.7649296799966, None, None, 104.475855937002, 87.4521642760003, None, None, None, 87.4716170549869, None, None, 90.0444039550188]"
C[C@@H]1CCC(=O)/C(=C/O)C1,"[None, None, None, None, None, None, None, 114.059800893989, None, None, 100.547649597003, None, None, None, 97.4471276280196, None, 88.6042708000164, None, None, 80.0048874640049, 83.1474525360251, None]"
CC(=O)[C@@H]1C[C@@H]1C(C)(C)O,"[None, None, None, None, None, None, 86.6150672699736, None, 98.8502377520084, None, 95.0694960270301, None, None, None, 106.871685299017, None, None, None, None, None, None, None, None, 108.412847403014]"
C/C=C/CNCCCC,"[101.512130929958, None, 92.4948266000029, 68.7084704459898, 83.7668039189595, 80.5897258519908, 87.5011099779837, None, 86.9438819859995, None, None, 106.403563585021, 108.020026769007, 77.5770551429994, None, 93.8182430810146, None, None, 97.4201447410164, None, 97.0041062739967, None, 100.125963548998, None, None]"
C=C[C@@H]1C=CCC(C)=C1C,"[None, None, None, None, None, None, 98.8314124820203, None, 99.5881883359644, None, 109.408704185996, None, 107.031072585007, None, 108.986390628992, 108.314328490013, 75.1442027500066, None, 86.7041735479983, None, None, 86.7129586740118, None, None]"
C/C=C1/C=C(C)CC1,"[None, None, None, None, 106.300024600033, None, None, None, 79.8775031370055, None, None, 107.541864911037, 113.652547553018, 82.7245114700228, None, None, None, None, 85.0306070450146, None]"
CC/C(=C\C(C)C)C(C)C,"[75.3230428149831, 94.3629208929592, None, 95.9831491310062, 72.8468923009569, None, 92.5525574279998, 74.6384304959994, None, 99.1941126839963, None, None, 85.4171525890018, None, 105.374448825016, None, None, None, None, None, None, None, 83.6438121550203, None, None, None, None, None, None]"
CC[C@H]1[C@H](C)OC(=O)N1N,"[89.2600177050373, None, None, None, None, None, None, None, 74.728791792021, None, 97.8976790900592, None, None, 96.3006686850249, None, None, None, 100.066350194006, None, None, 79.9007209700539, None]"
CC[C@@H]1OC(=O)N(N)[C@H]1C,"[90.2439518170143, None, None, None, None, None, 77.3342091600061, None, None, None, 100.434697977003, None, None, 97.2632674910201, None, None, 82.0900998710194, None, None, 101.84471070001, None, None]"
Cc1[nH]n(C)c(=O)c1N=O,"[98.3350528630607, None, None, 72.0750562310151, None, None, None, 60.9562242600153, None, None, 78.3783841360451, None, None, 73.3294467220583, 93.3777317630567, None, None]"
COC(=O)/C(C)=C/O,"[92.110163583011, None, None, 106.575501051015, 105.614157263017, None, 113.047001368013, None, None, None, 87.7640362490333, None, None, 105.582154304062, 81.7437149030378]"
COC1=N[C@H](C)CCCC1,"[75.4604672860285, 101.078522211018, None, None, None, None, None, None, None, None, 97.7357817680043, None, None, None, 101.052166833014, None, None, 97.480385605007, None, 96.9815159500181, None, 97.36617896701, None, 93.5157837430291, None]"
COC1=NCCCC[C@@H]1C,"[74.7112215400296, 99.937083340011, None, None, None, None, None, None, None, None, 98.9349514670442, None, None, 88.1305015050355, None, 97.8650486220346, None, 96.8679368210195, None, 97.1346281460239, None, None, 100.183066868032, None, None]"
CC(=O)C[C@@H]1C=CC(=O)C1,"[86.4908204880376, None, 84.7827409899984, None, None, None, None, None, None, None, 95.016157762022, None, None, 91.0484183550164, None, None, 111.01387220801, 115.083268073009, 91.6727898100095, None]"
CCC(=O)[C@H](C)CC(C)=O,"[85.0782977289656, 85.4303302779685, None, None, None, None, 85.9888132880209, 87.4258088979598, None, 100.387634802015, None, None, 89.8366984760081, None, None, 99.9973242040016, None, None, 91.9150082840044, None, 95.1127941479921, None, None]"
COC(=O)c1nccn1C,"[93.3457288039591, 101.483265516031, None, 111.01387220801, None, None, None, None, 88.8251539679581, None, 97.9096017610291, None, None, 115.398905100032, 118.496289524059, 94.6001192950024, None, None]"
C=C[C@H](C)n1ccnc1,"[None, None, None, None, None, None, None, None, None, 110.03495816802, None, 107.159711930039, None, 101.329525811027, None, None, 118.633086486035, 115.281560917007, 114.900662954006]"
CCOCc1ccncc1,"[88.1480717570268, 85.7986780610016, 75.0783143049946, 97.9905504220388, None, None, None, None, None, None, 101.197748921074, None, None, 94.1244674730618, None, 81.7129669620441, None, 112.091932670035, 106.094829157088, None, None]"
C#C[C@@H]1O[C@H]1C=C,"[None, None, None, None, None, None, None, 132.886953421038, None, None, 108.014379188021, 110.262743935016, None]"
C#C[C@@H]1C[C@H]1C=O,"[None, None, None, None, None, None, None, None, None, 109.317087872013, None, None, 89.5574569709998]"
C/C=C(\C)C(=O)C(C)(C)C,"[95.7120652430129, None, None, 86.2178540730134, None, 71.906883818976, 73.0916208109811, None, None, 82.5437888780154, None, None, 99.8787250030156, 86.6087921800251, None, None, 98.0194158360015, None, None, None, None, None, None, None, None]"
CC1(C)CNC(=O)C1(C)C,"[84.6264912490005, None, None, None, None, None, None, 80.0268502789851, None, None, None, None, None, None, None, None, 92.176052028023, None, 108.398414696014, None, None, None, None, None, None]"
C#C[C@](C)(O)[C@H](C)O,"[None, None, None, None, None, None, None, 131.47129311701, 101.044009215998, None, None, 105.742169099015, None, 101.126840404003, None, None, 105.332405722015]"
O=CC[C@H](O)C(=O)O,"[None, 87.4553018210281, None, None, None, None, 113.764871663984, 91.6966351520206, 88.5170470490226, None, None, 111.09858592301, None]"
O=C(O)[C@@H](O)CC(O)O,"[None, 112.933422239015, None, None, None, 95.4905545660371, 103.371440097043, None, None, None, 108.77366507803, 99.1294792570525, None, 94.4972078190482, None, None]"
CC(C)C(C#N)C(C)C,"[None, None, 79.3397279239721, None, None, None, None, None, None, None, None, None, None, None, None, 89.6879788429912, None, None, None, None, None, None, None]"
C=C/C=C/CC#N,"[None, 115.408945244042, None, None, None, None, 110.317337218021, None, 107.758355516025, 100.180556832038, 109.692338254029, 75.2320540100344, None]"
COCN(C)C,"[None, 81.6313907920361, 81.1369137000004, 80.9354833110096, None, None, None, None, 94.6754203750262, None, 91.6432968870126, None, None, None, None, None]"
C=CC/C=C/CC#N,"[None, 85.9649679460811, 86.9376068960867, None, 93.3061957370589, None, None, 109.65406020509, None, 106.773793895085, 74.9245746000617, None, 107.394400296088, 109.194096108074, 79.602654195093, None]"
C=CCC/C=C/CC#N,"[None, 99.8197391570576, 61.584988278033, 101.049029288022, None, 93.5892022960221, None, None, 109.564326418031, None, 105.861395809035, 84.4940868500138, None, 84.676064460018, None, 106.709787977033, 109.09871474003, 79.6258720280344, None]"
N[C@H](CO)[C@H](O)CO,"[None, None, 97.2249894419741, None, None, None, 97.3404510979679, 99.1646197609994, None, None, 92.4339582270139, None, 103.739160371007, None, 105.912851547012, 94.3189952629987, None, 104.094330465002]"
C/C=C/CNC=O,"[101.746819296008, None, 93.7699248879939, None, 100.65558114498, None, 87.2005331669936, None, None, 106.391640914016, 108.100975430016, 79.300822365999, None, 108.899794386997, 94.6634977040207]"
CC(C)CCCCOO,"[87.3473702730152, None, 85.8093457140103, 87.5230727929996, 87.8255321310207, 87.1246045780069, 69.962233427999, 44.1816536719914, None, None, None, 94.9546618800346, None, None, None, 97.4377149930077, None, 96.3878924360187, None, 94.9201488850148, None, 94.8680656380393, None, None]"
O=C[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, None, 88.007509741025, None, 95.9975818380411, None, 93.9324497190116, None, 107.851854357039]"
OCNCc1ccccn1,"[92.7558703440216, 86.6194598330338, None, 91.7455808540041, None, None, None, None, None, None, 106.787599093015, 92.6309960530158, None, 94.1677655940238, 74.5706595240278, None, 111.867284448031, 110.370675483029, 113.19572100103, 106.012625478045]"
NCNCc1ccccn1,"[82.396324263031, 80.0099075360279, 72.5877310840048, 90.8300452229971, None, None, None, None, None, None, 99.2035253190082, None, 89.7143342210317, None, 92.1453040870293, 72.9334885430236, None, 112.106365377034, 109.686063164009, 112.149663498032, 105.448494887007]"
C[C@@H]1OCCN(C)N1C,"[None, None, None, None, None, 61.9106654490311, None, 62.3875722890398, None, 101.240419533038, None, None, None, 95.6907299370311, None, 93.732901857016, None, 93.1336307620309, None, None, 93.1468084510333, None, None]"
CCNN(CC)CCO,"[83.5760411830131, 63.3413859689859, 61.1501245409895, 63.8716310739669, 81.9959735210073, 66.3615867859939, 84.1100513420203, 98.0169057999009, 100.560827286041, None, None, 91.1180718540189, None, 79.2430915379664, 91.0333581390188, None, 99.9835190060007, None, None, 92.7069246420025, None, 93.8540110940313, None, 101.399179309994]"
CCN1CCOCN1CC,"[80.0839535980193, 64.9898521119616, None, None, None, None, None, 63.4267271929845, 82.7100787629522, None, 99.2913765790004, None, None, 97.4370874840093, None, 91.7386782549858, None, 93.3720841819996, None, 97.8775988019672, None, 96.7844781240162, None, 99.617681258997, None, None]"
CN1CCOCN1C,"[63.3225606990334, None, None, None, None, None, 61.9257256649931, None, 93.6732885020238, None, None, 93.90483932301, None, 95.8814926730131, None, 92.7828532310248, None, 93.4931934190148, None, None]"
CNN(C)CCO,"[63.5948996050236, 62.4114176310153, 64.8135220830144, 67.1974287739882, 83.2114584540061, 99.2694137640202, 92.9246702650234, None, None, 79.1659079310186, 92.4910615460124, None, None, 92.8612918560051, None, 93.0828025330165, None, 105.02367129401]"
CCCCC1(C=O)CCC1,"[89.5323566110275, None, 87.0361258090163, 77.8217836529879, 82.9704949980438, None, None, None, None, None, None, None, None, 97.26954258104, None, 97.4477551370537, None, 96.4242879579982, None, 87.3272899850302, None, None, 97.9836478230562, None, None, None]"
C=C/C=C/C=C/C(N)=O,"[None, 117.120789795965, None, None, None, None, None, None, 110.360635339018, None, None, 108.852731212009, 108.784960240002, None, 109.919496512026, None, None]"
C/C(N)=C\c1ccccn1,"[96.0597052289556, 100.461680864006, None, None, None, None, None, None, None, None, 87.774076393008, None, None, 86.9796499990162, None, 106.990912009001, 109.766384315985, 109.896906188012, 112.552524276013, 104.945232668994]"
C#C[C@](C)(CC)OO,"[None, None, None, None, 91.8120968080145, None, 46.3220868710091, None, 102.102616899037, None, None, None, None, None, None, None, None]"
CC#CCC[C@H](N)CCC,"[125.009205434988, None, 123.061417498983, 77.4885763739731, None, None, None, 87.224378508969, 87.9598190570027, 90.0494240270061, None, None, 87.3793732320057, None, 98.6318646200247, None, None, 99.0868086450175, None, 96.7129420980185, None, None, None, 100.303548596013, None, None]"
OCCC/C=C\CCCO,"[99.5505377959882, None, 79.0479362389954, 102.866922860997, None, None, None, None, None, 102.917751090012, 92.1346364340206, None, 97.3730815659926, None, 82.7609069920022, None, 105.954894650013, None, None, None, None, None, None, None, None]"
CCCCCC/C=C/OC,"[89.2336623269968, 87.5293478829838, 87.5500556799315, 87.8970681569471, 74.029119257004, None, None, 100.65746367194, 62.5915127139886, 100.105255752014, None, None, 97.0612095929952, None, 97.280210234013, None, 96.6796841209954, None, 97.4697179519983, None, 84.516049664994, None, 107.609635883008, 108.377079389997, None, None, None]"
CN1CC(C)(C)OC1=O,"[93.3287860610019, None, None, None, None, None, None, None, None, 93.3664366010138, None, None, None, None, None, None, None, None, None, None]"
NNC(=O)c1ccon1,"[None, 87.2639115760119, None, 108.237772392028, None, None, None, None, None, 83.5710211110257, None, 84.0366327890273, 122.016615014017, 118.213910474023]"
Cc1cc(C(=O)NN)no1,"[113.795619604978, None, None, 108.012496660954, None, 87.0336157729513, None, None, None, None, 90.3060752079645, None, None, 121.702233004991, 84.2656735739841, 83.3112323849682, None]"
CN1CCN=C1CCO,"[77.3875474250498, None, None, None, None, 108.497561118014, 83.8038269500444, 99.9590461550269, None, 90.1937510970341, None, None, 89.7011565319936, None, 84.868709723031, None, 92.629741035019, None, 94.4959528010157, None, 109.923889075015]"
CCCCC1(C(C)=O)CC1,"[89.224877201019, 87.8500049819946, 84.9835438699908, None, 91.6144314729785, 83.4285765680287, None, None, None, None, 99.6270938940446, None, None, 97.1490608530231, None, 97.1333731280271, None, 95.2533561640296, None, 94.4972078190125, None, None, None, None, None, None]"
CCCCC1([C@H](C)N)CC1,"[88.9512832769964, 86.0760370389791, 84.3579173970008, 94.0661091359951, None, None, None, None, None, None, 99.977871425015, None, None, 96.884252055014, None, 95.6286065460096, None, None, None, None, 101.292502780013, None, None, 100.241425205027, None, None, None, None, None]"
CCO/C=C/CCOCC,"[89.9860456180234, 65.5345299239776, 100.867679187016, None, 105.700125996014, 72.2363260440003, 86.3841439579859, 86.9984752690043, 87.376235686978, 101.414239526027, None, None, 96.1299862370278, None, 108.340683868017, 108.341311377016, 85.8162483130286, None, 94.1821983010231, None, 93.6092825840428, None, 101.29375779801, None, None]"
CC(C)(CN)[C@H](O)C(=O)O,"[84.0692632569806, None, 82.2162291799506, 90.9624496219838, None, None, None, None, 110.98124173995, None, None, None, None, None, None, 93.3331786239908, None, 98.9111061249618, None, None, 107.39691033201, 108.787470275995]"
CCOC(C)(C)CC1CC1,"[86.306332842004, 85.0506873329639, 84.7155975269539, 85.1667764980275, None, None, 96.7292573319773, None, None, None, 101.279952600045, None, None, 92.7050421150072, None, None, None, None, None, None, None, 95.9756190230252, None, None, None, None, None, None]"
C=c1oc(=O)oc1=C,"[None, None, None, None, None, None, None, None, 113.840172744008, None, None, None]"
CO[C@@H]1CC[C@H](C)CC1=O,"[83.5998865249885, None, None, None, None, None, None, None, None, None, 95.4711017870149, None, None, None, 98.5917040440191, None, 98.3545056420116, None, None, 100.744059914007, None, None, 90.7892571380287, None]"
CO[C@@H]1CC[C@H](C)C[C@@H]1O,"[84.2920289520245, None, None, None, None, None, None, None, None, None, 95.0437681580237, None, None, None, 97.3316659720258, None, 98.1279748930485, None, None, 100.565847358029, None, None, 98.5666036840468, None, None, 103.844581883026]"
CCN(CCO)CC1CC1,"[81.4312154210064, 77.5525822919899, 80.5514478030161, 80.1027788680074, 97.1308630919977, None, 89.4871759629988, None, None, None, 99.1658747789963, None, None, 91.0841863679261, None, 95.0318454870181, None, 91.7480908899264, None, 104.497191242983, 91.11367929103, None, 104.362276808039, None, None, None, None]"
NC1=NCNC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 106.370933116997, 103.153066965024]"
NCCNc1cccnc1,"[None, None, 79.0071481539914, 103.335672084027, None, None, None, None, None, None, 99.4840218420134, None, 92.3097114450422, None, 89.4884309810313, None, 91.3766055620439, 111.198987363042, 111.540352259036, 106.887373024013, 104.930172453032]"
NC[C@H](N)C1CC1,"[88.3156166599962, None, None, None, None, None, None, 99.4331936130347, None, 90.8645582180169, None, None, 99.1250866940279, None, 105.375703843013, None, None, None, None]"
O=C1NCCN1C1CC1,"[None, None, None, None, None, 99.5335950529239, None, None, None, None, 103.901057693026, None, None, None, None, 100.859521570001, None, None, None, None]"
C#CC(C)(C)C#C,"[None, 106.843447394017, 68.4687620080243, None, None, None, 131.62252278602, 102.722595791005, None, None, None, None, None, None]"
CCCCCC=N,"[89.1903642059992, 87.4967174149948, 88.2861237369636, 78.5057684629732, 92.6692741019905, None, 99.843584499033, None, None, 96.9664557340204, None, 97.2337745679519, None, 97.1622385420255, None, 87.1170744700259, None, 94.1401551980222, 88.4693563650004]"
C=C1OC(=O)[C@]2(C)C[C@]12C,"[None, None, None, None, None, None, None, None, None, None, None, 113.279179698033, None, 98.147427672035, None, None, 108.435437727028, None, 97.8706962030203, None, None]"
C/C=C/C/C=C/CCC=O,"[101.599354680988, None, 85.9906958150162, 85.9618304010177, None, 99.8059339590211, 68.2880394160169, 84.5875856909917, None, 86.87924855902, None, None, 107.044250274009, 107.330394378036, 74.110695427012, None, 107.299646437006, 106.651429640038, 84.340974654008, None, 89.0686274600211, None, None]"
Cn1ccc(C=O)c1CO,"[84.7695633010316, None, None, None, 109.392388952002, None, None, 109.975972322026, 83.3043297860213, None, 94.2443216920089, None, None, 118.195712713033, 118.188810114015, 90.198143660023, 72.2570338410193, None, 109.10247979402]"
CCOC(=O)OCCCO,"[94.7783318510518, 97.8311631359775, 107.506724407018, None, 106.136244751054, 97.3348035169465, 93.3683191279734, 91.088578931022, 99.0529231590317, 105.755346788017, None, None, 103.051410507067, None, 100.732764752071, None, 102.222471118019, None, 97.2023991179241, None, None]"
CN(C)/N=C/C=O,"[None, None, 67.2495120209993, None, 91.4581817320163, None, 89.409992355944, None, None, None, None, None, 104.624575570019, None]"
CCCCN(N)N=O,"[91.067871134003, 88.9192803179345, 80.4918344480239, 71.4845702620078, 56.2436316700355, 33.4543873170018, None, 99.7337704240249, None, None, 98.7416786950328, None, 97.9503898460331, None, 89.0203092670361, None, 82.3197681650102, None]"
NN(CCO)N=O,"[56.9771896910382, 73.1041709910207, 79.6779552750456, 97.6404003999597, 32.7302419309752, None, 82.0668820380423, None, 90.6813255900158, None, 93.2873704670351, None, 107.577632924018]"
CCCCOCCN=C=O,"[88.8703346159867, 88.6550990289951, 86.775709573996, 87.3768631959764, 89.7544947970017, 81.222882433033, 95.4309412110449, None, None, 100.303548596013, None, None, 96.658976324012, None, 97.8631660950393, None, 93.958805097052, None, 96.7731829620447, None, 93.9575500790195, None]"
CCCN(N)N=O,"[90.6988958419715, 80.2979341670141, 71.6558802190033, 56.2473967240259, 33.4550148260002, None, 102.017275675038, None, None, 98.2296313509345, None, 89.4231700450178, None, 82.3611837590127, None]"
C1CC12CNC1(CC1)CN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.7250018740404, None, 89.589459930026, None, None, None, None, None, None, None]"
O=C1CN[C@H](C(=O)O)N1,"[None, None, None, None, None, None, None, None, None, 83.7435860860181, None, 93.6356379620119, None, None, 108.431045164003]"
C#CCCC#CC#CCO,"[None, 125.779158978006, 64.4865898939838, 123.596682675987, None, 162.862430842013, None, None, 78.7963051299887, None, 89.6685260640047, None, 86.1205901780093, None, None, None, 104.417497600006]"
CO[C@@H]1CCCC[C@@H]1C=O,"[85.1397936109886, None, None, None, None, None, None, None, None, None, 95.0236878700387, None, None, None, 97.8192404650432, None, 97.3354310260163, None, 97.5732569370222, None, 98.1129146770508, None, None, 87.4847947440249]"
C/C=C1/C[C@H](C)OC1=O,"[102.472847208994, None, None, None, None, None, None, None, None, 83.9613317090034, None, None, 105.004218515023, 82.7433367400109, None, None, 102.036728454025, None, None]"
C[C@@H]1C/C(=C\O)C(=O)O1,"[None, None, None, None, 113.938064148011, None, None, None, None, 102.039865999017, None, None, None, 82.6812133490251, None, 109.729988794005, 83.291152097019]"
O=C1N[C@@H]2CNC(=O)N2N1,"[None, None, None, None, None, None, None, None, None, None, None, 106.168875219043, None, 93.3996945780369, None, 106.871685299052, 87.2739517200222]"
COCC1(C)COCOC1,"[84.3497597800214, 86.0270913369956, 87.0781689119101, 90.5947293480205, None, None, None, None, None, None, None, None, None, 93.3865168890345, None, 101.032714054027, None, None, None, None, 94.7375437660478, None, None, None]"
COCOCCOC(C)=O,"[85.0751601841518, 89.1552237019809, 90.0801719681425, 85.5583421141447, 85.9348475141215, 94.0999946221236, 103.127339096089, 95.8639224210932, None, 95.8896502900996, None, None, 95.6932399730961, None, 97.3806116741162, None, 96.9338252662455, None, 97.2808377430114, None, None]"
O=C(O)NC[C@H](O)C(=O)O,"[None, 117.467174763982, 107.389380224029, None, None, None, None, None, 114.362887741044, 123.106598147012, 111.545999840022, 94.5737639170689, None, None, 108.692088908022, None]"
C/C(O)=C\CO,"[101.431182268984, 109.42752945602, None, 97.9805102780284, 80.0588532380113, 89.9157646100225, None, None, None, 108.702129052032, None, None, 103.795636181043]"
CC1(C)CO[C@]2(C)ON12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7907532140003, None, 101.344586027024, None, None]"
CCN1C[C@@H]1C1=NCCO1,"[86.7656694299857, 79.4489144899818, None, None, None, None, None, None, None, None, None, 101.022673910017, None, None, 93.565356954011, None, 105.149800603012, None, None, 85.6085428340179, None, 93.9701002590235, None]"
C1=C2CCC[C@@H]2CCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 105.651180294031, 84.4344734950216, None, 97.7809624160329, None, 97.8110828480281, None, None, 97.1572184700382, None, 97.003478765034, None, 97.4885432220221, None, 83.6413021190266, None]"
C1=C2CCCCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 112.086912598047, 83.2139684900355, None, 95.573385754042, None, 96.128731219031, None, 96.2234850780414, None, 94.9289340110282, None, None, 96.2799608880415, None, 83.8985808090191, None]"
CC(C)[C@@H]1CC=C(O)CC1,"[86.3653186879621, None, None, None, None, None, 111.726722431994, None, None, None, None, None, None, 94.3579008210075, None, None, None, None, 83.085956654002, None, 109.356620939021, 80.4730091780001, 86.1118050519958, None, 97.0725047550024, None]"
OCC/N=N/CCO,"[96.7298848410113, 75.2866472930036, 54.8417765640078, None, None, None, None, 102.734518462011, 93.8013003380217, None, 83.0501886410209, None, None, None, None, None, None]"
N#CCCN1CC=CCC1,"[None, None, 74.5010060250253, 81.590602707032, None, None, None, None, None, None, 91.1883528620198, None, 90.4573048770107, None, 76.5127998790112, None, 109.75257911802, 108.768017497009, 85.2069370739975, None, 91.5855660590157, None]"
C[C@H]1CC[C@@H](C)N1N,"[None, None, None, None, None, None, 62.0123219070242, None, 96.7499651289963, None, None, None, 92.6316235620142, None, 92.6184458730118, None, None, 96.7694179080185, None, None, 75.5150605689977, None]"
CCO[C@@H]1CC(=O)NC1=O,"[88.6343912320117, 88.2710635210016, None, None, None, None, None, None, None, None, 101.613787387987, None, None, 94.3472331679988, None, None, 95.7647759989868, None, None]"
CCOc1cncc(O)c1,"[89.3943046310193, 70.1988043209724, 102.58956388302, None, None, None, None, 112.77591748002, None, None, 101.615669915053, None, None, 95.0632209369746, None, 105.417119437015, 105.845708084003, 89.6208353800181, 113.808169785018]"
COc1nnccc1C,"[76.2134780860178, 106.303789653988, None, None, None, None, None, 106.421761346011, None, None, None, None, 108.348213975998, 111.353982086007, 90.025578684995, None, None]"
COc1cc(C)cnn1,"[76.6207314269883, 106.073493850999, None, None, 104.302035944012, None, None, None, None, 97.9572924450157, None, None, 112.810430475004, 91.0503008819047, None, None, 107.941588143991]"
C=CC(C)(C)CCC(C)=O,"[None, 96.3841273819926, 72.8989755480037, None, 71.2787473100281, 83.7034255099768, 82.9767700880279, 85.5018663040019, None, 108.603610139031, None, 105.784839711014, None, None, None, None, None, None, 97.7740598170146, None, 88.9512832770321, None, 95.0682410090332, None, None]"
C/C(=C\O)C(=O)C(C)C,"[96.648308671039, None, 110.062568564022, None, None, None, 78.6632732220035, None, 87.0568336060353, None, None, 106.475099611019, 80.5119147360446, 88.4423734780328, None, None, None, None, None, None]"
CC(C)CC(=O)/C=C/O,"[88.096616019014, None, 81.1061657590067, None, None, 98.6318646199891, None, 112.264497645027, None, None, None, 94.7331512030232, None, None, None, None, None, 106.465059467009, 107.997436445028, 85.3556567070144]"
NCC/C=C/CCCN,"[86.8234002580183, 67.1798585220325, 99.7325154059924, None, 99.4658240810237, 74.0843400490072, 81.263043009003, 86.4155194080137, 97.9491348280363, None, 90.4987204710132, None, 83.8985808090191, None, 106.415486256027, 106.286846911031, 83.7241333070315, None, 97.4157521780275, None, 90.149825467038, None, 97.967332589026, None]"
CCC1=NN(C)CCN1C,"[76.052835782031, 97.8424582980203, None, None, 71.5197107659904, None, None, None, 62.6216331459839, None, 99.4419787390126, None, None, 85.8200133670191, None, 92.0599628630307, None, None, 89.6528383390086, None, 89.9816530550345, None, 89.2775879570286, None, None]"
CC1=NNCCN1N,"[101.270539964997, None, None, None, None, None, 47.700724144024, None, 86.4293246060145, None, None, 83.4950925220391, 89.7256293830389, None, 89.4162674460352, None, 76.4080058760261, None]"
CC1=NN(C)CCN1C,"[100.184321886064, None, None, 71.4029940920354, None, None, None, 62.9918634560123, None, 87.5644883870377, None, None, 91.9827792560473, None, None, 89.3792444150217, None, 89.863681363047, None, 89.0033665240432, None, None]"
CN1C=NN(C)CC1,"[64.2625691810143, None, None, None, 72.1095692260349, None, None, None, 89.8906642500502, None, None, 107.055545436052, 92.07439557003, None, None, 89.3905395770288, None, 89.4194049910273, None]"
CNCCCCCCCN,"[82.675565767968, 82.7652995550268, 80.477401740989, 87.6893626780078, 87.6636348090014, 87.6084140169982, 87.7527410869905, 80.9524260540025, 86.4832903800209, 91.3590353100169, None, None, 93.1173155280007, 90.1906135520063, None, 97.4126146329998, None, 97.1722786860002, None, 97.2783277070178, None, 96.5171592900134, None, 97.3253908819703, None, 90.4158892830083, None, 98.2497116389908, None]"
CNCCCCCCC#N,"[81.5629923110304, 82.8719760850072, 80.9367383290064, 87.3486252910477, 88.4354708790146, 90.0331087930473, 83.3859059559937, None, None, 91.5021073620124, None, None, 91.9087331939132, 90.1611206290094, None, 95.4183910310409, None, 93.3105883000478, None, 93.4084797040147, None, 95.989424221026, None, 92.2588832160279, None]"
C[C@@H]1CCC(C)(C)C(=O)O1,"[None, None, None, None, 76.5868459409669, None, None, None, None, None, 101.847220736004, None, None, None, 97.0988601330072, None, 96.4795087500014, None, None, None, None, None, None, None]"
CCCOC(=N)CCO,"[90.1360202690015, 87.8311797119708, 81.7487349749895, 104.651558456986, None, 100.447248157007, 81.2812407699927, 95.0575733559888, None, None, None, 98.0194158360015, None, 96.1952471729701, None, 96.270548252994, 92.9460055710409, None, 93.3877719070313, None, 103.235898152993]"
COC(=O)/C=C/CCO,"[94.1796882648867, None, None, 106.063453706988, None, 103.572242977, 71.5153182030372, 96.671526504016, 97.8048077580083, None, None, 112.252574974021, 108.185689145016, 83.3840234290342, None, 93.8891515980496, None, 103.980123827005]"
CCC[C@H](O)[C@H](O)CC,"[88.1072836720228, 86.4770152900011, None, None, None, None, None, 88.2133326930404, 100.013639438032, None, None, 95.7980339760455, None, None, None, None, 103.26978363905, None, 103.30617916103, 95.8745900740306, None, 99.1087714600334, None, None]"
CC1(C)CC=C(C(=O)O)O1,"[None, None, None, None, None, None, None, 110.680664928995, None, None, None, None, None, None, None, None, 76.1733175100122, None, None, 112.527423916041]"
COC(=O)CCC[C@H](C)O,"[90.7108185130127, 101.012633766006, None, 94.5624687549904, 84.6183336319854, 89.4601930759956, None, None, None, 96.0270747610023, None, None, 88.4668463290067, None, 94.4513996620211, None, 95.4472564450037, None, None, 98.8000370320282, None, None, 103.950630904008]"
CCC/C=C(/C)CO,"[89.7381795630072, 72.8964655120101, 98.3112075210139, None, 98.6688876510026, 93.7743174510185, 81.3860347730135, 99.4520188830229, None, None, 96.7424350210153, None, 82.9993604120423, None, 105.774172058041, 86.8102225690159, None, None, 81.724889633014, None, 103.760495677024]"
C1=CC1C1C=C1,"[None, None, 91.1180718540011, None, None, None, None, None, None, 99.1884651030106, None, None, None]"
CC1(C)CCNC(=O)CC1,"[85.5903450729925, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.469339789007, None, 90.5577063170069, None, 106.017018040999, 93.9663352049974, None, 96.8980572530148, None]"
CC1(C)CCCNC(=O)C1,"[85.5972476719751, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6636182330081, None, 97.3486087150187, None, 92.0348625029871, None, 108.190709217004, 96.1431639259945, None]"
CO[C@@H]1OCCOC1(C)C,"[82.8876638099676, None, None, None, None, None, None, 85.9568103289947, None, None, 96.270548252994, None, None, None, 95.6298615640064, None, 94.4382219730187, None, None, None, None, None, None, None]"
COC(=O)CCOC(C)C,"[93.4906833830212, 101.530956200018, None, 94.6553400870056, 82.0348790789805, 85.976263108017, 87.0631086960195, 85.7804803000119, None, 98.2503391480249, None, None, 93.4266774650044, None, 93.5534342830411, None, 93.2453273640343, None, None, None, None, None, None]"
C#CCCCOC=C,"[None, 124.360988637984, 79.0529563109828, 89.706176603981, 67.6473527269936, 101.301915415025, None, 130.705732137016, 87.9660941470225, None, None, None, 95.8683149840108, None, 108.581647324015, 115.708894545998, None]"
CO[C@]1(C)C[C@H](O)CCO1,"[85.3650693420263, None, None, None, None, None, None, None, None, None, 95.4227835940298, None, None, 101.357763716027, None, None, 100.924782506014, None, None, 110.30980711004, 99.7940112880155, None, 95.3374423700313, None]"
CO[C@@H]1COCC(C)(C)O1,"[84.1018937250409, None, None, None, None, None, 86.1701633890268, None, None, None, 96.4086002330378, None, None, None, 94.9314440470219, None, 96.4155028320204, None, None, None, None, None, None, None]"
C[C@@H]1OCC(=O)C1(C)C,"[None, None, None, None, None, None, 77.817391089999, None, None, 100.887759475001, None, None, None, 80.7848811510331, None, None, None, None, None, None, None]"
C=CC[C@](C)(O)COCC,"[None, 100.742804896046, None, None, None, None, 87.0631086959838, 85.8043256419873, 87.9108733549836, 109.347835813043, None, 105.572741669015, 85.7095717830125, None, 101.430554760021, None, None, 104.906327111021, 95.4566690800156, None, 94.0284585960189, None, 101.380981549039, None, None]"
C#CC[C@](C)(O)COCC,"[None, 126.271753543011, None, None, None, None, 87.4521642760003, 87.2921494809763, 88.0840658389744, 131.687156213, 89.7934003550104, None, 101.669635689024, None, None, 105.134740387015, 95.6643745590263, None, 94.1533328870246, None, 101.395414256003, None, None]"
CCCCO[C@H](C)OO,"[88.9412431330217, 88.5139095040306, 85.9925783420471, 84.5850756550337, None, None, None, 42.776661021043, 100.296018488068, None, None, 96.7236097510629, None, 98.2026484640383, None, 92.8638018920701, None, None, 102.06496635906, None, None, None]"
O=C1C[C@H]2CCCC[C@@]12O,"[None, None, None, None, None, None, None, None, None, None, None, 93.9901805470085, None, None, 96.4700961150252, None, 95.9549112260061, None, 97.48540567703, None, 96.1105334580056, None, None]"
O=C1CCC[C@@H]2C[C@]12O,"[None, None, None, None, None, None, None, None, None, None, 93.5910848230174, None, 95.2590037450153, None, 95.3412074239861, None, None, 105.672515600012, None, 97.7351542590058]"
COC(OC)C(C)(C)C,"[None, 87.8820079409851, None, None, 83.5233304270035, 86.7713170110071, None, None, None, None, None, 95.9040829970631, None, None, None, 101.297522852036, None, None, None, None, None, None, None, None]"
CCC/N=C(\CCC)NO,"[89.9182746459805, 75.9825547739945, 82.5563390579837, None, 96.3897749629783, 82.5350037519662, 88.8678245799931, 77.7533851720179, 61.5285124679972, 99.4695891350142, None, None, 98.9412265570284, None, 85.0751601840091, None, 91.8930454690241, None, 96.2856084690273, None, 100.104000734018, None, None, 77.4854388290167, 71.2756097650003]"
CCC/N=C(\CC)NO,"[89.8774865609765, 76.1149591729812, 82.5983821609845, None, 95.8570198219679, 83.9757644159669, 78.2679425519672, 61.4576039509979, 99.4564114460118, None, None, 98.9600518270165, None, 85.0964954900266, None, 91.0760287510181, None, 99.4783742610277, None, None, 77.4986165180191, 71.323927958021]"
CCC/N=C(\C)NO,"[90.4196543369988, 76.0509532548931, 82.8675835219826, None, 98.4272966859705, 78.6287602270193, 61.0177201420027, 99.6440366370018, None, None, 98.4975776940071, None, 85.1617564260045, None, 95.7158302970034, None, None, 77.581447706024, 71.856055590033]"
CCCn1c(C)noc1=O,"[90.1322552149753, 84.4100006439764, None, None, 113.405936515999, None, None, None, None, None, 99.237410804994, None, None, 96.8547591320171, None, 94.6095319300143, None, 91.5378753749934, None, None]"
CCCc1noc(=O)n1C,"[89.2675478130183, 78.6959036899925, 112.132093246005, None, None, None, None, None, 84.0473004420003, None, 100.540746998021, None, None, 96.1444189440271, None, 87.8493774730319, None, 94.5009728730387, None, None]"
CCC/C(=N\C)NO,"[89.3177485329629, None, 96.3602820399814, None, 81.9012196619969, 77.9428928900032, 61.5667905169719, 100.187459430985, None, None, 96.8440914790084, None, 91.8698276360114, None, 86.4707402000169, None, None, 77.538777093989, 71.3546758990147]"
CCCC/C(=N\CC)NO,"[89.6697810820015, 87.3994535199907, None, 96.3220039909711, None, 82.018563844986, None, 77.9315977280317, 61.4921169460178, 97.7991601770226, None, None, 97.2262444600423, None, 96.5353570510388, None, 91.5711333520165, None, 84.2386906870165, None, 100.316726285016, None, None, 77.683104164017, 71.3609509890345]"
CCC/C(=N\CC)NO,"[89.0165442129743, None, 96.3307891169845, None, 81.7819929519769, 77.1817244730344, 77.8832795349753, 61.4425437350003, 100.456660792019, None, None, 96.4606834800133, None, 91.7794663400255, None, 84.3227768930182, None, 100.287233362019, None, None, 77.6285108810122, 71.2994551070114]"
CC/C(=N\C)NO,"[None, 95.8764726009902, None, 81.9922084670169, 78.1932689809774, 61.5598879179894, 99.9772439160166, None, None, None, None, 86.6520903010228, None, None, 77.5419146390168, 71.4055041280291]"
CCCC/N=C(\C)NO,"[88.6852194609547, 88.6306261779856, 76.235440900891, 82.6868609299752, None, 98.3915286729895, 78.6162100469797, 60.9486941519987, 100.048779942014, None, None, 96.1525765610065, None, 99.0146451099857, None, 84.8919275560081, None, 95.6888474099645, None, None, 77.5023815720096, 71.8359753020123]"
NCCC1(CO)OCCO1,"[85.2213697809967, 82.8368355810246, 87.3429777099906, 83.9161510610104, 97.3824942010401, None, None, None, None, None, 95.4654542060291, None, 89.2669203040556, None, 96.4851563310228, None, 93.1273556720111, None, 104.227362373023, None, None, None, None]"
CCn1c(C)noc1=O,"[85.9279449149963, None, None, 113.862135559024, None, None, None, None, None, 100.819988503029, None, None, None, None, 91.9664640219815, None, None]"
CCc1noc(=O)n1CC,"[80.4008456429326, 111.466306196973, None, None, None, None, None, 84.4796541429789, 85.8024431149921, None, 99.977871424908, None, None, 87.4628319290447, None, 94.2211038589962, None, 100.849481426026, None, None]"
CCc1noc(=O)n1C,"[80.1824725109846, 111.645146261986, None, None, None, None, None, 84.1822148770164, None, 99.9239056510086, None, None, 87.1773153340165, None, 94.6747928660278, None, None]"
Cc1noc(=O)n1C,"[114.016502772991, None, None, None, None, None, None, None, 91.7236180390239, None, None, 94.7758218150225, None, None]"
CCCC/N=C(\CC)NO,"[88.5509325349728, 88.1417966669713, 76.3527850839871, 82.4709978339851, None, 95.8745900739949, 84.0021197939717, 78.3382235600038, 61.4463087889908, 100.066350194006, None, None, 96.5767726450055, None, 99.1445394730145, None, 84.6810845320053, None, 90.8645582180169, None, 99.4771192429952, None, None, 77.4515533429952, 71.3025926520035]"
CC/N=C(\CC)NO,"[77.340484250026, 81.8503914329825, None, 95.824389353979, None, 78.1863663819948, 61.4042656859899, 100.272800655019, None, None, 84.1922550210267, None, None, None, 99.6534492720137, None, None, 77.629765899009, 71.2969450710178]"
N#C[C@H](N)c1ccco1,"[None, None, None, None, None, None, None, None, None, None, 101.861025934005, None, 119.544229554017, 118.597318473018, 118.248423469007]"
OCC1=COC=CC=C1,"[82.9937128309852, None, None, None, None, None, None, None, None, 103.773673366027, 83.0978793250075, None, 106.279316803014, 106.900550713015, 109.133855244012, 107.639128806005, None]"
C=Nc1ccc(O)cc1,"[None, 89.8216382600105, None, None, None, 112.861886213017, None, None, None, 95.9423610460021, None, 110.676272366006, 111.807671093003, None, None, None]"
N[C@@H]1CNC1=O,"[None, None, None, None, None, None, 98.25849676504, None, None, 96.8823695280187, None, None]"
O=C1CN2CCN=C2NN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 91.1274844889952, None, 86.7832396820127, None, 74.2631801140194, 78.2020541069909]"
O=NN1CCCNC1=O,"[None, 48.1952012359884, None, None, None, None, None, None, None, 90.7233686930167, None, 99.541752670046, None, 91.0427707740307, None, 109.22986412102]"
C1CC1[C@@H]1OC[C@H]1C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.757229315012, None, 94.4156316490044, None, None, 104.872441624999, None, None, None, None]"
O=C1CCCOCC1,"[None, None, None, None, None, None, None, None, 89.3704592890082, None, 97.3272734090012, None, 94.8724582009925, None, 94.3183677540003, None, 91.5529355909911, None]"
O=C1CO[C@H](O)[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 81.1551114610258, None, None, 106.041490892008, None, None]"
C[C@@H]1O[C@H](O)[C@@H]2O[C@@H]2C1=O,"[None, None, None, None, None, None, None, None, None, None, None, 101.909971636024, None, None, None, None, 106.298142073002, None, None]"
C/N=N/[C@H](C)NC,"[50.6613116060042, None, None, None, None, 84.6917521849784, 88.0621030240298, None, None, None, 101.841573155018, None, None, 97.1591009970334, 92.1948772980111, None, None]"
CCCCNC/N=N/C,"[89.252487596985, 87.5356229729323, 81.1965270549926, 83.6406746099926, None, None, None, 50.7774007710322, 100.184949395027, None, None, 97.0279516160079, None, 97.4082220700109, None, 91.2799691760382, None, 95.6104087850198, 70.1793515420215, None, 87.0825614750417, None, None]"
C/N=N/[C@H](NC)C(C)C,"[50.304258985014, None, None, None, 83.8841481019842, None, 87.8606726350033, None, 88.2327854720269, None, None, None, 96.3471043510147, 94.072384226015, None, None, 95.948636136022, None, None, None, None, None, None]"
CCCNC/N=N/C,"[89.3051983529232, 80.9925866299724, 83.8019444230134, None, None, None, 50.78618589701, 100.19185199401, None, None, 97.1634935600223, None, 91.5410129200212, None, None, 70.1166006420016, None, 87.0129079760036, None, None]"
C=CC#CN[C@H](C)/N=N/C,"[None, 118.552765333988, None, 119.489008761978, None, None, None, None, 55.8332407839658, 111.36715977501, None, None, 82.2990603679912, None, 102.567601068004, None, None, 88.6055258180133, None, None]"
C/N=N/CNC,"[50.9029025710007, None, None, None, 83.5860813269877, 87.0555785880028, None, None, 70.5200889290173, None, 95.6750422119993, 91.9200283559917, None, None]"
CCCN[C@H](C)/N=N/C,"[89.4055997930265, 81.2937909499967, 84.9747587440129, None, None, None, None, 50.7384952129877, 100.216952354018, None, None, 97.264522509017, None, 91.149447304011, None, 97.1352556550223, None, 101.84094564602, None, None, 88.1279914690418, None, None]"
C=CC#CNC/N=N/C,"[None, 118.941820913969, None, 118.685797242009, None, None, None, 56.7669741759983, 111.309428947013, None, None, 82.2909027510118, None, None, 88.7743257390151, None, None]"
CCCCCN1CCC1=O,"[89.2110720029825, 86.9532946209757, 88.9619509299695, 81.0409048229931, 96.9677107519816, None, None, None, None, None, 99.8222491930156, None, None, 96.9946936390205, None, 97.0323441789968, None, 96.9884185490363, None, 90.0776619319705, None, 96.0766479720198, None, 99.9866565509928, None]"
Cc1ccc2cc1-2,"[None, None, None, None, None, None, None, None, 89.7689275040009, None, None, 109.914476440003, None, 93.6638758670119]"
CC(C)(C)c1ccc2cc1-2,"[76.1783375820352, None, None, None, None, None, None, None, None, None, None, 101.185826250033, None, None, None, None, None, None, None, None, 109.231119139016, None, 93.6362654710103]"
CC(=O)C1=CCN=N1,"[None, None, 103.011877439988, None, None, None, None, None, 93.9017017780179, None, None, 118.779296083022, 81.4613358530017, None]"
C=C[C@@H]1C[C@H](CC)OC1=O,"[None, None, None, None, None, 91.1776852090111, None, None, None, None, 109.139502825034, None, 107.098843557014, None, 97.9723526610134, None, None, 98.342582971006, None, 100.238287660035, None, None]"
C/C=C1\C[C@H](CC)OC1=O,"[103.871564770029, None, None, None, None, 91.3922932870043, None, None, None, None, 83.9494090379978, None, None, 108.663223494024, 82.7295315420101, None, None, 98.5848014450009, None, 100.536981943995, None, None]"
C[C@]12CCCC[C@]1(CO)O2,"[None, None, None, None, None, None, None, None, None, None, None, 95.3405799149877, None, None, None, None, 95.3048119020067, None, 92.5481648650109, None, 97.4295573759927, None, None, None, 106.09733919301]"
C=C[C@]1(C)C[C@H](C)OC1=O,"[None, None, None, None, None, None, None, None, None, None, 108.853986230041, None, 106.78571656602, 100.727744680048, None, None, 97.804807758044, None, None, 101.847220736039, None, None]"
C=C(C1CC1)C1(O)CC1,"[None, 105.843825557008, None, None, 100.558317250012, 91.9457562249981, None, None, None, None, 109.707398470027, None, 94.1420377250175, None, None, None, None, 91.227885929027, None, None, None, None]"
C/C=C/CC[C@@H]1C[C@@H]1O,"[103.191972523033, None, 101.926914379017, 72.8167718689973, None, None, None, None, None, 86.017051193021, None, None, 106.743673463019, 105.66561300103, 84.8818874120334, None, 95.5991136230127, None, None, 109.34281574102, None, None, 91.6640046840317]"
CCC(CC)=C1CC1,"[76.0716610519835, 94.4219067389886, None, None, None, None, None, None, 99.5599504310001, None, None, 84.782113481, None, None, None, None, None, None, 96.3514969140036, None, None, None]"
C=CC(=O)/C(=C\C)CC,"[None, None, None, None, None, 97.1591009969978, None, 76.3559226290149, 110.098336577003, None, 104.310193560992, 100.953647920013, 83.7398210319919, None, None, 85.9285724239947, None, 100.472976026013, None, None]"
C=CC(=O)C(=C)C1CC1,"[None, 94.6120419659723, None, None, None, None, None, None, None, 110.059431018994, None, 103.264763566992, 107.607753356013, None, 93.038249394022, None, None, None, None]"
C=CC(=O)C1=CCCC1,"[None, None, None, None, None, None, None, None, None, 110.20062054403, None, 104.558687125007, 110.931041020005, 77.9761508670262, None, 95.2765739970066, None, 86.3791238859986, None]"
C=CC(=O)C1=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 110.162970004018, None, 103.785596037032, 105.355623555028, 79.1414350800091, None, 97.432067412022, None, 97.2783277070178, None, 85.6273681040418, None]"
C=C(C(=O)CCO)C1CC1,"[None, 93.7272542760303, None, 87.3818832679994, 82.7201189069982, 97.7301341869828, None, None, None, None, 108.340683868017, None, 92.7941483929963, None, 93.6877212090231, None, 108.728484430001, 92.7527327990295, None, None, None, None]"
C/C=C(\CC)C(=O)CCO,"[100.644285982973, None, None, None, 96.8604067130028, None, None, 84.351642306981, 98.1003644969755, 82.9491596919906, None, None, 104.229872409016, 89.4206600089884, None, 101.306935487012, None, None, 94.5881966239968, None, 93.8897791070123, None, 108.652555841015]"
CO[C@@H]1CCC(=O)[C@@H](C)C1,"[85.3111035680198, None, None, None, None, None, None, None, None, None, 94.9069711960124, None, None, None, 97.4333224300188, None, 90.4855427820108, None, None, 100.624833204022, None, None, 97.3530012779719, None]"
C=C[C@@H]1N[C@H]1CC,"[None, None, None, None, None, 87.2432037790285, None, 108.719071795025, None, 105.914734074007, None, 94.7011482440326, None, 95.4014482880124, None, 100.211304773032, None, None]"
CCCCC1=COCCC1,"[89.592597475018, 87.7552511229841, 74.5185762770166, 102.331657684029, None, None, None, None, None, None, 100.513136602055, None, None, 96.6489361800374, None, 97.4634428620141, None, 85.5181815380321, None, 110.205013107019, 94.4018264509323, None, 99.0949662620326, None, 84.0322402259314, None]"
CCCC(C#N)(C#N)C#N,"[90.1203325440054, 94.3986889059759, 72.5180775850023, None, None, None, None, None, None, 100.887759475036, None, None, 96.9344527750299, None, 101.043381707, None]"
C#C[C@H](O)C#CC,"[None, None, None, None, None, None, 131.599304953007, None, 107.121433880992, None, None, None]"
C#C[C@H](O)C#CCCCC,"[None, None, None, None, None, None, None, None, 89.7350420179794, 131.581107192018, None, 107.116413809005, 88.1744271349959, None, 98.7812117620044, None, 97.4559127539975, None, 100.30480361401, None, None]"
C#C[C@H](O)C#CC(C)(C)C,"[None, None, None, None, None, None, 75.7397087910369, None, None, None, None, 107.112648755015, 101.680303342033, None, None, None, None, None, None, None, None]"
C/C=C/CCC(=O)COC,"[101.588687027979, None, 99.71933771699, 67.6479802359921, 83.3457453800238, None, None, 77.865709282984, 83.3689632129652, 86.8183801859953, None, None, 106.48890480902, 106.634486897009, 84.7294027249904, None, 88.8138588060223, None, 81.7550100650093, None, 95.2426885110208, None, None]"
C1=CCCCCN=1,"[None, None, None, None, None, None, None, 103.149929419996, 78.4593327970191, None, 96.8836245460156, None, 96.9495129910276, None, 84.0912260719965, None]"
C=CCC1=CC(=O)CC1,"[None, 85.7905204439152, 90.1479429399714, None, None, None, None, None, None, 109.723086194987, None, 106.832152232009, 74.7137315759876, None, 115.304151240986, 91.7575035250097, None, 84.3554073610072, None]"
CC/C(C)=C/CC(C)C,"[75.5025103889937, 95.3976832339505, 97.5531766489659, None, 99.5505377959882, 71.2153689009741, 88.2873787549604, None, 99.5141422740087, None, None, 85.2452151230078, None, 86.7368040159873, None, None, 105.814332634011, 83.3275476189984, None, 95.5620905919992, None, None, None, None, None, None]"
Cc1cc(O)c(N)c(=O)[nH]1,"[106.323242433046, None, None, None, None, 112.377449265063, None, None, None, None, 87.0938566370489, None, None, None, 71.1852484690501, 79.8072221290403, None, 90.1040173100466]"
O=C(C#CC1CC1)C1CC1,"[None, 114.398655753989, None, 135.166693617989, None, None, 92.6466837780119, None, None, None, None, 95.7290079860414, None, None, None, None, None, None, None, None, None]"
CC(=O)N[C@H](C)CN(C)C,"[89.0974928739839, None, 100.435952994964, None, None, None, 81.9131423330025, 78.9971080100168, None, 97.2733076350304, None, None, 109.93204669203, None, 102.399428656001, None, None, 94.4796375670212, None, 92.3009263190288, None, None, None, None, None]"
CN(C)C[C@H](CO)N(C)C,"[79.8630704300063, None, 79.2763495149895, None, None, 97.4565402629959, None, 78.7956776209903, None, 91.8102142810192, None, None, None, None, None, 90.781727030012, None, None, 91.4054709760067, None, 103.302414107039, 90.9266816090384, None, None, None, None, None]"
C1=CCC2=CCCCC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, 109.936439255019, 109.519145770003, 55.7679798479879, None, 108.328133688013, 74.4382551250054, None, 97.5701193919945, None, 80.2213780689934, None, 110.414601112989]"
C1=C[C@@H]2CCC=C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.749570390012, 107.794123529006, None, 97.1867113929994, None, 83.7460961220117, None, None, None, None, None, None, None, None]"
C1=CC2=CCC=CC2=CC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.128835172025, 110.022407988016, 109.777051969029, 58.8559516370032, None, None, None, None, None, None]"
C1=CC2=C(CC1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 109.207901306039, 109.534205986036, 77.2407103190282, None, 75.2835097480472, None, 77.6090581020256, None, 97.3850042370338, None, 97.3366860440488, None, 83.4543044370351, None]"
C1=C[C@@H]2CCCCC2=CC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.318093544003, 108.345076431006, None, 98.4423569020038, None, 97.5098785280039, None, 97.8895214730085, None, 87.000985304998, None, 108.540859239011, 74.7344393730067, None]"
C1=C2CCCC=C2OCC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.131345208019, 87.2124558379991, None, 98.0445161960095, None, 78.3721090460253, None, 110.835659651996, 94.2769521599979, None, 81.0352572420074, None]"
C1=C2CCCC=C2COC1,"[None, None, None, None, None, None, None, None, None, None, None, 110.242663646995, 86.6520903009871, None, 97.7784523800035, None, 80.3801378460206, None, 108.840808541003, 82.4515450549986, None, 74.7582847150178, None]"
C1=C2CCCC=C2CCO1,"[None, None, None, None, None, None, None, None, None, None, None, 109.824742653016, 86.1977737850284, None, 97.8192404650432, None, 79.346630523026, None, 108.943720017029, 87.971741728044, None, 94.4620673150299, None]"
O=C(O)C[C@@H]1C=CC[C@@H]1O,"[None, 111.498936664998, None, None, None, None, None, None, None, None, 109.103107303019, 92.0492952099863, None, None, 111.148159133992, 112.761484773021, 82.7358066319943, None, None, 106.032078256996]"
CC(C)(C)C(C)(C)OO,"[82.7910274240332, None, None, 78.6237401549963, 84.6321388300219, None, 69.886304839048, 43.0226445489213, 99.8128365580393, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@](C)(O)C(=O)OC,"[None, 101.928796905976, None, None, None, None, None, 101.345841044986, None, 109.485260284017, None, 106.677157509008, 86.4199119710026, None, 101.550408979004, None, None, 109.252454444998, 98.8558853329942, None, None]"
CCO[C@@H]1CCO1,"[88.5735228590227, 84.5750355109877, None, None, None, None, None, 101.403571873018, None, None, 94.5706263720055, None, None, 102.324755085011, None, 95.4328237380045, None]"
CCO[C@@H]1C[C@H](C)CO1,"[87.9723692370067, 86.0063835399766, None, None, None, None, None, None, None, 101.27556003702, None, None, 94.1175648740079, None, None, 98.2089235540225, None, None, 100.40771509, None, None, 94.2499692729946, None]"
O=c1cc2ccc-2cc1=O,"[None, None, None, None, None, None, None, None, None, None, None, 112.440827674045, 114.361632723011, None, None]"
O=C1CCC2=C(CC2)C1=O,"[None, None, None, None, None, None, None, None, None, None, None, 87.409493664001, None, 80.2941691129879, None, 94.7350337300184, None, 86.8089675510191, None]"
C=C(C)[C@@H]1C=CC(=O)CC1,"[None, 98.6255895300049, None, None, None, None, None, None, None, None, 110.286589276991, None, 87.9529164580201, None, None, None, 106.95890905001, 111.515251898992, 90.3543934010209, None, 97.0637196290246, None]"
C=C(O)N(C)C,"[None, None, None, 66.8121382479979, None, 111.832771453011, None, 73.8973423670156, 91.0026101980251, None, None, None, None, None]"
Cc1cccc2c1CC2=O,"[104.068602595995, None, None, None, None, None, None, None, None, None, None, 89.7896353010199, None, None, 110.677527384003, 110.934806073995, 112.519266299026, 90.1711607730198, None]"
Cc1ccc2c(c1)C(=O)C2,"[102.711928137996, None, None, None, None, None, None, None, None, None, None, 89.9772604920099, None, None, 110.524415187997, 111.476346341019, 112.093187687996, 89.9182746460162, None]"
C=CCCC(=O)COC,"[None, 99.2687862549861, 68.0652737210086, 83.3764933210175, None, 79.6666601129671, 77.8952022060166, 83.486934905024, 109.722458686024, None, 105.847590611034, 84.4281984050018, None, 88.9443806780138, None, 81.6376658820202, None, 95.2721814340177, None, None]"
C=C/C=C1\CCCC1=O,"[None, 116.227844488972, None, None, None, None, None, None, None, 110.408326023005, None, 91.950148787987, 107.218697775997, 77.6015279940089, None, 96.225367605001, None, 89.4237975540162, None]"
C[C@H](O)C[C@H](C)[C@H](C)CO,"[None, None, None, None, None, None, None, None, 95.890277798991, 100.710174428021, None, None, None, 104.109390681035, 94.8153548820297, None, None, 99.8002863780353, None, None, None, 100.870816732008, None, None, 91.0044927250203, None, 104.474600919041]"
CC1(C#N)CCCCC1,"[78.1066727390177, None, None, None, None, None, None, None, None, 95.7271254590105, None, None, None, None, None, None, 90.9611946040226, None, None, None, None, None]"
CC1(C)CC[C@H](N)[C@H](O)C1,"[85.0921029270377, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6025005140119, None, 97.1867113930351, None, None, 98.8163522660226, None, None, 105.060066816025, 97.901444144014, None]"
C=C(C)CN(CC)CCC,"[None, 100.905329726992, 90.0902121120101, 66.291305777993, 78.2666875340061, 80.6116886670067, 78.5164361160176, 79.5731612719892, 88.661374119015, 110.47923454004, None, 88.5170470490226, None, None, 84.1433093190433, None, 90.3311755680438, None, 98.9600518270165, None, None, 91.7499734170287, None, 96.5730075910151, None, 100.662483744034, None, None]"
C=C(C)[C@H](CC)N(C)CC,"[None, 96.9695932789769, None, None, 87.2300260900261, None, 76.2542661709862, 76.3891806059666, 79.4558170889644, 108.680166237016, None, 87.2557539589968, None, None, None, 94.4344569189926, None, 98.7717991269924, None, None, 89.5461618089926, None, None, 89.666016028011, None, 98.0633414659977, None, None]"
COCc1ccccc1N,"[86.4858004159789, 76.514054897008, 101.738034169994, None, None, None, None, None, 108.633730570991, None, 96.6338759639684, None, None, 86.1055299620116, None, 110.557045656022, 112.192961618994, 110.733375685005, 111.675266694016, 94.2424391650137, None]"
C[C@H](O)CN(N)C[C@H](C)O,"[None, None, None, 69.181612232008, 64.6842552290198, None, None, None, None, 101.282462636039, None, None, None, 101.705403702041, 91.8823778160511, None, None, None, None, None, None, None, None, None, None]"
CC(C)=NCCN,"[88.7122023479936, None, None, 75.405874002988, 70.5972725360008, 88.9996014700171, 90.9498994420155, None, None, None, None, None, 84.4740065620288, None, 90.8683232720074, None, 99.8009138870337, None]"
C=C[C@@H]1CCC[C@@H]1C=C,"[None, None, None, None, None, None, None, None, None, 109.386113862018, None, 104.280073129032, None, 94.7450738740287, None, 94.1445477610111, None, 94.7249935860438, None, None, 104.286975728015, 109.401801587014, None]"
CON(C)/C(N)=N/N,"[48.5899043969906, 38.6100012610046, 61.5479652470195, 80.79178374998, 108.332526251002, None, 69.2631884020161, 96.4167578500172, None, None, 94.1401551979865, None, None, 78.7373192839949, None, 79.0818217250169, None]"
COC=C(CC#N)CC#N,"[63.8873187990343, 101.500835767951, None, None, None, None, None, None, None, 96.950140499919, None, None, 107.492919209053, 77.1961571800337, None, None, None]"
C/C(=C\C#N)c1ccco1,"[None, None, None, None, 124.695450934996, None, None, None, None, None, 88.9123777189876, None, None, 107.912722729992, 118.161199718013, 118.860244743996, 118.062053296014]"
CCC(=O)[C@@H]1CCCCO1,"[83.8289273100166, 85.2828656629841, None, None, None, None, None, None, None, None, 101.745564278011, None, None, 89.772692558027, None, None, 100.418382743009, None, 97.7357817680399, None, 101.536603781039, None, 95.0393755950348, None]"
CC[C@H](C#N)N(C)C,"[90.5646089160252, None, None, None, None, 83.1957707290101, None, 100.772925328005, None, None, 97.4101045970061, None, None, 93.4197748660219, None, None, None, None, None]"
C=C=C(C)[C@H](C#N)N(C)C,"[None, None, None, None, None, None, None, 81.4192927500009, None, None, None, 88.9148877550169, None, None, None, 92.833053951005, None, None, None, None, None]"
CC(C)[C@]12CCCC[C@@H]1C2,"[81.7700702809713, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.919529664013, None, None, None, 97.8775988020029, None, 92.6197008910087, None, 93.8489910220083, None, 96.9225301040243, None, None, 102.967951810028, None]"
CCC[C@H](O)NCCN,"[88.9820312180258, 89.1640088279944, None, None, None, 85.6719212430006, 76.2900341840029, 88.0765357310291, 100.063840158012, None, None, 96.9721033150062, None, 98.3827435470116, None, None, 104.132608514012, 96.2918835590114, 88.4229206990106, None, 92.5782852970062, None, 97.1427857630033, None]"
CCCO[C@H](O)[C@H](C)O,"[None, 86.306332842004, None, None, None, None, None, None, 99.9766164070182, None, None, 98.1493101990303, None, 94.4796375670212, None, None, 108.944975035026, None, 101.731131571047, None, None, 107.386242679037]"
CCCO[C@](C)(O)CO,"[90.302310153974, 85.4184076069629, 88.517047048987, None, None, None, None, 100.36127942401, 100.076390338016, None, None, 97.8154754110171, None, 93.7649048160065, None, 101.302542924023, None, None, 109.225471557995, 95.9329484110259, None, 105.339935829996]"
C1CC2(CC2)N=N1,"[None, None, None, None, None, None, None, None, 83.4417542569954, None, 94.402453960002, None, None, None, None, None]"
C=C(C)CCN(CC)CC,"[None, 98.8903983279784, 95.9818941130093, 67.6178598040324, 76.227283283983, 76.5799433419843, 81.4820436499851, None, None, 110.403305951018, None, 87.827414658016, None, None, 85.7058067290221, None, 92.9039624680044, None, 91.5648582620323, None, 100.084547955031, None, None, None, None, None, None, None]"
CCNC1CCNCC1,"[82.1145727219933, 82.8424831619746, 82.8726035940056, None, None, None, None, None, None, 100.280330763, None, None, 90.0996247469864, None, 93.8370683510027, 90.8940511410138, None, None, None, None, 94.6365148169818, None, None, None, None]"
C=C(C)C(=O)n1cccn1,"[None, None, None, None, 97.3071931209806, None, None, None, None, None, 111.032069969, None, 88.3463646009899, None, None, 119.746914961005, 119.236750144009, 115.042479988004]"
C1C[C@@H]2CO[C@H](CO1)O2,"[None, None, None, None, None, None, None, None, None, None, 95.6850823560097, None, 97.4320674119863, None, None, 93.6186952189833, None, None, 93.6186952189833, None]"
C[C@]12COCC[C@H](CO1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 102.900180838021, None, None, 93.8264006980296, None, 95.4955746380244, None, 97.1616110330271, None, None, 93.1832039730128, None]"
C=C[C@]1(O)C=C(C)CCC1,"[None, None, None, None, None, 100.316098775981, None, None, None, None, 110.484882121026, None, 107.303411491032, 104.868676571009, 108.725346885009, 88.555325098033, None, None, 85.4667258000193, None, 96.7148246250137, None, 98.0212983630325, None]"
CC/C=C1\C=C(C)CCC1,"[69.9754111170371, 98.9380890120006, None, None, None, 101.238537006007, None, None, None, None, None, None, None, 78.2039366340218, None, 106.549773182009, 107.488526646029, 82.771574645011, None, None, 81.2115872710259, None, 97.6924836470422, None, 86.6351475580299, None]"
Cc1n[nH]c(=O)n(C)c1=O,"[107.463426285985, None, None, None, None, None, None, None, None, None, 88.5258321750005, None, None, None, 94.8705756739972, None, None]"
C/C=C/C=C/CCC(=O)O,"[102.445864322062, None, 115.988763560041, None, 100.654326127055, 66.1162307670427, 95.2947717579963, None, 112.18480400205, 81.5918577250646, None, None, 106.970831721087, 107.991161355044, 100.267780583032, 107.245053154037, 79.4118914590396, None, 92.5927180040411, None, 112.178528912066]"
C/C=C/C=C/CCC(C)=O,"[102.388133493994, None, 115.946092947935, None, 100.534471908001, 64.0347834140187, 84.1125613779783, 85.745967304992, None, 81.5410294960145, None, None, 107.010992297022, 107.939705616995, 100.282213289996, 107.053035400022, None, None, 90.3211354239978, None, 95.0870662790214, None, None]"
OCC1=CC=C[C@@H]2O[C@H]12,"[75.6487199859812, 98.5634661390191, None, None, None, None, None, None, None, None, 103.385245295009, 74.5267338939961, None, 110.343065087027, 109.349718340002, 110.258978881025, None, None]"
C#CCNCC(OC)OC,"[None, 115.100210816001, 70.9932307149999, 83.4474018379455, 79.8630704300063, 88.0890859109974, None, None, None, 131.668330943012, 77.3448768130149, None, 97.9008166350156, 90.4579323860091, None, 94.1702756300175, None, None, None, None, None, None]"
C=CCNCC(OC)OC,"[None, 92.0204297960235, 69.5305072360189, 84.3817627389407, 79.6748177300178, 88.1123037440101, None, None, None, 109.570601508015, None, 106.98338190102, 76.5793158330216, None, 97.2902503780233, 88.3971928300399, None, 94.1621180130381, None, None, None, None, None, None]"
COC(=N)N(N)C(C)C,"[71.8209150860147, 101.467577790999, None, 84.6653968070093, 66.673458759027, 67.4628650809957, None, None, 98.1907257930327, None, None, 99.9502610290134, 81.0258446070311, None, 93.4818982570077, None, None, None, None, None, None]"
O=COC1CCCC1,"[None, 100.858894061038, 94.0999946220166, None, None, None, None, None, 97.5268212710324, 95.4108609230243, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCN1N=O,"[None, None, None, None, None, 45.628689426012, None, None, 101.152568273045, None, None, None, 97.9874128770467, None, 97.3203708100186, None, 89.785242738031, None]"
CNc1cc(N)ccc1C,"[75.1962859970178, 101.987782752006, None, None, None, None, None, None, 104.202262012979, None, 90.8043173539907, None, None, 89.3259061500136, 111.399790242963, None, None, 112.696851346041, 110.247683719018, 88.0238249749838, None, None]"
CC(C)NC(=O)OCCO,"[84.1615070799617, None, 99.0943387529985, 106.04023587394, None, 101.893028892995, 95.8695700019362, 88.3024389709938, 98.276694525994, None, None, None, None, None, None, None, 109.320225417006, 97.723859096963, None, 95.7327730399963, None, 106.298769582001]"
COC1=CCCC(=O)C1,"[63.1656834490015, 101.505228331011, None, None, None, None, None, None, None, 97.3530012780433, None, None, 115.639868555994, 83.7115831270276, None, 88.4499035860138, None, 81.709201908018, None]"
COC1=CCCC[C@@H]1O,"[60.0005280530027, 103.845209391989, None, None, None, None, None, None, None, 96.9476304639966, None, None, 114.541100296986, 83.8590477420119, None, 98.3658008040187, None, 98.8722005669887, None, None, 107.791613493013]"
CCCCOC/C=C(\C)O,"[88.8653145440351, 88.3062040249843, 85.3625593059969, 85.720866944984, 70.7265393899955, 96.5974804420246, None, 101.708541246997, 109.453257324991, None, None, None, 96.7832231060194, None, 98.0570663760135, None, None, None, None, None, 107.601478266029, 89.3648117080224, None, None, 80.948661000012]"
C/C=C/[C@@H]1CC=C(C)CC1,"[101.315093103992, None, None, None, None, None, 100.870189223045, None, None, None, 86.780729646019, None, None, 106.972714248047, 106.797639237025, None, 83.6030240700519, None, 108.026929368025, 88.1054011450275, None, None, 84.9571884920216, None, 98.3043049220313, None]"
C#CCCOCC#CCO,"[None, 125.362493001988, 76.280621548991, 87.0850715109997, None, None, None, None, None, 131.766849856012, 89.6409156680031, None, 95.0902038240135, None, 81.2272749960219, None, 81.7920330960229, None, 103.835169248014]"
C[C@@H]1C[C@@H]1O,"[None, None, None, None, None, 96.7204722059816, None, None, None, 108.112898100986, None, None, 90.1360202689836]"
NC1CCN(C2CC2)CC1,"[87.5795486029997, None, None, None, 91.6169415089722, None, None, None, None, None, None, 100.808065831988, None, 89.5179239039926, None, None, None, None, 98.1712730140105, None, None, None, None, None, None, None, None]"
COC(=O)CNC1CC1,"[None, 101.64704536501, None, 86.2310317620514, 75.548318545985, 94.3754710729988, None, None, None, 97.3310384630274, None, None, 78.7517519910655, None, 93.9675902230299, 97.8148479020543, None, None, None, None]"
O=C1CCCCN1C1CC1,"[None, None, None, None, None, None, 100.97686575299, None, None, None, None, 91.9771316750259, None, 97.0009687290403, None, None, None, 89.9477675690487, None, 100.675661433037, None, None, None, None]"
CCCC(CC)(CC)OC,"[88.0206874299917, 86.8798760679827, None, 83.530233025986, None, None, None, 84.4865567420328, 82.9535522550152, 100.050662469045, None, None, 95.9505186630172, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.7755724690153, None, None]"
C[C@@H]1CCC(=O)N1N=O,"[None, None, None, None, None, None, 47.9768281040046, None, None, 101.486403061023, None, None, None, 97.3523737690448, None, 92.356147111032, None]"
CN(C)N(C=O)N=O,"[73.8025885079695, None, 48.8534581770386, 63.7969575029771, None, 22.9680844179745, None, 94.9132462859965, None, None, None, None, None, None]"
Cc1ccn(CCCN)n1,"[108.117290664011, None, None, None, 97.4414800469982, None, 84.9973490679559, None, None, None, 91.2266309110302, None, None, 118.65693182801, 117.465292237023, None, None, 99.1062614240041, None, 92.3009263190288, None, 100.058820086025, None]"
Cc1ccn(CCN)n1,"[108.417239966002, None, None, None, 95.134756963008, None, 88.0156673579687, None, None, 91.3904107600447, None, None, 118.795611317017, 117.608991798017, None, None, 90.2709347040175, None, 98.3281502640425, None]"
CCc1n[nH]c2c1CCC2,"[79.9986123739851, 106.045255945999, None, None, None, None, None, None, None, None, None, 99.817856629991, None, None, 87.7734488840452, None, 103.131104150044, 88.8992000300209, None, 95.4616891520386, None, 86.4418747859828, None]"
C=C(C)CC[C@@H]1OC1(C)C,"[None, 98.8489827340116, 96.8773494559957, 73.745485188971, None, None, None, 94.2185938230025, None, None, 109.463924977999, None, 88.2415705979691, None, None, 86.4525424389916, None, 94.7764493240209, None, None, None, None, None, None, None, None]"
NC(=O)CN1CC=CC1=O,"[104.662226110031, None, 81.5698949099417, None, None, None, None, None, None, None, 114.708017691029, None, None, None, 74.7068289770407, None, 114.430658713015, 117.130202431048]"
C=C(C)C(=O)CC(C)C,"[None, None, 92.0900832949904, None, 83.6005140339869, 81.3716020660143, 88.1198338519911, None, 108.73538702902, None, 89.3397113480145, None, None, 90.4905628540338, None, 94.7306411670295, None, None, None, None, None, None]"
C=C(C)C(=O)CCC,"[None, None, 93.0652322810252, None, 83.6023965610179, 83.0426585330043, None, 108.818218217025, None, 89.4137574100415, None, None, 90.4202818460329, None, 97.6378903640374, None, None, None, None]"
CCN(CC)CCN=O,"[81.209704743995, 76.0892313039748, None, None, 74.9528125049547, 47.6982141079947, 37.7026232469769, None, 99.3390672630227, None, None, 91.3816256339599, None, None, None, None, None, None, 88.717849929015, None, 64.7727339980461, None]"
CC(=O)[C@@H]1C=CC=NC1=O,"[87.4722445639853, None, None, None, None, None, None, None, None, None, 94.42755432001, None, None, None, 108.962545286981, 112.70689148998, 100.622323168064]"
c1cnn(C2CCCC2)c1,"[None, None, None, 96.7016469360113, None, None, None, None, None, None, None, 119.040967336004, 115.272775791029, 88.2886337730286, None, None, None, None, None, None, None, None, 117.841797637035]"
C#C/C(C)=C/CC,"[None, 134.170836835007, 90.7792169939827, None, 100.051289977972, 69.957213355976, 126.404785450996, 88.0162948670028, None, None, 107.487271627996, 77.6485911689971, None, None, None, None]"
C#C/C(C)=C(\C)[C@H](C)CC,"[None, None, 90.6217122349523, None, 98.8389425899656, None, None, None, 89.7017840409921, 123.476200948006, 87.7458384880079, None, None, 84.0403978430178, None, None, None, 99.8523696250109, None, None, 96.8892721270013, None, 99.5053571479952, None, None]"
C#CC(C)=C(CC)CC,"[None, 135.622892660979, None, None, 98.023180889992, 72.5011348420094, None, None, 123.577229897001, 87.487932289017, None, None, 81.4368630020278, None, 100.218207372015, None, None, None, None, None, None, None]"
C#CC#CC(C)=C(C)C,"[None, 154.88930148799, None, None, 86.2617797029738, None, 98.6061367509827, None, 122.983606383001, None, None, None, 81.8284286180023, None, None, None, None, None]"
C#C/C(C)=C(\C)CCC,"[None, 135.337376065987, None, None, 98.3237577010179, 96.8760944379989, 69.19667244797, 89.475880800956, 123.73912721902, 87.6027664360124, None, None, 83.7454686130133, None, None, 80.9304632390223, None, 97.0605820839968, None, 100.188714449018, None, None]"
CCN(C)[C@H](C)C#N,"[83.0777990369869, 82.2501146660077, 82.0493117860154, None, None, None, None, 99.2738063270448, None, None, 92.021057305022, None, 93.3614165290265, None, None, None, 101.005103658025, None, None]"
C#C[C@H](O)[C@H](O)CO,"[None, None, None, None, None, None, 96.1594791600247, 131.828345738036, None, 107.20552008703, None, 105.60913719103, 93.9060943410424, None, 102.892023221041]"
CCN1CCC[C@@H]1C#N,"[82.2940402959682, 80.6035310499916, None, None, None, None, None, None, None, 100.066350194006, None, None, 90.7039159139945, None, 90.2012812050151, None, 96.062842774019, None, 97.219341861024, None, None]"
COC(=O)CCC/C=N/O,"[94.1677655940238, 102.08504664701, None, 94.6722828300342, 86.118707651014, 75.0394087470215, 100.374457112977, None, 62.7289371849984, 98.2666543820194, None, None, 93.0507995740617, None, 98.2001384280446, None, 84.4997344310352, None, 103.181932379023, 81.8372137440515]"
CCN(C)CC#N,"[84.1778223140632, 82.5067658470018, 82.2984328590284, 72.525607693019, None, None, 99.4080932530268, None, None, 93.1330032530325, None, 93.504488581022, None, None, 81.1381687180329, None]"
CCCN(C)CC#N,"[88.3262843129692, 82.2658023910038, 82.5682617289892, 82.092609907013, 72.37375051501, None, None, 100.318608812011, None, None, 95.948636136022, None, 93.9073493590036, None, 93.4310700279933, None, None, 81.0515724760019, None]"
CC(C)N(C)CC#N,"[83.2171060349919, None, 80.4378686740175, 81.4726310150445, 71.8899410760187, None, None, None, None, None, 94.399943924044, None, None, None, 92.9573007330124, None, None, 79.3315703070284, None]"
CO[C@@H]1CCNC1,"[83.276719389984, None, None, None, None, None, None, 94.7475839100224, None, None, None, 97.4847781679959, None, 89.4300726440003, None, 91.6633771749976, 87.2789717920095, None]"
C=C(CO)OCC,"[None, 98.3363078810219, 85.390797210997, 102.580778756971, 64.1194971289832, 89.7695550129993, 117.014740775019, None, 81.6157030670043, None, 108.525799023014, 95.5369902320269, None, 101.574881830014, None, None]"
O=C(CCO)C1=CCCC1,"[None, None, 83.801316913908, 97.9528998819911, 103.856504553996, None, None, None, None, None, 94.0102608349935, None, 93.7096840240033, None, 108.539604221015, 111.544744822025, 78.324418362003, None, 95.2822215779924, None, 86.1237277230013, None]"
O=C1C=CCCCC=CC1,"[None, None, None, None, None, None, None, None, None, None, 104.075505195014, 103.616168607032, 86.5341186090353, None, 97.9208969230363, None, 90.0877020760165, None, 107.386242679037, 108.083405178025, 90.0124009960282, None]"
O=C1CC=CCCC=CC1,"[None, None, None, None, None, None, None, None, None, None, 87.7295232540134, None, 106.384110806035, 104.982883209006, 88.5245771570393, None, None, None, None, None, None, None]"
C/C=C1\CCC=CCC1=O,"[102.407586272873, None, None, None, None, None, None, None, None, None, 82.3285532910237, None, None, 107.698742160997, 86.065369386006, None, 83.899835827016, None, None, 105.089559739022, 80.4592039799993, None]"
C[C@H](N)CCCCCCO,"[None, None, None, 88.2930263359818, 87.2300260899904, 86.899328847005, 87.8650651979923, 85.4999837770067, 94.7940195759765, 100.599105335016, None, None, None, 98.1173072400041, None, 97.4653253890094, None, 91.1099142370038, None, 96.4217779220045, None, 95.8607848759941, None, 97.1641210690208, None, 93.2227370400199, None, None]"
N#CCC(C#N)CC#N,"[None, None, 72.0700361589921, None, None, None, None, None, None, None, 90.4974654530163, None, None]"
C#CCCCCC(C)(C)O,"[None, 125.002930345004, 78.4618428330127, 88.0344926280282, 88.4674738380051, 83.6419296280251, 85.1059081250029, None, 96.7926357410313, 131.488863369037, 88.3714649610335, None, 98.4379643390149, None, 93.2603875800319, None, 97.5720019190254, None, None, None, None, None, None, None, 104.420007636036]"
CC(C)(O)[C@H](O)CO,"[85.9775181260138, None, 98.1970008829812, None, None, None, 97.1239604929795, None, None, None, None, None, None, 104.41624258201, None, 105.353741027997, 93.1825764640143, None, 102.945988995012]"
N#CNNc1ccccc1,"[None, None, 48.3759238279958, 85.9266898969994, None, None, None, None, None, None, 71.1268901320191, 79.1960283630496, 113.075866782047, 111.113646139043, 113.408446552028, None, None]"
CC1(C)CCCCCCC1,"[None, None, None, None, None, None, None, None, None, None, 102.150935092022, None, None, None, None, None, 92.5406347569943, None, 93.740431964997, None, 92.5180444330156, None, 94.2443216920089, None, None, None, None, None, None, None]"
C/C=C/[C@@H]1C[C@H](C)CCO1,"[101.552291506035, None, None, None, None, None, None, None, None, None, 86.985925089036, None, None, 106.294377019012, 108.155568713021, None, 99.3980531090165, None, None, 100.696996739019, None, None, 99.0886911720128, None, 94.4990903460077, None]"
Cc1cccc2c1COC2,"[103.754848096003, None, None, None, None, None, None, None, None, None, None, 89.8981943580312, None, None, 111.394770171011, 111.195849818014, 111.654558897033, 81.3477567240388, None, 81.742459885041, None]"
C[C@H](O)C(=C1CC1)C1CC1,"[None, None, None, None, None, None, 104.621438024919, None, None, None, None, 99.8266417560045, None, None, None, 103.224602991022, 96.2542330190352, None, None, None, 93.8759739090115, None, None, None, None]"
C=C(C1CC1)C1(O)CCC1,"[None, 106.367795572005, None, None, 92.3492445120138, 84.3403471450095, None, None, None, None, None, 109.50847811703, None, 94.4457520810354, None, None, None, None, 101.541623853026, None, None, 98.6575924890311, None, None, None]"
C=C1C[C@@H]2C[C@H](C1)C2=C,"[None, None, None, None, None, None, None, None, None, None, 110.255213826999, None, 84.9333431500105, None, None, 102.388761002992, None, None, 84.9415007669899, None, 109.022786151007, None]"
CC1=CCOC(C)(C)C1,"[100.886504457004, None, None, None, None, 85.7647925750158, None, None, None, 88.1348940680244, None, None, 110.208150652047, 78.1995440710329, None, None, None, None, None, None, None, 87.0957391640441, None]"
C=C1CCOC(C)(C)C1,"[None, None, None, None, None, 85.6706662250038, None, None, None, 110.413346095028, None, 86.062859350048, None, 93.9067218500409, None, None, None, None, None, None, None, 86.6897408410347, None]"
COC(=O)[C@@H]1NC[C@@H]2C[C@@H]21,"[None, 102.022923255988, None, None, None, None, None, None, None, None, None, 98.3946662180172, None, None, None, 97.3868867639934, 91.3358174770042, None, None, 107.690584544018, None, None]"
CNNC(=O)N(C)C,"[71.7148660649971, None, 75.159890474967, None, 91.7819763759835, 85.5313592269274, None, 95.3499925499996, None, None, 82.4910781220058, 73.7636829500321, 91.1287395070277, None, None, None, None, None]"
CNN(C)C(=O)N(C)C,"[67.1892711570088, None, 56.7851719370236, 69.3522946799695, None, 86.6445601930418, 84.1282491029743, None, 94.5643512820213, None, None, 84.4608288729907, 92.6134258009888, None, None, 91.912498247975, None, None, None, None, None]"
CNC(=O)N(C)NC,"[94.7180909869899, 96.423032940037, None, 76.2825040760219, 72.0054027319769, 68.9067632900242, None, None, None, None, 104.190339342009, None, None, None, 78.4649803780048, 93.55782684603, None, None]"
CN(C)C(=O)N(C)N(C)C,"[None, None, 85.8827642670033, None, 70.2577901670018, 62.8632241110517, None, 70.3920770930195, None, 92.4665886949315, None, None, None, None, None, 93.6889762270556, None, None, 91.4462590610464, None, None, None, None, None]"
CN(C)N(C)C(N)=O,"[65.1875174469976, None, 67.1905261750056, 74.2079593220518, 77.736442429025, 99.95779113703, None, 92.8481141669314, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)N(C)N(C)C,"[None, 96.2950211039678, None, 77.8217836530236, 73.8835371689792, 65.7554130920263, 65.0300126880029, None, 92.33041924199, None, None, None, 92.817366226009, None, None, 92.8255238430241, None, None, None, None, None]"
CC(=O)N1CC(=O)OC1=O,"[96.6037555320088, None, 101.145665674027, None, None, None, None, None, None, None, 96.7756929980027, None, None, 86.7236263269849, None]"
COC(C)(C)C#CC=O,"[None, 68.4091486529965, 66.0597549570069, None, 119.215414837991, None, 114.698605055981, None, 95.2564937090216, None, None, None, None, None, None, None, None, 86.3402183279898]"
CCOC(C)(C)C#CC=O,"[87.34548774602, None, 68.5189627280402, 65.9009951800154, None, 119.186549424029, None, 114.749433285031, None, 101.319485667016, None, None, 93.4178923390266, None, None, None, None, None, None, None, 86.3471209270437]"
NCC1COCOC1,"[92.2613932520216, 85.9191597889828, None, None, None, None, None, None, 98.4448669379975, None, 89.9590627310202, None, 98.0689890470191, None, None, 94.5555661560078, None, None, None]"
C=C[C@]1(O)C=CCCC1,"[None, None, None, None, None, None, None, None, None, 110.558928183017, None, 107.275173585997, 104.43004778001, 109.424391910992, 107.119551353997, 83.7473511400086, None, 96.7091770439923, None, 99.0560607039882, None]"
C#C/C=C/[C@H](C)CC(C)=O,"[None, 137.846784557, None, None, None, None, 83.978901960959, 85.4441354759693, None, 127.786560269003, 100.23828766, 108.046382147011, None, 100.761630165998, None, None, 91.001982688991, None, 95.0989889499913, None, None]"
CC[C@]1(C)CC(=O)C1(C)C,"[87.908990828024, None, None, None, None, None, None, 77.2501229540401, None, None, 98.9807596240356, None, None, 95.9216532490188, None, 98.8238823740393, None, None, 93.8590311660186, None, None, None, None, None, None, None]"
C=CC1=CCCC=C1,"[None, 114.89125031903, None, None, None, None, None, None, 108.941209980964, None, 98.3946662180172, 109.588799269041, 71.0177035660451, None, 76.2028104330447, None, 108.928032291961, 109.077379434012]"
CC/C(C)=C/C(=O)C(C)C,"[73.6369261319954, 94.5028553999982, 96.6062655680024, None, 95.8281544080051, None, 78.8245430350244, 78.8163854179737, None, 100.132238639018, None, None, 82.0907273800178, None, 85.7942854980127, None, None, 106.282454348042, 86.4845453980178, None, None, None, None, None, None]"
CC[C@H](C)C(=O)C=C(C)C,"[88.9575583670162, None, None, None, None, 95.4503939900315, None, 96.7374149489923, None, 99.9364558310126, None, None, 96.7907532140003, None, None, 99.8235042110124, None, None, None, 85.0036241580114, None, None, None, None, None]"
C#C[C@H](/C=C/C)CC(C)=O,"[None, None, None, None, 102.347972917988, None, 84.0673807299853, 85.289768262038, None, 130.41143041601, None, 107.360514810031, 106.60185642902, 87.1616276090204, None, None, 90.4899353450353, None, 94.4884226930347, None, None]"
C#C/C(C)=C(\C)CC,"[None, 135.169203654019, None, None, 100.125963549033, 96.4092277420005, 70.7033215569827, 123.808153209024, 87.6096690350307, None, None, 83.7718239910181, None, None, None, None, 100.152318927003, None, None]"
CCC[C@H](C)[C@H](O)CO,"[88.2723185390341, 85.7811078089746, None, None, None, None, None, 96.1921096280137, 99.3710702220132, None, None, 96.1331237820199, None, 95.22888331302, None, None, 98.9882897320166, None, None, None, 103.426660889011, 92.6159358370182, None, 102.614664243028]"
C=C(CCC)[C@H](O)CO,"[None, 97.9296820490141, 74.0171965859984, 88.6118009079974, None, None, None, 96.8422089520131, 110.315454691025, None, 85.1479512280394, None, 96.2579980730256, None, 98.7774467080139, None, None, None, 105.525050985028, 92.7433201640176, None, 103.887252495025]"
C[C@H](CO)C(=O)CO,"[None, None, 96.8993122710116, None, None, 83.8502626159984, 91.6853399900135, 100.733392261034, None, None, None, 93.5026060540267, None, 104.737527190019, 78.6745683840107, None, 106.024548149015]"
CCC[C@H](CO)CCO,"[87.840592347054, 87.2883844269858, None, None, 96.6890967560073, None, 86.156358191026, None, 98.5835464270397, None, None, 96.2485854380494, None, 96.2925110680455, None, None, 91.2009030420238, None, 103.57851806702, 95.5143999080482, None, 91.1488197950483, None, 103.36893006105]"
C/C=C/C=C/CCCCC,"[102.272044328966, None, 115.735249924003, None, 100.382614729992, 68.6312868390063, 88.1305015049641, 87.1453123749903, None, 81.3835247370198, None, None, 106.959536559009, 107.831774069018, 107.695604616005, 106.784461548023, 78.3570488300276, None, 97.4615603350189, None, 97.191103956024, None, 97.0662296650182, None, 100.083920445997, None, None]"
O=CC1=CC(=O)CCC1,"[None, 94.579411497912, None, None, None, None, None, None, None, None, 112.333523634995, 90.2853674110168, None, 97.1923589739851, None, 83.5277229899924, None]"
Cc1cc#ccc1C,"[102.053671197018, None, None, None, None, None, None, None, 90.3092127529922, None, None, 98.3388179169442, None, None, None, None]"
N#C[C@@H]1CC[C@@H](C#N)C1,"[None, None, None, None, None, None, None, None, None, None, 96.6953718460271, None, None, None, None, 97.8437133160171, None]"
CC(C)(C)/C(=N/O)C(=O)O,"[72.4565817029792, None, None, 92.4126229210321, None, 61.303236737031, 93.4404826630052, None, None, 101.784469836055, None, None, None, None, None, None, None, None, 79.2688194070441, None]"
CC(C)(C)[C@H](N)C(N)=O,"[84.3723501039644, None, None, None, None, None, 101.401689346023, None, 99.3911505099982, None, None, None, None, None, None, None, None, None, 98.7059106820161, None, 114.124434321004, None]"
O=C1CC(=O)[C@H](O)C1,"[None, None, None, None, None, None, None, None, 89.6597409381339, None, None, 105.020533749125, 92.163501848126, None]"
CCc1c(C)ccoc1=O,"[None, 104.886246823, None, 102.377465840985, None, None, None, None, None, None, 100.447248157043, None, None, 85.989440797055, None, 88.2817311740104, None, None, 114.869915013048, 110.560183201014]"
CCc1oc(=O)ccc1C,"[None, 102.72071326401, None, None, None, None, None, None, 105.31609048802, None, 100.643030965048, None, None, 80.3468798689975, None, 114.689819929932, 109.320225417041, 88.5164195400242, None, None]"
CCc1ccc[nH]c1=O,"[75.3456331389974, 106.170757745967, None, None, None, None, None, None, None, None, None, None, 83.0577187490019, None, 109.612017102018, 114.883092702015, 111.882344663993, 95.8840027090068]"
CC(C)c1cccc(=O)[nH]1,"[75.6631526930518, None, 101.598099662955, None, None, None, None, None, None, None, None, None, None, 83.4574419820271, None, None, None, 114.925763314014, 109.332775597045, 114.537335243031, 96.1839520110342]"
CN(C)C(=O)C(C)(C)N,"[86.4475223669686, None, 86.6100471979863, None, 72.6191065339969, 70.5577394689936, None, 79.2926647490196, None, None, None, None, None, None, None, None, None, None, None, None, 98.0181608180047, None]"
NCN1CCOCC1,"[83.385278447031, 77.2676932059957, None, None, None, None, None, None, 100.206912210007, None, 90.715838585, None, 92.0267048860077, None, 95.9567937530014, None, None, None, None, None]"
C[C@H](O)/C=C/[C@H](O)C=O,"[None, None, None, None, None, None, None, None, 100.813085904011, None, None, None, 103.643151494035, 108.373941845005, 109.043493948026, None, 106.273669222028, 89.1658913550253]"
CC[C@H](C)O[C@@H]1CCCO1,"[91.5134025240196, None, None, None, None, None, None, None, None, None, 100.021797055011, None, None, 98.2798320710218, None, None, 100.597850317019, None, None, None, 98.682065340005, None, 97.0323441789968, None, 93.2603875799962, None]"
CCOCN(C)C,"[None, None, 81.6891216201043, 80.9172855500555, 80.8764974650158, None, 101.327015775069, None, None, 93.3212559530922, None, 94.5712538810752, None, 91.5962337120601, None, None, None, None, None]"
CC(C)=CC[C@H](C)CCO,"[98.0947169159898, None, None, 99.5492827779557, None, None, None, 85.720866944984, None, 87.102641762991, None, None, None, None, None, 105.047516635985, None, None, None, 100.392654874002, None, None, 94.7820969050066, None, 90.4867978000076, None, 103.248448332997]"
C=C(C)CC[C@H](C)CCO,"[None, 98.7090482269725, 95.7302630040026, 75.8965860409975, None, None, None, 85.5985026900076, 93.9788853850013, 110.718942978005, None, 88.5904656020156, None, None, 85.0946129629957, None, 96.4481333000093, None, None, 100.008619366009, None, None, 96.6131681670207, None, 92.1842096450024, None, 104.420007636]"
C[C@@H]1CCOC(C)(C)CC1,"[None, None, None, None, None, 84.3572898880024, None, None, None, None, 100.72460713502, None, None, None, 98.4737323519959, None, 94.5204256520252, None, None, None, None, None, None, None, 95.2320208580121, None, 96.8240111910234, None]"
CCCCC[C@@H]1CN1CC,"[89.6390331410435, 86.3490034540033, 87.7954116990254, 86.6138122519768, None, None, None, 80.4912069389898, 86.6872308050054, None, 100.104000734018, None, None, 97.5017209110245, None, 95.7070451710255, None, 98.0037281110412, None, 96.6959993550256, None, None, 104.804670653028, None, None, None, 100.625460713021, None, None]"
CCCC[C@@H]1CN1CC,"[88.2164702380325, 87.6893626780078, 86.8729734690002, None, None, None, 80.6449466439941, 86.8397154920128, None, 100.676288942035, None, None, 95.8563923130408, None, 98.2032759730367, None, 96.8346788440321, None, None, 104.88436429604, None, 93.7674148520359, None, 100.793005616026, None, None]"
CCC[C@@H]1CN1CC,"[89.4055997930265, 86.615694778972, None, None, None, 80.6568693149996, 86.902466391997, None, 99.1024963700136, None, None, 98.0451437050079, None, 97.0699947190087, None, None, 104.83981115701, None, 94.0905819870047, None, 101.672145724946, None, None]"
CN(C)C1OCCCCO1,"[83.6400471009941, None, 86.7041735479626, None, None, None, None, None, None, None, 92.5142793789895, None, None, None, None, None, 92.6234659449992, None, None, None, None, None, None, None, None]"
C#C[C@@H]1C=CCCC1,"[None, None, None, None, None, None, None, None, 131.316925903007, None, 109.374191191012, 107.674896818986, 83.6356545380052, None, 97.1678861230113, None, 98.705283172982, None]"
CC[C@H](CN)CCN,"[87.7834890280912, None, None, 86.7675519571236, None, None, 86.7173512371077, 100.757237603116, None, None, 95.9084755601234, None, None, 90.9279366271066, None, 100.248955313115, None, 95.4980846741251, None, 91.3552702560978, None, 100.663738762103, None]"
CC(C)(C)N1CO1,"[None, None, None, 65.9907289670029, None, None, None, 101.405454400013, None, None, None, None, None, None, None, None, 101.129977949031, None]"
CCC(CC)C(=O)N1CC1,"[None, 78.25099980901, None, None, 85.4158975710406, None, 82.7358066320299, None, None, None, None, None, None, None, None, 86.4211669890351, None, None, None, None, None, 102.928418743021, None, None, None]"
CC(C)=CC[C@H](C)[C@H](C)O,"[97.4283023579958, None, None, 97.9811377870268, None, None, None, None, None, None, None, None, None, None, None, 105.28785258302, None, None, None, 99.4463713020371, None, None, None, 98.9267938500292, None, None, 102.986777080016]"
NC1=CC(=O)CCCC1,"[104.91260220104, None, None, None, None, None, None, None, None, 90.5802966410212, None, 109.492790392034, 91.4544166780258, None, 94.3622933840321, None, 95.2797115420344, None, 86.2605246850127, None]"
C[C@@H]1N=C(N)NC(=O)C1=O,"[None, None, None, 107.466563831013, None, None, None, None, None, None, 101.70979626503, None, None, None, 98.466202244015, None, 100.58341761002]"
C[C@@H]1NC(=O)NC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 102.531833054952, None, None, None, 107.608380864976, None]"
C[C@@H]1CCCc2[nH]ccc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.460425846009, None, None, None, 97.807317794002, None, 97.5795320270064, None, 85.0795527469981, None, 90.842595403001, 117.703745656991, 116.919986916008]"
O=C1C[C@@H]2CCC=C[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 94.4771275310275, None, None, 97.9660775710292, None, 83.8552826880214, None, 108.108505538033, 109.980364885015, None]"
O=C1CCC12CCC2,"[None, None, None, None, None, None, None, None, None, 92.1791895730151, None, 98.6456698180255, None, None, None, 99.3842479110156, None, None, None]"
CC(C)(C)[C@]1(C)CCC1=O,"[85.1397936110243, None, None, None, None, None, None, None, None, None, 99.9301807409927, None, None, None, None, None, None, None, None, 98.6550824530018, None, None, 98.9876622230182, None, 91.6991451880143, None]"
N#CCC/C=C/CCC=O,"[None, None, 69.7645680930343, 102.035473436028, None, 100.923527488017, 69.1634144709826, 85.2464701410403, None, 92.424545592002, None, 86.2536220860301, None, 107.594575667011, 106.502710007021, 85.7164743820308, None, 89.1194556890355, None, 89.5474168270251]"
C/C=C/[C@@H]1CCC1=O,"[101.118682786988, None, None, None, None, None, None, None, None, None, None, 105.840060503017, 107.378712571021, None, 100.142278783028, None, 92.2174676220255, None]"
CO[C@@H]1CCCN1C(C)=O,"[86.1833410779578, None, None, None, None, None, 96.6043830409715, 87.7703113390175, None, None, 95.9304383749966, None, None, None, 99.6829421950106, None, 97.6265952019946, None, 90.6932482609857, None, 97.4057120340172, None, None]"
CO[C@@H]1CC(C)(C)N1C=O,"[84.4526712559756, None, None, None, 85.6687836979729, None, None, 97.2770726889853, None, None, 96.8158535740083, None, None, None, 102.559443451025, None, None, None, None, None, None, None, 91.4130010840234]"
Cn1ncc(C(=O)O)n1,"[106.308809726047, None, None, None, 112.100717796048, None, 111.948233109005, None, None, 94.2706770700137, None, None, 119.679771498032, None]"
CC(C)(C=O)CCC=O,"[76.055345817989, None, 81.0032542829812, None, 72.9397636330078, 81.4964763569843, None, None, None, None, None, None, None, None, 88.2145877110372, 97.0599545750341, None, 88.3287943490342, None, None]"
CC1(C)OCC[C@H](C=O)O1,"[84.6321388300219, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.7435695100247, None, 100.543257034014, None, None, 90.4579323860091]"
Cc1cccnc1CO,"[104.962802920985, None, None, None, None, None, 98.068361537985, 88.0144123399719, None, 90.3462357840058, None, None, 110.623561609997, 112.690576256021, 107.22748290201, 78.4480376350119, None, 106.239156227008]"
CC(C)[C@@H]1NC(=O)C=C1O,"[88.983913745021, None, None, None, None, None, None, None, 118.653794282983, None, None, None, None, 95.3048119020067, None, None, None, None, 107.983003737993, 118.360120071011, 85.2678054470221]"
CC(C)CC1=CCOC1=O,"[88.3388344930089, None, 75.685115508032, 111.351472049978, None, None, None, None, None, None, None, None, None, 95.662492032031, None, None, None, 86.6106747070204, None, 115.060050240031, 78.3225358350077, None]"
C#CCCC(=O)OCC,"[None, 124.598187040027, 75.2126012310122, 94.3786086179909, None, None, 96.5592023930142, None, 131.727316789041, 88.7184774380491, None, 93.8100854640352, None, 96.2598806000209, None, 101.503345804016, None, None]"
C#C[C@H](C)CC(C)=O,"[None, None, None, None, 85.4127600260129, 85.6599985720307, None, 131.50957116602, None, 102.42390150701, None, None, 91.5008523440156, None, 95.0807911890015, None, None]"
CCCCCNO,"[89.3008057900057, 88.070888149972, 88.2340404899881, 84.0742833290036, 70.5809573019707, 64.2700992889953, 100.083920445997, None, None, 97.0957225880151, None, 97.7527245109971, None, 97.680560976001, None, 94.1734131750096, None, 79.6948980180028, 72.1478472750097]"
CCC[C@@H]1COC(=O)C1,"[89.1269857970165, None, None, None, None, None, None, None, None, 99.8774699850188, None, None, 96.9777508960276, None, 98.2070410270272, None, None, 96.2523504920399, None, 94.5009728730387, None]"
CNC(=O)[C@H](C)NC,"[100.013639438032, 99.9546535919666, None, None, None, None, 83.4141438609938, 92.0273323950061, None, None, 108.922384711011, None, 100.915997380001, None, None, 94.280717214024, 93.3344336420233, None, None]"
CCC[C@@H]1CO[C@H](O)C1,"[88.7824833560302, 87.9504064219908, None, None, None, None, None, None, None, 99.7996588690012, None, None, 96.5962254240278, None, 97.7928850870028, None, None, 94.4903052200299, None, None, 103.609266008014, 98.339445426014, None]"
COC(=O)C(=N)CC(C)C,"[None, None, None, 89.0780400949974, None, 91.2649089600049, 77.1967846889964, 87.6724199350149, None, 98.3099525030527, None, None, 93.4197748660219, 86.7123311650134, None, 94.7312686760279, None, None, None, None, None, None]"
CC1=C(OO)CCC1,"[107.420755673986, None, 85.4485280390296, 11.0334907470012, None, None, None, None, 85.5803049290179, None, None, None, 83.9832945240193, None, 95.1404045440294, None, 83.3771208300516, None]"
C1C[C@@H]2NC[C@@H]2CN1,"[None, None, None, None, None, None, None, None, None, 91.0408882470354, None, 96.6784291030342, None, None, 94.1319975810428, 94.3484881860313, None, None, 88.6105458900363, None, 94.4777550400259]"
CC(=O)N=O,"[None, None, 29.7809496310022, None, None, None, None]"
c1c[nH]c(-c2ccco2)c1,"[None, None, None, 133.696440030992, None, None, None, None, None, None, None, 117.811049696006, 118.240893361026, 87.843102383012, 118.739135507017, 118.296741662028, None, 117.850582763013]"
C/C=C/C=C/OC,"[102.032963399999, None, None, None, 101.64704536501, 55.5627844049709, 81.2749656800085, None, None, None, 101.694108540034, None, 108.799392947001, None, None, None]"
COC[C@@H]1CCCN1C=O,"[86.5504338429941, 86.8234002580183, None, None, None, None, None, 97.6153000400231, None, None, 96.3834998730298, None, None, 94.6132969840047, None, None, 97.2149492979995, None, 97.1396482180112, None, 90.7779619760215, None, 92.7144547500191]"
COC[C@@H]1CCCN1,"[84.3698400679708, 86.3822614309907, None, None, None, None, None, None, 95.2640238170026, None, None, 94.7896270130233, None, None, 96.2517229830058, None, 95.7509708010217, None, 90.2119488580238, None, 93.7893776670161]"
COC[C@@H]1CCCN1C,"[84.7363053239729, 85.1341460300029, None, None, None, None, None, 80.5094047000152, None, 95.2219807140374, None, None, 93.7322743480176, None, None, 96.2435653659907, None, 96.3797348190036, None, 90.1874760070142, None, 90.2144588940175, None, None]"
CCCC[C@](C)(CC)CO,"[89.2418199439763, None, 86.8485006179906, None, None, None, 88.3758575240224, None, 95.411488431987, 100.027444635997, None, None, 97.087564971, None, 96.7750654890043, None, 94.7281311310002, None, 98.7090482270082, None, None, 95.2527286549955, None, 99.2888665430068, None, None, 94.1884733910072, None, 103.454271285013]"
O/N=C/C[C@@H]1CC=NO1,"[64.0071730180171, None, None, None, None, None, None, None, None, 82.5983821610202, 105.058811798028, 86.1293753040227, None, None, 83.8408499810222, None, 112.275792807034]"
C=C(COCCC)C(N)=O,"[None, None, 74.457707903992, 86.1287477949887, 85.9580653469915, 90.3029376630081, 97.5669818470024, None, None, 108.443595344007, None, 81.4418830740152, None, 94.1068972210348, None, 98.1386425460215, None, 99.9634387180158, None, None, 113.052021440036, None]"
CCN(CC)C[C@H](C)C#N,"[81.4832986680176, 76.3226646520275, None, None, 79.105667067028, None, None, None, None, 99.4771192430665, None, None, 90.9862949640663, None, None, None, None, None, None, None, None, None, 101.428672233062, None, None]"
CCCCNC[C@H](C)C#N,"[88.2183527650277, 87.6667723539935, 81.5240867530216, 84.4420036030026, 84.5599752950258, None, None, None, None, 100.226992498028, None, None, 95.9988368560379, None, 97.4584227900268, None, 90.73842890905, None, 92.2858661030311, 91.0929714940466, None, None, 101.377216495049, None, None]"
O=C(O)Cc1ncccn1,"[None, None, 84.6032734160234, 95.6361366539905, None, None, None, None, None, None, 112.64476809903, None, None, 105.545131273013, 113.968184580006, None]"
C1=NCc2[nH]ccc21,"[None, None, None, None, None, None, None, None, None, 107.507351916017, 79.559356074024, None, 93.2503474360216, 117.580126384018, 117.636602194018]"
c1cc2[nH]ccc2[nH]1,"[None, None, None, None, None, None, None, None, None, 117.539338299014, 118.035070409011, 89.3610466540319, None, None, None]"
CN1CCCCC1=N,"[83.3978286269993, None, None, None, None, None, None, None, 92.4163879749869, None, None, 88.6212135430093, None, 98.0413786510174, None, 97.9522723730284, None, 90.928564135998, None, 94.1803157739922]"
CCN1CCCC1=N,"[82.9058615711, 87.1748052980585, None, None, None, None, None, None, 100.58216259213, None, None, 91.86920012712, None, 89.91952966412, None, 96.7926357411026, None, 94.3271528801208, None, 96.0346048690189]"
CC(C)C(=O)OCC#N,"[81.4261953490191, None, 93.8916616340432, None, 100.87834684006, 81.7330472500291, None, None, None, None, None, 87.3260349670691, None, None, None, 88.803818662012, None]"
C=CCOCC1=CCCC1,"[None, 96.2849809600289, 71.2341941709979, 71.4293494700045, 100.900309655005, None, None, None, None, None, 109.450119780034, None, 106.884862988019, 80.1686673130194, None, 80.9310907480207, None, 112.339798725015, 83.3488829250159, None, 95.0770261350111, None, 85.0042516670098, None]"
C=CCOC(C)(C)C=C,"[None, 94.5637237730229, 71.1118299160214, 70.751012241005, 72.3957133299902, None, 94.2154562780461, None, 109.569973999017, None, 106.663979820042, 78.3714815370268, None, None, None, None, None, None, None, 106.712298013027, 108.518268915033, None]"
C=CCOCC=C(C)C,"[None, 96.0979832779659, 71.7286712629979, 69.8819122759521, 96.0772754810182, None, 98.0445161959738, None, 109.648412623997, None, 106.917493456008, 79.9609618340088, None, 79.886288263019, None, 107.381222607014, 87.597118854991, None, None, None, None, None]"
C=C(C)CO[C@@H]1C=CCC1,"[None, 100.029327162992, 93.3733391999964, 72.9322335249911, None, None, None, None, None, None, 109.676650529033, None, 88.2516107420151, None, None, 80.4817943040136, None, None, 112.149035989033, 111.084780725009, 83.9468990020042, None, 96.6219532930342, None]"
C/C(=C\C=O)C(=O)O,"[None, None, 94.3980613969775, None, 100.111530841999, None, None, 85.6530959730125, None, None, None, None, 113.658822643002]"
CC1=CCOC[C@@H]1O,"[102.54501074399, None, None, None, None, None, None, None, 88.7034172220158, None, None, 109.55052122003, 79.1797131290194, None, 95.8821201820116, None, None, 105.514383332019]"
C=C1CCOC[C@@H]1O,"[None, None, None, None, None, None, None, None, 116.242904705006, None, 85.9172772620232, None, 95.8181142639948, None, 96.6276008740199, None, None, 104.202262013015]"
Nc1ccc(CO)cc1N,"[106.802659309013, None, None, None, 99.4419787389769, 83.7053080370077, None, None, 107.079390778027, None, 84.4602013639923, None, 111.465678688011, 111.657068932991, 83.6049065970115, None, 102.735773480008, 111.837164016, 84.6503365910116, None]"
NC(=O)Cn1cncn1,"[106.179542872016, None, 82.4302097490168, None, None, None, None, None, None, 116.216549327001, None, None, None, 117.403168846001, 116.726086634998]"
COC(=N)Cn1cncn1,"[83.217733544026, 101.483265516031, None, 94.7174634780271, 92.3567746199948, None, None, None, None, None, 102.556305906033, None, None, 100.319236321045, 88.9418706420201, None, 117.098199472022, 116.774404828019]"
C[C@]12CCCC[C@@H]1[C@@H]2CO,"[None, None, None, None, None, None, None, None, 94.1545879050214, None, None, None, None, None, None, None, 94.4626948240283, None, None, None, None, None, None, None, None, None, None]"
C/N=c1\nccnn1O,"[94.5643512819857, None, None, None, None, None, None, 60.3054974269818, None, 85.9505352390106, None, None, 104.829143504001, 113.316202729011, None]"
CCn1nc(C)c(N)c1C,"[None, 78.3921893339746, None, None, 108.410337366984, None, None, None, 107.040485220019, None, 101.630730131015, None, None, 90.198143660023, None, 91.141289686996, None, None, 83.7021704920156, None, 86.772572029004, None, None]"
O=c1[nH]nc2ncccn12,"[None, None, None, None, None, None, None, None, None, None, None, 89.2405649260151, 104.961547903024, 116.062809621997, 114.75382584802]"
CC(C)(C)C#CC#N,"[73.5202094580404, None, None, None, None, None, None, 101.793882471031, None, None, None, None, None, None, None, None]"
C/C=C/C/C=C/CC,"[101.470087826993, None, 85.8940594290105, 85.6951390760133, None, 99.3660501500259, 75.5087854790492, 86.7870047360389, None, None, 107.027307531052, 107.334786941025, 74.0699073420437, None, 107.186067308043, 106.567970943034, 83.5088977200399, None, 100.338061591033, None, None]"
CCC(=O)NCCN(C)C,"[86.5403936989838, 88.0809282939823, None, 102.09445928195, 98.5879389899573, 76.4186735290348, 82.161008387983, 79.5775538350137, None, 100.383869748024, None, None, 91.9564238780068, None, 108.335036286996, 90.3192528970026, None, 91.2165907670199, None, 92.4753738210164, None, None, None, None, None]"
O[C@@H]1CC2CC1C2,"[None, None, None, None, None, None, None, None, 101.734269116039, None, 100.575259993041, None, 106.945731361008, None, None, 106.717945594012, None, None]"
C=c1cc(C)c(=C)cc1C,"[None, None, None, 103.420385798991, None, None, None, None, None, None, 111.052777766019, None, 110.452879162035, 87.9460138590376, None, None, None, None, None, None, None, None]"
CC(C)(C)/N=C/CCCO,"[73.230927808986, None, None, 75.276607149029, None, 88.489436653021, 81.1670341320314, 88.6607466100165, 98.4360818120197, 100.673151397043, None, None, None, None, None, None, None, None, 93.1110404380166, 88.8351941120398, None, 95.6637470500279, None, 89.1244757610228, None, 105.184941107031]"
CN[C@]1(C)CCCCO1,"[82.5099033920296, None, None, None, None, None, None, None, None, 90.4027115940059, None, None, 94.3509982220249, 99.8881376380275, None, None, 98.6130393500009, None, 97.3479812060203, None, 98.4078439070196, None, 93.3030581919955, None]"
CC(C)(C)N[C@@H]1CCCO1,"[83.2365588140141, None, None, 82.0913548890519, None, None, None, None, None, None, 100.011129402038, None, None, None, None, None, None, None, None, 97.901444144014, None, 96.9212750860275, None, 96.5284544520205, None, 91.9432461890401, None]"
O=C(CO)Cc1ccco1,"[None, 84.2336706149935, 90.9009537399964, 72.2909193269695, 103.943728304954, None, None, None, None, None, 77.8556691390094, None, 106.719200612009, 79.0485637480295, None, 118.557785406011, 118.514487285013, 118.250933505001]"
CO[C@@H]1OC[C@@H]2CCC[C@@H]21,"[87.4967174149592, None, None, None, None, None, None, None, None, None, None, 97.4389700110046, None, None, None, 96.2843534509948, None, None, 96.7907532140003, None, 98.5609561030254, None, 97.3605313860242, None, None]"
COC(=O)[C@@H]1CC=C[C@@H]1C,"[92.870704491017, 101.446869994016, None, None, None, None, None, None, None, None, 98.1279748930485, None, None, None, 85.6116803790457, None, 112.438317638052, 112.367409121052, None, 100.259622966053, None, None]"
Nc1ccc(OCO)cc1,"[105.019278730985, None, None, None, None, 62.7910605759842, 96.9601806440006, None, None, None, 89.2374273809873, None, 111.618790884016, 110.358125302989, 92.649821323004, None, 102.819232177011, None, None]"
CC1(c2ccccc2)N=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.276549133017, 111.08038816202, 111.534077169016, None, None]"
CC(C)CC[C@H](N)C(N)=O,"[None, None, 84.7896435889809, 88.0846933479728, None, None, None, 102.630979476987, None, None, None, None, 95.1485621610088, None, None, None, 96.2636456540114, None, 95.8821201820116, None, None, 98.3256402280131, None, 114.648404336001, None]"
CCCNC(=O)C(C)(C)N,"[90.525075849018, 81.6081729589877, 99.9891665869865, 99.9973242040016, None, 82.3210231830071, 75.8281875600275, None, 83.2742093540261, 100.178046796009, None, None, 97.5362339060444, None, 91.6608671390396, None, 109.505340572002, None, None, None, None, None, None, 99.3378122450259, None]"
C[C@](O)(CN)CC(=O)O,"[None, None, None, 92.0599628629951, None, 95.7729336159662, None, 112.334151143994, 100.868306696014, None, None, 106.327007487001, 92.4960816179997, None, 102.786601709022, None, 94.3340554789964, None, 110.942963691011]"
C[C@@H]1C=C(C=O)CCC1,"[None, None, None, 98.649434872016, None, None, None, None, None, 101.00322113103, None, None, None, 108.584784869008, 89.9458850420178, 85.9900683060178, None, 97.2576199100344, None, 97.8186129560091, None]"
CC(=O)/C=C(\O)C(C)C,"[None, None, 109.90945636798, None, 124.391736578978, 109.677278037996, 76.219753176002, None, 94.615179511, None, None, 115.371922212993, 95.9724814779974, 84.1175814500013, None, None, None, None, None, None]"
CCCCC1(CO)CCC1,"[89.3196310599938, 87.0718938219973, 86.5705141310147, 88.0445327720029, 85.5765398750274, 95.3468550050075, None, None, None, None, 100.344336681053, None, None, 97.1158028760357, None, 96.5673600100293, None, 95.9988368560379, None, 94.0033582360109, None, 102.776561565012, None, None, 98.1631153969954, None, None, None]"
COCCN(CCO)N=O,"[82.6661531330274, 85.4937086870225, 77.095128231039, 68.8590726060019, 70.2791254729836, 77.2538880079949, 94.770174234001, 43.4644108849831, None, 95.8193692821343, None, None, 91.7562485070485, None, 87.1672751900062, None, 86.1381604300362, None, 88.1800747160173, None, 103.985771407991]"
C=C(C)C(=O)NCCN,"[None, 100.511254075024, 95.8639224209862, None, 96.830913790006, None, 76.0233428589985, 88.4586887120273, 108.358254120009, None, 88.5685027869997, None, None, 106.119302008026, 89.1935017510269, None, 90.9555470230012, None, 97.8845014010211, None]"
CC(=O)CCCOC=O,"[None, None, 85.9298274419915, 86.2962926979937, 90.9373492619758, 97.8016702129806, 101.679048323965, None, 95.5639731189944, None, None, 91.333934950009, None, 100.44222808502, None, 98.5935865710144, None, 99.275061345006]"
CCC(=O)OCCC=O,"[86.7694344839762, 92.7634004519669, None, 101.176413614985, 93.0733898980403, 80.1561171329798, 82.9943403400193, None, 100.664993780028, None, None, 91.7556209980144, None, 97.406967052014, None, 89.2556251420127, None, 87.4276914250264]"
C=C(C)CNCC#N,"[None, 100.647423528001, 92.3109664630034, 74.2851429289996, 77.2225125580028, None, None, 110.678154893037, None, 88.714712384023, None, None, 81.7343022680259, None, 96.9413553740125, 81.4418830740152, None]"
C/C=C/CNCC#N,"[102.184193069045, None, 95.6198214199961, 72.4942322430269, 77.5475622200382, None, None, 87.1854729510316, None, None, 106.615034118023, 109.150170478043, 81.1764467670433, None, 97.5563141940293, 81.3295589630134, None]"
CC(C)CNCC#N,"[88.0370026640219, None, 82.1528507710036, 86.6646404809911, 75.6719378190296, None, None, None, None, None, 95.9655788790149, None, None, None, 93.3181184080288, None, 95.923535776014, 81.0923605610415, None]"
CC[C@H](C)N[C@H](C)C#N,"[89.8097155890049, None, None, None, None, None, None, None, 98.8056846130139, None, None, 97.330410954029, None, None, 99.5618329579953, None, None, 96.0917081880174, None, 102.152817619017, None, None]"
N[C@H]1CC(=O)N(O)C1=O,"[None, None, None, None, None, None, None, None, None, 100.33931660903, None, None, 96.0785304990507, None, 85.8934319200477]"
C=C(OCC)C(=O)OC,"[None, 101.263637365979, 68.5013924759776, 89.7262568920016, 101.618179951011, None, None, 92.5908354769745, 115.476716216014, None, 95.3518750770305, None, 101.581156920033, None, None, None, None, None]"
C=C(OC(C)C)C(=O)OC,"[None, 99.6804321589812, 66.4274752310059, 85.4309577870026, None, 98.2472016030328, None, 99.4902969319976, 93.5377465580094, 112.298383131013, None, 93.1085304020229, None, None, None, None, None, None, None, None, None]"
C1=CC[C@@H]2C[C@@H]2CC=C1,"[None, None, None, None, None, None, None, None, None, None, 100.919134925028, 103.763633222016, 77.9999962090017, None, None, 106.294377019012, None, None, 77.9930936100191, None, 103.774928384024, 100.926665033009]"
CNCCCC(=O)N(C)C,"[82.8864087919707, None, 82.0016211019931, 86.9062314460232, 85.5056313579924, None, 92.1271063259682, 90.7334088369913, None, 91.3634278730415, None, None, 93.2334046930287, 90.9053463029853, None, 98.6092742960104, None, 94.0027307270125, None, 91.0628510620157, None, None, None, None, None]"
CC(=O)N[C@H](O)C(=O)O,"[95.1328744360127, None, 101.675283270045, None, None, None, None, None, 97.2940154320495, None, None, 111.437440783011, None, None, None]"
C=CC/C=C/C#N,"[None, 82.9441396200033, 89.3936771219852, None, None, None, 109.805289873994, None, 106.610014046, 72.5463154900024, None, 108.044499620016, 105.698243469019]"
CC[C@@H]1OCC(C)=CN1C,"[88.9324580070083, None, None, None, None, 104.992295843982, None, None, 65.9160553959774, None, 99.7431830590368, None, None, 95.9731089870315, None, None, 78.2415871740338, None, 83.7366834870355, None, None, None, 88.7002796770237, None, None]"
C/C=C/N(C)/C=C/C,"[100.83379370103, None, None, 64.0090555449767, None, None, None, 83.9801569790272, None, None, 107.243170627006, 104.523546621024, None, None, None, None, None, None, None, None]"
Cn1ccc2c1C=CCC2,"[72.5067824230308, None, None, None, None, None, None, None, None, None, None, 92.5575775000228, None, None, 117.678017788021, 117.341045455015, 109.64966764203, 109.670375439013, 74.541166601031, None, 82.6310126290092, None]"
CNc1nccnc1C#N,"[86.8252827850492, 109.839175360015, None, None, None, None, None, None, None, None, 91.9344610630266, None, None, 98.8094496670401, 106.662724802045, 109.570601508015]"
C=C(CCCCC)[C@H](C)O,"[None, 97.541253977996, 74.4445302149539, 87.5983738729879, 86.5334911000012, 89.2600177050016, None, None, None, 108.976977994016, None, 84.62272619501, None, 96.2234850780058, None, 96.18959959202, None, None, None, 100.102745716021, None, None, None, 100.104628243016, None, None, 103.729747736031]"
C=Cc1cccnn1,"[None, 112.79411524101, None, None, None, None, None, None, 108.887244207029, None, None, 110.791106513037, 110.867662610987, 108.281698022024]"
c1cnnc(C2CC2)c1,"[None, None, None, None, 111.387240062959, None, None, None, None, None, 110.758476045013, 108.279187985994, None, None, None, None, None, 110.715805433013]"
C=CCn1ccc(=O)cc1,"[None, 92.419525519979, 63.9268518660059, None, None, None, None, None, None, None, 109.882473481013, None, 106.692217725006, 80.4497913450231, None, 110.326749853033, 114.441953875023, None, None]"
CC(C)n1ccc(=O)cc1,"[82.0091512100097, None, 77.008531989008, None, None, None, None, None, None, None, None, None, None, 91.1023841290229, None, None, None, 110.054410947042, 114.339042399033, None, None]"
CC1=CC=C(C)C(=O)C1=O,"[106.540988056031, None, None, None, None, None, None, None, None, None, 79.8975834250261, None, None, 109.291987512041, None, None, None, None]"
C=C(C)CC(=O)NC,"[None, 99.5166523099667, 94.9973324919982, 76.9865691739921, None, 99.5624604669937, 99.0472755780103, 110.473586959019, None, 88.9970914340234, None, None, 88.1650145000197, None, 108.557174473006, 92.4885515100188, None, None]"
C=C1C(=O)N(C)C1(C)C,"[None, None, None, None, 96.1356338180136, None, None, None, None, 108.619297864027, None, 89.1144356170125, None, None, None, None, None, None, None, None]"
CC(C)=C(C#N)NC(C)C,"[None, None, None, None, None, 93.2133244049724, 68.8578175880051, None, None, 78.9142768220119, None, None, None, None, None, 82.3687138669937, 91.5529355909911, None, None, None, None, None, None]"
C[C@@H]1CC[C@H](CC(=O)O)C1,"[None, None, None, None, None, 95.753480837051, None, 111.959528271012, None, None, 100.552042160028, None, None, None, 95.0500432480078, None, 95.0123927080316, None, None, 92.3567746200304, None, 112.83866838004, 95.7710510890423, None]"
CCOC=C1CC1,"[None, 64.9534565900178, 97.6611081969788, None, None, None, None, 101.355253679962, None, None, 96.2611356180177, None, 107.678034364014, 96.0402524500047, None, None, None]"
NCC(CN)(CO)CO,"[89.219857128996, 80.5784306899836, None, None, 87.2400662340008, 97.24695225699, None, None, 101.012006257008, None, 94.4081015410234, None, None, None, None, None, 91.7913890109954, None, 107.316589179999, None, None, None]"
C#CCOCOCCOC,"[None, 118.534567572998, 71.7286712629979, 89.4382302609797, 88.9908163440036, 85.5652447130202, 83.2547565750395, None, 86.6759356430339, None, 84.2870088800372, None, 96.0289572880332, None, 96.8491115510314, None, 94.861163039021, None, 95.5991136230127, None, None]"
C/C=C/[C@H](CC)OC,"[101.474480390017, None, None, None, 90.826907678005, None, 85.4322128049994, 87.0198105750218, None, None, 106.207153268018, 108.348213976034, None, 98.2214737340264, None, 100.106510770011, None, None, 95.0638484460086, None, None]"
CC(C)(CC(=O)O)OO,"[88.5716403319918, None, 85.1291259579799, 97.439597520003, None, 113.437311965991, 73.2390854260011, 49.0279056789905, None, None, None, None, None, None, 95.3355598430004, None, 114.491527086004, None]"
Cc1cc(N)ccc1CO,"[102.789739254014, None, None, 106.130597170033, None, None, None, 100.008619366009, 83.2365588140141, None, 90.1510804850348, None, None, 111.587415434024, 92.7954034110288, None, 112.157821115011, 110.430916347019, 83.1606302250274, None, 103.608010990017]"
C=Cc1ccc(C#N)nc1,"[None, 116.461905345988, None, None, None, None, None, None, None, None, 109.093694668007, None, 100.192479503008, 110.619796556006, None, None]"
C=C(C)[C@H](O)CCC(C)=O,"[None, 100.083292937034, None, None, None, 84.8505119619699, 84.5794280740123, 85.3085935320262, None, 109.979109867018, None, 87.576411057972, None, None, None, 108.404062277, 96.7650253450296, None, 89.1847166250491, None, 95.107146567042, None, None]"
C=C[C@](C)(O)CC(C)=O,"[None, None, None, None, None, 85.0193118829718, 84.9076152810398, None, 109.972207268036, None, 108.044499620016, 101.780077273031, None, None, 105.613529754019, 91.2987944460263, None, 93.0558196460133, None, None]"
O=C1CCC(=O)C(=O)O1,"[None, None, None, None, None, None, None, None, None, 92.8041885370423, None, 88.7448328160182, None]"
N#C/C=C1/C=CCCC1,"[None, None, None, None, None, None, None, None, None, 107.080645796024, 110.047508348024, 108.354489066018, 79.1307674270003, None, 97.7558620560249, None, 85.1987794570181, None]"
COC(=O)C#CC(N)=O,"[95.1535822329961, None, None, 121.177007972033, None, 117.352340617022, None, None, None, None, None, 114.507842319999, None]"
CN(C)CCC(=O)NCO,"[76.4287136730451, None, 79.2625443170243, None, 88.4762589640186, None, None, None, 94.5662338090166, None, None, None, None, None, None, 87.226888544927, None, 91.9168908110353, None, 110.029938096033, 95.2765739970423, None, None]"
C=C(C)OC(=O)OCC,"[None, 104.386122149979, 102.395663601939, None, None, None, 94.6277296909683, 90.8777359069837, 113.071474219023, None, 89.792772846012, None, None, 96.5692425370246, None, 101.637005220999, None, None]"
N#CC1(C#N)CCN=N1,"[None, None, None, None, None, None, None, None, None, 99.5122597470135, None, 86.6552278460149, None]"
CC(C)=C1C=CC=CN1C,"[91.39794086799, None, None, None, None, None, None, None, 42.566445506003, None, None, None, None, None, None, None, 108.009359116034, 110.360635339018, 114.409323407034, 105.386371496021, 88.8157413330176, None, None]"
N#C[C@@H]1CC=NN1,"[None, None, None, None, None, None, None, None, 82.257017265026, None, 111.882972173027, 89.4746257830305]"
C[C@@H]1CN=N[C@@H]1C,"[None, None, None, None, None, None, None, 100.124708531001, None, None, None, 85.9699880179971, None, None, 100.53886447099, None, None]"
CO[C@H]1CCC[C@H]1N(C)C,"[78.7103363969917, None, None, None, None, None, None, 78.4618428329771, None, None, 94.541760958007, None, None, None, 95.9806390950125, None, 95.2878691590138, None, 95.961186316026, None, None, 91.8510023660233, None, None, None, None, None]"
O=CC(C=O)N1CCCC1,"[None, 54.4621336189676, None, None, 66.1934143739548, None, None, None, None, None, None, 71.1206150419993, None, 90.0155385410203, None, 96.4851563310228, None, None, None, None, None]"
CC(C)NC(C=O)C=O,"[82.748984320961, None, 84.9013401909843, 75.2922948739537, 55.1731013160274, None, None, None, None, None, None, 90.0851920400228, None, None, None, 99.4601765000023, 65.3061166480192, None, None]"
O=CO[C@@H]1C=CCCCC1,"[None, 101.052794342012, None, None, None, None, None, None, None, None, 97.6705208320263, None, 106.614406609024, 104.714936866004, 82.9328444580318, None, 96.4763712050094, None, 96.1902271010184, None, 97.0699947190087, None]"
N#C/C(=C\C=C\N)C(=O)O,"[None, None, None, None, None, 113.585404090045, None, None, None, 109.895023661017, 112.204256781036, 109.412469240022, 97.3824942010401, None, 113.006213283045]"
C[C@@H]1C(=O)N=CNC1=O,"[None, None, None, None, None, None, None, None, None, 102.805426979046, None, None, None, 103.255978441014, 115.728974834019]"
CNC(=O)COCC(=O)O,"[100.235150115043, 98.0463987230048, None, 85.6348982120941, 82.6862334210481, 76.9501736520483, 87.6266117780592, None, 110.293491876045, 93.116688019038, None, None, 107.108256192026, None, None, 84.8442368721641, None, None]"
CC1(C)C(=O)C=C[C@@H]2O[C@@H]21,"[76.8842852070007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.501446700992, 108.479363356988, None, None]"
C/C=C/[C@@H]1CC(=O)O1,"[102.644784675023, None, None, None, None, None, None, None, 87.1333897040204, None, None, 106.570480979028, 109.121932573007, None, 99.2932591060313, None]"
CCC/C=C/C=C/CCO,"[89.6773111900182, 68.748003512997, 100.816850958001, None, 115.897774755021, None, 102.556305906033, 68.4725270620148, 97.1283530560041, 99.8291517920338, None, None, 97.2971529770416, None, 78.5547141650279, None, 106.770656350022, 107.888249879018, None, 107.113903773011, 80.3782553190253, None, 93.4555428790385, None, 105.164860819046]"
NCc1ccc(O)cc1O,"[81.5623648019963, 101.916246726008, None, None, None, 112.984250467993, None, None, 118.832006838996, None, None, None, 85.8990795009978, None, 110.58591107002, 113.009978337, 88.7893859550128, 114.116904213023, 91.4261787730258]"
OC1C=CC(O)C=C1,"[72.2990769439845, None, None, None, None, None, None, None, 104.434440342999, 69.3020939600249, None, None, None, None, None, None]"
O=CC1(O)CCCC1,"[None, 81.1940170189989, 85.3820120850192, None, None, None, None, None, 90.3518833650272, 104.927662417038, None, None, None, None, None, None, None, None]"
COc1cc(C)cc(N)c1,"[68.4744095890457, 101.504600822048, None, None, 101.928169397049, None, None, 105.428414599058, None, None, 96.2579980730613, None, None, None, 90.4541673320543, None, None, 112.755209683036, 92.15346170408, None, 114.17902760408]"
CCC1(CC)CNC(=O)O1,"[None, 85.8859018119597, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.785467220013]"
C1=CN[C@@H]2C[C@@H]2N=C1,"[None, None, None, None, None, None, None, None, None, 110.774163770044, 104.800278090039, 82.6266200660203, None, 106.243548790033, None, None, 98.1907257930327]"
C/C=C/C(C)(C)O,"[100.467328445028, None, 94.9182663579838, None, None, 82.4791554510002, 87.1377822670093, None, None, 105.612902244984, 107.839931685998, None, None, None, None, None, None, 104.817220832996]"
CCC[C@H](C)/C=C/C(C)=O,"[89.0667449329902, 88.2447081429968, None, None, None, None, 96.316356410021, 84.2499858490237, None, 100.12721856703, None, None, 96.7675353810233, None, 97.2777001980194, None, None, 100.624833204022, None, None, 105.025553821005, None, 94.767036689009, None, None]"
CCCCCC[C@H](N)C#N,"[89.3058258620287, 87.7094429659928, None, 87.9993521239742, 90.241441780985, None, None, None, None, 100.186204413024, None, None, 96.8698193480147, None, 96.6658789230303, None, 95.9166331770314, None, 97.5393714510364, None, 98.9506391920403, None, None, 101.820865358035, None]"
C#CCCCCCO,"[None, 124.847308112969, 78.5773044889709, 88.0075097409893, 88.1750546439943, 85.5721473120028, 95.0381205770023, 131.562909430992, 88.5038693600202, None, 98.1066395869953, None, 93.7969077749971, None, 97.4910532580158, None, 93.2032842609977, None, 103.926785561997]"
C=CC1(C=C)CN=NC1,"[None, 80.7717034619594, None, None, None, None, None, None, None, 108.631220534997, None, 106.379090734012, None, None, None, 84.9408732580272, None, None, None]"
NC1=NNCN1N,"[115.808040967998, None, None, None, None, 40.2653700029985, None, 77.2112173960313, None, 76.3741203900046, 85.002996649013, None, 80.3901779900309, None]"
C=C1CC(=O)C[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 110.196855490004, None, 79.5788088530106, None, 89.9465125510162, None, None, 100.445365630012, None, None, 86.4199119710026, None]"
Cn1c(C#N)cccc1=O,"[84.9076152810041, None, None, None, None, None, None, None, None, None, 92.5619700630474, None, None, 116.022021537028, 110.697607672024, 114.478349397038]"
Cn1c(C=O)cccc1=O,"[80.8394744340023, None, None, None, None, None, None, None, None, None, 91.3615453460106, None, None, 90.0619742070101, 114.571220729017, 110.453506671034, 114.193460311008]"
Cn1c(CO)cccc1=O,"[78.5227112060017, None, None, 80.5765481630241, None, None, None, None, None, None, 92.8330539510407, None, None, 81.4330979480373, None, 104.557432107045, 114.352220088035, 109.827880198044, 114.336532363039]"
CC(C)(C)NC(=O)NO,"[84.4294534229986, None, None, None, 98.837060063006, None, None, None, 101.726111499024, None, None, None, None, None, None, None, None, None, 88.007509741025, 71.4230743800204]"
OCC1=CCCO1,"[81.4443931100088, 104.431302798007, None, None, None, None, None, 104.697366614013, 79.6359121720091, None, 116.817075440018, 81.5473045859987, None, 92.5243195229998, None]"
OC[C@@H]1C=CCO1,"[98.0639689749961, None, None, None, None, None, None, 104.443225469013, 94.4909327289927, None, None, 114.824106855985, 114.621421448997, 79.447659471985, None]"
CCN/C(=N/C)N(C)C,"[83.6569898439514, 78.7410843379498, 87.3536453629637, None, 76.853537266007, 83.923053659993, 80.5144247719669, None, 100.1931070119, None, None, 91.8020566640042, None, 95.0381205770023, 86.1080399980053, None, None, 90.0080084330037, None, None, None, None, None]"
O=CC1=CCCO1,"[None, 100.206284701009, None, None, None, None, None, None, 117.843680163995, 73.7674480039869, None, None, None]"
C=C1CCO[C@H](CC)C1,"[None, None, None, None, None, None, 90.7949047189788, None, None, 110.418993676014, None, 86.5435312440115, None, 95.3631702390377, None, None, 98.3909011640267, None, 100.188086940019, None, None, 86.9827875440083, None]"
CC[C@@H]1CC(C)=CCO1,"[90.8438504208909, None, None, None, 101.070364593968, None, None, None, None, 100.183066868032, None, None, 98.3764684570275, None, None, 87.2363011800103, None, 88.1907423690261, None, None, 110.253331300004, 79.0002455550088, None]"
CC[C@@H]1C=C(C)CCO1,"[91.2868717749851, None, None, None, 100.904074709031, None, None, None, None, 100.016149474025, None, None, 98.6883404300248, None, None, 109.780189514021, 88.0828108210489, None, None, 86.7556292860467, None, 94.9101087410401, None]"
CC1=C[C@H](C)CC(=O)C1,"[100.926037524011, None, None, None, None, None, None, None, None, 88.6438038670236, None, None, 108.872183991031, None, 101.048401779023, None, None, 89.1633813190316, None, 80.2602836270378, None]"
CC(C)(C)[C@@H]1CC1(C)C,"[81.0798103810019, None, None, None, None, None, 91.0691261519641, None, None, 98.276694525994, None, None, None, None, None, None, None, None, None, 106.58554119499, None, None, None, None, None, None, None]"
C#CC/C=C(\C)[C@H](O)C#C,"[None, 108.470578230975, 88.6839644429936, None, 100.376339639972, None, None, None, None, 131.614365169005, 76.2454810450083, None, 108.174393983009, 88.6965146229976, None, None, None, 106.261746550987, None]"
OC1CC(O)C1,"[97.0379917600182, None, None, None, None, None, 102.772169002023, 94.2976599570169, None, None, None, None, None, None]"
CC[C@](C)(O)[C@H](C)O,"[89.2989232630104, None, None, None, None, None, None, 98.9801321150015, None, None, 96.7129420980185, None, 100.048152433016, None, None, 104.443225469013, None, 100.597850317019, None, None, 104.224852337029]"
C[C@H](CCO)C(C)(C)O,"[None, None, 86.2335417980451, None, None, 83.5816887639988, None, 97.3310384630274, 98.6299820930295, None, None, None, 95.5740132630404, None, 92.1453040870293, None, 103.739787880005, None, None, None, None, None, None, 104.573119832041]"
CC(=O)N1OC(=O)CC1=O,"[91.3565252739876, None, 79.3974587520047, None, None, None, None, None, None, None, 96.9055873610315, None, None, 93.5848097330689, None]"
CN1C(=O)CC[C@@H]1CCO,"[94.022183505999, None, None, None, None, None, None, 86.8296753480025, 94.2393016199859, None, 92.208682496012, None, None, 94.0648541179983, None, 96.8742119110037, None, None, 98.8332950090155, None, 92.3454794579876, None, 104.148923748007]"
C[C@H](CO)OC=O,"[None, None, 97.0649746469857, None, 101.551663997001, None, 102.218706063993, None, None, None, 94.7406813110042, None, 104.152061292999, 98.1788031219915]"
C[C@H](O)COC=O,"[None, None, None, 96.8196186279988, 100.236405133004, None, 101.797647525022, None, None, None, 105.684438271018, 97.9905504220388, None, 98.0758916460373]"
CCC(CC)CC(=O)OC,"[None, 85.6825888959737, None, None, 82.6987836009807, 92.911492576021, None, None, 92.3517545480074, None, None, None, None, None, 95.5313426510054, None, None, None, None, None, 90.8708333080011, None, 98.1725280320073, None, None]"
COC(=O)[C@@H]1O[C@@H]1C(=O)O,"[95.1052640400111, 100.960550518995, None, None, None, None, None, None, 110.768516189059, None, 98.9016934900569, None, None, None, None, 113.462412326034]"
CCC1=NNCCN1N,"[75.0230935129913, 99.0340978889723, None, None, None, None, None, 47.4365428550133, None, 98.9487566650094, None, None, 84.536757462013, None, 84.5436600609956, 88.398447848001, None, 89.2380548899858, None, 76.9664888860071, None]"
C/C(NO)=C1/C=CC=N1,"[98.4969501850087, 88.2221178189825, 44.627185062008, None, None, None, None, None, None, 84.2123353090117, None, None, 68.3269449740257, 68.6350518930325, 114.285704134025, 115.799883351018, 110.294746894006]"
Cc1nnc(C)occo1,"[103.962553575014, None, None, None, None, None, None, None, None, None, 90.9392317890067, None, None, None, None, None, 109.80654489199, None]"
Cc1nncocco1,"[104.202889522013, None, None, None, None, None, None, None, None, 91.1161893270237, None, None, 107.584535523036, 110.423386239038, 109.824742653016]"
Cc1cocnnco1,"[122.553762717981, None, None, None, None, None, None, None, None, 87.982409381017, None, None, 110.319847254014, 107.373692498998, 107.400047877002]"
C=CCC(=O)[C@H](O)CC=C,"[None, 94.2160837870089, 73.2070824669749, None, None, None, None, 101.442477431027, None, 109.553031256024, None, 106.418623801019, 80.1592546780432, None, None, 106.114281936038, 86.2128340010261, None, 107.378712571021, 109.026551205034, None]"
N[C@H]1CC[C@@H](N)C1,"[None, None, None, None, None, None, None, 97.2538548560082, None, None, 95.8651774390187, None, 94.9885473660204, None, None, 98.5659761750127, None, 95.6229589650238, None]"
COC(=O)N1CC=CC1,"[91.5077549429981, 100.034347235015, None, 98.4279241950046, None, None, None, None, None, None, None, None, 78.6557431140225, None, 114.571220729017, None, None, None]"
OCC1C2C=CC1C=C2,"[None, 89.5825573310077, None, None, None, None, None, None, None, None, 101.955779793015, 92.2419404729993, None, 99.5179073279992, None, None, None, None, None, None]"
NNCN1CCOCC1,"[68.5835961550197, 63.9017515060336, 77.1239936450018, None, None, None, None, None, None, 81.2630430090387, None, 77.6429435880114, 91.0760287510181, None, 92.3894050880194, None, 95.5332251780364, None, None, None, None, None]"
NNCCCN1CCCC1,"[66.435632848021, 66.8673590400368, 80.3744902650348, None, 77.5751726160398, None, None, None, None, None, 80.0783060170336, None, 77.5764276340367, 90.3324305860406, None, 96.5949704060309, None, 90.3932989590296, None, 89.6791937170491, None, 95.7741886340344, None, None, None, None, None]"
COCc1nc[nH]c1C,"[84.3491322709874, None, 104.398044820948, None, None, None, None, 112.87882895601, None, 96.0615877560221, None, None, 85.6512134460172, None, 115.189944603025, 91.4506516239996, 87.6479470840054, None, None]"
COC1=NCC(C)=C1C,"[76.2254007570234, 109.284457403989, None, None, None, 107.932803018013, None, 109.46769003199, None, None, None, None, 77.9993687000033, None, None, None, None, 87.9874294530043, None, None]"
CN1C[C@@H]2C[C@]2(C(=O)O)C1,"[86.1350228850085, None, None, None, None, None, None, 111.055915310975, None, None, None, 91.4876746550132, None, None, 89.6390331410078, None, None, 112.397529553012, None, 112.127073174017, 90.1906135520063, None]"
CC#CC#CCCCC,"[None, None, 162.655980380999, None, 122.037950319999, 74.7124765580265, None, 89.3817544509796, 87.4339665150106, None, None, 84.6434339920291, None, None, None, 97.0907025160278, None, None, None, None]"
C=CC1=CC(C)(C)CCC1,"[None, 113.485002649977, None, None, 66.1902768289628, None, None, None, None, None, 109.119422537013, None, 106.834034759005, 108.37205931801, None, None, None, None, None, None, 97.7809624159972, None, 96.3031787210186, None, 86.6125572340156, None]"
CC1(C)CN[C@H](C(=O)O)C1,"[90.2797198299954, None, None, None, None, None, None, 111.879207119001, None, None, None, None, None, None, None, None, 93.013149034014, None, 94.0711292080181, None, None, 97.6504405440057, None]"
COCCCNCCN,"[83.8220247109984, 85.7352996519833, 85.9706155269955, 83.289269569988, 82.4151495329834, 84.9653461089654, 75.2006785600067, 87.7709388480159, 95.3004193390178, None, None, 93.6946238080056, None, 98.7611314740194, None, 91.9143807750059, None, 93.8282832249892, 90.3437257480121, None, 90.5225658130243, None, 99.5674805390167, None]"
CNCC(C)(C)N,"[81.6169580850012, 84.785251025992, 74.0052739149928, 81.6803364939838, None, 88.190114859992, 91.5811734959911, None, None, 92.1409115240047, 90.1171949990133, None, None, None, None, None, None, None, 98.8671804950013, None]"
CCn1ccnc1CO,"[84.8768673400104, 80.9041078609105, None, None, None, None, 106.481374700932, 84.4727515439963, None, 101.173276069993, None, None, 91.5636032439998, None, 118.917975571993, 115.922247605995, 80.8934402080087, None, 104.225479845992]"
O=NN1CCCN(O)C1=O,"[None, 45.4774597569657, None, None, None, None, 72.1120792619929, None, None, None, 90.9574295499965, None, 99.1809349949939, None, 90.6530876849801, None, 79.4118914589683]"
CN1CCCN(O)C1=O,"[91.9043406310313, None, None, None, None, 70.7754850920146, None, None, None, 93.2396797829772, None, None, 89.9283147900265, None, 97.9987080390538, None, 90.2803473390294, None, 77.7107145600186]"
CCN1CCCN(O)C1=O,"[84.07742087396, 91.9118707390123, None, None, None, None, 70.7158717370224, None, None, None, 100.577142520036, None, None, 93.1907340810294, None, 89.5612220250259, None, 97.9422322290181, None, 90.1736708090491, None, 77.6128231560161]"
O=C1NCCCN1O,"[None, None, None, None, None, None, 71.5661464319802, None, 105.96618981202, 90.2684246680239, None, None, None, 90.3349406219986, None, 77.7000469070099]"
OCCOCC1CCC1,"[97.7119364259931, 85.4209176430279, 87.8449849100073, None, 87.0066328860194, None, None, None, None, 104.628340624009, 94.0447738300133, None, 95.5972310960174, None, 94.034733686003, None, 97.8663036400314, None, None, 98.301794886002, None, None, None]"
CCc1[nH]nc(N)c1C#N,"[None, None, None, None, None, 113.815072384, None, None, None, None, 100.19812708403, None, None, 86.2567596310221, None, 92.589580459049, 94.8762232550187, None]"
CC1=CC(C)=NC(C)(C)C1,"[101.923149324955, None, None, 95.2451985469788, None, None, 66.2844031789748, None, None, None, 84.2010401470046, None, None, 111.185809674004, 91.3075795720042, None, None, None, None, None, None, None, None, None, None]"
CC1(C)C=CC=CC1(C)C,"[63.0131987620298, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.898539369036, 109.704260925035, None, None, None, None, None, None, None, None]"
OCCN[C@@H]1CCCCO1,"[94.0190459609713, 79.5731612719892, 85.3274188019786, None, None, None, None, None, None, None, 102.942223940986, 88.8740996700129, None, 88.4135080639987, None, 95.256493708986, None, 95.3819955089901, None, 93.6732885019882, None, 95.1686424489938, None, 90.9172689739908, None]"
CCCCC(C)(C)NC,"[89.0636073880338, 86.1049024529775, 87.5274653560242, 78.7097088879933, 81.6194681209948, None, 80.6857347289981, 81.8453713609952, 100.022424564045, None, None, 96.9589256260395, None, 96.1400263810381, None, 96.4732336600173, None, None, None, None, None, None, None, 94.3509982220249, 90.2069287860365, None, None]"
CN[C@H](C)CCC(C)C,"[81.851018941981, None, None, None, 86.9250567160113, 84.0598506220043, 87.1672751899705, None, 90.1391578140292, None, None, 92.5720102070221, None, 99.4143683430109, None, None, 95.5068698000316, None, 95.6480593250318, None, 94.5881966240324, None, None, None, None, None, None]"
O=C1CNC(=O)N1CCO,"[None, None, None, None, None, None, 112.694968819046, 84.0560855680138, None, None, 84.0454179150408, None, 107.480369029014, 94.6547125780072, None, 91.689105044004, None, 104.681051380019]"
C#Cc1ccc(C=O)cc1,"[None, 138.301728582029, None, None, None, 98.9054585440474, None, None, None, None, 131.830855774029, 112.836785853045, 111.953253181028, 90.2659146320302, None, None]"
C/C(N=O)=C(/C)NCCN,"[None, 65.6274012559928, None, None, 98.5672311929739, 106.175150308992, 58.0972932559925, 73.55032989, 90.1881035160127, 90.0820544950307, None, None, 87.206180748015, None, None, 72.1133342800254, 86.2529945770317, None, 92.1013784570332, None, 99.9050803810204, None]"
COC1(OC)CCC1=O,"[None, 71.4249569070156, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.558944759046, None, 91.3125996440628, None]"
COC1(OC)CCC[C@@H]1O,"[None, 89.1558512110149, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.5395002680205, None, 95.208803025035, None, 95.3236371720305, None, None, 106.361520482021]"
CC(C)=C1CCC(=O)OC1,"[97.8920315090021, None, None, None, None, None, None, None, None, None, 85.7014141659975, None, None, None, None, None, 83.2371863230125, None, 92.310338954005, None, 80.2960516400189, None]"
CC1(C)C(=O)CC[C@]12CO2,"[75.4253267819745, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.9609452580155, None, 95.3587776760131, None, 102.568228577003, None]"
O=C=Nc1ccoc1,"[None, None, 112.088795125007, None, None, None, None, None, 118.963156219986, 118.186927586984, 119.327111439995]"
CC(C)C(=O)[C@H](C)N(C)C,"[78.2591574260251, None, 79.1954008540155, None, None, None, None, 79.1985383990076, None, None, None, None, 85.2270173620181, None, None, None, None, 100.387007293016, None, None, 90.8162400250319, None, None, None, None, None]"
CC(C)(C)C1=CCOC1=O,"[75.226406429013, None, None, 107.420128164987, None, None, None, None, None, None, 101.231006898026, None, None, None, None, None, None, None, None, 114.238013450038, 78.5634992910414, None]"
C=C(CC)C[C@H](C)O,"[None, 96.1506940339755, 76.7004250700012, 98.9173812149816, None, None, None, 110.332397434018, None, 85.1598738990093, None, 99.7532232030115, None, None, 88.1687795540102, None, None, None, None, None, 105.377586370008]"
O=C1C2CCC(CC2)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 103.993301516043, None, None, None, None, 102.190468159029, None, None, None, None, None, 104.492171171032]"
OCCCC1=CCCCC1,"[95.0795361710047, 85.2558827760166, 75.2628019510282, 97.3166057560282, None, None, None, None, None, None, 101.544761398018, 93.0646047720268, None, 97.5644718110444, None, 83.7592738110142, None, 107.630971189026, 82.9253143500152, None, 96.6859592110152, None, 97.546274050019, None, 84.145819355037, None]"
CCOCCC[C@H](C)O,"[88.7385577259984, 87.6492021019665, 88.2773386110215, 87.0574611149981, 92.0561978090046, None, None, None, 101.480755480002, None, None, 94.5913341690245, None, 94.1144273290158, None, 96.6250908380262, None, 97.1923589740208, None, None, 101.307562996011, None, None, 106.310692253006]"
CC1=C(C)C1=C(C#N)C#N,"[111.759352900018, None, None, None, None, None, None, None, None, None, 89.9810255460361, None, None, None, None, None]"
CCC/C(=C\C(=O)O)CC,"[89.8586612909884, 74.1784663989836, 96.8880171090045, None, 107.952883306033, None, 111.697857017995, 96.359654530983, 74.9421448519817, 100.285350835023, None, None, 97.0938400610199, None, 84.2895189159952, None, 112.534326515023, 112.607117559018, 82.7860073520102, None, 100.070742756995, None, None]"
CC(=O)[C@@H]1CCCC[C@@H]1O,"[85.6436833379649, None, None, None, None, None, None, None, None, None, 94.5486635570253, None, None, None, 98.162487887997, None, 97.4816406230038, None, 98.175038068001, None, 99.2468234400059, None, None, 107.642266350997]"
NCc1cc(O)cc(O)c1,"[76.2323033560416, 94.064854118034, None, None, 112.989270540016, None, None, None, None, None, 99.4526463920213, None, 78.925571984019, None, 112.763994809014, 88.7285175820238, 113.712160908046, None, None]"
C[C@H](N)c1cccc(O)c1,"[None, None, None, None, None, None, None, 113.800012168002, None, None, 101.586176992021, None, None, None, 100.174909251017, None, 111.965803361032, 110.830639580044, 113.116654867016, 89.4307001530344, 112.288970496036]"
CC(C)C[C@H](C#N)C=O,"[88.1606219370308, None, 88.5239496480052, None, None, None, None, None, None, None, None, 95.4598066250077, None, None, None, 98.9707194800253, None, None, 90.4246744090218]"
COC(=O)C1=CCOC1=O,"[94.0504214108921, None, None, 109.783327058906, None, None, None, None, None, None, None, None, None, 116.433039932025, 76.3383523768809, None]"
CC[C@H](N)CN(C)C,"[89.673546135992, None, None, None, 80.5056396460247, 78.8257980529856, None, 99.8272692650386, None, None, 97.4508926820101, None, None, 101.135625530017, None, 94.1106622750253, None, 92.6121707830277, None, None, None, None, None]"
CN(C)/C(CC#N)=N/C#N,"[87.2927769900104, None, 104.888129350031, 87.7094429660285, None, None, None, None, None, 91.337072495001, None, None, None, None, None, 90.0224411400029, None]"
N#CCCO[C@@H]1CCCO1,"[None, None, 80.670047004002, 87.6956377680277, None, None, None, None, None, None, 92.9328278820028, None, 96.4876663670165, None, None, 98.4003137990029, None, 96.9677107520173, None, 93.7573747079899, None]"
C=C/C=C/CCC=C(C)C,"[None, 115.010477028978, None, None, 54.5895179460027, 99.851114607014, None, 98.0576938849762, None, 110.213170723998, None, 107.003462189005, 107.988023810016, 106.31696734299, 79.3165100909951, None, 83.4172814059859, None, 106.37344315299, 87.2124558379991, None, None, None, None, None]"
C=C(C)C(=C)CCCC,"[None, None, 105.838805485021, None, None, 76.2034379420075, 87.347997781978, 89.2016593680063, 107.952255796999, None, 88.6187035070157, None, None, 108.259107698009, None, 86.661502935999, None, 97.639772890997, None, 97.0329716879952, None, 99.5888158449985, None, None]"
CC=C=NC,"[None, None, None, 51.9056619530015, 87.6165716339954, None, None, None, 91.901830595002, None, None]"
CCC[C@H](C#N)C=O,"[89.7745750849866, 90.0519340629641, None, None, None, None, None, 99.4200159239967, None, None, 97.5356063970103, None, 99.1583446710153, None, None, 90.6173196719991]"
CCOC(=O)[C@H](C)C(C)=N,"[90.3456082749717, 94.8937935069743, 100.006109329979, None, None, None, None, 92.1666393930111, None, 101.518406020014, None, None, 96.2046598080176, None, None, 99.6703920150066, None, None, 91.8873978880027, None, None, 89.8862716870256]"
C[C@H](C(=O)O)n1cccc1,"[None, None, None, 110.441583999992, None, None, None, None, None, None, 101.214064155033, None, None, None, 94.9552893890331, 118.223323109035, 117.590166528028, None, None]"
C=C(CCCCC)C(C)=O,"[None, None, 76.5667656529462, 87.9340911879963, None, 89.2531151060191, 92.5757752609769, 84.744462940988, None, 108.645025732998, None, 86.2423269240229, None, 97.064347138023, None, 96.3985600889918, None, 97.0988601330072, None, 100.104628243016, None, None, 95.4058408510013, None, None]"
CCC[C@]1(C(C)=O)CO1,"[88.5063793959782, 85.4962187229805, None, None, 86.1802035330014, None, None, None, None, 99.7751860180274, None, None, 96.0672353370079, None, 96.7367874400296, None, 94.2443216920089, None, None, 101.651437927999, None]"
c1coc(-c2cc[nH]c2)c1,"[None, None, None, 132.340393081991, None, None, None, None, None, None, None, 118.095938782, 117.841170128001, 118.001184922989, 118.286074009019, 91.5002248350172, 119.080500403011, 118.295486643995]"
CN(C)c1cccc(N)n1,"[76.3195271070354, None, 96.9193925590323, None, None, None, None, 106.247941353022, None, None, 90.0073809240409, None, None, None, None, None, 111.606240704012, 109.861138175031, 113.570971383046, 95.7992889940423, None]"
CC[C@H](N)[C@H](O)C(C)C,"[88.8628045080058, None, None, None, None, None, 87.8870280129725, None, 98.773054145025, None, None, 96.9118624510156, None, None, 99.6515667450184, None, None, 104.606377809029, 95.314852046017, None, None, None, None, None, None]"
CCC[C@H](O)C(C)(C)N,"[89.3453589290359, 87.315367313989, None, None, None, 84.0491829689956, None, 88.5164195400242, 100.023052073044, None, None, 97.2425596940367, None, 97.2601299460281, None, None, 105.388254023017, None, None, None, None, None, None, 100.132238639018, None]"
CCCC(CCC)[C@H](C)N,"[None, None, 84.2487308310268, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.5528067740427, None, None, None, None, None, None, None, None, 99.815346594033, None, None, 99.0165276370166, None]"
C1CNC[C@]2(C1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 98.1731555410058, None, 90.7453315079969, None, 94.4532821890164, 92.2990437919978, None, 98.3538781330132, None, 96.78071306999, None, 96.425542975995, None, 92.1145561459999, None]"
C/C=C/CCCCCCO,"[101.359018734024, None, 99.6484291999907, 73.9224427269523, 88.1474442479927, 86.4017142099772, 87.895813138986, None, 94.8693206560004, 86.7286463990079, None, None, 107.055545436016, 106.370933116997, 83.6155742500203, None, 95.4943196199919, None, 96.4807637679983, None, 95.850117223021, None, 97.2262444600066, None, 93.1995192070072, None, 103.431680960998]"
CN(N)C(=O)O,"[80.3594300489658, None, 84.5838206370012, None, 109.748186555031, None, None, None, 82.0549593670368, None, 110.364400393044]"
O=C(O)CC(=O)C1CC1,"[None, 110.776046297004, 86.5686316040195, 78.2792377139744, None, None, None, None, None, 112.315325874006, 91.6934976070286, None, 102.356130535003, None, None, None, None]"
CCCn1[nH]c(C)cc1=O,"[90.3587859640098, 82.8550333420143, 70.3820369490092, None, None, 109.52855840505, None, None, None, None, 99.8529971340449, None, None, 97.7087988810367, None, 92.8230138070304, None, 71.7192586280573, 91.0364956840465, None, None, 119.608235471998]"
OC1=CC=C(O)CC1,"[None, None, None, None, None, None, None, None, 68.2648215830042, 111.529684605992, None, None, 76.669049620009, None, None, None]"
C=C1CCCC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 108.698991507005, None, 84.1790773320243, None, 95.4221560849958, None, 95.7585009090026, None, 96.0289572879975, None, None, 103.446741176996, 86.0408965349964, None]"
C=C1CCC[C@@H]1CO,"[None, None, None, None, None, None, 96.6533287430263, None, 109.844822941037, None, 83.7147206720196, None, 96.6206982750373, None, 98.335052863025, None, None, 95.609153767023, None, 104.313958615018]"
NCCCN1CCC(=O)C1,"[None, 80.9900765940144, 83.4141438609938, 80.7001674359616, None, None, None, None, None, None, 98.4392193570117, None, 90.3512558560288, None, 97.1471783260279, None, 90.6091620550197, None, 90.8564006010019, None, 91.8641800550257, None, 75.5138055510008, None]"
C=C(C)/C(C)=C\C(=O)O,"[None, None, None, None, None, 102.495437533008, None, 111.844066615018, 110.570223345024, None, 89.1803240620245, None, None, 86.364691179035, None, None, 110.648034461042, 112.108247904029]"
CC1=C(C)C[C@H](CO)OC1,"[101.511503421031, None, 99.8900201649871, None, None, None, 98.089069335004, None, None, None, 87.0838164930386, None, None, 86.793279826023, None, None, 85.809345714046, None, None, 93.8809939810345, None, 104.578767413027, 80.0262227700224, None]"
CCC[C@](C)(CC)NC,"[87.8098444059533, 87.3316825479835, None, None, None, 89.1395359770205, None, 81.8547839960071, 99.9389658670062, None, None, 96.1117884760024, None, 97.1584734879994, None, 99.3905230009998, None, None, 96.9476304639966, None, 98.7994095229941, None, None, 94.4457520809997, 89.9471400600146, None, None]"
CC#CC(=O)NC,"[127.642860708009, None, 119.23612263501, None, None, None, 90.2445793260128, None, None, None, 91.9231659010194, None, None]"
CCC(CC)(CC)C(N)=O,"[87.6786950249634, 77.5130492249827, None, None, None, None, 82.8224028740253, None, None, 98.9650718990039, None, None, 94.8291600799948, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1O[C@@H]2N=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 105.474222756049, None]"
CCCC(=O)[C@H](C)N,"[89.5913424569855, 82.4364848389652, 83.5848263089909, None, None, None, None, 100.316726285016, None, None, 97.7803349069988, None, 89.787752773989, None, None, None, None, None, 100.325511410993, None]"
CC(C)N1CC=C[C@@H](C)O1,"[84.8335692190127, None, 72.0995290820246, None, None, None, None, None, None, None, None, None, None, 92.5745202430157, None, None, None, 79.150847715021, None, 109.43129451001, 110.285961768029, None, 102.069358922014, None, None]"
CCN1CC=C[C@H](C)O1,"[85.467353308982, 73.4869514809817, None, None, None, None, None, None, None, 101.057814413999, None, None, 94.0686191719888, None, 80.0124175720216, None, 109.526675878019, 110.201875561991, None, 102.057436251008, None, None]"
CC(C)(C#N)NCCO,"[73.7166197750439, None, None, None, 72.9548238490411, 87.7514860690293, 82.583949454021, 97.071877246004, None, None, None, None, None, None, 95.474866841041, 91.1306220340229, None, 92.8870197250115, None, 105.070734469034]"
C=C=C1C=CC(C)=C1,"[None, None, None, None, None, 107.445228525031, None, None, 80.8721049020269, None, 116.244787232037, 114.391125646008, 83.9161510610104, None, None, 116.680905987041]"
CC(=O)C(C)(C)CCO,"[86.4726227269765, None, 80.8501420869754, 76.4086333849888, None, 77.7584052440052, 87.89644064802, 97.8368107169989, 95.3085769560328, None, None, None, None, None, None, None, None, 99.2204680620368, None, 91.7606410700374, None, 106.039608365013]"
Cc1cnc(C)c(C#N)c1,"[105.395156621999, None, None, None, 102.555050888036, None, None, None, None, None, 90.3594134730082, None, None, 105.890261223033, 90.7572541790382, None, None, 112.063694765035]"
C=C1OCCC1(C)C,"[None, None, None, None, None, 75.7233935570067, None, None, 112.806665421014, None, 93.6400305250008, None, None, None, None, None, None, None, None, None]"
COc1ocnc1C(N)=O,"[53.6087213790534, 109.746304028, None, None, None, None, 108.636868116019, 103.828266649032, None, None, 98.0275734530523, None, None, 117.720688400056, 114.588790981044, None]"
C/C=C/C[C@@H]1CC[C@@H]1O,"[103.15243945599, None, 99.7356529510202, None, None, None, None, None, None, 87.5619783510084, None, None, 107.240033082014, 107.529942240031, 84.1627620980299, None, None, 98.7950169600052, None, 99.4871593870055, None, None, 101.568606740029]"
C/C=C/CCCCC=O,"[101.291875270979, None, 99.2110554269892, 74.0454344909984, 88.1970174590102, 81.8974546080064, 84.3660750139803, None, 86.7669244480182, None, None, 106.369678099036, 106.157580057036, 83.1311373020306, None, 97.219341861024, None, 97.5958472610365, None, 88.3105965880088, None, 88.1436791940022]"
C/C=C/CCCCCC=O,"[101.481382989, None, 99.8291517919981, 73.6795967439947, 88.2597683589945, 88.0213149390258, 82.1892462929831, None, None, 86.6558553550133, None, None, 107.226227884013, 106.439331598038, 84.0441628970083, None, 95.134756963008, None, 95.9147506500005, None, 97.9133668150196, None, 88.8816297779939, None, 89.003994033006]"
C[C@H](O)C(C)(C)NO,"[None, None, None, 84.8586695790207, None, 71.4312319970354, 64.4345066470083, 100.073880302022, None, None, None, None, None, None, None, None, None, None, 82.5092758830312, 71.4048766190306]"
CCCC/C=C\[C@H](C)CC,"[89.2537426150532, 87.5889612380116, 73.600530610016, 98.3858810920037, None, None, None, None, 89.8279133500303, 99.6377615470176, None, None, 97.0154014360396, None, 97.1986340640406, None, 83.271071809034, None, 105.611647227023, 105.811822598017, None, 100.616048078045, None, None, 97.2513448200502, None, 99.8837450750386, None, None]"
C[C@@H]1OCC(C)(C)N1O,"[None, None, None, None, 84.4169032430303, None, None, 58.7386074540141, None, 102.145915020034, None, None, None, 93.8333032970122, None, None, None, None, None, None, None, 69.4238307060029]"
CCCC[C@H](CC)NC,"[89.0755300590394, 86.3289231659826, 86.7041735479983, None, None, 88.2233728369794, None, 81.9721281789962, 99.7488306400226, None, None, 96.9187650500338, None, 96.2379177850407, None, 96.2410553300328, None, None, 96.096100751042, None, 99.0366079250373, None, None, 92.0455301560315, 90.092094639041, None, None]"
CCCC(CCC)N(C)C,"[None, None, 78.8126203639832, None, None, None, 76.2756014770036, 76.6144563370042, None, None, None, None, None, None, None, None, 90.0833095130275, None, None, None, None, None, None, None, 89.4652131480186, None, None, None, None, None]"
C1CC2C3CNCC2C3C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 93.0683698260173, None, None, None, None, None, None, None, 91.4073535030019, None, None, None, None, None, None]"
Nc1ccc2ocnc2c1,"[105.060066816025, None, None, None, None, None, None, None, None, None, None, 91.8321770959995, None, 112.22872963201, 113.301142513014, 116.068457203018, 114.239895976998]"
O=C1N[C@@H]2C=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 107.634108734018, None, 112.705636472019, 111.807671093039, 84.5631128400178, None, None]"
C[C@@H]1C=CCNO1,"[None, None, None, None, None, None, None, 102.075634012033, None, None, None, 109.983502430043, 109.524793351024, 79.384281063038, None, 83.9870595780454]"
CC(=O)NC1(O)CC1,"[90.4246744090218, None, None, 106.631349351981, 104.619555497996, None, None, None, 97.2162043160319, None, None, 97.9880403860094, None, None, None, None, None]"
C/C=C/C[C@H](C)C=C(C)C,"[101.25296971297, None, 100.96870813601, None, None, None, None, 98.5923315529819, None, 86.4224220070319, None, None, 107.059937999005, 106.950751433031, 85.1241058860282, None, None, 100.672523888009, None, None, 106.472589575026, 87.1798253700102, None, None, None, None, None]"
C=C[C@H](C)N(C)N=O,"[None, None, None, None, 69.9289754509759, 46.8981401329815, None, 109.310812781994, None, 107.568220289006, None, 101.429927251023, None, None, 90.4836602550155, None, None]"
C[C@H](O)[C@@H]1CCCN1,"[None, None, None, None, None, None, None, None, 100.685701577011, None, None, None, 106.982126882988, None, 96.5460247040118, None, 96.5755176270087, None, 91.6859674990119, None, 92.8418390770185]"
CO[C@@H]1CCCCC(=O)N1,"[82.7176088710045, None, None, None, None, None, None, None, None, None, 94.4583022610394, None, None, None, 97.4897982400189, None, 97.2438147120336, None, 96.7612602910391, None, 94.6283572000381, None, 102.521792911013]"
CO[C@@H]1CCCC(=O)N1,"[83.5145453010256, None, None, None, None, None, None, None, None, 94.6503200150183, None, None, None, 98.1643704150279, None, 97.3793566560481, None, 93.0558196460133, None, 105.467947666029]"
CC[C@H](C=O)C(=O)OC,"[90.740938945008, None, None, None, None, None, 100.464190900036, 93.8916616340432, 101.049029288022, None, None, 98.5007152390348, None, None, 89.3943046310193, 98.5835464270397, None, None]"
COC(=O)CC=O,"[94.7149534419621, None, None, 84.8166264759842, 78.2905328759815, None, 98.707165700013, None, None, 89.7362970360119, None, 90.3361956399955]"
CON1C[C@@H]1C(N)=O,"[68.1863829579882, 53.012587828989, None, None, None, 104.440715433019, None, None, 96.4393481739958, None, None, 108.054539763991, None, None, 114.617028886009, None]"
C[C@@H]1[C@H](O)[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 97.9968255120229, None, None, None, None, 100.784220490012, None, 93.3463563129932, None, 97.305310594021, None, 96.5347295420047, None, 94.6063943850222, None, None]"
CC1(C)CCC[C@@H]1C(=O)O,"[84.924558023997, None, None, None, None, None, None, None, 110.690705073005, None, None, None, None, None, None, None, 95.5620905919992, None, 94.8818708360044, None, 95.4585516070109, None, None, 111.237892921015]"
CC1=CCCC(C)(C)N1C,"[99.5794032099866, None, None, None, None, 80.34813488703, None, None, 66.6320431649888, None, 88.4404909510376, None, None, 110.445976563017, 80.0965037780233, None, 98.7962719780377, None, None, None, None, None, None, None, 88.476886473017, None, None]"
C=C(C)C(=O)OC=C(C)C,"[None, 103.501334460001, 102.291497107988, None, 70.9016144009815, 106.514632678026, None, 101.965819936954, None, 110.221955850012, None, 88.5402648819997, None, None, 111.655186405996, None, None, None, None, None, None]"
CCCCCCCC(N)N,"[89.2688028310151, 87.536250482002, 87.787254081939, 87.8744778329685, 86.833440401993, 88.0771632399918, 81.1620140600084, 83.6707950420235, None, None, None, None, 97.1270980380072, None, 97.3191157919148, None, 96.8277762450495, None, 97.4119871240014, None, 96.40546268801, None, 97.6234576570382, None, 89.2606452140001, None, None, None, None]"
CN[C@@H]1CC[C@@H]1CC(N)=O,"[82.3304358179833, None, None, None, None, None, 88.7015346950206, 103.696489759008, None, None, 91.4795170379981, None, None, 92.7301424750152, None, 98.988917241015, None, 99.1332443110073, None, None, 93.8094579550011, None, 114.512234883023, None]"
O[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, 102.233766280027, 112.996800648033, 111.940075492026, None, 98.1060120780326, None, 98.3356803720235, None, 104.41812510904, None]"
NCCN1CCCNCC1,"[87.071893822033, 72.3066070520369, 79.4539345620048, None, None, None, None, None, None, None, 99.7551057300424, None, 91.2705565410263, None, 88.8489993100406, None, 88.1932524050197, None, 100.488663751045, None, 88.0652405690219, None, 93.1662612300199, 93.9224095750369, None, 87.6335143770418, None]"
CC(=O)[C@@H]1CCCOC1=O,"[None, None, None, None, None, None, None, None, None, None, 94.0579515190157, None, None, None, 95.2144506060208, None, 96.3759697650132, None, 93.6444230880254, None]"
COc1nccnc1C=O,"[None, 104.566217233023, None, None, None, None, None, 91.4199036830059, None, None, None, None, None, 106.974596775007, 109.192841090042, 91.1055216740149]"
CC1(C)CC(=O)[C@@H]2ON21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.0323524670291, None, None]"
C=CCOCCCC=O,"[None, 95.7610109449963, 73.0439301269945, 86.7995549160072, 87.0511860250139, 84.0341227529979, 85.2201147629999, None, 109.669120421052, None, 107.184184781048, 79.6497173700456, None, 95.4378438100275, None, 98.5214230360182, None, 89.4037172660312, None, 88.8351941120398]"
CC(C)=C(C=O)C(C)C,"[None, None, None, 91.3966858500289, None, None, 75.6625251840177, None, 83.1587476980322, None, None, None, None, None, 85.129753467014, 87.4973449240289, None, None, None, None, None, None]"
C[C@@H]1C[C@@H]1C(=O)NN,"[None, None, None, None, None, 79.0937443959868, 78.1631485490178, None, 94.8762232550187, None, None, None, 106.109889373014, None, None, 77.6379235160241, 80.3311921440015, None]"
O/C=C/Cc1ccccc1,"[110.594068687035, None, 90.1209600530038, 86.6935058950252, None, None, None, None, None, None, 81.5698949100487, 107.817968871017, 108.740407101043, 76.9137781300332, None, 110.883977845017, 110.848209832036, 111.264875808018, None, None]"
CCN(N=O)[C@@H](C)C(=O)O,"[81.3703470480888, 70.9926032061084, 43.0565300351568, None, None, None, None, None, 111.232872849099, 101.341448482104, None, None, 87.3090922241475, None, None, 100.425912851132, None, None, None]"
CC1=C[C@H](C(=O)O)C=C1,"[107.452131123978, None, None, None, None, 110.74153330202, None, None, None, 87.4791471630035, None, None, 116.097950126015, None, None, 115.630455921018, 114.081763709005]"
COC(=O)C1(C)OCCO1,"[None, 97.5694918829961, None, 84.4884392690637, 79.2794870600172, None, None, None, None, None, 98.499460221145, None, None, 102.844332537019, None, None, None, None, None, None]"
CC/C=C/CCCC(=O)O,"[75.5646337800152, 99.5474002509604, None, 100.500586421908, 75.2615469329957, 86.3728487959787, 95.4221560849601, None, 111.70789716197, 100.265270547003, None, None, 83.5139177919916, None, 106.502710006985, 106.533457948015, 84.8975751369938, None, 98.2999123590068, None, 92.685589335985, None, 112.614647666999]"
C[C@@H]1C(=O)[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 98.0790291910294, None, None, None, None, 91.2661639780017, None, 93.213324405008, None, 91.5949786940276, None, 90.7641567780207, None, None]"
CC(C)NCCCN(C)C,"[81.737439813018, None, 82.0449192229908, 83.1932606929807, 79.4934676289763, 80.1655297679917, 79.3704758650015, 78.2371946110092, None, None, None, None, 89.5674971150101, None, None, None, 93.4731131309942, 89.9358448980075, None, 96.9162550140045, None, 90.6694029190103, None, 91.5435229560149, None, None, None, None, None]"
C=CCO/C=C/CN(C)C,"[None, 98.228376333009, 51.4218525139745, 101.111152679007, None, 97.3824942010401, 66.4444179739988, 80.6656544410488, None, 109.839802869014, None, 107.433305854025, 81.9394977110429, None, 108.533956640029, 108.625572954047, 80.659379351029, None, 91.7242455480223, None, None, None, None, None]"
CC(C)(N)c1ccco1,"[68.7423559319756, None, 73.2070824670106, 102.380603386013, None, None, None, None, None, None, None, None, None, None, None, 101.322623212008, None, 117.785949335998, 118.07146593099, 117.723198435907]"
C=CCOC(=C)CN(C)C,"[None, 95.0374930679682, 49.1697227129891, 97.5255662529643, None, 88.7159674020198, 65.7648257269668, 80.6782046209814, None, 109.669120421016, None, 107.014129842014, 79.0159332800049, None, 113.04198129599, None, 80.3763727919944, None, 91.3740955260146, None, None, None, None, None]"
C[C@H](NCCC#N)C(=O)O,"[None, None, 83.1355298649838, 75.5884791219906, None, None, None, None, 108.36390170103, 100.767905256018, None, None, None, 93.6601108130214, 92.7044146060445, None, 91.3301698960185, None, None]"
O=C=Nc1ccccc1O,"[None, None, 110.557045656022, None, None, None, None, None, 115.517504300982, None, 112.310933311017, 112.277047824995, 111.594318033007, 113.678275422024, 83.8245347469921]"
CCCCCOC(=O)CN,"[89.493451052983, 87.588961237976, 88.9343405339678, None, None, None, None, 87.122722050976, 84.3823902480104, 100.219462390011, None, None, 97.1954965190129, None, 97.2839752880035, None, 98.1336224739986, None, 96.2134449340311, None, 80.1724323670099, None, 101.500208259024, None]"
CC(C)CCOC(=O)CN,"[87.1779428430149, None, 86.64079513898, None, None, None, None, 87.0687562770052, 84.3014415870364, None, None, None, 94.095602058992, None, None, None, 98.0413786510174, None, 95.6480593249961, None, 80.1084264489932, None, 101.502090785983, None]"
CCCCC/C=C/C#N,"[89.4551730039726, 87.5243278109608, None, 72.241973624986, 103.573497994997, None, None, None, 100.252720366999, None, None, 97.1691411410081, None, 97.0543069940127, None, 96.993438620988, None, 80.7227577600116, None, 108.038852038995, 105.664357982997]"
O=C(O)C[C@]1(O)CO1,"[None, 111.921250222002, 92.9096100489901, None, None, None, None, None, 111.600593123027, 94.2813447230224, None, None, 99.6070136060239, None]"
C=C(C)C#C/C=C/C(C)=O,"[None, None, 135.46162284803, None, 135.718901537986, None, 97.7715497809853, None, None, 111.315076528034, None, 89.4162674460352, None, None, None, None, 94.4338294100298, None, None]"
C1=NC(=C2N=NNN2)N=C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.96981776103, 52.1033272880375, 53.4317638410365, None]"
Cn1ccnc1CCC#N,"[None, None, None, None, None, 110.166735058044, 72.1666725449978, None, None, None, 93.5051160900204, None, None, 118.789963736031, 115.610375633033, 87.3517628360398, None, 92.4552935330314, None]"
CCn1ccnc1CC#N,"[85.1441861739776, None, None, None, None, None, 100.464190899964, None, None, None, 99.6823146860122, None, None, 91.6495719770325, None, 118.89726777501, 115.926640169019, 80.1335268090368, None]"
C[C@H](C#N)c1nccn1C,"[None, None, None, None, None, None, None, None, 83.5346255890106, None, 101.684695904986, None, None, None, 115.849456562, 118.889110157995, 94.6139244930032, None, None]"
CC(=O)OC1CC(=O)C1,"[95.8112116649766, None, 99.7682834189735, 95.5564430109777, None, None, None, None, None, 97.2136942800026, None, None, 98.8395700989997, None, None, None, None]"
O[C@]12CCO[C@H]1CCO2,"[None, None, None, None, None, None, None, None, None, None, 103.717197556027, 99.2436858950138, None, 93.0815475150197, None, None, 97.9165043600117, None, 93.7354118930097, None]"
CC(C)(C)COC(=O)C#N,"[87.1208395240164, None, None, None, 101.007613693983, None, None, None, None, 101.38474660303, None, None, None, None, None, None, None, None, 97.5939647340413, None]"
C=CCOC(=O)C#N,"[None, None, 84.7294027249904, None, None, None, None, 110.374440537019, None, 108.225849721022, 83.5509408230051, None]"
CC[C@H](C)n1cccn1,"[91.1852153170277, None, None, None, None, None, None, None, None, 100.895917092016, None, None, 98.2955197960178, None, None, 101.412356998996, None, None, 117.902038501026, 119.050379971016, 115.256460556999]"
C/C=C/Cn1cncn1,"[102.05429870598, None, 95.0230603610046, 84.2995590600055, None, None, None, None, None, 87.4402416050304, None, None, 106.269904168002, 108.287973112008, 79.9841796670215, None, 116.830253129021, 116.421117261019]"
C/C=C/Cn1cccn1,"[102.224353644979, None, 94.320877789994, 84.5430325519615, None, None, None, None, None, 87.2287710719936, None, None, 106.638251951, 108.555919455009, 79.7043106530147, None, 118.461149020005, 118.848949582025, 115.365647123009]"
C=CCn1cncn1,"[None, 94.0359887040355, 84.1803323500212, None, None, None, None, None, 109.651550169025, None, 107.497311772042, 81.0565925480248, None, 116.908691754037, 116.494535814012]"
CC(C)n1cncn1,"[84.057340585975, None, 98.9882897320166, None, None, None, None, None, None, None, None, None, None, None, None, 116.727341653031, 116.307538132021]"
CC[C@H](C)n1cncn1,"[91.4995973259831, None, None, None, None, None, None, None, None, 100.903447200032, None, None, 98.7818392710385, None, None, 101.990292788035, None, None, 116.813310386028, 116.320715821023]"
CC1=C(CCO)CC=C1,"[108.180669072993, None, 107.730745119988, None, 97.4916807669785, None, None, None, None, 86.5397661899854, None, None, 81.1400512449925, None, 93.4423651900005, None, 105.643022677015, 80.033125369005, None, 114.521020009001, 113.684550512009]"
CCC(O)=C(C#N)C#N,"[77.2407103190282, 105.053791725934, 115.589040327016, None, None, None, None, None, 99.6289764210398, None, None, 83.7316634150482, None, 85.277218082034]"
C=CC1=CC=C1,"[None, 109.573739053025, None, None, None, None, 113.831387618012, None, 68.6701923970151, 111.531567133005, 103.843326865011, 98.3927836910041]"
CCCC/C(C)=C(\C)C#N,"[89.4194049909559, 87.9792718359893, 71.9043737829823, None, 100.957412974003, None, 97.0787798450222, None, None, None, None, None, 97.1258430200104, None, 97.3178607739893, None, 82.3153756020213, None, 85.4397429130161, None, None, 87.8110994240215, None, None]"
COC/C=C/C(=O)O,"[93.065859789988, 70.1931567400223, 99.3811103660236, None, 108.433555199997, None, None, None, None, None, 76.1996728880527, None, 109.36917111906, 113.195093492032, 114.659699498044]"
COC(=O)C(=O)NN,"[94.9239139390053, None, None, 88.0978710369752, None, 85.5225741009853, 86.7330389619968, 98.3871361100006, None, None, 84.5951157989727, 83.4850523779931, None]"
C=CCOC(=O)N(C)CO,"[None, 98.9142436700252, 78.2177418320583, 99.7645183650186, None, None, 95.1686424489938, 95.2357859120383, 94.4959528010513, 110.377578082047, None, 107.903937604014, 82.7144713260481, None, 93.6858386820278, None, None, None, None, 105.573996687047]"
OC/C=C/CCCO,"[80.9612111799803, 97.3498637329799, None, 98.7579939289916, 74.5242238579667, 85.9819106890027, 94.7751943059884, 103.456153812008, 80.5658805100153, None, 108.144273551014, 106.409838675006, 83.8797555389953, None, 97.6209476210088, None, 92.82489633399, None, 102.299027216005]"
C=COCOC,"[None, 98.5057353110221, 68.2165033900191, 88.9418706420201, 84.153349463018, 112.731364341025, None, 108.186944163049, 95.8306644440345, None, 96.7424350210153, None, None]"
CC/N=N/CCN,"[78.3250458710371, 51.4513454370071, None, None, 69.762058057005, 86.9840425620408, 100.980630807052, None, None, 82.6040297420416, None, 83.6318894840504, None, 91.1419171960301, None, 98.4975776940427, None]"
CNC(=O)N1CCCC1=O,"[99.9057078899832, 104.502838824005, None, 106.378463224942, None, None, None, None, None, None, 92.6253484720301, None, None, 115.19559218401, 104.268777966989, None, 109.079889470006, None, 92.8380740229924, None]"
CNCc1ccc(O)cc1,"[83.6268694119917, 71.9658696649697, 94.6660077400144, None, None, None, 112.796625277003, None, None, None, 91.46069176801, None, None, 93.5465316840228, 80.0237127340287, None, 110.811814310021, 111.454383526039, 87.2450863060238, None, None]"
CC1=N[C@@H]1C,"[94.1765507200017, None, None, None, None, 90.9310741720095, None, None, None, 95.3474825140059, None, None]"
CC/C=C/OC[C@H](O)CO,"[75.6556225850351, 103.496941896976, None, 101.143783147032, 66.0798352449919, None, None, None, 98.6500623810145, 100.351866788998, None, None, 84.2117078000133, None, 107.651051477011, 108.577882270025, 97.0197939990285, None, None, 106.447489215018, 94.2719320880105, None, 106.962046595003]"
CC[C@H](C)N(COC)N=O,"[90.8325552589907, None, None, None, 67.8098775579757, 78.9425147270119, 85.588462546033, 44.8806986979743, None, 100.531334363009, None, None, 97.3122131930036, None, None, 101.655202982025, None, None, 86.564866550029, None, 95.8570198220036, None, None]"
CCCCN(COC)N=O,"[None, 89.1263582879824, 80.6549867880044, 70.2289247529677, 68.1412023100309, 77.4597109600103, 83.3011922410649, 44.5958096120158, None, 100.301666069054, None, None, None, None, 97.751469493036, None, 88.5647377330449, None, 94.5706263720411, None, 95.8538822770472, None, None]"
CC(=O)CC#CO,"[86.0666244040028, None, 71.8146399959948, 111.340804397005, None, 124.532926104013, 94.5869416060356, None, None, 80.7535057010053, None, 70.9982507870229]"
CO[C@](C)(N)C[C@H](C)O,"[84.8680822139613, None, None, None, None, None, None, None, 95.2960267759932, None, None, 102.061201304999, None, None, 100.62357818599, None, 99.7915012520218, None, None, 102.155327655011, None, None, 110.887742899007]"
C#C[C@](C)(N)CC(C)C,"[None, None, None, None, None, 86.0107761030011, 85.3832671029803, None, 130.97054093499, 101.46318522801, None, None, 99.1746599050097, None, 97.1503158709843, None, 92.4954541090013, None, None, None, None, None, None]"
OC[C@H](O)[C@@H]1CC=CCC1,"[96.8968022349823, None, None, None, None, None, None, None, None, None, 103.148046893001, 93.6933687900088, None, None, 104.212302156989, None, 83.5264679719955, None, 108.185689145016, 107.924017891999, 83.6080441420036, None, 97.8135928839861, None]"
CCCCCCC(N)N,"[89.2292697640079, 87.5067575589338, 87.9591915480043, 86.7713170110071, 88.0382576820187, 81.1469538440107, 83.7109556180291, None, 100.131611130019, None, None, 97.0524244670174, None, 97.2783277070178, None, 97.3417061160361, None, 96.3929125080417, None, 97.6052598960128, None, 89.1665188640237, None, None, None, None]"
C1CC[C@@H]2ONC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 98.2597517830011, None, 98.073381610008, None, 96.773182962009, None, None, 75.8583079919871, 92.9805185659894, None, None, 95.6022511680048, None]"
CCOC1=NC=CC=CC1,"[90.1793183900348, 66.3703719119718, 104.60763282699, None, None, None, None, None, None, None, 101.367176351003, None, None, 96.2027772810224, None, 105.351230992003, 108.821355762017, 106.834034759005, None, 80.2433408840093, None]"
CCO[C@H](C)O[C@H](C)CO,"[88.0953610010172, 85.8262884570032, None, None, None, None, None, None, 98.5703687380016, 101.56044912305, None, None, 93.2923905390224, None, None, 102.400056165035, None, None, None, 101.138135566046, None, None, 92.4552935330314, None, 105.334915758044]"
C1CCN=NC1,"[None, None, None, None, None, None, 94.5944717140166, None, None, None, 79.3196476359872, None, None, None]"
C/C=C/[C@H](CCO)OC,"[101.721718935964, None, None, None, 89.5976175470054, 97.2689150719702, None, 86.10615747101, 87.0737763489926, None, None, 106.178915363018, 108.276050441002, None, 99.6352515109883, None, 92.0216848139847, None, 108.115408137015, 97.7652746910011, None, None]"
C#C[C@]1(C)COC(C)(C)O1,"[None, None, None, None, None, None, 87.0549510790044, None, None, None, 131.296845614986, 102.223726136016, None, None, 93.9964556369927, None, None, None, None, None, None, None]"
C[C@H](N)CNC(C)(C)CO,"[None, None, None, 84.1502119179902, 84.7450904500221, 80.3575475220419, None, 81.1720542040187, 98.2120610990145, 100.954275429047, None, None, None, 98.4768698970237, None, 86.8736009780342, None, 96.2849809600289, None, None, None, None, None, None, 91.9903093640282, None, 104.662226110031]"
C[C@H](CC(N)=O)N(C)C,"[None, None, 86.8710909420049, 101.497070714032, None, None, 76.0685235070271, None, 100.400184982019, None, None, None, 92.7050421150072, None, 112.642258063036, None, 90.1786908810364, None, None, None, None, None]"
CC[C@H](C(N)=O)C(C)C,"[88.177564679988, None, None, 100.274055673016, None, None, 86.5184308840392, None, 99.635251511024, None, None, 95.8645499300202, None, None, 111.909327551032, None, 93.6877212090231, None, None, None, None, None, None]"
CC(C)N1CNC(C)(C)C1,"[81.2548853919879, None, 75.9467867610134, None, None, None, 83.2139684900355, None, None, None, None, None, None, 89.8580337820256, None, None, None, 87.8280421670144, None, 91.2504762530413, None, None, None, None, None, None, 90.1887310250111, None]"
O=C(O)C/N=N/CC(=O)O,"[None, None, None, 48.8553407039981, None, None, None, None, None, 114.06168342102, 84.4363560220525, None, None, None, None]"
CCCCOC(=O)CON,"[89.1922467329587, 88.6174484889832, None, 94.1922384449621, 101.197748920967, None, None, 49.7074979259868, 56.1250324689782, 100.308568668, None, None, 96.9501404999903, None, 98.1882157570034, None, 96.1544590880017, None, 85.3462440719668, None, 82.9397470569787, None]"
CCCOC(=O)CON,"[90.4315770079687, None, 94.3980613969775, 100.819988502993, None, None, 49.6736124400011, 56.1225224330202, 100.176164269014, None, None, 97.9949429850277, None, 96.4192678859752, None, 85.3619317969985, None, 82.9554347820105, None]"
C=C(C)COC[C@H](O)CO,"[None, 100.687584103971, 94.2091811879906, 74.1006552830374, 88.1894873509936, None, None, None, 98.70214562799, 110.58214601603, None, 88.1242264150157, None, None, 81.757520101003, None, 96.0258197430055, None, None, 105.856375737012, 94.2920123760312, None, 107.554415091005]"
N=C1CCCCC(N)=N1,"[None, None, None, None, None, None, 107.77216071399, None, None, 94.3842561990123, 93.0507995739903, None, 100.284095816991, None, 100.027444635997, None, 95.3261472079885, None, 104.131981005014, None]"
CC(=O)CC[C@@H]1O[C@@H]1C,"[86.0007359589908, None, 84.5348749349821, 81.4820436499851, None, None, None, None, None, 95.1247168189977, None, None, 91.0032377069878, None, 97.4910532580158, None, None, None, 97.9641950439983, None, None]"
O=C1C[C@H](CCO)N1,"[None, None, None, None, 86.1130600699926, 94.8774782729798, None, None, 99.8504870980156, None, None, 98.5640936480175, None, 93.3814968170115, None, 103.237780679989, 106.960164068007]"
NC[C@H](O)c1cnc[nH]1,"[91.4192761740075, None, None, None, None, None, None, None, None, 100.264015529042, None, 91.9043406310313, None, None, 104.405574929036, 115.225085107043, 115.396395064038, 95.6894749190342]"
c1cn([C@@H]2CCNC2)cn1,"[None, None, None, None, None, None, None, None, None, None, None, 115.412082789034, 117.246919105039, None, 95.5081248180284, None, 89.5524368990124, None, 91.9156357930384, None, None, 114.200362910026]"
CC(C)(C)/C=C/CO,"[72.6222440790604, None, None, 96.5234343801045, None, 96.4719786420918, 81.6564911521154, 100.937332686125, None, None, None, None, None, None, None, None, 106.300024600105, 107.092568467101, 81.1795843121067, None, 103.341947174118]"
CC1=C[C@](C)(C=O)C=CC1,"[101.65332045503, None, None, None, None, None, None, None, None, None, 88.5515600440068, None, None, 109.48400526602, 101.204024011023, None, None, None, 109.300772638019, 108.35386155702, 76.9075030400134, None]"
C=C1CC(=O)C=C1C,"[None, None, None, None, None, None, 107.424520727976, None, 109.922634057018, None, 88.0294725560052, None, 115.440320693999, 89.1640088279944, None, None]"
CC(=O)N/N=C(/C)C(=O)O,"[92.8813721439901, None, 88.1386591219792, 79.8191448000102, None, 102.13336484003, 97.4308123939895, None, None, 97.0731322640365, None, None, 99.3898954920371, 89.4093648470526, None, None, None]"
CC(=O)O[C@@H]1CNC(=O)C1,"[95.7465782380327, None, 101.921266797995, None, None, None, None, None, None, None, 97.2231069150145, None, None, None, 92.1220862539809, None, 108.829513379032, 96.3514969140036, None]"
ONC(O)O,"[67.1792310129984, 75.4792925560166, 101.291875270979, None, 72.9115257280077, 85.2251348350229, None, None, None]"
CNC(O)O,"[86.9909451610233, 89.3779893969892, 101.912481672017, None, 92.0248223590125, None, None, 96.8258937180186, 93.5289614320315, None, None]"
CCc1ncccc1C=O,"[80.3060917840292, 96.7443175480106, None, None, None, None, None, 97.510506037038, None, None, 99.8197391570576, None, None, 87.269559157069, None, 105.81684267004, 112.754582174038, 110.732120667044, 88.4511586040106]"
CC(=O)NC/C=C/C(=O)O,"[89.764534941012, None, 104.125705914994, 80.7679384079689, 94.6440449250341, None, 106.173267782032, None, 112.858748667989, None, None, None, 114.773906136005, 73.0960133740056, None, 109.506595590034, 111.444970890992, 113.128577538021]"
O=C1N=CCO1,"[None, None, None, None, None, None, 108.568469635084, 80.2364382850624, None]"
C(CCC=C1CC1)=C1CC1,"[97.4427350649951, 60.2904372110198, None, None, None, None, None, None, None, None, None, 104.559942143003, 83.9914521410343, None, None, None, None, 96.5133942360229, None, None, None, None, None, None, None]"
CCO[C@@H]1CCC(=O)C1,"[87.1591175729911, None, None, None, None, None, None, None, None, 101.43118226902, None, None, 93.4229124110139, None, None, 98.6826928490034, None, 90.6286148340062, None, 92.878234598998, None]"
O=C1C2(CC2)CC12CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.3561388230354, None, None, None, None, None]"
CC1=C(C#N)N=NC1(C)C,"[114.289469187979, None, None, None, None, None, None, 69.5600001589801, None, None, 83.9782744519963, None, None, None, None, None, None, None, None]"
CO[C@H](C)c1nc[nH]c1C,"[85.5771673839901, None, None, None, None, None, None, None, 112.787212641991, None, 94.8310426070257, None, None, None, 100.958667992036, None, None, 115.067580348048, 91.1732926460222, 87.4509092580391, None, None]"
O=C(O)[C@@H]1CCNN1,"[None, 110.023035497015, None, None, None, None, None, None, None, None, 99.2857289980504, None, 91.542267938018, None, 82.5337487340407, None]"
CN[C@H](C#N)C(C)(C)OC,"[86.686603296007, None, None, None, None, 86.8026924609993, None, 85.4968462320146, 83.9136410250168, 92.9761260030362, None, None, 97.3329209900226, None, None, None, None, None, None, None, 95.1887227370144, None, None]"
Nc1cc(O)cc(N)c1O,"[107.011619805984, None, None, 112.432670056995, None, None, None, None, 113.728476142005, None, 83.5741586560178, None, 113.629329720005, 82.2827451339967, None, None, None, 67.5469512869975]"
CCc1cnc(C)nc1,"[None, None, None, None, None, 102.186703105038, None, None, None, 100.323628883998, None, None, 87.0436559170329, None, 104.172769090018, 92.0097621430148, None, None, None]"
Cc1ncc(C(C)C)cn1,"[102.195488231016, None, None, None, None, 77.013552061031, None, None, None, None, 92.0380000480149, None, None, 103.415365727004, None, None, None, None, None, None, None, None]"
CC(C)c1cnc(=O)[nH]c1,"[75.8137548529926, None, 103.988908953018, None, None, None, None, None, None, None, None, None, None, 85.4422529490097, None, None, None, 100.33304151901, 99.2712962910155, None]"
CCCc1cnc(=O)[nH]c1,"[89.4595655669972, 76.6326540979582, 106.556675780992, None, None, None, None, None, None, None, 99.749458149021, None, None, 96.9382178290204, None, 86.7681794660151, None, 101.123702859011, 99.0115075649936, 110.15983245899]"
CCCc1cnc(C)nc1,"[89.7356695269778, None, None, None, None, None, 102.181683033015, None, None, None, None, None, None, 97.5701193920658, None, 87.9924495249917, None, 104.27066049402, 91.9972119630108, None, None, None]"
C=C[C@H](CCO)C(C)(C)C,"[None, None, None, 84.65096410001, 94.7820969050066, None, 84.9082427900025, None, None, 109.313322818023, None, 104.819730869025, None, 95.5445203400078, None, 92.8148561900153, None, 102.019785710996, 99.7538507120099, None, None, None, None, None, None, None, None]"
C=COC/C=C/C(C)(C)C,"[None, 101.589942046011, 53.3175572030038, 98.2553592200122, None, 96.8497390599941, 72.7213905009884, None, None, 115.690696785009, None, 108.353234047986, 83.1869856029966, None, 107.60273328399, 106.534085457013, 100.953020411014, None, None, None, None, None, None, None, None]"
OCCN/C=C1\C=CC=N1,"[None, 77.2683207150298, 70.7911728170106, 109.027178714032, None, None, None, None, None, None, 103.385872804007, 93.2829779040105, None, 87.4578118570217, None, 81.1777017850044, 104.932054980027, 114.766376028024, 115.648026173009, 110.450996635004]"
COCCC(=O)CC(=O)O,"[88.7034172220515, 86.2699373199889, 80.7723309710291, None, None, 79.3215301630538, 87.3348200930112, None, 111.075995599067, 95.8557648040424, None, None, 93.6657583941499, None, 91.2297684560223, None, 92.1848371540365, None, 115.543859678916]"
COC(=O)[C@@H]1C=C(C)CC1,"[None, 100.183694376995, None, None, None, None, 106.97898933796, None, None, None, 99.4720991710079, None, None, None, 113.636859828022, 89.158988756007, None, None, None, None, 96.8861345820092, None]"
NC(=O)c1ccncc1N,"[None, None, 102.853745172031, None, None, None, None, None, 108.795000384012, None, 111.082898198014, None, 108.90481445902, 108.029439404019, 105.328013159026, 92.850624203032, None]"
C[C@H](O)[C@](C)(O)CCO,"[None, None, None, None, None, None, 88.5509325350084, 97.0266965979754, 100.846971389997, None, None, None, 105.140387968, 101.954524775018, None, None, 106.275551749024, 98.0106307100237, None, 92.502984217018, None, 104.600102719009]"
C[C@]12CC[C@@H]1C(=O)OC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 99.2568635840162, None, None, 103.011249931025, None, 101.807060160034, None, None]"
CCO[C@H](C)[C@H](C)C=O,"[87.2193584369817, 86.3646911789993, None, None, None, None, None, None, 101.30003288803, None, None, 93.4655830230132, None, None, 100.210677264034, None, None, None, 99.8115815400068, None, None, 87.7470935060047]"
CC(C)C1=CC(=O)OC1=O,"[72.4873296440086, None, 110.606618867004, None, None, None, None, None, None, None, None, None, None, 79.2430915380021, None, None, None, None]"
CCN1C(=O)[C@H](C)O[C@@H]1C,"[83.1116845229727, 94.6678902669739, None, None, None, None, None, None, None, None, 100.319863830008, None, None, 92.7784606680002, None, None, 101.957034811012, None, None, None, 102.149680074025, None, None]"
Cc1ccc(C(=O)O)nn1,"[106.475099610876, None, None, None, 105.70389105004, None, 115.365647123009, None, None, None, 91.4349638990036, None, None, 111.429283165995, 113.703375781997, 115.406435207977]"
CCCC[C@H](C)C(=O)NO,"[87.6128065800228, None, 88.7247525280333, None, None, None, None, 80.5363875870541, 73.9575832310062, 100.159221526021, None, None, 95.0450231760205, None, 97.8976790900235, None, 98.347603043029, None, None, 101.085424810037, None, None, 84.8963201190326, 75.8990960770268]"
CONC(=O)C(C)(C)C,"[None, 60.6387047060323, 74.9515574870292, None, 82.1377905550416, 80.4309660749993, None, None, 98.522678054015, None, None, 86.0139136480289, None, None, None, None, None, None, None, None, None]"
CON(C)C(=O)C(C)(C)C,"[None, None, 71.7556541500368, 70.0839701740483, None, 79.8618154120451, 78.7624196440386, None, None, 96.3125913560662, None, None, 93.0451519930403, None, None, 98.4561620999333, None, None, None, None, None, None, None, None]"
O=C(NO)C1CCCC1,"[None, 80.3487623959928, 73.3815299690338, 86.2686823020277, None, None, None, None, None, 84.4288259140358, 74.9917180630349, 86.9551771480066, None, None, None, None, None, None, None, None]"
c1ncn2cc3c(cc12)O3,"[None, None, None, None, None, None, None, None, None, None, None, None, 115.612885669027, 115.697599384027, 115.54511469702, 114.661582025003]"
C=C[C@H](C)NC=O,"[None, None, None, None, 100.332414010012, None, 109.151425496004, None, 107.305294018028, None, 101.925031852021, None, None, 109.185938491024, 93.925547120029]"
CCC1=N[C@H](COC)CO1,"[83.0432860420384, 106.583658667995, None, None, None, 87.4069836280074, 84.6528466269696, None, None, None, None, None, None, 89.7695550129993, None, None, 94.9195213760163, None, 95.5639731190301, None, None, 94.9634470060125, None]"
C[C@@H]1C=C(C(=O)O)CC1,"[None, None, None, 110.407698514007, None, 110.827502034981, None, None, None, 100.838186263983, None, None, None, 113.13297010101, 112.774662461987, 85.9034720639867, None, 95.7390481300161, None]"
C=C[C@@H]1CC=C[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 109.54048107602, None, 106.02266562202, None, 83.8703429040191, None, 107.509234443012, 109.350345849001, None, 103.784968527998, 98.3607807320314, None]"
CCCCC[C@H](O)CC#N,"[89.334063766993, 86.8259102939763, 86.8020649520008, 88.8740996700129, None, None, None, None, None, 99.7814611080115, None, None, 97.1070177500223, None, 96.3709496930258, None, 95.9147506500005, None, 97.7834724520265, None, None, 104.372316952013, 93.9525300070322, None]"
C=C(CO)CCCCC,"[None, 94.2568718720129, 82.7427092310125, 98.705283172982, 75.766064169006, 87.774076393008, 86.5893394010029, 89.2129545300135, 110.174892675024, None, 81.0760453270114, None, 102.903945892011, 85.538261826017, None, 96.7418075120169, None, 96.2159549700248, None, 97.0819173900143, None, 100.127218566995, None, None]"
Cc1ccc(CC#N)n1C,"[110.614148974985, None, None, None, 102.120187150957, None, None, None, None, None, 87.107661835014, None, None, 117.737003634014, 117.596441618013, 76.6132013189004, None, 92.6598614670143, None, None]"
C[C@@H]1CN1CCC(=O)O,"[None, None, None, 80.0506956210319, 81.6659037870203, 95.3901531260052, None, None, None, 98.4574171180371, None, None, None, 104.954645304041, None, 93.7448245280216, None, None, None, 112.470320597042]"
C#C[C@H](O)[C@H](C)CCCC,"[None, None, None, None, None, None, 87.0649912229791, 86.9338418419892, 88.5590901519878, 131.342026263015, None, 104.986648263032, None, 99.3183594660036, None, None, 96.1858345380295, None, 96.2950211040035, None, 96.3157289010226, None, 100.139768746999, None, None]"
Cc1ccc([C@H](C)N)o1,"[112.022279170996, None, None, None, None, None, None, None, None, 86.2398168880293, None, None, 118.048248098013, 118.084016110994, None, 100.869561714011, None, None, 100.536354434996, None]"
CC[C@H](N)c1ccc(C)o1,"[90.4309494989703, None, None, None, None, None, None, 111.985883648981, None, None, 100.404577545008, None, None, 98.390901163991, None, None, 100.890897019993, None, 118.078996039007, 118.006204995012, 86.2266391989912, None, None]"
CC1(C)CCC(C)(C)C1=N,"[74.5223413310071, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.1170578939969, None, None, None, None, None, None, None, None, None, 88.7485978700088]"
CC/C=C/CCCCO,"[75.4711349390015, 99.3296546279751, None, 99.7343979329877, 72.8318320849592, 88.1505817929848, 85.087082854979, 94.8285325709964, 100.407087581001, None, None, 83.5358806070075, None, 106.559813325984, 105.757229315012, 84.3259144380103, None, 94.4840301300101, None, 94.6961281720096, None, 90.7905121559899, None, 103.524552293014]"
CCC/C=C\CCCCO,"[89.6095402179753, 72.8807777869783, 98.2597517830011, None, 98.2892447060337, 71.833465265983, 88.2221178190182, 85.5370068080202, None, 100.134121166013, None, None, 96.7876156690083, None, 85.9273174059978, None, 104.822240905019, 103.907960292009, 82.1214753210115, None, 94.1734131750096, None, 93.9086043770004, None, 90.3794937610288, None, 103.522669766018]"
Cc1c[nH]cc1C(=O)O,"[110.917863331038, None, None, None, None, None, None, 110.117161846991, None, 90.1046448190094, None, None, 118.153042101034, 95.6976325360493, 119.391117358012, 111.996551302026]"
CCc1c[nH]cc1C(C)=O,"[79.5756713079828, 107.219325284995, None, None, None, None, 106.672764945984, 85.1567363540172, None, None, 100.598477826053, None, None, 87.6743024620458, None, 118.353844980919, 95.8394495700479, 117.263234339033, 95.6511968700595, None, None]"
CCCCC(=O)CCC#N,"[89.389284559032, 87.9077358100272, 83.0583462579647, 85.4999837770067, None, 85.7171018910649, 77.8644542650229, None, None, 99.4877868960396, None, None, 97.061837102065, None, 97.8612835680084, None, 89.5405142280425, None, 92.406347831048, None, 92.3341842960875, None]"
CC(C)C[C@H](O)NC(N)=O,"[86.2806049729976, None, 87.4258088979955, None, None, None, 98.9644443900055, 101.716698864012, None, None, None, None, 94.4288093380068, None, None, None, 99.0077425110031, None, None, 106.315712324994, 106.074748868996, 108.879714099012, None]"
NCCNc1ccncc1,"[89.7557498150342, None, 84.5361299530146, 105.00923858701, None, None, None, None, None, None, 99.6308589480351, None, 92.3021813370256, None, 89.5329841200259, None, 95.7647759990225, 112.841805925032, 105.344955902019, None, None]"
C=CNN=O,"[None, 82.8330705269984, 35.4461008830026, None, 111.901797443015, None, None, 95.6078987490262]"
C[C@](N)(CC#N)C(=O)O,"[None, None, None, None, None, None, None, 111.108626066985, 102.994307187997, None, None, 105.210668976001, None, 95.4811419310252, None, None]"
C[C@]1(N)CCCNC1=O,"[None, None, None, None, None, None, None, None, None, 100.492428805, None, None, 103.1624796, None, 97.0699947190087, None, 96.0277022700007, None, 89.6045201460236, None, 105.506225715004]"
COC[C@](C)(N)C(=O)O,"[None, 88.4524136220431, None, None, None, None, None, 111.604358177017, 96.0559401750364, None, None, 95.1416595620619, None, 102.66486496308, None, None, 103.161224582039, None, None]"
C=CC[C@](C)(N)C(=O)O,"[None, 100.568357394058, None, None, None, None, None, 110.241408629034, 109.264377116075, None, 105.125327752038, 85.6907465130601, None, 100.513136602055, None, None, 101.010123730048, None, None]"
C=C1CCCCCCC1=C,"[None, None, None, None, None, None, None, None, None, None, 110.223838377007, None, 93.7498446000089, None, 97.4709729699951, None, 95.9172606859942, None, None, None, None, None, None, None, None, None]"
O=C(CO)[C@@H](O)CCO,"[None, 84.9320881320137, 91.5667407890276, None, None, None, 89.5574569710354, 96.4901764030102, 78.1713061660329, None, 108.454262997016, None, 107.239405573016, 100.050662469045, None, 94.1043871850412, None, None]"
CC(C)=C1C=CC(=O)CC1,"[96.749965129032, None, None, None, None, None, None, None, None, None, 80.7164826700275, None, None, None, None, None, 104.890639386025, 111.776923152045, 89.6860963160317, None, 84.615196087029, None]"
CCCCC1=NCCC1,"[89.8756040340169, 88.0771632399918, 78.9400046909826, 99.082416081993, None, None, None, None, None, 100.062585140015, None, None, 97.6040048780159, None, 97.2243619330114, None, 87.3247799490366, None, 85.4284477510089, None, 95.8909053080251, None, 87.6460645570101, None]"
C[C@@H]1C[C@H](C=O)CCO1,"[None, None, None, None, None, None, None, None, None, 101.589942046011, None, None, None, 99.577520683027, None, None, None, 99.3710702220132, None, 94.640279871008, None]"
C[C@]1(C(=O)O)C=CCCC1,"[None, None, None, 108.109760555994, None, None, None, None, None, None, 101.193356358014, None, None, None, 109.143267879024, 107.886367352023, 83.5653735300043, None, 96.3872649270203, None, 97.4527752090054, None]"
C[C@]12CCC[C@H](C1)OC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 101.192101340017, None, None, 97.6259676930318, None, 96.0314673240269, None, 98.456789609003, None, None, 101.297522852036, None]"
CC(C)N1CC=CC1=O,"[None, None, 94.3836286900139, None, None, None, None, None, None, None, None, None, 92.0430201200379, None, None, None, None, None, 113.882843356043, 116.690946131016]"
CO[C@]1(C)CCC=CO1,"[85.0651200399988, None, None, None, None, None, None, None, None, 95.1956253360326, None, None, 101.391649202013, None, None, 99.8078164860163, None, 84.2644185560229, None, 111.832771453047, 109.593819341028]"
CN1CNC(=O)NC1=O,"[94.0792868250332, None, None, None, None, None, None, None, None, 93.9569225700568, None, None, None, None, 107.026052513019, 118.380200359031]"
N=C1N=NC(N)=N1,"[None, None, None, None, 126.419845667029, None, None, 98.1028745330049, 106.576128560014, None]"
CCO[C@@H]1C=CCC1=O,"[87.8744778329685, 85.5501844969869, None, None, None, None, None, None, None, 101.461302701015, None, None, 93.781220050001, None, None, 113.135480137004, 111.694719473003, 80.5313675150311, None]"
C/C=C/OC1(C)CC1,"[103.880977405005, None, 87.5751560399751, 69.2688359830018, 95.5664831550237, None, None, None, 84.9534234380312, None, None, 109.012746007033, None, 98.4800074420158, None, None, None, None, None, None]"
NNC(=O)N1CCNC1=O,"[82.0185638450216, 86.5868293650449, None, 104.008989241003, None, None, None, None, None, None, 95.3575226580163, None, 87.8004317710484, 93.0231891780601, None, None, None, 105.607254664034]"
NNC(=O)N1NCCC1=O,"[87.406983628043, 86.8127326050453, None, 75.3268078690092, None, None, None, None, None, None, 83.6494597360417, None, 87.3260349670334, 82.9397470570501, 91.2655364690746, None, 93.3959295240464, None]"
C=C[C@@H]1CN2C(=O)C[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 109.334658124005, None, 106.623819244, None, 95.8990629250045, None, 98.6180594219882, None, None]"
C[C@H](O)C/C=C/C=O,"[None, None, None, 102.961676720008, None, 97.2431872030352, None, 101.041499180041, None, None, None, 104.232382445046, 81.9212999500175, None, 107.709409814042, 111.272405916035, 89.4978436160433]"
CC(C)[C@H](C=O)CN(C)C,"[87.8104719150231, None, None, None, None, None, 78.3488912130125, 79.1006469949694, None, None, None, None, 95.1667599219985, None, None, None, None, 86.6382851029863, 88.9456356960107, None, 91.5849385500173, None, None, None, None, None]"
CCCC[C@H](O)C#N,"[88.7799733200365, 88.0219424479886, 90.4861702910092, None, None, None, None, 100.313588740023, None, None, 96.3973050710306, None, 97.6705208320263, None, 98.6883404300248, None, None, 105.609764700028]"
CC(=O)[C@H]1[C@@H]2C=CC[C@@H]21,"[86.0408965349964, None, None, None, None, None, None, None, None, None, 95.0287079419904, None, None, None, None, 112.750189611013, 113.203878618009, 82.2576447739887, None, None]"
C=C1CC2=C(CCC2)C1,"[None, None, None, None, None, None, None, None, None, None, 109.858628139037, None, 76.0666409800318, None, 84.267556101015, None, 95.2659063440336, None, None, None, None, None]"
C[C@]1(O)CCOC1,"[None, None, None, None, None, None, None, 101.085424810001, None, None, 104.449500558997, 97.5155261090253, None, 91.95516886001, None, 92.1660118840127, None]"
CCNN(CC)C(C)=O,"[83.8006894049809, 67.1164801129785, None, 62.4107901219812, 81.8196434919888, 76.2203806850004, 86.5159208479742, None, 100.510626566025, None, None, 91.2429461450247, None, 80.2389483210203, 90.1510804849991, None, 99.9966966950032, None, None, 97.2049091539891, None, None]"
Cc1coc(N(C)C)n1,"[110.467939377961, None, None, None, 108.443595344007, None, None, None, None, 89.8166181880232, None, None, 119.920734953994, None, None, None, None, None, None]"
C=CCOC(=O)C=O,"[None, 98.862160423014, None, None, None, 79.4922126109795, None, 110.636111790001, None, 108.151176149997, 83.0746614919948, None, None]"
CC(C)CC(=O)CC#N,"[88.350129655016, None, 80.8118640380363, 87.4847947439893, None, 75.279117184987, None, None, None, None, None, 94.1727856660468, None, None, None, 89.348496474028, None, 88.7893859550484, None]"
C=CC(=O)CCCN(C)C,"[None, 94.1376451620286, None, None, 82.3680863579953, 80.5420351680042, 79.681092820002, 79.5104103720049, None, 107.773415732023, None, None, 88.9569308580178, None, 96.3816173459989, None, 91.1274844889952, None, 90.6530876850158, None, None, None, None, None]"
CC(C)CC(C)(C)N,"[85.0337445900067, None, 84.69112467598, 78.1411857340019, 80.6029035409932, None, 84.2694386280102, None, None, None, 92.4490184430116, None, None, None, 96.2354077490113, None, None, None, None, None, None, None, 97.8926590180005, None]"
C[C@H](N)CC(C)(C)C,"[None, None, None, 83.3808858840421, 83.78123662603, None, None, 100.80555579603, None, None, None, 98.7648965280456, None, 96.9739858420371, None, 100.105883261049, None, None, None, None, None, None, None, None]"
CC(C)C(N)(C#N)C(C)C,"[None, None, 69.5945131540356, 77.9943486280159, None, None, None, None, None, None, None, None, None, None, None, None, 100.483643679022, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCC[C@]1(N)C#N,"[None, None, None, None, None, None, None, None, None, None, 101.728621535018, None, None, None, 97.7602546190138, None, 97.6040048780159, None, 97.8537534599918, None, 99.5110047290166, None, 101.143783146996, None]"
CC12CCC3[C@H](C1)[C@@H]3C2,"[None, None, None, None, None, None, None, None, None, None, None, 100.907839763021, None, None, 95.6286065460096, None, 91.4349638990392, None, None, None, 97.0216765260237, None, None, 97.0335991970293, None]"
C[C@]12CC[C@]3(C)[C@H](C1)[C@H]23,"[None, None, None, None, None, None, None, None, None, None, None, 99.6923548300225, None, None, 97.9202694140022, None, 95.2451985470145, None, 97.2758176710241, None, None, None, 99.1225766580342, None, None]"
COCC[C@@H]1NC[C@@H]2CN21,"[84.2964215149778, 85.6085428340179, 88.1173238160331, None, None, None, None, None, None, None, None, 95.2389234570303, None, None, 94.2644019800296, None, 98.6274720570358, None, None, 95.4158809950116, 91.247966217012, None, None, 103.717197556027, None]"
C=C1NC(=O)CNC1=O,"[None, None, None, None, None, None, None, None, None, 113.089671980048, None, 98.768661582036, 81.501496429043, None, 108.616787828034]"
CN1NCC[C@@H]1CC#N,"[60.8796681619946, None, None, None, None, None, None, None, None, 90.3004276270144, None, None, 72.7684536760122, 90.6505776490221, None, 97.6711483410248, None, None, 92.8638018920344, None]"
C/C=C(\C#N)CN,"[106.278061784982, None, None, None, 90.429066971975, 75.5740464149914, 84.949658384005, None, None, 108.685813818002, 76.7763536589878, None, 98.9475016470126, None]"
Cn1cnc2c1CNCC2,"[76.947663616019, None, None, None, None, None, None, None, None, None, None, 93.2654076520192, None, None, 115.18555204, 79.2763495149895, None, 94.8166098999908, 91.9401086440123, None, 88.8992000300209, None]"
C[C@H](CO)CC#N,"[None, None, None, None, None, None, 101.458792664986, None, None, None, 95.015530252988, None, 103.806303834016, 93.5459041749888, None]"
N#Cc1cc(O)c[nH]c1=O,"[None, None, None, None, 111.170121949008, None, None, None, None, None, 111.333901798022, 79.1495926970241, 112.904556825016, 88.7548729600286]"
N#CC[C@@H]1CCN=N1,"[None, None, None, None, None, None, None, None, 92.7495952540017, None, None, 97.3862592550306, None, 84.9917014870058, None]"
N#CC/C=C/CNN,"[None, None, 89.5185514130266, None, 89.5963625290085, 49.9685416700055, 63.8584533850002, 79.8944458799984, None, 109.197861162029, 104.899424512002, 73.6218659159978, None, 74.731929337013, 77.4703786130191, None]"
N#CC[C@@H]1CCNN1,"[None, None, None, None, None, None, None, None, 92.1503241590166, None, None, 101.140645602004, None, None, None, 76.6132013190074, 75.5119230240056]"
C[C@@H]1[C@H](C#N)CNN1C,"[None, None, None, None, None, None, None, 63.0313965230195, None, 100.179301814041, None, None, None, None, 91.8848878520447, None, 74.3334611220203, 92.5443998110204, None, None]"
C=N[C@H](CC(N)=O)C(=O)O,"[None, None, None, 88.4210381719797, 101.424279669966, None, None, None, 111.628831028027, 97.8512434239981, None, None, 93.9299396829823, None, 119.438180533, None, None]"
CC(=N)OO,"[None, None, 83.8847756110183, 36.4130922519867, 95.8061915930249, None, None, 98.7630140010146, None]"
C=CC1=CC1,"[None, 117.283942136017, None, None, None, 111.193967291001, None, 106.243548789997, 111.765000481004, 97.1321181099946, None]"
C[C@H](O)[C@@H]1NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.497448876952, None, None, None, 104.970333029002, None, 107.587045558958, 121.380948397017]"
CCNCCCCN,"[83.1951432200473, 84.3259144379746, 83.6576173530211, 81.3565418500166, 88.7435777980214, 81.871726739, 87.5726460040171, 100.336179064038, None, None, 90.1899860430436, None, 92.834936478036, 91.1092867280411, None, 96.3081987930416, None, 96.5077466550015, None, 91.6953801340238, None, 97.7044063181191, None]"
C/N=C/c1cccn1C,"[80.4121408050111, None, None, None, None, None, None, 80.3751177740333, None, 82.9115091520144, None, None, None, 117.381833540019, 117.882585722004, None, 93.3959295240107, None, None]"
COc1cncc(N)c1,"[68.6344243840341, 102.127089750011, None, None, None, None, 106.787599093051, None, None, 96.8660542940243, None, None, 108.149293623037, 106.079768941019, 92.3398318770375, None, 113.768636718046]"
C=CC(=O)NCNC(N)=O,"[None, 100.862659114993, None, None, None, None, 99.4181333970014, 102.488534934025, None, 109.809682437018, None, 109.242414301024, 111.067837982016, None, None, None, 109.270024697025, None]"
CC(C)(O)[C@](C)(O)CO,"[85.1893668219705, None, 98.2741844900004, None, None, None, None, 97.361158894987, None, None, None, None, None, None, 104.569982287014, 101.501463276985, None, None, 105.366291208001, 92.7452026910128, None, 101.900559001012]"
C/C=C/[C@](C)(O)CC(=O)O,"[101.682813377991, None, None, None, None, None, 95.8984354160417, None, 110.990654374997, 87.4283189340248, None, None, 105.955522159011, 108.545879311034, 99.572500611004, None, None, 106.128714643002, 93.3953020150123, None, 109.290732494009]"
CC[C@]1(C)CNC(=O)O1,"[90.8287902050359, None, None, None, None, None, None, None, None, 99.5687355570136, None, None, 98.2760670170313, None, 101.256107258034, None, None, 91.5039898890433, None, 105.946109524035]"
C[C@]1(c2ccncc2)CO1,"[None, None, None, None, None, None, None, None, None, None, None, 99.153324599028, None, None, 111.362139703022, 106.053413563014, None, None, 102.710045611001, None]"
C[C@@H]1C[C@H](C(=O)O)NC1=O,"[None, None, None, None, None, 110.801146656976, None, None, None, None, 100.181811850035, None, None, None, 99.2938866149941, None, None, None, 109.183428454994]"
N#C/C=C/c1ccc[nH]1,"[None, None, None, 127.789070304997, None, None, None, None, None, 106.212800849039, 105.39703914903, 117.451487039022, 118.087781165021, 118.330627148014, 90.5257033580164]"
C/C(C=O)=C/c1ccc[nH]1,"[102.131482313035, 92.5243195230355, None, None, 122.733230292027, None, None, None, None, None, 85.309848550023, None, None, 88.1518368110173, None, 115.990018578038, 117.929648897027, 118.042600517028, 91.8510023660233]"
CC(C)(C)C[C@](C)(O)CO,"[80.3663326480198, None, None, 80.0557156930193, None, None, None, None, 96.0910806789834, 98.1336224739986, None, None, None, None, None, None, None, None, 95.5093798359895, None, 98.0620864480008, None, None, 103.453016267016, 92.4295656639893, None, 101.977115098997]"
O=C1C=CC=C1O,"[None, None, None, None, None, 120.891491376969, None, 117.640367248009, 112.607745068016, 116.620037614017, 75.7541414980004]"
C1=C2CCCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 112.197981691017, 84.6967722570014, None, 97.8650486219989, None, 97.6504405440057, None, 97.5657268290056, None, None, 95.4585516070109, None, 83.8452425440111, None]"
CC1(C)CC=C(CO)C1,"[84.9283230779875, None, None, None, None, 101.159470871992, 81.111185830994, None, None, None, None, None, None, None, None, 84.3196393479905, None, 112.416982331999, 80.6286314099996, None, 103.470586519007, 85.7252595080086, None]"
O=C(O)Cc1nncnn1,"[None, 111.717309796946, 83.9142685340152, 99.8730774219586, None, None, None, None, None, None, 113.766754190979, None, None, 111.684679329028]"
CCC/C=C/CC(C)C,"[89.5794197860513, 73.7624279319996, 99.7111801000106, None, 100.149808891045, 72.6799749070216, 88.2101951480126, None, 99.3221245200298, None, None, 97.0223040350221, None, 83.9249361870239, None, 106.114281936038, 106.169502728042, 84.6446890100259, None, 95.5012222190458, None, None, None, None, None, None]"
CCCC(=O)CO,"[89.6384056319737, 82.6077947959608, 87.3919234120097, None, 83.4913274680129, 91.5108924879902, 100.248955313044, None, None, 97.6353803280081, None, 89.7501022340127, None, 78.5565966920232, None, 105.582154304026]"
CC(C)[C@H](C)[C@H](C)O,"[85.1184583049712, None, None, None, None, None, None, None, None, None, 93.5377465580094, None, None, None, None, 98.1894707750002, None, None, None, 99.9615561910205, None, None, 103.597970846007]"
O=CCC[C@@H]1C=CCC1,"[None, 83.4310866039867, 82.0951199430067, None, None, None, None, None, None, 88.2522382510135, 88.1518368110173, None, 97.427047339999, None, None, 110.944846218006, 111.930035348015, 83.5741586560178, None, 95.1196967470103, None]"
C[C@H](CO)NC=O,"[None, None, 97.6222026390056, None, 99.6114061690128, None, 101.21908422702, None, None, None, 91.268674014031, None, 103.897292639036, 108.965682832045, 94.6509475240167]"
CC1=CC(C)(C)CCO1,"[103.918000436019, None, None, 72.32292228596, None, None, None, None, None, 89.9797705280036, None, None, 111.700994562987, None, None, None, None, None, None, 98.9600518270165, None, 93.6237152910063, None]"
CC(C)(C)[C@H](O)C(C)(C)O,"[79.4263241660032, None, None, None, None, None, 81.6295082650052, None, 91.9746216389965, 97.546274050019, None, None, None, None, None, None, None, None, None, 103.041370363021, None, None, None, None, None, None, 102.211803465046]"
CC(=O)NC1=NN(C)CC1,"[89.2374273809873, None, 73.3030913439109, 115.574607619981, None, None, 71.9294741430259, None, None, None, 96.8434639700099, None, None, 83.13929491901, 92.0649829350181, None, None, 88.582935493999, None, 80.1077989399948, None]"
NCc1ncon1,"[79.366710811011, 104.664736146024, None, None, None, None, None, 100.476741080004, None, 78.6758234020075, None, 117.210523583024]"
COC(=O)/C(C#N)=C/O,"[94.0259485600252, None, None, None, None, None, None, 117.848700236018, None, None, None, None, 87.8663202160248]"
COC(=O)/C(=C/O)CO,"[93.9481374440433, None, None, 111.336411834016, None, 117.731983562027, 105.688830834007, 86.2304042530174, None, None, None, 107.922762874038, None, 82.9353544940255, None, 102.661099909018]"
CC(=O)[C@H](C)[C@H](N)C(=O)O,"[89.0102691229901, None, None, None, None, None, None, None, 114.902545481037, 94.4965803099784, None, None, None, 100.004226802984, None, None, None, 104.108763172037, None, None]"
Cc1nn(C)cc1N,"[109.250571917967, None, None, 78.7222590679973, None, None, None, None, None, None, None, None, None, None, 113.086534434913, 85.2734530280079, None]"
C[C@]1(C(=O)O)CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, 101.632612658011, None, None, None, 97.5148985999912, None, 94.4043364869973, None, 109.706770960957]"
CC(=O)NCCC(C)(C)C,"[89.1313783600411, None, 98.2277488240463, 96.1023758410619, 81.8315661630657, 84.7030473470212, 84.9917014870058, None, None, 97.4163796870616, None, None, 106.908708330066, 90.5784141140616, None, 97.5450190320579, None, 100.007364348048, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)NC(C)=O,"[88.6419213399927, None, None, None, None, None, 98.5584460669961, 88.5421474090306, None, 99.711807609009, None, None, 96.5642224650372, None, None, 99.5637154850262, None, None, None, 100.344336681017, None, None, 107.054290418019, 97.3931618540132, None, None]"
CCOCCCNC(C)=O,"[88.5208121030488, 86.5717691489759, 87.1917480409801, 88.3645623620153, 85.0895928910084, 99.1426569459835, 101.030831526996, 89.1225932340276, None, 101.343958518026, None, None, 94.2618919440359, None, 94.1338801080381, None, 99.5235549090563, None, 90.5671189520188, None, 108.539604221015, 97.3517462600108, None, None]"
O=C(O)[C@]1(O)COC[C@@H]1O,"[None, 112.216179452042, None, None, None, None, None, None, None, None, None, 102.855627699062, 91.3439750940193, None, 88.7266350550642, None, None, 108.759232371066]"
OCC[C@@H]1CCC=C[C@@H]1O,"[96.9783784049904, None, None, None, None, None, None, None, None, None, 104.777687766024, 91.0684986430014, None, 97.8826188740259, None, None, 98.1035020420033, None, 83.9776469430335, None, 107.66171913002, 109.905691314026, None, 104.871186607002]"
O=C(O)c1ncncn1,"[None, None, 97.1333731280271, None, None, None, None, None, None, 113.918611369024, 108.573489707, None]"
C#C/C(C)=C/CC=C(C)C,"[None, 133.985094170976, 90.7070534589866, None, 85.0444122429798, 79.2945472759792, None, 98.187588248005, None, 126.038947703992, 88.0012346510052, None, None, 106.443724160991, None, None, 107.165359510989, 87.4396140959963, None, None, None, None, None]"
CC(=O)N(O)CC(=O)O,"[88.8213889139676, None, 78.3369685419713, None, 64.0272533059307, 82.2325444139094, None, 108.38774704297, 100.323001375, None, None, 72.3988508749823, 76.5485678919922, None, None]"
C=C1NC(=O)C(C)=C1CC,"[None, None, None, None, None, 111.963293325038, None, None, None, None, 112.289598005035, None, 102.140267439049, 84.848629435046, None, None, 84.8448643810199, None, 100.092078063048, None, None]"
CCN(CC)C(=O)CCO,"[81.8397237800451, 92.7288874569827, None, None, 96.4700961149895, None, 89.1753039900015, 87.2231234910435, 99.2085453909955, 100.522549236995, None, None, 91.0841863680331, None, None, None, None, None, None, 97.533723870015, None, 93.3212559530209, None, 107.659836603024]"
C/C=C1\C=C(C)C(=O)C1,"[101.884871276016, None, None, None, 109.936439255019, None, None, None, None, 80.8005688759935, None, None, 106.219703448022, None, 84.9935840140011, None, None, 86.531608573006, None]"
Cc1nccc(C#N)n1,"[103.796891199039, None, None, None, None, None, None, None, None, 92.3755998900186, None, None, 105.801782454043, 115.47044112603]"
CCN(CC)/C(C)=C\C=O,"[78.8433683050125, 66.2580478010057, None, None, None, 88.4881816349885, None, 96.1199460930532, None, 99.8705673860362, None, None, 88.012529813048, None, None, None, None, None, None, 86.2398168880293, None, None, 107.940960635028, 83.9161510610461]"
C=C[C@H](C)N1CCCC1,"[None, None, None, None, None, None, None, None, None, 109.469572559021, None, 107.740157755035, None, 99.9339457950189, None, None, 89.5988725650379, None, 95.6348816360294, None, None, None, None, None]"
OC1CNCNC1,"[99.6729020510002, None, None, None, None, None, None, 110.810559292024, 97.4163796870259, None, None, None, 96.5861852800175, None, None, None, None]"
CCC[C@@H]1CNC(=O)N1,"[88.6456863940189, 88.5346173009783, None, None, None, None, None, None, None, None, None, None, 96.3263965540313, None, 98.3934112000204, None, None, 91.0503008820117, None, 104.02655949303, 104.777687766024]"
C[C@@H]1CNC(=O)N1C,"[None, None, None, None, None, None, 91.9225383919853, None, 100.852618971018, None, None, None, 90.6486951220269, None, 102.860020262015, 92.2218601850144, None, None]"
COC(=O)[C@@H]1C[C@@H]1CC#N,"[94.3704510010115, 102.542500707996, None, None, None, None, None, None, None, None, 98.988917241015, None, None, None, 108.154313695024, None, None, 89.6164428170292, None]"
N#CC[C@@H]1CCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 92.3981902140329, None, None, 97.5531766490016, None, 90.9423693340345, None, 91.5855660590157, None]"
COC[C@H](C#N)OC,"[86.5460412800052, 86.5761617120005, None, None, None, None, 86.6364025759911, 96.2115624070359, None, None, 94.0347336860387, None, None, 97.2030266270295, None, None]"
c1cc2nocc2o1,"[None, None, None, None, None, None, None, None, None, 117.299629861013, 119.541719518024, 119.16584162701]"
O=c1[nH]oc2c1CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 89.2035418950372, 90.0036158700147, None, 91.5937236760308, None, 95.1222067830397, 76.7707060780377, None]"
C[C@H]1CCCN(N=O)[C@H]1C,"[None, None, None, None, None, 47.0694500900127, None, None, None, None, 100.093333081045, None, None, None, 97.5889446620183, None, 98.8583953690592, None, 88.9148877549813, None, None, 100.188086940019, None, None]"
Cc1cn2cccc2cn1,"[103.36265497103, None, None, None, None, None, None, None, None, None, None, 89.9910656900464, None, None, 114.367280304033, 118.976961418023, 117.315945095043, 118.430401079047, 104.918249782026]"
C[C@H](C#N)n1cccc1,"[None, None, None, None, None, None, None, None, None, 102.373073278032, None, None, None, 118.124804196034, 117.683665369042, None, None]"
C[C@H](CN)n1cccc1,"[None, None, 87.2030432030229, None, None, None, None, None, None, 100.871444241042, None, None, None, 87.9723692370424, None, 98.0288284710134, None, 117.555026024046, 117.437054332023, None, None]"
NCc1ccc[nH]1,"[74.9797953919936, 103.781203474008, None, None, None, None, None, 99.2819639440242, None, 82.3881666460159, None, 117.462154692031, 117.381833540019, 117.754573886006, 93.6343829440151]"
C[C@@H]1CN=Cc2cccn21,"[None, None, None, None, None, None, None, None, None, None, None, 101.909971636024, None, None, None, 80.1542346060202, None, 102.265769239017, 117.640367248044, 117.738886161045, 117.823599876045]"
Cc1cncc2cccn12,"[109.448864762037, None, None, None, None, None, None, None, None, None, None, 86.625734923018, None, None, 109.556796310015, 105.468575175028, 118.429146061015, 117.214288637014, 118.319331986042]"
NNC(=O)[C@@H]1C[C@@H](O)CN1,"[82.6611330610401, 83.9054834080017, None, None, None, None, None, None, None, None, 86.4299521150129, None, 82.2833726430308, None, 97.4916807670142, None, None, 102.989287116045, 92.0599628630307, None, 94.595099223015]"
O=C(O)[C@@H]1CO[C@H](CO)C1,"[None, 111.958900761978, None, None, None, None, None, 97.4734830060244, None, None, 112.775917480056, None, 94.0071232900014, None, None, 92.4527834970021, None, 105.600352065052, 95.4529040260608, None]"
CC[C@@H](OC=O)C(C)=O,"[90.3092127529566, None, None, 99.5605779399985, None, None, 87.4502817490407, None, 100.488036242047, None, None, 98.0300834890459, None, None, 98.9964473490317, 94.9465042630196, None, None]"
O=C1CC[C@H](CO)C1,"[None, None, None, None, None, 95.4892995480046, None, None, 89.8436010750264, None, 96.6338759640041, None, None, 93.4241674290108, None, 104.28885825501, 91.0590860080252, None]"
CN(C)C(=O)c1ccon1,"[91.3690754539916, None, 94.9345815919783, None, 100.600987862011, None, None, None, None, None, 91.7386782550215, None, None, None, None, None, 121.712273149001, 117.865015470012]"
O=C(O)[C@@H]1CC[C@@H](CO)C1,"[None, 110.98563430301, None, None, None, None, None, 95.6430392530088, None, None, 111.526547061, None, 96.4192678860108, None, 94.4200242119933, None, None, 93.6042625120198, None, 101.928169397013, 96.5271994340237, None]"
CC(=O)Cc1coc(C)c1,"[85.6474483920267, None, 72.8625800259886, 102.681180196967, None, None, None, 113.040726277993, None, None, 94.6001192950024, None, None, 80.6631444050195, None, 118.00306745002, 87.2576364860277, None, None, 118.43102858801]"
C=C(O)/C=C(\O)OC,"[None, None, None, None, 118.513232266981, 107.609008373974, 44.6761307639914, 112.86439624901, None, None, 116.052769477986, 59.6779884269966, None, None, None]"
C=CC[C@H](O)/C=C/CCC,"[None, 100.730882225004, None, None, None, None, 99.9609286820221, 74.1935266149813, 89.678566208015, 109.384231335022, None, 105.661220438041, 85.677568824022, None, None, 104.551784526024, 106.615661627021, 106.006977896988, 84.0416528610503, None, 97.3071931210162, None, 100.01050189304, None, None]"
C/C=C(\C)[C@H](C)OC(C)=O,"[101.325133247966, None, 99.6352515109526, None, None, None, 101.697873593953, 93.3425912590027, None, 85.4817860160169, None, None, 106.310064744008, 87.2268885449984, None, None, None, 101.052166833014, None, None, 97.3348035170179, None, None]"
COCc1c(C)ncn1C,"[86.2385618700324, 71.8265626670004, None, None, 109.393643969999, None, None, None, 79.036641077024, None, 96.5102566909951, None, None, None, None, 90.1535905210285, None, None, 114.960903818032, 94.8291600799948, None, None]"
COCc1ncn(C)c1C,"[84.3215218750214, 74.9189270190046, 104.189711833011, None, None, None, 78.408504567969, None, 113.040098768995, None, 96.0157795989951, None, None, None, None, 115.217554998991, 93.5314714679895, None, None, 87.0198105750218, None, None]"
C/C(C(=O)O)=C(/C)C1CC1,"[97.4069670520497, 100.503723967007, None, 106.972714248011, None, None, None, None, None, None, 86.6502077740275, None, None, 108.586667396038, 84.1910000029942, None, None, 88.8960624850288, None, None, None, None]"
O=C1C=C2NCC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 113.723456070017, 89.0115241410226, 90.8099649350121, None, 98.3049324310297, None, None, 98.1279748930128, None, 92.4402333170337, None]"
C=C=C(C)[C@@H]1C[C@H]1C,"[None, None, None, None, None, None, None, None, 87.3222699130429, None, 89.4526629680503, None, None, None, 108.08528770502, None, None, None, None, None]"
CC(=O)[C@H](C)CC#N,"[85.0218219189655, None, None, None, None, None, None, 94.4670873870172, None, None, None, 100.272800655019, None, None, 92.1314988889928, None]"
CNc1ccc(C)c(N)c1,"[75.1467127860359, 100.986905896929, None, None, None, 104.346589083007, None, 105.996937753014, None, None, 90.733408837027, None, None, 88.9249278990273, 112.43267005703, 110.216308269026, 88.2698085030405, None, None, None, None, 112.387489409037]"
COC[C@H](N)C(C)C,"[85.4510380750232, 86.2555046130253, None, None, None, 88.2792211380167, None, 95.4064683600354, None, None, 95.1316194180159, None, None, 101.519033529048, None, 95.8645499300202, None, None, None, None, None, None]"
OC1[C@@H]2CC=CC[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 101.479500462005, 96.4224054310029, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)C12CCC(C1)C2,"[None, 110.756593517982, 103.65319163801, None, None, None, None, None, None, None, 111.881089645996, 99.8768424760204, None, 99.470844153011, None, 107.214932722006, None, None, None, None]"
C/C=C\[C@H](O)CC(C)C,"[99.9088454349753, None, None, None, None, 87.5481731530076, 87.7966667170223, None, 86.4362272050328, None, None, 105.173018436025, 107.325374306013, None, 104.123195879036, 98.7115582630019, None, 94.686088028035, None, None, None, None, None, None]"
CO[C@@H]1NC(=O)N(C)C1=O,"[85.4830410340494, None, None, None, None, None, None, None, None, None, 96.5949704060309, None, None, None, 109.561816382038, 94.8925384890488, None, None]"
COC(=O)[C@H](O)NC(N)=O,"[None, 102.453394430007, None, None, None, None, 95.4428638820148, 100.070115248032, None, 98.7140682990312, None, None, None, 106.633231879012, 104.070485122991, 109.191586072045, None]"
CO[C@H](NC(N)=O)C(=O)O,"[81.5209492079939, None, None, 92.7665379969946, 98.1267198749446, None, None, None, 106.845957429975, 92.0844357140046, None, None, None, 99.7789510719822, 103.250330859993, None, None]"
C/C(=C\C#N)CCO,"[None, None, None, None, 99.3365572269934, None, 94.6126694750063, 85.7942854980127, None, None, 106.471334557029, None, None, 92.9729884580084, None, 102.907083437003]"
CNC(=O)[C@@H]1C=CCCC1,"[99.2857289980147, 98.2446915670035, None, None, None, None, None, None, None, None, 93.2465823819954, None, None, None, None, 107.577632924018, 108.966937850006, 82.959199836001, None, 96.8898996359997, None, 97.9742351880086, None]"
C=C(C(=C)C(N)=O)C(N)=O,"[None, None, None, None, None, None, None, None, None, 110.420876203009, None, None, None, 115.662458880009, None, None, None]"
N[C@@H]1CC=CC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.175536760015, None, None, 85.0983780170219, None, 107.77467075002, 109.253081953997, 83.6224768490028, None, None, 104.951507759014]"
N/C=C1/N=COC1=O,"[118.706505039028, None, None, None, None, None, None, None, 91.0339856480172, None, 113.082141872031, 114.089293817021]"
N/C=C1/NC=NC1=O,"[112.598332433005, None, None, None, None, None, None, None, 86.2856250449849, None, 113.919866386985, 82.467860288993, 110.593441178001]"
N/C=C1/C=CC=NC1=O,"[125.808024392004, None, None, None, None, None, None, None, None, 95.7089276980208, None, None, 109.217313941016, 113.901041117033, 101.189591304023]"
N#CC1(C2(C#N)CC2)CC1,"[None, None, 92.0900832949904, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
c1cc2cnoc2cn1,"[None, None, None, None, None, None, None, None, None, None, 107.742667791029, 113.24215666702, 115.725837289027, 106.987774464045]"
O=C(O)C1C[C@@H]2CC[C@@H]2C1,"[None, 111.257345700002, None, None, None, None, None, None, None, None, None, 111.182044620013, None, 97.5638443020103, None, None, 97.2689150720059, None, 97.2745626529916, None, None, 97.546274050019, None]"
C=CC#CCOCC,"[None, None, None, 116.747421941052, 67.8337229000225, 85.9549278019995, 87.9045982650351, 111.257345700037, None, None, 76.9075030400491, None, 93.9261746290274, None, 100.260250475051, None, None]"
O=C1NCC[C@@H](C(O)O)O1,"[None, None, None, None, None, None, 100.014894455957, None, None, None, 110.120299391983, 91.3132271530256, None, 100.277820727007, None, None, 93.0602122089666, None, None]"
CC=C=CC(=O)O,"[80.9574461259541, None, None, None, None, 111.626948500996, 96.2341527310145, None, None, None, None, None]"
CC(=O)NCC=O,"[91.6188240360387, None, 100.574004975008, 91.7004002060111, 78.8640761020316, None, 97.3642964400504, None, None, 110.665604713033, 77.50049904505, None, 91.0496733730489]"
C[C@@H]1CNCN1C,"[None, None, None, None, None, 77.5375220759922, None, 99.9151205249951, None, None, None, 91.8553949290122, None, 93.1618686669953, 88.3281668400001, None, 90.8174950429931, None, None]"
C1CN2COCN1C2,"[None, None, None, None, None, None, None, None, None, 97.5004658930277, None, None, None, 96.3665571300369, None, None, None, 99.8799800210481, None]"
CC1=CCn2nncc21,"[109.984757448004, None, None, None, None, None, None, None, None, None, 88.3131066240025, None, None, 115.74278003202, 77.5212068419977, None, 118.108488962004]"
CC1=C(C)c2cnnn2C1,"[108.635613098022, None, 109.548638693, None, None, None, None, None, None, None, None, None, None, None, 87.3423502010279, None, None, 118.110371488999, None, None]"
CCOC(=O)C(O)O,"[91.0546934450362, None, None, None, 88.2459631609937, 84.4972243950058, None, 101.673400743015, None, None, 96.5723800820166, None, 78.5183186430128, None, None]"
C=C[C@](C)(O)/C=C/C=C/C,"[None, None, None, None, None, None, 115.209397382011, None, 102.61968431498, 109.588171760007, None, 107.427658273004, 102.107636971024, None, None, 106.443096652029, 108.334408778033, 99.3597750600061, 108.21267203202, 106.971459230014, 81.9401252200057, None, None]"
C=C[C@H](/C=C/C)CC(C)=O,"[None, None, None, None, 100.378222167003, None, 84.2951664970166, 85.2728255189738, None, 108.166863875028, None, 106.309437235009, None, 107.000324644013, 105.294755182039, 86.8698359240081, None, None, 90.558333826041, None, 94.7124434060398, None, None]"
C=C/C(C)=C/C=C/[C@H](C)O,"[None, 112.017886608043, 99.6980024110439, None, 116.415469680034, None, None, None, None, 109.233001666047, None, None, 86.9369793870526, None, None, 100.95678546504, 92.2570006890683, 108.740407101078, None, 101.426789706067, None, None, 104.65846105604]"
CC(=O)[C@@H]1CCCC[C@@H]1C,"[83.1945157110132, None, None, None, None, None, None, None, None, None, 94.5969817500103, None, None, None, 96.2711757619924, None, 96.6941168279946, None, 97.3417061160005, None, 97.2431872029995, None, None, 98.0533013219873, None, None]"
CC1(C)[C@@H](C#N)[C@@H]1CO,"[96.2335252219804, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.8723376720407, None, 105.847590611034]"
C#CCOc1ccncc1,"[None, 118.911072973011, 62.5024064359996, 102.501712623028, None, None, None, None, None, None, 132.142727747027, 85.2803556270261, None, 114.528550117018, 105.772289531046, None, None]"
NCC[C@H](O)[C@H](N)C(=O)O,"[90.7221136750199, 86.450659912032, None, None, None, None, None, None, 112.583899726041, 102.600231536064, None, 92.031097449068, None, 99.9571636280316, None, None, None, None, 105.991917681062, None, None]"
C/N=C/C(C)=O,"[76.9231907650094, None, 83.4511668920073, 89.2060519310309, None, 83.9964722130217, None, None, 94.7670366890446, 94.2135737510152, None, None]"
C/N=C/C=O,"[78.4957283189985, None, 83.3419803259976, None, 83.0828191089921, None, None, None, 92.0681204799923]"
CN[C@H](O)C(C)=O,"[85.6129353969712, None, None, None, 88.7260075459588, None, 94.1539603959874, None, None, 96.7016469360113, None, 110.309179601006, 95.9040829969918, None, None]"
C1=COc2cnccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 107.383732643008, 106.95514399602, 114.371045358023]"
C[C@@H]1CCO[C@@H]1O,"[None, None, None, None, None, None, None, 100.249582822007, None, None, None, 97.5186636540174, None, 93.6513256870436, None, None, 104.905072093024]"
CC1(C)C=COCC1,"[72.2162457560153, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.858499322018, 109.222961522037, 93.552806774007, None, 98.988917241015, None]"
C[C@H](C=O)CCOC=O,"[None, None, None, None, 89.6107952360078, 95.7145752790065, 102.90206336498, None, 99.6678819790129, None, None, None, 89.0805501309911, 99.0359804160032, None, 97.0781523360238, None, 98.0507912859937]"
COC(=O)c1c[nH]c(=O)o1,"[95.0876937879841, None, None, 114.593811053032, None, None, None, None, None, None, None, None, None, 121.298744718011, 88.9017100660502]"
C1=C[C@@H]2CC=C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 107.911467712031, 107.755217971033, None, 85.0720226390171, None, 111.758097882021, 112.148408480035, None, 97.6642457420065, None, 84.3441121990357, None]"
O=C1OC[C@@H]2C=CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 95.9762465320236, None, None, 109.594446850027, 110.070726181037, 110.688195037012, 110.90092058801, None]"
CC(=C/C#N)/C(C)=C/C#N,"[None, None, None, None, 107.277056113028, None, None, None, None, 86.3747313230453, None, None, 105.811822598017, 86.7255088540158, None, None, 106.655822203027]"
NCC[C@H](O)[C@H](O)CO,"[90.2458343440096, 85.8281709840698, None, None, None, None, None, 97.6504405440414, 100.733392261034, None, 91.5623482260387, None, 97.4565402630672, None, None, 106.384738315069, None, 109.33465812404, 92.2639032880509, None, 106.967066667061]"
CC1(C#N)CCCC1,"[77.8054684190291, None, None, None, None, None, None, None, 102.014765638973, None, None, None, None, None, None, None, None, None, None]"
COCC1(C#N)CCCC1,"[85.5018663040019, 86.8987013379352, 73.6946569599923, None, None, None, None, None, None, None, None, None, None, 94.2775796689606, None, None, None, None, None, None, None, None, None]"
O=CCC(=O)[C@H](O)CO,"[None, 77.8387263960165, 81.1456988259782, None, None, None, None, 98.628727074997, 88.7410677619921, 91.9978394720092, None, None, 108.948740089016, 94.8831258540012, None, 109.514125698015]"
CC1=C(C)C(=O)[C@H](C)O1,"[None, None, 111.296878767009, None, None, None, None, None, None, None, None, None, 89.4288176260035, None, None, None, 101.645162838015, None, None]"
CC1=CCC[C@H](C=O)O1,"[107.425148236975, None, None, None, None, None, None, None, None, 89.967847856998, None, None, 111.452500999008, 83.9192886060025, None, 99.2926315969973, None, None, 90.9467618969877]"
N#C[C@@H]1C=CN=NC1=O,"[None, None, None, None, None, None, None, None, None, None, 108.117918173009, 112.876946429014]"
Cc1cn[nH]c(=O)c1C#N,"[107.576377905985, None, None, None, None, None, None, None, None, None, 89.146438576003, None, None, 110.471076922989, None]"
CC(=O)Cn1cccn1,"[87.7088154569587, None, 76.9828041200016, 92.2293902929597, None, None, None, None, None, 94.3171127360035, None, None, None, None, 118.342549819019, 119.234867617014, 115.723954761996]"
CC(=O)Cn1cncn1,"[88.075908221995, None, 77.10265833902, 91.4035884490115, None, None, None, None, None, 94.4162591580028, None, None, 84.1012662160068, None, 116.986502870019, 116.75997212102]"
C/C=C/C[C@H](O)CC,"[101.728621534982, None, 102.256356604005, None, None, None, 90.7434489810373, 87.0179280480266, None, None, 106.511495133034, 106.666489856035, 85.8658215240104, None, None, 105.507480733037, 98.654454944039, None, 100.882739403013, None, None]"
O=C1C[C@@H]2OC[C@@H]3C[C@@H]3N12,"[None, None, None, None, None, None, None, None, None, None, None, None, 100.780455436022, None, None, 93.3802417990147, None, None, 110.762868608037, None, None]"
CCCCC(=O)NCCC,"[89.1671463730221, 87.0825614749704, 85.0469222789734, 87.5663709139973, None, 99.1671297969931, None, 82.1497132259759, None, 97.6347528190096, None, None, 96.9915560939927, None, 97.5042309470181, None, 92.1239687810118, None, 106.608131519004, 92.1107910920094, None, 97.5594517389857, None, 99.7984038510044, None, None]"
C1=CNCNC1,"[None, None, None, None, None, None, 111.392887644016, 112.671750986033, 84.7814859720372, 89.6704085910356, None, 95.6047612040341, 77.8519040850189, None]"
O=C1C[C@@H]2O[C@@H]3C[C@@H]3N12,"[None, None, None, None, None, None, None, None, None, None, None, 99.8209941750187, None, None, None, 108.806295546019, None, None]"
CCCCCNC(=O)CC,"[89.4495254229869, 87.1484499199824, 88.7485978700088, 82.2846276610276, 97.1559634520057, 98.5891940080254, None, 87.5224452840012, 86.6357750670283, 100.085175464029, None, None, 96.8704468570132, None, 96.8447189880424, None, None, None, 91.9087331940559, None, 106.600601411023, 91.9689740580465, None, 99.8096990130472, None, None]"
C=CC[C@@H]1CCC/C1=N\O,"[None, 100.387007292981, None, None, None, None, None, None, 63.0364165950068, None, 109.611389593019, None, 105.757229315012, 86.3119804230254, None, None, 98.3984312720077, None, 97.1823188300105, None, 85.8871568300279, None, 83.1920056750196]"
CN(C)[C@](C)(C#N)C(N)=O,"[80.4196709130278, None, None, None, None, None, None, 104.557432107045, None, 94.3409580780146, None, None, None, None, None, 101.397924292032, None, None, 118.717800201035, None]"
C[C@H](O)CN[C@H](C)[C@H](C)O,"[None, None, None, 85.451665583986, None, None, None, None, None, 101.511503420995, None, None, None, 103.40658060099, 90.087074567018, None, 93.7303918209867, None, 100.491173787003, None, None, None, 100.478623606999, None, None, 105.324875613998]"
CCOC(=O)c1ncn[nH]1,"[None, 97.0474043950301, None, None, 110.506844936006, None, None, None, None, None, 101.71607135505, None, None, 96.0848055890349, None, 117.176638097038, 114.969688944046]"
CCCO/C=C/C#N,"[90.8156125159265, None, 69.2832686900011, 107.39691033201, None, None, None, 100.341199136025, None, None, 98.1461726540025, None, 97.1227054750183, None, 109.366661083031, 106.970831721016]"
CC(C)CNO,"[88.4913191800163, None, 82.7552594110165, 71.1494804559977, 63.8584533850002, None, None, None, 95.527577597015, None, None, None, 94.3353104970289, None, 79.6942705090044, None]"
CC(C)=NN1CCO[C@@H]1C,"[91.5887036040078, None, None, 53.5955436899796, None, None, None, None, None, None, 85.844486217993, None, None, None, None, None, 91.4939497449973, None, 93.0940976950237, None, None, 102.467827137006, None, None]"
O=C[C@@H]1CC12CC2,"[None, None, None, None, None, None, None, None, 88.9205353360027, None, 106.110516882012, None, None, None, None, None]"
CC(C)(C)[C@@H]1C[C@@H]1C=O,"[81.6088004679861, None, None, None, None, None, None, None, None, 98.2089235539868, None, None, None, None, None, None, None, None, None, 107.040485220019, None, None, 88.509516941006]"
C=C(C)c1ncccn1,"[None, 103.008739895032, 110.437818946002, None, None, None, None, None, None, 110.767888680025, None, 88.7153398930214, None, None, 104.578767413027, 114.052898295042, None]"
CCO/C(C)=N/C(=O)NC,"[90.3462357840058, 83.5923564169719, 103.924275525967, 104.331528867009, None, 89.5172963949941, None, 98.2189636979614, 98.010630709988, 101.485148042991, None, None, 96.2523504920042, None, 95.4585516070109, None, None, 108.502581190001, 91.6784373909953, None, None]"
CCc1cc(=O)c(O)co1,"[80.1259967010202, 114.102471505988, None, None, None, None, 119.515364140019, None, None, None, 101.185826250033, None, None, None, None, 115.299758678033, 92.6391536700309, 114.366025286036]"
N#C/N=C/N1CCCC1,"[None, None, None, 110.516257571018, None, None, None, None, None, 106.325752469004, 89.7306494550262, None, 97.5983572970302, None, None, None, None, None]"
CC(C)COC(=O)C1CC1,"[88.9550483310226, None, None, 94.5718813899666, 100.56082728597, None, 104.256227786985, None, None, None, None, None, None, 95.8563923130052, None, None, None, 96.6658789229946, None, None, None, None, None, None]"
CC(=O)[C@@H]1COCO1,"[86.6596204090394, None, None, None, None, None, None, None, 94.3754710730345, None, None, None, 94.4752450040323, None, 94.093092023034, None]"
CCN[C@H](C)C(=O)O,"[85.5483019699917, 84.7946636610039, None, None, None, None, 110.436563928005, 100.634873348033, None, None, 92.8462316400431, None, 95.0061176180474, None, 101.074757157028, None, None, None]"
CCN[C@H](C(=O)O)C(C)C,"[84.7996837329913, 83.8854031200167, None, None, None, 110.974339141038, None, 87.1879829870253, None, 100.644913492043, None, None, 92.1998973700341, None, 94.9063436870139, None, None, 94.2462042190398, None, None, None, None, None, None]"
COC(=O)C/N=C(\C)OC,"[None, 101.994057841954, None, 81.8529014690119, 76.4751493389635, None, 102.529950528028, 99.4024456720054, 77.8017033649673, 98.2434365490067, None, None, 83.4474018381238, None, 95.8432146240028, None, None, 98.0131407460174, None, None]"
Nc1cc(=O)nc(CO)[nH]1,"[108.749819736019, None, None, None, None, None, None, None, None, None, 88.8533918730295, None, 115.831886310045, None, None, None, 87.5136601580234]"
CO[C@@H]1CC2=C1CC2,"[None, None, None, None, None, None, None, None, None, 95.6907299370311, None, None, None, 94.2091811880263, None, 93.3457288040304, None, 91.461319277044, None]"
CCNC(=O)CCN,"[83.7636663740387, None, 97.9943154759936, None, 87.782234010023, 78.4580777790222, 86.813360114008, 100.944862793999, None, None, 91.5472880100053, None, 107.08001828699, 92.8801171259932, None, 88.0595929880005, None, 96.5071191460031, None]"
CCC1=C(CC)C1CO,"[None, None, None, None, None, None, 86.6495802649935, 91.2404361089953, None, None, None, None, None, None, None, None, None, None, None, 97.1634935599867, 91.5441504650133, None, 101.746191787009]"
O=C1C=CC(=O)C(NO)=N1,"[None, None, None, None, None, None, 95.1435420889858, 74.2939280549774, None, None, 111.47446381406, 112.169116277018, 88.350129655016, 82.8261679280515]"
Nc1[nH]c(=O)ccc1O,"[110.676899875005, None, None, None, None, None, None, None, None, 71.2567844950122, None, 82.2733324990205, 115.231360197027, None, 67.3015952680105]"
Cc1cc(O)c(O)c(=O)[nH]1,"[107.379967588982, None, None, 116.603094871024, None, 120.155423319972, None, None, None, None, 86.2598971758716, None, None, 116.574856966024, 83.4128888429969, 78.5396539490303, None]"
CC[C@H](C)CNC(=O)NC,"[88.2396880709738, None, None, None, None, 95.1178142200151, None, 95.4754943499681, 90.8488704930209, 99.3503624249942, None, None, 95.8356845159861, None, None, 98.8389425900013, None, None, 91.3245223149971, None, 100.420265270004, 100.159221525985, 92.1823271180072, None, None]"
CC(C)Oc1cnccn1,"[None, None, 79.1194722649932, 106.173267781961, None, None, None, None, None, None, None, None, None, 96.6081480949977, None, None, None, 107.060565508003, 108.798765438002, 106.952006450992]"
CC(C)Nc1cnccn1,"[None, None, 80.1197216110003, 104.152688801997, None, None, None, None, None, None, None, None, None, 91.3471126390114, None, None, None, 93.6017524759904, 104.150806275002, 108.501326172004, 106.154442512008]"
CC/C(=C\O)C(=O)OC,"[76.423066091988, 103.440466086976, None, 112.833648307981, 106.491414844978, None, None, 92.341086894963, None, None, None, 86.8139876230064, None, 105.159840747023, 81.8547839960071, 97.7702947630241, None, None]"
CC[C@](C)(C=O)C(=O)OC,"[None, None, None, None, None, None, None, 99.9408483940371, 93.5471591930213, 100.691349158033, None, None, 97.690601120047, None, 100.761630166034, None, None, 89.93709991604, 98.527698126038, None, None]"
COC(=O)C[C@H](C)C=O,"[95.0820462069627, 102.031708382002, None, 95.1134216570262, None, None, None, None, 98.4480044830252, None, None, 93.3294135700003, None, None, 100.375712131009, None, None, 89.1822065890198]"
O=Cc1nn[nH]n1,"[None, 102.615919260989, None, None, None, None, None, None, 117.161577881005]"
C=C1[C@H](C(=O)OC)C1(C)C,"[None, None, None, None, 99.9389658670062, 93.1016278030047, None, 83.0746614919948, None, None, 106.896158150026, None, None, 98.0150232730126, None, None, None, None, None, None, None, None]"
CC1(c2ccccc2)C=C1,"[81.5642473290273, 102.378720858982, None, None, None, None, None, None, None, None, None, None, None, None, 109.43756960003, 110.567085800032, 111.416732986027, None, None, None, None]"
C=C=C(C)CCC=C(C)C,"[None, None, None, 76.9438985620285, 62.0625226270044, 98.6199419490192, None, 97.6598531790176, None, 88.9525382950289, None, 89.2600177050373, None, None, 87.0631086960195, None, 82.1948938740045, None, 106.597463866031, 87.246968833019, None, None, None, None, None]"
CO[C@]1(C)CCCC(=O)C1,"[85.2866307170103, None, None, None, None, None, None, None, None, None, 95.2633963080042, None, None, 100.367554513994, None, None, 99.5398701430151, None, 97.8895214730085, None, 89.6955089510079, None, 93.9343322460068, None]"
CO[C@](C)(CO)C1CC1,"[83.9017183539755, None, None, None, 96.252978000967, None, None, None, None, 94.0642266089999, None, None, 99.1608547070089, None, None, 91.6213340719967, None, 102.416371398994, 105.678790689996, None, None, None, None]"
CO[C@](C)(C=O)C1CC1,"[85.7390647060094, None, None, None, None, None, None, None, None, 94.9803897490053, None, None, 100.627343240016, None, None, 88.261023377027, 106.586796213023, None, None, None, None]"
CC1N(C)C=CN1C,"[75.3563007919704, None, None, None, None, None, None, None, 100.723979625986, None, None, 82.5199435360042, None, None, None, None, None, None, None, None]"
CN1CCn2ccnc21,"[68.8760153489948, None, None, None, None, None, None, None, None, None, None, None, None, 89.8141081520295, None, 91.5792909690315, None, 117.165342935031, 115.439065676038]"
C1=C[C@@H]2CNC[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 107.605243320019, 107.244425645003, None, 88.4649638020115, None, 89.6289929969975, 87.8255321310207, None, None, 96.3722047110227, None, 82.3279257820253, None]"
O=C(O)C1C=CCCC=C1,"[None, 109.367288591994, 66.6245130570078, None, None, None, None, None, None, None, 111.035835023026, 67.5036531660354, None, None, None, None, None, None, None, None]"
C=C1C=CNC=C1,"[None, None, None, None, None, None, None, 112.32787605401, None, 113.046373859015, None, 69.5455674520165, None, None]"
OCC(CO)(CO)NO,"[97.1904764470256, 82.8650734859533, None, None, None, None, 70.5433067619587, 65.4291084119584, 103.645661529993, 92.6090332379643, None, None, None, None, None, None, None, 83.1116845229727, 69.1025460980293]"
C#CC(C)(C)CO,"[None, 123.448590552005, 78.8477608680371, None, 74.69867135999, 98.6136668589993, 131.407287199029, None, None, None, None, None, None, 94.9050886690171, None, 103.478116627024]"
CC1(C)CC=CNC(=O)C1,"[85.9091196450081, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 81.3596793950087, None, 107.413853075003, 106.554793254032, 98.6230794940112, 94.1552154140199, None]"
ON=C1CCC=CCC1,"[63.4581026430122, None, None, None, None, None, None, None, None, 82.6404252640211, 86.217226564015, None, 83.4969750490343, None, 105.863905845028, None, None, None, None, None]"
C1=C[C@@H]2CC[C@H](C=C1)N=N2,"[None, None, None, None, None, None, None, None, None, None, None, 103.989536462017, 104.372944461012, None, 94.9891748750188, None, 94.970349604995, None, None, 104.381729587025, 103.984516390029]"
C[C@@H]1C=Cc2nccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.474480390017, None, None, None, 113.669490296011, 115.029929808001, 107.309059072018, 107.829264033025]"
CC(C)(C)/N=C(\N)NO,"[76.2994468190148, None, None, 78.8716062100126, None, 96.6991369000176, 71.9244540710029, None, 97.7935125960012, None, None, None, None, None, None, None, None, 95.7195953509939, None, None, None]"
C#C[C@@H]1C[C@@H]1C(=O)O,"[None, None, None, None, None, None, 110.027428060004, None, 131.837758373012, None, 107.555670109002, None, None, 112.374939228998]"
CC(C)=CC(C)(C)C(C)C,"[93.2057942969557, None, None, 90.8049448629891, 70.6794762149716, None, 66.0905028980007, 83.3840234289985, None, 87.1641376450141, None, None, None, None, None, 104.083662811993, None, None, None, None, None, None, 91.7995466280105, None, None, None, None, None, None]"
Cc1nc(=O)[nH]c(C)c1C,"[None, None, None, None, None, None, 103.769280803038, None, 105.346838428979, None, 93.3055682280248, None, None, 98.4988327120396, None, None, None, 87.9391112600193, None, None]"
O=CC(=C1CC1)C1CC1,"[None, None, None, None, None, 109.903181277996, None, None, None, None, None, 92.642291215023, None, None, None, 104.969078011041, None, None, None, None]"
CC(C=O)=C1CC1,"[103.083413465986, None, None, None, None, None, None, 89.8894092320177, None, None, None, 94.7965296120415, None, None, None]"
N#CC1=NOCCC1,"[None, None, None, None, None, None, None, None, 94.8178649180233, None, 98.9939373130023, None, 84.3466222349937, None]"
CNC1=NOCCC1,"[75.7089608499718, 98.080911717989, None, None, None, None, None, None, 92.2921411930153, None, None, 86.9696098550059, 92.8029335190098, None, 96.1312412550246, None, 87.1164469610275, None]"
N#CC1=NOCC1,"[None, None, None, None, None, None, None, None, None, 82.784124825015, None]"
CCCCC1=NOCC1,"[89.9151371009884, 88.2283929089667, 75.1473402949986, None, None, None, None, None, None, 100.098980661995, None, None, 97.6033773689818, None, 97.4213997590133, None, 84.5311098809916, None, 91.7185979670009, None, 82.8895463369985, None]"
N#C/C=C/N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 106.409838675006, 104.859891444995, 90.4472647330004, None, 98.2108060810177, None, 97.901444144014, None, None, None, None, None]"
CCO[C@@H]1OC[C@H](CO)O1,"[88.8715896340549, 94.3014250110431, None, None, None, None, None, 99.8737049310283, None, None, 101.612532370061, None, None, 94.744446365066, None, None, 95.8846302180409, None, None, 92.6466837780119, None, 106.79575671003]"
O=c1[nH]cc2ccccn12,"[None, None, None, None, None, None, None, None, None, None, None, 74.4075071840117, 103.995811552001, 112.895771699003, 111.493916593011, 114.219815689013, 115.760350284011]"
O[C@H]1CC=CC[C@H]1O,"[None, None, None, None, None, None, None, None, 104.552412034987, None, 83.6996604559863, None, 107.886994860986, 108.465558158988, 83.7235057979974, None, None, 104.601985246004]"
CCCC/C=C/C(=O)CC,"[89.1244757609872, 88.1744271349603, 71.3201629039948, 99.6088961329835, None, 96.1764219029819, None, None, 84.1295041209712, 100.208794737003, None, None, 96.89993978001, None, 97.6993862460248, None, 79.8511477590007, None, 104.89001187699, 107.101353593008, 88.8207614050049, None, 100.41775523401, None, None]"
C=CO/C(C)=C(\C)C(C)C,"[None, 69.4395184310346, None, 98.2440640580051, None, 97.901444144014, 95.3418349330202, 73.9531906679817, None, 113.437939475025, None, 106.365913045009, 86.2724473560182, None, None, 86.4920755060344, None, None, 86.6909958590316, None, None, None, None, None, None]"
CC1(C)OC(O)OC1(C)C,"[None, None, None, None, 102.912731018025, None, None, None, None, None, None, None, None, None, None, None, 95.9203982310219, 108.037597021034, None, None, None, None, None, None]"
CC(C)(O)C(C)(C)OC=O,"[85.0889653820456, None, 98.4103539430133, 81.889296991027, 87.7508585600309, None, 94.8599080209885, 98.9142436700252, None, None, None, None, None, None, None, 105.189333670019, None, None, None, None, None, None, 97.7834724520265]"
C1C[C@@H]2NN2C1,"[None, None, None, None, None, None, None, 97.5123885640332, None, 97.5443915230238, None, None, 88.0476703170306, 96.5121392180261, None]"
N#CCCN1CCOC1=O,"[None, None, 77.6467086420376, 94.8210024630154, None, None, None, None, None, None, 93.5735145710261, None, 94.9038336510203, None, 91.676554864, None, 95.162994868008, None]"
CCOCc1nc[nH]c1C,"[88.1123037440458, 85.5696372760092, None, 104.192221869004, None, None, None, None, 112.845570979022, None, 101.080404738049, None, None, 94.3823736720527, None, None, None, 115.135978829018, 91.0929714940466, 87.44212413199, None, None]"
CC(C)C#CC(=O)O,"[76.1344119520034, None, 124.937041899992, None, 123.265357924004, None, None, None, None, None, 82.5168059910121, None, None, None, 111.723584887002]"
CC(C)=CC(=O)CCC=O,"[97.0580720480032, None, None, 97.9033266710093, None, 82.4314647670493, 78.0790623430161, 85.2646679020301, None, 85.2232523080276, None, None, None, None, None, 106.538478020038, 91.7098128410231, None, 89.9684753660321, None, 90.0582091530196]"
C#C[C@H](O)[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 110.080138816013, 131.790695198024, None, 105.900928876042, None, 101.414867035025, None, None]"
c1ccnccocc1,"[None, None, None, None, None, None, None, None, None, 101.431809778018, 95.6511968700239, 83.5409006790304, 92.10263347503, 113.52704575305, 106.471962066027, 96.8478565330345]"
c1cnc2c(c1)COCC2,"[None, None, None, None, None, None, None, None, None, None, None, 112.363016558028, 106.040235874011, 110.245173683024, 81.1249910289948, None, 95.4805144220268, None, 88.5691302959981, None]"
C=CC(=O)C/C=C/CC,"[None, 94.6791854289811, None, None, 93.3212559530209, None, 99.4049557079277, 75.4385044709769, 108.233379829003, None, 104.972843065031, 77.6291383900106, None, 107.437698417014, 106.389130878022, 83.1468250270266, None, 100.462935882003, None, None]"
C=CCN1CCC1=O,"[None, 91.5278352310188, 82.5726542920138, None, None, None, None, None, 109.736263884025, None, 107.622813572011, 76.8918153150173, None, 96.6765465760033, None, 100.128473585027, None]"
CC(C)=C=C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 98.8401976079981, None, None, None]"
C[C@@H]1O[C@](C)(O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.913109181016, None, None, None, 101.486403061023, None, None, 105.493675535, 108.393394624027, 110.633601754007]"
CNC(=O)c1nonc1C,"[None, 104.80592567106, None, None, None, None, None, None, None, None, 92.2293902930667, None, None, None, 93.1191980550673, None, None]"
CC(=O)Nc1nonc1C,"[88.4862991080289, None, 86.2165990549809, None, None, None, None, None, 113.897903572005, None, 97.1358831640207, None, None, 101.057186905001, 92.5876979320181, None, None]"
CCC1(CC)CN=C(C)O1,"[None, 85.0895928909727, None, None, None, None, None, 108.047637165008, None, None, None, None, None, None, None, None, None, None, None, None, 85.6832164050078, None, 94.2443216920089, None, None]"
COC(OC)C(C)=C1CC1,"[None, 75.4215617280197, None, None, None, 99.4137408340482, None, None, None, None, None, None, None, 84.3629374690238, None, None, None, 88.9575583670162, None, None, 96.7738104710431, None, None, None]"
CC(=O)C(C)=C1CC1,"[None, None, None, None, None, None, None, None, 95.3261472080241, None, None, 89.5436517730346, None, None, 94.6409073800421, None, None, None]"
CN1C(=O)CCC[C@@H]1O,"[93.3626715470233, None, None, None, None, None, None, None, None, 95.2100580429962, None, None, 91.9281859730067, None, 96.471351133022, None, 99.1658747789963, None, None, 104.523546621024]"
COC(=O)C1C=C1,"[None, None, None, 96.4807637679983, None, None, None, 97.9039541800077, None, None, 95.6442942710056, None, None]"
CCn1nnnc1N,"[None, 82.4151495330191, None, None, None, None, 116.873551250019, None, 100.147298855051, None, None, None, None, 92.2224876940485, None]"
CC(C)(C)C[C@](C)(N)C#N,"[81.1287560829853, None, None, 82.7734571720419, None, None, None, None, None, 98.7994095230298, None, None, None, None, None, None, None, None, 97.9748626970427, None, 100.844461354039, None, None, 100.364416969038, None]"
Cc1cnc2nncn2c1,"[107.759610533986, None, None, None, None, None, None, None, None, None, None, 89.8454836019859, None, None, 105.163605801013, 117.858740379992, None]"
Cc1ccnc2nncn12,"[108.503208699071, None, None, None, None, None, None, None, None, None, None, 89.1709114271196, None, None, 115.333016655127, 105.546386291117, 117.1804031511]"
Cc1nnc2ncccn12,"[113.659450152001, None, None, None, None, None, None, None, None, None, None, 90.1673957190293, None, None, 105.498068098025, 115.405180190016, 112.32787605401]"
C/C(=C\C=O)C(C)(C)C,"[None, None, 96.0233097070118, None, 90.6461850859975, 70.0626348679952, None, None, 86.6558553550133, None, None, 103.59671582801, 86.4996056140154, 100.026189618, None, None, None, None, None, None, None, None]"
CN1CN(C)C(=O)OC1=O,"[93.9644526780378, None, None, None, None, None, None, None, None, None, 94.3754710729988, None, None, None, None, None, None, None]"
C[C@H](C#N)N1CCCC1,"[None, None, None, None, None, None, None, None, None, 101.488913097017, None, None, None, 91.6916150800333, None, 95.789248850032, None, None, None, None, None]"
CC[C@H](C#N)N1CCCC1,"[91.1048941650165, None, None, None, None, None, None, None, None, None, 100.147926364014, None, None, 99.5668530300183, None, None, 91.395430832032, None, 95.7980339760098, None, None, None, None, None]"
CN(C)[C@@H]1C=CC[C@H]1O,"[79.4922126109795, None, None, None, None, None, None, None, None, 90.112174927026, None, None, None, None, None, None, 111.844694124017, 111.741155139028, 83.9098759710263, None, None, None]"
Cc1[nH][nH]c(=O)c1CCO,"[110.213798233032, None, None, None, None, None, 115.242655359034, 78.0633746180557, 98.9010659810228, None, 90.1310001970498, None, None, 73.2591657140574, 81.4387455290587, 87.9359737150629, None, 92.0304699400339, None, 104.255600278058]"
N#CCCN1C=NCC1,"[None, None, None, 74.9929730810317, None, None, None, None, None, 91.9997219990402, None, None, None, 109.003333372021, 83.5308605350201, None, 88.5634827150124, None]"
CN(C)c1cccc(=O)[nH]1,"[68.4963724040259, None, 99.2317632239726, None, None, None, None, None, None, None, 89.9973407800663, None, None, None, None, None, 114.169614969068, 108.900421895995, 115.370039686034, 89.3340637670287]"
C/C(C=O)=N\N(C)C,"[None, 85.5269666639742, None, None, 60.2170186579911, 67.4967505669815, None, 86.0132861389948, None, None, 92.4471359160163, 90.6286148340062, None, None, None, None, None]"
CCC(=O)/C=N/N(C)C,"[84.3321895280301, None, None, 90.4930728900274, None, 63.8371180789827, None, None, 100.157966508024, None, None, 89.4915685260234, None, 102.919633617007, 89.4150124280384, None, None, None, None, None]"
CC(=O)/C(C)=N/N(C)C,"[87.6699098989856, None, 83.7172307079776, 92.3461069670217, None, 57.1666974090235, 67.2206466069652, None, 94.4783825490243, None, None, 85.665018644018, None, None, 91.1375246330055, None, None, None, None, None]"
CCCC/C(C)=C\C#N,"[88.6651391729698, 87.9014607199717, None, 99.60011100697, 101.515268474986, None, None, None, None, None, None, 96.2347802400129, None, 96.7800855610273, None, 83.735428469003, None, 85.9593203650241, None, None, 106.780068984998]"
C=C(C)C/N=C/C(C)C,"[None, 99.8071889770179, 85.3148686220103, 62.936642664009, None, 87.7665462849913, 76.605043702028, None, 110.354360248999, None, 88.966343492994, None, None, 75.6217370990137, None, 95.9423610460021, 82.2588997920212, None, None, None, None, None, None]"
CCC[C@](C)(CO)OO,"[89.1150631259753, 87.2507338869738, None, None, None, 97.3454711699909, None, 44.3730439170075, 100.10086318899, None, None, 97.0499144310238, None, 96.6301109100136, None, 100.806183304993, None, None, 93.6908587540152, None, 103.329396994007, None]"
COCC(=O)CCC(C)=O,"[88.7893859550484, 78.5691468719915, 81.4676109429859, None, 85.756007449038, 79.305842438022, 86.3527685079938, 87.3385851470017, None, 96.0571951930333, None, None, 82.2381919950022, None, 91.322012278932, None, 92.1045160020253, None, 95.4315687200433, None, None]"
CC(=O)CCC(=O)CO,"[88.5358723190464, None, 86.162005771976, 80.1611372050028, 89.4752532920289, None, 85.1441861740132, 91.6426693779785, 95.0795361710404, None, None, 92.9554182060171, None, 91.9903093640282, None, 79.2782320420204, None, 110.437191437039]"
Cc1cc(C)c(CN)o1,"[111.732997522013, None, None, 109.512243170984, None, 103.228368045012, 70.9769154810054, None, None, 86.1224727050402, None, None, 117.870663051034, 89.5066287420211, None, None, 77.3944500240324, None, 99.7224752620178, None]"
CCc1cc(C=O)oc1C,"[None, 108.104112975008, None, None, 106.593698812005, None, None, None, 112.549386731021, None, 100.094588099041, None, None, None, None, 118.648774211031, 90.3198804060366, 84.2004126380418, None, None]"
CC1(C)CC[C@H](C#N)N1,"[82.0298590069931, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.4109814520117, None, 98.5371107610143, None, None, 95.1021264949834]"
CC(=O)c1cccnc1N,"[85.3870321570422, None, 102.671767561991, None, None, None, None, None, 110.538847895032, None, 95.9454985910299, None, None, 108.682048764047, 113.915473824032, 105.075754541021, None, None]"
CN1C=C(CCN)N(C)C1,"[53.9739316170231, None, None, 92.2350378740168, 61.5266299409306, 86.5836918200171, None, 52.9328941860119, None, None, 90.3286655320145, None, None, 99.2593736200456, 79.8078496380387, None, 90.2552469790215, None, 98.0614589390381, None, 89.8254033140366, None, None, 83.4248115140382, None]"
CC(=O)C[C@@H]1COC(=O)C1,"[87.0536960610076, None, None, None, None, None, None, None, None, None, 94.9684670779998, None, None, 91.8077042449899, None, None, 96.3433392969885, None, 94.3227603169892, None]"
CC1(C=O)CCC1,"[79.2707019340037, 82.7289040330474, None, None, None, None, None, 99.2631386740361, None, None, 87.7276407270182, None, None, 98.372703403037, None, None, None]"
CCOC(=O)C1(C)CCC1,"[None, 93.0589571909697, 99.5618329579953, None, 91.3408375489915, 82.5525740039932, None, None, None, None, 101.434319813905, None, None, 96.0145245809626, None, 100.046897415019, None, None, None, None, 98.489420076992, None, None, None]"
CCCCCN(N)N=O,"[88.8778647240034, 89.3817544509796, 89.2066794399223, 80.4140233319707, 71.5535962519762, 56.2373565800156, 33.4587798799907, None, 100.255857912027, None, None, 96.7882431780424, None, 98.9744845340158, None, 97.8518709329965, None, 89.0742750408999, None, 82.2921577689729, None]"
C#CC[C@H](CO)C(C)C,"[None, 123.329991351019, None, None, None, None, 85.5627346769909, None, 130.428373159039, 86.9062314460232, None, None, 91.519050105041, None, 102.23627631602, 93.3024306830328, None, None, None, None, None, None]"
C[C@]12CCCC[C@@H]1OO2,"[None, None, None, None, None, None, None, None, None, None, 99.2882390340083, None, None, 100.408342599034, None, 95.2062929890414, None, 95.9398510100085, None, 100.045642397022, None, None]"
C[C@]12CCCCC[C@@H]1OO2,"[None, None, None, None, None, None, None, None, None, None, None, 99.3924055280307, None, None, 97.5293313070261, None, 95.375720419006, None, 95.1824476470302, None, 94.072384226015, None, 96.3740872380179, None, None]"
C[C@]12CCC[C@@H]1OO2,"[None, None, None, None, None, None, None, None, None, 99.5229274000222, None, None, 100.499958913017, None, 96.6740365400097, None, 100.342454154022, None, None]"
C=C(CCN)C(=O)O,"[None, 103.704647375987, 69.6409488199897, None, 103.483764207974, None, None, 110.396403351999, None, 87.8487499639978, None, 88.6663941910023, None, 99.3058092859997, None, 112.427649985007]"
CC(C)[C@](C)(O)CC(=O)O,"[86.6043996170005, None, None, None, None, None, 94.0661091360665, None, 111.287466132033, None, None, None, 94.4087290500575, None, None, None, 98.2842246340464, None, None, 104.960920394061, 92.9660858590615, None, 109.148287951047]"
C=C1OC(=O)CC1(C)C,"[None, None, None, None, None, None, 74.5116736779984, None, None, 112.814823037993, None, 93.9060943410068, None, None, None, None, None, None, None]"
C=C1OC(=O)C[C@@H]1C,"[None, None, None, None, None, None, None, None, 113.388993773006, None, 93.3356886600201, None, None, 100.285978344022, None, None]"
C[C@@H]1CCCC=CC1=O,"[None, None, None, None, None, None, None, None, None, 100.871444241042, None, None, None, 97.17855377602, None, 95.981894113045, None, 79.9289588750183, None, 104.325881286024, 107.856874429026]"
CC1=CCCCCC1=O,"[100.491801295966, None, None, None, None, None, None, None, None, 89.4595655669972, None, None, 103.997066569998, 79.1345324809908, None, 95.976874041022, None, 94.8348076610162, None, 90.2132038760206, None]"
C#CC[C@@H]1C(=O)C=C[C@@H]1O,"[None, 125.778531469008, None, None, None, None, None, None, None, None, 131.788185161994, 89.5700071510037, None, None, 115.060050239996, 112.517383771995, None, 108.008731606999]"
C#CCC1=C[C@H](O)CC1=O,"[None, 113.082141871996, 97.5494115949754, None, None, None, None, None, None, None, 131.83211079199, 80.2333007399989, None, 112.871926356991, None, 103.622443697016, 92.5933455130039, None]"
O=Cc1ncco1,"[None, 102.442726777034, None, None, None, None, None, None, 117.691195477023, 119.677888971037]"
O=Cc1cnoc1,"[None, 106.178915363018, None, None, None, None, None, None, 116.734871761048, 117.410071445019]"
CC1=C(C)CC(C)(C)C1,"[104.876834187988, None, None, None, None, 84.8586695790207, None, None, None, 85.9298274420272, None, None, None, None, None, None, None, 101.045264234031, None, None, None, None, None, None, None]"
CC1=CC(C)(C)C[C@@H]1C,"[105.317973015051, None, None, 72.9491762680197, None, None, None, None, None, 88.3168716780287, None, None, 112.186686529045, None, None, None, None, None, None, 96.3784798010425, None, None, 100.442855594018, None, None]"
CC(C)NC[C@H](N)C(=O)O,"[82.3454960340166, None, 85.9216698250478, 84.0943636170242, None, None, None, None, 112.004081410007, None, None, None, 90.4980929620147, None, None, None, 96.3684396570322, 90.2659146320302, None, None, 99.8423294810362, None, None]"
C=CC(=O)N(C)C(C)=O,"[None, 93.9864154929823, None, None, 96.2711757619924, None, None, None, 110.618541538009, None, None, 94.8002946659963, None, None, 97.4339499390172, None, None]"
N=c1ccccn1CCO,"[None, None, None, None, None, None, 73.5999031009819, 88.0677506049799, 99.8642922959807, None, 100.536981943995, 112.989270540016, 110.327377361995, 115.239517814006, 111.216557614998, 95.0550633199952, None, 89.4244250630146, None, 111.161336822994]"
CCCC[C@H](CO)C(C)=O,"[88.4348433699805, 87.8161194959732, 86.0233262830051, None, None, 95.7346555669915, None, 85.9649679460098, None, 100.154828963032, None, None, 96.1155535300286, None, 97.5406264690333, None, 95.5897009880365, None, None, 93.4091072130131, None, 103.181932379023, 94.8630455660163, None, None]"
COCN/C(C)=C\C(C)=O,"[95.4905545659301, 76.8949528599737, None, 106.902433239939, 106.677785018007, None, None, 86.374731322974, None, 95.6185664020349, None, None, None, None, 96.8679368209838, 91.3640553819686, None, None, None, 94.7136984239653, None, None]"
CCCC/N=C/C=C(C)C,"[89.1533411750213, 88.7624030679739, 71.0390388719912, 76.8497722119808, None, None, None, 97.8957965629926, None, 100.063840158012, None, None, 97.1151753670017, None, 98.6450423089914, None, 78.1788362740138, None, 94.5518011020173, 109.900671242003, 83.4367341850081, None, None, None, None, None]"
NCCC1CCOCC1,"[85.7045517111322, 80.8451220150237, None, None, None, None, None, None, None, 97.7326442230478, None, 89.7469646890207, None, 97.465325389045, None, 95.5087523270268, None, None, None, None, None, None, None, None]"
C[C@@H]1CCOC[C@@H]1CN,"[None, None, None, None, None, None, None, 85.1228508680314, None, 99.1376368740319, None, None, None, 98.5295806530333, None, 94.1715306480143, None, 93.4480127710219, None, None, 89.2060519310309, None, 99.4275460320133, None]"
NC(=O)/C=C/[C@@H]1CO1,"[101.549781470041, None, 100.854501498013, None, None, None, None, None, 112.95538505403, None, 110.840679724019, 110.428406311026, None, 104.088055375018, None]"
C1=NCOc2ccncc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 73.8483966650322, None, 114.808419131025, 106.195858106011, 106.108006846019]"
O=C1COC2=C1CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 90.6901107160293, None, 88.2465906700278, None, 98.5647211570159, None, 91.7242455480223, None, 90.4240469000233]"
Cc1ccccc1ON,"[104.976608119022, None, None, None, None, None, 73.3156415240218, 37.8915034559281, None, 89.8379534940406, None, None, 110.856994958049, 111.829006399021, 110.870800156014, 111.994041266032, 83.9431339480493, None]"
Cc1ccc(O)c(CN)c1,"[107.759610534022, None, None, None, 117.602716707997, None, 100.506861511999, 81.4845536860144, None, None, 88.712829856992, None, None, 110.703882762008, 112.944089891988, 89.3095909160192, 85.49245366899, None, 102.250081513985, None, 110.515630062019]"
CCC(=O)CNC(C)=O,"[84.4551812920406, 87.0411458810036, None, 79.7331760670132, 93.5364915400125, 100.397674945954, 89.4777633279869, None, 100.655581145052, None, None, 89.1043954730379, None, 79.5963791050375, None, 109.605114503035, 97.3831217100029, None, None]"
C[C@@H]1CN(O)[C@H](C)CN1C,"[None, None, None, 64.285159504993, None, None, None, None, 83.6124367049568, None, 100.618558114003, None, None, None, 95.1623673590096, None, 71.4538223210141, None, 101.124957877008, None, None, 89.9126270649948, None, 90.3989465400154, None, None]"
C[C@H]1CN(C)C[C@@H](C)N1O,"[None, None, None, 87.4734995819821, None, None, None, None, 65.3330995349867, None, 101.085424810001, None, None, None, 91.5736433880101, None, 91.9727391120013, None, None, 91.5604656990078, None, None, 101.055304378006, None, None, 71.5259858560102]"
CN1CCN(C=O)CC1=O,"[96.8691918389807, None, None, None, 95.0443956670221, None, None, None, None, None, 93.0821750240181, None, None, 92.0191747780267, None, 93.2754477959939, None, 93.6996438800286, 83.5672560569996, None]"
CCCN1CCNCC1=O,"[90.213203875985, 81.864196631019, 93.966335205033, None, None, None, None, None, None, None, 99.7199652260955, None, None, 97.8863839280521, None, 93.3934194880527, None, 89.8749765250542, None, 92.1070260380546, None, 93.2810953770509, 80.1962777090211, None]"
CCN1CCNC(=O)C1,"[82.4283272220215, 80.3205244909927, None, None, None, None, None, None, None, 99.6164262410358, None, None, 91.1588599390229, None, 91.8189994070327, None, 91.5541906090593, None, 108.38837455204, 81.0189420080129, None]"
CC1(C)C[C@@H]1C1(C)CC1,"[95.7879938319638, None, None, None, None, 95.3845055449838, None, None, None, None, None, None, None, None, None, None, 106.519652750014, None, None, 97.7615096370106, None, None, None, None, None, None]"
Cc1cccn(N)c1=O,"[107.785338403028, None, None, None, None, 67.8870611650305, None, None, None, 86.9890626340281, None, None, 109.954637016045, 114.813439203048, 113.826995055041, 85.2157222000466, None]"
N=NC1=NC=CN(O)N1,"[None, 58.9036423210255, None, None, None, None, 32.439077754997, None, None, 66.044694741045, 109.307047728039, 110.917863331038, None, None]"
O=C1C[C@@H]2CCOCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 100.243935241021, None, None, 96.7964007950218, None, 93.5490417200165, None, 95.5338526870348, None, 89.3340637670287, None]"
CN(C)c1cc[nH]c(=O)c1,"[78.496983337031, None, 98.119189766928, None, None, None, None, None, None, None, 90.2452068349755, None, None, None, None, None, 112.948482455048, 110.986889321007, 98.6280995660342, 113.646272462998]"
CC(C)=CNCC(C)C,"[99.5329675439612, None, None, 96.798283322017, 66.1407036180166, None, 87.7433284519786, None, None, None, None, None, None, None, 102.903318383013, 78.3332034880165, 88.750480397004, None, 95.7070451710255, None, None, None, None, None, None]"
C=CCC(C)(C)C(C)C,"[None, 98.8627879319767, 69.9314854870053, 84.8134889309921, None, 80.441633728008, 85.2646679019944, None, 109.172760802021, None, 104.762627550027, 85.2031720200426, None, None, None, None, None, None, None, 94.1445477610111, None, None, None, None, None, None]"
CC(C)C(C)(C)CCO,"[84.8285491470254, None, 78.0746697799915, 82.3335733629754, None, 82.2199942339768, 83.9826670149852, None, None, None, None, 93.679563592008, None, None, None, None, None, None, None, None, None, 96.4518983539998, None, 91.8510023660233, None, 103.213307829015]"
CC(C)C(C)(C)CCCO,"[85.190621840003, None, 79.9647268879993, 84.1163264320044, None, 81.2523753559942, 86.722371308988, None, 94.9941949470062, None, None, None, 93.7241167310025, None, None, None, None, None, None, None, None, None, 94.9358366100108, None, 95.2941442490336, None, 93.1373958160214, None, None]"
C=C(C)C(C)(C)CCCO,"[None, 96.5046091100094, 92.0354900119855, 73.9067550019919, None, 71.2668246389868, 88.05582793401, 84.5951157990084, 94.9508968259728, 109.275672278011, None, 88.5540700800362, None, None, None, None, None, None, None, None, 95.1843301739898, None, 95.8193692819916, None, 93.4442477169957, None, 103.689587159989]"
CC(C)C(C)(C)CC=O,"[85.3035734600032, None, 78.8766262819999, 83.527095480994, None, 76.1952803249567, 82.6397977549513, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.3846426500002, None, 86.739941561015]"
CN1CCCN(N=O)CC1,"[80.469244123974, None, None, None, None, 47.0179943519999, None, None, None, None, 89.9220397000423, None, None, 89.1056504910347, None, 95.3688178200234, None, 86.8836411220446, None, 88.5465399720552, None, 89.9841630909925, None]"
CCN1CCN(N=O)CC1,"[82.342985998023, 81.4889462490033, None, None, None, 48.2115164699828, None, None, None, None, 99.4658240810237, None, None, 91.3238948060343, None, 92.0310974490323, None, 89.7952828820413, None, None, None, None, None]"
NC(=O)N=C=O,"[104.978490646017, None, 97.9874128770467, None, None, 115.335526691049, None]"
C[C@](O)(C#N)C1CCCC1,"[None, None, None, None, None, None, None, None, None, None, 101.809570196027, None, None, 104.659088565038, 94.4030814690361, None, None, None, None, None, None, None, None]"
COC(OC)/C(C)=C/CO,"[None, 74.9973656440206, None, None, 93.3319236060296, 99.8981777820022, None, 96.5730075910151, 79.7068206890084, None, None, None, 83.2070658910529, None, None, None, 88.5659927510417, None, None, 106.906198294037, 78.7768523510378, None, 103.077138376037]"
CCOC(=O)/C=C(\C)CO,"[89.2863730830064, 95.2539836729923, None, None, 105.513128313987, None, 102.730125899022, None, 80.3951980620182, 101.428044724028, None, None, 95.3945456889941, None, 108.909207022009, 87.087581547029, None, None, 77.2965586199942, None, 103.889762531019]"
COC/C=C(\C)CO,"[85.6148179240378, 69.320919230013, 95.789248850032, None, 99.7915012519862, 93.9701002590235, 81.8020732400332, 95.3663077840297, None, None, 78.5496940930406, None, 106.58993375805, 87.2839918640325, None, None, 81.2109597620275, None, 102.87194293302]"
C/C(=C\CO)C1OCCO1,"[98.4090989250164, None, 96.2724307800249, 79.3114900190077, 92.0147822150378, None, None, None, None, None, 87.6033939450465, None, None, 107.637873788044, 78.468745432031, None, 103.742925425033, 78.5390264400319, None, None, None, None]"
CC(C)CC(N)CC(C)C,"[None, None, None, 80.8859100999921, 85.334948910031, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.4062273020249, 99.1093989690318, None, None, None, None, None, None, None, None, None, None]"
C[C@](O)(CC(=O)O)C1CC1,"[None, None, None, 94.4771275310275, None, 110.440956490994, None, None, None, None, 101.32199570301, None, None, 107.013502333015, 93.0821750240181, None, 108.133605898005, 102.398801146967, None, None, None, None]"
CC(C)=CCCC1(C)CC1,"[98.301794886002, None, None, 98.3363078809862, None, 94.9584269339895, 96.0540576479698, None, None, None, 87.1421748299982, None, None, None, None, None, 106.409838675006, None, None, 97.7269966419908, None, 97.6642457420065, None, None, None, None, None, None]"
CC1(C)CCC(C(N)=O)=N1,"[70.2621827299907, None, None, None, None, 97.7345267499717, 107.355494738008, None, None, None, None, None, None, None, None, None, 96.6012454960151, None, 86.9940827060154, None, 119.674751426009, None]"
C=CCn1ncccc1=O,"[None, 91.4719869300171, 75.9938499360016, None, None, None, None, None, None, None, 109.940831818008, None, 107.624068590008, 79.1872432370004, None, 109.808427419021, 110.729610631014, 113.906688698019]"
CC(C)=C=CC=O,"[None, None, None, None, None, None, 90.7949047190144, None, None, None, None, None, None, 90.3958089950233]"
C[C@@H]1OCCCOC1=O,"[None, None, None, None, None, None, None, None, None, 103.080903430028, None, None, None, 95.4121159410211, None, 99.8925302010165, None, 97.7044063180121, None]"
C=CCCCCC(=O)OO,"[None, 98.8834957289958, None, 89.1395359769848, 85.5357517900234, None, None, 83.3884159919874, 49.4665344699888, 109.605742011998, None, 105.486772936018, 83.4467743290184, None, 97.7050338270105, None, 96.7838506150178, None, 91.9664640220171, None, None]"
CC[C@H](N)OCCN(C)C,"[90.4265569360527, None, None, None, 85.0255869729916, 74.9647351760316, 79.4382468370444, 77.173566856055, None, 99.3723252400457, None, None, 97.7671572179964, None, None, 98.5082453470158, None, 89.6471907580586, None, 89.3874020320011, None, 91.6012537840474, None, None, None, None, None]"
CC/N=C1\C=CC(=O)O1,"[71.6119545890072, 82.2055615269776, None, None, None, None, None, None, None, 100.877091822028, None, None, 75.2941774010203, None, None, None]"
C=C(C)[C@H](C)[C@H](C)CC,"[None, 96.9426103920093, None, None, None, None, None, 88.0702606410092, 110.712040379023, None, 88.1229713970188, None, None, None, 99.2995341960155, None, None, None, 99.4275460320133, None, None, 95.916005668033, None, 99.2129379540201, None, None]"
N#CCCC[C@H](N)C(N)=O,"[None, None, 84.8655721780033, 92.8230138070304, None, None, None, None, None, 92.5713826980236, None, 99.083043591027, None, None, None, None, 103.968828664998, None, 115.518759319015, None]"
COC(=O)C[C@H](O)C(C)C,"[93.1763013739588, 103.933688160979, None, 96.3728322200211, None, None, None, 88.4172731179892, None, 98.5051078019881, None, None, 96.3044337390154, None, None, 106.65833223902, 96.2655281810066, None, None, None, None, None, None]"
CCCN(O)C(C)C,"[89.7551223060357, 82.5532015129916, 67.228804224016, 62.7998457019977, 66.4808134959783, 85.2891407529683, None, 100.068232721001, None, None, 97.5864346260246, None, 93.9148794670203, None, 69.738840224028, 94.4639498420251, None, None, None, None, None, None]"
CC[C@H](C)N(O)CC,"[89.8868991959884, None, None, None, 62.2426177099778, 66.9483077009751, 84.2405732139761, 100.226992497992, None, None, 97.4188897230196, None, None, 101.483893024994, None, None, 69.0416777250046, 92.8794896169948, None, 100.744687423005, None, None]"
CCN(O)C1CCCCC1,"[85.5131614660091, 66.6671836690071, 62.8494189130152, 66.7945679960065, None, None, None, None, None, None, 100.734019770032, None, None, 92.8066985730002, None, 69.3127616130336, 93.3990670690385, None, None, None, None, 97.6573431429883, None, None, None, None, None]"
C[C@@H]1CCOC[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 98.1367600190263, None, 94.9916849110125, None, 95.5005947100117, None, None, 87.2959145350381]"
CC1(CN)CCOCC1,"[85.9028445549883, 77.5632499449986, 85.6694112070069, None, None, None, None, None, None, 98.4787524240189, None, None, 90.3976915220185, None, 97.8167304290139, None, None, None, None, None, None, None, None, None]"
CC1(C=O)CCOCC1,"[76.0189502960096, 80.9367383290064, None, None, None, None, None, None, None, 100.159849035019, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCNCCN,"[89.2757054300334, 87.4628319289734, 87.8361997839938, 82.1082976320091, 82.4233071499985, 83.8101020399928, 75.0425462920135, 87.7878815910088, None, None, None, 97.0699947190087, None, 97.2538548560082, None, 97.3599038770258, None, None, None, 92.6623715030436, 90.1887310250111, None, 90.4610699310369, None, 99.5837957730112, None]"
Cc1cc2ccncc2[nH]1,"[111.017637262, None, None, None, None, None, None, None, None, None, None, 88.3137341330009, None, None, 118.324979567028, 112.373684211001, 106.937573744029, 104.69862163201, None]"
CC1=C[C@H](C)O[C@H](C)C1,"[100.872071750005, None, None, None, None, None, None, None, None, 88.1537193380125, None, None, 110.073236216995, None, 101.999077914013, None, None, None, 101.534721254008, None, None, 87.1785703520133, None]"
C#C[C@@H]1CC=C(C)C(=O)C1,"[None, None, None, None, None, 105.445357342015, None, None, None, None, 131.639465529013, None, 82.3674588490325, None, 107.282076185015, 89.5499268630188, None, None, 92.470353749029, None]"
CC(=O)C[C@](C)(O)C(C)C,"[87.332937566016, None, 85.4058574269589, None, None, None, None, 88.9669710020281, None, 94.6164345289968, None, None, 91.2372985640033, None, 100.766650238021, None, None, 106.188327997994, 96.8051859209996, None, None, None, None, None, None]"
CC1(C)C[C@]12CCOC2=O,"[94.5141505619697, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.596458194006, None, 93.5433941389951, None, 94.7783318510161, None]"
O=C1O[C@@H]2CCC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 97.4866606950268, None, 84.774583373019, None, 108.596707540013, 109.526048369021, None]"
CC1=C[C@@H]2O[C@]2(C)C1=O,"[109.418116820972, None, None, None, None, None, None, None, None, None, 86.9037214100295, None, None, 112.12205310203, None, 98.4429844110022, None, None]"
O=CCC[C@@H]1CCCCO1,"[None, 85.2753355550031, 84.9659736179995, None, None, None, None, None, None, None, 88.7931510090033, 89.2179746020008, None, 98.9016934900212, None, None, 99.0698659020246, None, 97.6209476210088, None, 99.642781619005, None, 97.0128914000102, None]"
Cc1cccc(N)c1CO,"[100.815595940004, None, None, None, None, 106.881097934029, None, 100.734019769996, 84.724382653003, None, 90.6380274690181, None, None, 111.803278530014, 110.61038392103, 111.881089646032, 91.8001741370089, None, 82.5061383380391, None, 104.089310392979]"
O=C1CCN2CCN=C2N1,"[None, None, None, None, None, None, None, None, None, None, None, 94.0347336860387, None, None, None, 91.6138039640158, None, 86.7907697900294, None, 106.55542076303]"
Cc1cccc2c1NCC2,"[104.417497599971, None, None, None, None, None, None, None, None, None, None, 89.0993754010149, None, None, 110.894017988991, 111.67777673001, 111.220322668988, 84.3597999239961, None, None, 84.4325909679907, None]"
COC[C@H](C=O)C(=O)O,"[87.2356736710119, 86.2693098109905, None, None, None, None, None, None, 96.1488115070159, None, None, 95.1855851920223, None, None, 89.4106198650138, 114.27754651701]"
C[C@@H]1OC[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, 101.096719972008, None, None, None, 94.7908820310201, None, None, 104.133863532009]"
C[C@]1(O)COCC1=O,"[None, None, None, None, None, None, None, None, 100.75284504002, None, None, 104.335921430034, 95.2671613620304, None, 79.841107615026, None]"
CN1CCC(=O)N(C)CC1,"[83.8075920039992, None, None, None, None, None, 93.1963816620508, None, None, None, 92.1095360740126, None, None, 91.0716361880291, None, 96.6778015940002, None, 92.0003495080029, None, None, 93.2848604310415, None, 90.819377570024, None]"
OCCC1=CCOCC1,"[94.6063943850222, 72.9937294069785, 99.1715223600177, None, None, None, None, None, None, 102.538108145043, 90.8538905650439, None, 85.9706155270312, None, 108.156196222055, 76.6746972010661, None, 95.0481607210483, None, 84.6352763750497, None]"
CCc1cc(C)nc(C)n1,"[None, 97.6021223509493, None, None, 99.468334116946, None, None, None, None, None, 100.370692058986, None, None, None, None, 113.244666702942, 91.953286332979, None, None, None, None, None]"
CO/C(C)=C/[C@H](C)O,"[63.1819986829959, 98.6149218769962, 101.465067755006, None, None, None, None, 99.5681080480151, None, None, 90.774196922031, None, None, 112.925892131034, None, 101.63888774803, None, None, 103.177539816034]"
C[C@H](O)C(O)O,"[None, None, None, 102.875707986975, None, 101.731131571012, None, None, None, 107.884484824921, 96.332044135017, None, None]"
C#CC1(C(C)=O)CCCC1,"[None, 109.230491629982, 67.4754152609997, 86.1739284430173, None, None, None, None, None, None, 131.614992678004, 94.9841548029958, None, None, None, None, None, None, None, None, None, None]"
C#C[C@@]12O[C@@H]1CCC[C@@H]2C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 94.711188388043, None, 96.7549852010193, None, 97.2463247480272, None, None, 101.100485026034, None, None]"
C#C[C@]1(C)CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 131.616247696, 101.941347086016, None, None, 101.604374753011, None, 99.3271445920171, None, 97.3824942010045, None, 90.728388765004, None]"
C[C@H](O)N1CCNCC1,"[None, None, None, None, None, None, None, None, None, 100.550159632997, None, None, None, 103.810696397005, 92.442115844029, None, 91.7261280750175, None, 95.338069878994, None, None, None, None]"
COC1=N[C@H](C)CC1,"[77.3555444660236, 107.40506794899, None, None, None, None, None, None, 98.1813131580208, None, None, None, 101.251087186011, None, None, 96.5359845600015, None, 90.9197790100202, None]"
CO[C@@H]1CCC(=O)CO1,"[87.9955870699837, None, None, None, None, None, None, None, None, 98.1744105590383, None, None, None, 99.676039596028, None, 89.057332298014, None, 82.3091005120372, None]"
C[C@@H]1CC(=O)NCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.108642643014, None, None, None, 95.0431406490253, None, 107.77467075002, 91.1174443450205, None, 92.8148561900153, None]"
C[C@@H]1CC(=O)CCNC1=O,"[None, None, None, None, None, None, None, None, None, None, 103.967573647001, None, None, None, 92.7715580690176, None, 91.9514038060195, None, 91.3759780530098, None, 107.937195581002]"
O=CCCCNN=O,"[None, 85.5708922940417, 83.8352024000008, 81.4280778760143, 69.1577668899969, 47.1880492909986, None, 90.5106431420187, 89.3478689650295, None, 97.9183868870069, None, 88.841469202024, None, 82.1704210230306]"
O=NN1CCC[C@@H]1O,"[None, 48.0659343819937, None, None, None, None, None, None, 88.2647884310175, None, 98.1863332300081, None, 99.6258388760121, None, None, 106.293749510013]"
N#Cc1nnco1,"[None, None, None, None, None, None, None, 120.696336078033]"
Cc1nccnc1C#N,"[103.695862250045, None, None, None, None, None, None, None, None, 90.8846385060376, None, None, 107.193597416024, 108.217064595044]"
CC1(C)OCCCOC1=O,"[74.5681494879628, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.1862127009851, None, 98.596096607008, None, 95.7290079860058, None]"
C/C=C/C=N/CCC,"[102.803544451979, None, None, None, 77.490458901004, 71.5950118460143, 90.5420185919752, 83.2252636520069, None, None, 106.751831080034, 110.559555692015, 96.7744379800059, 79.02409089702, None, 98.3507405880211, None, 100.122826004006, None, None]"
CC(=O)Oc1ccc(C)o1,"[96.8704468570132, None, 56.485850143959, 111.191457254954, None, None, None, 113.089671980012, None, None, 96.7305123500098, None, None, 119.039084809009, 118.141119429993, 85.8934319200121, None, None]"
C[C@H](C(=O)NO)N(C)C,"[None, None, None, 80.7133451250354, 76.2210081939988, None, 78.7862649859784, None, 101.03145903603, None, None, None, 87.5757835490092, 79.9339789470413, 91.9488937700258, None, None, None, None, None]"
O=C(O)[C@@H]1C=NC=NC1=O,"[None, 111.394142661977, None, None, None, None, None, None, None, None, None, None, 103.121691515032, 105.102737428024]"
CC(=O)N1CC=CC1=O,"[92.3172415529876, None, 103.222092954993, None, None, None, None, None, None, 96.585557771019, None, None, 78.0501969290176, None, 114.166477424005, 117.093806908998]"
Cc1[nH]cnc(=O)c1O,"[109.639627497984, None, None, None, None, None, None, 120.895883940029, None, 86.4751327630415, None, None, None, 105.098972374034, 89.972867929021]"
CN[C@H](C)C(OC)OC,"[81.4594533260065, None, None, None, 86.4550524750209, None, None, None, 89.4771358190242, None, None, 93.8370683510384, None, 100.836303737024, None, None, 92.5876979320181, None, None, None, None, None, None]"
C=C/C=C\C(=O)CCC,"[None, 112.981740431964, None, None, None, 81.5962502879821, 82.3065904759722, 89.1345159049618, 109.875570881995, None, 94.7638991440169, 105.685693289015, 106.652684657999, 89.2939031910231, None, 97.4759930420181, None, 100.075762829018, None, None]"
CC(C)(C)CCCCCO,"[85.9053545910176, None, None, 83.8446150350127, 87.4998549600226, 85.1874842950109, 87.8801254139899, 85.4698633450114, 94.7777043419107, 100.043759870027, None, None, None, None, None, None, None, None, 97.3341760080195, None, 95.2671613620304, None, 95.8563923130052, None, None, None, 93.1499459960254, None, 103.408463128021]"
OCC1=C(CO)CC=CC1,"[82.5757918370059, 95.4911820750355, None, None, None, None, None, None, None, None, 102.844960046017, 79.0598589100367, None, None, None, None, 73.7956859090226, None, 108.608630211019, None, None, None]"
CCCN(N=O)C(=O)CC,"[90.6863456620388, 82.8387181080198, 77.1233661360034, None, None, 76.2090855229932, None, None, 86.2165990549809, 99.851114607014, None, None, 97.5412539780673, None, 94.5775289710237, None, 91.3715854900209, None, 100.710801937055, None, None]"
CN[C@@H]1CCCCNC1=O,"[82.8431106710444, None, None, None, None, None, None, None, None, None, 90.8143574980367, None, None, 95.0556908290292, None, 98.4247866500125, None, 97.0618371020293, None, 98.1869607390422, None, 92.2563731800342, None, 106.448744233014]"
OCC1=CC=CC=CC1,"[76.904993003984, None, None, None, None, None, None, None, None, 103.308689197024, 74.6120751179946, None, 106.536595493007, 107.94409818002, 106.829642196016, 106.551655709004, 107.608380865011, 75.0795693230271, None]"
O=CC1=CC=CC=CC1,"[None, None, None, None, None, None, None, None, None, 89.830423386024, None, None, None, None, None, 71.3069852149924, None]"
N#CCC1C=CC=CC=C1,"[None, None, 56.9489517859668, None, None, None, None, None, None, None, 92.9736159670069, None, 73.6130807899843, None, None, None, None, None, None]"
C1=C2CCCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 109.765129298024, 82.8393456170182, None, 96.2165824790232, None, 95.7446957110018, None, 96.9018223070053, None, 97.3937893630116, None, None, 90.0845645310244, None]"
O=C1C[C@@H]2CCCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 92.1754245190246, None, None, 95.830036935036, None, 96.3847548910266, None, 97.0461493770333, None, 96.2172099880216, None, 95.2232357320343, None, None]"
C1=C2CC[C@@H]2CCCC1,"[None, None, None, None, None, None, None, None, None, None, 105.816215161006, 85.4353503500272, None, 99.2888665430068, None, None, 96.156969124031, None, 95.9655788790149, None, 96.7204722060351, None, 83.993962177028, None]"
C=C(CCCC)C(C)=O,"[None, None, 76.6696771289718, 87.6717924259808, None, 92.7966584289899, None, None, 108.659458439997, None, 86.2429544329857, None, 97.0988601330072, None, 96.7480826020011, None, 100.134121166013, None, None, 95.4171360130084, None, None]"
N#CC1=C[C@@H]2C=C[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 109.996052610011, None, 112.956640071992, 112.755209683001, None, 85.4604507099995, None, 102.093831773023, None]"
CC1=NC[C@H](C)N=C1C,"[95.0356105410443, None, None, None, None, None, None, 94.566861318015, None, 90.4171443010408, None, None, 78.8759987730372, None, None, 101.758741967013, None, None, 90.4698550570147, None, None]"
Cc1ccc2c(c1)CCN2,"[102.721968282007, None, None, None, None, None, None, None, None, None, None, 88.0332376099957, None, None, 110.776673806002, 111.955135708023, 110.898410552016, 84.0843234730139, None, 89.2619002319969, None, 84.2857538620047]"
COc1ccc(C(C)=O)o1,"[48.4418122729721, 109.189703545014, None, None, None, 108.056422290986, 85.9781456350122, None, None, None, 97.4276748490331, None, None, 118.087153656022, 118.842046983042, 95.0996164590254, None, None]"
O=C(O)[C@]1(O)[C@H]2OCO[C@H]21,"[None, 111.937565455961, None, None, None, None, None, None, None, None, None, None, None, None, 93.6990163709946, None, None]"
Nc1cc(=O)c1=O,"[121.903035884912, None, None, None, None, None, None, 103.070863285911, None, 115.557037367918]"
O=CCC[C@@H]1CO1,"[None, 85.1931318759967, 81.0860854710217, None, None, None, None, 89.3993247030423, 89.7275119100341, None, 97.0932125520214, None, None, 102.944106468017, None]"
CCc1ccnc(C)n1,"[80.8582997040261, 97.6761684130121, None, None, None, None, 101.626337568026, None, None, None, None, None, 87.2463413240206, None, None, 104.778315275023, 92.3360668230114, None, None]"
CCc1ccnc(CO)c1,"[79.8975834249905, 101.39039418398, None, None, None, None, 97.8217505010012, 87.723875672992, None, None, 100.376339640008, None, None, 87.287756918023, None, 112.421374895023, None, 78.5609892549764, None, 104.184691761023, 112.26889020798]"
O=CN1CCCCCC1=O,"[None, 101.597472154028, None, None, None, None, None, None, None, None, 96.1513215430453, 102.126462241048, None, 97.9943154760292, None, 97.3348035170179, None, 96.5548098300253, None, 94.3146027000455, None]"
CCO[C@H](C)OCCO,"[87.1089168530109, 84.5355024439805, None, None, None, 85.9022170459899, 84.9189104430113, 97.8499884060013, 101.401689346023, None, None, 93.3883994159941, None, None, 102.119559641994, None, None, 94.3629208929948, None, 91.141289686996, None, 104.551784526024]"
CC(C)(C)[C@@H]1CC=CCO1,"[87.3285450030271, None, None, None, None, None, None, None, None, None, 99.8818625480077, None, None, None, None, None, None, None, None, None, 85.1987794570181, None, 107.852481866002, 109.875570881995, 78.8527809400244, None]"
COCC(=O)C(C)C,"[83.4674821260018, 78.0972601040058, 78.6576256410178, None, 80.9154030230246, 78.0338816950231, None, 95.5564430110134, None, None, 82.0223288990478, None, 85.690119004026, None, None, None, None, None, None]"
CCCC[C@]1(CC)CN1,"[89.2054244219968, 87.0932291279791, 84.9747587440129, None, None, 86.4136368809828, None, None, None, 99.6785496320217, None, None, 96.4274255030259, None, 96.7242372600256, None, 96.4788812410387, None, 95.1611123410128, None, 99.7187102080273, None, None, 104.371061934017, None, 92.8393290410249]"
C1CO[C@@H]2OCOC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.1941126839963, None, 96.0559401750007, None, None, 94.5894516419936, None, 95.4930646019951, None, None, 98.1493101989946, None]"
CCOC(=O)CN(C)N,"[90.1818284260285, None, 96.8911546539966, None, 80.6424366080004, 56.2542993230085, 63.4217071210328, 62.5808450610156, 101.482638007068, None, None, 96.133751291054, None, 76.7744711320639, None, 88.6507064660419, None, None, 77.1340337890122, None]"
COc1ccc(C=O)cn1,"[80.0193201709328, 106.106124318988, None, None, None, 101.286855199027, None, None, None, None, None, None, None, 114.233620886978, 111.342686924036, 89.6346405780189, 105.638630114027]"
OC1=CCCC(O)=C1,"[113.810052312013, None, None, None, None, None, None, None, 77.1283862080264, 112.06557729203, 76.4180460200007, None, 78.4536852160333, None, 72.9039956200267, 114.047878223019]"
CCCCCC1=CCCO1,"[88.7542454509945, 87.4960899059964, 88.5371273370076, 75.4491721239857, 107.752707935004, None, None, None, None, None, 100.089568027018, None, None, 96.7022744450454, None, 97.3078206300147, None, 97.8437133160171, None, 85.3945622650231, None, 116.825233057034, 81.7474799570283, None, 92.3021813370256, None]"
CCCC[C@H](O)C=C(C)C,"[89.3177485329629, 87.8613001439661, 89.6691535730031, None, None, None, None, 97.5456465410206, None, 100.119688459014, None, None, 97.1478058349906, None, 97.7251141149955, None, 98.4392193570117, None, None, 104.14766873001, 107.646658913986, 87.5431530809846, None, None, None, None, None]"
CN1C(=O)CCC(=O)N1C,"[70.7077141199717, None, None, None, None, None, None, None, None, None, 93.4749956580251, None, None, 95.2922617220383, None, None, None, None, None, None]"
C#CC[C@]1(C)COCCO1,"[None, 125.214400877969, None, None, None, None, None, None, None, None, 131.777517508986, 89.8078330620097, None, None, None, None, 96.212817424997, None, 95.6311165820032, None, 94.5863140970015, None]"
O[C@H]1C=COC1,"[None, None, None, None, None, None, 104.812200761009, None, 120.101457546037, 113.541478460013, 93.7925152120082, None]"
CC1(C)O[C@H]2COC[C@H]2O1,"[86.7587668310031, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.0697536609982, None, 91.0697536609982, None, None]"
C#CCCCCC=C,"[None, 124.606972165969, 78.0501969290176, 89.3114734429787, 74.4489227779785, 99.0146451100214, None, 131.542829143007, 88.1474442480284, None, 98.4153740150006, None, 97.8518709329965, None, 83.7442135950165, None, 105.240789407997, 109.320852926004, None]"
CNc1nccnn1,"[91.1971379879976, 111.448108436019, None, None, None, None, None, None, 91.8089592630224, None, None, 102.454021939006, 104.15394382003, 109.932674201029]"
C=C(OCC)C(C)=O,"[None, None, 67.6517452900182, 89.7469646890207, 94.4407320090124, None, None, 115.985626015049, None, 95.4585516070465, None, 101.577391866043, None, None, 94.3189952630344, None, None]"
OCC[C@@H]1CCCNCC1,"[93.8803664720004, None, None, None, None, None, None, None, None, None, 103.226485518017, 92.4734912940211, None, 97.0078713280229, None, None, 94.2895023400375, None, 95.2357859120383, None, 88.1712895900395, None, 92.1082810560158, 86.2410719060261, None, 95.7384206210177, None]"
C[C@H](O)Cc1ccncc1,"[None, None, None, 103.447996194993, None, None, None, None, None, None, 101.569861757991, None, None, None, 105.342445866025, 90.6907382249921, None, 112.092560178997, 106.058433635001, None, None]"
C[C@H](O)CC1CCNCC1,"[None, None, None, 88.0915959470267, None, None, None, None, None, None, 100.659973708041, None, None, None, 104.660343583035, 97.8317906450472, None, 93.9330772280457, None, None, None, None, 94.8122173370376, None, None, None, None]"
C[C@@H]1COCC(=O)N1,"[None, None, None, None, None, None, None, None, 100.562082304002, None, None, None, 95.6537069060175, None, 85.6788238420188, None, 108.254087626022]"
Cc1ccc(/C=N/N)nn1,"[None, None, None, None, None, None, 68.2070907550072, None, None, None, None, None, None, None, None, 105.711421158021, 89.0171717220084, None]"
CC(C)C[C@](C)(O)C(C)C,"[85.360676778966, None, 84.3466222349937, None, None, None, None, 86.8729734690002, None, None, None, None, 93.3055682280248, None, None, None, 95.9040829970274, None, 99.8598997330275, None, None, 102.425156525007, 94.7682917070058, None, None, None, None, None, None]"
CCN1OC1(CC)CC,"[86.2235016539991, 64.9842045309759, None, None, 90.8438504209622, None, None, None, None, 101.298150360999, None, None, 93.451150316014, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1ON1C(C)C,"[89.4005797210035, None, None, None, 69.1314115119921, None, None, None, 100.430932923013, None, None, 97.0084988369856, None, None, 94.8216299720138, None, None, None, None, None, None]"
C#CC#CC#CC#N,"[None, 164.533487309003, None, None, None, None, None, None]"
C#CCCCC=C,"[None, 124.793342339034, 78.7737148060101, 75.946159252015, 99.5750106469977, None, 131.500786040042, 88.114186271041, None, 98.5496609410182, None, 84.4740065620288, None, 105.125955261037, 109.581269161024, None]"
C#CCC[C@H](C)C=C,"[None, 124.549241338008, 79.0617414369963, None, None, None, None, 131.549104233027, 88.0796732760211, None, None, None, None, 100.739667351018, None, None, 105.39076405901, 109.457649888015, None]"
Nc1ccc2n[nH]nc2n1,"[108.390884587998, None, None, None, None, None, None, None, None, None, None, 97.8851289100196, None, 112.066204800993, 112.021651661998, 99.8272692650029]"
C#C/C=C(\CC)CCCC,"[None, 138.622385681004, None, 98.8935358729705, 73.2102200120027, 98.6707701779978, 70.8382359919988, 87.3555278899946, 89.3535165459796, 124.649642778004, None, 81.5159291360066, None, 99.6603518710319, None, None, 81.0013717560216, None, 96.9846534950102, None, 97.1390207090128, None, 100.215069827023, None, None]"
CNC(=O)N1C=NCC1,"[None, 97.0693672100103, None, 83.7379385049967, None, None, None, None, None, 93.7573747080256, None, None, 102.326010103008, None, 83.340097799038, None, 89.4488979140241, None]"
C[C@H](N)c1ccncn1,"[None, None, None, None, None, None, None, None, None, 102.121442169025, None, None, None, 101.047146761026, None, 113.201368582051, 105.450377414038, 106.79952176402]"
C1CCN(C2=NCCO2)C1,"[None, None, None, 106.646409567979, None, None, None, None, None, None, None, 96.973358333003, None, None, None, 90.0199311040092, None, 86.6182048150013, None, 94.2173388050057, None, None, None]"
C[C@@H]1CNCCCN1,"[None, None, None, None, None, None, None, None, 99.7996588690012, None, None, None, 88.7743257390151, None, 93.0702523530126, 95.1460521250151, None, None, None, 87.8468674370025, None, 93.3269035340066]"
N[C@@H](C=O)[C@@H](O)[C@@H](O)CO,"[None, None, None, None, None, None, None, None, 95.6662570859502, 99.2267431520209, None, None, 89.7833602109644, None, 107.344199576001, None, 106.885490497017, 91.6395318329865, None, 106.970204212018]"
C#C[C@@H]1C(C)=CC(=O)[C@@H]1C,"[None, None, None, 107.83742165004, None, None, None, None, None, None, 131.653898236012, None, 87.4051011010121, None, None, 115.119036086025, None, 100.778572909027, None, None]"
C=C=C1C(C)=CC(=O)[C@@H]1C,"[None, None, None, 108.181924091026, None, None, None, None, None, None, 83.1731804050314, None, 88.7454603250167, None, None, 115.501189067023, None, 100.956157956006, None, None]"
CCN(COC(C)=O)N=O,"[82.8964489361594, 69.6942870851048, 67.1390704371355, 82.571399274124, 96.1939921551159, 95.4278036661242, None, 42.9165955280821, None, 99.1338718201127, None, None, 87.9315811521453, None, 90.4937003991685, None, 97.327900918178, None, None]"
NC(=O)Cn1ccnc1,"[105.376331352011, None, 81.8849044279667, None, None, None, None, None, None, 116.459395309994, None, None, None, 119.345309200985, 115.675636569011, 115.858241688014]"
CCOC1=NOC(C)(C)C1,"[90.8030623359938, 60.3883286149867, None, None, None, None, None, None, None, None, 101.450635047971, None, None, 96.5799101900333, None, None, None, None, None, None, None, 86.5749066940036, None]"
CCN1OC(C)(C)CC1=O,"[82.4333472940088, 72.5770634309961, None, None, 86.0076385579734, None, None, None, None, None, 101.264892384012, None, None, 91.5090099610306, None, None, None, None, None, None, None, 95.0475332120142, None]"
C=CC[C@]1(O)C=CCCC1,"[None, 101.135625529981, None, None, None, None, None, None, None, None, 109.441334654021, None, 105.45351495903, 85.8645665060136, None, 104.611397881016, 107.44962108802, 107.24379813604, 83.7391935230292, None, 96.4977065110268, None, 98.045771214042, None]"
COC(=O)[C@@H]1OCO[C@H]1C,"[None, 100.171144196991, None, None, None, None, None, None, None, None, 98.5207955270198, None, None, None, 93.9588050971234, None, None, 101.784469836127, None, None]"
CCC1=CC=C[C@H](O)[C@@H]1O,"[70.2100994829796, 101.829650483977, None, None, None, None, None, None, None, None, 100.312961230989, None, None, 78.7730872970116, None, 110.427778801991, 109.559933855007, 110.159204949992, None, 106.837799812995, None, 106.892393096]"
CCC1(C)CC(C(=O)O)C1,"[None, 86.9388619139765, 88.6224685609705, None, None, 94.8454753140249, None, 110.991909392994, None, None, 99.4890419140008, None, None, 97.2902503779877, None, 99.6973749020098, None, None, None, None, 90.6298698520031, None, None, None]"
CCCC1CC(C(=O)O)C1,"[89.1909917149976, None, 89.3867745230026, None, None, 95.3016743570503, None, 110.980614231022, None, None, 100.157966508024, None, None, None, None, 97.2651500180154, None, 97.0737597730349, None, None, 91.0189254320196, None, None, None]"
CO/C(C)=C/C(C)(C)C,"[60.9919922729964, None, 97.1164303850342, None, 97.9598024810094, 72.6216165700263, None, None, 98.7259909700011, None, None, 89.9634552940091, None, None, 109.047886511015, 98.5377382700127, None, None, None, None, None, None, None, None]"
C/C=C(/OC)C(C)(C)C,"[93.9198995389719, None, 94.7431913469978, 58.2711132490173, 90.0149110319862, 74.7030639229789, None, None, 84.4332184770248, None, None, 102.105754444029, 96.3345541710107, None, None, 98.0696165560175, None, None, None, None, None, None, None, None]"
OCCOC1CCC1,"[97.7433118759852, 85.3267912930159, 86.8277928210072, 89.8348159489772, None, None, None, None, 106.217193412028, 94.0083783079982, None, 95.4924370929967, None, 94.8448478050265, None, None, 99.163992252001, None, None, None]"
CCCC(OC)=C(C)C,"[88.6406663219959, 73.1957873049678, 95.1993903899875, 94.1953759899898, 53.9237308969715, None, 100.395164909996, None, None, None, None, 96.2994136669924, None, 83.6023965610179, None, 94.5800390070174, None, None, 85.4397429130161, None, None, None, None, None]"
C=C(C)[C@H](CC(C)C)OC,"[None, 100.560827286006, None, None, 86.8754835049938, 87.8820079409851, None, None, 86.6106747069847, 110.004210227026, None, 88.6582365740229, None, None, None, 97.9478798100038, None, 94.9797622400069, None, None, None, None, None, None, 95.0889488060166, None, None]"
CO[C@H](C(=O)O)C(C)C,"[84.0987561799774, None, None, None, 108.747937208988, None, 87.3793732319701, None, 95.9467536090267, None, None, None, None, 93.1587311220032, None, None, None, None, None, None]"
CC#Cc1ccccc1O,"[119.796488171987, None, 142.239347556968, None, None, None, None, None, None, None, None, None, None, 111.990903721004, 112.171626313012, 111.006342099993, 113.391503808999, 90.4535398229846]"
C#CCCCCCC=C,"[None, 124.861113311005, 78.3915618249762, 89.1156906350093, 88.341972038001, 74.4162923100252, 99.447626320034, None, 131.507688639025, 88.3695824340026, None, 98.6814378310066, None, 97.4226547770101, None, 97.5506666130079, None, 84.2493583400253, None, 105.575879214007, 109.537971040027, None]"
C=C(OC)C1CC1,"[None, 95.248963601005, 57.6988250409998, 105.568976614988, None, None, None, 112.934677257011, None, 95.0349830320102, None, None, None, None, None, None, None]"
NNC(=O)[C@@H]1CCC12CC2,"[80.8124915470348, 81.965853089012, None, None, None, None, None, None, None, None, None, 86.0440340800242, None, 80.4861868670382, None, 99.8962952550426, None, 97.0398742870491, None, None, None, None, None]"
O=C1C[C@@H]2O[C@H](CO)CN12,"[None, None, None, None, None, None, 96.3514969139323, None, None, None, None, 99.2072903729987, None, None, None, 92.2312728199906, None, None, 96.4581734440196, None]"
CC1(C)C[C@H](O)[C@@H]2O[C@@H]2C1,"[86.3326882200088, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.8558853330298, None, None, 105.423394527035, None, None, 95.7503432920232, None]"
O=C1C[C@@H]2CCCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 95.8319194619956, None, None, 98.6783002860145, None, 94.8875184169901, None, 94.4721074590045, None, 94.209808696989, None, None, 98.4116089610101, None]"
CO/C=C/C1CCCCC1,"[61.6013035120275, 98.3808610200164, None, None, None, None, None, None, None, None, 95.5495404119952, None, None, 106.195858106046, None, 81.6590011880377, None, None, None, None, 95.3594051850472, None, None, None, None, None]"
COC=C1CCCCCC1,"[58.4355206069946, 99.2455684220091, None, None, None, None, None, None, None, None, 95.2282558040216, None, None, 106.869175263023, 82.4364848390722, None, 94.3660584380226, None, 95.0073726360442, None, None, None, None, None, None, None]"
Cc1nc(C)n(CO)n1,"[111.054660292978, None, None, 111.855989286024, None, 92.0951033670134, None, None, None, 92.5211819780077, None, None, None, None, None, None, None, 105.385743987023]"
C=C(C)C[C@@H]1CCCC1=C,"[None, 98.6274720570001, 96.7104320619891, None, None, None, None, None, None, None, 110.413973603991, None, 88.4091155010098, None, None, 85.8538988530049, None, None, 96.87170187501, None, 96.1393988720041, None, 83.6940128750006, None, 109.216058923019, None]"
COc1nc[nH]c1C(N)=O,"[62.5620197910631, 109.79713225705, None, None, None, None, 115.466048563041, 104.891894404021, None, None, None, None, None, 116.246042250033, 95.7177128240343, 115.907814899067, None]"
NC(=O)c1nc[nH]c1CO,"[107.99680893603, None, None, None, None, None, None, 112.483498286009, 84.2518683760189, None, None, None, 115.961780673038, 96.6671339410271, 81.9344776390199, None, 102.668630017034]"
COC1(OC)CCCC1=O,"[None, 71.483315244011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.869432896991, None, 97.4791305870458, None, 89.0623523699657, None]"
C/C=C/C=N/N(C)C,"[102.160975235925, None, 107.681799418004, None, 60.6255270169942, None, None, 79.8178897820133, None, None, 106.872940317013, 100.134748675011, 99.8818625480077, None, None, None, None, None, None]"
C/C=C(C)/C=N/N(C)C,"[101.340193464035, None, 91.5579556629784, 104.824750941013, None, 59.8241980239842, None, None, None, None, None, 106.507730079008, None, None, None, 99.9464959750229, None, None, None, None, None, None]"
C=C(C)/C=N/N(C)C,"[None, None, 104.714309357006, None, 60.8777856349993, None, None, 110.90719567803, None, 90.5081331060251, None, None, 100.634873347997, None, None, None, None, None, None]"
CCC[C@H](O)[C@H](C)CO,"[88.3915452489828, 88.5421474089949, None, None, None, None, None, 96.266155690005, 99.970341317034, None, None, 96.0521751210459, None, 98.5377382700127, None, None, 104.617045462038, None, 99.0792785370365, None, None, 91.9432461890401, None, 103.672644417032]"
C=CCN/N=C/C(C)C,"[None, None, 60.8746480899716, 62.2871708489723, None, None, 70.6568858909573, None, 109.676023019999, None, 106.996559589987, 76.2799940399925, None, 85.6932565489824, 100.006736839013, 77.383782370988, None, None, None, None, None, None]"
N=C[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, None, 88.1198338520268, 96.7894981960035, None, 82.9604548539978, None, 108.751702263014, 108.830768397029, 83.278601917015, None, 97.8851289100196, None]"
COc1cc(=O)cc[nH]1,"[63.9776800949845, 106.313202289, None, None, None, None, None, None, None, 98.7793292350091, None, None, 114.707390181994, 115.24830294002, 111.47383630499, 89.3177485329629]"
C[C@]1(CO)C=CCCC1,"[None, None, 97.2387946400106, None, None, None, None, None, None, 100.696996739019, None, None, 93.4398551540068, None, 103.166872163025, 108.097837885024, 107.310941599013, 83.6896203120117, None, 97.2187143520256, None, 97.4628153530157, None]"
CCc1occ(C)c1C,"[74.4884558450214, 109.621429736994, None, None, None, 110.142889716033, None, 109.949616944022, None, 100.657463672011, None, None, 83.1072919600194, None, 117.509845376017, 89.6873513340285, None, None, 89.3164935150017, None, None]"
COc1ccoc1C,"[None, 103.405953091992, None, None, None, None, 114.318334601978, None, 95.9178881950283, None, None, 117.998047378033, 117.414464008008, 84.1401717740156, None, None]"
C=C1COC(CC)(CC)O1,"[None, None, None, None, 85.8275434750001, None, None, None, None, None, 113.206388654039, None, 82.0066411740161, None, None, None, None, None, None, None, None, None, None, None]"
Cc1coc2c1CCC2,"[109.368543610026, None, None, None, None, None, None, None, None, None, 89.8454836020216, None, None, 117.582636420012, 88.1141862710053, None, 95.530715142007, None, 83.7241333070315, None]"
Cc1cc(N)cnc1C,"[103.452388757982, None, None, 106.091691611953, None, None, None, 100.053172505003, None, 90.038756374033, None, None, 111.088545779, 91.1613699750166, None, 105.497440589026, 89.3654392170208, None, None]"
CC[C@@H]1CC(C)(C)OC1=O,"[89.6283654879634, None, None, None, 86.6175773060029, None, None, None, None, None, 99.2901215610036, None, None, 96.7713004350138, None, None, 96.6426610900175, None, None, None, None, None, None, None]"
COC(=O)NCCC=O,"[101.88926383904, None, None, 105.071361977996, 97.9767452240023, 76.7280354660028, None, None, 98.0871868080445, None, None, 109.276299787045, None, None, 90.1303726880157, None, 88.6883570060538]"
CCC(=N)OC(C)C,"[84.335954581985, 98.1794306309899, None, None, 82.9403745659772, 88.5590901520235, None, 99.6233288400184, None, None, 90.9348392260178, None, 96.4606834800133, 96.7047844810034, None, None, None, None, None, None]"
C[C@@H]1CC(=O)[C@H](C)CO1,"[None, None, None, None, None, None, None, None, None, 101.771292147017, None, None, None, 90.8476154749884, None, None, 99.4488813379951, None, None, 95.4723568050117, None]"
COC(=O)C[C@H](O)CCN,"[92.8838821799837, 100.931057595927, None, 95.4842794759816, None, None, None, 84.1445643369331, 89.8417185479598, 98.1505652169558, None, None, 93.4053421590226, None, None, 108.485010937974, 99.7249852979758, None, 91.4945772539957, None, 100.393282383001, None]"
C1CN2C[C@H]3C1[C@H]3C2,"[None, None, None, None, None, None, None, None, None, None, 92.2626482700184, None, None, None, 95.8457246599964, None, None, None, None, 95.8507447320194, None]"
C[C@@H]1C(=O)[C@@H]2CCC(=O)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.6691369970098, None, None, None, None, 96.580537698996, None, 89.457683040002, None, None]"
Cn1cncc1C#N,"[87.4283189339535, None, None, None, None, None, None, None, 94.8573979850305, None, None, 116.13622817499, 116.185801386007]"
COc1cncn1C,"[50.9386705840174, None, None, None, None, None, 69.31589915799, None, None, None, None, 115.831886310009, 115.061932767027, 94.1050146940396, None, None]"
CNc1cc(NC)ncn1,"[86.0754095300163, 106.001957825001, None, None, None, None, None, None, None, None, None, None, None, 98.017533309042, 115.764115338073, None, None, None, None, 105.449122396041]"
CNc1nccc(OC)n1,"[89.6879788430269, 109.243041810022, None, None, None, None, 105.727736392016, 80.3424873060086, None, None, 91.0553209539277, None, None, 102.441471759037, 105.602234592047, None, None, None, None]"
C1=NNCc2ncccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 90.1353927600387, 72.8475198100266, None, 106.707277941039, 112.476595687027, 111.08289819805]"
C1=NNCc2cccnc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 90.1234700890332, 72.8563049360044, None, 110.784203914019, 112.452750345015, None]"
CC(=O)CCCC(N)=O,"[84.972876216982, None, 84.9766412709725, 84.5637403489806, None, 88.2911438090223, 101.526563637029, None, 94.8981860699989, None, None, 89.5555744440045, None, 95.6355091450278, None, 92.5425172840252, None, 112.627197847003, None]"
C/C=C/C/C=C/CCO,"[101.680930850996, None, 86.247974504973, 86.0998823809545, None, 101.857888388977, 73.9588382490031, 97.1798087939812, 86.9319593149939, None, None, 107.098843557014, 107.236895536986, 74.2054492859868, None, 107.037347674991, 106.633231879012, 85.9524177660058, None, 93.4216573930171, None, None]"
C=CC1CC(=O)C1,"[None, 100.444738121049, None, None, None, None, None, 109.368543610026, None, 106.262374060021, 83.9494090380335, None, None, None, None]"
c1cc2cncnn2c1,"[None, None, None, None, None, None, None, None, None, None, 117.550005952023, 118.181280006034, 105.11466009903, 109.596329377022, 120.283435156006]"
CN1CCN(C)N(C)C1,"[81.5215767169566, None, None, None, 62.7521550179754, None, 61.2718612870032, None, None, 91.8723376720051, None, None, 92.0812981690126, None, 92.1917397530191, None, 93.3162358809979, None, None, 93.1593586310016, None, None, 89.4865484540004, None]"
C[C@@H]1N(C)CCN(C)N1C,"[None, None, 76.4625991590309, None, None, None, 61.2812739220507, None, 60.8984934320184, None, 99.7274953340408, None, None, None, 90.9342117170194, None, None, 87.1384097760434, None, 91.5780359510347, None, 86.4274420790193, None, None, 89.1175731620403, None, None]"
CC(=O)OCC1OCCO1,"[95.4265486481274, None, None, 94.2135737511222, 84.5147946471398, None, None, None, None, None, 97.3573938411035, None, None, 99.5963459530152, None, 91.6884775351483, None, None, None, None]"
C/C=C/OC(OC)OC,"[104.574374850038, None, 104.153316310996, 69.006537221022, 93.5854372420316, None, None, None, 86.4927030150328, None, None, 109.608879557026, 107.885112334026, 96.3728322200211, None, None, None, None, None, None]"
C/C=C/OC(C)(OC)OC,"[104.084290321027, None, 102.982384516991, 67.7741095450303, 89.7193542929834, 91.4468865700091, None, None, None, 85.2590203210086, None, None, 109.093694668007, 106.482629719036, 101.890518857037, None, None, None, None, None, None, None, None]"
COC(=O)C[C@H](O)C(=O)O,"[94.3748435640717, 105.169253381999, None, 98.2233562610574, None, None, None, None, 114.320217129009, 99.0271952900254, None, None, 92.6058956930435, None, None, 109.197233653031, None]"
N[C@H](CC#CCO)C(=O)O,"[None, None, 125.910935867923, None, 119.822843550027, 82.3166306199825, None, None, 112.026671734021, 103.212052811018, None, None, 88.4047229380209, None, 82.2375644860394, None, 103.677036980057, None]"
Cc1ccc(C[C@H](C)O)o1,"[112.494165938982, None, None, None, 112.206139307996, None, None, None, None, None, 86.2354243250047, None, None, 118.217048019015, 118.154297119031, 85.6474483920267, None, None, 101.564841686003, None, None, 105.223846665004]"
C[C@@H]1O[C@H](C)/C(=N\O)C1=O,"[None, None, None, None, None, None, 61.9131754849891, None, None, None, 101.015771310998, None, None, None, None, 101.493305660006, None, None, 79.4564445979985]"
O=c1ccn2c(n1)OCC2,"[None, None, None, None, None, None, None, None, None, None, None, 115.444085748025, 111.467561215042, None, None, None, None]"
C/C=C1\CO1,"[101.970840008995, None, None, None, None, 87.2570089769936, None, None, 107.845579267001, 102.402566200993, None]"
CC(=O)[C@H](C)C1=CC=CC1,"[84.6064109610155, None, None, None, None, None, None, None, None, None, 94.6409073800421, None, None, None, 100.512509093021, None, None, 114.007717647049, 113.976969706019, 114.682289822022, 80.2565185730473, None]"
C(=C1\CO1)\C1CCCCC1,"[None, None, None, 99.4639415539571, None, None, None, None, None, None, None, 108.186316654015, 102.383740931005, None, 83.4681096350002, None, None, None, None, 97.5782770090096, None, None, None, None, None]"
Cc1ccc(N(C)C)[nH]1,"[110.250193755012, None, None, None, 100.860776588033, 62.221282403996, None, None, None, 84.9076152810041, None, None, 117.17977564203, 117.405678882031, 89.6164428170292, None, None, None, None, None, None]"
C=C[C@]1(C)N=C1N(C)C,"[None, None, None, None, None, None, None, None, None, 109.180290910038, None, 106.924396055026, 97.1484333440247, None, None, 92.6466837780119, None, None, None, None, None]"
NCCC1C2CCC1CC2,"[86.0584667870234, 79.6685426400337, 91.770681214012, None, None, None, None, None, None, None, None, 98.1963733740185, None, 90.6430475410411, None, 96.1745393760223, None, 98.8213723380456, None, None, None, None, None, None, None, None, None, None]"
NCCCNCO,"[86.4192844620399, 81.1394237359941, 80.9172855499842, None, 83.9199161150009, 91.7236180390239, 97.812337866025, None, 90.1109199090292, None, 97.7226040790375, None, 86.0132861390305, None, 93.2905080120272, 92.4521559880393, None, 101.578019375041]"
NCCCCNCO,"[87.614689107018, 81.9840508500374, 89.0272118660187, 81.8070933120205, None, 86.3176280040112, 92.7483402360406, 98.0212983630325, None, 91.5127750150211, None, 95.355640131021, None, 96.4807637680339, None, 87.0907190920211, None, 92.9842836200156, 92.3235166430431, None, 106.594326321039]"
C[C@H](CN)CNCO,"[None, None, 86.4167744260105, None, None, 84.1960200749816, 91.8346871319931, 99.7162001719979, None, None, None, 90.5307234300037, None, 97.8556359870227, None, 86.524078465025, None, 93.5208038150165, 92.5180444330156, None, 101.719208900006]"
COC(=O)[C@H](O)CC(=O)O,"[None, 102.570111103855, None, None, None, None, 94.676047883882, None, 111.96956841488, 99.00397745687, None, None, None, 111.407947859871, 97.0687397009049, None, 110.559555691873]"
COCCO/C=C/C#N,"[86.5429037350131, 85.462333236959, None, 68.4467991930084, 105.454142467993, None, None, None, None, None, None, 94.6660077400144, None, 98.380233511018, None, 110.27529411502, 107.21556023104]"
CO/N=N/c1ccccc1,"[62.4478131530304, 39.7169271370278, None, None, None, None, None, None, None, None, 96.9281776850101, None, None, 112.033574333004, 110.968691560017, 111.454383526039, None, None]"
CN1COCCC1=O,"[95.6731596850041, None, None, None, None, None, None, None, 92.7954034109931, None, None, 89.6955089510079, None, 94.8354351700146, None, 93.9550400430259, None]"
CCNC(=O)CO,"[83.484424868959, None, 100.555807213983, None, 86.0258363189988, 92.7746956140097, 100.928547560005, None, None, 91.2611439060144, None, None, 82.2921577690086, None, 102.346717899991]"
CCN1COCCCC1=O,"[84.3277969650056, 96.3496143870084, None, None, None, None, None, None, None, None, 100.943607776038, None, None, 93.4881733470275, None, 93.3658090920154, None, 94.9967049830355, None, 98.2559867290106, None, 95.4390988280243, None]"
CC[C@H](C)N(C)CC,"[88.8025636440152, None, None, None, 76.4393813259825, 76.592493522024, 79.4407568730381, 100.165496616041, None, None, 96.0377424140467, None, None, 100.151063909041, None, None, 89.7250018740404, None, None, 88.9079851560344, None, 99.422525960026, None, None]"
CCC([C@H](C)O)[C@H](C)O,"[86.7104486380181, 86.1507106100046, None, None, None, None, None, None, 99.9213956150149, None, None, 94.8109623190407, None, 95.3637977480361, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](C)N(C)C,"[85.9681054910019, None, None, None, None, 77.523089368993, None, None, None, None, 93.2779578319875, None, None, None, None, 99.2286256790162, None, None, 89.6183253439887, None, None, None, None, None]"
CC/C=C/CC(C)C,"[75.3870487329998, 99.3622850959998, None, 100.176164269014, 72.7377057350185, 88.2597683590301, None, 100.37382960405, None, None, 83.4241840050398, None, 106.554165745034, 106.193348070017, 84.6967722570371, None, 95.5093798360252, None, None, None, None, None, None]"
CC(C)[C@H](O)C(C)(C)O,"[85.5815599470147, None, None, None, None, 83.4681096350002, None, 95.4748668409697, None, None, None, 92.4088578670059, None, None, None, None, 103.268528620982, None, None, None, None, None, None, 102.240041370011]"
C/C=C(\C)CC(C)C,"[100.433442959006, None, 97.4000644530314, 96.9771233870292, None, 87.9428763140098, None, 84.9358531860398, None, None, 106.161345111027, 86.7480991780301, None, None, 86.5617290050369, None, 95.0381205770379, None, None, None, None, None, None]"
CCC(CC)CCO,"[None, 82.9108816429803, None, None, 84.7181075629832, 83.722878288999, 93.7115665509985, None, None, None, None, None, 92.110163583011, None, None, None, None, None, 94.643417416, None, 92.1133011280031, None, 102.693102868008]"
CC[C@H](C)CN(C)C,"[88.6839644429936, None, None, None, 78.8954515519881, 78.1926414720147, None, 98.8590228779862, None, None, 96.757495237013, None, None, 99.7080425549829, None, None, 91.2372985640033, None, 91.4224137189996, None, None, None, None, None]"
CCCCN(C)CC,"[89.6785662080507, 87.0041228499901, 79.9377440010318, 78.0470593839899, 78.0640021269828, 78.0188214789898, 81.6050354140313, 99.9527710650427, None, None, 97.5180361450903, None, 96.9859085130427, None, 91.6269816530181, None, 92.0034870530307, None, None, 91.0797938050442, None, 99.3748352760394, None, None]"
CCCN(C)C(C)C,"[88.9067301380375, 78.2685700609656, 77.503009081008, 77.1478389869773, 75.8564254649919, 81.0942430880011, None, 100.616048078009, None, None, 96.7744379800059, None, 90.4359695710289, None, 90.129745178946, None, None, 90.8720883259979, None, None, None, None, None, None]"
CC[C@H](O)CC(C)(C)O,"[90.761019232993, None, None, None, 86.3866539939796, 83.170042859968, None, 97.3630414219822, 98.8345500270124, None, None, 98.7918794150131, None, None, 104.009616750002, 98.9788770970047, None, None, None, None, None, None, None, None]"
CCC[C@H](C)NCCN,"[88.1719170989666, 87.6743024619745, None, None, None, 83.530233025986, 74.1847414890034, 88.075908221995, 100.12094347701, None, None, 95.9931892750165, None, 97.4408525379998, None, None, 100.404577545008, None, None, 92.4396058079997, 89.3083358979867, None, 90.921034028017, None, 99.0290778169849, None]"
NC(N)=NN=C1N=NN=N1,"[111.997178811024, None, None, 83.587963853983, None, None, None, None, None, None, 103.000582277981, None, None, None]"
C1CC2=C(C1)C2,"[None, None, None, None, None, None, None, 97.0179114720154, None, 86.6037721080199, None, None, None, 96.8798594920251, None]"
C1CCC2=C(C1)C2,"[None, None, None, None, None, None, None, None, 97.231892041028, None, None, None, 84.9396182400303, None, None, None, 96.0270747610023, None]"
CN1C=C(O)ON1,"[53.5980537260447, None, None, 109.290732494009, None, None, None, 99.1614822160074, None, None, 102.677415143012, 60.9198287380002, 65.97378622401]"
C/C=C(\C)CN(CC)CC,"[100.693859194026, None, 97.9077192339982, 89.3146109880065, None, 77.6517287139892, 80.6374165360131, None, None, 85.2602753390055, None, None, 106.174522800029, None, None, None, None, None, 90.4152617740098, None, 99.0435105240198, None, None, None, None, None, None, None]"
NC(=O)NCc1cnc[nH]1,"[104.224224828031, None, 100.923527487982, None, 109.35285588503, None, None, None, None, None, 108.696481471011, None, 104.537351819025, None, None, 115.190572112023, 115.189944603025, None]"
C/C=C/C[C@H](O)C(C)C,"[101.631985149012, None, 101.250459677012, None, None, None, 88.4831615630369, None, 87.0248306470091, None, None, 106.444979179024, 106.718573103011, 85.0431572250186, None, None, 104.45452063102, 96.2291326590272, None, None, None, None, None, None]"
CC1=NO[C@@H]2[C@H](C)NO[C@H]12,"[108.552781909981, None, None, None, None, None, None, None, None, None, None, 82.7019211460085, None, None, None, None, 95.4955746380244, None, None, 77.176076892013, None]"
CO[C@]12CC[C@H](OC1)O2,"[82.1183377759838, None, None, None, None, None, None, None, None, None, 96.0277022700007, None, None, 98.6036267150247, None, 99.5298299990048, None, None, 94.1269775090198, None]"
O=Nc1c(O)cccc1O,"[None, 64.5035326369767, None, 118.734742943992, None, None, None, None, None, None, 95.0337280140134, 115.275913336022, 110.227603431033, None, None]"
C=CCCC[C@H](C)C(=O)O,"[None, 98.9242838139998, 74.4878283359873, 89.2041694040356, None, None, None, None, 110.728983122016, 109.514753207049, None, 105.44347481502, 83.5722761290226, None, 97.6127900040294, None, 98.253476693017, None, None, 100.570867430052, None, None, 110.801774166046]"
COC(=O)CCC(=O)CO,"[95.1617398501539, 103.913607873101, None, 95.8639224210932, 81.6671588051241, 89.0987478921235, None, None, 91.9495212791312, 98.588566499134, None, None, 95.1040090221569, None, 91.8867703790043, None, 79.2594067721393, None, 109.626449809017]"
C=C(CC)[C@H](N)C(=O)O,"[None, None, 78.6827260009901, None, None, None, None, 110.794244057994, 109.566208944991, None, 86.8692084150097, None, 101.065972031014, None, None, None, 100.533844399002, None, None]"
CCCCc1nn[nH]n1,"[89.3302987130025, None, 80.9881940669835, 113.221448869965, None, None, None, None, None, 99.8473495530235, None, None, 97.0900750070294, None, 97.9359571390339, None, 89.81787320602, None, 110.503707391014]"
C#CC1=C(C)CN(C)CC1,"[None, 138.215132339998, None, 104.452638104025, None, None, 81.1733092220155, None, None, None, 124.591911950007, 85.3324388740016, None, None, 72.1271394780263, None, 91.7455808540041, None, None, 91.0214354680132, None, 86.6872308050054, None]"
C=C1CO[C@H](C(C)C)O1,"[None, None, None, None, None, 89.53925921001, None, None, None, 113.424134277024, None, 83.745468613049, None, None, 96.3489868780456, None, None, None, None, None, None]"
C=C1CO[C@H](OC)O1,"[None, None, None, None, None, 90.6750504999603, None, None, 113.414721642012, None, 84.8053313140127, None, None, 96.8359338619933, None, None]"
C=C1CO[C@](C)(C(C)C)O1,"[None, None, None, None, None, None, 88.4819065449687, None, None, None, 113.460529799004, None, 82.751494357026, None, 102.204900866028, None, None, 94.8504953860123, None, None, None, None, None, None]"
C=C1CO[C@H](C(C)(C)C)O1,"[None, None, None, None, None, 88.1355215769871, None, None, None, None, 113.399661426015, None, 83.6475772090108, None, None, None, None, None, None, None, None, None, None, None]"
C=C1CO[C@H](OCC)O1,"[None, None, None, None, None, 91.9068506669536, 88.8979450119527, None, None, 113.414094133014, None, 84.769563300996, None, None, 94.8693206560004, None, 101.601864717017, None, None]"
C=C1CO[C@](C)(OC)O1,"[None, None, None, None, None, None, 90.1485704490055, None, None, 114.123179303007, None, 82.4283272220215, None, 103.688332141992, None, None, 96.4173853590156, None, None]"
C=C1COC(OC)(OC)O1,"[None, None, None, None, 97.4621878439816, None, None, None, None, None, 114.925763314049, None, 85.768557629042, None, None, None, None, None, None, None]"
C/C=C1/NC(=O)CNC1=O,"[102.69875044903, None, None, None, None, None, None, None, None, None, 80.7014224540298, None, None, 105.838177976022, 95.3688178200234, 81.6847290570084, None, 107.973591103017]"
C=C(CO)C1CC1,"[None, 93.5139012159982, 83.3457453800238, 107.634736242981, None, None, None, 110.722080523033, None, 79.2192461960266, None, 102.960421702011, 95.1033815130158, None, None, None, None]"
CCN1C[C@H](C)N1CC,"[85.594110126983, 65.5119395999989, None, None, None, None, 65.7711008169867, 85.479903488986, None, 100.195617048, None, None, 93.3959295240107, None, 94.4018264510036, None, None, 99.9326907770221, None, None, 93.3438462769995, None, 99.6854522310042, None, None]"
CCN1CCN1CC,"[85.8313085289905, 65.6819945389976, None, None, None, None, None, None, 100.228247516025, None, None, 93.6362654710103, None, 94.4206517210274, None, None, None, None, None, None, None, None]"
CC(C)[C@H](C)C(N)=O,"[86.6960159309832, None, None, None, None, 99.8730774219586, None, None, None, None, 93.2572500350398, None, None, None, None, 98.82137233801, None, None, 111.814573692021, None]"
C=C[C@@H]1C=CC(=O)O1,"[None, None, None, None, None, None, None, None, 110.159204950028, None, 108.386492025044, None, 114.847952198032, 117.48035245302]"
O=C1OCC2=C1CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 80.3205244910284, None, 86.7016635120046, None, 97.5067409830118, None, 97.6673832869986, None, 84.1608795709989, None]"
CC(=O)C[C@H](C)CO,"[86.2479745050087, None, 85.4786484709535, None, None, None, 97.7916300689703, 95.3694453289862, None, None, 91.0509283910101, None, None, 102.246316459995, None, None, 92.2507255990128, None, 106.535967984008]"
CC1=CC(=O)C(=O)C1,"[105.132857860019, None, None, None, None, None, None, None, 86.0547017329973, None, None, 114.649031844999, None, None]"
CN1CC(=O)CC(=O)C1,"[80.0626182920018, None, None, None, None, None, None, None, None, 90.6192021989943, None, None, 74.4288424899935, None, 86.592476945995, None, None, None]"
COC1=CC(=O)CN(C)C1,"[67.8418805169662, 104.884991805003, None, None, None, None, None, 85.6618810989903, None, None, 98.7925069240115, None, None, 113.01374339099, 77.8795144810205, None, 92.3015538280272, None, None, 75.1078072280271, None]"
O=C(O)c1no[nH]c1=O,"[None, None, None, None, None, None, None, None, None, None, 87.5908437650069]"
O=c1cnccn1O,"[None, None, None, None, None, None, 62.5569997190044, None, 107.514882023998, 111.172631985001, 114.638364192026, 87.1032692720251]"
CC[C@@H]1OC(=O)C=C1N,"[91.027083048999, None, None, None, None, None, None, 115.182414495008, None, 100.578397538033, None, None, 97.7916300690059, None, None, None, 95.5068698000316, None]"
N/C(=C\O)C(=O)O,"[109.258729535018, None, None, 106.990284500003, None, None, 87.9830368900154, None, 110.097081559006, 68.879780403021, 102.075006502999]"
Cc1cnco1,"[114.483369468989, None, None, None, None, None, 88.2101951480126, None, None, 117.280804591025, 116.986502870019]"
N#CC1=C[C@H](O)CCC1,"[None, None, None, None, None, None, None, None, None, 110.488019666018, None, 103.829521666993, 97.8430858070187, None, 96.7587502550098, None, 84.8825149209962, None]"
CO/C=C1/CC=C(C)CC1,"[57.1585397920084, 98.644414799993, None, None, None, None, 100.526314291021, None, None, None, 95.3763479280044, None, None, 106.480747192005, 74.2939280550131, None, 108.532074112998, 88.0156673580044, None, None, 85.3205162030317, None, 81.9118873150056, None]"
CC[C@H](O)OCC#CCO,"[91.3301698959828, None, None, None, None, 119.315188769025, None, None, 82.2902752420134, 99.5034746210357, None, None, 98.486910041034, None, None, 104.31709616001, 81.1080482860376, None, 81.7430873940038, None, 104.392397240034]"
C=C[C@H](O)OCC#CCO,"[None, None, None, None, None, 119.145133830026, None, 120.158560865, None, 110.173010148028, None, 109.234256684009, None, 106.618799172013, 83.4913274680129, None, 81.7543825560109, None, 104.305173489005]"
CC12CCC(CC1)N=N2,"[95.9053380149886, None, None, None, None, None, None, None, None, None, 101.188963795025, None, None, None, None, None, None, 102.297772198043, None, None, None, None]"
CC[C@H](O)c1ccoc1,"[91.328914877986, None, None, None, None, None, None, None, None, 100.403950036009, None, None, 98.542758342, None, None, 104.859891444995, 118.809416514911, 117.689940459026, 118.020010192978]"
O=C1CC2(O)CCC1CC2,"[None, None, None, 102.060573796, None, None, None, None, None, None, None, 92.1986423520016, None, None, None, None, None, None, 104.838556139013, None, None, None, None]"
C[C@@H]1CCCN(O)C1,"[None, None, None, None, None, 64.3943460710027, None, None, 101.552291505999, None, None, None, 99.2123104450217, None, 98.5603285939913, None, 93.7849851039915, None, 71.1488529469993, 93.74545203702, None]"
CNCc1ccc(CO)o1,"[83.8270447830214, 67.4252145409838, 101.791999944001, None, None, None, 106.691590216008, 79.3209026540197, None, None, 91.6828299540198, None, None, 93.1938716260215, 76.3245471790227, None, 118.334392202004, 118.313056896022, 79.9609618340445, None, 103.737277844012]"
Cc1ccc(=N)n(O)c1,"[106.522162786043, None, None, None, None, None, 49.8857104820006, None, None, 87.8431023830477, None, None, 110.258978881025, 113.340048071058, 105.092697284049, 77.8701018460443, 114.859874869037]"
CCC1=NO[C@H](C#N)C1,"[77.1616441850138, 106.102359264997, None, None, None, None, None, None, None, 99.8040514320258, None, None, 84.1935100390236, None, None, 85.1027705800108, None]"
COc1noc(C)c1C=O,"[75.3964613679761, 109.42752945602, None, None, None, 115.452870874003, None, 108.800647965033, None, None, 98.9876622231252, None, None, 89.3227686049859, None, None, 89.9339623710122]"
CO/C=C(\C#N)C(=O)O,"[79.7802392420014, 108.572234689004, None, None, None, 105.565211561034, None, 113.271022081018, None, None, None, 110.586538579019, 113.95249685501]"
CCCCOC(=N)C1CC1,"[89.392422104024, 88.377740050982, 88.1003810730045, 80.4240634759097, 98.7893693789838, None, 109.069221816997, None, None, None, 100.253975385031, None, None, 97.2977804860043, None, 98.1888432660018, None, 96.0433899950324, None, 97.8468508610092, None, None, None, None, None]"
O/N=C1/CC[C@@H]2C[C@H]12,"[62.6467335059919, None, None, None, None, None, None, None, None, 83.4373616940065, 85.6838439140062, None, 96.1168085480254, None, None, 106.469452030033, None, None]"
NN1[C@H]2CC/C=C\CC[C@H]21,"[63.5327762140021, None, None, None, None, None, None, None, None, None, None, 85.5721473120028, None, None, 94.3942963430226, None, 83.7981793690229, None, 100.976865753025, 100.971845681002, 83.8427325080175, None, 94.3936688340242, None, None]"
NN1[C@H]2CCCCCC[C@H]21,"[63.2742425060484, None, None, None, None, None, None, None, None, None, None, 85.4152700620422, None, None, 95.2715539250193, None, 96.6853317020168, None, 93.9048393230456, None, 93.9104869040314, None, 96.6878417380462, None, 95.2564937090216, None, None]"
C[C@@H]1OCC=CC1=O,"[None, None, None, None, None, None, None, None, 101.689715977009, None, None, None, 74.0987727560065, None, 108.193846761996, 111.529057096993]"
CC(=O)N/N=C/C(=O)O,"[92.551302410003, None, 88.7749532479779, 76.7506257899814, None, None, None, 110.253958809002, 97.5249387440015, None, None, 103.961298557017, 108.324996143021, 112.728854305032]"
COC(=O)/C(C)=C/C#N,"[95.5169099440062, None, None, 102.100106863007, 107.725725048001, None, None, None, None, None, None, 85.3914247200311, None, None, 108.804413019024]"
CN(CCCO)N=O,"[70.8940842930362, 70.9047519460092, 81.5993878330099, 87.5262103380274, 98.0790291910294, 45.0695789069968, None, 92.1434215600341, None, None, 88.9042201020439, None, 99.7205927350225, None, 95.9141231410378, None, None]"
NC(=O)C[C@H](O)C(=O)O,"[108.73287699299, None, 94.6867155369977, None, None, None, None, 116.955754928989, 118.764863375988, None, 93.2942730659463, None, None, 112.861258703983, None]"
C[C@@H]1CCC/C1=N/O,"[None, None, None, None, None, None, 61.5736931159902, None, None, None, None, None, 96.6257183470247, None, 96.6345034730381, None, 84.4965968860074, None, 82.2890202240165]"
C#Cc1c[nH]cc1C,"[None, None, None, None, None, None, 110.968691559946, None, 123.097185512, 118.801258898003, None, 118.375180287008, 90.2370492179961, None, None]"
CNC[C@@H]1CCCN1,"[81.3414816339833, 83.0916042350234, None, None, None, None, None, None, 91.1500748130451, None, None, 91.7807213580224, 88.9801486910305, None, None, 94.2054161340358, None, 96.141281399035, None, 89.3422213840438, None, 90.5162907230401]"
CCc1cc(C)c(C)o1,"[None, None, None, None, 109.458277397014, None, 111.805788566008, None, None, None, None, None, None, None, None, None, None, None, 84.977896289005, None, None]"
CCc1coc(C=O)c1,"[80.3933155349873, 109.461414942006, None, None, None, 105.932304325998, None, None, None, 100.373202095051, None, None, 88.5471674810179, None, 117.706883202055, 90.5664914430561, 118.882207559048]"
C=COCCCN,"[None, 100.775435363999, 67.8782760389813, 88.92555540799, 82.2978053499943, 86.6734256070046, 115.764742847, None, 108.387747043006, 96.4638210250054, None, 98.8979284360307, None, 90.421536863994, None, 98.3225026830211, None]"
CC(C)=Cc1ccno1,"[99.569363066012, None, None, 124.18905117199, None, None, None, None, None, 83.0420310240059, None, None, None, None, None, 103.740415389004, 120.152913284014, 115.285325970998]"
C=C(C)c1conc1C,"[None, 95.8407045879734, None, None, None, None, None, None, None, 108.778685150017, None, 89.4915685260234, None, None, 116.251689831019, 93.6569732679937, None, None]"
CCc1conc1C,"[79.3811435179746, None, None, None, None, None, 109.598211903946, None, 99.6371340380192, None, None, 87.3228974220057, None, 116.813310385992, 92.4672162040013, None, None]"
C=C/C=C/C#CCCCC,"[None, 117.497295196013, None, None, None, 118.912955500006, 72.3448851010116, 89.6289929969975, 89.5116488139727, None, None, None, 109.457022379017, 99.7337704240249, 82.2331719230149, None, 98.669515160001, None, 97.264522509017, None, 100.029327163028, None, None]"
C=C/C=C/C#CCCC,"[None, 117.524278082981, None, None, None, 119.083637948003, 72.1503573110033, 91.4079810120004, 110.312317146033, None, None, 109.168995748031, 99.7557332390051, 82.4490350190049, None, None, None, 100.460425846009, None, None]"
CC(C)(O)/C(N)=C\C=O,"[70.7026940479843, None, 86.3954391200287, 90.3230179510287, 107.232502974033, None, 100.521294219034, None, None, None, None, None, None, None, 103.554045216046, 90.8413403850399, None, 110.341182560032, 83.4053587350516]"
O=CN/C=C/c1ccco1,"[None, 78.9255719839833, None, None, 126.436788410022, None, None, None, None, None, 93.8496185310424, None, None, 104.960920394025, 118.452363894027, 118.410948300025, 118.068955895032]"
C#CC1CC(C)(C)C1,"[None, 124.910059012989, None, None, 88.5226946299727, None, None, None, 131.46313550003, 86.9627072560233, None, None, None, None, None, None, None, None, None, None]"
C=CC1C(C)(C)CC1(C)C,"[None, 99.833544354987, None, None, None, None, None, None, None, None, 109.458904906012, None, 104.334666412001, 82.8644459770262, None, None, None, None, None, None, 99.229880697013, None, None, None, None, None, None, None]"
C#CC1C(C)(C)CC1(C)C,"[None, 126.417335631, None, None, None, None, None, None, None, None, 131.350811388993, 87.0944841460116, None, None, None, None, None, None, 99.2223505889963, None, None, None, None, None, None, None]"
CC1(CCCN)OCCO1,"[87.4214163350066, 85.2213697809967, 89.7846152289969, 80.580940726013, 87.2300260900261, None, None, None, None, None, 100.875836803995, None, None, 97.3216258280155, None, 95.5369902319912, None, 91.108659219007, None, 98.4078439069839, None, None, None, None, None]"
C=CCN1CCN(C)CC1,"[None, 92.1271063259682, 69.5807079559635, None, None, None, 83.1468250270266, None, None, None, 109.68167060102, None, 107.422638201017, 77.9523055250151, None, 92.274570941024, None, 91.9865443100021, None, 91.8993205590083, None, None, None, None, None, None]"
NC(=O)C1(O)CCCC1,"[103.102866245008, None, 84.1401717739799, 89.8724664889892, None, None, None, None, None, 113.951241836977, None, 102.100734372006, None, None, None, None, None, None, None, None]"
CCCC[C@H](O)C(N)=O,"[89.9163921190209, 85.8363286009779, 88.3501296549804, None, None, None, 103.576635540025, None, None, None, None, 97.7301341870185, None, 95.3782304549997, None, 97.4383425020062, None, None, 103.001837296014, 114.014620245996, None]"
C#Cc1ccn(C)c1,"[None, 146.302468332018, None, None, None, 81.4983588839796, None, None, 123.13546356101, 118.603593563038, None, 92.8763520720384, None, None, None]"
C[C@@H]1CC=CCO1,"[None, None, None, None, None, None, None, 101.552291505999, None, None, None, 85.7428297599999, None, 107.946608216014, 109.75257911802, 78.5798145250359, None]"
C[C@H](O)COC(=O)NN,"[None, None, None, 96.5981079509874, 101.977115098997, None, 87.7176005830079, 81.699161763972, 101.328898301993, None, None, None, 106.817092016012, 98.1066395869953, None, 82.2614098280149, 86.0816846200005, None]"
C=CCOC(=O)NCCO,"[None, 98.476869896988, 80.4447712730001, 102.120814659991, None, 103.478744135987, 100.402067508978, 82.7351791229958, 97.8769712930045, 109.959657088032, None, 107.588300577027, 82.2959228230348, None, 107.717567430986, 93.53523652198, None, 91.4544166780258, None, 103.391520384993]"
CC(C)CC(=O)CCC=O,"[87.9767618000313, None, 81.6953967100172, 85.8921769020152, None, 85.033744589971, 78.651350550998, 85.8294260018883, None, None, None, None, 94.6835779920057, None, None, None, 90.4083591750273, None, 92.0097621430148, None, 90.5508037180243, None, 90.7057984410254]"
C[C@H](CC(=O)O)ON=O,"[None, None, 95.3386973880638, None, 112.302148185039, None, 42.2338657360223, None, 101.806432651035, None, None, None, 94.4834026210473, None, 113.165600569035]"
CC(C)(O)[C@](C)(O)C(N)=O,"[85.4209176429923, None, 99.1658747789606, None, None, None, None, 104.920132308986, None, None, None, None, None, None, None, 105.804919998963, 100.484271187985, None, None, 104.061699997013, 115.259598101991, None]"
NNC(=O)c1cc(=O)[nH][nH]1,"[80.7936662769753, 84.6459440280227, None, 104.350354136998, None, None, None, None, None, None, 84.4752615800256, None, 78.13177309899, 117.039841134991, 82.226896832995, 69.4708938810267]"
CC(=O)C(C)(C)C(N)=O,"[85.4209176430279, None, 74.1144604809669, 75.6957831609694, None, 74.4790432099738, 102.742048569992, None, 95.0920863510087, None, None, None, None, None, None, None, None, 114.79210389703, None]"
CC#CC#CC#N,"[131.233467205968, None, None, None, None, None, 87.6950102589936, None, None]"
C/N=C/c1ccccc1N,"[82.6981560919823, None, 110.225720903967, None, None, None, None, None, 110.693215108999, None, 84.2066877279903, None, None, 97.4490101550149, 110.683174965024, 112.601469977997, 110.470449413991, None, 96.7129420980185, None]"
N#CCCOCCN,"[None, None, 80.1429394440131, 87.5751560400465, 88.7341651630095, 80.9009703160254, 88.6632566460102, None, None, 94.6929906270176, None, 95.2552386910248, None, 90.6122996000118, None, 100.947372830028, None]"
COC(=N)C1CCCCC1,"[81.0264721160652, None, None, 99.4262910140522, None, None, None, None, None, None, 97.8945415450671, None, None, 97.3705715300346, 90.1410403410601, None, None, None, None, 97.6222026390413, None, None, None, None, None]"
C#C[C@]1(O)CCN[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, 131.318808430002, 105.987525118002, 100.270918128024, None, 91.0402607380014, None, 97.5393714510008, None, 100.79551565202, None, None, 100.462935882003, None]"
CC(C)(C)C#C/C=C/C#N,"[70.2000593390049, None, None, 123.406547449004, None, 139.638950261005, None, None, None, 101.554801542029, None, None, None, None, None, None, None, None, 100.592202736033, 107.326001815047]"
CCCOCC#N,"[90.585944222007, 88.6808268979658, 89.1037679640038, 76.9369959630103, None, None, 100.168006652034, None, None, 98.0112582190221, None, 96.288746013948, None, 84.9835438700264, None]"
CO[C@H](C)C(=O)C(C)C,"[82.0329965519852, None, None, None, None, 79.4445219270286, 76.9984918449977, None, 94.541760958007, None, None, None, 99.9352008130157, None, None, 85.1322635030076, None, None, None, None, None, None]"
CONC(=O)OC,"[59.5976672749854, 61.5197273420194, 81.7267721600449, None, 98.7435612220281, 93.5578268459943, 98.1198172760334, None, None, 86.6953884220562, 99.0228027270364, None, None]"
C#CCOCC#CCO,"[None, 120.696963586996, 74.2205095019845, None, 121.414206374004, None, None, 82.1723035499902, None, 83.6312619750163, None, 83.7128381450244, None, 83.0043804840296, None, 105.584036831022]"
CC(C)(C)/C(=C/N=O)NN,"[73.0640104149794, None, None, 91.9382261169814, None, None, None, 87.954171476017, None, 99.4840218420134, None, None, None, None, None, None, None, None, None, 66.2411050580128, 79.6308921000217, None]"
CC[C@](C)(O)[C@H](C)C#N,"[89.093100310995, None, None, None, None, None, None, None, 98.9694644620284, None, None, 96.9231576130228, None, 100.41399018002, None, None, 103.993301516007, None, 100.677543959996, None, None]"
N=c1ccccn1CC=O,"[None, None, None, None, None, None, 61.660916866984, 80.8106090200038, None, None, 99.7036499920296, 113.043236314023, 110.162970004018, 115.30477875002, 111.503956737021, 87.6284943050188, None, 89.3535165460153]"
C#CC(=O)C(=C)C,"[None, 114.82222432899, None, None, None, 104.801533107964, 131.357713988011, 110.460409270016, None, 89.8034404990208, None, None]"
O[C@@H]1CCC2(CCCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 104.933937506987, None, 98.5389932880095, None, 96.9903010759959, None, None, None, None, None, None, None, None, None]"
C=C[C@H](C)C(=O)C(C)(C)C,"[None, None, None, None, None, 79.3309427979943, 76.1168417000478, None, None, 109.261239571047, None, 106.086044031038, None, 100.428422887019, None, None, 99.3786003300299, None, None, None, None, None, None, None, None]"
CNCCN(C)O,"[83.2566391019634, 82.8826437379802, 76.6834823270083, 67.2664547640279, 68.0495859959769, 61.9891040739758, 91.5692508250212, None, None, 93.3287860610019, 88.289261282027, None, 89.8561512549947, None, 95.0299629600229, None, None, 71.1858759780128]"
O[C@@H]1C=CC=CC1,"[None, None, None, None, None, None, None, 104.758862496001, None, 109.984129939006, 111.933172893007, 110.239526102003, 109.083027014998, 76.3992207500126, None]"
CC(C)C(=O)n1cccc1,"[81.0685152189947, None, 86.6608754270006, None, 86.0823121289989, None, None, None, None, None, None, None, None, 89.9000768850265, None, None, None, 116.477593071019, 117.391246175031, None, None]"
CCC(=O)n1cccc1C,"[None, 87.5833136569902, None, None, None, None, None, None, 108.616160319, None, 100.816223449039, None, None, 92.110163583011, None, 116.369034014008, 117.320337657996, 117.496667686908, 87.096994182041, None, None]"
NNC(=O)[C@@H]1CCCN1,"[83.8144946030174, 83.904855899039, None, None, None, None, None, None, None, 86.1011373990227, None, 83.1480800450235, None, 96.724864769024, None, 97.1076452590207, None, 91.1525848490388, None, 92.6736666650508]"
CC/C(=C\N(C)C)C(C)=O,"[75.0362712020294, 95.1636223770064, None, 94.995449965003, 66.04218470498, None, 94.3949238520211, None, None, 99.4369586670252, None, None, 86.8303028570366, None, 102.413233854002, 89.9465125510162, None, None, None, None, None, 96.202149772024, None, None]"
NCCNC(=O)OCCO,"[88.6488239389753, 77.5168142789731, 100.765395219989, 105.265889767969, None, 101.945739649005, 95.580915862023, 88.2196077829889, 98.1831956849447, 98.0576938849762, None, 91.1456822500205, None, 90.5457836459657, None, 108.541486747974, 97.7251141150312, None, 95.6907299370311, None, 105.134112878016]"
CC(C)O/C=C\OC(C)C,"[86.8704634330422, None, 54.0868832370233, 96.2586255820241, None, None, None, None, None, None, None, None, 93.8998192510226, None, None, None, 108.240282428021, None, None, None, None, None, None, None, None]"
CC(C)[C@](C)(O)CO,"[85.9066096090145, None, None, None, None, None, 96.2642731630098, None, None, None, 93.938097300033, None, None, None, 99.1106539870287, None, None, 103.228368045012, 92.604640675011, None, 102.182310542014]"
CC[C@H](CO)[C@H](C)O,"[88.0131573219751, None, None, 96.0383699230094, None, None, None, 99.8937852190133, None, None, 96.4757436960109, None, None, 91.2805966850366, None, 104.045384763018, None, 100.995063514015, None, None, 105.225729192035]"
CC(C)[C@H](C)CN,"[85.9637129279773, None, None, None, None, 86.1419254839911, None, None, None, 93.834558315009, None, None, None, None, 99.1257142030263, None, None, 90.1937510969984, None, 98.2013934460058, None]"
CCC(O)(CC)CO,"[None, 83.4273215499605, 98.2070410269915, None, None, 83.4699921619954, 96.8560141499783, None, None, None, None, None, 104.152061292999, None, None, None, None, None, 92.6448012510166, None, 102.392526057018]"
CC(C)C(=O)CC1CC1,"[78.9851853390469, None, 81.0409048229931, None, None, 90.6035144739983, None, None, None, None, None, None, 85.750987377015, None, None, None, 87.1967681130387, None, 104.839811157046, None, None, None, None]"
CC(C)CCNN,"[87.1879829870253, None, 85.2194872540015, 80.5213273710208, 66.0559899030164, 66.6326706740229, None, None, None, 94.8210024630154, None, None, None, 96.830913790006, None, 89.858661291024, None, 77.7784855320259, 80.1096814670257, None]"
CCCCO/C=C/C(C)=O,"[89.3328087490319, 88.8653145439994, 88.6864744790229, 69.1872598129581, 104.60763282699, None, None, None, None, 100.402695018013, None, None, 97.0323441790324, None, 98.3714483850045, None, 96.0000918740347, None, 107.145279223004, 116.008216339027, 94.6314947450302, None, None]"
CC[C@H](O)CCCC(C)=O,"[90.7378014000159, None, None, None, 91.8572774559718, 85.2828656629485, 87.2124558379991, 87.8788703959574, None, 100.059447594987, None, None, 98.9694644619928, None, None, 105.637375095994, 97.9987080390182, None, 96.87170187501, None, 88.6230960700046, None, 95.1109116209968, None, None]"
CC[C@H](C)C(=O)OC(C)C,"[90.2922700101064, None, None, None, None, 101.404826891086, 95.4077233781035, 88.8659420531405, None, 100.196244557141, None, None, 98.0633414661403, None, None, 100.22510997114, None, None, 97.1898489381342, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)CCO,"[87.1107993800418, None, None, None, None, None, 84.0259651360185, 93.9952006189958, 99.1131640230223, None, None, 95.0569458470261, None, None, 98.8370600630417, None, None, None, 98.6783002860145, None, None, 95.3305397710131, None, 92.4690987310322, None, 103.138634258025]"
CC(C)(C)C(C)(C)CO,"[81.6395484090155, None, None, 77.1239936450018, 83.5565884040265, None, 80.1172115750423, 94.2418116560152, 100.058192577026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.8587818200114, None, 101.663988108038]"
CCC(C)(CC)[C@H](C)O,"[None, 82.0191913539844, 84.0780483829941, None, None, None, None, None, None, None, None, None, None, 98.2992848500083, None, None, None, None, None, None, None, None, 99.3007892140123, None, None, 103.374577642036]"
CCC(=O)O[C@H](C)C(C)C,"[86.7537467590158, 92.7671655059574, None, 101.976487589963, None, None, None, 88.0401402089783, None, 100.518784183005, None, None, 91.9576788960036, None, None, 100.992553477986, None, None, 95.6769247389946, None, None, None, None, None, None]"
CC(C)C[C@H](C)[C@H](C)O,"[86.9256842250098, None, 84.389292846993, None, None, None, None, None, None, None, None, 94.8856358900306, None, None, None, 96.0697453730016, None, None, 98.6707701779978, None, None, None, 100.202519647019, None, None, 103.449251213025]"
CC(C)[C@H](C)C(C)(C)O,"[83.2365588140141, None, None, None, None, 81.7022993089641, None, 93.1198255639944, None, None, None, 91.3929207960027, None, None, None, None, 97.4527752090054, None, None, None, None, None, None, None, None, 102.275181873993]"
CC[C@H](C)[C@H](CC)CO,"[88.0250799929806, None, None, None, None, 87.2921494810476, None, 93.2164619500001, 99.1978777380225, None, None, 95.9756190230252, None, None, 98.9449916110189, None, None, None, 95.1780550840057, None, 99.2028978100098, None, None, 91.8579049650058, None, 102.022295747025]"
CC[C@H](CO)C(C)(C)C,"[86.1984012939912, None, None, 92.6868443539818, None, 82.1773236220132, None, None, 98.6481798540192, None, None, 94.0648541179983, None, None, 91.3301698960185, None, 101.359018734024, 99.6358790200224, None, None, None, None, None, None, None, None]"
CC[C@H](O)CC(C)(C)C,"[89.8668189080034, None, None, None, 83.646322191014, 83.7166031989792, None, None, 99.034725398042, None, None, 97.317860774025, None, None, 102.711300629034, 96.9652007160236, None, 98.5389932880095, None, None, None, None, None, None, None, None]"
CC[C@H](C(C)C)[C@H](C)O,"[85.8218958940143, None, None, 83.3664531770072, None, None, None, None, 99.2618836560035, None, None, 93.5885747870237, None, None, 90.8507530200161, None, None, None, None, None, None, None, 99.952771065007, None, None, 101.507738367005]"
CCCC1CC=CC1,"[88.9644609660345, 88.0056272139941, 84.340974654008, None, None, None, None, None, 100.114668387026, None, None, 96.8114610110194, None, 97.5650993200428, None, 93.4411101720393, None, None, None, None, None, None]"
C[C@@H]1C=CC(C)(C)C1,"[None, None, None, None, 72.545687981004, None, None, None, 100.462308373005, None, None, None, 111.840929070026, 111.973333469013, None, None, None, None, None, None, 96.2780783610106, None]"
OCc1c[nH]cc1CO,"[87.2155933829912, 108.618042845995, None, None, None, None, None, None, None, 105.385743987023, 83.4241840050041, None, 117.895135902008, 100.557689741014, None, None, None, None]"
CC[C@H](C)C(=O)C#N,"[90.1943786059968, None, None, None, None, None, None, 100.506861511999, None, None, 97.6485580170105, None, None, 100.430932923013, None, None]"
CCC1(C)OCC(C)CO1,"[88.7649131040389, 83.1173321039941, 85.2194872540015, None, None, None, 90.6060245100276, None, None, None, 99.6082686240208, None, None, 95.7955239400162, None, 99.6176812590327, None, None, None, None, 97.0762698090285, 101.005103658025, None, None, None, None]"
NC(N)=Nc1nn[nH]n1,"[107.26387842399, None, None, 116.480103107013, None, None, None, None, None, 105.958032195005, None, None, None, 93.7874951400209]"
COC1(OC)CCCCO1,"[None, 91.4506516239996, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.4539014100181, None, 98.5490334320198, None, 98.6306096019922, None, 95.7917588860257, None]"
C/C=C/CC#CCO,"[101.830277993011, None, None, 109.812192472976, None, 119.443828113985, 82.2733324989848, 87.1798253700102, None, None, 106.503965025018, 108.425397583018, 76.4776593749929, None, 82.0505668040122, None, 103.929923106989]"
CC(C)CC(=O)C(N)=O,"[88.2051750760253, None, 79.3052149290236, 89.8090880799708, None, 79.8505202500023, None, None, None, None, None, 95.0167852709848, None, None, None, None, None, 120.371286416034, None]"
N#CCCC(=O)CCC#N,"[None, None, 75.8413652489586, 84.9797788160359, None, None, None, None, None, 92.2601382340247, None, 91.9896818550298, None, None, None, None, None]"
C=C1C=CC(=O)CC1,"[None, None, None, None, None, None, None, None, 110.996301956019, None, 108.082777669027, 111.930662857014, 90.6261047980126, None, 85.363186815031, None]"
C[C@@H]1CCC[C@](C)(O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 100.859521570001, None, None, None, 97.6429104360247, None, 96.8202461370329, None, 98.2992848500083, None, 100.515646638013, None, None, 106.631349352017]"
C1#CCC/C=C\CC1,"[None, None, None, None, None, None, None, None, 90.421536863994, None, 90.1115474179919, None, 104.89001187699, None, None, None, None, None]"
CCN1CCCNC1=O,"[83.6343995199727, 93.3589064929615, None, None, None, None, None, None, None, 100.552669669026, None, None, 92.9679683860211, None, 89.1307508509713, None, 98.9249113229983, None, 89.6647610100142, None, 106.562950871011]"
NC(=O)N=O,"[None, None, 33.2661346170134, None, None, None]"
CCC(CC)CCN,"[None, 84.3321895279945, None, None, 84.7225001260078, 79.2575242450013, 85.4962187230162, None, None, None, None, None, 94.1031321670087, None, None, None, None, None, 95.4849069850157, None, 89.7312769640246, None, 98.3231301920195, None]"
NCCc1cc(=O)[nH][nH]1,"[90.5018580160409, 75.9932224270388, 111.857244304021, None, None, None, None, None, None, 99.2116829360233, None, 91.8290395510431, None, 89.1684013910189, None, 119.54297453602, 80.1128190120178, 76.4224385830253]"
CC(C)c1ccnnc1,"[77.1628992030106, None, 99.9734788620261, None, None, None, None, None, None, None, None, None, 84.8982026460279, None, None, None, 110.174892675024, 107.789730966017, 106.647664586012]"
CCC(=O)c1ccnnc1,"[84.7745833729833, None, None, 95.6148013480088, None, None, None, None, None, None, 100.120943477046, None, None, 89.1219657250292, None, 109.83729283302, 108.072737525016, 105.90971400202]"
CNCCONC,"[81.9959735210073, 82.71321630798, 77.9259501470103, 54.2581931940188, 53.7053577650234, 68.1073168239738, 91.5843110410189, None, None, 92.3078289180113, 88.525204666002, None, 93.993945600999, None, 77.5318744950065, 94.4815200940164, None, None]"
CN1CCON(C)C1,"[83.9996097580137, None, None, None, None, 77.0035119169137, None, None, 91.9915643819894, None, None, 91.7656611420247, None, 97.8888939640101, None, 94.632749763027, None, None, 93.9387248089957, None]"
COC/C=C/C=O,"[85.0864553460163, 67.4421572840837, 97.5167811270935, None, 97.794767614105, None, 95.8626674030963, None, None, 73.6469662761127, None, 108.775547605097, 111.491406557124, None]"
COC/C=C/[C@H](C)OC,"[84.3949404279787, 70.8200382310091, 96.2686657260344, None, None, None, None, 85.5376343170186, 95.3976832340219, None, None, 79.7614139720132, None, 108.195729289027, 108.042617093021, None, 101.57237179402, None, None, 95.34811002304, None, None]"
C/C=C/[C@H](COC)OC,"[101.663360599004, None, None, None, 85.4623332370304, 83.473757215986, None, 84.0146699740471, 86.6809557150213, None, None, 106.23476366402, 108.161843803041, None, 93.4530328430449, None, 95.4598066250434, None, None, 94.9408566820338, None, None]"
O=C1C=CC(=O)C1(O)CO,"[None, None, None, None, None, None, 85.2571377940491, 68.4988824399839, 98.1511927260255, None, None, None, 105.659965420044, 92.1741695009921, None, 105.757856824011]"
CC(C)CC1=CCC(=O)O1,"[88.8270364950247, None, 74.4696305749262, 110.785458932016, None, None, None, None, None, None, None, None, None, 95.568365682019, None, None, None, 86.1118050520314, None, 117.283942136017, 75.4366219440173, None]"
CN(C)/N=C/C=C/C(=O)O,"[None, None, 65.1090788220173, None, 110.600971286018, None, 108.750447244982, None, 112.594567379014, 87.8569075810485, None, None, None, None, None, 101.989665279037, 108.459283069039, 113.065199129039, 123.229589911022]"
CCCCC(=O)CCC=O,"[89.2744504120009, 87.7376808709928, 83.5967489799964, 85.7591449939587, None, 85.9624579100161, 78.7542620269878, 86.1086675070037, None, 99.5335950529953, None, None, 97.059327066, None, 97.7320167140138, None, 90.0299712480195, None, 92.0499227190204, None, 90.6079070370229, None, 90.928564135998]"
CCCNC(=O)COC,"[90.3995740490138, 81.9106322970445, 101.359018734059, 101.512758439063, None, 86.1425529930608, 83.3959461000397, 84.4332184770248, 100.095215608075, None, None, 97.685581048024, None, 91.8597874920724, None, 110.37632306405, 88.094105983056, None, 96.1688917950366, None, None]"
CC(CO)(CO)NC=O,"[83.7454686129777, 81.8315661630301, None, None, None, None, 102.167250326052, None, 104.772040185039, None, None, None, None, None, None, None, None, 109.866158247018, 93.5741420800245]"
C=C(C)CCOCCCC,"[None, 98.2566142380091, 97.082544898977, 73.3739998609815, 86.3006852609826, 85.49245366899, 85.6468208829213, 88.3344419299843, 88.6256061059982, 110.13786964401, None, 87.863182670997, None, None, None, None, 92.8537617479884, None, None, None, 98.0940894069914, None, 96.4851563309872, None, 99.3196144840005, None, None]"
CCCC[C@@H]1COC(=O)O1,"[89.2029143859675, 88.058337969968, 90.3443532569749, None, None, None, None, None, None, None, 99.7676559100107, None, None, 96.8327963170012, None, 97.639772890997, None, 98.530208161996, None, None, 96.1745393760223, None]"
CCCCCCOCOC,"[89.2330348180698, 87.6422995030196, 87.4904423250463, 88.4655913110099, 86.1651433170395, 85.3876596660406, 90.2232440200666, 88.9136327369488, 84.1728022420759, 100.141651274065, None, None, 97.0863099530389, None, 97.3373135530472, None, 96.967710752053, None, 98.0539288310214, None, 93.76804236107, None, 95.7045351350676, None, 95.8438421330725, None, None]"
CCn1cnc(=O)[nH]c1=O,"[87.2256335269659, 103.246565805966, None, None, None, None, None, None, None, None, 101.745564278011, None, None, 94.2813447230224, None, 104.903817075027, 121.535943120018]"
CCN1CNC(=O)NC1=O,"[84.7839960080665, 94.0761492800055, None, None, None, None, None, None, None, None, 100.597222808056, None, None, 93.3689466370432, None, 86.6213423599934, None, 106.945103852045, 118.454873930057]"
CN1CNC(=O)N=C1N,"[81.2944184590308, None, None, None, None, None, None, 107.080018287026, None, 91.5278352310188, None, None, None, None, 104.201634504016, 104.363531826, None]"
O=C=CCC/C=C/C=O,"[None, None, None, 60.8740205809732, 101.817100303973, None, 97.5669818470024, None, 99.7670284010123, 87.429573951986, None, 81.6012703600051, None, 106.701002850984, 111.430538183992, None]"
CC(C)(C)c1cc(=O)[nH][nH]1,"[75.2816272210163, None, None, 104.035344619044, None, None, None, None, None, None, 100.087685500023, None, None, None, None, None, None, None, None, 118.859617235034, 80.4441437640373, 72.4233237260275]"
CCOc1cnc[nH]c1=O,"[89.6321305420609, 65.053858030014, 103.412228182012, None, None, None, None, None, None, None, 101.895538929024, None, None, 96.242937857028, None, None, 107.603988302023, 94.2913848670328]"
CCN(O)CCO,"[86.7004084940078, 69.6164759689445, 62.8425163140327, 70.5671521040055, 84.283243826011, 97.6278502200271, 100.857639043041, None, None, 95.2809665600312, None, 70.408392327014, 95.3380698790297, None, 93.25097494502, None, None]"
COCc1cc(=O)[nH][nH]1,"[85.4585681830042, 75.3167677250346, 104.504721351, None, None, None, None, None, None, 96.4575459350212, None, None, 82.9046065530318, None, 119.891242031033, 80.5696455640415, 74.0071564420238]"
COC(N)=C(C#N)C#N,"[62.0549925190235, 106.901178222014, 117.06682402203, None, None, None, None, None, 99.6810596680153, None, None, 99.1376368739962, None]"
N#C[C@H](N)c1ccccn1,"[None, None, None, None, None, None, None, None, None, None, None, 100.688211613005, None, 112.750817120012, 110.780438859993, 112.885104045994, 106.533457948015]"
Cc1cc(C)c(=O)[nH]c1C,"[104.475855937037, None, None, 108.048892183005, None, None, None, None, 104.642773331044, None, 87.4314564790526, None, None, 109.189703545014, 86.0741545120551, None, None, 91.3960583410305, None, None, None]"
C=c1cccc/c1=C(/C)O,"[None, None, None, None, None, None, None, 99.551792813985, None, None, 107.81294879903, None, 110.361262848017, 110.22258335901, 110.906568169031, 105.502460661014, 64.7288083680143, None, None, 54.9133125900056]"
C[C@@H]1OC(CO)=C(O)C1=O,"[None, None, None, 105.002963496991, 75.3945788409808, None, 116.955127419991, None, None, None, 101.993430333027, None, None, None, 73.217750120055, None, 106.225978538042, 83.083446618044]"
C[C@H](O)CC(C)(C)OO,"[None, None, None, 89.3943046309836, 87.1760603160197, None, 73.288658636983, 46.5498726379691, 100.966198100017, None, None, None, 106.438704089004, 98.0187883270031, None, None, None, None, None, None, None, None]"
C#CCC(=O)C#C,"[None, 115.508719175004, None, None, 113.932416566989, None, 132.031031145023, 82.3134930750261, None, 131.571067048043]"
CO/C=C/CO,"[65.8049863030438, 101.747446805006, None, None, 81.9319676029906, 98.3281502640425, None, None, 108.983880593034, 113.730986178034, 83.3394702900396, None, 104.874951661028]"
CC(C)c1ncc(O)cn1,"[None, None, 99.262511165002, None, None, None, 113.291729878002, None, None, None, None, None, None, 84.4112556620445, None, None, None, 104.106880645041, 88.0018621600392, None]"
OCCn1cnnc1,"[96.3671846389997, 82.6253650479877, 91.6119214370205, None, None, None, None, None, 104.602612755003, 94.0943470410309, None, 94.6967556810081, None, 117.117652251009, None]"
CC(=O)C1[C@@H](C)[C@@H]1C,"[80.6361615179806, None, 90.5269583759775, None, None, None, None, None, 94.0981120950214, None, None, 99.1834450310232, None, None, None, None, None, None, None, None]"
Cc1[nH]cnc1CN,"[111.74617521098, None, None, None, None, 100.772297819007, None, None, 87.6015114180156, None, None, 90.4146342650471, 114.814066712046, 80.5803132170146, None, 98.7705441090313, None]"
C/C(O)=C/C=C(C#N)C#N,"[105.132230351021, 113.138617681996, None, 128.609224567995, None, None, None, None, None, 82.9704949980081, None, None, None, 113.687060548002, 110.633601754007]"
CC(=O)/C=C/C(C#N)C#N,"[None, None, 95.5445203400078, None, 83.9550566189836, None, None, None, None, 94.138272671027, None, None, 109.846077959033, 110.067588636009, 72.2068331210391]"
CCCc1ccn(C)c1,"[89.6402881590046, 77.282753421922, 107.19924499701, None, None, None, 80.6261213740059, None, None, 100.380104693998, None, None, 98.0081206740301, None, 88.1587394100355, None, 117.467802273016, None, 92.2507255990128, None, None, 118.281053936996]"
CC(C)[C@H](O)CC(C)(C)C,"[87.2708141750301, None, None, None, None, 82.8117352210166, 83.9531740919883, None, None, None, None, None, 94.3114651550177, None, None, None, None, 102.678042652046, 95.7515983100201, None, 99.5674805390167, None, None, None, None, None, None, None, None]"
CCC(C)(C)[C@](C)(O)CC,"[86.1507106099689, 79.2412090109712, 81.7964256589761, None, None, None, None, None, 87.0336157730226, 99.0391179609953, None, None, 95.1071465670063, None, None, None, None, None, None, None, 98.2798320710218, None, None, 102.694985395004, 95.4805144219911, None, 98.3714483850045, None, None]"
CC(C)(C)CCC(C)(C)O,"[86.0045010129813, None, None, 82.7094512540251, 87.8217670770302, 82.3517711240008, 85.4366053679883, None, 96.5629674470047, 99.7632633470218, None, None, None, None, None, None, None, None, 95.7415581660098, None, 95.4673367330244, None, None, None, None, None, None, None, 104.175279126011]"
CCCCCCCNCC,"[89.28323553805, 87.5343679550068, 87.8569075810128, 87.5757835490092, 87.6912452050031, 80.5225823890176, 82.6435628090488, 82.4986082299867, 82.2601548100181, 100.178674305043, None, None, 97.130235583035, None, 97.2946429410479, None, 97.2996630130353, None, 97.2381671310478, None, 97.4044570160204, None, 90.2847399020184, None, 93.0231891780601, 90.251481925031, None, 100.369437041025, None, None]"
CCCC[C@H](C)[C@H](O)CC,"[88.4888091440226, 86.5585914599735, None, None, None, None, None, None, 88.8000536080215, 100.084547954995, None, None, 96.2354077490113, None, 96.3690671659949, None, 94.8724582010282, None, None, 98.6519449080097, None, None, None, 102.746441133016, 96.5767726450055, None, 99.0485305960072, None, None]"
CC[C@H](C)[C@H](O)C(C)(C)C,"[86.4814078529543, None, None, None, None, None, 82.934099475993, None, None, 99.290749070002, None, None, 94.386766235006, None, None, 99.2725513090123, None, None, None, 101.759369476012, 98.1461726540025, None, None, None, None, None, None, None, None]"
CC[C@](C)(CO)CC(C)C,"[86.7022910209674, None, None, None, 94.1985135350176, None, 83.0112830830121, 85.165521479995, None, 99.1457944910113, None, None, 94.9703496050307, None, 97.5186636540174, None, None, 92.6052681840094, None, 102.430804106028, 94.4225342480227, None, 92.772185578016, None, None, None, None, None, None]"
CCC(C)(C)[C@H](C)CCO,"[88.1731721169991, 80.6248663560091, 83.0589737669987, None, None, None, None, 83.5365081160059, 93.9631976600053, None, None, None, 96.1657542500445, None, None, None, None, None, None, None, None, 97.9930604580324, None, None, 94.7287586400343, None, 92.9027074500432, None, 102.984894553021]"
CCC(CC)C(C)(C)CO,"[None, 79.6290095729908, None, None, 78.4756480310135, 81.2693180990228, None, 77.5431696570136, 94.4062190139925, None, None, None, None, None, 90.7064259500238, None, None, None, None, None, None, None, None, None, None, None, 93.3375711870154, None, 101.35023360801]"
CCC(C)(CC)C(C)(C)O,"[None, 79.047308729997, 81.4544332539835, None, None, 75.3186502519942, 80.6361615179806, None, 92.3825024890011, None, None, None, None, None, 98.4668297530134, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.991547806032]"
CCC[C@H](O)C[C@H](C)CC,"[87.9497789130281, 88.0049997049957, None, None, None, None, None, None, 87.8838904679804, 100.046269906021, None, None, 95.7660310170193, None, 97.2933879230154, None, None, 103.422268326022, 96.3452218240194, None, None, 99.5474002510318, None, None, 95.5940935510254, None, 98.9368339940038, None, None]"
CCC[C@H](O)CC(C)(C)C,"[88.0545729160488, 88.0564554430084, None, None, None, 83.6902478210101, 83.712210636026, None, None, 100.039367307038, None, None, 95.7974064670471, None, 97.5958472610365, None, None, 102.572621140027, 96.9764958780308, None, 98.5546810130412, None, None, None, None, None, None, None, None]"
CCC(C)(C)[C@H](O)C(C)C,"[85.5752848569949, 78.1819738189703, 80.7058150170187, None, None, None, None, 84.1232290310227, None, 98.6914779750169, None, None, 94.3371930239884, None, None, None, None, None, None, None, None, 101.533466236011, 90.9417418250004, None, None, None, None, None, None]"
C[C@H](O)C(C)(C)C(C)(C)C,"[None, None, None, 80.7390729940418, None, 72.9811792270102, 80.030615333047, None, None, 99.4608040090364, None, None, None, 101.395414256039, None, None, None, None, None, None, 99.65093923602, None, None, None, None, None, None, None, None]"
C[C@H](C(C)(C)C)C(C)(C)O,"[None, None, 78.5547141649923, None, None, None, 78.9751451950009, None, 90.2608945600072, 98.6607300340232, None, None, None, 98.5333457070238, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.290620253018]"
CC(C)CCCC[C@H](C)O,"[87.2689316479992, None, 85.5664997310171, 87.4810296900344, 85.7660475930126, 88.5691302959981, None, None, None, None, None, None, 94.947131772018, None, None, None, 96.5529273030301, None, 96.4562909170244, None, 94.7670366890446, None, 97.6799334670383, None, None, 100.80932085002, None, None, 103.849601955049]"
CCC(C)(C)CC(C)(C)O,"[86.4243045339915, 77.8675918100149, 80.0588532380113, None, 80.1799624749909, 78.6940211630329, 80.2238881050227, None, 91.9608164409957, 99.267531237025, None, None, 94.7871169770296, None, None, None, None, None, None, None, 95.086438770023, None, None, None, None, None, None, None, 102.481632335007]"
CC[C@H](C)[C@](C)(O)C(C)C,"[87.1653926630109, None, None, None, None, None, None, 84.8266666199945, None, 99.1457944910113, None, None, 95.7440682020034, None, None, 98.2183361890344, None, None, 98.3877636190346, None, None, 103.397167966014, 93.1323757440341, None, None, None, None, None, None]"
CCCC(CCC)CCO,"[None, None, 83.0131656100074, None, None, None, 84.4890667779908, 83.6664024789989, 93.7247442400009, None, None, None, None, None, None, None, 91.5705058430181, None, None, None, None, None, None, None, 94.5762739530269, None, 92.1327539070253, None, 102.891395712007]"
CC(C)C(C)(C)C(C)(C)O,"[81.1620140599727, None, 74.5135562049937, 78.9883228839676, None, 72.7126053749749, 79.7739641519815, None, 91.8986930500099, None, None, None, 90.8589106370312, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.224731808006]"
CC(C)[C@H](C)CC(C)(C)O,"[83.8069644949651, None, None, None, None, 81.1475813529735, 83.2949171509738, None, 94.1589804680104, None, None, None, 90.9982176350005, None, None, None, None, 99.0560607040238, None, None, 94.3120926640162, None, None, None, None, None, None, None, 102.703770521017]"
CCC(CC)(CC)[C@H](C)O,"[84.7783484269738, 79.7269009769934, None, None, None, None, None, None, None, 98.7799567440075, None, None, 93.9506474800013, None, None, None, None, None, None, None, None, None, None, None, None, 99.1865825760153, None, None, 100.798025688013]"
CCC[C@H](C)CC[C@H](C)O,"[88.4988492879972, 86.6727980979705, None, None, None, 87.8123544420183, None, None, None, None, None, None, 96.2667831990035, None, 96.4732336600173, None, None, 99.2593736200099, None, None, 94.9352091010124, None, 96.1946196640073, None, None, 100.842578827008, None, None, 103.788733582024]"
CC[C@H](O)CCCC(C)C,"[89.8856441780272, None, None, None, 87.4414966229916, 86.3075878600008, 85.624230559014, 87.1283696319974, None, 98.9418540660268, None, None, 97.3341760080195, None, None, 103.501334460037, 96.96269068003, None, 94.7965296120058, None, 97.2657775270138, None, 95.0274529240292, None, None, None, None, None, None]"
C[C@H](CCCO)C(C)(C)C,"[None, None, 85.8658215240104, 84.4162757339962, None, None, 83.2064383820188, None, None, 98.0746366280048, None, None, None, 93.7247442400009, None, 95.771678598005, None, 93.1693987750119, None, 103.231505590004, 99.4093482710236, None, None, None, None, None, None, None, None]"
CCC[C@H](C)[C@H](CC)CO,"[88.2403155800436, 86.2373068519999, None, None, None, None, 87.2425762699944, None, 93.2302671480009, 100.014894456029, None, None, 96.042762486034, None, 96.055312666038, None, None, 98.8113321940353, None, None, None, 95.1579747960207, None, 99.095593771031, None, None, 91.7719362320446, None, None]"
CC(C)[C@H](C)OC=O,"[87.9748792729647, None, None, None, None, 101.916874235006, None, None, None, None, 95.5407552860173, None, None, None, None, 101.010751239011, None, None, 97.5469015590174]"
CCC(CC)[C@](C)(O)CC,"[None, 81.4751410509669, None, None, None, None, None, None, 88.7278900729897, None, None, None, None, None, 92.9140026120147, None, None, None, None, None, 98.9851521870245, None, None, 102.332285192992, 95.72336040502, None, 98.981387133034, None, None]"
CC[C@H](C)C[C@H](CC)CO,"[88.3557772360018, None, None, None, None, None, 87.5048750320099, None, 94.2524793089883, 99.1294792570168, None, None, 96.0666078280095, None, None, 98.8452176800211, None, None, 94.2656569980264, None, None, 95.0763986260126, None, 99.6408990920097, None, None, 93.6030074940229, None, 103.250330860028]"
CCC[C@H](CC)C(C)(C)O,"[87.3856483220256, 83.5239579360019, None, None, 85.2088196010284, None, 81.3659544850285, None, 92.3360668230114, 99.8247592290092, None, None, 95.380740491029, None, 92.9372204450274, None, None, 92.9786360390299, None, 98.3218751740226, None, None, None, None, None, None, None, None, 102.370563242038]"
CC[C@H](CO)CCC(C)C,"[87.6184541610442, None, None, 94.4401045000497, None, 85.9612028920193, 85.3518916530595, 86.6476977380696, None, 99.6860797400383, None, None, 95.3788579640694, None, None, 93.2497199270588, None, 103.346339737036, 94.1985135350532, None, 96.9946936390562, None, 94.1006221310507, None, None, None, None, None, None]"
CCC[C@](O)(CC)C(C)C,"[87.9303261340415, 85.8896668659859, None, None, None, 87.777213938, None, 84.9440108030192, None, 100.16988917903, None, None, 96.3809898370362, None, 95.4070958690338, None, 103.272293675008, 95.1830751560287, None, 99.2273706610193, None, None, 93.5320989770236, None, None, None, None, None, None]"
C=C1CC(C)(C)COC1=O,"[None, None, None, 88.2447081429968, None, None, None, None, None, None, 110.906568169031, None, 83.8490075980373, None, None, None, None, None, None, None, 95.061338410015, None]"
CC1(C)OCCOC1=O,"[73.0621278880198, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.432574392033, None, 96.2969036310344, None]"
Cc1cc[nH]c(=O)c1O,"[105.799272418013, None, None, None, None, None, None, 120.287200209996, None, 87.4942073790012, None, None, 114.410578424995, 113.376443593002, None, None]"
Cn1nnn2nccc12,"[79.4815449580421, None, None, None, None, None, None, None, None, None, 94.1319975810428, None, None, 115.166099261049, 121.068448915021]"
Cn1nnc2ccnn21,"[69.0441877609983, None, None, None, None, None, None, None, None, None, 92.715709768016, None, None, 121.105471946035, 115.960525655041]"
CC1=C(C(N)=O)CCCO1,"[98.5898215169882, None, 99.3221245199941, 96.7116870800216, None, None, None, None, None, None, 89.1087880360268, None, None, 108.114780628017, None, 82.5281011530193, None, 98.5358557430174, None, 94.2913848670328, None]"
CCCC1(OC)OCCO1,"[89.6835862798953, 90.9988451439989, 91.1525848490031, 92.5494198830078, 88.8929249400367, None, None, None, None, None, None, None, None, 97.6617357060128, None, 99.6346240020256, None, 95.4610616430402, None, None, None, None, None, None]"
N#Cc1cc(C=O)c[nH]1,"[None, None, None, None, 105.786094729011, None, None, None, None, 119.484616199025, None, 118.981353981012, 101.662733090006]"
C=CCC1(N)CCCCC1,"[None, 100.471093499018, 68.4505642470346, 87.40196355602, None, None, None, None, None, None, 109.322735453035, None, 104.946487687026, 85.4108774990176, None, 99.7971488330433, None, None, None, None, None, 98.6243345120437, None, None, None, None, None]"
CC1=C[C@H](C)C[C@H](C#N)C1,"[101.370941405029, None, None, None, None, None, None, None, None, None, 88.4147630820312, None, None, 108.843946086031, None, None, None, None, 99.0284503080222, None, None, 86.4406197680217, None]"
CC1=C[C@H](C)[C@H](C#N)CC1,"[101.42867223299, None, None, None, None, None, None, None, None, None, 88.6061533270117, None, None, 108.965055323011, None, 100.867051678017, None, None, None, 98.3789784929855, None, 85.7735777009936, None]"
c1cnn(-n2ccnc2)c1,"[None, None, None, 69.3115065950011, None, None, None, None, None, None, None, 119.375429633015, 115.784823135021, 120.509965905005, 115.622925813001, 116.704123820018, 119.785193010015]"
C[C@](N)(CCCO)C(=O)O,"[None, None, None, 88.7423227800246, None, 94.5549386469737, None, None, None, 95.8576473309663, None, None, 97.2111842439733, None, 92.8361914959615, None, 94.2876198130066, None, 89.1545961929825, None, 106.914983420014, None]"
O=C(CCCO)NCCO,"[None, 90.0236961579997, 86.7543742680499, 87.4433791499512, 96.4155028319847, 98.7310110419171, 99.769538437006, 82.3473785609762, 99.0083700200015, 92.6943744620341, None, 96.0509201029778, None, 90.0513065540013, None, 102.883238094992, 106.492042354012, 92.4891790189815, None, 91.0659886070077, None, 104.057307434024]"
CC(C)(O)C(=O)NCCO,"[77.8839070439737, None, 91.7945265559518, 86.8817585950137, None, 100.332414010012, None, 82.3091005120015, 98.4555345910419, None, None, None, None, None, None, 104.086172848022, 109.118167519016, 93.4957034550085, None, 91.0942265120078, None, 104.403692402006]"
C#CCOCCCCO,"[None, 119.226082490893, 71.4469197219958, 88.7247525279976, 87.563860877968, 90.2483443800032, 87.9077358099915, 97.6109074769985, 131.997145659002, 82.7552594110165, None, 95.3970557250235, None, 96.7581227460114, None, 96.9281776850101, None, 91.235416037008, None, 104.853616355011]"
C[C@@]12CCCC[C@@H]1CCN2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.9821434590165, None, 97.0662296650182, None, 97.1647485780192, None, 96.5152767630181, None, None, 95.4579240980125, None, 88.7153398930214, None, 91.6539645400214]"
O=C1O[C@@H]2CCCCN1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, 99.1206941310033, None, 98.2315138780011, None, 96.0082494910141, None, 98.0212983629968, None, 95.8061915929892, None]"
O=C(O)N1CCCCCC1,"[None, 109.659707786005, 102.381230895047, None, None, None, None, None, None, None, 109.389878916044, 95.0763986260126, None, 99.6572143260399, None, 96.7079220260311, None, None, None, None, None, None, None]"
CC1(C)CNC(=O)C1,"[85.9066096089788, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.185061636018, None, None]"
CCCCCCOCC#N,"[89.2926481730263, 87.2645390850103, 87.7345433260364, 88.930575480013, 88.780600829035, 88.9619509300051, 77.1741943650178, None, None, 100.148553873048, None, None, 97.0656021560555, None, 96.9695932790125, None, 97.1308630920334, None, 98.1606053610374, None, 96.0364873960142, None, 84.9521684200343, None]"
CCOC(=O)C(=O)N=C=O,"[None, 97.2576199099987, None, None, 84.3196393479905, None, 96.8717018750457, None, None, 101.823375394028, None, None, 96.1469289800207, None]"
C=C[C@H](O)CCCC#CC,"[None, None, None, None, 91.8547674199781, 77.2501229539688, None, None, 126.054635428953, 109.888748570997, None, 107.598340721001, None, None, 99.0284503079865, None, 97.4013194709926, None, 87.6768124980038, None, None, None, None]"
C#CCCC/C=C/C,"[None, 124.810912590989, 78.7059438340028, 75.4918427359849, 99.9885390779881, None, 101.410474471965, 131.387834420006, 87.9748792730004, None, 98.3971762540109, None, 84.1903724939958, None, 106.582403649998, 107.112021246016, 86.7631593939921, None, None]"
O=C1C[C@@H]2CCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, 98.4624371899888, None, None, 100.643658474011, None, 96.0910806789834, None, 95.2922617220027, None, 95.5187924710015, None, None]"
C[C@H](N)CCCC[C@H](C)N,"[None, None, None, 88.7115748389952, 86.3985766649851, None, None, None, None, 100.646796019003, None, None, None, 98.5132654190031, None, 97.7514694930003, None, 93.7950252480018, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(=O)CCO,"[91.9112432300139, 82.6611330610044, 87.1503324470133, None, 87.120212015018, 83.5365081160059, 97.7979051590258, 100.208794737038, None, None, 100.104628243016, None, 89.8699564530312, None, 93.8747188910147, None, 93.3601615110297, None, 106.964556631032]"
CC1(C)CC/C(=C\C#N)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6642457420065, None, None, None, 108.685813818002, 87.9077358100272]"
CC[C@@H]1CCN[C@H](C#N)C1,"[89.9132545739932, None, None, None, None, None, None, None, None, None, 99.4137408340125, None, None, 97.1390207090128, None, None, 99.2079178819971, None, 91.3766055620082, None, 95.7271254590105, None, 100.243935241021, None]"
C[C@@H]1CCN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 110.617286520012, None, None, 100.728999698045, None, None, None, 98.3563881690425, None, 90.0883295850505, None, 92.9918137280323, None, None, 98.7573664200289, None]"
O=C(O)[C@@H]1COCCN1,"[None, None, None, None, None, None, None, None, None, None, None, 97.0185389810316, None, 97.8512434240338, None, 92.4157604660242, None, 102.11328455201]"
CC1=CC(N)=N[C@H](O)N1C,"[101.991547806032, None, None, 106.275551749024, None, None, None, None, 76.5153099150048, None, 90.0023608520179, None, None, 114.793986424025, 103.212680320016, None, None, 107.929665473021, 90.3845138330161, None, None]"
N#C[C@H]1C[C@H]1C#N,"[None, None, None, None, None, None, None, None, 109.142012861099, None, None]"
c1ccc2c(c1)CNCO2,"[None, None, None, None, None, None, None, None, None, None, None, 111.844694124017, 111.071603036042, 113.119792412043, 110.629209191018, 82.3561636870254, None, 97.0047337830308, 93.8791114540392, None]"
C=CC1CCOCC1,"[None, None, None, None, None, None, None, None, 109.848587994991, None, 106.226606047005, 82.6504654079957, None, None, None, None, None, None, None, None]"
NCCC[C@H](O)C(=O)O,"[90.8601656549923, 87.3618029799788, 96.9087249059879, None, None, None, None, 111.06407292799, 100.055055031998, None, 92.6937469530001, None, 96.6570937970168, None, 95.9668338970117, None, None, 111.957018235019, None]"
C=CCCCCC#CC,"[None, 99.1771699409677, 74.6315278970168, 90.0619742070101, 77.3913124790047, 124.081119623977, None, 126.001297164016, None, None, 105.481125355032, 83.8866581380136, None, 98.0696165560175, None, 98.572878774031, None, 87.8970681570185, None, 90.1259801250268, None, None]"
O=CC[C@@H]1CCC(=O)C1,"[None, 84.2010401470046, None, None, None, None, None, None, None, 88.9625784390035, 89.2160920750055, None, None, 97.2456972389932, None, 90.0268337029918, None, 90.7447039989985, None]"
C=C[C@H](O)CC/C=C\CC,"[None, None, None, None, 76.567393162016, 99.1363818560351, None, 99.0999863339843, 75.3312004319981, 109.916358967034, None, 108.015006697019, None, 106.451881778042, 98.515147946034, None, 83.0577187490376, None, 105.661220438041, 106.485139755029, 82.9780251060248, None, 100.132866148016, None, None]"
C=C1C(=O)[C@@H]2CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 108.441712817048, None, None, 84.4984794130383, None, 112.023534189029, 112.550641749018, None]"
C=C1C(=O)[C@@H]2CCCO[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 108.561567035995, None, None, 95.4014482880124, None, 97.3900243090211, None, 94.7099333700105, None, None]"
C[C@]1(C#N)CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.035224090021, None, None, 99.1847000490201, None, 97.1001151510397, None, 96.5868127890159, None, 98.1825681760177, None, None, 103.315591796042]"
C[C@]1(C#N)CCCC1=O,"[None, None, None, None, None, None, None, None, None, 102.083791629013, None, None, 98.7717991270281, None, 97.5362339060087, None, 89.516041377033, None]"
C[C@]1(C#N)CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.446869994016, None, None, 96.9852810040443, None, 95.6662570860215, None, 96.009504509011, None, None, 102.745186115019]"
O=C[C@H]1OCCOC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 90.6894832070309, None, 94.4074740320607, None, 93.8013003380217, None, 94.6697727940405, None, None, 110.098336577039]"
N#C[C@H](O)CCCCCO,"[None, None, None, None, 92.8669394369908, 89.3033158259993, 90.5865717310054, 87.9874294530043, None, None, 107.249445717026, 94.273187106043, None, 91.588076095045, None, 91.3728405080177, None, 95.4892995480403, None, 95.3669352930282, None, None]"
C=COO,"[None, 82.2218767610077, 21.172781168995, None, None, None, None]"
C=C1CC1(C1CC1)C1CC1,"[None, None, None, 91.8629250369575, None, None, None, None, None, None, None, None, 108.190709217004, None, 96.5008440559832, None, None, None, None, None, None, None, None, None, None, None]"
NNC(=O)[C@@H]1CN1,"[81.9338501300215, 85.6982766210054, None, None, None, None, None, 83.0119105920106, None, 79.9170362040127, None, 105.060694325023, None, 95.3656802750313]"
COCC/C(N)=N/O,"[84.8034487870174, 87.3774907050105, None, 105.114032589996, 109.531068441008, None, 67.5563639220094, 95.9203982310219, None, None, 94.2756971420367, None, None, None, 91.6470619410031, None, 85.129753467014]"
CCCC/C(N)=N/O,"[89.9283147899908, 87.736425852996, None, 102.564463522976, 106.584286177029, None, 68.2152483720223, 99.5430076880428, None, None, 97.6862085570224, None, 96.7217272240319, None, 89.7180992750222, None, 89.1928742420285, None, 85.9649679460455]"
CN(C)C/C(N)=N/O,"[80.624238846975, None, None, 96.6238358200294, 110.060058528028, None, 67.6002895520055, 92.4502734610441, None, None, None, None, None, 86.2617797030095, None, 92.4690987310322, None, 86.103019926018]"
CC[C@H](N)/C(N)=N/O,"[90.8689507809702, None, None, None, 109.277554805006, None, 67.2677097819891, 99.7030224829956, None, None, 97.5801595360048, None, None, 100.302921087015, None, 90.8300452229971, None, 85.7855003719992]"
CC/C=C/CC/C=C/C#N,"[75.9580819229849, 99.7256128069742, None, None, 58.7335873819911, 103.963181083976, None, None, None, 100.614793060012, None, None, 83.6783251500045, None, 106.174522800029, 106.738025882033, 83.9820395060224, None, 81.2209999060021, None, 107.91962532901, 105.559563980012]"
CO[C@]1(C)COCCO1,"[85.3544016889819, None, None, None, None, None, None, None, None, 94.6873430459962, None, None, 101.283717654, None, None, 95.6919849549922, None, 95.3738378920107, None, 95.9335759200243, None]"
COC1=CC(=O)[C@H](C)CC1,"[68.1455948729841, 105.442847306021, None, None, None, None, None, None, None, None, 100.56521984903, None, None, 112.23500472203, None, 100.500586422015, None, None, 97.7571170740217, None, 87.8663202160248, None]"
CN1COCOC1,"[84.6434339919934, None, None, None, None, None, None, 94.8291600800305, None, None, 96.0308398150284, None, 94.3158577180067, None, None, None]"
NC12CCCC(CC1)CC2,"[87.300307098027, None, None, None, None, None, None, None, None, None, None, 99.0453930510151, None, 95.5646006280285, None, 94.4896777110315, None, 95.9850316580371, None, 95.662492032031, None, None, None, None, None, None, None, None]"
CC(=O)n1cncc1C,"[90.1109199090292, None, None, None, None, None, None, 111.072230545041, None, None, None, None, 113.464922362028, 116.139993229016, 88.0137848310091, None, None]"
C=C(C)/C=C/CO,"[None, 91.3069520630058, 112.233122195035, None, 97.1854563750026, 76.9087580580102, 110.990026866034, None, 90.9360942440147, None, None, 107.89389746004, 107.621558554014, 75.8055972360132, None, 103.447368685959]"
CC=C=C(C)CO,"[80.4416337279723, None, None, None, None, 84.7645432290087, 88.8433517290192, None, None, None, 90.0902121120101, None, None, 84.042280370013, None, 103.030075201014]"
CCC/C=C/[C@H](C)O,"[89.6377781229753, 74.2192544839876, 99.8598997329918, None, None, None, None, 100.034347235015, None, None, 97.3486087150187, None, 84.1320141570362, None, 106.015763023002, 108.200121852016, None, 101.554801542029, None, None, 104.55743210701]"
CC(=O)C1C(C)=C1C,"[84.596998326075, None, 86.7876322451086, None, None, None, None, None, 95.1692699581349, None, None, 87.4973449241003, None, None, None, None, None, None]"
CC(C)C(=O)CN(C)C,"[78.6820984920274, None, 79.8059671110078, None, 74.8455084660473, 73.7906658370353, 79.752001337037, None, None, None, None, 85.8137382770349, None, None, None, 81.8780018290198, None, 92.036745030018, None, None, None, None, None]"
Cc1cc(C)cc(N=O)c1,"[103.429798434003, None, None, None, None, None, 54.2111300190306, None, None, None, 90.1485704490768, None, None, 110.988144339039, None, None, None, 113.555911167048, None]"
C[C@]1(CO)CC=CC1=O,"[None, None, 98.506990329019, None, None, None, None, None, None, 103.38712782204, None, None, 96.1776769210144, None, 104.608887845022, 85.5137889750431, None, 112.902046789022, 115.227595143036]"
C[C@@H]1CC=CC=C1CO,"[None, None, None, None, None, None, 98.6299820929938, 75.5432984739977, None, 100.422775306033, None, None, None, 75.7616716060171, None, 109.135110262009, 110.044370803032, 109.84105788701, 74.7250267380305, None, 103.252213387023]"
NC(N)=Nc1cccnc1,"[105.552033871995, None, None, 101.796392506989, None, None, None, None, None, None, 95.768541053013, None, None, None, 111.832771453011, 111.458148579994, 106.600601411023, 102.951636575998]"
CC1(C)CC[C@](C)(CO)O1,"[84.7808584630031, None, None, None, None, None, None, 98.8778481480101, None, None, None, None, None, None, None, None, 99.1539521080264, None, 97.8537534600274, None, 102.472219700031, None, None, 93.3570239660376, None, 105.61917733504]"
Nn1cc(O)nn1,"[69.8932074379949, None, None, 119.079245384979, None, None, None, 86.1651433170038, None, 122.441438607015, 86.7769645919929]"
C1CCN(N2CCC2)CC1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7558620560249, None, 98.6055092420199, None, 92.6868443540175, None, 94.1432927430143, None, 101.242929569031, None, None, None, None, None, None, None]"
C1CN(N2CCC2)C1,"[None, None, 61.0942762399878, None, None, None, None, None, None, 100.875836803995, None, 91.8472373119971, None, None, None, None, None, None, None, None, None]"
CC(C)N1CCN1C(C)C,"[83.0188131909931, None, 62.7772553780191, None, None, None, None, None, None, None, None, None, None, 91.1055216740149, None, None, None, 93.8759739090115, None, None, None, None, None, None, None, None, None, None]"
CN(C)N1CCC1,"[62.9203274300145, None, 59.6120999820203, None, None, None, None, 93.5358640310141, None, None, None, None, None, 94.2085536790279, None, 101.245439605025, None, None, None]"
C=C=C=Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 93.8640512380059, None, None, 111.74241015699, 111.163846859024, 111.339549379008, None, None]"
C#CC(C)(C)CC(=O)O,"[None, 118.454873930021, 75.7114708860368, None, 69.8643420240321, 94.2888748310034, None, 110.316709709022, 131.552869287018, None, None, None, None, None, None, 93.2465823820311, None, 111.508976809044]"
C#CC(C)(C)CCO,"[None, 119.124426032971, 74.4533153410031, None, 74.1841139799693, 86.4958405599892, 93.6218327639754, 131.380931820988, None, None, None, None, None, None, 97.0988601330072, None, 92.0373725390164, None, None]"
C#CCCCCC=O,"[None, 124.622032381967, 78.707198851964, 89.6446807219936, 82.4860580499828, 84.5649953670131, None, 131.481960769983, 88.0062547229925, None, 99.0554331949897, None, 98.1003644969042, None, 88.9061026290035, None, None]"
C[C@H](C=O)CC[C@H](C)C=O,"[None, None, None, None, 88.5352448100124, None, None, None, None, 99.2129379540201, None, None, None, 87.9140109000114, 95.5043597640022, None, None, None, None, None, None, None, None]"
COc1ncnn1C,"[None, 111.906190006004, None, None, None, None, 88.3890352130248, None, None, None, None, 116.013236411015, 94.2367915840279, None, None]"
O=C1CC[C@H](O)C12CC2,"[None, None, None, None, None, None, None, None, None, None, 91.151329831042, None, 99.3685601860196, None, None, 104.543626909045, None, None, None, None]"
C[C@H](O)Cc1ncc[nH]1,"[None, None, None, 111.94007549199, None, None, None, None, None, 100.948000338991, None, None, None, 104.845458737996, 89.2480950339961, None, 115.544487187985, 118.771138466007, 93.5860647509944]"
CC(C)(CO)c1ncc[nH]1,"[None, None, 75.099649611012, 98.114169695012, 108.522661478022, None, None, None, None, None, None, None, None, None, None, None, 91.7305206380421, None, 102.745186115019, 115.467931090036, 118.700229949044, 93.304313210028]"
CO/C=C(/C)C(=O)O,"[None, 98.5051078020237, None, None, None, None, 108.967565359004, None, None, None, None, None, None, None, 110.116534338028]"
CC1=CC(=O)OC(=O)C1,"[104.354746699986, None, None, None, None, None, None, None, None, None, None, None, 114.665974588028, 80.9982342110295, None]"
Cc1cc(O)oc(=O)c1,"[103.961298557017, None, None, 118.930525751997, None, None, None, None, None, 90.6399099960134, None, None, 117.699980603001, 76.7556458620044, 115.621670795005]"
COc1cc(C)cc(=O)o1,"[56.4268642980365, 107.176027164033, None, None, 103.596088319011, None, None, None, None, None, None, None, None, 117.591421546061, 90.9806473830449, None, None, 115.589040327051]"
O=C(O)[C@]1(O)CCNC1,"[None, 113.913591297001, None, None, None, None, None, None, None, None, 104.453265613023, 98.2246112790185, None, 90.581551659018, None, 95.4692192600196, 88.864687035001, None]"
O=CN(C=O)C(=O)CO,"[None, 103.671389399035, None, None, None, None, 91.5974887300213, 90.7836095570073, 96.2316426950208, None, 79.2154811420361, None, 113.137990173033]"
CCC(C)(C)/N=C/C(C)=O,"[89.2443299800056, 65.4667589519703, 67.7847771979677, None, 74.5838372129946, None, 81.1118133399924, 89.059842333972, None, 99.6823146860122, None, None, 96.8779769649941, None, None, None, None, None, None, None, None, 94.2813447229868, None, None]"
CC(=O)/C=N/C(C)(C)C,"[None, None, 81.6527260980179, None, 74.703691432013, 67.956714664033, None, None, 95.4635716790339, None, None, 91.9306960090361, 100.904074709031, None, None, None, None, None, None, None, None]"
CN1C=CCC(CO)=C1,"[65.2860363599629, None, None, None, None, 100.801790742004, 78.8860389169761, None, None, 89.5649870790164, None, None, 110.053783438008, 111.322606636015, 69.9785486620291, None, 80.2684412440172, None, 103.33629959299, 109.642765043012]"
CC(C)N1CCCCCC1,"[79.9590793070492, None, 76.024597877031, None, None, None, None, None, None, None, None, None, None, 87.7878815910445, None, None, None, 87.4565568390249, None, 94.2694220520169, None, 95.6028786770388, None, None, None, None, None, None, None]"
C=CCCC[C@H](C)CO,"[None, 98.5534259950088, 73.7423476440146, 87.216848400988, None, None, None, 95.2000178989859, 109.561816382002, None, 105.819980214997, 83.2139684899998, None, 93.9406073360267, None, 94.1608629950056, None, None, 99.1558346350216, None, None, 93.9437448810187, None, 102.31094988701]"
C=CCC1C(=O)CCC1=O,"[None, 99.8900201649871, 65.2634460360199, None, None, None, None, None, None, None, 110.322984799006, None, 107.386242679002, 86.10615747101, None, 82.578929381998, None, None, None, None]"
CC(C)(C)N1CCCO1,"[None, None, None, 61.5190998329853, None, None, None, None, None, 99.663489416024, None, None, None, None, None, None, None, None, 89.4765083100258, None, 96.7637703269971, None, 91.4468865700091, None]"
C1=CN2CCCN=C2N1,"[None, None, None, None, None, None, None, None, None, None, 107.765885624042, 106.940711289021, 90.0795444590371, None, 98.7297560240273, None, 84.6120585420369, None, 74.9954831170253]"
C1=CN2CCCCN=C2N1,"[None, None, None, None, None, None, None, None, None, None, None, 107.755217971033, 106.867920245026, 88.4994767970313, None, 96.1368888360461, None, 96.0791580080491, None, 81.5165566450407, None, 75.819402434014]"
CCc1ccnc(C=O)c1,"[79.8674629930308, 101.702266157013, None, None, None, None, 94.3466056590004, None, None, None, 100.30919617707, None, None, 87.1264871050378, None, None, 106.69912032406, 92.5870704230197, 113.281689734027]"
COC(=O)NC=C(C)C,"[None, 101.079149720017, None, 86.9551771480066, 112.601469978032, None, 99.7074150459844, None, None, None, None, 89.0403895550211, 108.222084667067, None, None, None, None, None, None]"
C1=C2CCC(CCC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 105.646160222043, None, None, None, None, 93.7887501580177, 93.2566225260414, None, 93.329413570036, None, 82.0612344570209, None, None, None, None, None]"
C=CCO/N=C(\C)OCC,"[None, None, 57.9347684249748, 54.6616814809631, None, 107.009109769991, 101.955779792979, 64.9089034509876, 90.3838863240177, 109.755716663012, None, 107.129591498008, 80.0506956209963, None, 92.59711056703, None, None, 96.3753422560147, None, 101.375333968018, None, None]"
CC(C)C/N=C/N(C)C,"[89.2506050699897, None, 74.6716884729868, 81.3132437289833, None, 92.5029842169823, 82.8449931979683, None, None, None, None, 95.9141231410021, None, None, None, 85.4792759799876, None, 97.6460479810168, 90.4824052370187, None, None, None, None, None]"
COc1ccoc1[C@H](C)O,"[57.1754825350013, 103.621188679019, None, None, None, None, None, None, None, None, 96.1701468130334, None, None, 118.055150697032, 117.364890797026, None, 101.426789706031, None, None, 104.642773331044]"
O=C1CC[C@@H]2CCO[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.4861702910092, None, 95.984404149003, None, None, 95.8996904340029, None, 92.4534110060005, None, None, 91.2473387080136, None]"
C=C1CC=C1C,"[None, None, None, None, 106.402308567007, None, 109.480867720992, None, 90.3179978789879, None, 111.792610876988, 88.3099690789926, None, None]"
NCc1cc(N)ccc1N,"[75.7008032330281, 95.4460014269356, None, None, 104.456403158015, None, None, None, 104.281328146993, None, 98.1292299110096, None, 80.1849825470139, None, 111.33892187001, 87.1986506399983, None, 111.713544742991, 111.155689242009, 84.4965968860074, None]"
COC(=O)/C(C#N)=C(\C)N,"[94.2462042190042, 100.267780582996, None, None, None, None, None, 102.129599786004, None, 97.9096017609934, None, None, None, None, None, 103.583538139007, None]"
C=C(OC)c1ccccn1,"[None, None, 64.0310183600282, 111.540352259, None, None, None, None, None, None, 111.636361136008, None, 97.3781016380156, None, None, 112.457142908004, 110.365027902007, 112.583899726005, 105.688830834007]"
CN(C)/C=N/C=O,"[None, None, 104.483386045018, None, 90.8206325880208, None, 92.0034870530307, None, None, None, None, None, 101.405454400013, None]"
CC/C=C/C=C/OC(C)=O,"[69.7971985609876, 100.452895737957, None, 118.752313196019, None, 106.398543512963, 68.1681851969628, 96.3653021119687, None, 100.427795377985, None, None, 77.5877227960081, None, None, 99.8002863779997, None, 112.246299884002, 96.8760944379989, None, None]"
CC1=C(C(=O)O)CCC1,"[107.721959993974, None, 110.959278925005, None, None, None, None, None, None, 85.0632375130393, None, None, 111.904307479009, 85.750987377015, None, 95.3223821540336, None, None, None]"
O=C1CC2C=CC1C=C2,"[None, None, None, None, None, None, None, None, None, None, 93.5157837430291, None, 104.788982928032, None, None, 108.430417655041, None, None]"
COC1=CC2CCC1CC2,"[60.8740205810089, 103.45740883004, None, None, None, None, None, None, None, None, None, 97.3580213500306, None, None, 111.636988645042, 102.223726136016, None, None, None, None, 103.894155094044, None, None, None, None]"
CC(C)(C=O)C1OCCO1,"[79.1483376789916, None, 81.4117626419842, None, 71.2429792970114, None, None, None, None, None, None, None, None, None, None, None, 88.1568568830046, 92.9573007330124, None, None, None, None]"
CC(=O)O[C@H](C)/C=C/C#N,"[95.8212518090226, None, 102.657334855027, None, None, None, None, None, None, 97.3115856840052, None, None, None, 102.666747490004, None, None, 110.295374403005, 106.370933116997]"
CCC(CC)(CC)N=C=O,"[None, 79.9929647929993, None, None, None, None, 93.8671887830337, None, None, 99.4990820580467, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C[C@@H]1CCCCO1,"[None, 98.2616343099607, 97.7953951229964, None, None, None, None, None, None, None, 110.082021343008, None, 87.4816571989972, None, None, 87.0185555569893, None, None, 98.8678080039997, None, 96.7261197869852, None, 98.7517188390075, None, 93.9713552769847, None]"
C[C@H]1C[C@H](C)CCO1,"[None, None, None, None, None, None, None, None, 99.260001129044, None, None, None, 98.101619515008, None, None, 97.9880403860094, None, None, 98.7159508259194, None, 93.1148054920071, None]"
Cn1cnc(C(N)=O)c1O,"[82.4264446949906, None, None, None, 119.973445710004, 108.602982630033, None, None, None, None, 94.7601340900264, None, None, 115.675636569011, 117.270136938016, None, 83.8402224720238]"
C1=C(C2CC2)OCC1,"[None, 115.907187389997, None, None, None, None, None, None, None, 116.40291950003, 95.5093798360252, None, None, None, None, 92.0712580250379, None, 81.2492378110378, None]"
NC(=O)C1=NN=C[C@@H]1N,"[None, None, 103.436701033021, None, None, None, None, None, None, 120.565186697008, None, 111.392887644016, None, 108.943720016993, None]"
CC(=O)C=C1CCC1,"[None, None, 97.3523737689735, None, None, None, None, None, 94.7193460050224, None, None, 109.692338254029, 83.6896203120117, None, 99.2418033680186, None, None, None]"
CC(=O)C1=C(C)CC1,"[None, None, 98.5320906890269, None, 104.479620990992, None, None, None, 94.4746174950339, None, None, 83.933093803932, None, None, 86.3006852610183, None, None, None]"
C#Cc1cncc(C#C)c1,"[None, 139.076702196998, None, None, None, None, None, None, None, None, 131.566674485019, 107.492919209018, None, None, 113.285454788018]"
C/C=C/CC[C@H](C)NC,"[101.241674550999, None, 98.3055599399925, 73.4775388459698, None, None, None, 81.8359587259833, 86.5516888609909, None, None, 107.000952153011, 106.40795614801, 83.2440889219951, None, 96.6175607300096, None, None, 99.2562360750178, None, None, 92.6153083280198, 90.2314016370104, None, None]"
N#CC#CC1=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.204763761012, 77.7464825729997, None, 97.5676093560008, None, 97.571374410027, None, 85.5734023299997, None]"
CC[C@@H]1CC[C@H](C(C)=O)O1,"[90.3512558559931, None, None, None, None, None, 85.5050038490297, None, None, None, 100.337434082035, None, None, 97.5701193920301, None, None, 97.3818666920417, None, 96.4198953950093, None, None, 93.9073493590393, None, None]"
C#Cc1cccn1C,"[None, None, None, None, None, None, 81.3540318140229, None, 118.189437623014, 118.121039142008, None, 117.770261611002, 93.099117767011, None, None]"
C#Cc1ccc[nH]1,"[None, 146.925584769014, None, None, None, None, None, 119.697341750023, 118.33815725603, 117.862505434019, 118.057660733025, 94.5041104180307]"
C#Cc1ccc(C)o1,"[None, 145.49800179398, None, None, None, 112.679908603013, None, None, 120.559539116022, 118.693954859024, 118.458638984012, 85.9373575500082, None, None]"
C[C@H](N)C[C@@H]1C=CCC1,"[None, None, None, None, None, None, None, None, None, 101.256734767032, None, None, None, 99.0598257580143, None, 98.3952937270156, None, None, 112.226847105015, 111.999688847018, 83.9676067990232, None, 96.4625660070442, None]"
CN[C@H](C)C[C@@H]1C=CCC1,"[82.0857073079948, None, None, None, None, None, None, None, None, None, 90.274699758008, None, None, 92.7659104880319, None, 99.2932591060313, None, None, 97.0417568140087, None, None, 111.500819192029, 112.007846464033, 83.7228782890347, None, 95.5005947100117, None]"
Cc1cc(N)c(C)o1,"[111.537214713973, None, None, 107.494174227014, None, 108.338173831988, None, None, 84.8065863320095, None, None, 118.299251698022, None, None, None, None, None]"
CC1=NO1,"[95.2226082230002, None, None, None, 83.6199668130092, None, None]"
N#COO,"[None, None, 15.8351896150058, 93.6130476379976]"
N#COc1ccc(N)cc1,"[None, None, 81.420547767962, None, None, None, 106.613151590992, None, None, None, 113.602974342001, 112.419492367992, 92.9397304810211, None, None, None]"
O=CC1=C[C@H](O)CCC1,"[None, 98.3494855700243, None, None, None, None, None, None, None, 89.8542687279994, 109.37481870001, None, 103.677664489019, 97.7640196730043, None, 96.5912053520048, None, 85.3387139640215, None]"
C=C1C[C@@H]2C=C[C@H]12,"[None, None, None, None, None, None, None, None, 109.024668678003, None, 88.0388851910171, None, None, 109.431922019009, 109.34281574102, None]"
C/C(=N/O)C1=CCCCC1,"[None, None, 58.5660424790218, 104.949625232018, None, None, None, None, None, None, 87.5224452840369, None, None, 78.5421639850239, 105.743424117047, 79.5304906600255, None, 97.3404510980393, None, 97.6617357060485, None, 84.1979026020482, None]"
CC/C(C)=C(/C)C#N,"[73.3551745909934, None, 99.1872100849781, None, 96.5284544519849, None, None, 100.085802972992, None, None, None, None, 83.9236811689914, None, None, 87.3517628360041, None, None]"
CCOC(=O)N1C[C@@H]1C#N,"[91.0459083189871, 96.2830984329623, 102.365543170015, None, 89.7155892389929, None, None, None, None, None, 101.654575472991, None, None, 96.699136899982, None, 105.599097046984, None, None]"
COC(=O)N1C[C@@H]1C(N)=O,"[96.4776262229705, 102.226863681008, None, 91.5033623799736, None, None, None, 106.383483297001, None, None, 98.6262170389676, None, None, 105.520030912969, None, None, 115.241400341037, None]"
CC(=O)C(C)(C)C[C@H](C)O,"[86.2950376799612, None, 80.5213273709851, 76.2712089140147, None, 77.9949761369787, None, None, None, 95.2759464880082, None, None, None, None, None, None, None, None, 99.0993588249858, None, None, 101.075384665991, None, None, 106.085416522004]"
O=C1C=CC=CC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 109.013373516031, 104.56370719703, None, None]"
CO[C@H](C)C#CCN,"[86.8064575150254, None, None, None, None, 116.506458485018, 75.479920065015, 95.8118391740107, None, None, None, 102.577641212014, None, None, 79.6296370820249, None, 100.255857912027, None]"
CC(C)C#C[C@](C)(O)CO,"[77.7822505860164, None, 124.264352252014, None, None, None, None, None, 99.9810089700071, None, None, None, 84.9804063250344, None, None, None, 102.509242731044, None, None, 108.792490348018, 95.2935167400352, None, 105.486772936018]"
CC=C=C(C)CN,"[80.1699223310163, None, None, None, None, 76.2492460990345, 88.7774632840072, None, None, None, 89.0736475320085, None, None, 80.5301124970343, None, 99.5467727420333, None]"
CCC[C@H](CC)NC(C)=O,"[None, 87.9422488049757, None, None, 89.8153631699906, None, 98.8910258369768, 88.4229206990106, None, 99.9006878179959, None, None, 97.0492869220253, None, 97.8600285499759, None, None, 97.6880910840177, None, None, None, None, 106.380345752009, 97.3730815659926, None, None]"
CO[C@@H]1C=CC=CC=CC1,"[85.8626839789827, None, None, None, None, None, None, None, None, None, 95.0381205770023, None, None, None, 105.333660740012, 98.4461219559943, 105.148545585015, 104.782707838012, 98.1599778520034, 105.588429394011, 79.2531316820124, None]"
C=CCCCOC(C)(C)C,"[None, 98.9299313949856, 75.5244732040096, 84.8040762960158, 84.790271098015, 85.8545263620389, 84.6704168790323, None, None, 109.567463963023, None, 105.823745269023, 83.6513422630013, None, 98.5559360310024, None, 91.7851139210113, None, 100.305431123008, None, None, None, None, None, None, None, None]"
CC#CC(C)(C)CCC,"[125.507447580979, None, 120.083259784976, 76.177082563967, None, 74.2512574429782, 88.6902395329777, 88.3024389709581, None, None, None, None, None, None, None, None, None, 98.2904997239948, None, 96.3696946749933, None, None, None, None]"
C=CCC[C@H](C)NC,"[None, 98.015023272977, 74.0548471259747, None, None, None, 81.8943170630143, 109.535461003997, None, 105.617922317007, 83.4863073959899, None, 96.7813405790241, None, None, 99.7921287610203, None, None, 92.7213573490017, 90.3129778070184, None, None]"
CC=C1CN=NC1,"[101.138763075009, None, None, None, None, None, None, 85.1303809760124, None, None, 106.190210524989, 75.8765057530125, None, None, None]"
C/C=C1/[C@H](C)N=N[C@@H]1C,"[100.235150114972, None, None, None, None, None, None, None, None, 85.4140150440097, None, None, 105.573996687011, None, 100.971845681002, None, None, None, 100.349356753005, None, None]"
C=C1CN=N[C@@H]1C,"[None, None, None, None, None, None, None, 109.068594308034, None, 77.3116188360275, None, None, 101.005103658025, None, None]"
CN[C@H](C)C(=O)OC(C)C,"[85.033117081044, None, None, None, None, 101.267402420005, None, 89.0830601670204, None, 92.343596931028, None, None, 96.9476304640323, None, 101.237281988046, None, None, 97.2858578150344, None, None, None, None, None, None]"
CC(=O)c1ccc(O)cn1,"[None, None, 95.6662570860215, None, None, None, 114.060428402987, None, None, None, 94.2788346870288, None, None, 113.597954270013, 111.369042302005, 90.0149110320219, 105.365663699002]"
CC1(C)CC(=O)N[C@@H]1O,"[85.2458426319706, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7507214550145, None, 112.607117559018, None, 103.783713510001]"
C[C@@H]1C(=O)N(C)C(=O)[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, 100.92478250605, None, None, None, 94.841082751036, None, None, None, None, None, None]"
O[C@@H]1CCCN1,"[None, None, None, None, None, None, 105.83504043103, None, 97.4496376640133, None, 97.2431872029995, None, 93.6601108129501, None, 94.8887734350226]"
NC[C@@H]1CCNC1,"[None, None, None, None, None, None, None, 97.2180868430272, None, 90.5388810470188, None, None, 96.0640977920158, None, 89.3271611680105, None, 90.8030623360295, 88.7341651630095, None]"
NCCCCn1ccnc1,"[86.3879090120477, 83.0081455380201, 90.4648349850274, 85.0249594640289, 85.6449383560331, None, None, None, None, None, 99.9897940960206, None, 89.2713128670088, None, 97.5883171530199, None, 96.3157289010226, None, 92.7138272410207, None, 118.429773570013, 115.205632328021, 114.739393141021]"
CCOCc1ncc[nH]1,"[None, 85.8526438349724, 74.9954831170253, 105.732756464003, None, None, None, None, None, 101.483265515995, None, None, 94.3233878260233, None, 84.0899710539996, None, 115.643633610021, 119.168979172002, 96.950140500026]"
C#Cc1cccnc1N,"[None, 141.91178785901, None, None, None, None, None, 110.97747668603, None, 122.774018377031, 111.615025830026, 113.751066466019, 105.907831475025, 100.110903333036, None]"
O=Cc1ccc(CO)[nH]1,"[None, 110.206895634014, None, None, None, 106.66460732904, 80.5765481630241, None, None, 91.6244716170245, 117.798499516037, 118.022520229043, 80.4052382060285, None, 106.566715925073, 96.0377424140467]"
C=C(C=C(C)C)CCCC,"[None, 109.345953286012, None, 98.2202187159939, None, None, 76.2611687700044, 87.797294225985, 89.1445560490078, 110.128457008998, None, 98.7824667800012, 84.908870299001, None, None, None, None, None, 86.0358764630091, None, 96.5077466550015, None, 96.9752408599983, None, None, None, None]"
CC1(C)C(CN)C1(C)C,"[None, None, None, 88.4448835140265, 82.8180103110364, None, None, None, None, None, None, None, None, None, None, 103.218955410036, 87.6102965440291, None, 98.9368339940395, None, None, None, None, None, None, None]"
C=C(C)[C@]1(C)C[C@@H]1COC,"[None, 96.2492129470122, None, None, None, None, None, 82.1208478119774, 84.5160496649583, None, 109.813447491009, None, 86.988435124994, None, None, 98.1405250730168, None, None, 107.505469389022, None, None, 93.3953020150123, None, 95.109656603, None, None]"
CO[C@@H]1C(=O)CC1(C)C,"[None, None, None, None, None, None, 87.8205120589621, None, None, 96.1073959130135, None, None, None, 91.5002248350172, None, None, None, None, None, None, None]"
CCO[C@@H]1C(=O)C[C@@H]1C,"[88.2949088629771, None, None, None, None, None, None, None, None, 101.489540606015, None, None, 94.6139244930032, None, None, 91.02269048601, None, None, 99.9226506330118, None, None]"
C=Cc1ccoc1,"[None, 122.352959837989, None, None, None, None, None, 109.872433337002, None, None, 118.161827227012, None, 118.050130625009]"
O=Nc1ccoc1,"[None, 60.0507287729473, None, None, None, None, None, 120.444077459993, 118.382082885991, 119.01837701199]"
O=Nc1ccco1,"[None, 60.5866214589854, None, None, None, None, None, 120.135970541021, 119.110620835042, 117.263861848032]"
CCCOCC=O,"[90.3688261079844, 86.0270913369956, 86.301312769981, 77.3423667769855, 78.7435943740148, None, 99.9540260830039, None, None, 97.9798827689943, None, 93.9569225700211, None, 79.8492652320055, None, 87.1616276090204]"
CC/C=C/CCCN(C)C,"[74.9308496900102, 98.7717991269568, None, 99.6245838580152, 73.4028652749443, 80.0030049370097, 78.6513505509623, 78.4097595860015, None, 100.433442959006, None, None, 83.4768947610137, None, 106.551028200006, 106.475727120018, 83.9701168350169, None, 96.7713004350138, None, 90.8840109970035, None, 91.6050188380023, None, None, None, None, None]"
CC1=C/C(=N/O)C[C@H](C)C1,"[102.634117022015, None, None, None, 64.1420874529975, None, None, None, None, None, 83.134274846987, None, None, 111.857871813019, 81.7769728799895, 88.4285682799963, None, None, 100.60161537101, None, None, None, None]"
CCC[C@@H]1CCOO1,"[89.564359570018, 88.9883063079743, None, None, None, None, None, None, 100.20189213802, None, None, 97.2764451800225, None, 98.2478291120312, None, None, 98.7743091630218, None, 94.0830518790237, None]"
C[C@@H]1CCCCOO1,"[None, None, None, None, None, None, None, None, 103.432308469997, None, None, None, 96.1142985119961, None, 97.7897475420107, None, 95.9442435729974, None, None, None]"
C[C@@H]1O[C@@H]1CCCO,"[None, None, None, None, 88.4135080639987, 88.4040954289868, 97.5550591759968, None, 98.187588248005, None, None, None, None, 95.6537069060175, None, 98.3193651379933, None, 92.8261513519868, None, 106.028940712004]"
CC1(C)CCOO1,"[86.3728487959787, None, None, None, None, None, None, None, None, None, None, None, None, 98.7523463480059, None, 93.781220050001, None]"
Cc1ccn(C)c(=O)c1C,"[None, None, None, None, 82.2526247020014, None, None, None, None, None, 89.8530137099669, None, None, None, 111.209655016015, 93.7950252480018, None, None, 85.3305563470064, None, None]"
CC(C)CCNN(C)C,"[87.1779428429792, None, 85.4146425530081, 80.345624850965, 63.3715064010169, 61.2505259810214, 63.6256475460173, None, None, None, None, 94.8147273729956, None, None, None, 97.1302355829993, None, 89.3365738030224, None, 77.7063219969941, 92.833053951005, None, None, None, None, None]"
CC[C@H](C)NN(CC)CC,"[89.5135313410393, None, None, None, 57.8695074890325, 59.8461608390001, 83.4869349049883, None, None, 99.7036499920296, None, None, 97.4188897230196, None, None, 100.70264432004, None, None, 77.7828780950505, 90.3543934010209, None, 99.4187609060355, None, None, None, None, None, None, None]"
CCN(CC)NC(C)C,"[81.5793075448822, 63.1292879269863, None, None, 61.8441494949851, 65.0118149270132, 82.5506914769979, None, 99.3064367949981, None, None, 93.7586297260224, None, None, None, None, None, None, 85.3864046480081, 89.3692042710113, None, None, None, None, None, None]"
CCCCCNN(C)C,"[89.2870005920049, 87.4471442039773, 87.6950102589936, 80.591608378986, 64.3096323560025, 61.2668412149802, 63.5641516639585, None, 100.122198495007, None, None, 97.0499144310238, None, 97.2745626530273, None, 97.2707975990011, None, 90.540763574014, None, 78.4800405940024, 92.8387015319908, None, None, None, None, None]"
CCN(N)CC(C)C,"[78.9381221640587, 61.0917662039941, 60.3011048640285, 61.9709063130217, 75.9944774450357, 86.7418240880459, None, 99.0541781770286, None, None, 88.1355215770228, None, 76.2643063150322, None, 89.0221917940314, None, 93.3425912590027, None, None, None, None, None, None]"
C1=CC(=C2OCCO2)C=C1,"[None, None, None, None, None, None, None, None, None, None, None, 114.668484624021, 115.949858001996, None, None, None, None, None, None]"
CC(=O)N1C=CCC=C1,"[88.0464152989981, None, 76.5636281079898, None, None, None, None, None, None, 97.8543809689902, None, None, 109.803407346998, 111.214675088002, 69.2594233479899, None, None, None]"
CC(C)(CC=O)CC=O,"[86.1475730650125, None, 78.3545387939983, 85.06637505796, None, None, None, None, 100.875836803995, None, None, None, None, None, 88.5936031470077, None, 88.2522382510135, None, None, None]"
CCC1(N)CCCC1,"[90.2175964389739, 79.4846825029629, 85.0462947700107, None, None, None, None, None, 99.3258895740203, None, None, 97.5544316669984, None, 99.1790524679987, None, None, None, None, None, None, None, None, None]"
CCC1(N)CCCCCC1,"[89.8059505349787, 77.6184707370018, 83.6475772090108, None, None, None, None, None, None, None, 98.6469248360224, None, None, 97.4483826460165, None, 98.8401976080338, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1NCCC[C@H]1CC,"[None, None, None, None, None, None, None, None, 87.9742517640376, None, 99.3673051680227, None, None, 97.2413046760399, None, None, 93.8678162920321, 90.5244483400195, None, 98.6287270750326, None, 97.3479812060203, None, None, 95.9881692030292, None, 99.3139669030147, None, None]"
Cc1ccc(CC=O)o1,"[112.496048466049, None, None, None, 102.37746584102, 67.9240841960084, None, None, None, 86.5705141310147, None, None, 118.338784765065, 118.358237544051, 75.931099036053, None, None]"
N#Cc1ccn2c1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 118.666344463022, 118.864637307021, 86.3232755850326, None, 96.6276008740199, None, None, None]"
CCCc1ncccc1C,"[88.9901888350408, 77.8820245169785, 97.4709729699951, None, None, None, None, None, 103.212680320016, None, 100.159221526021, None, None, 96.6094031130302, None, 87.0687562770409, None, 105.938579416054, 112.208021835027, 110.153557369042, 90.0017333430195, None, None]"
C=CCCON=O,"[None, 100.379477185035, None, 61.5147072699964, 39.0542776329886, None, 109.509733135026, None, 106.146284895029, 85.3324388740016, None, 95.6612370140342, None]"
CN1C(=O)CC[C@@H]1CN,"[96.4977065110268, None, None, None, None, None, None, 88.9945813980298, None, 91.4318263540115, None, None, 93.6249703090388, None, 96.3935400170401, None, None, 89.8404635300343, None, 100.122826004006, None]"
CCN1C(=O)CC[C@@H]1CN,"[81.5655023469884, 95.8011715210019, None, None, None, None, None, None, 88.7655406130373, None, 99.5110047290166, None, None, 90.444127188044, None, 93.4291875010338, None, 96.2184650060184, None, None, 91.9419911710432, None, 99.8517421160481, None]"
NC[C@H](O)CON,"[None, None, None, None, 57.3430274380063, 55.740369452022, 99.5944634260199, None, 92.8857647070146, None, None, 105.632982533041, 95.7296354950398, None, 83.28675953403, None]"
CO/C=C/CCO,"[64.4207014489718, 101.175786105987, None, None, 74.0542196169763, 97.2387946399749, 97.8907764910053, None, None, 110.09143397802, 107.694349598008, 86.3960666289915, None, 93.413499776002, None, 105.30605034401]"
C1CCN(C2=NCCN2)C1,"[None, None, None, 102.666119981041, None, None, None, None, None, None, None, 97.1158028760357, None, None, None, 88.7096923120356, None, 86.0126586300321, None, 91.0113953240386, None, 88.7906409730453, None, None]"
NC1=NCNCN1,"[109.204763761012, None, None, None, None, None, None, 103.295511508021, None, 84.9540509470296, None, 95.7227328960216, 90.4522848050234, None, 93.5848097330332]"
CN1C[C@H](O)C[C@@H]1C(=O)O,"[81.7518725200529, None, None, None, None, None, None, None, None, None, 91.5585831720482, None, None, 89.9032144300185, None, None, 106.583031159068, 96.9024498160394, None, None, None]"
O=c1c(O)cocc1CO,"[None, None, 118.940565896043, None, None, None, None, 113.863390577021, 85.8049531510214, None, 92.0731405520331, 114.558670549049, 111.310683965045, 79.7701990980624, None, 103.131731659078]"
CC1=CC=CC12CC2,"[108.533329130959, None, None, None, None, None, None, None, None, 81.8572940320008, None, None, 114.463916690003, 114.138239519005, 115.199357238001, None, None, None, None]"
CC1(C)[C@@H](CO)[C@H]1CO,"[93.2534849810137, None, None, None, 94.0861894240158, None, None, 94.0937195319968, None, None, None, None, None, None, None, None, 89.7783401390485, None, 104.367296880026, None, 89.8015579720255, None, 104.423145181028]"
C=C[C@@H]1[C@@H](C(N)=O)C1(C)C,"[None, None, None, None, 98.421021596022, None, None, 93.2553675080446, None, None, 109.266259643035, None, 101.953269757021, None, None, 110.708275325032, None, None, None, None, None, None, None]"
O=C(O)C1=CC=CC=CO1,"[None, 111.168866931011, None, None, None, None, None, None, None, None, 109.569346490019, None, None, None, None, None]"
C=C=C1CC(=C=C)C1,"[None, None, None, None, None, None, None, None, None, None, 80.3889229720341, None, None, None, None, None]"
CC(=O)C1=COCCC1,"[83.5948664530012, None, 101.927541888015, None, None, None, None, None, None, 96.0032294189912, None, None, 107.992416372969, 94.8624180570178, None, 98.4542795730094, None, 86.6558553550133, None]"
NCC12CCN(CC1)CC2,"[None, 83.9832945240193, None, None, None, None, None, None, None, None, None, None, None, 90.9003262310336, None, 96.9721033150419, None, 96.8327963170369, None, None, None, None, None, None, None, None, None]"
NN1CCNC(=O)C1=O,"[79.4784074130144, None, None, None, None, None, None, None, None, 82.2996878769896, None, 91.4920672180021, None, 91.1833327899968, None, 108.21643708601]"
CC(C)n1ccnc1C#N,"[83.5057601749765, None, 85.8131107680008, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 115.93668031303]"
C=C(C)[C@@H]1C[C@@H]1C(=O)OC,"[None, 97.7232315879646, None, None, None, None, None, 97.9277995219832, 91.139407159965, None, 109.78458207701, None, 87.3216424040088, None, None, None, None, None, None, 97.1114103130112, None, None]"
C#CCOCC(=O)OC,"[None, 121.711645640003, 74.708711504036, 81.4807886320239, 90.5928468209895, None, 100.200637120023, None, None, 85.2282723800149, None, 87.5669984230314, None, 98.5032252750285, None, None]"
COCOC(=O)CO,"[84.2085702550212, 88.9732460920123, None, 99.5762656649946, None, 91.3508776930019, 92.35865714699, 97.2042816450264, None, None, 96.4606834799063, None, 82.6686631690211, None, 107.387497696998]"
CN1C(=O)C[C@H](N)C1=O,"[None, None, None, None, None, None, None, None, None, 94.9496418080116, None, None, None, None, None, 99.3051817770369, None]"
C=C(CC)C(=O)C(C)C,"[None, 95.4265486479847, 77.8023308740014, 91.4600642589759, None, None, 78.7310441940108, None, 107.826126487997, None, 85.5426543890059, None, 100.061957631017, None, None, 86.5096457580257, None, None, None, None, None, None]"
C=C(CC)C(OC)=C(C)C,"[None, None, 77.8631992469903, 106.384738315033, None, 56.5423259540304, None, 95.9354584470196, None, 110.107121703016, None, 85.4152700620422, None, 100.675033924038, None, None, 95.1993903900231, None, None, 84.8605521060159, None, None, None, None, None]"
C=C(CCCC)C(=C)OC,"[None, 97.7734323080162, 76.2555211890187, 87.8738503240057, 89.2236221829865, 109.708653487988, None, None, 64.6014240410149, 111.738017594036, None, 86.4299521150129, None, 97.105135223027, None, 97.0549345030111, None, None, None, None, 111.043992640005, None, 97.5538041580357, None, None]"
CO[C@H]1C=C[C@H]1OC,"[None, None, None, None, None, None, None, None, 95.3625427300393, None, None, None, 109.517263243043, 109.521655806032, None, 95.3713278560171, None, None]"
N#CCN1CCC1,"[None, None, 73.2365753900074, None, None, None, None, 79.6804653110036, None, 93.8301657520201, None, 101.064089504019, None, None, None]"
C1CN(/N=N/N2CCC2)C1,"[None, None, 49.4784571409944, None, None, None, None, None, None, None, None, 100.986905897, None, 92.1616193209881, None, None, None, None, None, None, None, None, None]"
C=C=CCCC/C=C/C,"[None, None, None, 76.5077798070238, 74.4194298550173, 99.4432337570094, None, 101.425534688034, None, None, None, 85.91853228002, None, 97.4301848850267, None, 83.577923710044, None, 106.389130878022, 107.115786300042, 86.7926523170246, None, None]"
C#CCCCCCC(=C)C,"[None, 124.836012950997, 78.3827766989983, 89.2556251420484, 87.6121790710243, 75.7365712460091, 96.5359845600372, None, 98.0376135969913, 131.165696234032, 88.4153905910296, None, 98.0683615380563, None, 95.837567043017, None, 95.9530286990466, None, 86.0459166070194, None, 110.443466527023, None, 88.1612494460649, None, None]"
C=C(C)N1CCCCC1,"[None, 95.6053887129968, None, None, None, None, None, None, None, 110.149792315051, None, 90.1987711690214, None, None, 90.7785894850199, None, 98.6431597820319, None, 97.1842013570414, None, None, None, None, None]"
C[C@]1(CO)OC(=O)NC1=O,"[None, None, 96.6897242649344, None, None, None, None, None, None, None, 102.167877835015, None, None, 94.3629208930305, None, 103.841444337998, 122.871282271964]"
CCOC(=O)[C@](C)(O)CO,"[91.0226904861171, None, 102.608389153115, None, None, None, None, None, 98.4203940870593, 101.677793306111, None, None, 96.6081480951404, None, 101.95264224813, None, None, 108.594825013125, 93.6695234481404, None, 104.836673612125]"
CC1(C#CC2CC2)CC1,"[None, 128.309275266003, None, 132.791572052994, None, None, None, None, None, None, 98.6531999260065, None, None, 96.5610849200095, None, None, None, None, None, None, None, None]"
C=C(C#CC1CC1)C1CC1,"[None, 130.408920380017, None, 130.464768680983, None, None, None, None, None, None, None, None, None, 94.0755217710071, None, None, None, None, 95.0669859910007, None, None, None, None]"
CC(=O)Nc1cnnn1C,"[89.2531151059834, None, 78.7530070089553, None, None, None, None, None, 81.5083990279899, None, 96.8497390600298, None, None, 92.163501848019, 116.619410105018, 94.9898023840173, None, None]"
C=CCC/C=C(\C)CO,"[None, 99.6308589479994, 59.3447811479818, 99.3422048080148, None, 98.2610068010336, 94.6220821100182, 81.4337254570001, 108.986390629028, None, 105.918499128033, 84.1464468640354, None, 82.6416802820179, None, 106.227861065037, 87.4371040600383, None, None, 81.0114119000319, None, 102.932183797011]"
C[C@H](O)c1cnc(N)[nH]1,"[None, None, None, None, None, None, 111.961410798007, None, None, 101.261127330021, None, None, None, 104.138883604032, 115.652418735998, 83.8923057189993, None, 77.376252263007]"
N[C@@H]1CCO[C@@H]1O,"[None, None, None, None, None, None, None, 100.403322527011, None, None, 97.9911779310015, None, 93.7492170910105, None, None, None]"
CCc1ncc(OC)o1,"[76.0998989569835, None, None, None, None, 107.906447640008, 47.1234158640191, None, None, 100.963060554989, None, None, 84.5549552230384, None, 116.320088312025, 96.724864769024, None, None]"
COCC1(C(=O)O)CC1,"[88.22086280095, 83.94062391202, None, 105.222591646971, None, 111.247305555991, None, None, None, 96.5711250639128, None, None, 95.4943196200276, None, 112.93530476601, None, None, None, None]"
C=C(C)CC1(O)CCCC1,"[None, 97.7627646550075, 97.9459972830442, 73.3670972620346, 95.1435420890215, None, None, None, None, None, 111.095448378018, None, 87.7408184160206, None, None, 89.0617248610386, None, 102.974854409046, None, None, None, None, None, None, None, None]"
CC(C)(C)CC1CCC1,"[85.4127600259772, None, None, None, 88.2114501660095, None, None, None, None, 99.772675981998, None, None, None, None, None, None, None, None, 96.5253169070285, None, 95.3198721180043, None, None, 98.5873114810302, None, None, None]"
CNCC1CCC1,"[82.7483568119982, None, 81.7499899929863, None, None, None, None, 91.3634278730415, None, None, 93.2283846210057, 90.1102924000308, None, 97.2168318250304, None, None, 98.4655747350165, None, None, None]"
CCNC(=O)N1CCCN1,"[83.5333705709781, 86.9413719500058, 101.087934845959, None, 75.7378262640416, None, None, None, None, None, 101.079777229015, None, None, 91.5159125599776, None, 103.209542775024, 92.4734912940211, None, 97.4452451010244, None, 94.1658830670286, None, 74.5148112230262]"
CN(C)[C@@H]1CCC[C@@H]1N,"[78.786264986014, None, None, None, None, None, None, None, None, 91.8415897310114, None, None, None, None, None, None, 96.3740872380179, None, 94.4175141760354, None, 96.0741379360261, None, None, 101.106760116018, None]"
CN[C@@H]1CCC[C@@H]1N(C)C,"[85.9913233240146, None, None, None, None, None, None, 79.6283820640281, None, None, 90.4027115940415, None, None, 97.0681121920135, None, 96.8911546539966, None, 95.2521011459971, None, 98.5697412290032, None, None, 92.0982409120054, None, None, None, None, None]"
O=NN1CCO[C@H](O)C1,"[None, 50.368264902995, None, None, None, None, None, None, None, 91.0628510620157, None, 96.1939921550446, None, None, 105.336170776041, 89.7337870000183, None]"
O=NN1CCOC(=O)C1,"[None, 42.6580618199857, None, None, None, None, None, None, None, 89.0215642849973, None, 96.4286805210228, None, 79.9484116540048, None]"
CC(C)[C@H](O)C(CO)CO,"[87.5105226130313, None, None, None, None, 89.7588873599906, None, None, None, None, None, None, 100.550159633033, None, None, None, None, 107.419500656025, 97.680560976001, None, None, None, None, None, None]"
CCc1nc[nH]c1CC#N,"[79.2587792629982, 107.408833002909, None, None, None, None, 102.887630657981, None, None, None, 99.7262403160439, None, None, None, None, 115.465421054042, 91.9978394720449, 76.983431629, None]"
Nc1cccc(NO)c1,"[106.003212842998, None, None, None, None, 85.7058067290221, 54.9220977159834, None, None, 93.397812051006, None, 112.753327156006, 110.898410552016, 112.953502527, 80.8106090200038, 69.3353519370122, 113.240901649023]"
N/C=C1/C=CC(=O)OC1=O,"[121.990887145011, None, None, None, None, None, None, None, None, None, 96.9244126310196, None, 109.112519937995, 109.890003589029, 115.539467115998]"
N#Cc1ccc(N)cc1O,"[None, None, None, None, None, 105.508735751033, None, None, 113.645017445001, None, 109.115029974024, 110.084531379038, 95.2859866320185, None, 113.454254709019, None]"
C=Cc1cncn1CC,"[None, 122.903912740024, None, None, None, None, 76.9401335079667, None, None, 110.422758730004, None, 100.946117811996, 114.777671189995, 115.262735647019, 92.272688413993, None, 100.762885183995, None, None]"
CO[C@@H]1CC[C@H]1OC,"[None, None, None, None, None, None, None, None, 95.3474825140416, None, None, None, 100.582790101057, None, None, None, None, None, None, None]"
C/C=C/C(=O)NC(C)C,"[102.485397388962, None, 100.760375148001, None, 98.0244359079889, None, None, None, 85.5413993710091, None, None, 108.393394623991, 109.33277559701, 107.468446358008, None, None, None, None, None, None, None]"
C#CC(=O)NC(C)C,"[None, 118.010597558001, None, None, None, None, None, 131.445565248003, 109.387368880014, None, None, None, None, None, None, None]"
CNCC(C)(C)O,"[82.1522232620409, 86.0929797820076, 79.2412090110068, 84.0203175550328, None, 99.8178566300266, 92.2425679819621, None, None, 92.4923165640449, 91.742443309012, None, None, None, None, None, None, None, 105.505598206041]"
C1=NCCCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.4985833660324, 84.0008647760463, None, 97.0624646110277, None, 96.9972036750498, None, None, None, None, None, None, None, None, None]"
CCC1(CC)C=NCCC1,"[None, 69.9879612970054, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.8578966770092, 82.7521218660244, None, 96.2937660860067, None, 93.9701002590235, None]"
CCC[C@]1(C)C=NCCC1,"[88.1913698779888, 86.6056546349974, None, None, None, None, None, None, None, None, None, None, None, 96.2548605279979, None, 97.0430118320055, None, 99.1840725400217, None, None, 97.2387946400106, 83.3357052360135, None, 96.8735844020052, None, 95.9084755600164, None]"
NCCN1CCOC1,"[86.1802035330371, 74.0291192570396, 75.8865458969872, None, None, None, None, None, 97.6215751300072, None, 88.5239496480052, None, 90.264032105035, None, 91.1532123580372, None, 93.8439709500209, None, 90.5024855250393, None]"
CCC(C)(C)C(C)=C(C)C,"[85.6010127259656, 68.9795543339831, 71.9708897369927, None, 82.4415049109882, 89.0792951129585, None, None, None, 99.6672544700145, None, None, 93.124218127019, None, None, None, None, None, None, None, 84.0504379869924, None, None, 85.2251348350229, None, None, None, None, None]"
CC1=C[C@H](C)C[C@H](CO)C1,"[100.49431133196, None, None, None, None, None, None, 95.3600326939742, None, None, 88.0476703169949, None, None, 108.440457799015, None, 100.836931245986, None, None, 96.9495129909919, None, None, 93.601124966992, None, 103.583538139007, 84.4878117599939, None]"
CC1=C[C@H](C)[C@H](CO)CC1,"[100.65809118101, None, None, None, None, None, 94.8881459259886, None, None, None, 88.3400895110057, None, None, 108.427280110013, None, 99.6214463130232, None, None, None, 92.9591832600076, None, 102.883865604026, 96.7643978360312, None, 84.6440615010275, None]"
CCCCC1(CO)COC1,"[87.969859201013, 87.0731488399941, 87.4264364069939, 90.1837109529881, 87.1553525190006, 94.9214039030116, None, None, None, None, 100.131611130019, None, None, 95.7528533279812, None, 96.4512708450371, None, 96.4694686060268, None, 93.8759739090472, None, 102.900180838021, None, None, None, None]"
CC1=CCCC(C)=C1CO,"[101.084797301003, None, None, None, None, 99.0516681409992, None, 95.6687671220152, 79.655992459994, None, 86.5799267660266, None, None, 109.42752945602, 75.6688002740019, None, 75.4184241830276, None, 80.2816189330196, None, None, 82.4201696050064, None, 102.951009066999]"
CC(=O)[C@@H]1OOC1(C)C,"[87.386275831024, None, None, None, None, None, 88.1731721170348, None, None, 93.8464809860146, None, None, None, None, None, None, None, None, None]"
NC(=O)N1CCCCCC1,"[97.0436393410039, None, 92.2457055269898, None, None, None, None, None, None, None, 106.660214766016, None, 89.298295754012, None, 95.5470303760015, None, 96.6156782030143, None, None, None, None, None, None, None]"
C/C=N\N(C(C)C)C(C)C,"[87.8493774730319, None, 50.6782543489971, 62.4534607340162, 77.8481390310284, None, None, None, None, 80.8721049020269, None, None, 93.5666119720078, 86.7700619930103, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1O[C@@H]1CCO,"[87.4898148160123, None, None, None, None, 85.1586188810125, 96.757495237013, None, 100.25836794802, None, None, 95.5470303760372, None, None, None, 96.648308671039, None, 92.7495952540374, None, 106.116791972032]"
NCCOC(=O)CO,"[88.0796732760211, 82.6711732050148, None, 103.244055769973, None, 91.1406621779976, 92.4847864559926, 103.550907671018, None, 89.8931742860082, None, 98.4467494649927, None, 82.6862334210124, None, 107.514882023998]"
CCOc1ccc(C=O)o1,"[90.2320291460088, 51.1614362789543, 110.248938736979, None, None, None, None, None, None, None, 101.825885429986, None, None, None, None, 118.284818990987, 118.846439545996, 89.0203092669648]"
OO[C@@H]1CCCC[C@@H]1O,"[42.023650221018, None, None, None, None, None, None, None, None, None, None, 97.1465508170295, None, 97.6567156340255, None, 96.6025005140119, None, 98.915498688022, None, None, 101.947622176036]"
C=CC[C@H](C)C(C)(C)O,"[None, 97.9667050800276, None, None, None, 83.775589044973, None, 95.6323716000001, 108.864026374016, None, 104.994178371013, 82.366203831, None, None, 98.9073410710069, None, None, None, None, None, None, None, None, 103.407208110025]"
C1=CN=CCC1,"[None, None, None, None, None, None, 110.088923942009, 108.712796705005, None, 77.8268037250109, None, 76.4770318660123, None]"
CN1CC=CC/C1=C\N=O,"[55.2578150309918, None, None, None, None, None, None, 62.5180941609957, None, None, 91.9909368730267, None, None, 75.3989714040054, None, 110.868917629019, 109.573111544009, None, None, None]"
C1=CCCN=C1,"[None, None, None, None, None, None, 110.946728745001, 107.99116135499, 76.7292904839996, None, 75.7378262639881, None, 100.767277747002]"
C1=CCN=CC1,"[None, None, None, None, None, None, 108.140508497006, 108.439202781001, 75.9028611309995, None, 98.6211969669982, 76.8899327880042, None]"
CN1CCC2(CC1)CO2,"[82.5199435360042, None, None, None, None, None, None, None, None, None, 91.9313235179988, None, None, None, None, None, None, None, None, None, None, 102.798524379992, None]"
C=CC[C@H](CC(C)=O)OC,"[None, 99.3873854559721, None, None, 83.6350270290068, 85.119713322968, None, None, 86.3063328419683, 109.457649888015, None, 106.178287854019, 84.3001865690039, None, None, 91.0314756119879, None, 94.5819215340126, None, None, 94.6195720739889, None, None]"
CCC1=CNCCC1,"[73.09601337397, 100.991298459953, None, None, None, None, None, None, 99.7074150459844, None, None, 83.060856293994, None, 109.745676519001, 82.771574645011, 88.6889845150166, None, 98.5816639000088, None, 81.4010949890111, None]"
C[C@H](O)C1=CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.293508452003, None, None, None, 103.335044574993, 106.021410603988, 81.1576214969838, None, 97.2413046760042, None, 90.8808734520114, None]"
O/N=C\[C@@H]1CO1,"[63.3708788919828, None, None, None, None, None, 81.7004167820045, 106.842819885018, None, 103.513257131006, None]"
C/N=C(\N)c1ccncc1,"[80.9907041029772, None, 97.0800348630191, None, None, None, None, None, None, None, 83.9236811689914, None, None, None, None, None, 106.086671540001, None, None]"
C#CN=C=O,"[None, 124.405541777032, None, None, 130.737107587008]"
CCN(CC)CCN(C)N,"[80.639299063044, 72.099529081989, None, None, 74.0222166579857, 68.0953941530039, 59.805372753996, 61.1419669239744, 60.4943776360043, 99.209800409028, None, None, 90.4654624939901, None, None, None, None, None, None, 86.6834657510149, None, 87.1735502799904, None, 88.8339390940073, None, None, 75.8099897990021, None]"
C=C[C@H](C)N1CCC1,"[None, None, None, None, None, None, None, None, 109.426274438023, None, 107.355494738008, None, 100.589692700004, None, None, 93.5000960180331, None, 100.848226408029, None, None, None]"
C[C@@H]1C(=O)NCCCN1C,"[None, None, None, None, None, None, None, None, 80.7447205749918, None, 100.277820727007, None, None, None, 110.346202631983, 93.5703770259983, None, 98.9123611429943, None, 94.8668106200067, None, 90.3474908020026, None, None]"
CC(C)(C#N)CN,"[80.2376933029879, None, None, None, 71.5372810180174, 88.9318304980098, None, None, None, None, None, None, 92.490434037014, None, 98.2145711350439, None]"
CC1(C)CNCCNC1,"[84.8605521060516, None, None, None, None, None, None, None, None, 100.802418251038, None, None, None, None, None, 89.5787922770172, None, 93.1737913380365, 86.9915726700218, None, None, None, None, None, None]"
C[C@@H]1CCNCCN1C,"[None, None, None, None, None, None, None, 76.0635034350041, None, 98.3601532229973, None, None, None, 94.7915095400185, None, 87.5638608780037, None, 91.3508776930019, 87.6786950249991, None, 87.4013360470216, None, 89.9151371010241, None, None]"
CN[C@H](C)CC#N,"[83.0257157900114, None, None, None, None, None, 91.8359421500256, None, None, 93.8891515980139, None, 101.337055919008, None, None, 92.1377739790126, None]"
CC(C)[C@H](O)C=O,"[88.5352448101194, None, None, None, None, None, None, None, None, 95.6675121041254, None, None, None, None, 106.387875860097, 91.03963322911]"
C=C(C)C[C@H](O)C(C)C,"[None, 98.6682601419685, 98.0194158360015, None, None, None, 88.4323333339868, None, 110.384480680994, None, 88.4091155010098, None, None, 87.3467427640168, None, None, 104.209792120996, 96.2190925150169, None, None, None, None, None, None]"
O=NOC1CCCC1,"[None, 39.0084694759973, 60.0356685569853, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC(=O)[C@H](O)C(=O)O,"[79.9013484790166, 81.09863565099, None, None, None, None, None, 111.62130092001, 102.280829455015, None, 69.7928059979987, None, None, 106.342067703034, None]"
CCc1nc(N)n(C)n1,"[None, None, None, None, 113.832015127029, None, 78.015056425035, None, None, 101.284345163034, None, None, 88.4430009869242, None, None, None, 93.2283846210414, None, None]"
C[C@H]1CN(N=O)C[C@@H](C)N1,"[None, None, None, 52.5532512410073, None, None, None, None, None, None, 101.02769398204, None, None, None, 90.6687754100118, None, 90.6756780090301, None, None, 100.981258316014, None, None, 95.8199967910257]"
CC(=O)OCOC(C)C,"[94.3685684740162, None, 97.4408525379641, 93.8402058959948, 89.0510572080298, 84.967228636032, 86.8817585950137, None, 97.2751901620257, None, None, 95.916005668033, None, 96.4111102690314, None, None, None, None, None, None]"
C=CCO/C(C)=C/C(C)=O,"[None, 95.7252429319796, 52.2162789079663, 96.7480826019654, 97.7056613359733, None, 101.239164514969, 84.9314606229796, None, 109.859255648, None, 107.666111693008, None, None, 90.5269583760132, None, None, 105.486772936018, 95.0255703969983, None, None]"
C/C=C(\O)C(=O)O,"[107.12645395298, None, None, 106.332655067986, None, 112.302148185003, 80.57592065399, None, None, 111.262993281023, 84.8831424299946, None]"
COCCOCO,"[85.844486217993, 87.7615262130396, 85.6129353970069, None, 91.6545920490198, 101.609394824998, 97.9428597380165, None, None, 97.7251141150312, None, 94.6409073800064, None, 93.9531575160306, None, 105.798017400016]"
CC1=CC[C@H](C)[C@H](C=O)C1,"[101.17829614198, None, None, None, None, None, None, None, None, None, 88.3708374520351, None, None, 108.366411737024, 83.6318894840147, None, None, 100.410225126029, None, None, None, 86.3559060530215, 84.8674547050342, None]"
CCCN(N=O)C(C)=O,"[90.717721112031, 82.9202942780279, 78.4825506300318, 50.6148759400145, None, 75.8639555730085, None, None, 99.8479770620576, None, None, 97.5870621350587, None, 94.587569115034, None, 96.9476304640323, None, None]"
CO[C@H](C)C1CCCCC1,"[84.115698923006, None, None, None, None, None, None, None, None, None, 94.4846576390442, None, None, None, 99.5699905750461, None, None, 93.6055175300523, None, None, None, None, 97.6222026390413, None, None, None, None, None]"
Cc1c(N)n(C)[nH]c1=O,"[112.643513080997, None, 113.028176098025, None, None, None, None, None, None, 88.7900134640112, None, None, None, None, None, None, None, 80.9166580410214]"
C[C@@H]1CC(=O)ON1,"[None, None, None, None, None, None, None, 100.189969467015, None, None, None, 94.3390755510194, None, 81.5711499280098]"
Nc1cccc2ccoc12,"[107.782200858036, None, None, None, None, None, None, None, None, None, None, 91.0208079590148, None, 112.274537789037, 111.012617190013, 112.942207365028, 118.492524470033, 117.248801632034]"
C[C@H](O)C1C(C)(C)C1(C)C,"[None, None, None, None, None, None, None, None, None, None, 101.702893666011, None, None, None, 104.335921429998, 104.000831623988, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C[C@H](C)OC(C)=O,"[None, 98.5647211570159, 97.6836985209931, None, None, None, 101.755604422021, 93.5214313239792, None, 110.365655411006, None, 87.4873047800186, None, None, 87.4025910650185, None, None, 100.982513334011, None, None, 97.3097031570099, None, None]"
CCc1cncc(OC)n1,"[79.1608878589956, 99.5254374359802, None, None, None, None, 104.771412676005, 76.5178199510342, None, None, 100.740294860016, None, None, 86.0584667870234, None, 108.405317295033, 107.347964630027, 97.5330963610523, None, None]"
CC(=O)c1ccnc(C)n1,"[None, None, 91.6552195580539, None, None, None, None, 102.622821860043, None, None, None, None, None, 115.59343289004, 105.430924635016, 92.2657858150461, None, None]"
CC(C)NCC(N)=O,"[82.6824683669149, None, 81.3615619220039, None, 80.4755192139938, 103.976358773014, None, None, None, None, None, None, None, None, 92.8587818200114, 83.13929491901, None, 114.245543558019, None]"
CN(N)c1ccnc(N)n1,"[60.7491462899674, None, None, None, None, None, None, 111.508976809008, None, None, 91.2511037620041, None, None, 80.811864037965, None, 113.286082297016, 105.272164858024, 105.242671934992, None]"
OCCN1CCC1,"[97.5594517390214, 81.7386948310149, 84.3202668569889, None, None, None, None, 105.439082252031, 92.3894050880194, None, 92.0605903720292, None, 93.6048900210182, None, 100.807438323025, None, None, None]"
O=C1COO1,"[None, None, None, None, None, 90.8827559790423, None]"
CC(=O)n1cc[nH]c1=O,"[None, None, 79.115707210967, None, None, None, None, None, None, 96.2435653660264, None, None, 121.431776626031, None, 88.8596669630137]"
CC(CO)(CO)NC(N)=O,"[83.5584709309861, 81.9319676029549, None, None, None, None, 97.9767452240379, 99.1884651029749, None, None, None, None, None, None, None, None, None, None, 104.187201796981, 108.901049404994, None]"
CC(C)(CO)NC(N)=O,"[83.9130135159827, None, None, None, None, 95.7999165030051, 100.547022088041, None, None, None, None, None, None, None, 97.4270473400347, None, 104.728114555043, 102.762756367046, 107.743295300028, None]"
CO[C@H](C)CCCC(C)=O,"[83.6067891240068, None, None, None, 88.6055258180133, 83.5227029180051, 84.2110802909792, 85.0393921710281, None, 94.4037089780345, None, None, None, 98.8878882920204, None, None, 95.8727075470353, None, 95.142914580023, None, 90.0092634510361, None, 95.0870662790214, None, None]"
CCn1cc(C=O)c(C)n1,"[84.7727008460237, 97.7345267499717, None, None, 108.682048764012, None, None, 109.779562005023, None, None, 101.754976912987, None, None, 91.1877253530214, None, 117.745788759992, 88.8427242200208, 92.4408608260322, None, None]"
CO/C(C)=C/CO,"[None, 98.8696905310307, 101.564214177041, None, 103.131104150008, None, 99.4846493510118, None, None, 90.9078563390146, None, None, 112.784702606033, None, None, 103.473724064035]"
CO/N=C/c1cnccn1,"[63.9977603829695, 55.436655096004, None, 111.274288442994, None, None, None, None, None, None, None, None, None, 105.94799205103, 107.320981743024, 107.33666946802, 107.022287459029]"
C=CC[C@H](O)C(=O)O,"[None, 102.769658966029, None, None, None, None, 112.130210719009, 109.704888434033, None, 106.56357838001, 87.8876555220066, None, None, 106.889883060006, None]"
CC(C)OCCOC(N)=O,"[86.0214437560456, None, None, 86.0490541519758, None, 93.3595340019956, 101.132487984989, 107.531197258028, None, None, None, None, 93.3620440380606, None, None, None, 94.4237892660195, None, 98.8640429500092, None, 113.815699892999, None]"
CCC[C@H](C)CC[C@H](C)N,"[88.1179513249958, 86.7041735479626, None, None, None, 87.5036200139774, None, None, None, 100.10713827901, None, None, 96.1030033499889, None, 96.491431421007, None, None, 99.3020442320092, None, None, 95.7246154230169, None, 96.6671339409914, None, None, 100.604752916002, None, None, 98.7774467080139, None]"
CC(C)COC(=O)NCO,"[None, None, None, 95.8068191020233, 101.910599145022, None, None, None, None, None, None, None, 95.8940428530171, None, None, None, 96.9080973970251, None, None, 95.8143492100043, None, 105.541366219129]"
CCCC(=O)n1cncn1,"[89.7306494550262, None, 95.0632209369746, None, 101.328270792994, None, None, None, None, None, 100.342454154022, None, None, 97.8951690539942, None, 90.6493226310253, None, 117.948474167016, 116.746166923019]"
C1=C[C@@H]2C=C[C@H](C1)OO2,"[None, None, None, None, None, None, None, None, None, None, 107.063075543997, 108.231497302008, None, 110.117161846991, 109.699240853012, None, 84.6980272749982, None]"
O=C1CCC[C@H](O)CC1,"[None, None, None, None, None, None, None, None, None, 89.7689275040009, None, 95.7446957110018, None, 98.5816639000088, None, None, 104.157708873985, 97.1672586140129, None, 90.1893585340095, None]"
C=C1C[C@H](CC)OC1=O,"[None, None, None, None, 91.4186486650448, None, None, None, None, 110.608501394035, None, 82.4502900370374, None, None, 98.3758409480291, None, 100.187459431021, None, None]"
C#CCOC1CCCCC1,"[None, 117.219936218, 71.1908960500002, 86.4788978169964, None, None, None, None, None, None, 131.651388200019, 80.682597184006, None, 93.6174402010222, None, None, None, None, 97.7558620560249, None, None, None, None, None]"
C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 99.6747845780312, None, None, None, None, None, None, 105.659965420044, None, 102.213685992042]"
CC(=O)/C=C/C=C/C=O,"[None, None, 95.7829737599765, None, 115.775410499938, None, 97.6435379449875, None, 94.2342815479986, None, None, None, None, None, 112.22872963201, 89.6791937170134]"
C=C[C@H](O)C#CCCCC,"[None, None, None, None, None, 124.819697716967, 78.1324006079884, 89.0447821179743, 89.6120502539689, 110.829384562012, None, 108.072737525016, None, 106.939456271024, 88.048297826029, None, 98.6877129210264, None, None, None, 100.14165127403, None, None]"
N#Cc1cccc(O)c1O,"[None, None, None, None, None, None, 113.370796012016, None, 115.374432248987, None, 113.69019809303, 112.682418639042, 112.103227832042, 81.5516971490233, 80.7428380480323]"
CCN(CCO)CC(=O)O,"[82.0455467320962, 78.3005730201345, 79.3441204871394, 81.0346297331516, 95.410860923167, 72.4208136901409, 85.4855510701144, None, 110.927275966157, 99.4469988111069, None, None, 90.6361449421656, None, 89.719354293126, None, 93.2321496751745, None, 105.027436348143, 88.1844672791489, None, None]"
C=C1OC(=O)[C@@H]2C[C@]12CC,"[None, None, None, None, None, None, None, None, 87.6322593589737, None, None, 113.027548589027, None, None, 109.297635093027, None, 95.3236371719948, None, 99.9866565509928, None, None]"
C=C1OC(=O)[C@]2(CC)C[C@H]12,"[None, None, None, None, None, None, 87.8016867890453, None, None, None, None, 113.694590656019, None, 97.3875142730275, None, 100.865169151022, None, None, 108.474343285037, None, None]"
C/C=C/N=C/C(C)(C)C,"[104.445107996044, None, 90.7685493410096, None, 87.9478963860328, 68.6199916770349, None, None, 82.208699072041, None, None, 108.245302500044, None, 96.9539055540165, 100.735274788029, None, None, None, None, None, None, None, None]"
C=CC/N=C/C(C)(C)C,"[None, 87.8029418070064, 60.8470376940056, None, 86.9802775079789, 74.1088128999811, None, None, 109.518518261004, None, 106.582403649998, 74.8084854349981, None, 96.1682642860025, 100.779827927023, None, None, None, None, None, None, None, None]"
C=C(C)C#C[C@H](C)O,"[None, 90.6028869650355, 133.752288332029, None, None, None, None, 111.285583605037, None, 89.1978943140158, None, None, None, None, None, None, 105.16297829205]"
C/C=C/[C@H](C#N)OC(C)=O,"[103.262881039997, None, None, None, None, None, 101.90934412699, 96.3596545310187, None, 87.7000303310166, None, None, 106.67653000001, 110.749063410001, None, 97.4057120340172, None, None]"
CC(C)/C=C/C(C)(C)O,"[74.2029392500288, None, 96.7474550930383, None, 94.6917356090207, None, None, 82.5739093100106, None, None, None, 81.7568925920402, None, None, None, 105.457280013021, 107.586418050031, None, None, None, None, None, None, 104.760117514033]"
CC(C)c1cccnn1,"[77.7201271949592, None, 98.1926083199923, None, None, None, None, None, None, None, None, None, 85.3474990899993, None, None, None, 110.545122985016, 110.669997276022, 108.106623011002]"
CC1=CCC[C@H](C)[C@@H]1C=O,"[101.569234249028, None, None, None, None, None, None, None, None, None, 88.14681673903, None, None, 108.053912255028, 82.2965503320332, None, 95.7622659630288, None, None, 99.569363066012, None, None, None, 85.8250334390421]"
CC(C)CC(C)(C)CC=O,"[84.2179828899975, None, 82.7973025139817, 80.368215175015, 82.0072686830145, None, 74.6817286169971, 81.5341268969963, None, None, None, None, 91.1858428259905, None, None, None, 94.7965296120058, None, None, None, None, None, None, None, 86.7976723890119, None, 86.5843193290156]"
CCc1cnc(OC)cn1,"[79.3572981759991, 100.50811652996, None, None, None, 104.894404440015, 75.0739217420413, None, None, None, 100.592830245032, None, None, 86.7223713090237, None, 106.897413168023, 97.4722279879919, None, None, 106.653312166997]"
CC/C=C/CCCCC#N,"[75.5282382580001, 99.8354268819823, None, 99.5248099270174, 75.1617730019979, 90.5796691320228, 83.2528740479729, None, None, 100.825008575016, None, None, 83.4963475400003, None, 106.38599333303, 106.461294413018, 83.1662778060132, None, 97.5770219910127, None, 97.7677847270305, None, 90.839457858009, None]"
C[C@](O)(C=O)CCC=O,"[None, None, None, None, None, 84.450161219982, 85.6788238420188, None, 101.031459035995, None, None, 110.302904511021, 90.7886296289946, 98.3080699760218, None, 89.1696564090158, None, 90.6988958420071]"
O=c1cc[nH]c2nc[nH]c12,"[None, None, None, None, None, None, None, None, None, None, None, 115.016752118998, 111.735507558007, 92.6937469530001, 116.151915899986, 98.0984819700159]"
CCCOCC(C)=O,"[90.2677971589898, 85.8112282409699, 85.3267912929802, 79.3152550729626, 79.0466812209986, 84.4934593410153, None, 99.3930330369935, None, None, 97.9422322289824, None, 93.8383233689995, None, 81.5975053060146, None, 93.8226356440035, None, None]"
CCNC[C@H](O)CC,"[83.2685617730046, 82.843110670973, 86.2053038930094, None, None, None, 90.2527369429922, 100.418382743009, None, None, 90.9900600180211, None, 93.0890776230007, 92.3994452320297, None, None, 105.052536708008, 98.7046556640193, None, 100.225109970997, None, None]"
N#CCOC1CCCC1,"[None, None, 75.1824807989813, 86.9043489189923, None, None, None, None, None, 83.8672053589913, None, 94.3786086180266, None, None, None, None, None, None, None, None]"
N#CCOC1CCCCC1,"[None, None, 76.0151852419834, 89.7306494549905, None, None, None, None, None, None, 83.9494090379978, None, 96.9777508959919, None, None, None, None, 97.7433118760209, None, None, None, None, None]"
C=C1CCCNC1=O,"[None, None, None, None, None, None, None, None, 110.894017989027, None, 84.2198654170284, None, 98.8100771760385, None, 89.5700071510394, None, 109.24994440904]"
CCO[C@H](CC=O)C(C)C,"[86.9583146929987, 85.9957158870035, None, None, 82.4622127080073, None, None, 86.5560814240155, None, 101.31823064902, None, None, 93.152456032019, None, None, 87.6855976240173, None, 87.8449849100073, 93.1361407980246, None, None, None, None, None, None]"
CC1=C(C=O)CCC[C@@H]1C,"[97.0097538549825, None, 95.6386466900199, None, None, None, None, None, None, None, 85.4322128050351, None, None, 86.7066835840276, 85.0456672610479, None, 95.9875416940308, None, 97.1107828040484, None, None, 99.5078671840246, None, None]"
CCCC[C@H](O)C(C)=O,"[89.249977561027, 88.2516107420151, 89.216719584004, None, None, None, 88.6908670420118, None, 99.6214463130232, None, None, 97.0210490170253, None, 96.4161303410188, None, 97.9058367070386, None, None, 105.828137832047, 95.0720060630237, None, None]"
CC(C)CC(=O)CO,"[88.4932017069758, None, 81.3126162199848, 87.7659187759929, None, 82.8920563729921, 91.7317756560033, None, None, None, None, None, None, None, 90.1661407010324, None, 78.6049148850082, None, 105.671888091014]"
CCCC(=O)COC(C)=O,"[89.526709030006, 83.0614838029567, 86.9012113740002, None, 82.4703703250224, 87.0380083360115, 100.337434082035, 97.0260690890483, None, 100.137258711041, None, None, 97.5167811270221, None, 90.1316277060126, None, 88.1035186180323, None, 97.5042309470181, None, None]"
NCN1CCCCCC1=O,"[82.8393456170182, 88.091595946991, None, None, None, None, None, None, None, None, 100.604125407003, None, 91.7474633809993, None, 93.0884501140023, None, 98.2792045620234, None, 97.1929864830192, None, 96.5278269430221, None, 94.125722491023, None]"
C[C@@H]1CCC(=O)N1CO,"[None, None, None, None, None, None, 97.5657268290056, 91.8171168800018, None, None, None, None, None, 96.116181039027, None, 92.6717841380198, None, 92.7219848580001, None, 104.262502877005]"
C[C@H](C#N)N1CCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 101.913109181016, None, None, None, 92.206172460054, None, 96.7167071520446, None, 93.8778564360424, None]"
OCCc1ccncn1,"[98.0777741730326, 80.1994152540131, 101.738661679028, None, None, None, None, None, None, 105.167370855039, 92.8776070900352, None, 91.1940004430412, None, 113.44986214603, 105.80680252603, 107.117668827038]"
COCCCNCCCN,"[83.4530494189312, 85.6700387160054, 85.9241798608988, 81.6489610439917, 81.9727556879946, 83.4423817659582, 80.6756945849878, 80.9229331310056, 86.3659461969962, 95.2878691590138, None, None, 93.7303918209867, None, None, None, 90.2928975190334, None, 93.2949005750161, 90.0920946390054, None, 97.6793059580042, None, 90.2922700099637, None, 98.1160522220072, None]"
C[C@@H]1O[C@H](C=O)[C@H](CO)O1,"[None, None, None, None, None, None, None, None, None, None, 103.242800752012, None, None, None, None, 88.717849929015, None, 93.852128567036, None, 105.94799205103]"
C[C@H](CO)n1ccnc1,"[None, None, 95.1058915489738, None, None, None, None, None, None, 100.290998416009, None, None, None, 94.0943470409952, None, 102.873825460016, 118.328744621019, 115.182414495008, 114.237385941004]"
N/C(O)=C\OC=C(O)O,"[107.223090339021, 108.151176149997, None, None, 62.1817493370244, None, 116.262984993026, None, 74.7771099850416, None, 63.6457278340379, 103.257860968045, None, None, None]"
CC/C=C/CCOCC=O,"[75.5790664869787, 99.4005631449744, None, 100.958667992036, 72.8211644320218, 86.7750820649976, 77.9861910110009, 78.9594574700048, None, 100.411480144026, None, None, 83.4693646530327, None, 106.43619405301, 107.212422686012, 85.7064342380205, None, 94.3359380060273, None, 80.1912576370337, None, 87.3831382860319]"
N/C(O)=C\OCC(=O)O,"[106.30504467202, 111.802023512017, None, None, 44.4715628300085, 91.6294916890118, None, 113.872803211997, 79.5292356420287, None, 66.4073949429853, 104.236775008035, 87.0279681920012, None, None]"
Cc1ccc(O)c(N)c1C,"[102.002215458969, None, None, None, 112.460280452996, None, 104.881226751013, None, 102.490417461021, None, 88.7780907930056, None, None, 110.695725144993, 110.742160811018, 75.2113462130154, 82.7445917580078, None, 88.7667956309985, None, None]"
C[C@H](O)C(=O)NCC(=O)O,"[None, None, None, None, 99.4639415540641, 93.6870937000247, 85.7974230430404, None, 110.226975921999, 100.811830886014, None, None, None, 106.927533600054, 110.36440039308, 81.6113105040511, None, None]"
CN1CCC(=O)C1,"[77.5801926879201, None, None, None, None, None, None, 90.9775098380171, None, None, 87.2783442830111, None, 88.3934277760137, None, 72.1867528330184, None]"
C[C@]1(O)CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 101.232889425021, None, None, 105.728991410012, 99.0033499480142, None, 98.1606053610018, None, 89.4457603689964, None, 93.618695219019, None]"
C1=CC2C=CC1C2=C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.288222458015, None, None, None, 97.4948183120062, None, None, None]"
CCC[C@@H]1CCC[C@H](C)N1,"[87.9303261340058, 87.6360244129998, None, None, None, None, None, None, None, None, 100.379477185, None, None, 95.8281544080051, None, 97.4653253890094, None, None, 98.6550824530018, None, 97.4138696510323, None, 98.890398328014, None, None, 100.776062872997, None, None, 94.0196734700054]"
CON/C(C)=C\C(C)=O,"[52.7302087789886, None, 88.1424241759697, 106.088554067032, None, 106.447489214982, 86.7851222089723, None, 97.1572184700025, None, None, 80.7346804310172, 90.8200050790224, None, None, 113.559048712004, 94.6509475240167, None, None]"
CCc1nnccc1C,"[80.0883461610082, 99.0937112439644, None, None, None, None, None, 103.247193314965, None, 99.581913246016, None, None, 87.1057793080188, None, 107.840559194996, 110.836287160995, 90.5909642939943, None, None]"
CCc1ccc(OC)nn1,"[80.0814435620256, 100.214442318024, None, None, None, 105.736521518065, 77.0173171150572, None, None, None, 100.016776983059, None, None, 87.1095443620449, None, 110.533200314046, 112.331641108071, 97.8983065990576, None, None]"
Cc1ccnnc1C,"[103.864662171011, None, None, None, None, None, 101.657713018019, None, 90.7227411840183, None, None, 110.927275966014, 107.789103457019, 91.8221369520248, None, None]"
CCOc1cnc(CO)o1,"[89.6584859199944, None, 109.220451486043, None, None, None, None, 81.1927620010377, None, None, 101.736151643035, None, None, 94.9465042630552, None, 117.094434417925, None, None, 105.538228673923]"
CC1=CC(C)(C)CC(=O)O1,"[106.421133837013, None, None, 72.1089417170365, None, None, None, None, None, None, 89.3221410960231, None, None, 112.766504845044, None, None, None, None, None, None, 92.3072014090486, None]"
CC(=O)[C@H](C)CCC=O,"[84.6290012849942, None, None, None, None, 82.6843508940172, 85.2169772179364, None, 94.4702249320449, None, None, None, 99.9176305610244, None, None, 97.076897318027, None, 88.2880062640302, None, 88.9136327370201]"
C[C@@H]1CN=C(N)O1,"[None, None, None, None, 115.272148282031, None, None, None, None, None, None, 87.8562800720144, None, 99.9025703450268, None]"
COC(OC)/C(C)=N/O,"[None, 74.8517835559958, None, None, 93.9424898629862, 102.88637564002, None, 63.5591315920069, None, None, None, 83.5233304270035, None, None, None, 89.792772846012, None, None, None]"
COC(C)(OC)/C(C)=N/O,"[None, None, 75.0143083869421, None, None, 90.8545180739709, None, None, 62.0826029149894, None, None, None, 101.296895342859, None, None, None, None, None, 87.5488006619703, None, None, 82.3649488130032]"
CC(C)C(=O)n1cncn1,"[79.7520013369657, None, 92.4741188029839, None, 100.339316608994, None, None, None, None, None, None, None, None, 88.7736982300167, None, None, None, 117.922746298009, 116.697848729998]"
CCC(=O)n1cncn1,"[None, 94.9402291729641, None, 101.464440246007, None, None, None, None, None, 100.750962513025, None, None, 90.0651117520022, None, 117.957259293029, 116.757462085026]"
C[C@]1(N)CC[C@]1(C)O,"[None, None, None, None, None, None, None, None, 100.33115899205, None, None, 97.5732569370222, None, 98.3532506240504, None, 100.424657833028, None, 99.8875101290291, None, None, None]"
O=C1N[C@@H]2CC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, 105.710793649023, None, 99.8153465939973, None, 99.2518435119932, None, None]"
C=C[C@H](C)CCC=O,"[None, None, None, None, 83.289269569988, 84.6942622209721, None, 109.534205986, None, 105.895281295021, None, 100.806183304993, None, None, 98.3532506240148, None, 88.9895613260068, None, 88.7228700010024]"
C[C@]1(O)CC[C@@H]1N,"[None, None, None, None, None, None, None, 100.302293578016, None, None, None, 100.521921728033, None, 98.2829696160139, None, None, 97.3605313860242, None]"
C=CCCC1OCCCO1,"[None, 99.1257142030263, 77.0035119170207, None, None, None, None, None, None, None, 109.490907865038, None, 105.203766377054, 84.5348749350535, None, 99.7871086890686, None, 93.9324497190472, None, None, 100.073880302058, None, None, None]"
CC(C)(C=O)C(=O)O,"[74.5461866730183, None, 70.6211178780119, None, 76.762548460987, None, 109.901926259999, None, None, None, None, None, None, 89.8680739260002, 112.278302842992]"
NNC(=O)c1ncc[nH]1,"[None, 89.9546701679956, None, 113.602974342001, None, None, None, None, None, 83.065876366017, None, 85.6110528700116, 116.144385792005, 119.534189410007, 103.896665130002]"
CCN1C[C@H](O)CC1=O,"[82.8067151490293, 96.8014208669734, None, None, None, None, None, None, None, 100.513764111017, None, None, 92.3599121650225, None, 91.2084331500405, None, None, 104.480248500026, 95.9862866760339, None]"
CCC(=O)OCCN1CC1,"[86.7455891420364, 94.1043871850055, None, 101.351488625971, 95.4096059050274, 84.5788005650139, 79.9515491989969, None, None, None, 100.549532124034, None, None, 91.8108417900177, None, 97.0668571740166, None, 93.4837807840386, None, 105.066341906009, None, None, None]"
O=C1/C=C/C=C\C/C=C/C1,"[None, None, None, None, None, None, None, None, None, None, 104.267522949028, 102.977991954038, 93.8289107340233, 109.363523538039, 81.1940170190346, None, 110.937943619023, 110.146027261025, 89.0711374960148, None]"
C#C/C=C\OC(C)C,"[None, 137.822939214989, None, 103.658839218996, 62.3361165509914, None, None, 122.902030212993, 103.194482559027, 107.044877783007, 94.7620166170216, None, None, None, None, None, None]"
CC1(C)C[C@@H]1CC(=O)O,"[95.9480086269522, None, None, None, None, 92.0712580249666, None, 112.192334109995, None, None, None, None, None, None, None, 107.428285782002, None, None, 89.1263582880181, None, None]"
CCOC(O)=C(C)C,"[88.7529904330333, 43.8057757809773, 100.527569308983, 110.604108830939, None, 101.486403060987, None, 101.309445523006, None, None, 94.5053654360276, None, 62.2539128720206, 86.6081646710267, None, None, None, None, None]"
C#CCCCCOC(C)=O,"[None, 124.763221907003, 78.0665121630121, 89.9791430190409, 88.3482471280208, 93.8966817059949, 102.455904466001, 94.8159823910281, None, 131.596794917014, 88.5848180210299, None, 98.2346514230288, None, 98.3187376290306, None, 95.8582748400361, None, 97.256992401036, None, None]"
CCCc1ncc(CO)[nH]1,"[89.4250525719773, 77.26204562501, None, None, None, None, 108.396532168948, 82.7075687269942, None, None, 99.5806582280191, None, None, 96.8961747260195, None, 87.8249046220223, None, 116.607487434013, 83.7203682530054, None, 103.943728305025, 90.9222890459782]"
COCc1ncc(C=O)[nH]1,"[88.8860223410541, 74.1433258950367, 106.616916645018, None, None, None, 110.661212150009, None, None, None, 96.4970790020284, None, None, 82.3862841190207, None, 115.208769873048, None, 101.677793306003]"
Cc1nc(C=O)c(C)[nH]1,"[110.206895634014, None, None, 107.016012368938, None, None, 114.307666949005, None, None, 89.9314523350186, None, None, 90.9417418250361, 86.184596096026, None, None, 92.9146301210131]"
COCc1ncc(CO)[nH]1,"[86.960197219994, 74.3905644410188, None, None, None, None, 108.245930009007, 82.6328951560044, None, None, None, None, None, 83.7956693330293, None, 115.511856719997, None, None, 104.074250177017, 93.5923398410142]"
COC(=N)C(C)(C)C,"[None, 102.182310541978, None, 96.5893228249739, 79.5976341229987, None, None, 99.8850000929998, None, None, 96.6357584909993, 100.94862784799, None, None, None, None, None, None, None, None]"
N=C(N)C1CCCC1,"[None, 98.3833710560101, 90.6844631350079, None, None, None, None, None, 94.5580761920372, 101.543506380022, None, 85.4265652240137, None, None, None, None, None, None, None, None]"
C=C1CCC(=C)CC(=C)C1,"[None, None, None, None, None, None, None, None, None, None, 110.333652452015, None, 85.5119064480122, None, None, None, None, None, 79.113197175009, None, 110.305414547015, None, None, None]"
CCO[C@H](CN)OC,"[87.3473702730509, 83.1079194689822, None, None, 89.8868991960241, None, 81.8510189420166, None, None, None, 93.6958788260381, None, None, 90.9542920050401, None, 99.6314864570335, None, 95.2527286550311, None, None]"
CCCC1(N)CCCCC1,"[87.769056320985, 87.269559156962, 80.3493899049912, 86.1005098900243, None, None, None, None, None, None, 100.345591699014, None, None, 95.8545097860099, None, 96.6577213060152, None, 98.8665529860029, None, None, None, None, None, 97.6391453819985, None, None, None, None, None]"
CCCCC1(N)CCCC1,"[89.5693796420053, 86.5749066940036, 88.6099183810022, 79.4853100119969, 84.7538755760356, None, None, None, None, None, 100.078272865047, None, None, 97.5067409830475, None, 96.2617631270161, None, 97.5851796080278, None, 99.0598257580143, None, None, None, None, None, None, None, None, None]"
CC(=O)[C@]1(C)N=C1C,"[None, None, None, None, None, None, 94.6164345289968, None, 95.2257457680279, None, None, 96.4311905570164, None, None, 91.6627496660349, None, None]"
O=C[C@@H]1C=N1,"[None, None, None, None, None, 89.819128223999, None, 100.533216889986]"
C[C@@H]1CCN(C=O)[C@H](C)C1,"[None, None, None, None, 92.280218521974, None, None, None, None, None, 97.6761684130121, None, None, None, 98.9826421509952, None, 90.8463604570272, None, 88.3425995469994, None, 101.918129253003, None, None, 96.5090016729983, None]"
CC[C@@H]1CCCCN1C=O,"[94.1301150539762, None, None, None, None, None, None, 95.7641484899884, None, None, 99.7971488330076, None, None, 96.4155028320204, None, None, 98.2773220350281, None, 96.9363353020252, None, 98.7862318340273, None, 91.9689740580108, None, 92.5669901350347]"
CC[C@@H]1CCCN(C=O)C1,"[88.8025636439795, None, None, None, None, None, 97.582042063, None, None, None, 99.2769438720012, None, None, 97.758999601017, None, None, 97.9811377869912, None, 98.7925069240115, None, 92.1860921719977, None, 92.8211312799995, 92.1854646629992, None]"
CCC1CCN(C=O)CC1,"[89.1727939540078, 89.3051983529946, None, None, None, 97.3755916019862, None, None, None, None, 99.3133393940163, None, None, 97.0800348630191, None, 95.7948964310178, None, None, None, None, 92.8154836990137, None, None, None, None]"
C[C@@H]1CCN(C=O)C[C@@H]1C,"[None, None, None, None, 97.8669311490298, None, None, None, None, None, 99.8172291210282, None, None, None, 98.0319660160412, None, 92.1377739790483, None, 92.7408101280239, 93.0106389980204, None, None, 99.2236056070289, None, None]"
O=NN1CCC[C@@H]1CO,"[None, 44.4477174879974, None, None, None, None, None, 96.7794580520289, None, 90.8564006010375, None, 96.5359845600372, None, 97.5205461810483, None, None, 95.3813680000274, None, 103.947493359052]"
COC(=O)[C@@H]1C=CC[C@@H]1C,"[None, 99.5561853770096, None, None, None, None, None, None, None, None, 98.1286024020469, None, None, None, 112.857493650028, 112.048007040038, 84.4815366700098, None, None, 99.9176305610244, None, None]"
COC(=O)[C@]1(C)C=CCC1,"[None, 98.6839478670002, None, None, None, None, None, None, None, None, 98.180058140024, None, None, 101.04965679702, None, None, 112.597704924006, 112.322228473024, 84.3930579010191, None, 96.352124423002, None]"
C[C@]1(C(=O)O)C=CCC1,"[None, None, None, 108.538349202982, None, None, None, None, None, 100.378222167003, None, None, None, 113.372678539011, 112.359251504002, 83.6626374250085, None, 95.4378438099918, None]"
CN(C)C1=CCC(=O)N1,"[None, None, 103.037605308959, None, None, None, None, None, None, None, None, None, None, None, None, 116.870413705026, 71.5197107659904, None, 83.8170046390111]"
C=C/C=C/C1CC1,"[None, 114.679779785993, None, None, None, None, None, 110.223838377043, None, None, 107.420128165023, 105.905948948029, None, None, None, None, None]"
OC1C[C@@H]2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 96.5679875190277, None, None, 96.9639456980268, None, 97.4176347050228, None, None, 96.5792826809992, None]"
COC(=O)[C@@H]1[C@@H](C)[C@H]1C,"[92.3956801780035, 100.982513334011, None, None, None, None, None, None, None, 98.0212983629968, None, None, None, None, 97.2256169510082, None, None, None, 97.2030266270295, None, None]"
COC1=CC=NC1,"[61.4337586090224, 108.391512096996, None, None, None, None, None, None, None, None, 120.586522003025, 107.12896398908, 78.3068481100117, None]"
Cc1[nH]ccc1O,"[107.78094584004, None, None, None, None, 113.784951952076, None, 84.9484033660795, None, None, 86.5943594730615, 117.792224425982, 117.948474167087, None]"
COc1cc[nH]c1C,"[None, 103.362654970994, None, None, None, None, 111.827751381024, None, 95.5501679210293, None, None, 117.497295196013, 117.856857853033, 89.4595655670329, 84.7388153600023, None, None]"
C[C@@H]1NC=CC1=O,"[None, None, None, None, None, None, None, 100.994436005017, None, None, None, 89.085570203014, 111.970195924021, 118.396515593026]"
Cc1cc(O)c[nH]1,"[110.37193050099, None, None, 113.469942434015, None, None, None, 85.8287984929969, None, None, 118.043855535024, 77.2281601389885, 112.585782253001, 86.2755849010103]"
COC1=CC=N[C@@H]1C,"[61.1670672840181, 108.907324495014, None, None, None, None, None, None, 98.1907257930327, None, None, 122.255068434022, 106.750576062037, None, 101.748074314004, None, None]"
COc1cc[nH]c1,"[59.7815274120562, 103.116671443045, None, None, None, None, None, 95.7974064670828, None, None, 118.178769970076, 117.873173087063, 89.5267090300774, 119.111875853074]"
C=CC1=CCC[C@@H]1O,"[None, 119.736874816995, None, None, None, None, None, None, 108.978233012013, None, 98.6174319129898, 112.036084368997, 78.6946486719957, None, 95.636764162989, None, None, 103.586675683999]"
CCNC[C@@H]1CCCN1C,"[82.3705963939532, 82.2162291799506, 82.1660284599704, None, None, None, None, None, 77.7075770149552, None, 100.35500433399, None, None, 90.2972900819867, None, 92.6962569889937, 87.0066328859837, None, None, 96.237917785005, None, 96.0791580080135, None, 89.5831848400061, None, 90.8168675339947, None, None]"
C[C@@H]1C=CC=N1,"[None, None, None, None, None, None, 101.767527092991, None, None, None, 114.866149959004, 114.994161795002, 107.646031405006]"
O/N=C1\CC/C=C\CCC1,"[62.3856897620089, None, None, None, None, None, None, None, None, None, 81.6533536070163, 87.5676259320298, None, 86.3100978960302, None, 106.316967343026, 106.305672181019, 88.7768357750088, None, 99.3660501500259, None, 94.6948731540128, None]"
C=C(C)[C@@H]1CCOC1=O,"[None, 99.2499609850337, None, None, None, None, None, None, None, 109.298890111059, None, 88.8960624849931, None, None, None, 96.7587502550455, None, 95.776698670028, None]"
C1#C/C=C\CC/C=C\1,"[None, None, None, None, None, None, None, None, 108.693971435017, 107.573240360993, 83.1687878420069, None, None, None, None, None]"
C1=CC=CN=CC=1,"[None, None, None, None, None, None, None, 96.4456232640156, 79.6039092129829, 100.309823685997, 98.3476030429934, 97.8161029200155]"
CN(C)CC(C)(C)N(C)C,"[76.5240950410183, None, 75.8162648890219, 69.6585190720167, 76.6288890440391, None, 70.1209932049905, 74.8743738799744, None, 90.137275287034, None, None, None, None, None, 91.6414143600531, None, None, None, None, None, None, None, 89.1018854370085, None, None, None, None, None]"
NCCn1oc(=O)[nH]c1=O,"[87.5669984229957, None, 79.4476594720207, None, None, None, None, None, None, None, 99.1119090050255, None, None, None, 94.3622933840321, None, None]"
C=C=C[C@@H]1CCC=CC1=C,"[None, None, None, None, None, None, None, None, None, None, 89.2424474530103, None, None, None, 97.6880910840177, None, 79.8373425609999, None, 108.446732888999, 108.511366316015, 110.509354972, None]"
CCOC(=O)C[C@H](C)NC,"[90.099624747022, 93.4254224469719, 100.590947718001, None, 93.096607730946, None, None, None, 83.3677081949683, 101.478872953006, None, None, 96.0979832780016, None, 92.1873471899945, None, None, 100.360651915012, None, None, 94.827905061998, 91.3973133589916, None, None]"
Cc1c(CO)ccn1C,"[None, None, 105.435317198005, None, None, None, None, 77.8895546249952, None, 86.4657201280296, None, None, 85.7842453540024, None, 104.145786203015, 117.558163569002, 117.81732478599, 92.4195255200147, None, None]"
Cn1ccc(CO)c1,"[81.4305879119723, None, None, None, 104.779570292984, 84.3980779729351, None, None, 92.5663626260007, None, None, 117.726335981006, 117.556281042007, None, None, None, None]"
Cc1cc(C)cc(NO)c1,"[102.265141729983, None, None, None, None, None, 85.4209176429923, 54.0159747199883, None, None, 89.8065780440128, None, None, 111.84343910602, None, None, None, None, 80.2966791490529, None, None]"
C=COC(=O)OC[C@@H]1CO1,"[None, 106.128087134004, 81.1701716770234, None, 104.13135349598, 91.5328553030418, None, None, None, None, 113.497552830017, None, 112.538091569014, 98.6287270750326, None, None, 104.076760213046, None]"
O[C@@H]1CC12CC2,"[None, None, None, None, None, None, None, 91.4418664979862, None, 105.319228033013, None, None, None, None, None]"
C=C1CC(O)C1,"[None, None, None, 97.1314906010318, None, None, 108.195101780028, None, None, None, 93.6896037360183, 100.606635443033, None, None]"
CN1CCOC[C@@H]1CN,"[80.08144356199, None, None, None, None, None, None, 86.707311093026, None, 93.8747188910147, None, None, 93.6325004170198, None, 95.6549619240144, None, 96.9702207880109, None, None, 88.2334129810254, None, 100.383869748024, None]"
C=CC1=C(C)CCC(=O)C1,"[None, 111.986511158015, None, 99.5461452330349, None, None, None, None, None, None, 108.975722975984, None, 104.455148140018, 83.8734804490468, None, None, 78.0451768570303, None, 89.0717650050132, None, 80.5351325690216, None]"
O=C(O)[C@@H]1C=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 110.213798232997, None, 105.540111201026, 104.286975728015, 82.9378645300192, None, 95.6668845950199, None, 95.4246661210251, None, 96.2749408160185, None]"
Cc1nnnn1C1CC1,"[115.552644805036, None, None, None, None, 106.589306249016, None, None, None, None, 93.0238166870228, None, None, None, None, None, None, None]"
Cn1nnnc1C1CC1,"[93.8916616339719, None, None, None, None, 123.552129536993, None, None, None, None, 95.5947210600238, None, None, None, None, None, None, None]"
CCC(=O)NC1CC1,"[86.5579639509751, 86.6997809849737, None, 92.58644291395, 104.452638103989, None, None, None, 100.435325486001, None, None, 91.8553949290122, None, 99.2600011290083, 99.1056339150057, None, None, None, None]"
Nc1cccc(C=O)c1O,"[109.302027656051, None, None, None, None, 106.65833223902, None, None, 121.468172148011, None, 92.3730898540249, None, 111.610633267037, 112.060557220007, 112.613392649038, 92.4634511500108, 84.2010401470402]"
c1cn2cnncc2n1,"[None, None, None, None, None, None, None, None, None, None, 115.488011378021, 120.624800052, 109.692965762992, 108.526426532012]"
c1ncn2cnncc12,"[None, None, None, None, None, None, None, None, None, None, 116.365896469016, 117.149027701001, 109.487770320011, 107.039230202022]"
N[C@H](C=O)CCC(=O)O,"[None, None, None, None, 85.6863539499998, 94.6628701950223, None, 110.193090436013, 103.257233459011, None, None, 87.5920987830037, 95.9178881950283, None, 91.5447779740117, None, 110.602853813013]"
COc1nccnc1OC,"[71.3094952510218, 103.805048816019, None, None, None, None, None, None, None, None, None, None, None, 109.190331054012, None, None, None, None]"
C[C@H](N)C1OCCO1,"[None, None, None, None, None, None, None, None, 101.184571232036, None, None, None, 100.798025688013, None, 93.9958281280299, None, None, None, None]"
O=C(O)C(=O)CCCCO,"[None, 111.213420070148, 84.8335692191197, None, None, 82.3235332191077, 90.4805227101304, 88.0934784740933, 96.7738104711501, None, 85.852643835115, None, 97.5927097161515, None, 97.5763944821213, None, 93.6193227281244, None, 105.296010200107]"
C=CC[C@@H]1CC(=O)N1,"[None, 99.4551564279793, None, None, None, None, None, None, 109.88372849901, None, 106.21656590303, 84.349132271023, None, None, 99.7023949740328, None, 108.870301464036]"
C=c1oc(=C)o1,"[None, None, None, None, None, None, 135.152888420024, None, None, None]"
CC1(C(=O)C2(C)CC2)CC1,"[88.8402141839914, 86.1350228850085, None, None, None, None, None, None, None, None, None, 96.9419828830109, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1C[C@H](C)CO1,"[84.8536495070334, None, None, None, None, None, None, None, 95.989424221026, None, None, None, 98.2396714950162, None, None, 100.449130684038, None, None, 94.3610383660353, None]"
O=C(O)C(CO)CO,"[None, 110.053783438008, 92.2915136840168, 79.9364889829993, None, None, None, None, 88.9795211819964, None, None, None, None, None, None]"
C1=C[C@@H]2CC[C@H](C1)OO2,"[None, None, None, None, None, None, None, None, None, None, 107.846834285052, 109.120677555046, None, 99.2267431520209, None, 99.1765424320407, None, None, 86.3320607110461, None]"
C=C/C=C/CC/C=C/CC,"[None, 114.910703097981, None, None, 55.3663740880031, 100.079527882972, None, 99.2637661829631, 75.4284643270023, 110.163597513016, None, None, 107.938450598999, 106.906825802999, 78.758027081014, None, 84.2167278720006, None, 106.278689294016, 106.45062676001, 83.4066137530128, None, 100.419637761005, None, None]"
NC(=O)[C@@H]1N=CNC1=O,"[104.682933907014, None, None, None, None, None, None, None, None, 115.83376883704, None, None, 109.453257325026, 106.338302649008]"
CC1=C(C)[C@H](C)CCC1,"[98.1537027619835, None, 97.3555113140013, None, None, None, None, None, None, 86.2624072120436, None, None, 86.2165990550165, None, None, None, 99.3478523890362, None, None, 96.9206475770291, None, 96.3514969140393, None, 82.6059122690369, None]"
CCCCCCN=O,"[89.3547715640121, 87.3191323679795, 88.3237742770112, 87.3291725119898, 57.1246543059869, 39.3918774749567, None, 99.8335443550227, None, None, 97.1120378220096, None, 96.8522490960234, None, 97.5782770090096, None, 95.1981353720263, None, 66.1237608750237, None]"
CCC1=NNC(CC)=NN1,"[77.3373467049982, 101.442477430991, None, None, None, None, None, None, None, None, 99.8962952550426, None, None, 86.4500324030336, None, 75.370733499041, None, None, None, None, None, None]"
C=C[C@H](C)N(CC)N=O,"[None, None, None, None, 68.9061357809901, 80.2910315680315, 45.7435235730074, None, 112.003453901008, None, 108.056422291022, None, 101.383491585033, None, None, 86.3816339220279, None, 100.620440641033, None, None]"
CC1=NC(=O)C(C)(C)O1,"[108.894146805976, None, None, None, None, 77.5350120399629, None, None, None, 94.9364641190092, None, None, None, None, None, None, None, None]"
C/C=C/C#CCOCC,"[105.059439306991, None, None, None, 114.904428008032, None, None, 89.0272118660187, None, None, None, None, None, 78.4223097660055, None, None, None, 101.304425451019, None, None]"
COCC(=O)CC(=O)O,"[90.2998001179803, 79.3654557930142, None, None, 79.265054353018, 87.3894133759804, None, 111.281818551011, 96.3715772019886, None, None, 82.7251389790212, None, 93.770552397028, None, 114.792731406029]"
C[C@@H]1C[C@H](N)[C@@H]1N,"[None, None, None, None, None, None, None, 98.7573664200289, None, None, None, 99.9490060110166, None, None, 99.822876702014, None, None, 98.5145204370356, None]"
CC1=C[C@H](O)OCC1,"[101.475735407979, None, None, None, None, None, None, None, 88.5302247379894, None, None, 111.359629666993, None, 103.260998513001, 95.4102334139902, None, 88.4599437299885, None]"
COCC(C)(C)CC=O,"[86.9915726699861, 87.2413212519976, 83.0050079929923, 86.5247059740234, None, 80.1115639940209, 84.7049298739808, None, 95.4529040260251, None, None, 94.3365655150257, None, None, None, None, None, None, None, 89.8680739260359, None, 87.1666476810434]"
CCc1nc(COC)co1,"[78.1468333150233, 111.043365130971, None, None, 104.584414993906, 73.5208369669675, 83.4863073960256, None, None, None, 101.147548201022, None, None, 85.7742052100277, None, 83.4668546169677, None, 94.6779304110199, None, None, 119.450103204005]"
CONC(=O)N(C)C,"[55.6544007189537, None, 72.0154428759872, None, 89.5361216650179, 85.8237784209739, None, 96.4518983539998, None, None, 87.3825107769978, 91.6219615809952, None, None, None, None, None]"
C=CCCCCC(=C)C=C,"[None, 99.2499609850337, 74.4037421299855, 87.5519382070338, 77.4019801320134, None, None, 110.694470127032, None, 109.55052122003, None, 105.857630755044, 83.2773468990181, None, 96.4983340200252, None, 96.0026019100284, None, 88.2334129810254, None, 110.806166729035, None, None, 108.733504502024, None]"
C=CCCCC(=C)C=C,"[None, 99.7902462339894, 74.4470402510189, 78.3859142440261, None, None, 111.196477327013, None, 109.905063805027, None, 105.610392209027, 84.5486801330186, None, 97.2971529770416, None, 88.8257814770279, None, 110.829384562048, None, None, 109.290104985046, None]"
C=CCCC(C)(C)C=C,"[None, 98.294264778021, 74.8643337359641, 71.3007101249726, 72.9479212500228, None, 95.959303788995, None, 109.571229017014, None, 105.862023317998, 83.1625127520227, None, 97.6498130350073, None, None, None, None, None, None, None, 106.406073621015, 108.803158000991, None]"
C=C[C@H](C)CC(=C)C,"[None, None, None, None, 97.3479812059846, None, 98.535228234019, 109.422509383997, None, 105.782957183983, None, 100.219462390011, None, None, 87.0587161329949, None, 110.39201078901, None, 88.4128805550003, None, None]"
C=C[C@H](C)[C@H](C)/C=C/C,"[None, None, None, None, None, None, None, 101.277442564087, 109.439452127026, None, 105.782957184019, None, None, None, None, None, None, None, None, 106.68531512613, 106.31822236113, 86.6671505171275, None, None]"
C=C(C)CC[C@H](C)/C=C/C,"[None, 98.2346514229932, 96.1607341779859, None, None, None, None, None, 101.316975630987, 110.447231581014, None, 88.1775646800237, None, None, 85.8702140869993, None, 97.1195679299906, None, None, 100.588437682007, None, None, 106.724220683997, 106.325752469004, 86.7769645919929, None, None]"
COC(=O)C[C@@H](C)CCO,"[92.0003495080386, None, None, 96.3966775619965, None, None, None, 87.9660941470225, None, 97.3806116740449, None, None, 90.0393838830314, None, None, 99.6603518710319, None, None, 97.0223040350221, None, 90.860165655028, None, 105.477360301041]"
CCC[C@@H]1CCC(C)(C)O1,"[89.334063766993, 88.4894366529853, None, None, None, None, 84.1627620979942, None, None, None, 100.059447595023, None, None, 97.2237344240129, None, 97.5406264690333, None, None, 96.5309644880142, None, 96.978378405026, None, None, None, None, None, None, None]"
Cc1[nH]ccc(=O)c1C,"[103.776810911019, None, None, None, None, None, None, 106.499572461993, None, None, None, None, 89.6402881590403, 110.97747668603, 114.853599779018, 88.1386591220149, None, None]"
CCNC[C@H](C)N,"[82.5657516929956, 82.6793308219942, 84.4451411480303, None, None, None, 100.381359712031, None, None, 90.4616974400353, None, 93.0721348800078, None, None, None, 100.491173787039, None, None, 100.86579666002, None]"
COC(C#N)(OC)OC,"[94.7237385680469, None, None, None, None, None, None, None, 97.6397728910326, None, None, None, None, None, None, None, None]"
N[C@@H]1C[C@H](CO)C[C@@H]1O,"[None, None, None, None, 99.6735295599987, None, None, None, None, 102.524302947006, None, None, 96.4625660070085, None, None, 97.17855377602, None, 105.729618919011, 97.4232822860085, None, None, None]"
Cc1cc(CN(C)C)co1,"[111.970195924021, None, None, 100.926037524011, 69.8072387050336, 81.1205984660059, None, None, None, None, 87.0574611149981, None, None, 118.995159178977, 85.1818367140252, None, 91.620706563034, None, None, None, None, None, 117.846817709023]"
CC(=O)C[C@H](C)CN(C)C,"[84.3993329909676, None, 84.5273448270011, None, None, None, 80.272206297972, 80.0048874640049, None, 94.3610383659996, None, None, 90.99445258101, None, None, 98.8471002070164, None, None, 93.9010742690195, None, 90.8589106370312, None, None, None, None, None]"
CCOC(=O)C1OCCO1,"[90.6493226309896, None, 99.4206434330308, None, 85.078925238071, None, None, None, None, None, 101.607512297931, None, None, 96.3464768420163, None, 84.5317373900257, None, None, None, None]"
CC1(C)C=C[C@H](C=O)CC1,"[71.3854238400084, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.779063313044, 106.687197653019, None, 86.3678287240271, 96.3602820400171, None, 96.1914821190152, None]"
C=C1N(C)C=CN1C,"[None, None, 51.8516961789594, None, None, None, None, None, 111.547882366946, None, None, None, None, 101.337683428006, None, None, None, None]"
Oc1ccc2c(c1)COC2,"[112.729481813994, None, None, None, None, None, None, None, None, None, None, 87.3549003809962, 112.138995844987, 111.195849818014, 112.20864934399, 81.2668080629935, None, 82.3316908360158, None]"
CC(C)(CN)NCCO,"[82.0122887549661, None, 75.5671438160088, 88.2371780350158, 83.9719993620121, 85.4278202420105, 81.3458741970079, 98.4806349510142, None, None, None, None, None, None, 92.617190855015, None, 99.3497349159958, None, 95.6480593249961, 88.8992000300209, None, 92.7734405960129, None, 104.902562056994]"
CC(C)(C)OOC(C)(C)O,"[86.9846700709679, None, None, 69.3460195899853, None, 72.0963915369969, 87.6611247729721, None, 101.615669914982, 101.875458641004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.204892577996]"
CC(=O)OCCCCCO,"[94.1050146940039, None, 99.519162345889, 94.0792868249976, 88.4436284960297, 87.4697345279916, 87.7596436860087, 85.6706662250038, 94.8429652779956, 93.6494431600127, None, None, 95.2571212180201, None, 92.3392043680035, None, 92.1183212000261, None, 92.7244948940294, None, 90.504995561033, None, None]"
CC(=O)[C@]1(C)C=CCC1,"[83.3877884830247, None, None, None, None, None, None, None, None, 94.7714292520335, None, None, 100.073252793024, None, None, 112.256340028048, 111.855989286024, 83.3187624930206, None, 94.8147273730312, None]"
O=C1CC[C@@H]2C=CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 90.4955829260211, None, 97.1810638120137, None, None, 109.138875316035, 109.78709211304, 110.408326023041, 110.31357216403, None]"
CCCC[C@H](O)C(=O)OC,"[89.3497514920248, 88.2654159399802, 90.0845645309887, None, None, None, None, 103.368302552016, None, 99.8529971340093, None, None, 97.1490608530231, None, 98.0570663760135, None, 97.9158768510133, None, None, 108.925522256003, 98.7542288750011, None, None]"
CC1(C)C2C=CC1C=C2,"[88.075908221995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.831774069018, None, None, None, None, None]"
CC1(C)C=C[C@H](O)C1,"[72.2733490750138, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.662716514013, 112.523658862015, None, 103.11227888002, 96.1513215430096, None]"
CNC(=O)CCC(=O)OC,"[None, None, None, 89.7457096709882, 84.2405732139761, 96.0289572880332, None, 103.13047664101, 93.6155576739912, 92.1986423520016, None, None, 107.945353198052, 94.2938949030621, None, 91.8560224380106, None, 98.5371107610499, None, None]"
C/C=N/[C@H](C)C#N,"[93.3124708269717, None, None, None, None, None, 91.1601149570198, None, None, 96.6903517740041, None, 102.758363804022, None, None]"
Nc1nccn2cnnc12,"[114.331512291016, None, None, None, None, None, None, None, None, None, None, 101.834670556, None, 109.462042451004, None, 119.045359898993]"
O=c1[nH]ccn2cnnc12,"[None, None, None, None, None, None, None, None, None, None, None, 98.0219258720309, 115.019262155027, 118.183162533029, 118.567825550021]"
N#Cc1cnoc1,"[None, None, None, None, None, None, None, 117.625307032011, 119.052890007009]"
N#Cc1cnco1,"[None, None, None, None, None, None, None, 118.298624188952, 118.217675528014]"
N#Cc1cnon1,"[None, None, None, None, None, None, None, 120.251432196908]"
N#Cc1ncco1,"[None, None, None, None, None, None, None, 118.156807155025, 120.394504249011]"
N#Cc1ccnnc1,"[None, None, None, None, None, None, None, None, 113.080886854035, 108.802530492028, 109.512870680019]"
N#Cc1ccon1,"[None, None, None, None, None, None, None, 122.034812775007, 118.635596522029]"
N#Cc1ccno1,"[None, None, None, None, None, None, None, 121.532178065992, 116.679650969009]"
O=C1C=C[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, None, 114.933920930993, 112.16848876802, None, None]"
O=Cc1cccc(NO)c1,"[None, 98.5998616609985, None, None, None, None, 86.0992548719561, 55.0733273849939, None, None, 90.0293437389854, 112.401294607003, 111.186437183002, 111.864774412002, 81.8271736000055, 69.736957696997, 112.760857263987]"
COC(=O)/C=C/CC(C)C,"[93.6720334839913, None, None, 106.637624442001, None, 102.873197951017, 71.2153689010454, 88.3520121820113, None, 97.6686383050311, None, None, 111.823986327069, 107.951628288037, 81.942635256035, None, 95.6235864740579, None, None, None, None, None, None]"
COC(=O)c1[nH]ncc1C,"[95.1560922690255, 101.955779793015, None, 116.019511500999, None, None, None, None, 111.723584887002, None, None, None, None, 110.410836059034, 115.98499850605, 90.2577570150508, None, None]"
C=C1CNN=C1C(=O)OC,"[None, None, None, None, None, None, None, None, 91.4625742950409, None, 110.078256289018, None, 61.965258732036, None, 82.4201696050421, 97.7991601770226, None, None]"
CC(=O)c1[nH]ncc1C,"[87.4414966230272, None, 107.181047235985, None, None, None, None, 110.154812387039, None, 95.1636223770064, None, None, 107.279566149021, None, 89.4752532920289, None, None]"
CC[C@H](O)N[C@H](O)CC,"[91.2241208750009, None, None, None, None, None, None, 91.2366710549692, 102.696240413, None, None, 98.6406497460026, None, None, 105.585291849019, 101.153195782008, None, 105.567721596992, 98.6713976869963, None, 102.747696151013, None, None]"
CNC(=O)[C@H]1CCC(=O)N1,"[98.1104046410215, 99.0786510280025, None, None, None, None, None, None, None, None, 91.3006769730216, None, None, 107.171634601044, None, 96.610658131027, None, None, None, 105.440337270028]"
C=C(C(=O)OCC)C(C)C,"[None, 101.335800900975, None, 99.5762656649946, 94.8931659980115, 89.8756040340169, 100.630480785008, 74.9936005899944, None, 109.401801587014, None, 95.8595298580329, None, 101.527818655025, None, None, 86.222246636038, None, None, None, None, None, None]"
CCCCO[C@@H]1C[C@@H]1N,"[89.0278393749815, 88.2616508859541, 86.767551956981, None, None, None, None, None, None, 99.3403222810195, None, None, 97.3460986789893, None, 97.8939140359974, None, 94.3516257309877, None, None, 107.167869547018, None, None, 92.7979134469868, None]"
C=CNC(=O)OCCC#N,"[None, 114.847324688998, 94.5706263719698, None, 102.56509103201, 95.5024772370427, None, None, None, 111.847831669009, None, 110.336162488009, 96.4600559710149, 100.090823045015, None, 94.4432420450061, None]"
CC[C@@H]1C[C@@H]1N,"[87.6868526420142, None, None, None, None, None, 100.296645997013, None, None, 96.5397496140098, None, None, 109.869923301009, None, None, 94.8548879490012, None]"
C=CC[C@H](N)C(=O)OCC,"[None, 100.437835522031, None, None, None, None, 101.065972031014, None, 90.3958089949876, 109.459532415046, None, 105.613529754019, 86.7637869030261, None, None, 101.301915415025, None, 96.2768233430495, None, 101.462557719048, None, None]"
CC1(C)OC12CC2,"[96.0013468919959, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C(=O)CCO,"[None, None, 95.9818941130093, None, 86.4889379610067, 83.8609302690072, None, 108.947485071019, None, 89.4739982739964, None, None, 94.047283866007, None, None, None, 108.883479153002]"
CCC1(C(=O)O)CC1,"[87.7458384880436, None, 103.527062329007, None, 110.61414897502, None, None, None, 100.638638402023, None, None, 97.3159782470297, None, 111.945723073011, None, None, None, None]"
CCN1COC[C@H](C)O1,"[86.9570596750019, 76.080446177997, None, None, None, None, None, None, None, 101.472597863022, None, None, 94.3202502810312, None, 93.5835547150007, None, 95.5897009880008, None, None, None, None, None]"
CC[C@@H]1COCN(C)O1,"[None, None, None, None, None, None, 76.126254335024, None, None, 100.392027365004, None, None, 98.0627139569992, None, None, 95.5627181009976, None, 93.7096840240033, None, 94.7664091800106, None, None]"
CC(C)N1COCCO1,"[84.3993329910033, None, 73.7611729140027, None, None, None, None, None, None, None, None, None, 92.2438230000302, None, None, None, 92.2074274780151, None, 95.147307143012, None, 97.8575185140179, None]"
CN1COCC(C)(C)O1,"[74.7494995889687, None, None, None, None, 89.0378795189918, None, None, None, 94.5367408860197, None, None, 95.4974571650197, None, 95.9724814780331, None, None, None, None, None, None, None]"
C[C@@H]1COCN(C)O1,"[None, None, None, None, None, 75.7158634490257, None, None, None, None, None, None, 95.6643745590263, None, 93.6858386820278, None, 94.770174234001, None, None]"
C[C@]1(CC#N)CO1,"[None, None, None, None, None, None, None, 99.7337704240249, None, None, 90.9593120769917, None, 103.457408830005, None]"
CC/C=C/C/C=C/CCC,"[75.5106680060087, 99.3484798979633, None, 85.7139643460015, 85.7453397959936, None, 99.7118076089734, 73.8854196959744, 89.5687521329712, 100.370064549988, None, None, 83.4913274680129, None, 106.527810366993, 107.053035399987, 74.0347668379897, None, 107.152181821986, 106.175150308992, 84.024710117986, None, 97.1703961590049, None, 99.9948141680079, None, None]"
NN=C1CCC(=NN)CC1,"[65.2295605499985, None, None, None, None, None, None, None, None, None, 90.0199311040092, None, 83.0821916000115, None, None, None, None, None, None, None, None, None]"
C1=C2CCC(=CCC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 105.732128955004, 98.4448669379975, None, None, None, None, 82.2764700440126, None, None, None, None, None, None, None]"
CC1OC=CO1,"[84.9929565050027, None, None, None, None, None, None, None, None, 89.4445053510352, None, None]"
CC1(C)COC(=O)N1O,"[None, None, None, None, None, None, None, 68.953198956014, None, None, None, None, None, None, None, None, None, 76.3025843640068]"
C[C@H](CO)c1ccccn1,"[None, None, 98.9092235980022, None, None, None, None, None, None, None, 100.750962513025, None, None, None, 92.8443491130122, None, 106.054041072012, 112.002826392046, 110.352477722039, 112.799762822031, 106.40419109402]"
COC(=O)CN(C)C=O,"[None, 100.466073426995, None, 85.0538248779917, 91.0346131569799, 96.6426610900175, 97.5682368649636, None, 98.6425322729978, None, None, 83.5578434220233, None, 93.6337554350166, None, None, 93.7893776670161]"
COC(=O)COCCC#N,"[None, 100.771670310044, None, 89.3811269420526, 81.5366369330256, 88.5076344141177, 82.4615851990445, None, None, 98.6939880111532, None, None, 86.823400258161, None, 97.0467768860317, None, 93.3381986960495, None]"
CCONCCNCCN,"[87.8393373289859, 55.8539485809849, 54.1101010699646, 69.110703714973, 78.340106086999, 82.8468757249992, 82.1258678840004, 76.5454303470001, 88.9807761999933, 101.370313895995, None, None, 94.3629208929948, None, 79.0611139279978, 92.6190733819746, None, 90.9643321490504, None, 91.0157878869918, 90.3412157119828, None, 90.4365970800273, None, 98.3174826109981, None]"
C[C@@H]1C(=O)c2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 99.2775713810353, None, None, None, 112.09381519703, 111.125568810013, 110.657447096018, 111.572355218027]"
N#CCc1ccoc1,"[None, None, 101.044636724997, None, None, None, None, None, 81.5441670410066, None, 119.222944946008, 118.273523829015, 118.402163174012]"
C#CCOC(C)(C)OC,"[None, 117.885095757997, 72.2087156479986, 90.2891324650073, 88.2045475669912, None, 90.1881035160127, 85.3675793780199, 131.604952534029, 82.8418556530119, None, None, None, None, None, None, None, 95.1849576830239, None, None]"
CN1CC=C(C(=O)O)CC1,"[81.63327331896, None, None, None, 107.442090980003, None, None, None, None, None, 91.831549587001, None, None, 69.1289014759984, None, 110.527552733025, 114.627069030019, 86.681583223984, None, 91.0314756119879, None]"
C=C/C=C/O,"[None, 116.549129096999, None, None, 110.352477722003, None, None, 109.739401428999, 108.239027410007, 75.5194531320044]"
C=CC/C=C/N,"[None, None, None, None, 103.653191637992, 109.568091472004, None, 105.848218119997, None, None, 108.998940808996, 105.317345505999, 87.0762863850041, None]"
CC(C)=CCC1C=CC=C1,"[98.4643197170197, None, None, None, 55.1912990769814, None, None, None, None, None, 87.2036707120213, None, None, None, None, None, 106.532830439016, None, None, None, None, None, None, None]"
C=C=COCCO,"[None, None, None, None, 85.8262884570032, 97.5977297879961, None, None, None, 96.1657542500088, None, 94.1363901440317, None, 105.103364937023]"
CN(C)N(C)CC(C)(C)C,"[63.2234142770697, None, 55.2408722879633, 62.2306950390079, 63.6250200370545, 76.5793158330216, 85.1699140430196, None, None, 91.2172182760183, None, None, None, None, None, 91.318874734047, None, None, 100.041249834033, None, 100.853873989051, None, None, None, None, None, None, None, None]"
CC(C)CN(C)N(C)C,"[88.3231467679771, None, 79.1533577510146, 64.6604098870086, 63.8051151200279, 57.0204878120359, 64.3002197209906, None, None, None, None, 95.0713785540253, None, None, None, 91.506499925037, None, 91.5560731360188, None, None, 90.9756273110219, None, None, None, None, None]"
C[C@@H]1CC[C@](C)(CO)C1,"[None, None, None, None, None, None, 95.6486868339945, None, None, 100.188086940019, None, None, None, 95.2684163799915, None, 94.0541864649896, None, 99.7563607480036, None, None, 93.4888008559902, None, 102.875707987011, 94.7977846300027, None]"
O=C1CCOC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 91.1293670160261, None, 93.2377972560176, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@@H]1N,"[None, None, None, None, None, 98.2911272330111, None, None, None, 107.171634601008, None, None, 94.5348583590066, None]"
C/C=C/C(=O)C(=O)O,"[105.058184288994, None, None, None, 83.0621113120265, None, 107.984258756026, 82.6429353000147, None, None, 107.587673068028, None, 115.410827771038]"
O=C(O)N1C(=O)N[C@@H]2C[C@@H]21,"[None, 115.301641204957, 104.288230746012, None, None, None, None, None, None, None, None, 116.805780278011, 103.040742854022, None, 109.578759124995, None, None]"
CC(=O)/C=C(/N)C(=O)O,"[None, None, None, None, 104.083662812029, 92.7885008120105, None, None, 93.966335205033, None, None, 106.359637955025, None, None, 102.911476000028]"
C[C@H](O)CCn1cnnc1,"[None, None, None, 87.5877062199791, 92.3115939720018, None, None, None, None, None, 100.975610735029, None, None, None, 106.712298013027, 99.9992067309968, None, 94.8423377689972, None, 117.125809868024, None]"
COC(=O)c1nncn1C,"[94.7463288920256, 102.982384517027, None, None, None, None, None, None, 96.0044844370593, None, 98.2584967650043, None, None, 117.835522547051, 95.5721307360451, None, None]"
O=C(O)CCn1cnnc1,"[None, 114.280056553003, 95.6104087849842, 81.3590518859746, 90.8457329480288, None, None, None, None, None, 114.775161154002, 95.5696207000158, None, 94.2543618360192, None, 117.022270883, None]"
CO[C@](C)(N)CO,"[82.4245621679953, None, None, None, None, 98.2522216750202, 94.0083783080339, None, None, 100.792378107027, None, None, 102.16160274503, None, 93.8182430810502, None, 106.779441476036]"
O=C1C#CC(=O)CC1,"[None, None, None, None, None, None, None, None, 90.4642074759933, None, None, None]"
C=C(C)/C=C/[C@@H]1CC1(C)C,"[None, None, 112.75144462901, None, None, None, None, 97.5814145540016, None, None, 111.018264770999, None, 91.0308481030251, None, None, 108.344448922008, 104.865539026017, None, 107.866287064002, None, None, None, None, None, None, None]"
CN1CCC=CC1=N,"[83.8157496210142, None, None, None, None, None, None, None, 93.2340322019558, None, None, None, None, 82.219366725014, None, 110.531945296014, 111.390377608022, 95.363170239002]"
CN1CCC=CC1=O,"[93.8395783869964, None, None, None, None, None, None, None, 91.7493459079946, None, None, None, None, 81.3879173000087, None, 108.148666114003, 113.204506127008]"
C[C@@H]1CC[C@H](CO)C1,"[None, None, None, None, None, 95.9442435730331, None, None, None, None, None, None, 95.3870155810488, None, 94.0435188120165, None, None, None, None, 103.226485518017, 94.4639498420251, None]"
CC(C)C=C=O,"[77.5814477059883, None, None, None, None, None, None, None, 85.8168758219913, None, None, None, 99.7205927349869]"
CN(C)CC(O)O,"[79.942136563985, None, 82.8399731260166, 82.5431613690169, 98.8351775360108, None, 91.8522573840201, None, None, None, None, None, 94.4062190139925, None, 92.5682451530316, None, None]"
C=CCC1=C[C@H](O)CCC1,"[None, 87.1497049380149, 86.7217438000253, None, None, None, None, None, None, None, 109.630214863008, None, 106.345832757025, 76.6960325070122, None, 108.819473235021, None, 103.370812588009, 98.0031006020071, None, 96.7537301830225, None, 84.8944375920017, None]"
Cc1cc2ccncc2o1,"[113.075866782047, None, None, None, None, None, None, None, None, None, None, 88.0219424480242, None, None, 118.808161497021, 112.735129395016, 106.822739597033, 106.38599333303]"
C[C@@H]1Cc2ncccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.933189469001, None, None, None, 85.9179047710216, None, 107.748942881013, 112.037966896028, 112.672378494996]"
C=C(C)COC(=O)[C@H](C)O,"[None, 100.869561714011, 96.7399249850217, None, 101.802040088011, None, None, None, None, 110.947356254035, None, 89.2411924350135, None, None, 84.2217479440236, None, None, 101.611904861027, None, None, 108.01061413403]"
C=C[C@H](O)C1=CCCC1,"[None, None, None, None, None, None, None, None, None, 110.414601113025, None, 108.112270592023, None, 105.258987169022, 112.389999445031, 83.3746107940222, None, 95.139777035031, None, 85.0745326750464, None]"
CC[C@]1(C=O)CO1,"[88.0671230960172, None, None, None, None, None, None, 100.459798337011, None, None, 97.3937893630116, None, 90.3336856040018, 103.00309231401, None]"
CCCn1[nH]nnc1=O,"[90.8545180740423, 83.4875624139868, 68.3250624470304, None, None, None, None, None, None, 99.5536753410516, None, None, 97.873206239014, None, 92.0794156420173, None, 74.0033913880333]"
CCn1[nH]nnc1=O,"[84.4143932069653, 67.2783774349978, None, None, None, None, None, None, 100.951137884019, None, None, 90.560843861999, None, 73.8873022230053]"
C/N=C(\NC#N)NCCN,"[83.8954432639914, None, 86.4437573129781, None, None, None, 90.2822298660247, None, 89.6202078710197, 87.6818325700268, None, None, 88.2020375310332, 98.7059106820518, 91.5428954470164, None, 92.1697769380389, None, 99.9722238440293, None]"
O=c1nn[nH]n1C1CC1,"[None, None, None, None, None, 74.9427723610158, None, None, None, None, 73.5026392060134, None, None, None, None, None]"
CC(C)n1[nH]nnc1=O,"[82.5287286620177, None, 67.0932622800371, None, None, None, None, None, None, None, None, None, 90.9003262310336, None, None, None, 73.8050985440345]"
C=C(C=O)C(C)(C)C,"[None, 93.3545139300439, None, None, 76.2128505770194, None, None, 110.026173042042, None, None, 100.973728208033, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCN(C)[C@@H]1C=O,"[None, None, None, None, None, 79.9057410420055, None, None, None, None, 99.3528724610235, None, None, None, 98.2076685360256, None, 100.025562109002, None, 91.0026101979894, None, 92.0154097239649, None, None, None, 84.9640910909685]"
C[C@@H]1CCCN(C)[C@@H]1C#N,"[None, None, None, None, None, 89.6955089509722, None, None, None, None, 100.825636084015, None, None, None, 98.1894707750002, None, 98.6381397100089, None, 92.1722869739968, None, 93.3105883000122, None, None, None]"
CC(=O)COC(=O)C=O,"[86.8252827850136, None, 81.2542578830252, None, None, None, 80.4855593580398, None, 95.2960267760288, None, None, 88.7642855950405, None, None]"
C=CC(C)(C)CC(=C)C,"[None, 94.7149534419978, 71.3126327960138, None, 58.5585123710051, 96.3816173459989, None, 97.1710236680033, 108.695853962012, None, 105.56646657903, None, None, None, None, None, None, 88.1781921890221, None, 110.13786964401, None, 87.7652912670301, None, None]"
COC(=O)N1CCC(=O)C1,"[92.1089085650142, 100.128473585027, None, 98.3469755339593, None, None, None, None, None, None, 98.2923822510258, None, None, None, None, 89.3353187851682, None, 78.7850099680529, None]"
C/N=C(\C)C(C)=O,"[74.7124765579908, None, 87.9755067820344, 81.270573116984, 89.2493500520286, None, 82.4427599290207, None, None, 90.9793923650124, None, None, 94.2813447230224, None, None]"
Cc1cnccc1N(C)C,"[99.5888158449985, None, None, None, None, None, 94.5260732330109, 73.6501038209978, None, None, 89.2794704840239, None, None, 105.579016759034, 105.953012123018, 111.050267730025, 90.7986697730049, None, None, None, None, None]"
NCC12CCC(CC1)C2,"[86.2473469960103, 89.9546701679956, None, None, None, None, None, None, None, None, 98.9813871329983, None, 90.2885049560089, None, None, None, None, None, 105.681928235024, None, None, None, None, 103.40909063702, None]"
NC(=O)C12CCC(CC1)C2,"[100.604125407003, None, 94.8548879490012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.771541492989, None]"
NC1=NC[C@H](CC(=O)O)N1,"[110.373813028021, None, None, None, None, 94.7770768330193, None, 112.28520544201, None, None, 98.8320399910187, None, 86.7782196100254, None, None, 92.7539878170263, None, 112.516128754034, 90.3079577350311]"
COC1=CC[C@H](O)CC1,"[63.3953517429923, 102.40382121899, None, None, None, None, None, None, None, 97.2362846040169, None, None, 115.030557316999, 84.6032734160234, None, None, 104.190339342009, 98.5760163190231, None, 86.9238016980145, None]"
CCc1nccc(C)c1O,"[79.2976848209713, 96.2630181449773, None, None, None, None, 103.807558852012, None, 112.789722677985, None, 97.9503898459975, None, None, 86.711703656015, None, 106.736143354966, 112.022279170996, 91.2316509830175, None, None, 84.2593984839999]"
CC/C(N)=N\C#N,"[None, 100.501841439976, 110.96743654202, None, None, None, 101.037106617016, None, None, None, None, 105.565211561034, None]"
CC(C)(C)/C(N)=N/C#N,"[76.6521068770161, None, None, 97.1521983980152, 112.947227437015, None, None, None, 99.6421541100422, None, None, None, None, None, None, None, None, 109.011490989036, None]"
Cc1cncn2cnnc12,"[109.935811746021, None, None, None, None, None, None, None, None, None, None, 88.1901148600277, None, None, 109.853608067014, 108.511366316015, 118.602338545005]"
Cc1cncn2ncnc12,"[109.366661082995, None, None, None, None, None, None, None, None, None, None, 88.9512832769964, None, None, 109.117540010018, 110.632974245008, 116.057789550009]"
Cc1nnc2ccncn12,"[114.418736041974, None, None, None, None, None, None, None, None, None, None, 90.3725911620106, None, None, 115.592177872008, 109.704888433997, 107.951628288001]"
Cc1nccc2ncnn12,"[107.730745119988, None, None, None, None, None, None, None, None, None, None, 91.6891050440397, None, None, 108.546506820033, 115.709522055033, 115.897774755021]"
Cc1cc2ncnn2cn1,"[103.496941896976, None, None, None, None, None, None, None, None, None, None, 90.3016826450113, None, None, 115.211279909006, 115.950485511031, 110.005465245023]"
Cc1cc2nncn2cn1,"[104.197241941027, None, None, None, None, None, None, None, None, None, None, 89.2167195840396, None, None, 115.453498383037, 118.523899920025, 107.816713853021]"
c1cnc2c(c1)NNCC2,"[None, None, None, None, None, None, None, None, None, None, None, 110.668742258025, 106.893020604998, 113.966302053011, 70.6380606210048, 75.2709595680076, 95.0224328520062, None, 85.7271420350039, None]"
Cc1ncnc(NN)c1C,"[99.2756888540044, None, None, None, None, 88.3601697989907, 67.4296071040084, None, None, None, 92.5199269600109, None, None, 106.151304967016, 74.7689523679909, 86.2762124100087, None, 88.9832862359869, None, None]"
Cc1ncc(C)c(NN)n1,"[101.330780828988, None, None, None, 106.525927839998, None, 89.0516847169926, 68.0433109060284, None, None, 92.396307687002, None, None, 105.655572857019, 90.0067534150068, None, None, 75.2383291000186, 86.3634361610025, None]"
O=CN/C=C/c1ncn[nH]1,"[None, 82.6648981149593, None, None, 125.249541381988, None, None, None, None, None, 94.1552154140199, 93.385261871002, 109.455139852022, 110.037468204014, 116.323853366015, 96.9018223070053]"
Cc1cncnc1NN,"[None, None, None, None, None, None, 89.6195803620213, 68.4831947150235, None, 90.1950061150309, None, None, 105.979367501022, 106.500827480026, 75.0155634050103, 86.5654940590274, None]"
C=C(C)C[C@@H]1CC1(C)C,"[None, 98.464319716984, 93.4467577530251, None, None, None, 95.0400031039975, None, None, 110.430916347019, None, 88.9086126650328, None, None, 83.3463728890222, None, None, 107.235640519025, None, None, None, None, None, None, None]"
C/C(CC(C)(C)N)=N\O,"[None, 97.1980065550066, 67.252022056993, 80.5043846279922, None, 85.4660982910209, None, 63.2296893669825, 88.4919466890147, None, None, 87.1603725910236, None, None, None, None, None, None, None, 98.4894200770277, None, 82.6586230250108]"
C#Cc1c[nH]c(C(=O)O)c1,"[None, 145.745867848996, None, None, None, 117.352968125985, None, None, None, None, 126.537817359017, 119.066695205046, 98.1016195150437, 113.000565702023, 119.951482895024]"
N[C@@H]1CCCCNC1,"[None, None, None, None, None, None, None, None, 102.041121017014, None, None, 96.6495636890001, None, 94.2700495610153, None, 95.22888331302, None, 89.098120383018, None, 93.9368422820005, 90.3255279870224, None]"
CON=C1CCCCCC1,"[64.3334776980137, 54.4935090689954, None, None, None, None, None, None, None, None, 96.2611356180177, None, None, 85.076415202006, None, 95.6254690010175, None, 96.5014715650173, None, None, None, None, None, None, None]"
C[C@@H]1CNN(C)C1,"[None, None, None, None, 62.1924169900332, None, None, 99.9464959750229, None, None, None, 92.1848371540365, None, 73.3407418840298, 92.3078289180113, None, None, 92.1321263980269, None]"
CNC(=O)N1CCOC1=N,"[99.7500856580194, 105.274047384984, None, 98.4392193570117, None, None, None, None, None, None, 92.5305946130196, None, None, 112.325366018016, None, None, 95.3537576039901, None, 105.440337269992]"
CCNC1=NCCO1,"[84.1947650570561, 84.7563856119936, 112.345446306037, None, None, None, None, None, 100.951137884055, None, None, 91.9802692200536, None, None, 87.4226713529321, None, None, None]"
O=C=NC(=O)C1CC1,"[None, None, 96.4443682460188, None, 100.206284700973, None, None, None, 104.961547903024, None, None, None, None]"
C[C@H]1CC[C@@H](C)N1O,"[None, None, None, None, None, None, 63.570426754014, None, 101.813962759016, None, None, None, 96.4161303410188, None, 96.4255429760307, None, None, 101.798902543019, None, None, 69.6032982800135]"
CNC/C=C/C(=O)O,"[90.5031130340021, 68.2554089480279, 95.020550325011, None, 107.728862593028, None, 112.858748668025, 92.0467851740283, None, None, 100.655581145052, 70.0513397060237, None, 108.132978389042, 110.942336182012, 114.107491578011]"
Cc1nccc2nncn12,"[105.239534390035, None, None, None, None, None, None, None, None, None, None, 91.0038652160219, None, None, 109.333403106044, 115.917227534043, 117.995537342039]"
CCCNCC1OCCO1,"[None, 80.6261213740059, 83.699660456022, 86.1099225250362, 79.531745678058, None, None, None, None, None, 100.123453513075, None, None, 97.2758176710598, None, 90.4579323860448, None, 93.6506981780452, 90.1466879220459, None, 92.5977380760641, None, None, None, None]"
CC(=O)OCC[C@H](C)CO,"[97.1019976780706, None, 102.262004185027, 95.9404785190069, 89.9408649700305, None, None, None, 97.7740598170503, 97.2023991180668, None, None, 96.453153372068, None, 98.2177086800359, None, None, 101.384119094067, None, None, 92.6058956930435, None, 106.461921922052]"
NCC(=O)c1[nH]cnc1N,"[None, 80.6198462839861, None, None, None, None, None, None, 114.863012413994, None, None, None, 84.0799309099893, None, 84.03726029799, 114.942078548008, 90.9969626170037, None]"
C[C@]12COC[C@](C)(OC1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 101.564214177005, None, None, 95.543265322011, None, 95.629234055008, None, 102.978619463001, None, None, 95.2571212180201, None]"
Oc1cccn2ccnc12,"[118.906680409986, None, None, None, None, None, None, None, None, None, None, 87.8004317710128, 114.552395458993, 113.353853269023, 115.201867273994, 120.167973500012, 115.182414495008]"
NCCNC=O,"[88.5553250979973, 76.7104652140115, None, 99.6496842179875, None, 97.878226311037, None, 90.9869224729577, None, 89.7099416580071, None, None, 93.8383233689995]"
CCC#CCCCCCO,"[78.6262501910257, 123.501928816977, None, 124.027153849971, 77.7169896500028, 87.903970756001, 88.1587394099999, 85.4987287590098, 94.840455242002, 101.157588345033, None, None, 87.2915219720135, None, 87.5600958240132, None, 97.7728047990178, None, 92.1773070460198, None, 98.3501130790227, None, 93.2334046930287, None, 103.769280803002]"
CO[C@@H]1CC[C@H](C)O1,"[86.283115009027, None, None, None, None, None, None, None, 95.7672860350161, None, None, None, 98.9067135620442, None, 97.4182622140212, None, None, None, None, None]"
O=N[C@@H]1C(=O)N=CNC1=O,"[None, None, None, None, None, None, None, None, None, None, None, 104.203517031012, 114.713037763016]"
CCc1nc[nH]c1CCN,"[78.872233719011, 106.355245391894, None, None, None, None, 113.896648553937, 71.8472704640195, 90.2866224290136, None, 100.060075103986, None, None, 87.1459398840244, None, 114.642129246052, 93.1537110500159, 85.4409979310129, None, 92.3423419130312, None, 98.9286763770244, None]"
CCOC(=O)CCCOC,"[90.0726418599831, 96.3332991530139, 101.109270152012, None, 94.2625194530343, 87.0675012590084, 87.0543235700417, 86.7713170110428, 86.4650926190312, 101.443104940061, None, None, 96.0684903550404, None, 92.9711059310489, None, 98.9569142820601, None, 94.4262993020488, None, 95.2301383310168, None, None]"
CC1(C)OC(=O)C[C@@H]1C#N,"[88.9657159839956, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.0421349769999, None, None]"
CC[C@H](C)CCC#N,"[88.4524136220075, None, None, None, 82.8412281440135, None, None, 98.9418540660268, None, None, 96.0465275400245, None, None, 99.0472755780103, None, None, 98.1493101990303, None, 91.2159632580215, None]"
C=CC(=O)OOC(=O)C=C,"[None, None, None, None, 43.7976181639266, None, None, None, None, 111.113646138972, None, 111.500191682995, None, None, None]"
C=C[C@@H](C)CCCO,"[None, None, None, None, 88.6494514480094, 85.3512641439898, 94.8530054220059, 109.078634452009, None, 105.440964779026, None, 100.235777624006, None, None, 95.2571212180201, None, 95.2238632410327, None, 91.4161386290154, None, 104.42628272602]"
N#CCCCC#CCO,"[None, None, 86.5799267660266, None, 126.684654465003, None, 120.895256430995, 83.4047312259819, 91.742443309012, None, 99.401818163007, None, 87.4734995820178, None, 83.1374123920147, None, 104.857381409002]"
C[C@@H]1CCCC2=NCCN21,"[None, None, None, None, None, None, None, None, None, None, None, 100.589692700004, None, None, None, 98.9374615030022, None, 99.4011906540085, None, 91.215335749023, None, 84.4143932070366, None, 90.8946786500122, None]"
N=C1CCCN1C1CC1,"[None, None, None, None, None, 95.3355598429647, None, None, None, None, 95.2677888710288, 92.1591092850301, None, 96.9507680090244, None, 91.1990205150286, None, 98.5515434680135, None, None, None, None]"
CCOC1=NC[C@H](C)C1,"[90.1178225080118, 78.1957790170067, 107.646658914022, None, None, None, None, None, None, 101.292502780049, None, None, 96.1519490520437, None, 88.4329608430209, None, None, 100.194989539038, None, None, 91.192117916046, None]"
C[C@H](CO)N1CCOCC1,"[None, None, 97.9378396659935, None, None, None, None, None, None, None, 101.229124371031, None, None, None, 92.8393290410249, None, 105.00547353302, 91.7637786150295, None, 95.6800622840223, None, None, None, None, None]"
CC1=C(C=O)C(C)(C)CC1,"[104.962175411987, None, 101.727994026019, None, None, None, None, None, None, None, 84.8668271960358, None, None, 87.0687562770409, None, None, None, None, None, None, 96.067862846042, None, None, None]"
CC(=O)/C(C#N)=N/O,"[None, None, None, None, None, None, 67.7364590050184, 94.8755957460202, None, None, 81.8020732400332]"
Nn1cc2c(n1)CCCC2,"[78.1386756980082, None, None, None, None, None, None, None, None, None, None, 82.7132163080156, None, 118.763608358026, 88.157484392003, None, 97.439597520003, None, 97.4854056769943, None, 87.8719677970105, None]"
O=C(NC1CC1)NC1CC1,"[None, 89.8599163089495, 99.7651458739814, None, None, None, None, None, None, None, None, 94.4175141759997, 100.858266552004, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)[C@@H]1CCOC1=O,"[99.5756381559961, 104.679796362022, None, None, None, None, None, None, None, None, 92.8368190050312, None, None, 109.724968722054, None, 98.0012180750475, None, 96.1676367770398, None]"
C[C@]1(C(N)=O)CC=CCC1,"[None, None, 99.138891891993, None, None, None, None, None, None, None, 99.0560607040238, None, None, 111.734880049009, None, 81.4952213390232, None, 106.70100285102, 106.830269705014, 83.6908753300085, None, 96.1757943940192, None]"
O=CN1CCC[C@@H]1O,"[None, 99.3497349160314, None, None, None, None, None, None, 93.8684438010305, 91.3169922070161, None, 98.1612328700359, None, 99.1934851750336, None, None, 108.264127770032]"
CC1(C(N)=O)CCCC1,"[77.9748958490294, 81.288143369011, None, None, None, None, None, None, None, 99.4965720220174, None, None, 111.489524030022, None, None, None, None, None, None, None, None, None]"
CCCOCCOC(N)=O,"[90.2583845240492, 85.9022170460612, None, 86.3891640299732, None, 93.1217080910253, 99.5116322380151, 107.457778704999, None, 99.9433584299238, None, None, 98.1104046410572, None, 94.0328511590791, None, 94.8561429670693, None, 99.0246852540317, None, 113.410956588022, None]"
C[C@@H]1CCC/C1=N\N(C)C,"[None, None, None, None, None, None, 54.9233527339802, 66.8384936260026, None, None, 100.725234644019, None, None, None, 97.0950950790167, None, 96.798283322017, None, 82.8594259050389, None, 93.4931934190148, None, None, None, None, None]"
O=COC[C@@H]1CC=CCC1,"[None, 102.354875517006, 96.3125913559948, None, None, None, None, None, None, None, 98.1518202350239, 96.6495636890358, None, None, 84.8787498670413, None, 108.106623011038, 108.129840844015, 83.5948664530369, None, 97.7157014800193, None]"
C#C/C(C)=C/CCC(C)=O,"[None, 133.607961262001, 91.0791662960458, None, 100.426540360024, 63.8289604620033, None, 86.0722719849886, None, 126.648886452022, 87.9629566020305, None, None, 107.379967589017, 78.8822738630213, None, 89.6697810820372, None, 95.0174127800189, None, None]"
C#C/C=C/CCC(C)=O,"[None, 137.964128739954, None, 102.142777475042, 65.3801627100106, 84.0836959640155, 86.1889886590149, None, 127.711259189015, 100.390772347043, 107.888249879018, 80.4033556790333, None, 90.7854920840382, None, 95.0688685180316, None, None]"
CC(=O)CCC#CCO,"[None, None, 85.6750587879927, None, 124.772634542015, None, 119.559917279013, 82.312865565992, 95.061338410015, None, None, None, None, 88.5867005480251, None, None, None, 104.693601560023]"
C=CC/N=C/c1ccco1,"[None, 80.6775771120187, 63.7611894899247, None, 112.941579855994, None, None, None, None, None, 109.536088513031, None, 106.712298013027, 69.729427589016, None, 101.526563637029, 119.199727113031, 118.365767652032, 117.841797637035]"
CCNC(=O)C(C)=O,"[81.9031021889921, 106.156325039004, None, None, 81.5661298560225, None, None, None, None, None, None, None, 115.055657677007, 93.2892529940303, None, None]"
N=NC(=O)c1ccncc1,"[None, None, None, None, None, None, None, None, None, None, None, 113.042608805024, 106.802659309013, None, None]"
CC1(C)CC[C@H](C(=O)O)C1,"[84.7701908099944, None, None, None, None, None, None, 111.251698119016, None, None, None, None, None, None, None, None, 95.951773681014, None, 95.928555848037, None, None, 111.146276607032, 96.6407785630223, None]"
ON1CCNCC1,"[63.8628459479891, None, None, None, None, None, None, 71.2881599450043, 94.2505967820287, None, 91.5585831720125, None, 99.9596736640253, None, None, None, None]"
CN1CCN(O)CC1,"[87.2582639950262, None, None, None, 65.8984851439861, None, None, None, 92.0160372330346, None, None, 91.8189994069971, None, 95.0977339320301, None, 71.9959900970007, None, None, None, None]"
CCCCC/C=C(\C)CC,"[88.7799733200009, 87.4835397259211, 88.0997535639704, 72.2846442369853, 98.7322660599852, None, 97.3523737689735, 95.7610109449963, 75.5903616489859, 100.120315968012, None, None, 96.6696439770208, None, 97.2839752880035, None, 97.2136942800026, None, 82.4088744429993, None, 106.303789654024, 86.4393647500248, None, None, 85.1761891330038, None, 99.6848247220415, None, None]"
CC(C)N[C@H](C#N)C(C)C,"[82.9730050340018, None, 84.2004126380061, None, None, None, None, 89.1345159049975, None, None, None, None, 91.0597135169879, None, None, None, 96.6884692470089, None, 96.237917785005, None, None, None, None, None, None]"
C[C@@H]1CCCC12OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 99.4890419140364, None, None, None, 95.6995150630089, None, 95.102126495019, None, 96.6407785630223, None, None, None, None, None]"
C/C=C/[C@@H]1O[C@@H]1C,"[102.294007143982, None, None, None, None, None, None, 86.0446615890226, None, None, 106.748066026008, 107.680544400008, None, None, 98.053301322023, None, None]"
CC/C(C)=C/OC,"[74.0699073419723, None, None, None, 99.2104279179908, 57.2413709800133, 99.8743324400267, None, None, 84.0585956040075, None, 85.5614796589941, None, None, 106.960164068007, 95.3983107430203, None, None]"
Cc1cc(C[C@H](C)O)n[nH]1,"[111.288721149994, None, None, 110.545122985016, None, None, None, None, None, None, 89.8737215070217, None, None, 119.074225313027, 90.5865717310054, None, None, 101.380354040005, None, None, 106.446234197021, 103.321866886026]"
CC(=O)/C(CCO)=N/O,"[None, None, None, None, 76.0001250260214, 97.4339499390172, None, 65.6311663100189, 94.6145520020373, None, None, 88.1355215770228, None, 92.1233412720491, None, 106.810189417029, 82.7665545730236]"
O=CC=C1CC1,"[None, 95.8865127450361, None, None, None, None, None, 109.381721299029, 94.9904298930157, None, None, None]"
CCOC[C@H](N)CC,"[87.5481731530433, 86.3897915390073, 87.4088661550383, None, None, None, 89.6773111900182, 101.30003288803, None, None, 93.7711799060264, None, 94.7664091800106, None, None, 101.648927892041, None, 98.5904490260223, None, 99.6547042900105, None, None]"
CCc1ccc(N)cc1C,"[76.5272325860461, 100.860776587997, None, None, None, 105.39703914903, None, None, 101.662105581007, None, 99.3497349160314, None, None, 85.5608521500313, None, 110.34808515905, 111.854734268027, 91.252986289035, None, 111.379709955049, 89.851131183043, None, None]"
CC(C)CC(C)(C)C#N,"[86.4061067730018, None, 86.6087921799894, 76.6684221109749, 77.538777093989, None, None, None, None, None, None, 93.7592572350208, None, None, None, 97.3235083550107, None, None, None, None, None, None, None]"
CC(C)C[C@H](C)CC#N,"[86.8020649520008, None, 86.6514627919887, None, None, None, None, None, None, None, None, 94.2298889850097, None, None, None, 98.3739584210338, None, None, 100.894662074019, None, None, 92.2431954910318, None]"
CCCC(N)N,"[88.3156166600318, 87.8274146579803, 81.1777017850044, 83.6118091960298, None, 100.281585781033, None, None, 96.2768233430138, None, 97.6385178730358, None, 89.1922467330301, None, None, None, None]"
N#C[C@H](O)CO,"[None, None, None, None, 97.1948690099788, None, 107.116413809005, 94.5605862279952, None, 104.298270889986]"
N#CCC[C@@H](N)C(=O)O,"[None, None, 82.8769961569232, None, None, None, None, 110.074491234992, 91.9231659010194, None, 98.5270706170039, None, None, 101.156333327, None, None]"
O=C[C@@H]1CC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, 95.1742900300152, None, 98.0156507820467, None, None, 103.612403553042, 97.3015455400305, None]"
C=CC[C@]1(C)CCC(=O)O1,"[None, 100.658718689973, None, None, None, None, None, None, None, None, 109.668492912018, None, 105.765386932028, 85.2979258790174, None, 101.330780829024, None, None, 97.071877246004, None, 92.6021306390174, None]"
O[C@@H]1N=Nc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 104.705524230993, None, 113.360755868006, 111.521526989012, 111.510859336004, 112.039849422988]"
CCNC(=O)C=C(C)C,"[83.1072919599838, 94.2060436429629, 93.0683698260173, None, 98.0256909260214, None, None, None, 100.923527488017, None, None, 90.9097388660099, None, 104.164611473003, 105.826255305017, 85.2276448710165, None, None, None, None, None]"
C=C1C[C@](C)(CC)OC1=O,"[None, None, None, None, None, 91.0942265120434, None, None, None, None, 110.565830782035, None, 82.1597533700219, None, 101.226614335037, None, None, 98.2591242740384, None, 99.5474002510318, None, None]"
Cc1noc(N(C)C)c1C,"[108.967565358969, None, None, None, 103.847091918984, None, None, None, 108.885361680033, None, 92.9560457150155, None, None, 90.8884035600281, None, None, None, None, None, 88.7749532480135, None, None]"
COCC#CC(=O)OC,"[85.3104760589501, 70.2728503828925, 119.828491130977, None, None, None, 96.2674107080019, 93.2277571120073, 96.0333498509864, None, None, 77.5720350710121, None, None, None, None]"
ON/C=N/c1ccccn1,"[63.0564968830274, 89.1000029099776, None, 100.966825609051, None, None, None, None, None, None, 73.7969409270194, 79.7789842240402, 99.8567621880354, 113.289847351042, 110.400795915024, 113.102849669015, 105.567721597027]"
COC[C@@H]1C[C@@H]1N,"[85.5646172039862, 83.1963982380085, None, None, None, None, None, 94.9414841910322, None, None, 94.45014464406, None, None, 107.674896819058, None, None, 93.953785025029, None]"
CCOCO[C@H](C)CC,"[87.5889612380473, 85.3857771390096, 88.5590901520235, 89.1671463729864, None, None, None, 89.777085121016, 101.082914774007, None, None, 93.5892022960221, None, 95.4635716790339, None, None, 100.148553873012, None, None, 97.9453697740101, None, 100.001716767026, None, None]"
C=C1CCC[C@@H]1[C@H](C)O,"[None, None, None, None, None, None, None, None, None, 109.128207662991, None, 83.7787265900007, None, 96.6131681670207, None, 97.4584227899911, None, None, None, 102.516145329991, None, None, 105.644277695012]"
COC1=CC(=O)OC1,"[71.4337420329934, 110.442839018025, None, None, None, None, None, None, 99.1144190410192, None, None, 119.051634989013, 84.4658489450137, None]"
CCOC1=CC(=O)OC1,"[91.5529355910268, 73.0420475999992, 110.902175606042, None, None, None, None, None, None, 101.825257921024, None, None, 96.6934893190319, None, 118.966293765014, 84.462711399986, None]"
COC1=CC(=O)O[C@@H]1C,"[71.1952886130248, 110.692587600001, None, None, None, None, None, None, None, 99.0359804160032, None, None, 118.74980315999, None, 102.305302305989, None, None]"
CC1=CC=COC=C1,"[None, None, None, None, None, None, None, None, 79.6164593929868, None, None, None, None, 106.936946234995, None, None]"
CC1(C)CCCC[C@@H]1NN,"[88.6933770780055, None, None, None, None, None, None, None, 64.9710268420448, None, None, None, None, None, None, None, 97.533723870015, None, 96.8340513350337, None, None, None, 96.443113228022, None, None, 76.399848259011, 78.7925400760339, None]"
OC[C@@H]1CCC[C@@H]1O,"[96.2190925149812, None, None, None, None, None, None, None, 104.855498882006, 92.2971612650026, None, None, 95.5482853939983, None, 95.2226082230002, None, 95.6260965100159, None, None, 103.014387476018]"
NCC/C=C/C(=O)O,"[87.2042982209841, 66.291305777993, 102.155327654975, None, 107.401302894999, None, 110.687567527978, 105.117797643986, None, 89.4024622479987, None, 81.4036050250048, None, 108.038852038995, 111.87544206501, 112.797880295]"
N#CCCNO,"[None, None, 79.1797131289838, 72.2363260440359, None, 92.9987163270148, None, 95.9938167840149, None, 80.8808900280047, 73.2899136550155]"
C/C=C/CN1CCNCC1,"[101.975860081, None, 92.9372204450274, 67.0712994650213, None, None, None, None, None, None, 86.7863772270404, None, None, 106.490787336051, 108.421005020029, 78.7398293200243, None, 91.4399839710266, None, 91.645806923042, None, 95.5614630830364, None, None, None, None]"
C=C(C)OC(=O)CCC,"[None, 103.618051133992, 101.899931492013, None, None, None, 84.9917014870058, 89.6817037530071, 112.910831915036, None, 89.7155892390285, None, None, 92.4214080470099, None, 97.8330456630084, None, 100.33931660903, None, None]"
C=C(C)OC(=O)CCCC,"[None, 103.640013949043, 103.179422343029, None, None, None, 85.3236537480238, 88.0401402090139, 89.5279640480029, 112.928402167027, None, 89.7042940769857, None, None, 92.1911122440563, None, 98.159977852039, None, 97.2532273470455, None, 99.7231027710162, None, None]"
CCNN1CCOCC1,"[82.5538290220257, 65.8903275269353, 62.9780582580115, None, None, None, None, None, None, 100.342454154022, None, None, 90.3619235090375, None, 79.6403047350337, 92.9547906970187, None, 95.7672860350161, None, None, None, None, None]"
CCCC1(C=O)CCC1,"[None, 86.7706895020087, 77.9215575840214, 82.9843001960089, None, None, None, None, None, 100.410225126029, None, None, 97.5249387440372, None, 96.4882938760506, None, 87.325407458035, None, None, 97.9736076790459, None, None, None]"
CCCC1(CO)CCC1,"[88.7592655229818, 86.2843700269881, 88.1235989060172, 85.5696372760092, 95.3161070639782, None, None, None, None, 100.176791778012, None, None, 96.564849974, None, 96.1952471730057, None, 94.0083783079982, None, None, None, None, 98.142407600012, None, None, None]"
OCCCc1ccn[nH]1,"[96.0666078280095, 87.6084140169982, 79.247484100991, 110.318592235982, None, None, None, None, None, 103.720962610017, 94.272559597009, None, 96.9921836030268, None, 86.6533453190196, None, 118.712152620014, 114.904428008032, 106.097966702008]"
CCCC/C=C/N=C=O,"[89.0090141049933, 88.0784182579886, 72.0599960149818, 103.495686878979, None, 106.770656350022, None, None, 100.209422246001, None, None, 96.8290312630107, None, 97.693111156005, None, 81.5830725990154, None, 109.32461798003, 105.208786449006]"
O=C=NC=C1CCCCC1,"[None, None, 108.604865157028, None, None, None, None, None, None, None, 105.91598909204, 83.4398717300358, None, 98.0313385070071, None, 97.619692603012, None, None, None, None, None]"
CC/C=C/C=C/[C@H](C)O,"[70.3613291519544, 100.402067508978, None, 115.695089347998, None, None, None, None, 100.447248157007, None, None, 77.9912110829882, None, 107.032327603003, 108.067717452993, None, 108.751074754016, None, 101.432437287017, None, None, 104.591945101994]"
CCCC(=O)OC(C)=O,"[89.7752025940207, 84.6089209970092, None, None, 95.7754436519955, 94.7149534420334, 93.768669869997, None, 100.282213290031, None, None, 97.7207215520423, None, 91.5441504650489, None, 96.7763205070368, None, None]"
OC[C@H](O)/C=N/O,"[97.4665804070062, None, None, None, None, 63.0577519009886, 104.804043143993, 93.0934701860253, None, None, 106.161345111027, 105.840060503017, 82.1854812390282]"
CO[C@H](C)C(=O)[C@H](C)O,"[84.5555827320368, None, None, None, None, None, None, None, 95.2702989070225, None, None, None, 101.278070073014, None, None, None, 100.461053355008, None, None, 104.970333029002]"
CCc1[nH]c(C)c(C)c1C,"[73.5923729929652, 107.859384464913, None, None, 109.948361925989, None, 108.693971435017, None, 108.840181032005, None, 99.5649705030231, None, None, 82.8393456170182, None, 85.7767152460214, 84.912007843993, None, None, 88.3369519660136, None, None, 88.0602204969989, None, None]"
CCc1cc(C)c[nH]1,"[75.3569283010045, 107.955393341956, None, None, 108.505718734993, None, None, None, 99.5266924540127, None, None, None, None, 117.336652892026, 89.6333855600221, None, None, 117.905803555016, 90.4409896430162]"
CCc1cc(C)[nH]c1C,"[None, 106.28872943799, None, None, 110.095199031975, None, None, 110.17803021998, None, 99.7984038510044, None, None, None, None, 117.192953331033, 85.7145918549999, None, None, 87.0995042179989, 84.8931825740406, None, None]"
CCC(=O)/C(=N\O)C(C)=O,"[84.9258130419582, None, None, None, None, 62.3323514970009, 86.1381604299649, None, None, 100.818105975998, None, None, 89.247467524962, None, 75.8087347810053, 94.6816954650104, None, None]"
C=CCC1=CCOC1=O,"[None, 88.3331869119875, 97.2300095139971, None, None, None, None, None, None, 109.864275720023, None, 106.409838675006, 77.6159607010082, None, 115.750937648999, 78.6770784200043, None]"
CC#CC[C@H](C)C(=O)OC,"[126.045222793976, None, 124.967789841021, None, None, None, None, 100.912859835009, 94.2813447229868, 90.2834848840215, None, None, 88.603643291018, None, None, None, None, None, 98.2559867290106, None, None]"
C=C1C=C(OC)C[C@H](C)C1,"[None, None, None, 103.407208109989, 56.9520893310303, None, None, None, None, None, 111.019519789031, None, 110.249566246013, 99.1244591850295, None, None, 86.3044503150088, None, None, 100.591575226999, None, None, 88.1662695180165, None]"
COC1=C(C)CC=CC1,"[55.2465198689847, 97.5418814870301, None, 103.741042898038, None, None, None, None, None, 94.9866648390252, None, None, 86.445639840009, None, None, 74.3874268960267, None, 108.780567677013, 108.705266597024, 75.5288657670341, None]"
CCCOCC#CCO,"[90.3612959999678, 86.0233262829695, 86.2642897389675, None, 118.533940063964, None, 120.212526639007, 81.2642980268928, 100.045014887988, None, None, 98.0645964839945, None, 94.0635991000372, None, 80.7535057010053, None, 81.8384687620126, None, 103.173774762007]"
C/C=C/C=C=C(C)C,"[102.326637612042, None, None, None, None, None, None, 82.2758425350141, None, None, 107.101353593043, 108.667616057012, None, 90.1849659710206, None, None, None, None, None]"
C/C=C(\C)C=C=C(C)C,"[101.428044723992, None, 100.206284701009, None, None, None, None, None, 80.8363368890102, None, None, 106.703512887013, None, None, None, None, 89.9314523349116, None, None, None, None, None]"
CC(C)CN=C(N)N,"[89.1389084680221, None, 76.0817011959938, 82.9704949980081, None, 98.319365138029, None, None, None, None, 96.4820187860308, None, None, None, 86.8510106540199, None, None, None, None, None]"
COC(=O)C(C)(C)[C@H](C)O,"[None, 101.982762679983, None, 91.1607424660182, 81.7311647229982, None, None, None, None, 98.5025977659944, None, None, None, None, None, None, None, None, None, 100.240170186995, None, None, 104.763255058989]"
CON=C(C(C)=O)C(C)=O,"[58.000029361024, 53.4248612420182, None, 86.2053038930094, 88.6268611240307, None, None, None, None, 97.5023484200229, None, None, 94.6396523620452, None, None, None, None, None]"
CC(C)Cc1nnc(N)o1,"[88.7900134640112, None, None, None, None, None, None, 118.15868968202, None, None, None, None, None, 95.8206243000241, None, None, None, None, None, 90.4773851649957, None]"
CC1=CCCCC1(C)C,"[99.163992252001, None, None, None, None, None, 72.827439522006, None, None, 87.8054518430358, None, None, 107.378712571021, 82.1967764010354, None, 96.1933646460461, None, 97.8299081180163, None, None, None, None, None, None, None]"
CC(C)(C)C1(O)CCCC1,"[85.4930811779527, None, None, 78.6337802990067, 93.245954872997, None, None, None, None, None, 99.4187609059998, None, None, None, None, None, None, None, None, 101.729249044016, None, None, None, None, None, None, None, None]"
CCCC[C@H](N)C(=O)NO,"[89.2738229030025, 86.2529945769603, 88.4248032259702, None, None, None, None, 81.0019992649843, 75.2113462129441, 98.9299313950212, None, None, 97.0775248269897, None, 95.9084755600164, None, 96.585557771019, None, None, 98.3243852100163, None, 85.8011880969953, 76.729917992998]"
C=Cn1ccnc1C#N,"[None, 97.8832463830243, None, None, None, None, None, None, None, 111.079760653022, None, 109.943341854037, 118.864009798023, 116.343306145038]"
C=Cn1ccnc1C=O,"[None, 101.061579467918, None, None, None, None, 104.019029385014, None, None, 110.517512589015, None, 111.335156816019, 118.004322468017, 115.896519737024, None]"
C#C[C@H]1[C@@H]2C=C[C@H]1C[C@@H]2O,"[None, None, None, None, None, None, None, None, None, None, None, 130.966148372001, None, None, 112.858121159026, 112.745797048025, None, 95.0983614410285, None, None, 100.980630807016]"
CCCC(CCO)CCO,"[87.9874294529687, 87.0455384439568, 82.9698674890097, 86.8472455999938, None, None, None, None, None, 99.7745585089933, None, None, 96.6144231850175, None, 97.1923589739851, None, 91.8873978880027, None, None, None, None, None, None, None, None, None, None]"
CCC(CCO)CCO,"[88.2547482869715, 82.2055615270132, 86.3916740660026, None, None, None, None, None, 98.3664283130172, None, None, 96.4016976340195, None, 91.6175690180063, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1N=COC1=O,"[None, None, None, None, None, None, None, 101.931306942005, None, None, None, 111.985883649017]"
CC1=N[C@H](C)C(=O)O1,"[109.888748570997, None, None, None, None, None, None, None, 93.8056929010463, None, None, None, 101.817100304044, None, None]"
CC(C)(C)NC(=O)O,"[None, None, None, None, 105.402686730016, None, None, None, None, None, None, None, None, None, None, None, None, 111.955135708023]"
CC(C)NC(=O)O,"[None, None, None, 106.33140004999, None, 111.978353541, None, None, None, None, None, None, None, 110.132222062989, 112.124563137988]"
CC(C)CNC(=O)O,"[88.6657666819682, None, None, None, 105.58466434002, None, 112.105737868, None, None, None, 95.7170853150002, None, None, None, None, None, 109.662845331032, 112.136485809029]"
CC(C)N(C(=O)O)C(C)C,"[None, None, 90.6599902839984, 98.6249620210422, None, 107.81483132599, None, None, None, None, None, None, 93.3664366010138, None, None, None, 111.331391762029, None, None, None, None, None, None, None]"
C[C@H](C=O)c1ccco1,"[None, None, None, None, None, None, None, None, None, 100.919134924993, None, None, None, 89.2286422550095, 118.331882166011, 118.397143101989, 118.121039142008]"
C1=CC(C2=CCC=C2)=CC1,"[None, None, 124.589401914014, None, None, None, None, None, None, None, None, 114.499057194021, None, 114.451994019033, 75.9154113110213, None, None, None, None, None, None]"
N[C@@H]1C=NC=NC1=O,"[None, None, None, None, None, None, None, None, 100.40771509, None, None, 102.31094988701, 104.655323511012]"
Cn1cccc1CC(N)=O,"[78.8960790609865, None, None, None, None, None, 75.3487706840251, 104.51727153104, None, None, 93.0031088900394, None, None, 117.850582763049, 117.738886161045, 117.475959890031, 84.2744587000332, None, 115.003574430031, None]"
N#CC(C=O)C=O,"[None, None, 65.6110860219983, None, None, None, 82.196148892037, None, None]"
O=c1[nH]ncc2cn[nH]c12,"[None, None, None, None, None, None, None, None, None, None, None, 107.256975825007, 109.628332336012, 116.394761883015, 109.851098031021]"
C/C=C/C(C)=C/C=O,"[101.820865357963, None, None, 97.7257416239583, None, 97.9792552599959, None, 81.1293835920194, None, None, 105.595331992993, 108.614277792004, 88.92555540799, None, None, 110.816834382008, 86.6859757870086]"
NC(=O)NC(=O)C1CCC1,"[105.695105924027, None, 107.459661231995, None, None, 90.2094388220301, None, None, None, None, 115.006711975023, None, 116.67902346001, 90.5194282680322, None, None, 99.0761409920088, None, None, None]"
C/C=C(C)/C=C\C(=O)OC,"[100.858894061002, None, None, 107.435815889983, None, 98.8031745769846, None, None, 50.4266232399904, 80.7440930659934, None, None, 105.075754540985, 87.8330622390017, None, None, 94.7030307709922, 103.091571083001, 98.0263184350198, None, None]"
NCCCn1cncn1,"[86.3791238859986, 82.3963242629953, 84.135779210991, 98.9205187599737, None, None, None, None, None, 95.3468550050075, None, 88.0947334920188, None, 96.2448203839876, None, 91.4424940070202, None, 114.132591938019, 113.038216242]"
Cn1cccc1CN,"[79.0893518329979, None, None, None, None, None, 73.5465648360452, None, 93.710311532966, None, None, 117.548750934026, None, 117.222446254029, 80.9298357300238, None, 99.627721403043, None]"
CC(=O)Cc1cccnn1,"[86.3282956570199, None, 74.4589629220245, 94.9006961059925, None, None, None, None, None, None, 94.6459274519937, None, None, 85.3569117250112, None, 111.643891243989, 111.139374008014, 108.107878028999]"
COC(=O)[C@@H]1CC=CN1,"[None, 100.887759475001, None, None, None, None, None, None, None, 98.4523970460141, None, None, None, 82.3191406560118, None, 116.19897907501, None, 83.4511668920073]"
C=C1OCCCCO1,"[None, None, None, None, None, None, None, None, 115.045617532997, None, 97.0969776060119, None, 98.4774974060221, None, None, None, None, None]"
C=C(OC)OC(C)C,"[None, 101.742426733019, 51.5881423989827, 103.973848736985, 53.242883632014, None, None, 114.364770268039, None, 98.7310110420241, None, None, 96.3514969140393, None, None, None, None, None, None]"
C=C1OCCCCCO1,"[None, None, None, None, None, None, None, None, None, 114.809046640023, None, 95.0883212970182, None, 95.7472057469955, None, 94.9207763940132, None, None, None, None, None]"
O=C[C@@H]1CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, 88.350129655016, None, 97.8324181540456, None, 97.8901489820425, None, 88.8408416930255, None, 90.7114460220468, None]"
C=C(C)OC(=C)OC,"[None, None, 61.1676947929808, None, None, None, 51.8774240480014, 113.326870381984, None, 88.7799733200009, None, None, 114.283194097995, None, 96.6815666479907, None, None]"
C=COC(=C)OC=C,"[None, 63.3300908070144, 79.026600932978, None, None, None, None, 113.487512686007, None, 109.956519543004, 115.29473860601, None, None, None, None]"
C=C1OC(C)(C)C(C)(C)O1,"[None, None, None, None, None, None, None, None, None, None, 115.760977793045, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@@H]1CCCC(=O)C1,"[88.4586887119916, 87.7671737939897, None, None, None, None, None, None, None, None, 100.245817768016, None, None, 96.4242879580338, None, 97.3561388229997, None, None, 98.5666036840111, None, 97.1666311050144, None, 89.5336116290243, None, 90.2238715290294, None]"
Nc1ccc2[nH]cnc2n1,"[106.181425399012, None, None, None, None, None, None, None, None, None, None, 94.6547125780072, None, 112.672378494996, 111.025167370017, 91.8146068440082, 113.956889417999]"
C=CC(=O)N1C[C@@H]1C#N,"[None, 101.172021051996, None, None, None, None, None, None, None, 110.819344418002, None, 108.734132011023, 104.503466333003, None, None]"
N#C[C@@H]1CN1C(=O)C1CC1,"[None, None, None, None, 85.6236030500156, None, 101.630102622017, None, None, None, None, None, 105.051909199045, None, 105.472340229018, None, None, None, None]"
CCC(=O)N1C[C@@H]1C#N,"[85.7302795799959, 90.1830834439897, None, 85.6330156849918, None, None, None, None, None, 100.696996739019, None, None, 90.3575309460129, None, 104.949625232018, None, None]"
CN(C)C(=O)n1ccnc1,"[None, None, 92.9152576300115, None, 81.4048600430373, None, None, None, None, None, 92.7646554700351, None, None, None, None, None, 117.644132302035, 115.72081721704, 113.606739396027]"
C=CCNC(=O)/C=C/C,"[None, 91.9570513870052, None, 98.4134914879697, None, 100.744059913971, None, 102.602741572022, 109.342188232021, None, 107.28395871201, 77.5431696570136, None, 107.239405573016, 109.416861803011, 108.393394623991, 85.5526945330163, None, None]"
C[C@@H]1CC[C@H](C#N)C1=O,"[None, None, None, None, None, None, None, None, None, 101.004476149027, None, None, None, 97.7690397450273, None, 98.2892447060337, None, None]"
CCN(CC)N1CC1(C)C,"[82.8117352210166, 66.6452208539556, None, None, 54.797850933976, None, None, 94.6402798709723, None, None, 99.2361557870328, None, None, 93.1286106900079, None, None, None, None, None, None, 104.472090883011, None, None, None, None, None, None, None]"
CC1=NCCNC1=O,"[99.5467727420333, None, None, None, None, None, None, None, 90.5740215510371, None, None, 81.6903766380298, None, None, None, 106.997187099021]"
O=c1ncc(CO)c[nH]1,"[None, None, None, None, 103.749828024016, 83.3608055959858, None, None, None, 101.537231290002, 82.1327704830187, None, 105.514383332019, 111.082898198014, 101.026438964007]"
Cc1cc(C#N)n(C)c1,"[None, None, None, None, None, None, 82.9849277050074, None, None, None, None, None, None, 93.1555935770111, None, None, 118.151787083037]"
C=C(C=O)OC(C)=O,"[None, 96.6464261439724, None, None, 83.2384413410093, 97.7351542590058, None, 113.294867422994, None, 91.242946144989, 97.4483826460165, None, None]"
C=C[C@H](CCCCC)OC,"[None, None, None, 89.1225932339919, 87.7069329299991, 87.5174252119782, 89.204169404, None, 85.5244566280162, 109.394271478997, None, 107.36867242701, None, 98.3557606600084, None, 97.2965254680075, None, 97.3147232289972, None, 96.3263965539956, None, 100.127218566995, None, None, 95.2188431690097, None, None]"
Nc1ccc(C=O)cn1,"[110.447231581014, None, None, None, 103.412855691046, None, None, None, None, 99.7839711440409, None, 113.517005609039, 111.930035348051, 89.8812516150383, 105.865788372024]"
C=CC/N=C/C(C)C,"[None, 87.5324854280115, 60.9223387739939, None, 87.8518875089899, 76.6621470209908, None, 109.537971040027, None, 106.651429640038, 74.6522356940359, None, 96.0684903550404, 82.3078454940403, None, None, None, None, None, None]"
CCc1cccc(N=O)c1,"[79.0981369590114, 101.772547164978, None, None, None, None, 54.0611553679812, None, None, None, 100.381987220993, None, None, 86.9181541170288, None, 110.729610631014, 111.519644462017, 113.611131959016, 112.816705564988]"
CC(C)C=C=CC(C)C,"[75.5012553709968, None, None, None, None, None, None, None, None, None, None, 82.6291301020139, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)NC[C@@H]1CCCO1,"[89.3146109880065, None, 101.695363557995, 100.410852634992, None, None, None, None, None, None, 97.3555113140013, None, None, 109.56495392703, 92.1653843750143, None, None, 96.3878924360187, None, 97.2456972390288, None, 93.0897051320348, None]"
CC1=NCC(C)(C)N1,"[104.992923353016, None, None, None, 82.2796075890046, None, None, None, None, None, None, 85.845113727027, None, None, None, None, None, None, None, None]"
C#CCO[C@@H]1CC(=O)N1,"[None, 119.029672173997, 71.9031187649855, None, None, None, None, None, None, 133.488734552017, 84.982916361028, None, None, 100.608517970028, None, 110.875820228002]"
C#C/C=N/NC(N)=O,"[None, None, None, None, 85.4573131650074, 106.143774859035, None, 126.789448468023, 104.88436429604, 96.3232590090392, 113.354480778022, None]"
COC1=C(C)C[C@H](C)C1=O,"[65.1912825009881, 103.943100796027, None, 108.20012185198, None, None, None, None, None, None, 97.0335991970293, None, None, 81.590602707032, None, None, 78.8816463540229, None, None, None, None, None]"
CN[C@H](C)C(=O)N(C)C,"[83.8057094770039, None, None, None, None, 91.207178132008, 89.8919192679757, None, 92.6642540300389, None, None, 95.9473811180251, None, 100.81559594004, None, None, 91.3571527830217, None, None, None, None, None]"
C#C[C@]1(C)C[C@@H]1C=C(C)C,"[None, None, None, None, None, None, None, 97.83241815401, None, None, 127.91080705101, 98.6864579030296, None, None, 107.010992297022, None, None, 105.598469538021, 86.1996563120236, None, None, None, None, None]"
CCON(OCC)OCC,"[88.9920713619647, 58.268603212988, 40.2465447329747, None, None, None, None, None, None, None, None, None, 95.2728089430161, None, None, None, None, None, None, None, None, None, None, None]"
Cn1cccc1CCCO,"[76.7010525790352, None, None, None, None, None, 75.3443781210362, 86.6960159310189, 96.6721540130144, None, 92.201152388031, None, None, 117.577616348024, 117.325985239018, 117.058666405015, 83.197653256041, None, 95.6160563660412, None, 90.8557730920391, None, 104.81157325201]"
C[C@@H]1OC[C@H](O)C(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 99.9659487540094, None, None, None, 95.8369395340186, None, None, 106.992167027033, None, 109.233001666012]"
C1C[C@@H]2CC[C@H](CN1)O2,"[None, None, None, None, None, None, None, None, None, None, 90.1090373820339, None, 96.5221793620364, None, None, 95.8463521690305, None, 96.1356338180136, None, None, 96.3502418960424, None, 93.6450505970238]"
CCCCN1C=CCN1C,"[88.9381055880297, 87.8719677970105, 80.6280039010012, 51.6728561140186, None, None, None, None, 56.8636105620396, None, 101.138763075009, None, None, 96.9507680090601, None, 97.7596271100154, None, 90.5928468210252, None, 109.342188232021, 115.37945232101, 74.3585614820283, None, 93.5772796250166, None, None]"
Cc1[nH]ccc1C[C@H](C)O,"[111.091683323992, None, None, None, None, 110.684429983021, None, None, None, None, 86.3954391200287, None, None, 91.7261280750175, 117.83364002002, 117.435171805027, 90.3456082750074, None, None, 101.352116135005, None, None, 105.63737509603]"
COC1=CC(=O)OC1=O,"[73.9312278530014, 110.078883798016, None, None, None, None, None, None, None, 98.4128639790426, None, None, 119.989760944034]"
CC[C@H](C)/C(=N/O)C(=O)O,"[89.8379534940406, None, None, None, None, 62.406397559028, 92.9824010930203, None, None, 99.4288010500102, None, None, 97.2946429410479, None, None, 100.817478467, None, None, 77.4609659780428, None]"
CC(=O)[C@H](C)C(=O)N(C)C,"[86.4249320430256, None, None, None, None, None, 92.9127475939822, 91.8039391909994, None, 94.3265253710154, None, None, None, 100.093333081009, None, None, 91.5767809330022, None, None, None, None, None]"
N[C@]1(CO)CCCNC1=O,"[None, None, 98.0878143170072, None, None, None, None, None, None, None, 104.858636427034, None, 92.2758259590208, None, 103.025055129026, 96.1293587280294, None, 95.1824476470302, None, 87.8983231750153, None, 105.414609401021]"
O[C@]12CCCN=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 96.5692425369889, 94.9872923479879, None, 92.8493691849995, None, 79.8373425609999, None, 86.9545496390082, None, 93.7165866229859, None, 97.9077192339982, None]"
C[C@@H]1CC[C@@H]2CCCN=C12,"[None, None, None, None, None, None, None, None, None, None, None, 99.9973242040372, None, None, None, 93.8257731890312, None, 97.219341861024, None, None, 94.5932166960198, None, 94.5172881070331, None, 81.0873404890186, None]"
O=C1CCC=C2CCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 90.6505776490221, None, 79.8593053760158, None, 113.133597610044, 86.1143150880251, None, 97.0950950790167, None, 91.909988212017, None]"
O=C1CCCC2=CCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 93.4116172490424, None, 98.2227287520233, None, 85.3600492700389, None, 116.175133733034, 80.4479088180278, None, 90.0299712480195, None]"
Cc1cc2c(cn1)CNC2,"[99.5831682639771, None, None, None, None, None, None, None, None, None, None, 90.913503920036, None, None, None, 105.29412767304, None, None, None, None, None]"
c1c2c(nc3c1CC3)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 109.695475799021, 92.2984162829994, None, 92.6805692639977, None, None, None, None, None]"
OC/C=C/c1cccnc1,"[76.8685974820046, 96.953278044911, None, 116.262357483992, None, None, None, None, None, None, 103.609893517012, 75.3368480130196, None, 107.313451635007, 102.747696151013, 109.81281998201, 112.088795125007, 106.433684017017, 105.866415881022]"
C#CCC(CC#C)C(N)=O,"[None, None, 73.8546717549807, None, None, None, None, 102.597721499999, None, None, None, None, 92.9573007330124, None, None, None, 117.158440336013, None]"
COC1CCN(N=O)CC1,"[85.4711183630082, 86.3659461970318, None, None, None, 47.6436208249898, None, None, None, None, 94.9559168980671, None, None, 94.9182663580195, None, None, None, None, None, None, None, None]"
C#C[C@]12CC=C[C@H]1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 131.402267127006, 84.029730190009, None, 111.912465096024, 111.857871813019, None, 95.971853968999, None, 96.3533794409989, None, 96.2718032710265, None]"
C=Cc1cccc(CC)n1,"[None, 110.940453654981, None, None, None, None, 97.3373135529759, 80.3337021799951, None, None, 109.523538332992, None, 104.711799321012, 112.316580892002, 110.24078112, 112.13774082699, 87.1748052979872, None, 100.346219208012, None, None]"
CC(C)NCC(C)(C)C,"[81.4318429299335, None, 80.596628451009, 83.3739832850238, 76.9187982020205, 87.3661955430033, None, None, None, None, None, 89.9063519750463, None, None, None, 92.2657858150461, 90.018048577014, None, 99.8191116480235, None, None, None, None, None, None, None, None]"
C1=CC2=CCN[C@@H]2N=C1,"[None, None, None, None, None, None, None, None, None, None, 111.720447342009, 108.486893465005, 113.121047430005, 64.3905810170122, None, 94.3397030600178, None, 101.345213535987]"
C=C(C#N)COCC(C)=O,"[None, None, None, 92.1886022079913, 71.9464168860188, 80.0845811069464, 79.0786841799892, 84.8523944890365, None, 112.474713159996, None, 80.4629690340255, None, 83.4511668920073, None, 93.9186445209751, None, None]"
CC(=O)CO/C=C(\C)C#N,"[87.7866265729763, None, None, 54.0385650440026, 101.599354680988, None, 101.288110216989, None, None, 94.4219067390243, None, None, 84.6666518250061, None, 109.490280356004, 87.6492021020022, None, None]"
NN1C(=O)CC(=O)NC1=O,"[87.9020882290771, None, None, None, None, None, None, None, None, None, 89.655975884072, None, 90.6254772890498, None, 119.416845227054]"
CN1CCC(=O)/C(=C/O)C1,"[81.671551368006, None, None, None, None, None, None, 114.537962751994, None, None, 92.021057305022, None, None, 91.4788895290354, None, 90.1033898010125, None, None, 80.3349571980276, 75.7666916780044, None]"
CCC(C)(C)[C@@H]1CCCO1,"[87.3586654350223, 83.9481540199653, 86.33394323797, None, None, None, None, None, None, None, None, None, None, 95.9141231410021, None, None, None, None, None, None, None, None, 95.898435416006, None, 96.5786551720008, None, 92.191112243985, None]"
CCC[C@@H]1CCOC1,"[89.0918452929982, 87.5782935850029, None, None, None, None, None, None, 99.815346594033, None, None, 96.8729568930425, None, 97.6190650940492, None, None, 96.8861345820449, None, 92.0480401920252, None, 92.0769056060236, None]"
CC1(CC#N)OCCO1,"[86.8886611939962, 78.7504969729973, None, None, None, None, None, None, None, 101.574881830014, None, None, 94.3936688339885, None, None, None, None, None]"
CC1(CC#N)OCCCO1,"[None, 77.6153331919741, None, None, None, None, None, None, None, None, 103.848974446015, None, None, 92.0938483490165, None, None, None, 100.47046599002, None, None, None]"
C=Cn1ccc(CC)c1C,"[None, 90.5690014789784, None, None, None, 106.598091374994, 77.5381495849906, None, 109.535461004033, None, 110.988144339039, None, 106.678412527041, 117.125182359025, 117.275157010039, 86.5008606320122, None, 99.7984038510401, None, None, 85.8062081690183, None, None]"
O=C/C=C/CCO,"[None, 97.1898489379915, None, 102.396291111009, 70.1153456240048, 95.9103580870116, None, 111.297506276043, 107.654189022039, 81.4569432900128, None, 93.6042625120198, None, 103.116043934011]"
CN(C)CCC=O,"[79.7783567150061, None, 79.0542113290153, 73.7235223740265, 83.4166538969874, None, 91.76754366902, None, None, None, None, None, 90.5545687720148, None, 88.6889845150166, None, None]"
CC#CC(=C(C)C)C(C)C,"[117.746416268991, None, 134.593150392011, None, None, None, None, None, None, 86.3596711070477, None, None, 83.1110570140456, None, None, None, None, None, 87.3950609570375, None, None, None, None, None, None]"
C=C(C)C#CCCCCC,"[None, None, 133.700205084982, None, 122.74578047196, None, 89.893801794971, None, 89.1928742419928, 111.159454295999, None, 89.1759314989999, None, None, 84.7482279950142, None, 97.9867853680126, None, 97.5299588159889, None, 97.0536794850142, None, 100.097098134999, None, None]"
CC1=C(C)C(=O)C(C)(C)O1,"[None, None, 111.003204555037, None, None, None, 75.5338858389858, None, None, None, None, None, None, 89.389284559032, None, None, None, None, None, None, None, None]"
C/C=C/C/C=C/CC(=O)O,"[101.513385948026, None, 86.1651433170038, 86.1199626690108, None, 96.2316426950208, 80.4453987819985, None, 111.68593434699, 86.8779935410232, None, None, 107.102608611004, 107.429540799999, 74.2531399700091, None, 107.17728218203, 109.090557123015, 79.6785827840083, None, None]"
CCCN/N=C(/C)C(=O)O,"[90.6235947620189, 76.7920413839839, 79.2274038129704, 72.2400910979908, None, 103.198875122015, 99.7042775009924, None, 111.869166974991, 100.205657192011, None, None, 98.6193144399851, None, 84.6936347120093, None, 91.5780359509991, 85.816875822027, None, None, None]"
CCC(CC)CNN,"[None, 84.8618071240841, None, None, 78.4925907740778, 66.0108092551305, 66.012064273056, None, None, None, None, None, 93.9694727500965, None, None, None, None, None, 89.4884309811027, None, 77.1164635371279, 79.9910822661111, None]"
NNCCC1CCCC1,"[66.6521234530095, 66.6941665559747, 81.082947925994, 83.7824916439912, None, None, None, None, None, 80.1065439219979, None, 77.8042134009966, 90.5024855250036, None, 97.2544823650067, None, 93.2001467160056, None, None, None, None, None, None, None, None]"
CCCOc1cnccn1,"[90.4121242290178, None, 78.9023541510063, 106.198995651003, None, None, None, None, None, None, 100.199382102026, None, None, 98.0746366280405, None, 95.9185157040623, None, 107.037975183989, 108.821983271051, 107.10260861104]"
CC[C@@H]1O[C@H](C)C(=O)[C@@H]1O,"[89.5480443360235, None, None, None, None, None, None, None, None, None, 99.9389658670062, None, None, 96.4355831200053, None, None, None, 100.655581145016, None, None, None, 102.668630017034]"
CCOCC1CC1,"[87.2839918639612, 85.8062081689826, None, 94.1953759899898, None, None, None, 101.30379794202, None, None, 93.540256594003, None, 93.8031828650169, None, 105.932931834997, None, None, None, None]"
CCOC1CCC1,"[87.2683041390008, 84.7275201979594, 88.9901888349695, None, None, None, None, 101.293130288976, None, None, 93.4875458379934, None, 94.4796375669855, None, None, 99.1483045269693, None, None, None]"
C[C@@H]1O[C@H](C)[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, None, 100.650561073029, None, None, None, None, 100.066977703004, None, None, None, 102.354875517006]"
COCCCCC#N,"[84.8768673399747, 85.9222973340105, 87.1904930229832, 91.6100389100253, 83.8709704130175, None, None, 95.5319701600395, None, None, 92.8387015320265, None, 98.6444148000287, None, 97.67303086802, None, 92.3498720210122, None]"
CC[C@@H]1O[C@H](C)[C@H](O)C1=O,"[89.4125023920447, None, None, None, None, None, None, None, None, None, 99.8084439950504, None, None, 96.5234343800332, None, None, None, 100.046269906021, None, None, None, 102.197370758047]"
CCCC[C@H](O)CC#N,"[88.55030502601, 86.5529438789878, 88.9901888350052, None, None, None, None, None, 100.228247516025, None, None, 96.2002672450287, None, 96.0201721620197, None, 97.7935125960012, None, None, 104.417497600006, 93.953785025029, None]"
CCCCC(=O)CC#N,"[89.4388577700495, 87.9127558820145, 82.6397977550226, 87.2783442830111, None, 76.1344119520391, None, None, 99.5731281200381, None, None, 97.1126653310437, None, 97.0957225880151, None, 88.8810022690312, None, 88.7234975100365, None]"
C=CCC[C@H](O)CC#N,"[None, 97.7564895650233, 75.0933745210279, None, None, None, None, None, 109.609507066024, None, 104.523546620988, 82.0712746010312, None, 96.6815666480263, None, None, 104.283210674024, 91.6602396300055, None]"
CCCCCNCCCO,"[89.3158660060033, 87.1440573569935, 87.9780168179924, 82.1189652849822, 83.6130642139909, 85.3267912930159, 84.7363053240086, 89.6283654879991, 98.8809856930021, 100.085802973028, None, None, 97.137765691016, None, 96.2385452940034, None, 97.2500898020177, None, 91.4337088810424, None, 93.4442477170314, 90.8457329480288, None, 99.3836204020172, None, 90.847615475024, None, 105.390136549976]"
CCCCNCC[C@H](C)O,"[88.3294218579613, 87.7295232539778, 82.3021979129833, 83.6387920829616, 85.2477251589658, 85.2602753390055, None, None, None, 99.8486045710203, None, None, 96.0979832780016, None, 97.5079960010086, None, 91.9539138420131, None, 92.8951773419909, 90.7880021199962, None, 99.4990820580111, None, None, 101.284972671997, None, None, 106.678412527005]"
CCCCNC[C@H](O)CC,"[88.2390605620111, 87.5996288909847, 81.59311274299, 82.7759672079642, 85.98693076099, None, None, None, 90.2175964390095, 100.136631202007, None, None, 96.0389974320078, None, 97.3850042370338, None, 91.0013551800282, None, 92.9573007330124, 92.3417144040328, None, None, 104.95903786703, 98.6400222370041, None, 100.216952354018, None, None]"
O=C1CC[C@@H]1C1CC1,"[None, None, None, None, None, None, None, None, None, 92.1377739790126, None, 99.9389658670062, None, None, 104.93895757901, None, None, None, None]"
COc1ccc(C=O)[nH]1,"[53.524635173016, 108.66447851202, None, None, None, 113.040726277993, None, None, None, 98.0727541010096, None, None, 118.333764693006, 117.662330063025, 91.1845878080293, 86.177065988045]"
C=CCOC(=O)OC(C)C,"[None, 99.1401469100255, 79.427579184, 103.350732300024, None, 105.268399804034, 95.5815433710214, 89.503491197029, None, 110.495549774034, None, 107.969826049026, 82.8933113910246, None, 97.2889953600265, None, None, None, None, None, None]"
C=C(C)COC(=O)OCC,"[None, 100.726489662015, 96.5635949560031, 81.3006935489793, 102.838684955997, None, 103.398422984047, 94.4953252920172, 90.7415664540421, 110.873937701042, None, 89.0378795190274, None, None, 83.8985808090191, None, 96.5064916370403, None, 101.613159879024, None, None]"
Nc1ccc(O)cc1C=O,"[109.35913097505, None, None, None, 111.274915952029, None, None, 103.980751336003, None, None, 95.2106855520303, None, 112.228729632046, 111.13686397202, 79.7589039360196, 111.965803361032, 90.8676957630447]"
OC1=C2O[C@@H]2CC[C@H]1O,"[93.3093332820153, None, None, None, None, None, None, None, None, None, 46.5674428900317, None, 93.1982641890104, None, 96.1714018310303, None, None, None]"
COC(CC#N)(OC)OC,"[90.8105924440105, 91.8566499469377, 80.2389483210203, None, None, None, None, None, None, 95.7070451709899, None, None, 93.6149301649928, None, None, None, None, None, None, None]"
Cc1cccc([C@H](C)N)c1,"[102.381858404009, None, None, None, None, None, None, None, None, None, 89.7017840410277, None, None, 111.253580646011, 110.543867967019, 110.321102272011, None, 100.411480144026, None, None, 99.1181840950097, None, 109.903181278032]"
C/C(C=O)=C/C(=O)O,"[None, 91.6370217970285, None, None, 102.977364445004, None, None, 86.8001824250413, None, None, None, 108.939954963038, 112.571977055035]"
O=C1C=C(O)C[C@H](CO)C1,"[None, None, None, 113.784324443006, None, None, None, 94.3635484019933, None, None, 112.743287011995, 84.5587202769933, 85.844486217993, None, None, 92.1327539070253, None, 102.145915019999, 91.7606410700017, None]"
C[C@@H]1CC(=O)C=C(O)C1,"[None, None, None, None, None, None, 115.247675430986, None, None, 101.141273111003, None, None, None, 92.5280845769903, None, 114.303901895014, 86.7073110929904, 87.5751560400108, None]"
C[C@]1(O)C=CC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 101.058441923033, None, None, 103.89541011204, 106.554165745034, 110.635484281038, 89.5147863590361, None, 96.2423103480296, None]"
O=C1CC(=O)CC(CO)C1,"[None, None, None, None, None, None, 86.6301274860069, 97.9968255119872, None, None, 88.9613234210067, None, None, None, 97.7138189529884, 94.6716553210001, None, 103.518277202994, None, None]"
C[C@@H]1C[C@H](O)[C@H](C)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 98.9594243180181, None, None, None, 97.0530519760158, None, None, 104.699249141008, None, None, None, None, None, None, None, None]"
CC[C@H](C)OC(=O)COC,"[90.9938250720473, None, None, None, 100.513764111053, None, 87.4960899060321, 79.6202244470487, 85.9580653470629, 100.373202095051, None, None, 98.1863332300438, None, None, 101.780704782065, None, None, 85.6035227620663, None, 97.4527752090411, None, None]"
CCOCCCCC(=O)O,"[87.3680780699629, 87.949151403994, 86.0145411570273, 86.5485513159632, 89.8831341420336, 85.9179047709859, 96.108650930939, None, 111.695974491, 102.110147007053, None, None, 93.6751710290548, None, 93.3212559530209, None, 98.1756655770351, None, 96.5855577710547, None, 92.3492445120494, None, 113.095947069997]"
COCCCCC(=O)O,"[85.5934826180203, 84.8078413500063, 85.6192104869553, 88.8308015490152, 84.8549045250302, 95.0374930680039, None, 110.687567528013, 94.1821983009874, None, None, 92.6567239220222, None, 97.5230562170063, None, 96.0477825580213, None, 91.3282873690232, None, 112.056164656982]"
NCC(=O)OCO,"[84.189117475999, 87.2708141749945, None, None, None, None, 101.593079591003, None, 79.5781813440122, None, 92.9284353190139, None, 102.408213782014]"
CC/C(=N\O)C(C)(C)N,"[78.3840317169952, None, None, 63.2209042410047, 88.4229206989749, 66.2768730709581, None, 74.5982699199938, None, None, None, 89.2242496920206, None, 81.6665312960187, None, None, None, None, None, None, 100.644285983009, None]"
C=CC(C)(C)CC(N)=O,"[None, 94.5737639169975, 70.4178049619902, None, None, 86.3333157289715, 99.6289764210041, None, 108.082150159992, None, 105.420884491006, None, None, None, None, None, None, None, None, 112.261360099999, None]"
OCCC1C=CC=CC=C1,"[92.5952280399991, 83.7166031990149, 59.3792941430017, None, None, None, None, None, None, None, 99.2499609850337, 89.3961871580146, None, None, None, 67.0110586010307, None, None, None, None, None, None]"
CCCNC[C@H](O)CO,"[89.5166688859957, 81.7669327359792, 82.8117352209809, 86.7593943400016, None, None, None, 97.4672079160046, 99.2487059670012, None, None, 97.267660054009, None, 91.3377000039995, None, 92.028587413003, 89.7965379000025, None, None, 105.846963102, 93.6789360830096, None, 105.607254663999]"
CC[C@H](C)C(=O)NN,"[90.0274612119902, None, None, None, None, 82.2639198640086, 81.6489610440274, 100.659346199007, None, None, 97.9353296299998, None, None, 100.890897020028, None, None, 81.1300111010178, 83.4812873240026, None]"
C=CCOCC/C=C\CC,"[None, 95.6687671219795, None, 86.0390140080012, 71.2618045670352, 99.1326168020089, None, 97.5713744099913, None, 109.667237894021, None, 107.089430922038, 79.5581010560272, None, 93.8232631530376, None, 88.1700345720427, None, 105.794252346026, 105.700753505012, 85.7534974130087, None, 100.297901015027, None, None]"
CC/C=C\CCOC,"[74.2117243760423, 97.5663543379683, None, 99.0704934109874, 71.1883860140065, 85.9812831800043, None, 100.289743398012, None, None, 85.7704401560372, None, 105.711421158021, 105.771662022012, 84.3717225950373, None, 93.7272542760303, None, 95.2866141410169, None, None]"
CC(C)[C@@H]1NCCCN1C,"[86.8980738289725, None, None, None, None, None, None, None, 79.6666601129671, None, None, None, None, 93.768669869997, None, None, None, None, 96.4763712050094, 92.158481775996, None, 99.0661008479985, None, 90.6474401039944, None, 91.9357160809877, None, None]"
CN1OCCC[C@@H]1C#N,"[77.0330048400175, None, None, None, None, None, None, None, None, 96.1921096280137, None, None, 97.5494115950111, None, 105.40896182, None, 99.846094534991, None, None]"
C=CC(=O)OC[C@@H]1O[C@@H]1C,"[None, 104.715564375039, None, None, 90.8369478219796, None, None, None, None, None, 110.699490199019, None, None, 97.01916649003, None, None, None, 98.2290038420431, None, None]"
OCC1=NOCCC1,"[86.4563074930177, 94.0127708710228, None, None, None, None, None, None, 103.149929420032, 77.0919906860113, None, 93.8515010580376, None, 97.0944675700183, None, 84.561857822021, None]"
CN[C@@H]1CCOC1=O,"[83.1424324640377, None, None, None, None, None, None, None, 90.4397346250194, None, None, 92.9911862190338, None, 98.1085221140263, None, 94.746956401024, None]"
C#Cc1ccc(O)c(N)c1,"[None, 139.729311556991, None, None, None, 113.580384017986, None, 106.438704089004, None, None, 125.603456458022, 112.455887890007, 111.390377608022, 75.8263050329966, 84.6195886500179, None, 112.598332433005]"
N#Cc1nn[nH]n1,"[None, None, None, None, None, None, None, 116.697221221107]"
N[C@@H]1C=C(C(=O)O)C=CC1,"[None, None, None, 107.076880742034, None, 110.162342494984, None, None, None, None, 106.457529359028, None, None, 112.371801684006, 111.926897803023, 111.506466773015, 108.686441327001, 75.9097637300356, None]"
C[C@@H]1COC(=O)C1(C)C,"[None, None, None, None, None, None, 80.4730091779645, None, None, 99.8391919360084, None, None, None, 96.4989615290237, None, None, None, None, None, None, None]"
CC1=COC(=O)C1(C)C,"[110.275921624018, None, None, None, None, None, 64.5342805780061, None, None, 86.2341693070078, None, None, 115.727719816022, None, None, None, None, None, None]"
C=C1CCCC[C@]12CO2,"[None, None, None, None, None, None, None, None, None, None, 110.716432942012, None, 85.2678054470221, None, 98.1612328700002, None, 97.83241815401, None, 96.5755176270087, None, 102.858765244018, None]"
O=c1[nH]ncc2cncn12,"[None, None, None, None, None, None, None, None, None, None, None, 102.402566201028, 110.435936419007, 116.158190990006, 117.996164851038]"
O=C1C[C@@H]2CC[C@H](C1)C2=O,"[None, None, None, None, None, None, None, None, None, None, None, 90.5056230700314, None, None, 95.9837766400046, None, 95.9699714420038, None, None, 90.5118981600156, None]"
CC(C)=CCC(N)=O,"[98.2246112789828, None, None, None, 73.0997784279961, 102.541245690035, None, 87.2538714320372, None, None, None, None, None, 106.906825803035, None, None, 113.474962506038, None]"
C=CCOC(=C)C=O,"[None, 97.7853549790218, 58.8195561150238, None, None, 94.7469564009883, None, 109.899416224006, None, None, 82.3185131470134, None, 116.022021537028, None, 93.2189719860294]"
C=C[C@H](N)CC,"[None, None, None, None, 89.992948217006, 109.459532414993, None, 106.44435166999, None, 99.839819444989, None, 97.1402757269918, None, 99.5649705029874, None, None]"
CC(C)Oc1cc(=O)c1=O,"[None, None, 64.0686689000045, 114.649031844999, None, None, None, None, None, None, None, None, None, 97.5807870450032, None, None, None, 116.242904705006]"
COC(=O)CNC(=O)OC,"[None, None, None, 85.4918261600986, 91.9137532660789, 103.432935979102, None, 101.32262321208, 92.8826271621296, None, None, None, 79.825419890137, None, 107.932803018155, None, None, None]"
CCOC(=O)OO,"[91.945128715964, 98.4787524239833, None, None, 83.6011415429854, 47.4126975129308, 101.862908461, None, None, 97.2381671310122, None, 93.2434448370033]"
COCCc1ccncc1,"[84.744462940988, 85.9731255630249, 76.3214096339237, 102.330402665997, None, None, None, None, None, None, 95.5959760780206, None, None, 93.7975352840312, None, 89.171538936011, None, 111.910582569029, 105.820607724031, None, None]"
C[C@H]1CCC[C@@H](C)C1CO,"[None, None, None, None, None, None, None, None, None, None, 99.585050791008, None, None, None, 97.5155261090253, None, 97.2707975990368, None, 97.5330963610166, None, None, 99.5919533900263, None, None, None, None, None, 102.913986036021]"
C[C@@H]1C=CCC[C@]1(O)CO,"[None, None, None, None, None, None, None, None, 98.4310617399967, None, 99.5222998909881, None, None, None, 107.824243961002, 107.802281146021, 82.7521218659887, None, 97.5218011990095, None, 104.543626909009, 94.0579515190157, None, 104.278190602001]"
CC1OO1,"[None, None, None, None, None, None, None, 102.019158201998]"
N#C/N=C/c1ccco1,"[None, None, None, 123.625548089986, None, None, None, None, None, 104.780197802018, 119.552387171032, 119.120033470018, 118.193830186002]"
Cc1cc(C#N)c(C)n1C,"[111.24793306499, None, None, None, None, None, 113.099084615024, None, None, None, 87.2337911440166, None, None, 119.031554701028, 86.0358764630091, None, None, 92.502984217018, None, None]"
Cc1cc(C#N)n(C)c1C,"[None, None, None, None, None, None, 79.0793116890232, None, 111.398535225037, None, 90.2063012770381, None, None, 118.457383966015, 92.7608904160089, None, None, 85.3719719410088, None, None]"
CC(CO)(CO)CNCO,"[91.1281119979936, 89.9402374609964, None, None, None, 85.5194365560289, None, None, 93.3727116909623, 104.89001187699, None, None, None, None, None, None, None, None, 90.6988958420071, None, 97.4226547770101, 94.3961788700179, None, 106.644527040984]"
NC(=O)NN=C1CCC1,"[104.669756218011, None, 87.2971695529993, None, None, None, None, None, None, 114.039093097005, None, 96.1550865970001, 93.6657583940072, None, 107.056172945015, None, None, None]"
O=CCOC1CCCCC1,"[None, 78.7241415950282, 76.7989439830021, 87.3065821879755, None, None, None, None, None, None, 87.7395633980238, 79.0284834600089, None, 93.7730624330216, None, None, None, None, 97.7558620560249, None, None, None, None, None]"
C/N=C(\NC#N)NCCO,"[87.7320332899714, None, 88.7435777979858, None, None, None, 90.9047187940225, None, 98.4624371899888, 89.0874527300093, None, None, 89.653465848007, 98.3080699760218, 94.1244674730262, None, 90.8538905650082, None, 104.083662812029]"
C=CCCC(=C)CO,"[None, 99.3773453119974, 62.6341833260236, 99.1828175219892, None, 94.7764493239852, 82.9278243860089, 109.462669960003, None, 105.107757500011, 83.8427325080175, None, 85.9932058510098, None, 109.768894352014, None, 81.0703977460257, None, 103.211425302019]"
Cc1ncnc(C)c1O,"[99.6415266010438, None, None, None, None, None, None, None, None, 91.9702290760433, None, None, 107.724470030039, None, None, None, 85.7503598680166]"
CC(C)CC(=O)NCCO,"[89.6867238249944, None, 84.7312852520213, 91.3088345899653, None, 99.2054078460035, 101.178296142016, 83.3513929610095, 99.0786510280025, None, None, None, 96.0151520900324, None, None, None, 93.77368994202, None, 108.098465394023, 93.3476113310257, None, 91.8924179600257, None, 104.298270890022]"
CCC(=O)NC(C)(C)CO,"[86.6571103730101, 88.4524136220075, None, 98.387763618999, 99.15646214402, 83.5710211110257, None, None, 100.161104053016, 99.7977763420417, None, None, 91.8591599830384, None, 106.791991656039, None, None, None, None, None, None, 97.4364599750466, None, 105.191216197015]"
CCCC1N=N1,"[89.6007550920331, None, None, None, None, None, 99.9188855790213, None, None, 97.3919068360164, None, 91.2216108390429, None, 105.845708084039]"
C=CC(=O)CCC(C)=O,"[None, 96.3540069499616, None, None, 79.3842810630023, 85.5815599469791, None, None, 108.405944803995, None, 105.336170776005, 91.1965104789992, None, 92.0204297959879, None, 95.5539329749841, None, None]"
O=c1c2c(c1=O)CC=CC2,"[None, None, None, None, None, None, None, None, None, None, None, 76.4713842850087, None, 109.251199427001, None, None, None]"
O=C1c2ccccc2[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 112.28144038802, 111.062817909993, 110.760986081006, 112.16848876802, None, None]"
O[C@H]1c2ccccc2[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, 102.431431614991, None, 111.64577377102, 110.629836700016, 110.749063410001, 111.68593434699, None, 102.449629376017]"
O=c1cc2[nH]ccc2c[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 115.981860961023, 84.1991576200093, 117.398148774014, 118.532685046003, 111.525919552001, 87.0831889840045]"
C=C/C=C/C(=C=CC)CC,"[None, 114.984749160008, None, None, None, None, None, 71.7437314789598, 79.8887982990126, 110.225720904002, None, None, 107.145906732002, 108.429162637008, None, 89.2186021109992, None, None, 89.396814667013, None, 99.4884144050023, None, None]"
NC1=NOCN1CC(=O)O,"[116.570464403035, None, None, None, None, None, None, None, 108.690206381027, None, 78.0006237180358, None, 83.4957200310732, None, None, None, None]"
O=C(O)CNC[C@H](O)CO,"[None, 109.254964480956, 85.9015895369915, 76.9018554589563, 85.1962694209174, None, None, None, 97.1685136320097, None, 76.8786376260149, None, 94.7275036219661, 92.3686972910003, None, None, 105.376331351975, 93.6299903809548, None, 102.92402617996]"
CC(=O)CC[C@H](O)CC#N,"[86.9307042969614, None, 85.3004359150111, 86.7939073350214, None, None, None, None, None, 95.0186677980157, None, None, 89.7752025940207, None, 96.9683382610157, None, None, 110.812441819019, 93.6550907409984, None]"
CC(=O)OCCN(C)N=O,"[97.7282516600233, None, 101.572999303018, 93.6776810650484, 79.599516649994, 70.7033215570541, None, 46.678511983001, None, 97.2231069150145, None, None, 98.9136161610268, None, 90.8626756910217, None, 91.1249744530728, None, None]"
C[C@H](O)CN(C)N=O,"[None, None, None, 71.7393389159709, 69.9703910450141, 44.6002021749691, None, 101.876086150002, None, None, None, 105.265889768005, 91.8585324740043, None, 91.9055956489924, None, None]"
c1cnc2c(c1)OCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 112.062439747002, 106.775048913011, 112.624060302011, 94.2581268900097, None, 98.583546427004, None, 87.013535485002, None]"
C=C=C(/C=C/C=C)CC,"[None, None, None, None, 115.066325330051, None, None, 79.9979848649867, None, None, 108.570979671042, 107.208657632022, None, 110.256468845032, None, 89.4407402970447, None, 99.5674805390167, None, None]"
O=NCNCCCO,"[None, 28.4857710549906, 47.6894289819812, 80.8539071410015, 79.0573488740073, 86.1293753039871, 95.2307658399796, 59.0460868639869, None, 91.1921179160103, 83.4122613339985, None, 96.6169332210112, None, 89.1194556889998, None, 102.671140052992]"
N#Cc1cncc(C=O)c1,"[None, None, None, None, None, None, 98.2766945260297, None, None, None, 107.90582013101, 106.858507610014, 90.8595381459939, 113.604229359997]"
C=CCON=C1CCCC1,"[None, None, 51.6044576330129, 53.5886410909971, None, None, None, None, None, None, 109.770776879009, None, 107.102608611004, 79.9553142530231, None, 84.6628867710156, None, 97.0009687290047, None, None, None, None, None]"
CC(=O)C1=CCC[C@@H]1O,"[None, None, 103.02756516502, None, None, None, None, None, None, 95.005490109049, None, None, 110.83628716103, 79.3397279240435, None, 96.7863606510471, None, None, 106.57361852402]"
CC(=O)C1[C@@H](O)CC[C@H]1O,"[83.9412514209827, None, None, None, None, None, None, None, None, None, 94.7933920670138, None, None, None, None, 102.213058483043, 94.1608629950413, None, 94.1891009000413, None, None, 102.23627631602]"
CC[C@H](O)CC[C@H](C)O,"[90.5690014789784, None, None, None, 91.2285134379898, None, None, None, 98.9380890120363, None, None, 98.1813131580208, None, None, 103.889762531019, 96.1983847180335, None, 96.4908039120086, None, None, 101.824630412025, None, None, 103.891645058014]"
Cn1cccc(CN)c1=O,"[83.2861320250316, None, None, None, None, None, None, None, None, None, 93.7617672710145, None, None, None, 114.437561311998, 110.65681958702, 74.3083607620123, None, None, None]"
C[C@@H]1C[C@@H]1/C(N)=N/O,"[None, None, None, None, 104.985393244999, None, 67.1604057429746, None, 97.8713237120187, None, None, None, 106.420506328014, None, None, 87.0185555569893, None, 84.8367067640048]"
C1=C[C@@H]2C3=CC3=CN2N=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.4699838740345, None, None]"
OC/C=C/CC/C=C/CO,"[82.7320415780038, 99.9954416770063, None, 102.682435215, 63.2836551409533, None, None, None, None, 105.813077616014, 81.4651009070279, None, 108.035714494003, 106.522162786007, 86.686603296007, None, None, None, None, None, None, None, None]"
C=C[C@@H](O)CC[C@@H](O)C=C,"[None, None, None, None, 91.8673175999821, None, None, None, None, 109.304537692009, None, 106.859135119013, None, 105.482380373029, 97.3084481390131, None, 97.333548499021, None, None, 105.407079293005, 106.889883060006, 109.272534733019, None]"
NNc1n[nH]c(N)nc1=O,"[65.2276780229675, None, None, None, None, 107.529314730961, None, None, None, None, 80.9549360899961, None, 80.9869390489867, 84.7394428690007, 98.8433351529902, None]"
C=COCCOCC(=C)C,"[None, 101.053421850975, 67.4559624819775, 85.4127600260129, 85.2150946910125, 72.9203108540212, None, None, 100.544512051976, 115.805530932004, None, 108.805040528022, 97.6567156340255, None, 94.8988135789973, None, 81.3747396110063, None, 110.551398075, None, 88.7316551270159, None, None]"
C=COCCOC/C=C/C,"[None, 101.108642642978, 67.5419312150101, 85.3085935319905, 85.3544016890175, 70.6700635799954, None, None, 101.895538928989, 115.747800104043, None, 108.724091867013, 97.7175840070145, None, 94.7249935860438, None, 80.7064425260171, None, 108.429162637044, 106.423643873042, 87.0568336060353, None, None]"
O=C(O)Cc1nc(=O)[nH][nH]1,"[None, 113.52453571702, 88.7360476900404, 104.073622667983, None, None, None, None, None, None, 114.052898295042, None, None, None, None]"
CC(=O)CCCCN=C=O,"[85.6342707030243, None, 84.3497597799858, 83.8257897650246, 90.2891324650073, 82.9824176690137, 93.4335800640227, None, None, 95.0073726360086, None, None, 90.4441271880083, None, 96.3483593690115, None, 96.6690164680223, None, 90.4554223500155, None]"
OCNCCNCO,"[91.9840342739728, 80.0249677519899, None, 73.6268859879851, None, None, None, 101.646417856011, 92.6542138859929, None, 89.5116488140084, 87.9855469260091, None, None, None, None, None, None, None]"
O=c1cc(CO)[nH][nH]1,"[None, None, None, 104.643400840042, 84.8523944890365, None, None, None, 120.125302888048, 82.4389948750302, None, 103.568477923045, 73.6218659160334, 80.5646254920185]"
C[C@@H]1OC(=O)C=C1N(C)N,"[None, None, None, None, None, None, 91.516540068976, 62.5180941609957, None, None, 101.240419533002, None, None, None, 117.152792754991, 91.6207065629983, None, None, 79.3880461169928, None]"
COC1=CC(=O)OC1(C)C,"[70.7202643000113, 110.887115390045, None, None, None, None, None, None, None, None, 99.0246852540317, None, None, 118.532685046039, None, None, None, None, None, None]"
O=C1CCCc2[nH]cnc21,"[None, None, None, None, None, None, None, None, None, None, None, 92.0072521070211, None, 97.5776495000111, None, 85.8827642670033, None, 97.1791812850184, 115.138488865012]"
O=NN1C=CCCC1,"[None, 36.8372883359858, None, None, None, None, None, None, 113.513240555013, 111.612515793997, 82.0637444930146, None, 98.0752641370032, None, 89.1238482520244, None]"
O=C1C[C@@H]2CCC=C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.3468632930042, None, None, 96.7010194270129, None, 83.0690139110091, None, 107.994926408999, 107.893897460004, None, 90.1918685700032, None]"
C=CN(CCO)N=O,"[None, 85.383267103016, 85.3870321570065, 79.6170869019853, None, 35.0733605369806, None, 111.276170970025, None, 109.910711386013, 95.6731596850041, None, 95.2671613619947, None, 107.780945840004]"
C=C(O)[C@H](NC=O)C(C)=O,"[None, 115.28030589901, None, None, 102.439589232042, None, None, 89.4369752429829, None, 112.477850705023, None, 87.2620290490523, None, 113.663215206027, 99.7130626270059, 94.0215559970363, None, None]"
C=C/N=C/c1ccccc1,"[None, 92.9610657870029, None, None, None, None, None, None, None, None, 112.401294607038, None, 103.907960292009, 98.3789784930212, 111.431793202025, 111.342686924036, 111.202752417032, None, None]"
C=C(C=O)C1CC1,"[None, 94.0102608349935, None, None, None, None, None, 111.135608953988, None, 92.3134764989971, 94.9916849110125, None, None, None, None]"
CC(C)=CCCCCC=O,"[97.5123885639975, None, None, 98.3507405880211, 72.8355971390211, 88.3131066240382, 81.9583229809954, 83.8170046390467, None, 87.4527917850344, None, None, None, None, None, 105.612274736022, 81.978403269016, None, 96.9143724870093, None, 95.8206243000241, None, 87.9127558820145, None, 87.8474949460366]"
C=C1OCCOC1=C,"[None, None, None, None, None, None, None, None, 113.441077020017, None, 96.3558894769925, None, None, None, None, None]"
C#CCN=C(N)N,"[None, 110.471076922989, 68.973279243999, None, 98.3683108400124, None, 131.429250014044, 76.9225632560467, None, None, None, None, None]"
CCNC[C@H](C)NCC,"[82.9453946380358, 81.818388473992, 83.0489336229884, None, None, None, 83.501995120986, 83.1769454590219, 100.380732203032, None, None, 90.9222890460138, None, 92.2061724600183, 90.4372245890257, None, None, 99.5530478320175, None, None, 93.3193734260256, 90.4008290670106, None, 100.317981303012, None, None]"
Cc1nc(CC(C)C)no1,"[114.066703493043, None, None, 110.922255893991, 78.6532330780289, 87.969859201013, None, None, None, None, 92.8838821800194, None, None, 89.4702332200416, None, 94.714325933035, None, None, None, None, None, None]"
CNc1cc(C)c(N)cn1,"[73.5741752320112, 101.231634407024, None, None, 104.112528226027, None, 105.39703914903, None, None, None, 90.1134299450228, None, None, 87.7470935060047, 111.913720114021, 90.4215368640297, None, None, 84.4169032430303, None, 105.311697925032]"
CCNc1cc(C)ccn1,"[81.3722295750127, 80.5847057799678, 102.871315423951, None, None, None, None, None, None, None, 101.02141889202, None, None, 89.4344652069892, None, 93.6513256869723, 112.289598004999, None, None, None, 113.473079979043, None]"
Cc1cnc(CO)c(C)c1,"[104.637753259021, None, None, None, 98.2578692559346, 87.8230220949914, None, 104.715564374967, None, None, 90.0280887209886, None, None, 107.037347675026, 78.6193475920074, None, 106.326379978038, 90.3870238689028, None, None, 110.55390811103]"
COC(=O)NCN(C)N=O,"[94.2361640750652, 102.669257526033, None, 106.563578380045, 91.9739941299981, 67.3568160600138, 73.7159922660098, 48.0238912789572, None, 98.5502884500167, None, None, 110.327377362031, 85.8432312001388, None, 91.245456181054, None, None]"
CC(=O)n1cc(C)cn1,"[None, None, 100.425285342027, None, None, 110.747808392004, None, None, None, 96.1281037100326, None, None, 119.715539511013, 90.6995233510412, None, None, None]"
C=C(C=C(C)C)CCC,"[None, 109.136365280006, None, 98.2101785719836, None, None, 76.0057726070072, 89.5154138680346, 110.118416865023, None, None, 85.3330663830357, None, None, None, None, None, 86.3031952970119, None, 96.516531781015, None, 100.03246470802, None, None]"
CNCC(=O)C(C)(C)C,"[85.3249087660206, 77.7483650999593, 74.8059753990044, None, 78.9550649069802, 76.5259775679779, None, None, 91.0910889670157, None, None, 95.6800622839867, 72.6755823440327, None, 99.6114061690128, None, None, None, None, None, None, None, None]"
CC/C=C/C#CC(C)(C)C,"[None, None, None, 137.230570718986, None, 116.091675035995, 72.0781937760072, None, None, 100.47423104401, None, None, None, None, 107.937195581002, 99.4382136850221, 101.621317496003, None, None, None, None, None, None, None, None]"
C#C/C=C/CCCCC,"[None, 137.952833578018, None, 102.190468159029, 70.1762139969938, 88.3011839530326, 87.2965420440008, 89.325906149978, 127.273257907015, 100.234522606045, 107.965433486037, 79.4156565130301, None, 97.5544316670341, None, 97.0116363820134, None, 97.1007426600381, None, 100.19812708403, None, None]"
CC[C@H](NC)C(=O)O,"[90.0042433790131, None, None, 84.1627620979942, None, None, 110.312944654996, 98.9845246780261, None, None, 96.4575459350212, None, None, 93.8019278470201, 93.945627408014, None, None, None]"
C(=C1CCC1)C1CC1,"[None, None, None, None, 107.833656595978, None, None, None, None, 105.110895045003, None, None, 99.3246345560235, None, None, None, 92.1063985290205, None, None, None, None]"
CC(C)(O)C=C1CC1,"[None, None, None, 92.5964830579959, None, None, None, None, None, None, None, None, None, None, 104.666618673019, 105.803664981002, 97.0492869220253, None, None, None]"
CCCCN(CC=O)N=O,"[89.6402881590403, None, 81.1908794740425, 72.0876064110547, 61.4532113880447, 73.2472430430519, None, 45.6343370070334, None, 99.7996588690369, None, None, 97.3517462600821, None, 96.2843534510661, None, 88.7191049470475, None, 82.3781265020769, None, 88.3187542050596]"
Cc1cnc(C(=O)O)[nH]1,"[113.180033275998, None, None, None, 115.255833048037, None, None, None, None, 88.9399881150606, None, None, 116.561051768058, 115.278423372015, None]"
Cc1cnc(C#N)[nH]1,"[113.19572100103, None, None, None, None, None, None, None, 88.6726692810578, None, None, 116.370916541039, None]"
CC[C@H](C)[C@@H]1CO1,"[89.6296205060316, None, None, None, None, None, None, 99.7394180050107, None, None, 97.2274994780034, None, None, 100.708919410024, None, None, None, 102.947244013009, None]"
CCOC(=O)NCC=O,"[None, 97.1239604929795, 102.507987712976, None, 105.269654821995, None, None, None, 101.480755480002, None, None, 96.1205736020159, None, 110.904685642, 77.0763029610152, None, None]"
C#CC(=O)C1CCCC1,"[None, 114.20287294602, None, None, None, None, None, None, None, 131.139340856027, 82.3894216640484, None, None, None, None, None, None, None, None]"
CCCC(=O)OCC(C)=O,"[89.8818791240011, 85.3631868149953, 96.1626167050168, None, 101.193356358014, 86.7342939800293, 82.1792061489728, 88.2748285749921, None, 100.435325486037, None, None, 97.9208969230363, None, 92.5964830580316, None, 88.0112747950155, None, 95.3914081440377, None, None]"
C#CC(=O)CC(C)(C)C,"[None, 112.009728990992, None, None, 78.1505983689781, 84.7400703780348, None, None, 131.168833779024, 89.2305247820048, None, 101.097974990005, None, None, None, None, None, None, None, None]"
O=C1C=CCC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.881210175019, 110.829384562048, 82.290275242049, None, None, None, None, None, None, None, None, None]"
C1CCC2=C(C1)CCN2,"[None, None, None, None, None, None, None, None, None, None, 97.5199186720142, None, 97.6140450220262, None, 84.2568884480419, None, 81.2159798340148, None, 80.6211013020186, None, 88.6852194610261, None, 78.4543127250317]"
COC(=O)C1=CCCO1,"[91.9407361530107, None, None, 107.790985984014, None, None, None, None, None, 97.9692151159856, None, None, 117.894508393009, 75.7083333410091, None, None, None]"
CC(C)[C@@H]1OCC[C@H](C)O1,"[89.8115981160002, None, None, None, None, None, None, None, None, None, None, None, None, 96.8051859209996, None, None, None, None, 94.6980106990049, None, 100.398929963986, None, None, 101.694736048996, None, None]"
CO[C@H](C)COC(C)=O,"[85.0739051659766, None, None, None, 93.4235399200123, 99.3528724610235, 95.1711524850231, None, 94.5518011020173, None, None, None, 101.621317496003, None, None, 96.1914821190509, None, 97.2525998380114, None, None]"
CC1=NCNC(C)(C)C1,"[91.4324538630099, None, None, None, None, 81.394819899027, None, None, None, 92.9836561110172, None, None, 73.9193051820315, None, 93.8389508780336, None, None, None, None, None, None, 87.9635841110289, None]"
CC/C=C/C=C\CCO,"[69.9954914049864, 100.458543319014, None, 115.218182508025, None, 101.867301024024, 69.9114051990203, 97.8343006810052, 100.517529165044, None, None, 77.5519547830271, None, 107.007227243031, 105.425904563029, 99.7375354780154, 106.43242899902, 81.7706977900411, None, 93.7623947800129, None, None]"
C=COCCCC=O,"[None, 103.692097195983, 68.653877162985, 89.6151877989967, 83.8383399450286, 85.0425297159845, None, 115.566450003037, None, 108.429790146006, 96.9652007160236, None, 99.0949662620326, None, 89.6170703260276, None, 89.0692549690196]"
C=CO[C@@H]1CCCCC1=C,"[None, 100.412735162023, None, None, None, None, None, None, None, None, 112.914596969026, None, 106.529692894024, None, 97.7439393850193, None, 97.6868360660208, None, 97.8744612570108, None, 86.7782196100254, None, 109.670375439013, None]"
COC(=O)C1=CCNCC1,"[93.3833793439711, None, None, 105.886496169007, None, None, None, None, None, None, 98.0677340290222, None, None, 110.243291155994, 68.7429834410097, None, 94.2029060980421, 90.8639307090185, None, 85.7892654260254, None]"
CO[C@@H]1CCC(=O)N1C,"[85.1284984490172, None, None, None, None, None, None, 100.55517970502, None, 95.1736625210168, None, None, None, 98.0752641370032, None, 94.5518011020173, None, 92.203662423989, None, None]"
C=C/C=C1/C=CC=CN1,"[None, 119.388607321982, None, None, None, None, None, None, None, 110.518767607011, None, None, 106.907453312033, 112.520521317023, 110.533200314011, 115.085150600039, None, 62.545704557033]"
N#C/C=C/c1ncccn1,"[None, None, None, 116.45500274697, None, None, None, None, None, None, 107.005972225034, 113.118537394011, 105.730246428009, 114.318334602014, None]"
CC(C)/C=C/C(C)(C)C,"[74.4646105030102, None, 96.6043830410072, None, 95.9542837170434, 72.9303509980315, None, None, None, None, None, 82.142810627029, None, None, None, 105.643650186014, 106.241666263038, 100.874581786034, None, None, None, None, None, None, None, None]"
C=CCCC=C=O,"[None, 100.266525565, 64.4357616650051, None, None, None, 109.704888433997, None, 105.944226997004, 84.9195379520097, None, 87.4276914249908, None, 99.5812857369819]"
C=C(C)c1ccn(C)c1,"[None, 94.9414841909966, 117.769634102003, None, None, None, 79.9979848649867, None, None, 110.124064446045, None, 88.5440299360259, None, None, 116.965167564037, 117.915216190028, 92.4822764200346, None, None, None]"
C[C@H](O)c1ccn(C)c1,"[None, None, None, None, None, None, 81.4218027859588, None, None, 101.786979872013, None, None, None, 104.768275131012, 117.523650574018, None, 92.5563224819903, None, None, 117.94659164002]"
Cn1ccc(C(C)(C)O)c1,"[81.3690920299849, None, None, None, 102.810447050997, 77.140308879032, None, 87.3021896250223, None, None, 92.5098868160362, None, None, 117.581381402015, 116.966422582034, None, None, None, None, None, None, None, 117.51486544804]"
C[C@H](O)c1cn(C)cn1,"[None, None, None, None, None, 80.9423859099922, None, None, None, 101.717326373046, None, None, None, 104.232382445046, None, 93.9801404030338, None, None, 115.538212098037]"
C=Cc1ccn(C)c1,"[None, 121.748041162018, None, None, None, 80.2188680330354, None, None, 109.829762725039, None, 103.546515108029, 117.371165887046, None, 92.3410868950344, None, None, None]"
C=CC1(C)OCCCO1,"[None, 94.4539096980148, 74.9277121450181, None, None, None, None, None, None, 112.67300600403, None, 107.683054436037, 102.780954128036, None, None, None, None, 101.074757157028, None, None, None]"
CC(C)(O)c1cc[nH]c1,"[77.4829287929874, None, 87.5531932249949, 102.903318383013, None, None, None, None, None, None, None, None, None, None, None, 105.134740387015, 117.047998752006, 117.749553814018, 95.3512475679964, 117.661702554026]"
COCN(CC(C)C)N=O,"[83.2553840840022, 77.4415131990206, 67.6348025469897, 70.5652695770103, 78.9569474340111, 88.1298739960371, None, 43.8879794599838, None, 95.6813173019835, None, None, 94.4344569190639, None, 88.996463925025, None, 94.7651541620137, None, None, None, None, None, None]"
C[C@@H]1OC=C[C@](C)(O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 102.743303588024, None, None, None, 109.275044769048, 113.513868064047, 100.94674532103, None, None, 105.206276413012, None, 104.737527190019]"
COc1cc[nH]c1C(C)=O,"[61.3666151459779, None, None, None, None, None, 113.822602492017, 88.4191556450201, None, None, 96.9777508960276, None, None, 117.908941100044, 117.491647615027, 97.4151246690291, 94.9759971860164, None, None]"
CO[C@H](C)C1CCNCC1,"[85.6254855769752, None, None, None, None, None, None, None, None, None, 94.2618919440359, None, None, None, 99.5059846570293, None, None, 93.9544125340275, None, None, None, None, 95.127226855027, None, None, None, None]"
C1CN2C[C@@H]3O[C@@H]3C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 101.498953241027, None, 92.0022320350338, None, 86.9432544770367, None, None, None, 91.8698276360471, None, None]"
C1=COCON1,"[None, None, None, None, None, None, 105.486772936018, 111.176397039028, 96.40546268801, None, 70.7503847320066]"
CCCC#CCCC(C)C,"[None, None, 124.339025823004, None, 123.970678040006, 77.9083798949833, 87.5732735130156, 88.1054011449919, None, 100.557062232015, None, None, 98.4348267940228, None, 88.1449342120347, None, 87.2996795890286, None, 98.44612195603, None, 95.6518243790223, None, None, None, None, None, None]"
C[C@H](O)c1cc[nH]c1,"[None, None, None, None, None, None, None, None, 102.068731413015, None, None, None, 104.810318234013, 117.615894396999, 117.816697277027, 95.3644252569988, 118.040090480998]"
CN(C)C[C@@H]1CCCN1,"[77.5714075620137, None, 79.1659079310186, None, None, None, None, None, None, 91.4180211560107, None, None, None, None, None, 89.5455343000299, None, None, 94.9923124200109, None, 95.9047105060259, None, 89.4112473740122, None, 90.6097895640181]"
CCCC1=C[C@@H]1C(=O)OC,"[90.1473154310086, 75.8714856809895, 105.613529753983, None, None, None, None, 99.8034239229917, None, None, 100.080782901005, None, None, 97.2067916810201, None, 85.0218219190011, None, 110.124691955008, None, 97.5437640140253, None, None]"
COC(=O)[C@@H]1C=C1C,"[None, 99.6107786600144, None, None, None, None, 107.066840597988, None, 97.2205968790209, None, None, None, 110.496177282997, 88.4888091440226, None, None]"
Cc1ccccc1N(C)N,"[None, None, None, None, None, None, 75.578438978016, 54.9704159090397, 52.0794819460263, None, 89.1426735220126, None, None, 110.547005512011, 111.412967932037, 110.721453014035, 107.01789489604, 89.074902550041, None, None, 75.9769071930444, None]"
Cc1cc2c(cc1C)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 89.4112473740122, None, None, 110.700117708017, None, None, None, None, 92.6717841380198, None, None, None]"
C=C[C@H](CC)C(C)(C)O,"[None, None, None, 89.4156399370011, None, 85.4366053679883, None, 96.7493376199979, 110.610383920994, None, 105.854493210017, None, 97.0191664899944, None, 99.9759888979841, None, None, None, None, None, None, None, None, 104.601985246004]"
O=C(O)C1(O)CNC1,"[None, 112.777172497981, 91.4035884489758, 90.6712854460055, None, None, None, None, None, None, None, None, 94.0033582360109, None, None]"
CCC(=O)OCOC,"[86.7619043760309, 93.3156083719995, None, 97.8995616170188, 95.5332251780007, 88.4411184600003, 83.7009154739831, 100.575887502039, None, None, 91.8064492269931, None, None, None, 96.8396989160194, None, None]"
CCOC(=O)CNO,"[90.5520587360212, None, 101.886126294013, None, 87.5105226129956, 65.6330488370142, 64.7783815789961, 101.58241193803, None, None, 96.3803623280377, None, 83.1901231480243, None, 82.4007168260199, 71.5943843370159]"
C[C@H](N)CC(C)(C)O,"[None, None, None, 87.5770385670061, 82.7853798429761, None, 98.8834957289958, 100.735274788029, None, None, None, 99.9339457950189, None, 99.15646214402, None, None, None, None, None, None, None, 106.31947737902]"
C=CCC(C)(C)N=C=O,"[None, 101.813962758981, None, 82.962337380993, None, 93.5101361620434, None, None, 109.733753848032, None, 105.557681453017, 86.2511120500364, None, None, None, None, None, None, None]"
CCC[C@](N)(C#N)CC,"[88.7661681220001, 89.3629291809915, None, None, None, None, None, 91.2165907670199, 100.72711717105, None, None, 96.5667325010309, None, 98.4254141590466, None, 101.146293183026, None, 98.1831956850161, None, 99.7871086890329, None, None]"
N#CC1(N)CCC1,"[None, None, 80.6480841890218, None, None, None, None, 100.67817146903, None, None, None, 100.853873989015, None, None, None]"
CN=C1C=CC(=O)C=C1,"[76.2498736080329, None, None, None, None, None, None, None, None, 69.3773950400131, None, None, 111.487013994028, 111.707269653007, None, None]"
CC(C)(CO)NCCO,"[81.0107843909978, None, 80.6041585590257, 97.0241865620174, 84.0466729330376, 84.3353270729865, 80.0375179319582, 96.7236097510272, None, None, None, None, None, None, 92.2883761390248, None, None, 95.7045351350319, 88.2114501660451, None, 92.9723609490457, None, 104.703641704069]"
CN(C)C(=O)/C(C#N)=N/O,"[91.2812241939994, None, None, None, None, None, None, None, 65.6650517960047, 92.4301931730234, None, None, None, None, None, 82.2074440540085]"
CNCCN1CCNC1=O,"[81.8968270990436, 83.4248115140382, None, 91.9984669810077, None, None, None, None, None, None, 91.8823778160154, None, None, 92.2877486300264, 86.6439326840434, None, 92.6937469530714, None, 89.6860963160317, None, 91.1764301910143, None, 102.964814265036]"
NC[C@@H]1CCCC[C@H]1CN,"[86.1124325610298, None, None, None, None, None, None, None, None, None, 96.8371888800258, None, 90.5570788080442, None, None, 96.1111609670397, None, 97.196124028047, None, None, None, None, None, None, None, None, None, None]"
C/C(O)=C/C#N,"[107.595203175973, 116.02515908202, None, None, None, 90.173043300015, None, None, None, 111.096703396015]"
CCC[C@H](O)OCC,"[88.5459124629854, 89.3874020319654, None, None, None, 85.9135122079614, 87.9937045430242, 100.219462390011, None, None, 96.3778522920084, None, 98.7109307540035, None, None, 103.904195238018, 94.1432927430143, None, 101.284345162998, None, None]"
CCN(CC)C(=O)COC,"[82.6492103899989, 91.3665654179979, None, None, 92.2042899329874, None, 81.0816929079615, 81.3358340530332, 85.1987794569824, 101.286855199027, None, None, 91.9689740580108, None, None, None, None, None, None, 88.2170977470309, None, 96.7719279440122, None, None]"
COC(C)(CC#N)OC,"[None, 89.0629798789997, 88.7649131040032, 80.1454494800067, None, None, None, None, None, None, None, 101.123075350013, None, None, 94.105642203038, None, None, None, None]"
CC1(CC(N)=O)OCCO1,"[87.6554771920577, None, 89.5273365390401, 103.239663207019, None, None, None, None, None, None, 102.054926215086, None, None, 95.5451478490419, None, 115.909069917064, None, None, None, None, None]"
C[C@@H]1CO[C@](C)(CC#N)O1,"[None, None, None, None, None, None, None, None, None, None, 101.382864076035, None, None, None, 94.4708524410434, None, 101.313210577032, None, None, 94.4564197340441, None]"
C#CC[C@H](N)C(=O)OC,"[None, 124.273137378027, None, None, None, None, 100.495566350028, None, 131.691548776024, 89.2493500520286, None, None, 101.098602499039, None, 98.5339732160222, None, None]"
CC12CCC(CC1)O2,"[100.04438737899, None, None, None, None, None, None, None, None, 101.565469195037, None, None, None, None, None, None, 105.392646586041, None, None, None, None]"
C=CC[C@H](N)C(=O)OC,"[None, 100.415872707015, None, None, None, None, 101.042754198037, None, 109.525420860023, None, 105.333660740047, 86.7305289260388, None, None, 101.341448482032, None, 98.3934112000204, None, None]"
CC1=CC[C@](C)(O)CC1,"[100.954275429011, None, None, None, None, None, None, None, None, 88.5446574450243, None, None, 108.062069872007, 84.7501105220094, None, None, None, None, 105.006728551017, 98.5201680180214, None, 84.5298548629948, None]"
C=C[C@H](N)C(=O)OC,"[None, None, None, None, None, 100.026817126998, None, 112.272655262042, None, 108.821983271015, None, 103.267273603021, None, 98.4787524240189, None, None]"
C=CCCCC(=O)C=C,"[None, 99.8693123680394, 75.2734696040012, 83.4110063160017, None, None, 94.8166099000265, None, 109.644647570007, None, 105.560818998009, 84.6848495860315, None, 97.8380657350314, None, 89.4652131480186, None, None, 108.398414696014, None]"
CCCNCCCCN,"[89.265037776989, 81.2937909499967, 84.3980779729708, 84.1910000029942, 81.3138712380173, 88.6758068259785, 81.8278011090039, None, 100.059447594987, None, None, 97.1754162309923, None, 90.1366477779999, None, 92.6667640659968, 91.3176197160145, None, 96.2366627670082, None, 96.4638210250054, None, 91.6451794140079, None, 97.6617357060128, None]"
CCCCNCCCCN,"[89.1144356170125, 87.4898148160123, 81.4920837940311, 84.2311605789999, 83.4116338250001, 81.3151262560142, 88.7310276180174, 81.8240360550134, 87.5186802300107, None, None, None, None, None, 98.2917547420274, None, 90.872715835032, None, 92.7094346780318, 91.3471126390114, None, 96.5359845600372, None, 96.4594284620165, None, 91.7035377510389, None, 99.4790017700261, None]"
C=C(C)OC(=O)OC,"[None, 104.55115701699, 102.634744531013, None, None, None, 93.3620440379893, 113.107242232039, None, 89.8015579720255, None, None, 98.7818392710385, None, None]"
CC1=CC(=O)COC1,"[102.646667202126, None, None, None, None, None, None, None, 86.2404443970277, None, None, 111.980236068031, 83.2014183100315, None, 76.3973382230173, None]"
CN1C[C@@H]2CCCN1C2,"[72.9755316459531, None, None, None, None, None, None, None, None, None, 92.2457055269898, None, None, 92.3843850159964, None, None, 97.1390207090128, None, 96.671526504016, None, 98.7561114019964, None, 98.0049831290023, None]"
CN1CC[C@@H]2CCCN1C2,"[64.554360865991, None, None, None, None, None, None, None, None, None, None, 92.6993945340215, None, None, 87.3272899849946, None, 94.7519764730113, None, None, 97.627222710993, None, 92.8669394370265, None, 93.0388769030204, None, 96.8246387000218, None]"
CC(=O)NC(=O)C(C)=O,"[92.1842096449667, None, 110.148537296983, None, None, 79.5122928990002, None, None, 96.471351133022, None, None, 119.299501043993, 93.276075305028, None, None]"
CCC[C@@H]1C=CCN1,"[88.2503557240182, 88.5415198999965, None, None, None, None, None, None, None, None, None, 96.111160967004, None, 97.6372628550033, None, None, 112.868161303001, 113.162463024007, 75.1768332179955, None, 90.5213107949918]"
c1cc2conc2cn1,"[None, None, None, None, None, None, None, None, None, None, 108.730994466031, 112.667985932043, 118.040717990032, 105.30228529002]"
C=CC(C)(C)OC(=O)OC,"[None, 96.4380931560347, 74.7858951110551, None, 78.7925400759982, 103.248448333033, None, 102.408213782014, 92.5312221220537, 109.667237894021, None, 107.853736883998, None, None, None, None, None, None, 98.5628386300207, None, None]"
C=C(OC(=O)OC)C(C)C,"[None, 101.852240807955, None, None, 103.384617785975, 91.9765041659918, 99.8762149669863, 74.9057493300022, None, 111.544117312991, None, 98.7441887309908, None, None, 82.6868609300108, None, None, None, None, None, None]"
N#Cc1cncc(C#N)n1,"[None, None, None, None, None, None, None, None, None, None, 109.091184631977, None]"
O=C1C=CC[C@@H]1O,"[None, None, None, None, None, None, None, 115.028674790004, 111.132471408996, 85.4761384349955, None, None, 104.273798039012]"
COCC[C@H](C)CCO,"[85.5357517900234, 86.9777674720209, 87.8744778329685, None, None, None, 87.7891366090056, 96.1688917950009, 96.5334745240435, None, None, 94.8191199360201, None, 95.5068698000316, None, None, 102.323500067014, None, None, 95.5049872730363, None, 91.3414650580256, None, 105.977484974027]"
CCc1cc(N)ncc1N,"[78.9889503930374, 101.634495185006, None, None, 105.473595247051, None, None, None, 104.625203079053, None, 98.838942590037, None, None, 86.9852975800733, None, 111.791983368079, 89.9622002760123, None, 105.589684412043, 84.7739558640562, None]"
CCc1ccnc(N)c1N,"[78.8948240429896, 101.19084632202, None, None, None, None, 106.324497451043, None, 106.373443153026, None, 99.0372354340357, None, None, 87.2614015400182, None, 112.56005438403, 107.067468106986, 86.9677273280106, None, 83.5804337460376, None]"
O=C1C=C2C=CC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, 117.602089199034, 114.608871269029, 112.689321238024, 85.2577653030118, None, None]"
C=C(C)[C@H](CC)NO,"[None, 99.9797539520459, None, None, 90.3205079150351, None, 65.1241390380149, 110.385735699026, None, 88.0652405690219, None, None, None, 97.5751394640175, None, 99.7519681850146, None, None, 82.1045325780186, 71.7638117670162]"
O=CCN=O,"[None, 48.2002213079757, 28.0954604569773, None, 86.3370807829977, 61.08549111401, None]"
CCC(N)(CC)C(=O)OC,"[None, 67.9190641239854, 80.1046613950027, None, None, 86.7380590340198, None, 99.22486062499, None, None, None, None, None, None, 100.737784824023, None, None, None, None, None, None, None, None, None]"
OOCC1CCCCC1,"[42.5350700560109, 70.1862541410041, 86.4167744260105, None, None, None, None, None, None, None, 95.2815940690296, None, 95.7515983100201, None, None, None, None, 97.5412539780317, None, None, None, None, None]"
CO[C@@H]1CO[C@H](OC)CO1,"[85.3989548280477, None, None, None, None, None, None, None, None, None, 96.6558387790199, None, None, None, 95.644294271077, None, None, None, None, None, None, None]"
C/C=C\n1ccccc1=O,"[100.159849035019, None, 94.7224835500144, None, None, None, None, None, None, None, 85.7610275210253, None, None, 104.835418594021, None, 110.171127621033, 114.884347720047, 109.746931537034, 114.263113810046]"
CC(=O)[C@]1(C)CCC=C1C,"[83.1204696489862, None, None, None, None, None, None, None, 106.212173340041, None, 94.4972078190482, None, None, 100.454150756025, None, None, 94.8762232550187, None, 83.499485085028, None, 112.185431511048, 87.3197598770136, None, None]"
C[C@]1(CC(=O)O)CC(=O)N1,"[None, None, 94.5442709940007, None, 111.962665815969, None, None, None, None, None, 100.816850958001, None, None, 94.1853358459795, None, 112.707518999014, 99.227370660948, None, 110.856994957978]"
CCc1coc(=O)[nH]1,"[76.1093115919954, 111.395397679974, None, None, None, None, None, None, 100.606007933999, None, None, 84.8367067640048, None, 120.061296969996, 86.065369386006]"
O=C1C=C[C@@H]2CO[C@H](O1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 110.004210227062, 108.065207417035, None, 96.080413026046, None, None]"
CC[C@H]1C[C@H]1CC,"[86.3414733460223, None, None, None, None, 86.3477484360065, None, 99.8304068100306, None, None, 94.9339540830156, None, None, 107.31219661701, None, None, 94.9339540830156, None, 99.843584499033, None, None]"
CC(C)(C)NC(=O)CN,"[83.4072412619755, None, None, 98.081539227023, None, None, None, 86.3019402790151, 101.775057201008, None, None, None, None, None, None, None, None, 108.76738998801, 85.8633114880168, None, 98.641277255001, None]"
CCN(C)C(=O)CN,"[81.8340761990237, None, None, None, None, 78.5509491110018, 84.9609535460121, 100.409597616995, None, None, None, None, 90.565863934022, None, None, 79.2619168080259, None, 100.723979626022, None]"
COC=C(C(C)=O)C(C)=O,"[66.9232073409671, 102.940968922989, None, 98.7642690189758, 86.2467194869762, None, None, None, None, 97.444617592026, None, None, 107.386870188, 94.3855112170448, None, None, None, None, None]"
N[C@]1(C(=O)O)CC2CC1C2,"[None, None, None, 110.929786002008, None, None, None, None, None, None, None, 99.3058092860353, None, None, 99.7444380770337, None, 106.608759028038, None, None, 106.790736638043, None, None]"
CC(=O)[C@H](C)C1CC1,"[84.8329417099786, None, None, None, None, None, None, None, 94.9603094610204, None, None, None, 100.903447200032, None, None, 104.716819393035, None, None, None, None]"
CCC#C[C@](C)(O)CC,"[79.0855867790074, 123.884081797975, None, None, None, None, None, 91.5447779740117, 101.960172356004, None, None, 87.4076111370058, None, 101.578019375006, None, None, 105.480497845998, 98.7034006459868, None, 99.3428323170132, None, None]"
OCCCC(CO)CO,"[93.5277064140347, 85.0619824950424, 86.798299898046, 86.8102225690159, 82.7571419380474, None, None, None, 100.883994421046, 90.7152110760373, None, 91.8717101630423, None, 90.0594641710521, None, 88.3074590430524, None, None, None, None, None, None]"
CC(=O)C(C)(C)CC(N)=O,"[85.132263502972, None, 81.3628169400008, 75.4008539310006, None, None, 88.8402141840271, 103.761123186023, None, 94.7500939460161, None, None, None, None, None, None, None, None, 95.3656802750313, None, 117.399403792011, None]"
CCC(=O)[C@@H]1N=COC1=O,"[84.1853524219728, 86.5121557939481, None, None, None, None, None, None, None, None, 100.097725643891, None, None, 88.628743651026, None, None, 112.464673015985]"
C=Cc1noc(C)n1,"[None, 121.669602537002, None, None, None, 112.653553225008, None, None, 110.789223986006, None, 109.040356402999, 91.4406114799893, None, None]"
C=C1CC[C@@H]1C(=O)OC,"[None, None, None, None, None, None, 100.69260417603, 94.2562443630501, None, 109.396154006028, None, 86.3383358010302, None, 100.248327804046, None, None, 98.2861071610416, None, None]"
COC(=O)CC1=CCC1,"[None, 100.931685104997, None, 78.9676150870199, 98.7322660600209, None, None, None, None, 98.2904997240305, None, None, 79.3315703070284, None, 110.225720904038, None, None, 91.6025088020086, None]"
C=C(N=O)c1ccco1,"[None, None, None, None, None, None, None, None, None, 112.966680216038, None, 120.47545291002, 118.698974931047, 117.935296478049]"
C=C(CC)CCCCO,"[None, 96.1331237819842, 76.7512532990155, 96.5736351000135, 74.2041942680257, 87.4647144560043, 85.5690097670107, 94.2694220520169, 110.319219745016, None, 85.2558827760166, None, 99.6948648660161, None, None, 85.3368314370262, None, 94.2286339670485, None, 93.5283339230331, None, 90.4886803270385, None, 103.46556644702]"
C[C@]12CC[C@H](OO1)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, 100.088940517984, None, 100.118433441017, None, None]"
CC(C)OCCCN(C)C,"[85.4485280389939, None, 86.2498570319326, 86.5987520360148, 84.8523944889652, 81.2536303740267, 79.6020266859876, 80.0663833459567, None, None, None, None, 93.083430042015, None, None, None, 93.6601108130214, None, 98.4241591410141, None, 90.826907678005, None, 91.6539645400214, None, None, None, None, None]"
CN(C)CCOC(C)(C)C,"[78.2127217600353, None, 79.3918111709833, 75.636797315047, 83.400338662993, 83.9563116370161, 84.6773194779792, None, None, 91.5774084420363, None, None, None, None, None, 89.4990986340401, None, 91.3213847700407, None, 100.108393297007, None, None, None, None, None, None, None, None]"
C[C@@H]1C(=O)OC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 101.655202982025, None, None, None]"
CCCCOCCN(C)C,"[88.9243003900288, 88.3921727579812, 85.6913740219872, 85.0230769369623, 85.3054559869628, 76.6401842060462, 79.1238648280178, 78.9287095290111, None, 100.23013004302, None, None, 96.7926357410313, None, 98.2697919270471, None, 93.5239413600085, None, 92.4301931730234, None, 89.1840891160507, None, 91.6294916890475, None, None, None, None, None]"
CC(C)OCCN(C)C,"[85.4497830569907, None, 84.8128614219937, 84.2688111189761, 75.8953310230007, 79.0196983340311, 78.3884242799841, None, None, None, None, 92.8612918560051, None, None, None, 91.4086085209988, None, 89.2186021109992, None, 91.5491705370006, None, None, None, None, None]"
COC=C1C=CC=CC=C1,"[41.5737262680125, 101.092327409019, None, None, None, None, None, None, None, None, 95.5539329750197, None, None, 107.786593421025, 103.667624345045, 106.883607970058, 107.061193017038, None, None, None]"
C[C@H](CC(C)(C)N)C(=O)O,"[None, None, 81.5975053060146, 82.0455467320249, None, 87.2701866660317, None, None, 111.431793202025, 100.917879907032, None, None, None, 96.1688917950366, None, None, None, None, None, None, None, 99.6126611870453, None, 113.432919403038]"
C=C(C)C/C(C=O)=C\C,"[None, 99.9866565509928, None, 91.5385028839919, 98.2277488240106, None, None, 104.213557175022, 110.146654769988, None, 88.9977189429862, None, None, 86.1946362400006, None, 90.028716229987, 106.674647473015, 83.1411774460052, None, None]"
C=CCO/C=C/C(=C)C,"[None, None, 44.9578823049934, 100.65558114498, None, 117.084394273986, None, None, 109.836665323986, None, 107.514254514999, 81.6081729589877, None, 107.743295299992, 108.549016855991, 111.097958414012, None, 90.9461343879893, None, None]"
C=C(C)/C=C/OCC(=C)C,"[None, None, 117.015995793016, None, 100.385124766021, 47.0826277789794, None, None, 100.780455436022, 111.088545779035, None, 90.9191515010218, None, None, 108.586039887004, 107.534962312019, 82.9905752860288, None, 110.811186801022, None, 88.9167702820122, None, None]"
C1=CC12CCC2,"[None, None, None, None, None, None, None, 106.909963347991, None, 95.4572965889962, None, 98.0533013219873, None, None, None]"
C=C(C)C1(C)C=C1,"[None, 97.5933372249715, 96.6445436170128, 78.458705287985, None, None, None, 110.373185519022, None, 87.3272899849946, None, None, 96.5786551720008, None, None, None, None]"
C=CC1(C)C=C1,"[None, 100.412735162005, 77.3216589800022, None, None, None, 109.792739694007, None, 105.988152627, 96.4613109890117, None, None, None, None]"
CCOC(=O)CN(C)C#N,"[90.9197790099845, None, 101.266774910971, None, 86.4569350019805, 72.152867346997, 80.5890983429567, None, None, 101.62884760402, None, None, 96.5535548119928, None, 84.876239831012, None, 95.7522258190185, None, None]"
CC[C@H](C(C)=O)C(C)C,"[88.7944060269644, None, None, 83.4812873239669, None, None, 86.2900176080095, None, 100.106510770011, None, None, 95.6756697209977, None, None, 94.3196227719971, None, None, 93.2208545130247, None, None, None, None, None, None]"
COCCCNC=O,"[84.7551305939967, 86.0559567509941, 87.5381330089616, 84.1596245530021, None, 101.70352117501, None, 95.4535315350235, None, None, 93.1813214460175, None, 98.4774974060221, None, 89.5907149480228, None, 110.599088759023, 92.9384754630242]"
C/C(=C\C[C@H](C)CO)CO,"[None, None, 98.9575417909872, None, None, None, 95.2759464879725, 94.7758218149868, 82.6015197059766, 88.0941059830204, None, None, 104.61390791701, 81.6339008279941, None, None, 100.124081022003, None, None, 93.086567587007, None, 103.074628340008, 81.7807379340157, None, 103.732885281023]"
O=C1CC(C(=O)O)=NN1,"[None, None, None, 105.773544549043, None, None, None, None, None, 79.2870171680339, None, 113.621799612024, 103.454271285048]"
COC(CN=C=O)OC,"[None, 91.1889803710539, 82.2607823190522, 94.6622426859882, None, None, None, None, None, None, None, 96.4625660070799, 95.2765739970423, None, None, None, None]"
O=C=NCc1ccccn1,"[None, None, 83.9544291100208, 92.3712073270297, None, None, None, None, None, None, 82.2645473730426, None, 112.135230791032, 110.732748176042, 112.928402167027, 107.152181822022]"
O=C=NCc1cccnc1,"[None, None, 80.8030789119872, 94.7130709149669, None, None, None, None, None, None, 80.0757959810042, None, 110.855739940017, 112.187941547006, 106.748693535006, 105.178038508012]"
O=C=NCc1ccco1,"[None, None, 77.1741943650178, 102.243178915003, None, None, None, None, None, 79.0742916170359, None, 118.562805478034, 118.56845305902, 118.267248739031]"
CC1(O)CC=CC1,"[86.5893394009672, 95.1479346520104, None, None, None, None, None, 101.370941405029, None, None, 104.491543661998, None, None, None, None, None, None]"
C=C(C(=O)O)[C@H](N)C(=O)O,"[None, None, None, 111.344569451031, None, None, None, None, 108.656320895041, 109.610134575058, None, 113.591051671066, None, 106.635114406079, None, None]"
CC1(C(C)(C)C(=O)O)CC1,"[94.9333265739815, 80.400845643004, 76.6552444219725, None, 87.599001382022, None, 109.049769038011, None, None, None, 98.228376333009, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C(=O)O)C1CC1,"[74.6873761980542, None, 88.8370766389994, None, 109.510988152916, 84.0058848479979, None, None, None, None, None, None, None, None, None, 110.968064051019, 104.75133238802, None, None, None, None]"
CN1OC2CCC1CC2,"[64.0121930900044, None, None, None, None, None, None, None, None, None, 91.5234426680299, None, None, 99.4683341170174, None, None, None, None, 99.0717484290199, None, None, None, None]"
CC1(CC(=O)O)CC1,"[97.5738844460206, 91.5629757350014, None, None, 111.212792561007, None, None, None, 98.715323317028, None, None, 90.4811502190219, None, 112.00910148203, None, None, None, None]"
C=CCC(C=O)(CC)CC,"[None, 98.915498688022, 60.9367714810288, 81.2768482069681, None, 74.7884051469775, None, None, None, 109.23362917501, None, 104.759490004999, 85.0506873329996, None, 87.7433284520143, None, None, None, None, None, None, None, None, None, None]"
CC1=CCC(C)(C)C1=O,"[109.046631492983, None, None, None, 77.3135013629871, None, None, None, None, None, None, None, None, 82.5921070710004, None, None, None, None, None, None, None]"
CC1(C)CC(=O)[C@@H]2CC[C@@H]21,"[85.840093655004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.2376767270302, None, None, 97.5136435820301, None, 97.1296080740366, None, None]"
CC1(C)C[C@@H]2CC[C@@H]2C1=O,"[74.0422969460064, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.2448203840232, None, None, 98.9349514670442, None, 98.0878143170429, None, None]"
CC1(C)C[C@@H]2CC[C@@H]2[C@@H]1O,"[83.9807844879899, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.6175607300096, None, None, 97.8631660950393, None, 96.4719786420204, None, None, None, 103.660721746027]"
CC1(C)C[C@H](O)[C@@H]2CC[C@@H]21,"[85.8156208039945, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.5465233960262, None, None, 102.209293429017, None, 96.3627920760107, None, 96.7443175480106, None, None]"
C=C[C@H](O)CC(C)(C)C=C,"[None, None, None, None, 71.4776676629895, 71.4375070869839, None, 95.0080001449713, None, 109.566836453989, None, 107.993043882003, None, 104.364786843997, 97.8462233520108, None, None, None, None, None, None, None, 105.619177335004, 108.488148483002, None]"
N[C@@H]1C=CCC(C(=O)O)=C1,"[None, None, None, None, None, 106.300652108996, None, 110.617914029011, None, None, 106.625701771031, None, None, 109.153935532033, 108.32562365202, 76.8692249910387, None, 113.067081656034, 110.863897557032]"
CNC(=O)N1N=CC[C@@H]1C,"[97.2438147119979, 99.7023949739971, None, 87.1384097760077, None, None, None, None, None, None, None, None, None, 108.671381111003, 111.491406557017, 79.1703004940075, None, None, 101.837808100992, None, None]"
O=c1o[nH]c2c1CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 77.0957557400018, 89.2085619669889, None, 91.6922425889961, None, 95.22888331302, 76.714230268002, None]"
C[C@H](NC(=O)CO)C(=O)O,"[None, None, 99.9019428358857, None, 87.1428023389966, 92.5764027699753, None, None, 110.330514906952, 101.656458000093, None, None, None, 109.233001665869, 82.2739600080189, None, 102.755853767957, None]"
O=C(O)C1=CNC=CC1,"[None, None, None, None, None, None, None, None, None, 108.693343926019, None, 83.2428339040339, None, 111.579885326008, 73.3482719920108, None]"
CNC(=O)OCCC#N,"[99.6365065289851, 106.780696493997, None, 102.496692551005, 94.5769014620253, 82.7508668479562, None, None, 93.6092825839714, None, None, 108.535839166988, 99.8448395169942, None, 94.4915602380268, None]"
COc1ncccc1C=O,"[79.0906068510304, 105.115915117026, None, None, None, None, None, 100.774180346002, None, None, None, None, None, 106.431173981023, 113.662587697028, 112.860003686022, 91.0779112780133]"
C1=NCCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, 102.358640570997, 79.9101336049945, None, None, None, 117.935296478013, 117.794734462011, 117.713785801002]"
c1cc2n(c1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, 117.320337657996, 117.357988198008, 117.94031655, 90.6894832070309, None, 91.7694261960152, None, 94.5706263720055, 78.6933936539988, None]"
COCCCCCN,"[86.3182555129739, 85.913512207997, 86.0691344399608, 88.8358216209669, 87.888283031005, 81.4883187399693, 86.9168990989963, 95.1636223770064, None, None, 93.8841315259909, None, 96.0433899949968, None, 95.0682410089976, None, 97.9629400260014, None, 90.4560498590139, None, 99.7802060900147, None]"
CNCC[C@@H]1CCCO1,"[82.7973025140174, 82.914019188008, 81.6659037869846, None, None, None, None, None, None, 91.435591408002, None, None, 92.9403579900195, 90.3443532570105, None, 98.3695658580092, None, None, 96.653956251989, None, 96.2931385770083, None, 92.0461576649943, None]"
CCc1cccc(NC)c1,"[None, None, None, None, None, None, 101.420514616011, 76.1331569340066, None, None, 100.176791778012, None, None, None, None, 111.651421352005, 110.308552092007, 111.815201200984, 89.9634552940091, 90.7352913640223, None, None, 111.557295001993]"
Cc1nc(C)c(O)c(C)n1,"[101.94573964904, None, None, 99.0278227989881, None, None, None, None, None, None, 91.4995973260187, None, None, 91.5999987660149, None, None, None, None, None, None]"
C=C1CCCC(C)(C)C1=O,"[None, None, None, None, None, 73.8979698760141, None, None, None, None, 110.167990076005, None, 81.889296991027, None, 96.8867620910076, None, 97.4690904429999, None, None, None, None, None, None, None]"
C[C@H](N)Cc1cccnc1,"[None, None, None, 103.636248895017, None, None, None, None, None, None, 100.540746998021, None, None, None, 99.5354775800262, None, 88.9826587270242, None, 109.979737376017, 111.977098523004, 106.308182217013, 105.263379732011]"
C=NCC(C)C,"[None, 74.7407144629909, 74.8398608850081, 88.7504803969862, None, 95.9567937530014, None, 84.1985301110109, None, 95.5282051059955, None, None, None, None, None, None]"
C=NCCC,"[None, 74.805347890006, 76.5736682520002, 90.5369985200057, None, None, 84.1395442649993, None, 98.3312878089989, None, 100.219462390011, None, None]"
C=NCCCCCC,"[None, 74.6748260180145, 76.6847373450051, 88.8929249400011, 87.7972942260207, 87.5023649959806, 89.2142095479746, 96.1469289800207, None, 84.0058848480336, None, 98.4894200770277, None, 97.3209983190171, None, 97.3197433010202, None, 97.0536794850142, None, 100.098353153032, None, None]"
O=C(O)c1occc1O,"[None, 114.853599778982, 120.958634839978, None, None, None, None, 120.820582860005, None, None, 117.299629861013, 120.207506567019, 93.8326757879781]"
CCCCCOC=C(C)C,"[88.8941799579979, 87.3059546789771, 88.8201338959708, None, 58.2886835010086, 99.0328428710111, None, 101.76187951197, None, None, None, None, 96.7173346610074, None, 97.0957225880151, None, 98.2459465850003, None, 93.6582282860262, None, 106.784461547987, 85.411505008016, None, None, None, None, None]"
Cc1c(N)[nH][nH]c1=O,"[113.112262303955, None, 113.796247114012, None, None, None, None, None, 89.0661174239918, None, None, 90.2615220690056, None, None, 84.1495844089918]"
CC(=O)C[C@@H]1CCCN1,"[85.210702127988, None, 83.9927071589955, None, None, None, None, None, None, 95.0299629600229, None, None, 90.5307234300037, None, None, 96.0258197430055, None, 95.8061915930249, None, 89.6258554520054, None, 91.260516397016]"
CC[C@@H]1CCOC(=O)C1,"[89.6308755240284, None, None, None, None, None, None, None, None, 100.289743398012, None, None, 97.5092510190411, None, None, 96.9984586930823, None, 94.1803157740635, None, 91.2454561810183, None]"
CCC[C@@H]1CCOC(=O)C1,"[89.3685767619773, 87.8794979049915, None, None, None, None, None, None, None, None, 99.6578418350026, None, None, 97.0486594130269, None, 97.7326442230478, None, None, 97.0329716880309, None, 94.17153064805, None, 91.2812241939994, None]"
CC(=O)OCC(N)=O,"[95.3976832340219, None, 98.5258155989714, None, 85.3795020489898, 104.233637463007, None, 97.2450697300304, None, None, None, None, None, None]"
COC1C=CC(C)C=C1,"[83.5019951209503, 60.6035642019783, None, None, None, 65.9750412419711, None, None, None, 94.4570472430069, None, None, 69.7262900439883, None, None, 73.5635075790024, None, None, None, None, None]"
CCNC(=O)NC(C)=O,"[83.8577927240151, None, 102.294007143982, None, 107.469073867042, 104.037227146003, 90.4510297869909, None, 101.33203584702, None, None, 91.5974887300213, None, 108.463048122923, 115.631710939015, 97.2199693700224, None, None]"
CN(C)CCNCCC#N,"[77.0348873670485, None, 78.6902561090068, 73.0508327260484, None, 84.9415007670256, 75.5545936360049, None, None, 91.9545413510472, None, None, None, None, None, 89.3221410959518, None, 86.8855236490755, None, 93.6557182500325, 91.0678711340387, None, 92.0894557860276, None]"
CN(C)CCNCCCN,"[78.5672643450319, None, 78.7046888159703, 72.1045491540476, 80.9154030229889, 83.2949171510094, 80.6995399269989, 81.0534550029971, 86.4318346420438, 91.7229905299898, None, None, None, None, None, 91.4450040430139, None, 86.4801528350289, None, 93.2867429580367, 90.1491979580396, None, 97.758999601017, None, 90.3073302260327, None, None, None]"
O[C@@H]1CCCOO1,"[None, None, None, None, None, None, None, 106.797011728027, None, 99.2242331160273, None, 98.2760670170313, None, 97.2720526170336, None]"
C=CCN1C[C@@H]1C(=O)OC,"[None, 95.8055640839908, 65.7660807449993, None, None, None, None, 100.510626566025, None, None, 109.526048369021, None, 106.905570785038, 80.8990877890301, None, 104.837301121017, None, None, 98.172528032043, None, None]"
NNC(=O)[C@@H]1CN1CCO,"[83.9217986419962, 85.0870828550147, None, None, None, None, 83.421046460012, 84.5022444669932, 96.6363859999977, None, 88.4128805550003, None, 84.8756123220136, None, 105.740914081018, None, 95.7377931120192, None, 93.3796142900162, None, 106.458156868026]"
C#C[C@@H]1C[C@@H]1C(=O)OCC,"[None, None, None, None, None, None, 100.353121807031, 95.2753189789741, 90.1479429399714, None, 131.771869928, None, 108.227104739019, None, None, 96.0810405350087, None, 101.485775552025, None, None]"
COC(=O)[C@@H]1CN1CCO,"[None, 100.725862153017, None, None, None, None, 81.8384687620483, 84.7137149999943, 97.3159782469941, None, 98.4674572620118, None, None, None, 105.22572919207, None, 95.6957500090184, None, 92.9177676660408, None, 104.767020113016]"
C=CCN1C[C@@H]1C(=O)NN,"[None, 96.2467029109828, 67.987462604991, None, None, None, None, 85.4943361960209, 85.8683315600398, None, 109.617664683039, None, 106.780068985034, 81.2272749960219, None, 105.363781172043, None, None, 83.9607042000406, 89.0780400950331, None]"
C=C=Cc1ccccc1C,"[None, None, None, None, None, None, None, None, 102.301537251962, None, 84.094991125987, None, None, 111.124313792016, 111.181417111015, 111.242285484004, 110.754710990986, 90.2985451000192, None, None]"
N[C@@H]1CC[C@@H]1O,"[None, None, None, None, None, None, 98.9656994080023, None, None, 99.254981057021, None, 99.3478523890005, None, None, 103.104748772003]"
C[C@@H]1C[C@H](O)[C@@H]1N,"[None, None, None, None, None, None, None, 98.712185772036, None, None, None, 99.7362804600186, None, None, 103.17879483403, None, 98.2440640580407, None]"
C[C@@H]1C[C@H](N)[C@@H]1O,"[None, None, None, None, None, None, None, 99.4080932530268, None, None, None, 99.5725006110397, None, None, 98.727873497032, None, None, None]"
C=C[C@H](C)ON,"[None, None, None, None, 57.0857487480138, 109.544873639045, None, 106.96141908604, None, 101.937582032025, None, None, 82.1861087480267, None]"
C[C@]12CCCC[C@@H]1CO2,"[None, None, None, None, None, None, None, None, None, None, 99.2041528280066, None, None, 99.792756269983, None, 94.917011339987, None, 95.7083001889867, None, 98.5597010849929, None, None, 95.5482853939983, None]"
OCCNC1=NCCO1,"[97.1572184700382, 82.0091512100454, 86.6125572340156, 111.552274930006, None, None, None, None, None, 103.737905353046, 88.7743257390151, None, 90.5144081960449, None, 97.9748626970427, 87.5964913460283, None, 94.5612137370292, None]"
CN(C)C(=O)C1=CCCC1,"[87.2143383649944, None, None, None, 98.3614082410298, None, None, None, None, None, 91.4393564620282, None, None, None, None, None, 110.536965368037, 81.12122597504, None, 95.46733673306, None, 85.284748190015, None]"
O/N=C/C1=CCCOC1,"[64.2123684609984, None, 116.048376914962, None, None, None, None, None, None, 82.282117625034, 104.783335347046, 108.650045805021, 79.5405308040359, None, 95.0519257750388, None, 81.7512450110188, None]"
C=C=CCC[C@@H]1CC1=C,"[None, None, None, 74.0322568020317, None, None, None, None, None, 89.6515833210118, None, None, 86.2266391989912, None, 96.0779029900166, None, None, 96.0427624859983, None, 106.561695853015, None]"
CC1(C)CC=CCC12CC2,"[84.7250101620015, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.4903217960233, None, 107.656071549034, 108.162471312039, 81.7123394530457, None, None, None, None, None]"
C=C=CCCC=C1CC1,"[None, None, None, 62.7615676530587, 97.7979051589901, None, None, None, None, 89.8881542140209, None, None, 86.5065082130337, None, 84.3328170370286, None, 104.612025390015, 96.9683382610157, None, None, None]"
C=C=CCC[C@@H]1CC12CC2,"[None, None, None, 73.633788587039, None, None, None, None, None, None, None, None, None, None, 86.4588175290114, None, 95.6813173020192, None, None, 105.168625873036, None, None, None, None, None]"
C=C1C[C@@H]1CCC=C1CC1,"[None, None, None, None, 72.5977712279795, 97.8123378659893, None, None, None, None, None, 106.985891937014, None, 97.1710236680033, None, None, 96.9049598519974, None, 84.7287752159919, None, 104.693601559987, 97.1478058349906, None, None, None]"
CC1(C)CC=CCC1(C)C,"[84.237435668984, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 83.6933853660378, None, 107.864404537007, None, None, None, None, None, None, None, None, None]"
C=CC(=C)C1(C=C)CC1,"[None, 107.846206776017, None, None, 94.8184924270217, None, None, None, None, 109.573111544045, None, None, 110.434681401045, None, 104.655323511048, 109.238021738035, None, None, None, None, None]"
C1=C2CCCC2=CCC1,"[None, None, None, None, None, None, None, None, None, None, 109.199116180026, 83.1963982380085, None, 96.4776262230062, None, None, None, None, 74.5976424109954, None, None, None]"
O=C1C=C2CCC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, None, 108.04700965601, 90.1535905209928, None, 95.850117223021, None, 95.730890513001, None, None, 92.0831806960078, None, 100.188714449018, None]"
CCc1noc(N)c1CC,"[81.1952720370314, 106.631349352017, None, None, None, 114.224208252037, None, 109.419999348003, 77.6153331920098, None, 99.7488306400226, None, None, 88.5183020670195, None, 84.3277969650412, None, 87.1057793080544, None, 99.5568128860437, None, None]"
CC(=O)C[C@@H]1CCOC1=O,"[86.1224727050045, None, 84.5298548629591, None, None, None, None, None, None, None, 95.3041843930082, None, None, 90.9066013210178, None, None, 98.2848521430091, None, 94.9847823119943, None]"
CC/C=C(\N)C(=O)OCC,"[None, None, None, 105.229494246025, None, None, None, 82.2212492519736, 90.1592381020142, 99.0742584650136, None, None, 74.3980945489998, None, 111.089173287998, 87.1352722310156, None, 96.0553126660023, None, 101.467577790999, None, None]"
CCOC(=O)/C=C/CN,"[89.5486718450219, 94.5743914260316, None, None, 106.363403009016, None, 95.769168562047, 71.6314073680294, 101.419259598014, None, None, 95.5746407720388, None, 112.264497645063, 109.789602149033, 70.8608263160488, None, 99.3214970110314, None]"
CC1(C)CCC(=O)C[C@@H]1O,"[87.4603218929797, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.1480551810335, None, 88.4392359330407, None, 91.187097844023, None, None, 104.156453856023]"
CC[C@@H]1CC(=O)C(O)=C1C,"[89.7212368199786, None, None, None, None, None, 119.953992930982, None, 107.956020851026, None, 99.201642792013, None, None, 97.4615603350189, None, None, 91.0986190749967, None, 89.7212368200143, 82.6648981149949, None, None]"
CCc1occc1O,"[73.5246020210293, 111.045875166965, None, None, None, None, 113.880333319978, None, 99.1558346349859, None, None, 82.2996878769896, None, 117.26637188399, 118.400908156015, 76.9137781299975]"
C[C@H](C(N)=O)N(C)C,"[None, None, 102.072496467041, None, None, 78.7511244819957, None, 100.553924687023, None, None, None, 115.685676713021, None, 91.5987437480181, None, None, None, None, None]"
C#CCCCCN(C)C,"[None, 125.867010237927, 79.9791595949985, 90.0902121119745, 81.5391469690193, 80.6480841889861, 80.8055889480165, None, 131.392226982995, 89.3403388570129, None, 100.688839122003, None, 97.0932125520214, None, 92.3247716610042, None, 91.5761534240038, None, None, None, None, None]"
Nn1ccc(=O)[nH]1,"[41.8146897240105, None, None, None, None, None, None, 78.8170129270078, None, 114.493409613, 119.113130871, 76.1883777260098]"
NCCC[C@@H]1CNCCO1,"[None, 81.7154769980021, 89.7544947970017, None, None, None, None, None, None, None, 101.81270774102, None, 90.2721897220144, None, 97.1735337040327, None, 96.8133435380146, None, None, 91.399823395021, None, 94.5549386470094, 91.1833327900325, None, 94.7300136580311, None]"
CC(=O)OC[C@H](C)C(C)C,"[94.6026293310674, None, 100.343081663127, None, None, None, None, 85.816875822134, None, 97.2701700901454, None, None, 95.4234111031353, None, None, 99.295769142132, None, None, 93.6161851831323, None, None, None, None, None, None]"
C=C(C)Cc1cncnc1,"[None, 99.4727266800063, 86.7550017770127, 92.5287120859887, None, None, None, None, None, None, 110.484882121026, None, 89.0836876760188, None, None, 82.2827451340324, None, 105.338680812035, 107.434560872022, None]"
C[C@@H](N)C(=O)NCC(N)=O,"[None, None, None, None, 99.830406809995, None, 82.3272982730269, 104.266895439994, None, 100.83379370103, None, None, None, 99.4764917339611, None, 111.831516435014, None, None, 116.814565404025, None]"
C/N=C(/NC)NN,"[83.2033008370267, None, None, 80.4334761110286, 77.5845852510161, None, 86.9131340450414, None, None, 95.2426885110208, 91.9928194000219, None, None, 79.2794870600172, 80.1347818270337, None]"
CCOC(=O)C1(C)CC1,"[90.0958596930315, 94.6346322899866, 100.51878418304, None, 101.719208900006, None, None, None, None, None, None, None, 96.0935907150484, None, 98.4448669380331, None, None, None, None, None, None]"
CC1(C)C(=O)[C@@H]2CCC[C@@H]21,"[77.9523055250151, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.0624646109921, None, 96.9055873609958, None, 95.8639224209862, None, None]"
CC(C)(O)C(C)(C)C#N,"[85.1774441510363, None, 96.7888706870051, 72.2833892190241, 79.2669368800489, None, None, None, None, None, None, None, None, None, 103.402815547036, None, None, None, None, None, None]"
C=CC#CC1CC1,"[None, 134.850429082039, None, 132.25442434903, None, None, None, 111.205889962024, None, None, 93.5484142110181, None, None, None, None]"
CCOCCCCON=O,"[86.8309303660706, 86.2410719060618, 86.3439833820159, None, 90.4717375840813, None, 62.0656601719608, 39.7840706000723, None, 100.552042160028, None, None, 93.0589571910411, None, 93.4580529151749, None, 97.0781523360238, None, 97.6058874050468, None, 95.0236878699317, None]"
CN/N=C(\C)C(=O)OC,"[74.9816779189889, 68.3746356579766, None, None, 96.5516722850332, None, None, 91.4224137189996, 89.9377274250027, None, None, 86.5579639510107, 85.9197872980169, None, None, 97.6309877650191, None, None]"
CCOCCCON=O,"[87.8707127789067, None, None, 87.3768631960121, None, 61.6289139079578, 40.7052538118867, None, 101.386629130025, None, None, 93.9519024979981, None, 92.1189487089888, None, 98.6739077229899, None, 95.3386973880281, None]"
CCO/C=C/C(=N)OCC,"[90.4209093549599, 66.9062645979742, 102.593328936975, None, 117.395638737985, None, 97.3272734090012, None, 89.8862716870256, 101.635750203003, None, None, None, None, 107.794123529006, 113.311182657024, 96.1105334580056, 95.6085262580246, None, 101.246694623022, None, None]"
CC1CC(C(=O)N(C)C)C1,"[90.2439518170143, None, None, 85.3355764189937, None, 91.8842603430106, None, None, None, None, 99.5166523100024, None, None, 96.4763712050094, None, None, 93.4505228070156, 91.0910889670157, None, None, None, None, None, None, None]"
CN1CCC2(CCC2)C1=O,"[96.364674603006, None, None, None, None, None, None, None, None, None, None, 91.9413636620092, None, None, None, None, 95.6348816360294, None, None, None, 98.8910258370125, None, None, None]"
C1N[C@@H]2C[C@H]12,"[None, None, None, None, None, None, 93.6550907409984, None, 90.9925700539969, None, 105.250202042991, None, None]"
COC(=O)/C=N/N(C)C,"[91.8629250369932, None, None, 96.3627920760464, None, 65.9882189310449, 75.4893327000269, None, 97.579532027042, None, None, 103.779320947048, 89.8021854810239, None, None, None, None, None]"
COc1cc(C=O)[nH]c1C,"[None, 104.21481219309, None, None, 112.0662048011, None, None, None, 113.218938834114, None, 96.2818434151081, None, None, 117.988634743128, 91.3176197161215, 94.1658830670999, 82.9535522551222, None, None]"
CC(C)c1ccon1,"[None, None, 106.158207565999, None, None, None, None, None, None, None, None, 86.3533960170279, None, None, None, 119.695459223028, 116.811427859033]"
C=C[C@H](C)CCOC(C)=O,"[None, None, None, None, 88.852136854997, 93.7266267669962, 102.664864962973, 94.595099223015, None, 109.535461003997, None, 106.145657385995, None, 100.805555795994, None, None, 98.628727074997, None, 95.7773261790264, None, 97.2651500180154, None, None]"
Cc1ccnc(N)c1C#N,"[106.003212842998, None, None, None, None, 112.085657580015, None, None, None, None, 91.0754012420196, None, None, 114.111884141, 105.841943030013, 104.800278090003, None]"
Cc1cc([C@H](C)O)on1,"[109.618292191966, None, None, None, None, None, None, None, None, 92.8600368380083, None, None, 120.034941591991, None, 102.167250326016, None, None, 104.705524230993]"
CC[C@H](C(N)=O)C(=O)NC,"[90.5238208310211, None, None, 103.920510472013, None, None, None, 101.007613694019, 100.200009610989, 100.150436400043, None, None, 97.3981819260362, None, None, 115.268383228041, None, 109.118167519016, 92.2726884140287, None, None]"
CN1CCCC(=O)CCC1,"[82.4276997129518, None, None, None, None, None, None, None, None, None, 87.9485238949242, None, None, 91.2768316309034, None, 95.1014989859493, None, 88.0263350109418, None, None, None, None, None, None, None]"
CC1=NC(=O)CO1,"[110.088296432993, None, None, None, None, None, None, 94.9295615200267, None, None, 87.5745285310124, None]"
C/C=C\CN1C=CC=CC1,"[100.064467666975, None, None, None, None, None, None, None, None, None, None, None, None, 105.232004282019, 106.706022923007, None, None, 106.49266986301, 114.195970347002, 109.511615662022, 110.722080522998, 66.6991866279977, None]"
CC/C=C/c1ccccn1,"[71.5385360359785, 99.9031978539895, None, 112.358623995003, None, None, None, None, None, None, 100.496821368025, None, None, 78.8948240430253, None, 106.340185176039, 105.890888732032, 111.893639826036, 110.280314187043, 112.627197847039, 105.274674894018]"
C/C=C/Cc1ccccn1,"[101.564214177005, None, 90.4196543369988, 84.2361806510228, None, None, None, None, None, None, 86.8102225690159, None, None, 106.574246033019, 106.813326962021, 76.7581558980337, None, 112.091305161001, 110.097081559006, 112.47534066903, None]"
C=CCCc1cccnc1,"[None, 99.3302821370449, 64.0799640620117, 102.748951168974, None, None, None, None, None, None, 109.382976316918, None, 106.030823239035, 84.5442875700297, None, 88.3112240970072, None, 110.064451091017, 111.982118595026, 106.261746551023, 105.375076334014]"
CNC(=O)C1=NOCC1,"[103.831404194059, None, None, None, None, None, None, None, None, 91.6050188380736, None, None, 113.124184975068, None, None, 82.8380905990571, None]"
CC(C)(C)OON=O,"[None, None, None, None, 12.5313547300004, 19.7025275820152, None, None, None, None, None, None, None, None, None, None]"
C=COC[C@H](C)OC=C,"[None, 102.338560283012, 68.2798817990018, None, None, None, 101.549781470006, None, None, None, 108.877831572017, 96.6564662880184, None, None, 101.908089109028, None, None, 107.189204853035, 114.384223047026, None]"
C=C[C@@H]1CCC1=O,"[None, None, None, None, None, None, None, 109.200998707021, None, 105.27404738502, None, 100.466073427031, None, 92.5142793790251, None]"
C=CCN1CC[C@H](CO)C1,"[None, 92.9033349590059, 68.405383599006, None, None, None, None, 98.6331196379859, None, None, 109.559933855007, None, 107.05178038199, 77.6573762950106, None, 92.5425172839895, None, 96.5629674470047, None, None, 92.2770809770176, None, 106.742418444986, 90.4171443010051, None]"
C#CCCCC[C@H](C)CC,"[None, 124.888723707007, 78.3601863750197, None, 87.0455384439925, None, None, None, 88.4699838740345, 131.486980842006, 88.3890352130248, None, 97.411987124037, None, 96.5384945960309, None, 96.2943935950051, None, None, None, None, None, 96.3012961940233, None, None, None, None]"
C#CCC[C@H](O)C=C,"[None, 124.253684599005, 80.175569912002, None, None, None, None, 131.588009791, 88.4775139820154, None, 100.31107870403, None, None, 105.480497846033, 107.473466430031, 109.790229658032, None]"
C=Nc1cc[nH]c1,"[None, 95.0763986260126, None, None, None, None, None, 96.4657035520006, None, 117.052391314995, 117.501060250004, 94.73440622102, 119.188431951024]"
NOc1cc[nH]c1,"[30.2559739440513, 73.6764591990383, None, None, None, None, None, 86.2316592710499, None, 117.898273447035, None, 92.2086824960476, None]"
N/C=C1/C=CN=C1,"[112.71316658, None, None, None, None, None, None, 86.2912726260064, None, 106.652057149, 116.446845130026, 113.92425895001, 107.894524969002]"
N/N=C1/C=CC=N1,"[79.4194215670206, None, None, None, None, None, None, 93.9148794670203, None, 117.125182359025, 116.451865202013, 109.237394229001]"
COc1ccc[nH]1,"[49.6554146790113, 107.168497056016, None, None, None, None, None, 97.3385685710084, None, None, 118.147394520013, 117.35736068901, 118.437931187028, 81.3979574440191]"
C=Cc1cc[nH]c1,"[None, 121.748668671016, None, None, None, None, None, 110.476724504046, None, None, 117.451487039022, 117.910196118041, 94.1087797480301, 118.258463613018]"
C=Nc1ccc[nH]1,"[None, 98.5866839719961, None, None, None, None, None, 98.114169695012, None, 117.20173845701, 117.290844734999, 118.116019070021, 90.1090373819983]"
OOc1ccc[nH]1,"[2.98757034898343, 86.3885365210105, None, None, None, None, None, None, 116.067202185021, None, 115.481736288001, 78.8916864979976]"
OOc1cc[nH]c1,"[16.4658361600187, 85.6888639859935, None, None, None, None, None, None, 118.730977890002, 117.844935182027, 89.8856441780272, 119.350329273007]"
C#Cc1cc[nH]c1,"[None, 146.169436423997, None, None, None, None, None, 124.303885319021, 118.768628429978, 118.329372130017, 95.2546111820264, 119.133211159021]"
O=Nc1cc[nH]c1,"[None, 62.3863172709717, None, None, None, None, None, 120.686923443022, 117.925883843001, 100.976865753025, 119.571839950019]"
O=Nc1ccc[nH]1,"[None, 65.9775512780005, None, None, None, None, None, 118.773020993038, 118.297369171026, 117.198600912018, 86.0289738640265]"
CCCC(=O)/C=C(/C)N,"[89.0177992309711, 82.3536536509604, None, None, None, None, 106.158835074997, 111.609378249004, 99.9872840599913, None, None, 97.3893968000227, None, 89.9377274250027, None, None, None, None, None, None, None]"
CC(=O)C(=CN)C(C)=O,"[None, None, None, None, 118.420360935001, None, None, None, 96.2812159060027, None, None, 104.991668335019, 100.757865112043, None, None, None, None]"
COCc1ccc(N)cc1,"[84.4030980449938, 73.3965901850315, 99.1771699410034, None, None, None, 105.939834434051, None, None, None, 96.083550571038, None, None, 83.1022718880321, None, 110.708902834031, 111.764372972041, 92.1020059659959, None, None, None]"
CCC[C@H](C#CCO)CO,"[89.3208860779907, 89.1363984319571, None, None, None, 120.782932319993, None, None, 98.1631153969954, 100.037484780007, None, None, 97.1810638120137, None, 98.3105800120155, None, None, 82.3467510520135, None, 103.774928383988, 94.4363394459878, None, 103.599225864003]"
COC/C=C/C=C/COC,"[84.0115324290193, 65.1354342000221, 97.0549345029754, None, 115.921620096996, None, None, None, None, 95.3412074240575, None, None, 74.3491488470164, None, None, None, None, None, None, None, None, None, None]"
C=COC(=O)C(C#N)C#N,"[None, None, 78.953182379985, None, 72.6699347629756, None, None, None, None, 113.559048712004, None, 113.378326119997, 82.0380166240082]"
CCN(CC(C)C)N=O,"[79.8134972190244, 68.1713227419905, 69.1389416200088, 76.8190242709871, 87.7094429659928, None, 44.5399613109785, None, 100.214442318024, None, None, 86.0277188460297, None, 86.9664723100138, None, None, None, None, None, None, None, None]"
CC[C@@H]1C[C@H](C)C(=O)C1=O,"[89.3428488930065, None, None, None, None, None, None, None, None, None, 99.4821393150182, None, None, 96.7280023140161, None, None, 96.9852810040086, None, None, 100.757237603009, None, None]"
O=C(O)C1=CCCCNC1,"[None, 109.709908505985, 103.568477922974, None, None, None, None, None, None, None, 112.007846463997, 105.755974297016, 80.6512217340139, None, 95.9913067479856, None, 95.9749915139911, None, 101.893028892995, 73.3263091769949, None]"
O=C(O)[C@@H]1CNCC[C@@H]1O,"[None, 114.527295098985, None, None, None, None, None, None, None, None, 112.314698365007, None, 90.8582831279614, None, 98.1304849290065, 91.6853399900135, None, 100.480506133994, None, None, 106.010742951014]"
NCC[C@H](O)CC(=O)O,"[91.7110678589842, 85.3255362749834, None, None, None, 97.4766205510165, None, None, 101.549781470006, None, 92.3373218410082, None, 100.619185623001, None, None, 110.558300674019, 94.3171127360035, None, 117.149655209999]"
c1cn(C2CCCC2)cn1,"[None, None, 80.7955488040062, None, None, None, None, None, None, None, None, 115.208769873013, 119.295108481004, 88.0991260550077, None, None, None, None, None, None, None, None, 115.331134128025]"
C1N2CN1C2,"[None, None, None, None, None, None, 103.507609550003, None, None, None, None, None]"
CN(C)c1nc(=O)cco1,"[87.4176512810161, None, 106.032078257032, None, None, None, None, None, None, None, 91.6840849720167, None, None, None, None, None, 115.707012019003, 110.976849177032]"
OCCC1=CCC=CC1,"[96.5215518530023, 75.2885298199989, 101.416122053022, None, None, None, None, None, None, 105.675025636006, 92.571382697988, None, 88.2779661200199, None, 108.62620046301, 74.8411159030227, None, 108.680166237016, 108.517641405999, 75.6305222249915, None]"
C=CC12CCC(CC1)N=N2,"[None, 104.042247217991, None, None, None, None, None, None, None, None, None, 108.63875064305, None, 106.443724161027, None, None, None, None, 102.118304624033, None, None, None, None]"
CCC[C@@H]1O[C@]1(C)CCC,"[88.7667956309985, 84.5869581819576, None, None, None, None, None, 85.1535988089895, 88.6613741189793, None, 99.6885897759963, None, None, 96.453780880995, None, None, None, None, 98.7027731370241, None, None, 96.9645732069895, None, 96.3006686850249, None, 100.245817768016, None, None]"
CCC(CC)[C@]1(C)CO1,"[None, 85.9367300409741, None, None, None, None, None, None, None, None, None, None, None, None, 95.7465782380327, None, None, None, None, None, 98.2923822510258, None, None, 102.618429297018, None]"
N#CNC1=NCCC(N)=N1,"[None, None, 98.6506898899772, None, None, None, None, 112.824235673005, None, None, 95.3525025860289, 83.090976726025, None, None, None, 107.26199589703, None]"
C1CO[C@@H]2CCNC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.738919313032, None, 94.4193967030306, None, None, 100.243307732023, None, 91.6112939280221, None, 96.3991875980259, 89.6484457760197, None, None, 97.1967515370097, None]"
CCONCCCN,"[87.3392126560001, 55.2302046349545, 55.0475995159875, 69.3849251479941, 84.4369835309796, 81.8723542479984, 86.5661215679902, 101.207789065013, None, None, 93.4950759460101, None, 78.9243169659865, 93.7667873430018, None, 98.4586721359983, None, 90.1215875620022, None, 98.0903243530009, None]"
O=C=NCC(O)(O)O,"[None, None, 96.2780783610463, None, 105.301030272023, None, None, None, None, 112.88510404603, None, None]"
COC(=O)[C@H](C)CC(C)C,"[None, 100.422147796999, None, None, None, None, 87.0499310070171, 87.7169730739738, None, 98.2578692560059, None, None, None, 100.915369871002, None, None, 98.5697412290032, None, 95.5978586050159, None, None, None, None, None, None]"
O=C(O)CNC(=O)[C@@H]1CN1,"[None, None, 85.9116296810375, 93.5333539949848, 101.919384271, None, None, None, None, None, None, 81.5485596040669, None, 109.965304669018, None, 105.857630755044, None, 99.4645690630625]"
N#CNC=O,"[None, None, 85.4711183630082, None, 103.239663207019, None]"
CC/C=C/C[C@H](O)CCO,"[76.0239703679612, 99.8919026919824, None, 103.202012666972, None, None, None, 89.7908903189811, 98.476869896988, 100.624205695024, None, None, 83.7291533790189, None, 106.540988055995, 106.744928481016, 86.3891640300089, None, None, 106.148167422024, 99.4363311579911, None, 91.8240194790201, None, 106.515260186989]"
O[C@@H]1CCCNN1,"[None, None, None, None, None, None, None, 104.281955656028, None, 97.7113089170304, None, 98.2948922870194, None, 93.4630729870195, None, 79.0046381180334, 94.7921370490169]"
N=C(N)C1CCC1,"[None, 99.8944127280117, 96.2335252220161, None, None, None, None, 95.7195953510295, 102.725105827035, None, 90.2119488580238, None, None, 99.2738063270448, None, None, None]"
CCC(=O)[C@H](C)[C@H](O)CC,"[84.4896942869892, 86.0873322009862, None, None, None, None, None, None, 90.7729419039629, 100.489291260008, None, None, 89.0749025500053, None, None, 100.002344276025, None, None, None, 105.85700324601, 98.0802842090262, None, 101.561076632013, None, None]"
CC(C)N[C@@H]1C=CCCC1,"[80.7773510430165, None, 82.6987836010164, None, None, None, None, None, None, None, None, None, None, 88.783738374027, None, None, None, 95.1247168190333, None, 107.529942240031, 107.993043882039, 83.3482554160175, None, 96.9877910400379, None, 98.5283256350365, None]"
Cc1[nH]cnc1C(=O)NN,"[114.863012413994, None, None, None, None, 113.596071742982, None, 86.0697619489949, None, None, 88.2014100219991, None, None, 95.5031047460054, None, 84.9389907310319, 82.0624894749821, None]"
Oc1cnc[nH]1,"[116.965795073035, None, None, None, None, None, 70.0820876470174, None, 115.225085107043, 81.9740107060271]"
O=C1C=NCN1,"[None, None, None, None, None, None, 109.697358326016, 71.9119038910346, None, 107.973591103017]"
CC1=C(C)C(=O)[C@H](CO)C1,"[106.010115442052, None, 111.450618472013, None, None, None, None, 98.1951183560216, None, None, None, None, None, 89.4369752430186, None, None, None, 96.1845795200327, None, 106.422388855045, 85.9197872980169, None]"
NC(=O)C(=NO)C(N)=O,"[None, None, 94.7820969049709, None, 62.4057700499939, None, None, None, 120.226959346006, None, 83.2823669710055, None, None]"
CCCCC1=CCOC1=O,"[89.179069043992, 88.0671230959815, 77.388802443011, 111.020774806992, None, None, None, None, None, None, 100.195617048, None, None, 96.9564155900101, None, 97.6598531789819, None, 86.215344036984, None, 114.907565553024, 78.7417118470195, None]"
Cc1c(N)nc(N)nc1N,"[None, None, 107.176654672996, None, None, 111.224715232013, None, None, None, None, None, None, None, 97.5243112350031, None, 104.920132308986, None, None, None]"
CCCOCOC,"[90.1686507369904, 86.1130600699926, 85.5771673840258, 90.0337363019744, 88.9594408940115, 84.1985301110109, 99.9715963350309, None, None, 98.0156507820111, None, 94.0203009790395, None, 95.7365380940224, None, 95.8865127449291, None, None]"
CCCCCOCOC,"[89.3786169060232, 87.2532439230032, 88.5936031470077, 86.14631804698, 85.3920522290295, 88.9569308580178, None, 84.1658996429863, 100.139141238036, None, None, 97.1553359430073, None, 97.0373642510198, None, 98.1166797310413, None, 93.7492170910462, None, 95.7503432920232, None, 95.8413320970432, None, None]"
N#C/C(N)=C(C#N)/N=C/N,"[None, None, 106.180797890013, None, None, None, None, None, 108.759859879994, 85.6844714230046, None, 104.447618032002, 89.7626524140167, None]"
NC(=O)N(C=O)CCCO,"[102.795386835, None, 105.315462978986, 101.072874629997, None, None, 89.8185007150184, 90.5445286279688, 96.1895995920557, 111.024539861054, None, 96.623208311031, 96.2197200240509, None, 99.1432844550176, None, 92.8317989330439, None, 104.628968133007]"
CC[C@H](C)N(N=O)C(N)=O,"[89.8517586920414, None, None, None, 47.061919981996, None, 73.5384072189945, None, None, 99.9803814610443, None, None, 96.4951964750332, None, None, 100.218834881013, None, None, 118.387730467012, None]"
CCNC[C@H](N)CC,"[82.5833219449869, 82.4848030319859, 84.174057260037, None, None, None, 89.4564280220408, 100.401440000016, None, None, 90.4560498590139, None, 92.9227877380282, 90.5062505790298, None, None, 100.769787783013, None, 97.9767452240379, None, 99.8071889770179, None, None]"
CCN[C@H](C)CN,"[81.0478074220114, 82.3950692449628, None, None, None, 87.720738128, 100.429050396017, None, None, 89.171538936011, None, 93.3808693080131, None, 100.25460289403, None, None, 91.4261787730258, None, 98.4254141590109, None]"
Cc1c[nH]cc(C)c1=O,"[108.220829648963, None, None, None, None, None, None, None, None, 89.6898613699865, None, None, 111.487641502991, 89.5179239039926, None, None, None, None]"
CCc1ccc(N)c(C)c1,"[77.2965586200299, 101.069737084969, None, None, None, 105.981250028018, None, 103.741042897966, None, None, 99.9897940960206, None, None, 86.0026184860217, None, 110.548888039007, 111.37719991902, 90.1918685700032, None, 89.4445053510352, None, None, 110.239526102003]"
C#Cc1cncn1C,"[None, None, None, None, None, None, 83.0131656100431, None, 120.924121845029, 115.85196659803, 115.521269355044, 94.2656569980264, None, None]"
C=C(CCC)[C@H](C)CCC,"[None, 96.5730075910151, 74.8806489699943, 89.5260815210076, None, None, None, 87.9497789129924, 88.6864744789872, 109.777679478028, None, 85.4428804580438, None, 97.3009180310321, None, 100.769160274015, None, None, None, 99.5499102870254, None, None, 97.4251648130394, None, 96.4600559710149, None, 99.9966966950388, None, None]"
CN1CCC[C@H]1C(=O)NN,"[79.1721830210028, None, None, None, None, None, None, 84.8097238770016, 85.2791006090293, None, 91.1117967640348, None, None, 90.8752258710257, None, 96.4280530120243, None, 95.8996904340385, None, None, 84.3924303920207, 88.9506557680336, None]"
NC1=N[C@H](O)C=C1,"[111.986511158015, None, None, None, None, None, None, 100.033719726017, None, None, 104.292623309001, 115.405807699015, 114.321472147006]"
CN1CCCN=C1N,"[77.9309702189619, None, None, None, None, None, 102.009745567021, None, 89.9076069930074, None, None, 89.310845934016, None, 97.771549781021, None, 84.9433832940208, None, 96.1933646460105, None]"
Cc1ccnc([C@H](C)O)c1,"[103.324376921984, None, None, None, None, None, None, None, None, None, 90.9919425450163, None, None, 112.758347228029, 106.675274982049, None, 101.714816337017, None, None, None, 111.721702360042]"
Cc1ccc([C@H](C)O)nc1,"[104.831026030997, None, None, None, None, None, None, None, None, None, 90.0644842430037, None, None, 110.481744575998, 111.507721791011, None, None, None, None, 105.146035549022, 106.542870582991]"
Cc1cccc([C@H](C)O)n1,"[100.681936523021, None, None, None, None, None, None, None, None, None, 90.9749998020234, None, None, None, None, None, None, 101.724228972029, None, None, None]"
Cc1cc(O)co1,"[111.972705960015, None, None, 113.838917725976, None, None, None, 85.9254348790026, None, None, 118.510722231023, 78.5434190030208, 119.739384853024]"
C=C/C=C/CCC(N)=O,"[None, 115.196847202043, None, None, None, 87.427063916028, 101.984645207014, None, 110.253958809038, None, 107.014757351012, 108.225849721022, 106.943848834013, 78.256019881033, None, None, None, 112.246299884037, None]"
c1ncn([C@@H]2CCCO2)n1,"[None, None, None, None, None, None, None, None, None, None, None, 116.338913582013, 117.133967485003, None, 100.128473584991, None, 99.6904723029916, None, None, None]"
O=NN1CC[C@@H]2O[C@@H]2C1,"[None, 47.2351124659868, None, None, None, None, None, None, None, None, 89.9873006360203, None, 97.7539795290296, None, None, None, 87.2563814680309, None]"
CC(C)=C=CC(C)(C)C#N,"[None, None, None, None, None, 69.57192282995, None, None, None, 90.0186760860124, None, None, None, None, None, None, None, None, None, None, None, None]"
OCc1cc[nH]c1,"[84.6082934880108, 104.815965814999, None, None, None, None, None, 104.627713115011, None, None, 117.649779883021, 117.875055614023, 95.3562676400194, 117.844935182027]"
CC(=O)NC(=O)[C@@H](C)N,"[91.240436109031, None, 105.454769976956, 104.861773972026, None, None, None, None, 96.4694686060268, None, None, None, None, 100.679426487027, None, None, 99.7582432749988, None]"
CN1CNC(=O)N(C)C1=O,"[93.0846850600118, None, None, None, None, None, 104.132608514012, None, None, None, 93.6619933400167, None, None, None, None, 106.306299690017, 96.1130434940349, None, None]"
CC(=N)OC(C)C,"[100.411480144026, None, 103.751083042012, 82.8255404189817, 88.5214396120115, None, 95.7377931120192, None, None, 96.716707152009, 96.8089509750257, None, None, None, None, None, None]"
C1=CCC=CC=CCC=C1,"[None, None, None, None, None, None, None, None, None, None, 99.9213956150149, 106.684687617025, 80.0770509990011, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C=CC(=O)CCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 102.855000190028, 106.044000928038, 88.8326840760461, None, 96.1839520110342, None, 96.2611356180177, None]"
C[C@@H]1CCC=CC(=O)C1,"[None, None, None, None, None, None, None, None, None, 100.376967149042, None, None, None, 96.5849302620206, None, 80.0061424820374, None, 104.059189961019, 108.360764156038, 90.0406389010283, None]"
C[C@@H]1CC=CC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 101.067854558045, None, None, None, 80.4566939440413, None, 102.833664884046, 107.630971189026, 88.8816297780296, None, 96.344594315021, None]"
C1C[C@]2(CCOC2)N1,"[None, None, None, None, None, None, None, None, None, 93.7423144920279, None, 100.115923405023, None, 97.0831724080111, None, 92.47788385701, None, 91.1914904070119, None, 93.7630222890113]"
Cc1ccc(CCO)nc1,"[104.742547262006, None, None, None, 101.899303983015, 79.7149783060235, 98.5848014450009, None, None, None, 89.9515326230392, None, None, 110.273411588025, 111.819593764044, 89.1953842780578, None, 92.6397811790293, None, 105.320483051045, 106.146284895029]"
CC#C[C@H](O)[C@H](O)C#CC,"[129.313917174999, None, None, None, None, None, None, None, None, None, None, None, None, 109.986639975035, None, 109.943969363036, None, None, None]"
CC#Cc1ccc(C)o1,"[115.858869197048, None, 145.813011312005, None, None, None, None, None, None, 86.1387879390346, None, None, 118.520762375033, 118.257208595021, None, None, None]"
COC[C@]1(C)N=NC(=O)O1,"[86.1984012940268, 86.215344036984, None, None, None, None, None, None, None, None, 97.6102799680358, None, None, 93.6883487180215, None, 103.57475301303, None, None]"
CC#C[C@](C)(O)[C@@H]1C[C@@H]1C,"[126.062165537041, None, None, None, None, None, None, None, None, None, 90.4177718100392, None, None, 102.574503667022, None, None, 108.068972471026, None, None, None, None, None, None, None]"
C1CNCC2(C1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 98.9349514670442, None, 90.6292423430403, None, 94.7846069410359, 90.7032884050317, None, 97.6052598960128, None, None, None, 98.0068656560332, None, None, None]"
COC1(C)OCCCO1,"[89.0981203829824, 91.5102649789918, 91.258006360951, None, None, None, None, None, None, 94.8630455659806, None, None, 102.693102868008, None, None, None, None, 99.5179073280349, None, None, None]"
C/C=C1\CCC=C1C(C)C,"[100.851363952986, None, None, None, None, None, 102.412606345003, 76.5692756890112, None, None, 80.5244649160129, None, None, 106.203388214027, 84.2455932860348, None, 79.0717815810066, None, 111.852224232033, 86.9928276880186, None, None, None, None, None, None]"
CC1=C[C@@H]2C[C@]2(C)C1=O,"[109.507850607996, None, None, None, None, None, None, None, None, None, 87.6749299710443, None, None, 111.036462532024, None, 107.495429245047, None, 97.8888939640457, None, None]"
CCOC(=O)CNC1CC1,"[90.2866224289779, None, 102.623449369006, None, 86.6897408409991, 76.5441753289676, 95.2997918299837, None, None, None, 102.512380276037, None, None, 96.1958746820398, None, 82.2099540900021, None, 94.9590544430235, 98.7736816540234, None, None, None, None]"
CCn1cnc(C(=O)O)c1,"[85.9932058509742, 88.2359230169833, None, None, None, 114.730608015043, None, 113.254706846988, None, None, 101.373451441023, None, None, 92.4797663840053, None, 116.414842171, 113.776166826027, 120.41897710002]"
CCn1cncc1C(=O)O,"[85.9084921360097, 88.5559526069601, None, None, None, None, 118.323724548996, None, 110.946728745001, None, 101.519033529012, None, None, 92.5738927340173, None, 115.758467757016, 115.509346684003, 114.013365227999]"
CC#CC(=O)C(C)(C)C,"[127.416957467973, None, 114.912585625011, None, None, 75.6876255440257, None, None, 89.4614480940281, None, None, 101.446242485017, None, None, None, None, None, None, None, None]"
CCC(C#CC=O)CC,"[None, 74.2035667589559, 125.465404477978, None, None, None, None, None, None, None, None, None, None, 83.032618388994, 86.519058393002, None, None, None, None, None]"
N#Cc1cc(CO)ccn1,"[None, None, None, None, 99.3898954920014, 84.4890667779908, None, None, None, None, 113.324360346026, 81.0540825119955, None, 103.350104791026, 112.639748027007, 107.107001174029]"
C#CCCC1OCCO1,"[None, 124.366008709971, 80.9147755139905, 87.8625551620343, None, None, None, None, None, 131.868506314006, 88.4599437300241, None, 101.065972031014, None, 92.1415390330031, None, None, None, None]"
C=C(C)[C@@H]1CCCC[C@H]1O,"[None, 98.1436626180445, None, None, None, None, None, None, None, None, 110.309179601041, None, 88.3746025060256, None, None, None, 97.1904764470256, None, 97.771549781021, None, 97.4358324660125, None, 98.4919301130213, None, None, 105.729618919011]"
C=CCn1occc1=O,"[None, 91.9777591840243, 64.6139742209832, None, None, None, None, None, None, 109.184683472991, None, 107.52429465901, 78.4059945320111, None, 114.755080866017, 120.504945833017]"
Cc1cc(=O)n(C(C)C)o1,"[111.035207513992, None, None, None, None, 78.5377714219994, None, None, None, None, 91.6276091620166, None, None, 120.669353190995, 92.2802185220097, None, None, None, None, None, None]"
C[C@H](CC#N)N(C)C,"[None, None, None, None, None, 78.1054177209852, None, 100.62169565903, None, None, None, 91.831549587001, None, 90.9561745319996, None, None, None, None, None]"
O=CC=C=C1CCCCC1,"[None, 77.974268340031, None, None, None, None, None, None, None, None, 90.3694536170185, None, 88.1819572430126, None, 97.8920315090021, None, 97.7031513000153, None, None, None, None, None]"
CNC(=O)n1ccnc1C,"[None, 99.2204680620011, None, None, None, None, None, None, None, None, 93.7818475590351, None, None, None, None, 115.568332530068, 90.3895339050748, None, None]"
C=C/C=C(\CCC)C(=O)O,"[None, 115.625435848995, None, 102.455276957002, 71.9721447549895, 89.9672203479996, 104.122568370002, None, None, 110.34996768601, None, 93.3971845420075, 100.451013211033, 83.8144946030174, None, 97.3216258280155, None, 100.213814809026, None, None, 112.356741468008]"
C/C=C/[C@H](CCC)C(=O)O,"[101.817100303973, None, None, None, 89.1935017509556, 89.4457603689607, None, None, 110.804284201968, 86.9175266079947, None, None, 106.689707689012, 108.313700981014, None, 98.3162275930012, None, 97.3122131930036, None, 100.235777624006, None, None, None]"
C=C(C)C(C)C(=C)C,"[None, None, 83.2440889219951, None, None, None, None, None, None, None, None, None, 84.2311605790355, 100.090195536017, None, None, None, None, None, None, None]"
CC/C=C/CC/C=C/CC,"[75.3970888770458, 99.078023519004, None, 99.8900201649871, 60.4410393709963, None, None, None, None, 100.34935675304, None, None, 83.3746107940222, None, 106.596836357033, None, 84.0937361080258, None, None, None, None, None, None, None, None, None, None]"
CCC1=CCCC[C@@H]1C,"[75.8112448169989, 96.8215011549941, None, None, None, None, None, None, None, 99.3346746999981, None, None, 84.8693372320294, None, 107.54249242, 82.1754410950179, None, 96.0452725220277, None, 96.7618878000019, None, None, None, None, None]"
N#C[C@@H]1NC(=O)[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.186815346029, None, 108.417239966002, None, None]"
c1nc(-c2cnco2)co1,"[None, None, 133.424101124966, None, None, None, None, None, None, None, None, 117.762103994022, 118.240265852028, 117.423249134022, 120.749674343006]"
c1ncc(-c2cnco2)o1,"[None, None, None, 135.185518887978, None, None, None, None, None, None, None, None, 118.036952936006, None, None]"
CCOC(=O)C#C[C@H](C)O,"[90.2671696499914, None, None, None, 121.730470909955, None, None, None, None, 101.611277351993, None, None, 95.9950718020117, None, None, 102.75899131302, None, None, None]"
C=C=CCCC(=O)O,"[None, None, None, 73.4091403650355, 95.1429145799874, None, None, None, None, None, 85.5859525100036, None, 92.5600875360165, None, 112.332896126033]"
C=C1CCCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 110.114651811033, None, 86.0760370390147, None, 97.67303086802, None, 97.0994876420056, None, 100.956785465005, None, None, 99.942103412034, None]"
CC(O)(CC#N)CC#N,"[90.1705332640213, 99.3836204019815, 80.1040338860399, None, None, None, None, None, 103.449878722024, None, None, 107.516764550993, None, None, None, None]"
OCCC=C1CC1,"[97.0969776060119, 73.7567803510138, 99.1721498690161, None, None, None, None, 105.404569257047, 93.5026060540267, None, 86.5843193290156, None, 104.683561416048, 96.9306877210394, None, None, None]"
C[C@@H]1OCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 102.737028498004, None, None, None, 97.2049091539891, None, 97.893286526999, None, None, None, None, 106.87419533501]"
c1c[nH]c(-c2ccoc2)c1,"[None, None, None, 130.826213864998, None, None, None, None, None, None, None, 117.678645297019, 118.062680805048, 88.121716379022, 117.935296478049, 117.895763411042, 117.443329422042, 117.747043778025]"
CC(C)C[C@H](N)CN(C)C,"[87.627239287022, None, 86.4870554340114, None, None, None, 81.0201970260097, 78.8665861380253, None, None, None, None, 95.3474825140059, None, None, None, 98.6205694580176, None, None, 100.493683823032, None, 94.0033582360109, None, 92.7834807400232, None, None, None, None, None]"
CN(C)C(=O)NCCN,"[84.2945389880182, None, 89.9992233070258, None, 92.6021306390174, None, 77.2225125579671, 88.3884077040264, 90.7735694130326, None, None, None, None, None, 101.242929569031, 89.977888001044, None, 91.3759780530455, None, 97.9698426250197, None]"
CC(C)(O)C1=CCCCO1,"[72.7941815450186, None, 86.5554539149814, 97.5920822069747, None, None, None, None, None, None, None, None, None, None, None, None, 104.632105678, 110.711412870024, 83.4681096350002, None, 98.8797306750053, None, 94.8134723549987, None]"
COc1ccc(C#N)nn1,"[78.2371946109735, 108.227104738912, None, None, None, None, None, None, None, None, None, None, None, 113.49629781202, 112.741404485036]"
Cn1cc(N)cc1CO,"[None, None, None, 106.448744233014, None, None, None, None, None, 91.4399839710266, None, None, 111.16510187702, 84.6685343520014, None, 117.828619947997, None, None, 105.100854901029]"
Cn1ccc(N)c1,"[70.0168267110038, None, None, None, 106.675902491012, None, None, None, None, None, None, 118.011852576034, None, None, 111.161964332028]"
C=C/C=C/C=C/CCCC,"[None, 116.511478557005, None, None, None, None, 66.0001416020148, 87.9221685169908, 88.9575583670162, 110.273411588025, None, None, 108.622435409019, 108.203886906042, None, 106.810189417029, 75.4090115480157, None, 97.5563141940293, None, 97.0210490170253, None, 100.152318927038, None, None]"
CNc1ccc(C=O)cn1,"[84.0912260720321, 106.946986379041, None, None, None, None, None, None, None, None, 91.8378246770565, None, None, 96.5522997940673, 113.530183298042, 111.541607277033, None, 105.590311921077]"
C1COC[C@]2(C1)CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 98.6720251959947, None, 94.6089044210158, None, 95.2056654800073, None, 98.0244359080245, None, 96.6489361800017, None, 88.864687035001, None, 90.8494980020193, 89.1533411750213, None]"
N=C1C(=O)N=C(N)N=C1N,"[None, None, None, None, None, 118.323097040033, None, None, 118.262228667008, None, 96.5278269430221, None, None, 118.403418192008, None]"
Cc1cc(N)ccc1C#N,"[105.558308962015, None, None, 108.17000142002, None, None, None, None, None, None, 90.5821791680165, None, None, 112.342936270007, 95.0958514050349, None, 112.772779935028, 112.299010640047]"
CC(=O)N[C@H](C)CO,"[90.2314016369747, None, 98.1631153969954, None, None, None, 97.8135928840218, 97.3981819260362, None, None, 107.002207171008, None, 100.486153715016, None, None, 90.9624496220195, None, 103.887880004024]"
CCC1=NO[C@H](C(C)=O)C1,"[77.0443000020247, 105.344955901983, None, None, None, None, 87.660497264045, None, None, None, 100.436580504034, None, None, 84.3340720550254, None, None, 94.2455767100414, None, None, 83.7366834870355, None]"
N[C@@H]1CCN(CC2CC2)C1,"[None, None, None, None, None, 89.0529397349894, None, None, None, None, None, 99.376717802999, None, None, 97.1779262670216, None, 90.3387056760248, None, 89.4714882380028, None, 105.112150063, None, None, None, None, 88.7247525279976, None]"
N#C/C=C(\N)N1CCCC1,"[None, None, None, 106.054041072012, 100.707036882993, None, None, None, None, None, 110.901548097008, 94.9477592810164, None, 88.9732460920123, None, 97.9685876070229, None, None, None, None, None]"
Cn1ccccn(C)cc1,"[67.2457469670445, None, None, None, None, None, None, None, None, None, 92.834936478036, None, None, 106.193975579016, 103.82889415803, None, None, None, None, None, 104.389259695042, None]"
CC(C)C[C@H](C)[C@@H]1CO1,"[87.115191942995, None, 86.0898422370155, None, None, None, None, None, None, None, None, None, 94.5662338090166, None, None, None, 97.6083974410048, None, None, 100.710801937019, None, None, None, 102.406958764017, None]"
CCc1ccc(=O)oc1C,"[77.6360409890288, 103.718452574023, None, None, None, None, None, None, 104.920759817984, None, 100.355004334062, None, None, 87.0016128140321, None, 109.378583754037, 114.679152277066, 84.9797788160716, None, None]"
CC1=C(C(C)C)C=CCC1,"[98.9042035260149, None, 96.0333498509864, 73.6356711140343, None, None, None, None, None, None, 79.7312935400179, None, None, 86.524078465025, None, None, None, None, None, None, 107.985513774022, 109.103734812017, 75.2784896760242, None, 75.4259542910086, None]"
CNCC(C)(C)C(C)=O,"[81.8227810370166, 81.7493624839879, 66.9821931869965, 76.8064740909831, None, 79.2707019340037, 82.830560490969, None, 91.7480908900334, None, None, 92.2155850950302, 87.8305522030081, None, None, None, None, None, None, None, 94.4846576390085, None, None]"
C/C=C/[C@H](C)C(C)=O,"[101.575509339048, None, None, None, None, 85.1008880529799, None, 86.7173512370364, None, None, 106.215938394031, 107.337296977018, None, 100.722724608025, None, None, 94.6741653570294, None, None]"
C1C2CC1N=N2,"[None, None, None, None, None, None, None, None, None, 109.723086195023, None, None, None]"
O=C1C=C2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 114.957138764006, 83.9048558990033, None, 96.1607341780215, None, 97.2400496580074, None, None, 93.3043132099923, None]"
C=C1CC(=O)CC(C)(C)C1,"[None, None, None, None, None, None, 87.5626058600068, None, None, None, 110.545122985016, None, 80.4516738720183, None, 90.7848645750041, None, None, None, None, None, None, None, 86.8422255280065, None]"
CC(C)[C@]1(C)CO1,"[86.87924855902, None, None, None, None, None, None, None, None, None, 95.4987121830165, None, None, None, 98.6061367510183, None, None, 102.94912654004, None]"
CON1CC(C)(C)C1=O,"[55.2760127920172, 61.9056453770081, None, None, 86.3684562329898, None, None, None, None, 97.7633921640415, None, None, 96.8459740060393, None, None, None, None, None, None, None]"
Cc1cccc(N(C)N)c1,"[None, None, None, None, None, 80.5859607980003, 60.5891314950147, 58.2748783030078, None, None, None, None, None, 112.135858299995, None, 110.185560327997, 91.0797938050442, None, None, 78.0683946900073, None, 109.822232617022]"
NC[C@@H]1CC(=O)NO1,"[88.4222931900122, None, None, None, None, None, None, None, 98.7209708980138, None, 89.2549976330143, None, None, 94.1652555580302, None, 82.6761932770021]"
Cc1ccc(=O)n(C)c1C,"[None, None, None, None, None, None, 77.3674671370292, None, None, None, 88.3564047450359, None, None, 109.186566000022, 114.330257273055, 92.3304192419186, None, None, 84.6170786139886, None, None]"
O=C1CCOC[C@@H]1O,"[None, None, None, None, None, None, None, None, 92.1051435110237, None, 96.3728322200211, None, 97.7495869660407, None, None, None]"
NCCC1=CC=C[C@@H]2O[C@H]12,"[86.9664723100138, 62.6850115550023, 101.672773234016, None, None, None, None, None, None, None, None, 98.7103032450407, None, 88.073398186037, None, 80.735935449014, None, 110.348085159014, 109.965304669018, 110.409581041037, None, None]"
c1cc2[nH]cc3c2nc1C3,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 60.0093131790162, None, None, None]"
O=C1CC[C@@H]1C#CC1CC1,"[None, None, None, None, None, None, 133.797468979986, None, None, None, None, 92.1867196810317, None, 100.938587704051, None, None, 97.0323441790324, None, None, None, None]"
CC1=CC[C@H](C)C(=O)CC1,"[98.3043049219957, None, None, None, None, None, None, None, None, None, 87.573901022014, None, None, 106.124322080013, 82.5908520530392, None, None, 100.705781865032, None, None, 90.0506790450386, None, 85.3550291980159, None]"
CCN(CCO)C(=O)OC,"[83.7166031989435, 92.0536877729396, None, 81.8008182220007, 97.9359571389269, 98.5132654190388, None, None, 92.3806199619702, 100.916624889035, None, None, 92.6837068089897, None, 92.8412115679488, None, 91.3282873689875, None, 105.30228529002, 98.3883911279974, None, None]"
COC(=O)C(C)(C)C#N,"[94.6496925059842, 101.466322773002, None, 78.8132478730172, 76.1802201089591, None, None, None, 98.8464726980179, None, None, None, None, None, None, None, None]"
CCCCCC(=O)CC#N,"[88.6908670419761, 87.7263857089857, 88.1737996259975, 82.5356312609646, 87.3210148949747, None, 76.0666409799605, None, None, 100.095215607968, None, None, 96.5271994340237, None, 97.3222533370139, None, 95.8501172229853, None, 88.821388914039, None, 88.7260075459944, None]"
COC(=O)[C@H](C=O)C1CC1,"[None, None, None, None, None, None, None, None, None, None, 98.547778414023, None, None, None, 88.6620016280134, 105.550778853999, None, None, None, None]"
COC(=O)CC1CCC1,"[92.7470852180081, None, None, None, 86.1256102500323, None, None, None, None, 98.13927005502, None, None, 91.8528848930185, None, 97.7219765699321, None, None, 98.6375122010105, None, None, None]"
C/N=C(\N)N(C)N,"[84.5549552230028, None, None, None, None, None, 87.3718431239891, None, None, 100.488036242011, None, None, None, None, None, None]"
CC/N=C(\NN)NCC,"[77.8173910899633, None, None, 77.0311223129866, None, 94.5994917859683, 80.1774524389616, 82.4672327799946, 100.606635442997, None, None, 85.4635882549915, None, 79.3711033739999, 80.1247416830233, None, None, 90.7020333869992, None, 100.367554513994, None, None]"
C=C[C@@H]1C(=C)[C@H]2CC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 109.612017101982, None, 105.142270494996, None, 110.006720262984, None, None, 96.9997137110078, None, 97.3642964400148, None, None, 102.807309506005, None]"
C=C1C[C@@H]2[C@H]3CC[C@H](C3)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 109.06420174501, None, 86.3885365210105, None, None, None, 97.4728554969903, None, 97.3228808460123, None, None, 102.620311824014, None, None]"
C=C(C)C1=CCCC1,"[None, 99.2411758589845, 115.866399305029, None, None, None, None, None, 110.121554410016, None, 90.7239962020151, None, None, 111.738645102999, 78.7310441940108, None, 95.150444688004, None, 87.1302521590283, None]"
C#CC1(C#C)CC1,"[None, 121.032680902005, None, None, None, None, None, None, None, 108.725346885009, None, None, None]"
Cc1c[nH]c(=O)cc1C,"[106.267394132009, None, None, None, None, None, None, 102.47661226302, None, 88.5923481290109, None, None, 111.46191363402, 94.7500939460161, 114.137612010042, 90.3449807660446, None, None]"
CCCc1ccc(=O)[nH]c1,"[89.2982957540477, 76.1613948389709, 105.04563410899, None, None, None, None, None, None, None, 100.19185199401, None, None, 96.8622892400338, None, 87.5262103379204, None, 109.002078354024, 114.15643728003, 94.6289847090365, 111.537214714044]"
O=C1CCNC(=O)NC1,"[None, None, None, None, None, None, None, None, None, 93.8082029370042, None, 88.5239496480052, None, 104.649048421028, 102.951009067035, 78.5271037690263, None]"
O=C1NCC=CCN1,"[None, None, None, None, None, None, None, None, 105.604117119042, 73.1650393640454, None, 105.212551503032, None, None, None, None]"
CCC1(C#N)CCCCC1,"[91.3527602199614, 82.9020965169668, None, None, None, None, None, None, None, None, 101.549781470006, None, None, 98.1380150369875, None, None, None, None, None, 97.6447929629843, None, None, None, None, None]"
N#CCCCn1ccnc1,"[None, None, 84.5555827320368, 85.9072371180129, 84.8743573040168, None, None, None, None, None, 93.0620947359975, None, 99.8912751830196, None, 94.5587037009999, None, 119.440690568993, 115.622298304003, 115.13911637401]"
OCCCCn1ccnc1,"[94.5191706340284, 87.3894133760161, 90.3763562160367, 83.7573912839832, 85.595992654014, None, None, None, None, None, 104.155198838027, 92.4540385150346, None, 97.6159275490215, None, 98.0420061600158, None, 92.0128996880069, None, 118.511349740021, 115.094563235016, 116.65078555501]"
CCC/C(CC)=N/N(C)C,"[89.359164127001, 74.5028885519849, 86.747471668996, 86.1419254839911, 72.7464908609963, None, 54.2789009910378, 66.6627911060182, None, 100.526314291021, None, None, 96.6370135090318, None, 85.1159482690488, None, 83.2930346240499, None, 98.7642690190471, None, None, 93.9744928220481, None, None, None, None, None]"
O=C(O)[C@H](O)[C@@H]1CCCN1,"[None, 112.505461101025, None, None, None, None, None, None, None, None, None, None, 99.3189869750021, None, 96.1193185840191, None, 98.1543302710176, None, 93.2585050530366, None, 91.0446533009903]"
COC(C)(C)O,"[None, 89.7174717660238, 88.4900641620551, None, 101.040871671042, 95.1090290940373, None, None, None, None, None, None, None, None, 104.858636427034]"
Cc1ccc(CC(=O)O)o1,"[112.480988250015, None, None, None, 105.008611077976, 77.9861910110009, None, None, None, None, 86.2260116899928, None, None, None, 118.13421683101, 76.349020029961, None, 112.043614477014]"
C[C@]1(O)CCCC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 105.907831475025, 98.8602778960188, None, 96.3684396570322, None, 91.7386782550572, None, 108.28546307605]"
CN1C(=O)CC[C@]1(C)OO,"[98.1982559009781, None, None, None, None, None, None, None, 44.7062511959867, None, 91.9445012070012, None, None, 92.0009770170013, None, 95.705790152993, None, 99.7852261619663, None, None, None]"
C[C@@H]1CCC(=O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 101.369686387032, None, None, None, 98.6895954480216, None, 89.3786169060232, None, 107.807301218009]"
C[C@@H]1CCCC(=O)N1C=O,"[None, None, None, None, None, None, None, 100.943607776002, None, None, 100.663111252997, None, None, None, 98.542758342, None, 99.7036499920296, None, 89.8843891600304, None, 95.9956993110102]"
C=CCC(OC)OC,"[None, 100.406460071967, 74.2725927490313, 89.0353694829981, None, None, None, 110.821854454031, None, 107.39314527802, 85.7070617470189, None, 95.4365887920307, None, None, None, None, None, None]"
COC(=O)/C=C/NC1CC1,"[92.3699523089972, None, None, 112.518011280993, None, 103.119808987965, 86.3552785439874, None, None, None, 97.2494622930193, None, None, 115.031812335031, 104.629595642006, 85.8815092490065, None, None, None, None, None]"
O=C1CC[C@]23CCC[C@]12C3,"[None, None, None, None, None, None, None, None, None, None, None, None, 88.7360476900048, None, 96.18959959202, None, 93.925547120029, None, 93.397812051006, None, 94.3635484020289, None, 104.088682884016, None]"
CC[C@H](C)C(C)(OC)OC,"[87.6931277319983, None, None, None, 87.1471949020212, 88.2522382510135, None, None, None, 99.3742077670053, None, None, 96.2454478930217, None, None, 99.0133900920246, None, None, 100.568357394022, None, None, None, None, None, None, None, None]"
CC(C(=N)N)C(=N)N,"[None, 88.5026143419877, None, None, None, None, None, 101.033969071988, None, None, None, None, None, None, None, None, None]"
C/C=N/Nc1ncccn1,"[None, None, 63.6676906489825, 95.3493650409655, None, None, None, None, None, None, 84.3121092400095, None, None, 100.465445918032, 93.1235906180206, 105.11466009903, 114.987886705, None]"
c1cnn(C[C@@H]2CO2)c1,"[None, None, None, 95.7340280579931, None, None, None, None, None, None, 119.153291447006, 115.585275273025, 90.68760068, None, None, 103.133614186002, None, 118.070838422028]"
C[C@H](O)C1(C(=O)O)CC1,"[None, None, None, 103.715315028996, None, 110.114651810997, None, None, None, 101.269284947, None, None, None, 106.057806126003, 112.327248545011, None, None, None, None]"
CCCCCCCC1CC1,"[89.1897366970007, 87.1999056579951, None, 87.1164469609562, 87.4245538799987, None, 96.3822448549973, None, None, None, 100.085802973028, None, None, 97.0499144310238, None, 96.9821434590165, None, 97.1992615730034, None, 96.7499651289963, None, 97.2149492980351, None, 95.5319701600039, None, 104.189711833011, None, None, None, None]"
CC(C)(O)C[C@H](O)C(=O)O,"[85.3939347559891, None, 98.7272459879979, 89.1878541699698, None, None, None, None, 112.52742391597, None, None, None, None, None, None, 106.123067062016, 97.0317166699984, None, None, 106.857880101016, None]"
NNC(=O)[C@@H]1NC[C@@H]2C[C@@H]21,"[84.0347502619964, 84.6333938479831, None, None, None, None, None, None, None, None, None, 82.9698674890097, None, 81.5309893520042, None, 93.5007235269958, 90.7961597370113, None, None, 108.277932967998, None, None]"
CNC(=O)[C@@H]1NC[C@H]2C[C@H]21,"[101.263009857016, 101.173276070029, None, None, None, None, None, None, None, None, None, 91.9319510270686, None, None, 110.771653734015, None, 94.625219655046, 91.8597874920368, None, None, 106.030823239035, None, None]"
CN1C[C@H]2C[C@H]2[C@H]1C(N)=O,"[80.424063475981, None, None, None, None, None, None, None, None, None, None, 92.4057203220495, None, None, 90.966842185044, None, None, 106.337675140045, None, None, None, 115.520641846046, None]"
Cn1cccc(C=O)c1=N,"[68.0313882350228, None, None, None, None, 97.7941401049996, None, None, None, None, None, None, None, 110.537592877, 115.047500059992, 112.46906557901, 84.4332184770248, 95.2590037450153]"
COC(=O)[C@](C)(O)C(C)=O,"[None, 99.0692383931332, None, None, None, None, None, 86.1695358800997, None, 98.3946662181242, None, None, 100.981885825155, None, None, 106.497062426142, 94.7940195761549, None, None]"
CC1(CO)C=CCC=C1,"[66.605687786984, None, 97.3944168719744, None, None, None, None, None, None, 101.589314537013, None, None, 93.0646047719912, None, 105.001708478994, None, None, 75.5690263430041, None, None, None]"
CC(C)NC(=O)N(C)N=O,"[None, None, None, None, None, 77.5776826519978, 78.8578010119761, 48.6281824460009, None, None, None, None, None, None, None, None, 113.072101728021, 92.5720102069864, None, None]"
N#CC[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, 92.7044146060445, None, None, 96.6401510540239, None, 94.1144273290158, None, 108.494423573022]"
CCCNC(=O)N(C)N=O,"[None, 82.9202942779922, None, None, None, 77.6385510249868, 78.8992166060142, 48.5886493789938, None, 99.9709688260324, None, None, 97.7979051590258, None, 92.6316235620142, None, 112.800390331029, 92.5450273200188, None, None]"
CCNC(=O)N(C)N=O,"[84.427570896039, None, None, None, 77.593997886028, 78.9406322000523, 48.5942969600152, None, None, None, None, None, None, 112.62029524802, 92.5676176440331, None, None]"
CC(C)=C(C)C(C)(C)O,"[91.4023334310146, None, None, 93.3287860610019, 85.6348982119871, 71.6960407949732, None, 85.4491555479923, 86.3728487960144, None, None, None, None, None, 84.9151453889851, None, None, None, None, None, None, None, None, 104.947742704987]"
O[C@@H]1CCCCCCO1,"[None, None, None, None, None, None, None, None, None, 102.587681356025, None, 99.1884651030106, None, 95.7221053870232, None, 94.1395276890238, None, 93.9249196110306, None, 93.5057435990188, None, 94.7475839100224, None]"
CN(C)c1ncc(O)cn1,"[82.1158277400614, None, 102.275809383027, None, None, None, 112.102600323008, None, None, None, 90.0902121120458, None, None, None, None, None, 103.589813229027, 78.6055423940423, None]"
CN1C[C@H](C=O)CC1=O,"[96.8020483760075, None, None, None, None, None, None, None, None, 91.7907615020327, None, None, 90.9806473830092, None, None, 88.1926248960213, 94.0096333260307, None]"
C=C(C)CCOC(N)=O,"[None, 98.598606642966, 97.3097031569742, None, 92.9058449949996, 100.219462390011, 107.528059713, None, 110.254586318001, None, 87.5525657159965, None, None, None, None, 96.1281037099969, None, 113.176268222008, None]"
C[C@]1(C(=O)O)CCCCN1,"[None, None, None, 109.189076036016, None, None, None, None, None, None, 100.913487344007, None, None, None, 99.9891665870222, None, 100.09270557201, None, 100.03622976201, None, 93.7209791860104, None, 95.8658049480171]"
N[C@]1(C(=O)O)CCCNC1,"[None, None, None, 111.795748421998, None, None, None, None, None, None, 102.573876158024, None, None, 102.706280557011, None, 99.3553824970172, None, 91.7826038850176, None, 96.3182389370162, 96.3991875980259, None]"
O=C(O)C1=CCNC1,"[None, 111.053405274981, 111.124941301015, None, None, None, None, None, 112.945972419019, 115.307916295012, 67.1033024240118, None, 90.9511544600123, 74.5204588040119, None]"
C=C1CCNNC1=C,"[None, None, None, None, None, None, None, None, 113.682040476015, None, 89.024074320991, None, 96.564849974, None, 74.1765838719884, 71.2699621840146, 111.495799120006, None]"
C#CCC(=C)C(=C)CC#C,"[None, 112.680536111975, 78.540281457993, None, 108.393394623991, None, None, None, None, 131.602442498, 80.1316442820059, None, 112.737639431009, None, None, None, None, None, None]"
CCCCCC/C(C)=N/N,"[88.8703346160224, 87.3818832679637, 88.1756821529928, 87.7226206549952, None, 92.1183211999904, 93.6896037359826, None, 63.8892013259939, 100.082665428, None, None, 96.7706729260154, None, 97.2155768069979, None, 97.6435379450231, None, 96.2328977130177, None, 83.0815640910131, None, 85.7503598680166, None, None, 87.9265610800153, None]"
CC(C)(C)C(=O)CC(=O)O,"[74.6704334550256, None, None, None, None, 75.7955570920029, 86.2216191269682, None, 110.720825505001, 99.5982284800104, None, None, None, None, None, None, None, None, 89.1891091880023, None, 113.266629517994]"
C=C(C)[C@@H]1CCCC1(C)C,"[None, 95.4968296559856, None, None, None, None, None, 82.2231317790402, None, None, 109.785837095043, None, 87.0474209710234, None, None, None, 94.0253210510268, None, 94.7036582800263, None, 95.0318454870181, None, None, None, None, None, None, None]"
CC(C)C1=CCCC1(C)C,"[73.0269873840016, None, 100.31484375802, None, None, None, None, 72.4854471170134, None, None, None, None, None, 83.8113570580253, None, None, None, 111.124941301015, 83.7988068780214, None, 96.1494390160144, None, None, None, None, None, None, None]"
CC(C)=C1CCCC1(C)C,"[94.7331512029875, None, None, None, None, None, None, 71.980929881003, None, None, 85.3556567070144, None, None, None, None, None, 82.6410527730195, None, 96.6909792830382, None, 97.6096524590373, None, None, None, None, None, None, None]"
CC1(C)CC(O)=CC(=O)O1,"[None, None, None, None, 115.024282226979, None, None, None, None, None, None, None, None, None, None, None, 88.0721431680402, None, 86.5974970180179, 115.430280549988]"
CCCC[C@@H]1CC(C)=NO1,"[89.2888831190358, 88.1731721169991, 89.6340130690205, None, None, None, 106.85850761005, None, None, None, 99.7770685450226, None, None, 97.0888199890325, None, 97.4295573760283, None, 98.3990587810418, None, None, 83.7442135950165, None, 87.4640869470416, None, None]"
COC(C#N)=C(C#N)C#N,"[69.051717869015, 101.531583709052, None, None, None, None, None, None, None, 98.7034006460581, None, None]"
C=COCCN1CCCC1,"[None, 101.53158370898, 66.689146484023, None, 78.0363917310168, None, None, None, None, None, 115.794863279031, None, 108.539604221015, 95.9913067480212, None, 87.586451202018, None, 89.8028129900223, None, 95.7672860350161, None, None, None, None, None]"
C=C(OC)[C@H](C)OO,"[None, 101.197748921003, 63.918066740028, None, None, None, 50.4586261990166, 117.111377161024, None, None, None, None, None, 102.996817224026, None, None, None]"
C=C[C@](C)(OC)OO,"[None, None, None, None, 84.6390414290401, None, 44.642872787004, 110.596578723029, None, 108.055167273025, 101.874831132041, None, None, 95.0224328520419, None, None, None]"
C[C@@H]1N=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.830277993047, None, None, None, 107.226855393047, 111.537842223042, 111.389750099024, 111.101095959039, 111.170749458042]"
CCc1cc(C=O)on1,"[81.9846783590002, 110.355615266888, None, None, 101.846593227005, None, None, None, None, 100.519411692039, None, None, None, None, 120.737751672, None]"
CCOC(=O)NC[C@H](C)O,"[90.4648349850274, None, 102.112029534013, None, 103.063333178037, None, None, None, None, 101.557939087056, None, None, 96.3477318600131, None, 107.514882024069, 93.4197748660575, None, None, 101.267402420005, None, None, 104.845458738032]"
C=C(C#N)OC(=O)CC,"[None, None, None, 96.1933646460105, 77.7207547039933, None, None, 86.8823861040121, 113.816954911031, None, 91.4788895289997, None, None, None, None]"
C=C(C#N)OC(=O)CCC,"[None, None, None, 94.5838040610079, 77.7358149200266, None, None, 85.1830917319863, None, 114.233620887013, None, 92.0825531870094, None, 97.9158768510133, None, 100.488663751009, None, None]"
CC1(C)CCO[C@H](O)C1,"[86.0910972549767, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.9910491140174, None, 94.6672627580112, None, None, 103.983888881031, 99.0949662620326, None]"
CC(=O)OC(C#N)=C(C)C,"[None, None, 72.18612532402, 96.0904531700206, None, None, None, None, None, 97.285230306036, None, None, 85.7528699040102, None, None, None, None, None]"
C=C(C)C(=O)NCCCN,"[None, 100.69009414, 95.7459507289987, None, 99.3227520290282, None, 84.4325909679907, 84.5449150790281, 88.7291450910222, 108.087797741014, None, 88.3112240970072, None, None, 108.929287310029, 89.3058258620287, None, 98.0928343890302, None, 91.7085578230262, None, 98.7316385510225, None]"
C=CCC#COC,"[None, 87.1973956220015, 101.040244162008, None, 113.452372181988, 51.341531361999, 109.703633416036, None, 106.446861706019, 76.2479910810377, None, 98.5402483060063, None, None]"
COC#CCC(C)C,"[50.525142153027, 113.040098768995, None, 116.134973156993, 75.5225906770143, 89.4087373380185, None, None, None, None, 88.2472181790262, None, 96.189599591913, None, None, None, None, None, None]"
Cc1[nH]n(C)c(=O)c1C,"[109.383603825988, None, None, 68.6331693660016, None, None, None, 112.662965859984, None, 89.544279282033, None, None, 71.1319102040421, 92.6033856570142, None, None, 88.6689042270316, None, None]"
CCOc1nc[nH]c1C,"[88.4806515270075, None, 106.59181628501, None, None, None, None, 110.596578723029, None, 101.249832168014, None, None, 94.8392002240051, None, 115.443458239027, 81.4738860330057, 85.188111804045, None, None]"
COc1nc[nH]c1C,"[None, 106.507730079008, None, None, None, None, 110.769143698021, None, 96.4173853590513, None, None, 115.49867903103, 81.6508435710226, 85.2452151230435, None, None]"
Nn1cccc/c1=N/O,"[33.0270536880106, None, None, None, None, None, None, 59.5298963029781, None, 79.374240918992, None, 112.859376177023, 114.886857756005, 110.806166728999, 113.521398171993, 75.9731421390182]"
O=C[C@@H]1C(=O)C=CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 89.1734214630063, None, 112.579507163016, 107.467191340011, 80.7158551610291, None]"
CC1=CCCOC1=O,"[107.076253232964, None, None, None, None, None, None, None, 89.0767850770006, None, None, 108.439202781018, 82.6705456960164, None, None, None]"
C[C@@H]1C=CC(=O)OC1,"[None, None, None, None, None, None, None, None, 100.956157956006, None, None, None, 108.110388064992, 113.134225119007, 95.4780043860331, None]"
COC/C=C/[C@H](C)O,"[84.4815366700098, 70.8627088430084, 96.3653021119687, None, None, None, None, 95.4234111030283, None, None, 79.7394511569973, None, 108.201376870012, 108.284835567016, None, 101.564214177005, None, None, 104.291368291004]"
CO[C@H](C)/C=C/CO,"[85.7673026110451, None, None, None, None, 97.171023668039, 81.087967998017, 95.1755450480477, None, None, None, 101.612532370026, None, None, 107.919625329046, 107.92213536504, 80.0770509990367, None, 103.282961328017]"
O[C@@H]1CCCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 107.499194299037, None, 97.9102292700275, None, 96.4958239840316, None, 96.9470029550339, None, 95.5915835150317, None, None, 106.461921922017, None, None]"
O=CC[C@@H]1CC(=O)N1,"[None, 83.3463728889865, None, None, None, None, None, None, 89.4777633280226, 89.9873006360203, None, None, 99.7990313600385, None, 110.563320746042]"
CCO[C@H](C)CC=O,"[87.0605986600258, 86.5284710280139, None, None, None, 83.1003893610369, None, 101.328898302028, None, None, 93.2704277240422, None, None, 100.250837840039, None, None, 89.1414185040157, None, 87.6171991430473]"
N#CCNC(=O)C1CC1,"[None, None, None, 98.5659761749771, None, 101.312583067927, None, None, None, 82.7634170280316, None, None, None, None, None, None, None]"
COCON,"[80.9737613600199, None, 58.4399131699835, 53.4825920700151, 96.4280530120243, None, None, 94.6798129380152, None, 81.5203216990311, None]"
CCCc1cnc[nH]1,"[89.0466646450409, 75.3368480129839, 110.178030220016, None, None, None, None, None, 98.9989573850253, None, None, 96.4086002330021, None, 86.2040488750126, None, 115.644888628017, 115.031812335031, 93.5076261260141]"
C[C@H](CCO)[C@H](O)CO,"[None, None, 87.6862251330158, 97.3818666920061, None, None, None, 97.9026991620109, 99.303299250006, None, None, None, 97.1277255470057, None, 93.3030581920312, None, 105.942344470009, None, 105.807430035028, 93.0150315610093, None, 103.722845137012]"
CC1=CCC(=O)NC1=O,"[108.090307776972, None, None, None, None, None, None, None, None, 89.470233220006, None, None, 109.008353444008, 77.6078030839931, None, 119.441318077992]"
CC1=CC(=O)NC(=O)C1,"[103.264763567027, None, None, None, None, None, None, None, None, 88.1141862710053, None, None, 114.490899577006, 119.75507257802, 80.9762713960136, None]"
CC(=O)CC[C@H](O)CO,"[85.6229755409815, None, 84.0535755319488, 85.2037995289697, None, None, None, 96.4795087500014, 95.1724075030199, None, None, 88.2170977469952, None, 94.7111883880073, None, None, 102.108264480022, 91.3791155980019, None, 105.206276413012]"
Cc1cccnc1C(C)C,"[102.723850808966, None, None, None, None, None, 94.9477592809807, 76.6119463009749, None, None, 90.1535905209928, None, None, 110.096454050008, 112.251947465023, 105.803037472004, 89.4827834000099, None, None, None, None, None, None]"
CC(=O)CCC[C@H](C)O,"[85.0124092840606, None, 84.2380631780181, 82.4898231040089, 89.214209548046, None, None, None, 92.4690987310679, None, None, 85.9913233240503, None, 94.1746681930421, None, 95.4698467690537, None, None, 98.7146958080653, None, None, 102.784719182062]"
O=CC(=O)c1ccc[nH]1,"[None, 74.8204081060037, None, None, None, None, None, None, None, None, 118.601083527009, 118.191947659007, 117.781556773009, 104.253717751027]"
C[C@@H]1COC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.551414651029, None, None, None, 96.1676367770041, None, None, 100.306058632007, None, None]"
O=CNCc1ccco1,"[None, 100.586555154976, None, 103.100983717977, None, None, None, None, None, 94.1840808280183, 109.061691709016, 78.2007990889941, None, 118.939310878011, 118.298624189023, 117.799754533999]"
Oc1cccc2c1CNC2,"[113.057669020986, None, None, None, None, None, None, None, None, None, None, 87.7903916270381, 111.950743145034, 111.05215025702, 112.085657580015, 79.5079003360112, None, 91.3257773330296, 77.7991933290093, None]"
CO/N=C/C(C)C,"[64.5016501100528, 53.0715736750184, None, 97.7558620560249, 73.0106721499714, None, None, None, None, 104.857381409037, 79.5524534750414, None, None, None, None, None, None]"
C=C(C)/C=N/OC,"[None, None, 111.808926111, None, 54.8254613299777, 63.8214303540223, 111.124941301015, None, 90.6907382249564, None, None, None, None, None, None]"
COc1cc(C#N)ccn1,"[81.0666326919995, 105.998820279973, None, None, None, None, None, None, None, None, None, None, None, 115.668733969993, 115.412710297961, 107.132101533966]"
C=Cc1ccnc(OC)c1,"[None, 114.179655113007, None, None, None, None, None, 78.5484390750081, None, None, 109.107499866008, None, 102.440844250003, 112.577624636021, 106.63009433402, 97.3636689310163, None, None, 113.410329079023]"
C[C@@H]1C(=O)O[C@@H]2O[C@@H]21,"[None, None, None, None, None, None, None, None, None, 101.660223054048, None, None, None, None, None]"
CN1CCC[C@H](C=O)C1=O,"[95.084556242992, None, None, None, None, None, None, None, None, None, 92.8619193650035, None, None, 89.6490732850181, None, 98.094089407027, None, 98.3971762540109, None, None, 90.3085852440295]"
O=C1N=c2[nH]c(=O)[nH]c2=N1,"[None, None, None, None, None, None, None, None, None, None, None, 111.767510516962, None]"
C=C[C@H](CCCCC)OO,"[None, None, None, 89.4068548109876, 87.8926755939939, 87.5770385669704, 89.2556251420127, None, 44.8988964589997, 109.742538974009, None, 107.300273946005, None, 98.5452683780293, None, 97.3241358640091, None, 97.3486087150187, None, 96.4217779220045, None, 100.154828962996, None, None, None]"
C=CC[C@@H]1C=CC(=O)O1,"[None, 100.939215212978, None, None, None, None, None, None, None, 109.556796310015, None, 106.030823239035, 85.6857264410371, None, None, 114.553650477026, 117.518002993032]"
CCCC[C@@H]1C=COCC1,"[89.3208860779907, 86.8409705100096, 87.9334636789979, None, None, None, None, None, None, None, 100.116550914022, None, None, 96.3991875980259, None, 96.8340513350337, None, 97.9077192340339, None, None, 111.301898839032, 109.610762084021, 94.1721581570128, None, 98.6067642600168, None]"
COC(=O)C1(NC=O)CC1,"[94.5417609581497, 100.469210972094, None, None, None, 92.7640279611437, None, None, None, None, 98.5942140801198, None, None, 105.874573498144, 93.6086550751514, None, None, None, None]"
N=c1cnc(CO)cn1O,"[None, None, None, None, 100.986278388002, 83.4900724499804, None, None, 48.1192726470017, None, 105.036221474014, 106.285591892998, 80.1084264489932, None, 110.498687318991, 121.629441960996, 77.1622716940122]"
Nc1cncc(CO)n1,"[None, None, None, None, None, 97.4220272680117, 85.6330156849918, None, None, 96.4619384980101, None, 106.052158545017, 108.250322571996, 77.4151578210158, None, 104.163356455006]"
N=c1c(CO)nccn1O,"[None, None, 91.9457562249981, 82.6335226650028, None, None, None, None, 43.4844911730037, None, 97.6347528190096, 72.8230469590171, None, None, 112.436435111021, 114.767003537022, 70.8627088430084]"
Nc1cnc(CO)cn1,"[None, None, None, None, 98.6895954480216, 84.6716718970291, None, None, None, 95.5646006280285, None, 105.809940071022, 78.4863156840223, None, 103.417875763033, 106.276179258022]"
CC1(c2n[nH]c(=O)o2)CC1,"[89.3641841989883, 120.445332477918, None, None, None, None, None, None, None, None, None, 98.6826928490034, None, None, 92.1842096450024, None, None, None, None]"
CC1(C(=O)NN)CC1,"[96.2071698440113, 96.0521751210103, None, 79.5304906600255, 77.8958297150507, None, None, None, 95.6367641630246, None, None, 77.9466579440293, 86.1977737850284, None, None, None, None, None]"
CC(C)C[C@H](O)CN,"[87.7822340099874, None, 86.960197219994, None, None, None, 90.8532630560098, None, None, None, 94.8586530029917, None, None, None, 98.0005905660134, None, None, 105.57462419601, 93.2428173280049, None, 100.159849035019, None]"
NC[C@H](O)C1CCCC1,"[90.1033898010125, None, None, None, None, None, None, None, None, 99.1263417120247, None, 92.6473112870103, None, None, 105.273419876021, 94.3961788700179, None, None, None, None, None, None, None, None]"
CCC(CC)[C@H](O)CN,"[None, 85.4510380749876, None, None, None, None, None, 89.6321305420252, None, None, None, None, None, 94.8260225350384, None, None, None, None, None, None, 104.907582129017, 92.6535863770301, None, 99.0121350740277, None]"
NC[C@H](O)C1CCC1,"[90.2408142720222, None, None, None, None, None, None, None, 99.3635401140322, None, 92.5287120860244, None, None, 106.01890056803, 97.9560374270189, None, None, 98.4498870100205, None, None, None]"
CCC1(CC)C=C[C@H](O)C1,"[None, 70.49247853298, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 111.054660293014, 112.634100445986, None, 103.239035697985, 94.3064450829947, None]"
CCC1(CC)C=CC(=O)C1,"[None, 67.8770210209845, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.292864367047, 114.654051917058, 90.6248497800157, None]"
CC[C@]1(C)CC(=O)[C@H](O)C1,"[89.894429304005, None, None, None, None, None, None, None, None, None, 99.3955430730228, None, None, 97.5092510190411, None, 99.0773960100413, None, None, 89.8906642500146, None, None, 104.25685529602, 97.0103813640166, None]"
CC[C@]1(C)C=CC(=O)C1,"[88.966343492994, None, None, None, None, None, None, None, None, 99.1432844550176, None, None, 96.2799608880059, None, 100.367554513994, None, None, 110.302277002023, 114.662837043, 90.7032884049961, None]"
C=C/C(C)=C/O,"[None, 114.189695257017, 101.508993385002, None, 111.872932029017, 109.486515302049, None, None, 88.7617755590468, None, None, 107.945980707051, 72.6586396010398]"
C[C@]12CC(=O)CC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 93.3231384800161, None, 88.4448835139908, None, None, None, None, 105.343073374988, None]"
C=COC(=O)/C=C/C(=O)O,"[None, 108.496306100017, None, None, 105.247064498016, None, 105.43155214405, None, None, 113.353225760025, None, 112.098207760054, 113.069591692027, None, 114.542355315019]"
Cn1nccc1CN,"[None, None, None, None, None, 102.696240413, 75.6041668470224, None, 93.6757985380175, None, None, 115.263363156018, 118.64312663001, 80.78613616903, None, 99.891902692018, None]"
C#CC(=O)c1ccccn1,"[None, 116.204626655995, None, None, None, None, None, None, None, None, 131.413562289013, 113.845820324994, 110.893390479993, 112.481615759014, 106.697237796993]"
C#CC(=O)[C@H](C)CC,"[None, 113.966929561973, None, None, None, None, 89.9653378210044, 131.137458328996, None, 100.265270547003, None, None, 97.6447929629843, None, 99.9126104890014, None, None]"
NC(=O)C[C@@H]1C=CCC1,"[101.697246085026, None, 88.0370026640219, None, None, None, None, None, None, 112.23123966804, None, 93.4461302440266, None, None, 112.078754981032, 112.06934234602, 83.6814626950323, None, 95.5194199800356, None]"
CCC(=O)OCC(C)=O,"[86.9758849450257, 95.8017990300003, None, 101.091699899985, 88.2572583230008, 81.9708731609637, 88.0370026639862, None, 100.66436627103, None, None, 92.0034870530307, None, 87.8205120590334, None, 95.3644252570345, None, None]"
C/C=C(\C)CCOC=O,"[100.661856235, None, 97.6473029989779, 96.7261197869852, None, 94.7049132979875, 101.59056955501, None, 84.3165018030341, None, None, 106.041490892008, None, None, None, 86.0659968950044, None, 95.7239879140184, None, 98.114169695012]"
CC/C=C/COC,"[75.7120983949996, 99.6798046499828, None, 96.2824709239995, 70.6512383100072, 84.1652721339879, 100.450385702035, None, None, 83.5540783679615, None, 106.567970943034, 108.320603580032, 80.2496159740291, None, 95.2558662000232, None, None]"
C#CCC[C@H](O)C(=C)C,"[None, 125.256443981006, 79.7225084140045, None, None, None, None, 100.353749315993, None, 88.5873280570235, None, 99.9264156870022, None, None, 105.436572216002, 110.243291156029, None, 87.8851454860129, None, None]"
C=CC(=O)OCC=C(C)C,"[None, 103.840816829036, None, None, 79.3183926179903, 98.0187883270388, None, 98.6695151600367, None, 110.759731063045, None, 111.963293325038, None, None, 108.072737525016, 87.5626058600425, None, None, None, None, None]"
CC1(C)CC=CCO1,"[85.8482512720191, None, None, None, None, None, None, None, None, None, None, None, None, None, 85.4911986509932, None, 107.765885624006, 109.772659406005, 77.8851620620062, None]"
CC[C@@H]1CCC=CO1,"[90.6844631350079, None, None, None, None, None, None, None, 100.339316608994, None, None, 98.3708208760061, None, None, 98.6688876510026, None, 83.035755933986, None, 111.867284447995, 109.182800945996]"
C/C=C/C=C/C(OC)OC,"[102.605879117015, None, 115.878949484997, None, 97.4653253890094, 68.5798311009936, None, None, None, 81.8196434920245, None, None, 106.922513528031, 108.425397583018, 99.7350254420218, 110.462291797011, 73.8960873490188, None, None, None, None, None, None]"
COc1cc(C)[nH]c(=O)c1,"[72.6002812640445, 104.253717751027, None, None, 106.152559985013, None, None, None, None, None, 97.9792552600316, None, None, 116.811427859068, 89.549299354056, None, None, None, 114.817204257038]"
CCOC(=O)[C@@H]1CCNC1,"[89.6779386990166, 93.0464070109658, None, None, None, None, None, None, None, None, 101.456282628992, None, None, 95.6612370139985, None, None, 96.7643978359956, None, 89.4081098290201, None, 90.5765315869951, 87.7571336500151, None]"
C1CNC2=C(C1)CCC2,"[None, None, None, None, None, None, None, None, None, None, 98.2553592200122, None, 89.7212368200143, None, 82.2576447739887, 81.463218379997, None, 83.1731804049958, None, 95.4874170210093, None, 84.9854263970217, None]"
C1=C2NCCC[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.980115539008, 86.747471668996, 88.9544208219885, None, 99.3836204020172, None, 99.3999356360117, None, None, 97.8412032799878, None, 97.4094770880077, None, 80.7955488040062, None]"
Cc1cccc(CC=O)c1,"[102.919633616971, None, None, None, None, 93.9487649530061, 72.6812299249828, None, None, None, 89.891291759013, None, None, 111.30252634803, 110.956768889047, None, 82.3241607280348, None, 88.6689042269959, 110.909705714023]"
CC[C@@]1(C)CC=CCC1,"[88.3946827939749, None, None, None, None, None, None, None, None, 98.7824667800012, None, None, 96.5491622490039, None, 99.2480784580027, None, None, 83.9450164750089, None, 107.528059713, 108.025046840994, 83.3325676910214, None, 97.2249894419028, None]"
CC(C)(C)[C@@H]1CCCCN1,"[84.4953418679749, None, None, None, None, None, None, None, None, None, 99.2712962910155, None, None, None, None, None, None, None, None, None, 97.6742858860168, None, 100.373829604014, None, 98.930558903984, None, 90.3644335449955, None, 97.341078607002]"
NC12CCC(O)(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7869881600099, None, 96.884252055014, None, None, None, None, None, None, None, None, None, None]"
O=C(CO)C1C=CC=C1,"[None, 84.345994726031, 92.9409854989822, 68.0803339370062, None, None, None, None, None, 78.5534591470311, None, 106.862900173003, 75.4786650470182, None, None, None, None]"
CCN1C(=O)CC[C@@H]1O,"[83.3582955599921, 98.1882157570034, None, None, None, None, None, None, None, 99.7664008920139, None, None, 91.6432968870483, None, 93.9161344850171, None, 96.4500158270402, None, None, 104.613907917045]"
O=C[C@@H]1C[C@@H](O)CN1,"[None, None, None, None, None, None, None, None, 88.517047048987, None, 97.487915712988, None, None, 104.946487686991, 91.4613192770084, None, 95.4146259770148]"
O=C=Nc1cnccn1,"[None, None, 107.361142318994, None, None, None, None, None, None, 107.908330167003, 108.33754632299, 107.485389101001]"
CC1=CCC(C)=C(C)C1,"[101.610649842995, None, None, None, 99.3961705820212, None, 99.2643936919972, None, None, 88.5791704400085, None, None, 108.948740089016, 74.421939891011, None, 86.9470195309916, None, None, 86.8472455999938, None, None, 75.8696031539943, None]"
CC(C)(O)OC(C)(C)O,"[81.4029775160064, None, 98.6626125610184, None, None, None, None, None, None, None, None, None, None, None, 102.271416820039, None, None, None, None, None, None, None]"
CCc1ncc(CO)[nH]1,"[78.2572748990298, None, None, None, None, 108.220829648999, 82.5519464949948, None, None, 99.5900708629954, None, None, 85.7208669450197, None, 116.336403546019, 83.5754136740147, None, None, 90.353138383024]"
NCc1ccnc(N)c1,"[76.8698525000014, 93.8144780270241, None, None, None, None, 107.410088021013, None, None, None, None, 78.1468333150233, None, 112.768387372003, 105.78232967502, 97.2030266270295, None, 111.964548343]"
Nc1ccc2ccoc2n1,"[107.984886265024, None, None, None, None, None, None, None, None, None, None, 93.905466832044, None, 113.006213283045, 111.14313906204, 118.085898638025, None]"
C=CCCCC(CO)CO,"[None, 98.4379643390149, 74.4068796749776, 87.4659694740011, 88.4191556449844, 86.9407444410074, None, None, None, 109.485887793015, None, 106.48890480902, 83.0721514560012, None, 97.0373642510198, None, 95.2439435290177, None, 96.3075712840075, None, None, None, None, None, None]"
CCc1cnc(C)c(C)c1,"[78.601149830982, 102.110147006911, None, None, None, 99.5837957730112, None, None, None, None, 100.07890037401, None, None, 87.061853677987, None, 105.580899285994, 90.7572541790025, None, None, 90.0111459779957, None, None, 109.984757448004]"
CCc1cc(C)cnc1C,"[None, None, None, None, 104.054169888996, None, None, None, 98.6914779749812, None, 99.655959308043, None, None, 86.5491788250329, None, 110.068843654006, 89.7670449770056, None, None, 105.643022677015, 90.581551659018, None, None]"
CC(C)(C)OC(=O)NCN,"[87.9591915480043, None, None, None, 100.142278782992, None, 101.125585386007, None, None, 102.173525416036, None, None, None, None, None, None, None, None, 106.787599093015, 91.5253251950251, None, 99.9057078900189, None]"
C=C1CC(C)(C)NC1=O,"[None, None, None, None, None, None, None, None, None, 110.448486599011, None, 83.5051326660137, None, None, None, None, None, None, None, 108.701501543034]"
O=C1C=CCO[C@]1(O)CO,"[None, None, None, None, None, None, None, None, 99.7864811799632, None, 111.710407198035, 108.606747684023, 75.9474142700118, None, None, 95.3857605630163, None, 110.444094036022]"
C=Cc1ncccc1CC,"[None, 109.565581436028, None, None, None, None, None, 100.783592981014, 78.9644775420278, None, 110.381970645036, None, 102.638509585039, 105.527561021022, 112.343563779041, 110.177402711017, 87.5826861480275, None, 99.8166016120298, None, None]"
COC(=O)[C@@H]1OC12CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 98.2139436260454, None, None, None, None, None, 99.2788263990321, None, None, None]"
CC(=O)[C@@H]1CCN=N1,"[87.8688302519828, None, None, None, None, None, None, None, 94.7281311310359, None, None, None, 97.8167304290139, None, 84.1226015220243, None]"
CC1=C(C)CONC1,"[100.873326767966, None, 102.004725494963, None, None, None, None, None, 86.5058807039996, None, None, 86.7794746280222, None, None, 82.0618619660193, None, 83.5007401029892, 80.7246402870069, None]"
C=CC[C@@H]1CCC(=O)C1,"[None, 99.7162001720336, None, None, None, None, None, None, None, 109.580641652026, None, 105.990035154031, 84.3660750140159, None, None, 97.7627646550431, None, 90.071386842022, None, 90.599121911045, None]"
OCCCC1(O)CCCC1,"[97.3329209900226, 87.0825614750417, 90.6988958420428, 85.3493816169945, 96.9156275050061, None, None, None, None, None, 103.827639140033, 92.1038884930269, None, 96.2234850780414, None, 97.031716670034, None, 103.570360450041, None, None, None, None, None, None, None, None]"
C=C(C)CCC(C)(C)CO,"[None, 98.4323167579935, 95.8438421330369, 74.5625019070484, 85.0557074050226, 83.5252129540344, None, 83.0476786050273, 95.6725321760057, 110.360635339018, None, 88.0495528440258, None, None, 85.0958679810282, None, 94.371706019044, None, None, None, None, None, None, None, 93.4480127710219, None, 103.068353250024]"
C=CC1=CCN(C)CC1,"[None, 114.66660209699, None, None, None, 81.2291575230172, None, None, None, 109.26437711604, None, 107.010992297022, 110.103356649026, 70.1486036010278, None, 91.6696522650174, None, None, 90.8689507810415, None, 88.3971928300399, None]"
COCC1(O)CCCCC1,"[84.3453672170325, 87.8694577610168, 83.7937868059984, 99.6139162050065, None, None, None, None, None, None, 95.680062284058, None, None, 95.7415581660454, None, 105.009866096045, None, None, None, None, 98.4705948070395, None, None, None, None, None]"
C=C[C@H](C)/C=C/CCCC,"[None, None, None, None, None, 99.8743324399911, 74.3177733969886, 87.8518875089899, 89.1345159049975, 109.610762084021, None, 105.882731115017, None, 101.203396502024, None, None, 106.748693535042, 106.401053549028, 84.0240826090233, None, 97.4872882040252, None, 96.9946936390205, None, 100.126591058032, None, None]"
CCC(=O)CC[C@H](C)O,"[85.9053545910176, 85.3569117249755, None, 85.6957665849761, 86.2435819420198, None, None, None, 100.306058632007, None, None, 89.7325319820214, None, 90.1912410610047, None, 97.8644211130362, None, None, 100.935450159023, None, None, 104.329018831016]"
C=CCC(=O)NC,"[None, 96.9972036750142, 74.7545196610273, None, 99.2141929720169, 98.1863332300081, 110.482372084996, None, 106.143147350001, 81.9551854360033, None, 107.661091621021, 92.5337321580117, None, None]"
OCCC1(O)CCCC1,"[96.2969036310344, 88.3099690790461, 86.6677780260189, 96.8290312630107, None, None, None, None, None, 104.086800357021, 93.7981627930296, None, 99.3309096460433, None, 103.209542775024, None, None, None, None, None, None, None, None]"
CC(C)(N)C(=O)C(C)(C)N,"[61.5209823599806, None, 75.5589861990294, 68.3043546500114, None, None, None, None, None, None, None, None, None, None, None, 96.5491622490396, None, None, None, None, None, None, None, None, None]"
C[C@@H]1O[C@H](C)N(C)N1C,"[None, None, None, None, None, 61.1425944330085, None, 61.146359486999, None, 101.815217777013, None, None, None, None, 101.813962759016, None, None, 92.9391029720227, None, None, 92.9227877380282, None, None]"
CN(C)N=N,"[None, None, 47.3970097880061, None, 90.1987711690036, None, None, None, None, None, 74.4708855930122]"
CC(=O)[C@@H]1C=CCC1,"[84.4501612200176, None, None, None, None, None, None, None, 95.6530793970191, None, None, None, 112.280185370023, 112.080009998993, 83.9111309890231, None, 96.580537698996, None]"
NCc1occc(=O)c1O,"[71.600659427, 108.078385106002, None, None, None, None, None, None, 120.541341354997, None, 100.856384024973, None, 73.5302496019794, None, 111.471953777995, 115.848829053002, 92.4860414739894]"
NCc1cc(=O)c(O)c[nH]1,"[81.2542578830252, 100.688839122003, None, None, None, None, 121.059663789008, None, None, None, 99.46331404503, None, 83.7906492610063, None, 115.103348361029, 90.2608945600072, 114.411205934029, 89.8887817230193]"
CCC#CCN(CC)CC,"[78.9977355190508, 123.085262840995, None, 116.312558204008, 66.823433410005, None, 82.6755657680393, None, None, 101.155705818038, None, None, None, None, 79.4476594720207, None, 91.5661132800292, None, 99.6390165650501, None, None, None, None, None, None, None]"
CC/C=C\CN(CC)CC,"[74.7896601650099, 98.0771466639628, None, 90.324900478024, 62.3925923609915, 77.6893792539655, 80.7723309710291, None, None, None, None, None, 82.7684371000189, None, 105.143525513028, 104.50095629701, 80.5006195740017, None, 90.5765315869951, None, 99.1119090050255, None, None, None, None, None, None, None]"
CC1(C)C=CC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.639369864016, 116.489515742025, 107.802281146021]"
CC(C)NC1CC1,"[82.2438395759879, None, 78.6664107669599, 93.0244441959855, None, None, None, None, None, None, 89.8159906789891, None, None, None, 91.1726651369881, 98.0056106380007, None, None, None, None]"
C=CCC(=O)NCC(=O)O,"[None, 95.776698670028, 74.7557746789528, None, 96.955788080976, 91.3590353099813, 84.6076659789767, None, 110.498059809957, 109.475220139971, None, 105.30605034401, 80.7604082999879, None, 108.227104738983, 80.1015238500106, None, None]"
C=CC[C@@H]1C=CC(=O)C1,"[None, 100.540746997985, None, None, None, None, None, None, None, 109.68167060102, None, 106.095456666015, 84.7639157200102, None, None, 111.310056456011, 114.921998260023, 91.8346871319931, None]"
CCCCCO[C@H](C)OC,"[89.3936771220209, 87.2400662339651, 88.7103198209984, 85.0029966489773, 83.6519697719997, None, None, None, 82.5180610089733, 100.119688459014, None, None, 96.7562402190161, None, 97.0461493769976, None, 97.9660775710292, None, 92.3034363550224, None, None, 102.243806424001, None, None, 94.7281311310002, None, None]"
N#C[C@@H](N)CCC(N)=O,"[None, None, None, None, None, 88.5396373730013, 102.893905748036, None, None, 104.27066049402, None, 100.242680223024, None, 94.780214378047, None, 115.551389787039, None]"
CC/C(=N\O)C(C)(C)C,"[78.3219083260093, None, None, 62.9755482220178, 92.4728637850227, 74.1339132600247, None, None, 99.863664787018, None, None, 89.3666942350177, None, 81.2875158600482, 100.245190259018, None, None, None, None, None, None, None, None]"
CC[C@H](N)C(C)(C)C,"[87.7966667170223, None, None, None, 85.3813845759851, None, None, 99.5957184440168, None, None, 96.0622152650206, None, None, 99.3936605460275, None, 99.8166016120298, None, None, None, None, None, None, None, None]"
CC1(C)NCCCO1,"[89.064862405995, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.8974297440164, 92.0624728990244, None, 98.6481798540192, None, 92.9861661470108, None]"
CN[C@H](C)CN(C)O,"[83.3808858840064, None, None, None, 67.2633172190002, 67.7534017480113, 61.4827043110059, 91.1827052810341, None, None, 93.9588050970164, None, 98.3331703360298, None, None, 91.2467111990152, None, 94.8699481650345, None, None, 70.6907713770144]"
C[C@@H]1CN(C)OCN1C,"[None, None, None, 76.1444520960494, None, None, None, 82.0781772000495, None, 99.9784989340134, None, None, None, 94.1834533190199, None, 94.8448478050265, None, None, 92.772185578016, None, 91.9890543460314, None, None]"
C=C1C(=O)C2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 110.146027260989, None, 104.390514713003, None, None, None, None, 102.000960441008, None, None, None, None]"
Cc1cn(CO)cn1,"[108.859633811027, None, None, None, 91.6476894500015, None, None, None, 90.8206325880208, None, None, 118.693327350025, None, None, 104.066720069, 114.434423767042]"
Cc1cc2ncccc2[nH]1,"[110.884605354015, None, None, None, None, None, None, None, None, None, None, 87.5732735130156, None, None, 118.910445464012, 106.106124319023, 112.419492368028, 110.906568169031, None]"
CN1CCN(N)C1=O,"[91.3985683769885, None, None, None, 74.3064782350171, None, None, None, 92.8010509920145, None, None, None, None, None, None, 81.0534550030328, None]"
N#CNn1cccc1,"[None, None, 49.4420616190149, None, None, None, None, None, 75.7792418580441, 119.524149266032, 117.824854894042, None, None]"
CC(C)(C)n1cnoc1=O,"[None, None, None, 84.0291026810106, None, None, None, None, None, None, 101.563586668006, None, None, None, None, None, None, None, None, 115.439065676002]"
Cc1ccc(C)n1NC#N,"[113.017508445016, None, None, None, None, None, None, None, None, None, 85.9913233240503, None, None, 117.387481121041, None, None, None, None, 76.9972368270365]"
CC(=O)C1=CCC1,"[None, None, 96.8321688080028, None, None, None, None, 94.3189952630344, None, None, 108.563449563026, 85.4409979310129, None, 91.395430832032, None]"
C=C(CC)C(OC)OC,"[None, 100.958667992, 78.2478622639823, 94.777704341982, 75.271587077006, None, None, None, 110.786713950013, None, 84.5091470660114, None, 99.4438612660078, None, None, 83.3633156320151, None, None, None, None, None, None]"
C[C@@H]1CCC(C)(C)[C@H](O)C1,"[None, None, None, None, 86.1249827409625, None, None, None, None, None, 100.446620648009, None, None, None, 96.8823695280187, None, 97.4948183120062, None, None, None, None, None, None, None, None, 102.952891593994, 97.0430118320055, None]"
C=CC[C@H](C#N)C(=O)OC,"[None, 101.331408338022, None, None, None, None, None, 102.459042010993, 95.3794854729965, 109.721203668028, None, 107.128336480011, 86.9947102150138, None, None, 98.9537767369967, None, None]"
COC(=O)C1=CCC=C1,"[94.0315961410466, 100.528196818017, None, 110.255841336033, None, None, None, None, None, None, None, None, 115.332389145986, 79.6334021360511, None, 114.874935084999, 115.083268073009]"
CCCC/C(C)=C/C=O,"[88.534617301014, 87.5017374870178, None, None, 97.1735337040327, None, 97.5142710910285, None, 100.274055673052, None, None, 96.1387713630413, None, 97.0254415800499, None, 81.9903259400573, None, 85.961202892055, None, None, None, 86.6476977380339]"
C=C1CC[C@H](C#N)C1(C)C,"[None, None, None, None, None, None, None, 73.6206108980009, None, None, 109.444472199013, None, 83.25852162903, None, 96.8942921990243, None, None, None, None, None, None, None, None]"
C#CO[C@@H]1CCCCO1,"[None, 115.909697426027, None, None, None, None, None, None, None, 120.693826042075, None, 95.9705989510735, None, 94.7049132980231, None, 97.954782409022, None, 94.26251945307, None]"
C=C=CCCCCO,"[None, None, None, 74.9339872350023, 88.2622783949881, 85.2496076859968, 94.7695467250026, None, None, None, 85.0205669010043, None, 94.5323483229951, None, 95.3142245370186, None, 93.0620947359975, None, 103.639386440009]"
C=C=CO[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 91.9921918910235, None, 98.7968994870361, None, 98.1687629780168, None, 100.739039842019, None, 96.7568677280146, None]"
C=CN1CN(C)C=N1,"[None, 82.4735078700145, None, None, 57.7446331980268, None, None, None, 111.286838622998, None, 108.402807259003, 80.1410569170178, None, None, None, None, 105.060694325023]"
CC1=CCC[C@H](C)O1,"[103.922392999008, None, None, None, None, None, None, None, 89.7199818020174, None, None, 111.702877090018, 82.9811626510169, None, 98.7454437490233, None, None, 101.567979231031, None, None]"
Cc1[nH]cnc(=O)c1C#N,"[109.287594949017, None, None, None, None, None, None, None, None, None, 90.8250251510454, None, None, None, 103.92992310706]"
C=C(C(C)=O)[C@H](O)CCC,"[None, 94.0027307270125, 85.0029966489773, None, None, None, None, 87.784744045981, 87.7282682360166, 107.543747438032, None, 95.3449724780123, None, None, None, None, 97.1609835240287, None, 95.5043597640022, None, 99.9835190060007, None, None]"
C=C(CO)C(C)=O,"[None, None, 83.930583768081, 95.0713785540967, None, None, 107.770278187102, None, 74.4690030661061, None, 106.079768941019, 95.5200474891053, None, None]"
C=C(C)CNC(C)=O,"[None, 100.963688064023, 91.2234933660024, 85.8049531509858, 99.4670790990205, 89.2292697639723, None, 110.403933460016, None, 89.1000029100133, None, None, 80.8024514030244, None, 107.501076826033, 97.4383425020062, None, None]"
CC(=O)NCC=C(C)C,"[88.8057011890073, None, 98.816352265987, 81.8710992300016, 92.7389276010287, None, 97.3799841650465, None, 97.396299399041, None, None, 107.054290418019, 77.3906849700419, None, 107.267643478016, 87.1227220510117, None, None, None, None, None]"
Cc1cccc(O)c1C#N,"[105.849473138029, None, None, None, None, 116.528421299998, None, None, None, None, 89.8831341420336, None, None, 112.629707883032, 110.99190939303, 115.311681349038, 92.7389276010287]"
OCCCCCCN1CC1,"[94.8366901880115, 85.5144164840416, 87.9391112600193, 86.3527685080294, 88.3425995469994, 84.2945389880182, 79.2004209260385, None, None, None, None, 93.3325511150281, None, 98.3821160380132, None, 89.551809390014, None, 90.8250251510097, None, 92.2551181620374, None, 93.2898805030288, None, 104.684188925011, None, None, None]"
CC[C@@H]1CNC(=O)CC1=O,"[89.1188281800371, None, None, None, None, None, None, None, None, None, 100.15169141804, None, None, 95.6888474100358, None, None, 90.4478922420345, None, 109.26814217003, 89.6490732850181, None]"
OCCCCN1CC1,"[97.9114842879887, 88.4291957889947, 91.3540152379939, 86.1143150879894, 82.3956967539969, None, None, None, 106.663352311008, 90.6574802480047, None, 95.6951224999843, None, 95.584053407015, None, 92.7201023310049, None, 107.674896818986, None, None, None]"
CC1=NO[C@@H]2C=NO[C@H]12,"[109.541108584983, None, None, None, None, None, None, None, None, None, 88.9801486910305, None, None, None, 113.511358028018, None]"
C[C@]12C=NO[C@@H]1C=NO2,"[None, None, None, None, None, None, None, None, None, None, 100.488663751009, None, None, None, None, None]"
COC(OC)n1cccn1,"[None, None, None, None, 99.3911505099982, None, None, None, None, None, None, None, None, 94.8467303320218, None, None, None, 119.200982131028, 118.939310878011, 115.493658959042]"
C[C@H](O)CCCC(C)(C)O,"[None, None, None, 88.6682767179975, 88.3783675599804, 84.8919275560081, 83.1060369420226, None, 97.8675586579926, 100.636755875028, None, None, None, 103.286098873009, 95.7371656030208, None, 93.0897051320348, None, 94.7513489640129, None, None, None, None, None, None, None, 105.440337270028]"
CN(C)C=C(C=O)C=O,"[None, None, 106.153187494047, None, 98.8150972480258, None, None, None, 91.4161386290154, None, None, None, None, None, 99.8693123680394, None, None]"
C=CC[C@@H]1CC(=O)C=C1O,"[None, 100.52066671, None, None, None, None, None, None, 118.783688645976, None, 109.664100348993, None, 106.193975579016, 84.6716718969934, None, None, 93.4680930590069, None, 116.414842171, 87.7169730740095]"
C=CCC1=CCC(=O)O1,"[None, 86.0923522729022, 95.6386466899842, None, None, None, None, None, None, 109.633352408035, None, 107.016639878043, 75.5683988340413, None, 117.34543801804, 75.7873994750235, None]"
O=C1OCc2nonc21,"[None, None, None, None, None, None, None, None, None, None, 89.0077590870322, None]"
NC(=O)c1nonc1CO,"[None, None, 112.028554261016, None, None, None, None, 112.625315320008, 88.5590901520592, None, 120.549498972047, None, 83.5879638540543, None, 112.261360100071]"
O=NC1=C(NO)COC1=O,"[None, 64.5468307579744, None, 105.726481374019, 41.7073856849961, None, None, None, None, None, 67.9786774790132, 78.4574502700238, 82.6510929169941, None]"
COc1ncnc(N)c1N,"[66.3659793490185, 105.966817321018, None, None, None, None, 109.434432055038, None, 109.047259002017, None, 97.6968762100311, None, None, 107.108883701024, 88.4492760770154, None, 83.005007993028, None]"
CC(=O)N[C@H](C)C=O,"[91.1908628979778, None, 100.606635442997, None, None, None, None, 97.3391960800068, None, None, 109.850470522022, None, 103.287353891006, None, None, 90.717721112031]"
CC(=O)NCCC=O,"[None, None, 101.476990425975, 99.6616068889931, 78.524593732997, 87.2174759100221, None, 97.3197433010202, None, None, 111.021402316027, 92.9171401570068, None, 91.7738187590398, None, 90.1786908810364]"
COC(=O)NC1CC1,"[91.8020566640042, 100.238915168998, None, 98.5433858509627, 105.851355664989, None, None, None, 97.9874128770467, None, None, 100.512509093021, 100.870189223009, None, None, None, None]"
CC1(C)CCC(C)(C)N1N,"[78.0389017670105, None, None, None, None, None, None, None, 61.9156855210185, None, None, None, None, None, None, None, 96.1469289800207, None, None, None, None, None, None, None, None, None, 75.1366726420256, None]"
CC1=CCC[C@]1(C)C(C)C,"[104.537351819025, None, None, None, None, None, None, 87.0681287680425, None, None, 87.0825614750417, None, None, 112.113267976016, 83.5942389440385, None, 94.6647527220175, None, 99.1890926120446, None, None, 94.8599080210242, None, None, None, None, None, None]"
Cn1cc2c(c1)CNCC2,"[79.2888996950291, None, None, None, None, None, None, None, None, None, None, 91.8899079239964, None, None, None, None, 80.7698209349998, None, 94.0234385239959, 91.6552195580182, None, 87.1729227710276, None]"
CCNC(=O)C(N)=O,"[82.4628402170414, None, 108.226477229985, None, 88.6118009080331, None, None, 101.170138525037, None, None, None, None, None, 118.038835463037, None]"
C=CCN(C)CC#N,"[None, 94.9879198570577, 70.1900191950303, 84.6591217170251, 74.5173212590198, None, None, 110.107121703016, None, 107.350474666021, 81.5146741180454, None, 93.5678669900403, None, None, 81.8635691220206, None]"
N#CCNC1CCCC1,"[None, None, 74.2405897900051, 81.7863855150015, None, None, None, None, None, 79.6164593930225, None, 94.1596079770444, 89.0403895550211, None, None, None, None, None, None, None, None]"
CCCCCCNCC#N,"[89.2393099080539, 87.6228467239974, 86.8227727489486, 87.9102458459852, 83.641302118991, 86.2423269239872, 76.1971628520233, None, None, 100.068860230035, None, None, 97.0298341430388, None, 97.335431026052, None, 95.8651774390187, None, 97.4308123940252, None, 92.9466330800393, None, 96.4324455750132, 81.1118133400638, None]"
CC[C@@H]1OO[C@@H]1CC,"[88.6086633630053, None, None, None, None, None, 88.6092908720038, None, 99.6201912949906, None, None, 96.3351816800091, None, None, None, 96.3546344589957, None, 99.6214463129875, None, None]"
CCCCCC1=CCC=C1,"[89.1734214630063, 87.8054518430001, 88.1110487260133, 75.099649611012, 105.119052662019, None, None, None, None, None, 100.115295896025, None, None, 97.0292066339334, None, 97.5832970810325, None, 97.2425596940367, None, 85.6744312790299, None, 115.125311176045, 80.3067192930276, None, 114.34029741703, 113.653802571051]"
C[C@@H]1CN(C)CN(C)O1,"[None, None, None, 81.5447945500407, None, None, 75.0080332969937, None, None, 101.579901902037, None, None, None, 91.6181965270403, None, 91.8842603430106, None, None, 90.1805734080317, None, 94.5605862280308, None, None]"
CNC[C@H](C)ONC,"[82.8393456169825, None, None, None, None, 54.5186094290033, 67.9435369749949, 91.9313235179988, None, None, 93.2428173280049, 90.2891324650073, None, None, 101.701011139016, None, None, 77.6517287140249, 94.447634607995, None, None]"
CN1CCON(C)C1=O,"[93.8069479190074, None, None, None, None, 78.114202846963, None, None, None, 93.185086500008, None, None, 90.8174950429931, None, 96.8271487360155, None, 94.2995424840122, None, None]"
C1CO[C@H]([C@@H]2CCOC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 96.349614387044, None, 92.2896311570216, None, None, None, 97.2846027970376, None, 91.8522573840201, None, 92.241940473035, None, 96.8409539340163, None]"
OCCCC[C@@H]1CCOC1,"[94.8247675170059, 85.1786991689974, 87.6667723539935, 86.4876829429742, None, None, None, None, None, None, 103.459291357, 93.1361407979889, None, 96.0433899949968, None, 95.5859359340103, None, 97.6705208319907, None, None, 96.8773494559957, None, 91.5880760950094, None, 92.0354900120212, None]"
CC1(C)C=CCCC1=O,"[66.2887957419637, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.944725689018, 108.261617734003, 83.1248622120108, None, 88.5283422109941, None]"
CC1(C)C=CCC[C@@H]1O,"[72.4434040139768, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.817341362019, 107.555042600003, 82.092609907013, None, 97.244442221032, None, None, 103.241545734015]"
CCCC(CC#N)CCC,"[None, None, 87.7878815909731, 81.8052107849896, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.6991451880143, None, None, None, None, None, None, None, None]"
CCCCC(=O)CO,"[89.396814667013, 87.9560540029765, 82.8989589719747, 87.3178773499827, None, 83.5057601750122, 91.5196776140037, 99.3409497900179, None, None, 97.0844274260079, None, 97.885756419018, None, 89.526709030006, None, 78.5591067280168, None, 105.620432353037]"
C=CC[C@H](CC)C(=C)C,"[None, 98.8345500269767, None, None, 89.0786676039958, None, None, 98.5113828920079, 109.23362917501, None, 105.63110000601, 84.2368081600213, None, None, 96.8597792040044, None, 99.5499102869897, None, None, 110.37820559101, None, 88.1568568830046, None, None]"
C[C@H]1CNC[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 100.686956595044, None, None, None, 91.0967365480371, None, 95.2477085830438, 91.0509283910458, None, None, 100.630480785044, None, None]"
CCO/C=C(/C=O)C(C)C,"[89.2399374170523, 65.025620125014, 102.331657684029, None, 101.842200664052, None, 104.251207715034, 77.4383756540285, None, 101.807687669032, None, None, None, None, 107.153436840054, 88.0413952270464, 87.6943827500308, None, None, None, None, None, None]"
C#C[C@H](N)C(=O)O,"[None, None, None, None, None, 111.309428947013, 131.980202916009, None, 101.625710059028, None, None]"
C=CCC(C)(C)CN(C)C,"[None, 98.4900475860261, 68.5967738440221, 83.7517437029975, None, 75.3192777610282, 77.4979890090207, 76.3477650119998, None, 109.393643970034, None, 104.743802280039, 84.4746340710272, None, None, None, None, None, None, None, 91.7255005660191, None, 90.1724157910166, None, None, None, None, None]"
C[C@@]12CC[C@@H]1[C@](C)(O)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.3346746999981, None, None, 98.2202187160296, None, 97.6234576570025, None, None, 100.363161951005, None, None, 102.929673761017, 97.794767613998, None, 98.1869607390066, None]"
C=C1CC[C@]2(C)CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.884356008044, None, 83.5409006790304, None, 97.5632167930119, None, 99.3961705820212, None, None, 97.9309370670109, None, 97.5625892840135, None, None]"
CCOc1ncc(N)cn1,"[89.2681753220167, 72.7941815449829, 106.356500410033, None, None, None, 106.692217725042, None, None, None, 101.389766675017, None, None, 95.3995657610171, None, 105.290362619014, 89.5135313410393, None, None]"
CC[C@@H]1OCC[C@@H]1C,"[89.6760561719857, None, None, None, None, None, None, None, 100.013011929033, None, None, 97.9572924450157, None, None, 91.7449533450413, None, 96.2887460140194, None, None, None, None, None]"
CC[C@H]1C[C@@H](C)CO1,"[90.548293681995, None, None, None, None, None, None, None, 100.280958271999, None, None, None, None, None, 97.2965254680075, None, None, 100.166751634002, None, None, 91.9865443100021, None]"
N#CC1=CCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, 109.563698909033, 78.1185954100233, None, 88.9268104260225, None, 85.1617564260402, None]"
NNc1ccc(CO)cc1,"[59.4640078580375, None, None, None, None, None, None, None, None, None, 80.1667847860242, None, 75.7629266240139, 111.788845823015, 110.52316017, None, None, 102.834292393009, None, None]"
C=C1COC(=O)C1(C)C,"[None, None, None, None, None, None, 67.8136426119662, None, None, 110.105866685019, None, 82.084452289998, None, None, None, None, None, None, None]"
C1=C2COOCC2=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 109.398664042022, 82.4295822400183, None, None, None, None, 74.7513821160353, None, None, None]"
Cc1ccc([C@@H]2CN2)cc1,"[102.95477412099, None, None, None, None, None, None, None, None, None, None, 87.9347186970304, None, None, 110.90719567803, 108.287973112008, None, 102.107636971024, None, 91.4839096010227, None, None]"
Cc1ccc(C(=O)O)n1C,"[110.319847254014, None, None, None, 118.21704801898, None, 110.159204950028, None, None, None, 87.198650640034, None, None, 117.835522547015, 117.945964131022, 109.954637016045, 92.748967745039, None, None]"
O=C1CC[C@@H]2OCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 93.165006212023, None, 97.4816406230038, None, None, 94.3108376460193, None, 99.8128365580037, None, 91.8993205590083, None]"
C=C(NC(C)=O)C(=O)NC,"[None, None, None, 89.1646363369928, None, 100.858894061002, None, None, 100.026189617964, 108.356999102012, None, 96.0609602469881, 96.7926357409956, None, None, None, 92.5456548290173, None, None]"
C#CC(=O)CCCCCC,"[None, 114.695467510989, None, None, 82.6686631689854, 87.9284436070106, 87.9083633189899, 87.0856990199625, 89.265037776989, 131.182638977025, 88.8853948320201, None, 97.7458219120146, None, 97.239422149009, None, 96.8528766050218, None, 97.0612095929952, None, 100.077645356013, None, None]"
C=C/C=C/CCCC(=O)O,"[None, 115.173001859996, None, None, 69.979803680026, 86.3552785439874, 95.3819955089545, None, 111.828378889987, 110.24454617399, None, 107.059310490007, 108.154313694989, 106.931926163007, 79.3924386800174, None, 98.1166797310057, None, 92.7470852180081, None, 112.630335391995]"
C=CCCC(=C)C(=O)O,"[None, None, 62.9799407850067, 103.896665130002, None, 103.629973804961, None, 110.621051574003, 109.629587354009, None, 105.677535672, 84.6810845320053, None, 86.2730748650166, None, 110.469821904992, None, 113.501945393006]"
C#C[C@H](O)OCC,"[None, None, None, None, 88.9368505699972, 88.5333622830171, 131.711001555011, None, 107.199872506008, 94.4620673150299, None, None, None, None]"
C1CONO1,"[None, None, None, None, None, 96.9049598520687, None, None, None, 67.8481556070931]"
C/C(O)=C/C(=O)N(C)C,"[None, 125.147257414996, None, 110.129084517997, None, None, None, None, 91.6602396300055, None, None, 96.0697453730016, None, None, None, None, None, None, None]"
Cn1cc(CO)c(CO)c1,"[86.6213423599934, None, None, 108.513876352008, 86.9451370039963, None, None, None, None, None, 92.6353886160047, None, None, None, 83.0865841630361, None, 105.19937381403, None, None, None, None]"
C#C[C@H](NC(C)=O)C(=O)O,"[None, None, None, 98.3996862899689, 91.5918411489642, None, None, None, 110.342437577993, None, None, 110.048135857023, 97.4452451010244, None, None, None]"
CC(C)(C)C#CCCCO,"[76.0490707280049, None, None, 119.992270979992, None, 122.568822933979, 77.7433450279719, None, 95.1021264949834, 101.559821614016, None, None, None, None, None, None, None, None, 85.844486217993, None, 99.4137408340125, None, 92.9146301210131, None, 103.888507512986]"
CCCCCCC#CC#N,"[89.5028636880306, 87.6862251329801, 88.3093415699763, 90.1673957189936, 77.4101377489928, None, None, None, None, 100.164241598008, None, None, 97.2306370230312, None, 97.3567663319981, None, None, None, 98.6632400699812, None, 86.2147165280213, None]"
NNCCCc1ccco1,"[65.5759455180157, 66.6044327690229, 81.3477567240031, 73.6061781910017, 110.026800551005, None, None, None, None, None, 78.6193475920431, None, 76.0227153500357, 88.6594915920197, None, 95.5087523270268, None, 83.9613317090391, None, 118.244030906018, 118.195712713033, 117.846190200024]"
N#CC#CC1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 83.094114271017, None, None, None, None, 97.6303602560207, None, None, None, None, None]"
ONCCCc1ccco1,"[62.9604880059845, 69.954703320018, 84.4181582609914, 74.1037928279938, 110.377578081976, None, None, None, None, None, 71.884293495033, 79.2261487950092, 91.6640046840317, None, 95.4918095840339, None, 83.5001125940264, None, 118.229598199019, 118.108488962004, 117.803519588025]"
C/C=C\[C@H](C)C(C)C,"[100.336806573036, None, None, None, None, 86.927566752005, None, 86.0892147280171, None, None, 105.369428753028, 104.89252191302, None, 99.6415266010438, None, None, 95.0249428880355, None, None, None, None, None, None]"
C/C=C/CCC(C)C,"[101.932561960002, None, 99.3829928930188, 74.3253035050052, 86.4337171690034, 87.8092168969906, None, 86.6037721080378, None, None, 106.236646191015, 106.497062426035, 83.5421556970273, None, 98.0394961240222, None, 95.4183910310409, None, None, None, None, None, None]"
O=C(O)C12CC(CN1)C2,"[None, 111.788845823015, 102.739538533998, None, None, None, None, None, None, None, 111.904934988043, None, None, 108.404689786034, 94.5361133770213, None, 92.1691494290404, None, None]"
C=C1C=CC=CCC1=C,"[None, None, None, None, None, None, None, None, None, 110.826874526018, None, 107.154691858016, 105.428414599022, 107.046132801004, 107.059937999005, 74.2123518850051, None, 110.405188478013, None]"
C=c1ccoc1=C,"[None, None, None, None, None, None, None, 111.277425988022, None, 118.690189805033, 115.622925813001, 113.271649590017, None]"
COC(OC)C(=O)O,"[None, 76.2774840039989, None, None, 86.4895654700051, None, 109.772031897006, None, None, None, None, None, None, None, None]"
C1CCN2COCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.090573699008, None, 99.1414019280224, None, 92.6535863769945, None, 92.6786867370024, None, 96.1174360570238, None, 93.740431964997, None, 92.959810769006, None]"
CCC1=NCCN=C1CC,"[79.097509450013, 92.1471866139889, None, None, None, None, None, None, None, None, 99.7231027710162, None, None, 85.4529206020185, None, 78.2691975699997, None, None, None, None, None, None, None, None]"
C=CC[C@H](O)CC#N,"[None, 102.027315819048, None, None, None, None, None, 109.708025979025, None, 106.369678099036, 87.1465673930228, None, None, 106.471334557029, 93.4480127710219, None]"
COC[C@H](C)NC=O,"[84.6754369510196, 87.0467934619894, None, None, None, 102.253846568012, None, 95.527577597015, None, None, 94.8235124990091, None, None, 101.201513974993, None, None, 110.602853813013, 93.5446491569919]"
C=C=CCN,"[None, None, None, 75.010543333023, None, None, 89.4369752430007, 79.7300385220033, None, 99.4338211219975, None]"
O=C1CCNC[C@@H]1O,"[None, None, None, None, None, None, None, None, 91.7938990470248, None, 92.5393797390331, None, 103.57475301303, 94.5072479630228, None, None, 104.393024749032]"
C=CCC(C)(C)CN,"[None, 98.6117843320041, 72.2331884990082, 86.3320607110104, None, 78.1167128829923, 86.4368547139955, 109.45576736102, None, 104.733762135993, 84.430080931997, None, None, None, None, None, None, None, 90.2684246680239, None, 97.2224794060161, None]"
C[C@@H]1CC(C)(C)CN1,"[None, None, None, 85.0688850939893, None, None, None, None, 100.486153715016, None, None, None, 96.3527519320004, None, None, None, None, None, None, None, 89.3409663660113, None, 91.3828806520281]"
N#CC#Cc1ccco1,"[None, None, None, None, None, None, None, None, None, 119.273773175022, 119.09116805602, 118.233990762044]"
N#C/C(=C\N)c1ccco1,"[None, None, None, 114.208520527041, None, None, None, None, None, None, None, 87.6485745930395, None, 119.286950864025, 118.331254657012, 118.282936464027]"
N#C/C(=C/N)c1ccoc1,"[None, None, None, 110.750318427998, None, None, None, None, None, None, 106.682805089994, 82.8518957970222, None, None, 118.422243461996, 115.964918217994]"
N#CC#Cc1ccoc1,"[None, None, None, None, None, None, None, None, None, 120.066317042019, 118.887855140034, 119.264360540011]"
C#C[C@@H]1CN[C@H](C#C)CN1,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.5481565770143, None, 101.919384271, None, None, None, None, None]"
CCCCn1ccc(N)n1,"[None, 89.8247758050026, None, 81.8529014689762, None, None, None, 110.008602790015, None, None, 98.8571403510267, None, None, 97.9108567790259, None, 98.6601025250604, None, 91.032730630056, None, 117.43015173304, 119.298246026032, 90.2621495780397, None]"
Cn1ccc(=O)cn1,"[86.4450123309749, None, None, None, None, None, None, None, 92.6692741020262, None, None, 109.644647570007, 114.524157554029, 108.488775992036]"
C[C@@H]1C=CCN(N=O)C1,"[None, None, None, None, None, 47.7546899179948, None, None, None, 101.159470872028, None, None, None, 109.029688750026, 109.730616303039, 77.8588066840371, None, 89.1163181440077, None]"
C=C(O)C(C)=O,"[None, None, None, None, None, 112.307795765953, None, 89.0799226220283, 94.9709771140291, None, None]"
O=C1CCc2cn[nH]c2C1,"[None, None, None, None, None, None, None, None, None, None, None, 88.4022129020272, None, 88.5942306560061, None, 115.204377310024, 107.061193017002, 80.1385468810242, None]"
CCNCCn1cccc1,"[82.9058615710286, 82.2501146659721, 83.2045558549879, 74.6164676809835, 82.1101801589687, None, None, None, None, None, 100.39767494599, None, None, 90.7239962020151, None, 92.6648815389659, 90.3380781670264, None, 91.9840342740084, None, 117.737631143013, 117.420111588958, None, None]"
C[C@@H]1NCCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.616924933014, None, None, None, 94.8392002240051, 92.0267048860077, None, 90.6694029190103, None, 117.841797637, 117.332887838, 116.886101429987]"
N#Cc1cccc(N)c1N,"[None, None, None, None, None, None, 107.329139360003, None, 111.154434224012, None, 113.319340274003, 112.342308761009, 111.594318033007, 85.4573131650074, None, 86.1017649080211, None]"
N#CNC(N)=C1C=NN=C1,"[None, None, None, 111.397280207005, None, None, None, None, None, None, None, 90.6474401039944, None, 104.911347183008, None]"
CC(C)(C)OC(=O)C(O)O,"[88.6632566460102, None, None, None, None, None, 87.0254581559362, 84.7839960080309, None, 102.342325337002, None, None, None, None, None, None, None, None, 78.4160346759857, None, None]"
C1CC2(C1)CCOCO2,"[None, None, None, None, None, None, None, None, None, None, 98.9048310350133, None, None, None, None, None, 103.615541097998, None, 94.5568211740047, None, 94.2449492010073, None]"
CC(C)CC(=O)CCC#N,"[88.324401785974, None, 81.3188913099333, 85.7949130070111, None, 84.9502858930034, 77.9234401109809, None, None, None, None, None, 94.9665845510045, None, None, None, None, None, 92.5305946130196, None, 92.272688413993, None]"
OCCCOC[C@@H]1CO1,"[97.160983523993, 89.0993754010149, 88.7561279780254, 87.1233495599744, 83.4612070360176, None, None, None, None, 105.855748228013, 92.2024074060278, None, 99.5637154850262, None, 94.6038843490285, None, 96.1745393760223, None, None, 103.696489759008, None]"
CNC(=O)/C=C/NC(C)=O,"[None, None, None, 102.951636575962, None, 114.332139800014, 88.9908163440036, None, None, 85.6719212430363, None, None, None, None, 109.886238535039, 98.6274720570358, 98.7510913300447, None, None]"
CNC(=O)/C(=C/N)C(C)=O,"[91.3364449860026, None, None, None, None, 110.58214601603, None, None, None, 91.4180211560107, None, None, 101.540368834994, 97.2438147119979, 93.7159591140231, None, 95.4265486480203, None, None]"
CNC(=O)/C(C=O)=C(/C)N,"[None, None, None, 113.867155631011, 110.981241740057, None, None, 104.920132309021, None, 91.4180211560107, None, None, 108.862771356019, None, 94.4746174949268, None, None, 102.937831378032, None]"
CNC(=O)/C=C(\C)NC=O,"[None, None, None, 102.816722141017, None, 101.125585385935, None, 89.4382302609797, None, 91.7148329129747, None, None, 105.905321439031, 109.556168801016, 89.0931003110307, None, None, 100.784847998975, 92.7201023310049]"
CCOC(=O)[C@](C)(O)OO,"[91.2065506230809, None, 103.66323178202, None, None, None, None, None, 47.2865682040352, 101.669008180061, None, None, 96.648308671039, None, 102.566973559077, None, None, 112.061812238075, None]"
C#C[C@](C)(CCCC)OC,"[None, None, None, None, 90.3650610539939, 86.7411965789762, 89.1872266609714, None, 86.0490541519758, 131.148125982005, 101.939464559021, None, None, 99.0202926910071, None, 96.5623399380063, None, 97.0549345030111, None, 99.7362804600186, None, None, 94.9358366100108, None, None]"
N#CC1=CC=CC=CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 108.179414054997]"
CN1CCC=C[C@@H]1C#N,"[82.596499634025, None, None, None, None, None, None, None, None, 93.2522299630168, None, None, 91.4638293130377, None, 85.4253102060168, None, 108.870928973034, 111.386612554032, None]"
CN1CCCC=C1C#N,"[72.5638857420293, None, None, None, None, None, None, None, None, 90.7873746110334, None, None, 88.7925235000048, None, 98.5615836120238, None, 75.517570605027, None, 111.807671093003]"
CC1=CCCN(C)[C@@H]1C#N,"[104.608887844987, None, None, None, None, 83.773079009015, None, None, None, None, 88.6776893530451, None, None, 108.784960240037, 84.4997344310352, None, 92.033607485026, None, 93.3256485160455, None, None, None]"
CC1=C(C)[C@H](C)[C@](C)(O)C1,"[104.86993158897, None, 105.250829552007, None, None, None, None, None, None, None, 85.8325635469874, None, None, 85.7767152460214, None, None, None, 99.6365065290208, None, None, 100.803673268999, None, None, 104.096212991997, 85.644310846999, None]"
CC(=O)O/C=C/C(C)C,"[95.9285558480013, None, 75.654367566967, 105.386371496021, None, 100.793633125024, 73.3790199330045, None, 96.9921836030268, None, None, 110.971829105009, 109.425646929025, 80.8984602800317, None, None, None, None, None, None]"
CCc1c(C)ccnc1C,"[77.4502983249984, None, None, 102.055553724013, None, None, None, None, 98.3846260740069, None, 99.5204173640285, None, None, 90.7886296290303, None, 90.9059738120194, None, None, 111.988393685046, 105.757229315048, 91.1199543810498, None, None]"
CC(=O)N(C#N)NC#N,"[96.3502418960068, None, 72.4044984560394, None, None, None, None, None, 97.3875142730275, None, None, 88.1537193380482]"
CCc1nc[nH]c1CC,"[79.1470826609948, 106.742418444986, None, None, None, None, 109.398664041915, 75.8608180280164, None, 100.274055673016, None, None, 87.300307098027, None, 114.693584984029, 90.6204572169912, 84.7162250360236, None, 99.658469344001, None, None]"
CCN1CCCCCCC1,"[79.2945472759792, 78.258529916991, None, None, None, None, None, None, None, None, 99.8410744630394, None, None, 89.0931003110307, None, 91.3351899680415, None, 93.1455534330365, None, 93.7874951400209, None, 92.9610657870385, None, None, None, None, None, None, None]"
CNC(=O)N1C[C@@H]1C,"[96.1965021909669, 100.132866148016, None, 87.3159948229874, None, None, None, None, 92.649821323004, None, None, 105.894653786022, 104.041619709028, None, None, 98.592959062016, None, None]"
CC(C)=CC1(O)CC1,"[96.7562402189805, None, None, 103.753593078006, 89.6007550919974, None, None, None, 87.8606726350033, None, None, None, None, None, 106.100476738038, 89.8875267050225, None, None, None, None]"
C=C[C@]1(O)C[C@@H]1C,"[None, None, None, None, None, None, None, 108.394022133025, None, 105.078264577015, 88.9795211820321, 104.974725592026, None, None, 95.5671106640222, None, None]"
CCCNCC(N)=O,"[89.521688957983, 81.9802857960113, 82.3636937950063, None, 81.323911381992, 102.305929814951, None, 99.320869502033, None, None, 97.2839752880035, None, 91.5027348710108, None, 92.3260266790011, 83.5892188720155, None, 114.435051276004, None]"
COC(OC)C(=O)C1CC1,"[None, 73.869731971014, None, None, 78.2597849349878, None, 95.832546970994, None, None, None, None, None, None, 78.7542620270235, None, None, None, 105.04375158203, None, None, None, None]"
O[C@@H]1OCC2[C@H]3C1[C@@H]23,"[None, None, None, None, None, None, None, None, None, None, 102.503595150023, None, 91.6069013650332, None, None, None, None, None]"
O[C@H]1C2C3C2C3[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 103.557182761003, None, 112.481615759014, None, None, 112.779055025012, None, 103.594205792016]"
Cc1ccc(O)c(=O)o1,"[108.527054040975, None, None, None, 119.037829790976, None, None, None, None, 84.0096499020241, None, None, 114.660954516005, 113.066454147, 85.3161236400072]"
O=c1cconc1,"[None, None, None, None, None, None, None, 115.38949246502, 109.51224317102, 108.105995502039]"
CCOC(=O)CC[C@@H]1CO1,"[90.2495993980001, 95.4428638819792, 101.801412579012, None, 94.3729610369695, 84.2769687359912, None, None, None, None, 101.473852881019, None, None, 96.1588516509906, None, 93.4938209280132, None, 96.4669585699974, None, None, 102.892650730004, None]"
CN1CCCN=C1CN,"[77.6341584619979, None, None, None, None, None, 85.5608521499957, 80.0036324460081, None, 87.675557480007, None, None, 87.6033939450109, None, 98.6419047639994, None, 83.0464235869948, None, 77.7489926089933, None, 98.0671065200238, None]"
NCC1=NCCN1,"[None, 97.9039541800077, None, None, None, None, None, 98.8791031660069, None, 81.8171334559952, None, 84.3397196360111, None, 89.7218643290127, None, 90.9141314289988]"
NCC1=NCCCN1,"[83.2591491380284, 90.9875499820274, None, None, None, None, None, None, 98.4147465060378, None, 84.3102267130142, None, 83.8615577780413, None, 98.506990329019, None, 89.0755300590394, None, 97.1496883620215]"
COC(=O)/C(=N/O)C(C)=O,"[94.6346322900579, None, None, None, None, 62.1616690490038, 86.2285217260221, None, None, 98.413491487934, None, None, 78.8138753820513, 94.7576240540327, None, None]"
C[C@H](CN)CCC(=O)O,"[None, None, 86.1663983350363, None, 84.6628867710156, 94.4871676750378, None, 110.706392798001, 99.3873854560434, None, None, None, 90.9624496220195, None, 96.7593777640439, None, 93.37020165504, None, 89.2324073090357, None, 110.111514266041]"
N#C[C@H](O)[C@H](O)CO,"[None, None, None, None, None, None, 97.8575185140179, None, 104.036599637041, None, 106.892393096036, 95.4121159410211, None, 103.827639140033]"
NC/C(N)=N\O,"[79.3466305229904, 93.0777824609935, None, None, 63.4806929669909, 107.544374946995, None, 79.607674267009, None, 89.2361723629905, None, 83.3683357040024]"
CC(C)(N)/C=C/C(=O)O,"[60.7202808760403, None, 69.2355780060144, 93.9493924620045, None, 106.265511605013, None, 112.689948746987, None, None, None, None, None, None, 107.098216048015, None, 109.487770320011, 112.068087328023, 112.918362023017]"
N/C(CO)=N/O,"[105.07387201399, 96.4267979939918, 86.4443848219765, None, 64.4495668630059, 87.3831382859962, None, None, None, None, 83.7065630550046]"
CO[C@H](N)c1ccccc1,"[86.5046256860027, None, None, None, None, None, None, None, None, None, 97.5619617750151, None, None, None, 102.578896230047, None, 111.451245981047, 110.894017989027, 111.257345700037, None, None]"
C[C@H](CCO)NC(C)(C)C,"[None, None, 89.9327073530154, 98.4260416679737, None, 80.8545346499999, 80.6675369679727, None, None, 100.152946436001, None, None, None, 98.4574171180015, None, 91.7066752959953, None, 105.079519595011, 94.7243660770097, 99.8498595890172, None, None, None, None, None, None, None, None]"
C=CCC/C=N/O,"[None, 99.6565868169701, 60.8294674419787, 100.040622324999, None, 62.5526071559799, 109.734381356994, None, 105.949247068991, 84.3597999239961, None, 84.0178075190035, None, 103.81634397799, 82.2281518509919]"
C[C@]12CCCN(C1)OC2,"[None, None, None, None, None, None, None, None, None, None, 99.9000603089975, None, None, 97.3222533370139, None, 96.3809898370005, None, 97.9390946839903, None, 98.6456698179899, None, 93.8082029370042, None]"
C[C@@H]1CN2CC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, 100.201264629022, None, None, None, 98.0922068800318, None, 97.9773727330363, None, 99.6973749020455, None, None]"
C=C(C)CCCNO,"[None, 99.1627372340042, 97.6592256699835, 76.9539387060031, 84.5003619399979, 71.3973465109783, 64.4916099659711, 110.418993676014, None, 89.343476402005, None, None, 86.204676384011, None, 97.7420568579884, None, 94.3842561990123, None, 80.2125929430156, 71.8202875770162]"
C=CCCCNO,"[None, 99.7300053699988, 74.7927977099664, 84.389292846993, 70.4165499439934, 63.6269025639784, 109.585034215015, None, 105.860140791002, 83.8289273100166, None, 97.7345267500074, None, 93.0156590700077, None, 79.3202751450212, 71.724278700009]"
CC(=O)O[C@H](C=O)C(C)C,"[96.3307891170202, None, 100.33492404597, None, None, None, None, 89.2386823990198, None, 97.4822681320379, None, None, None, 89.6704085910356, 95.2577487270185, None, None, None, None, None, None]"
CC1=C[C@H](O)C(C)(C)CC1,"[100.653698618021, None, None, None, None, 86.6232248869887, None, None, None, None, 88.6268611240307, None, None, 108.737897065013, None, 102.835547411005, None, None, None, None, None, None, 97.0787798450222, None, 84.9891914510122, None]"
COC1=CCCCC1(C)C,"[61.1814999910173, 100.775435363999, None, None, None, None, None, 75.5357683660167, None, None, 96.6326209460429, None, None, 108.109760555994, 83.2898970790221, None, 96.6633688870009, None, 97.6109074770342, None, None, None, None, None, None, None]"
O=C1OC[C@@H](O)[C@@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 95.5363627230641, None, None, 112.381841828052, None, 112.268262699053, None, 111.091683324027]"
CC[C@H](C#N)C(N)=O,"[91.8560224380106, None, None, None, None, 105.260242187019, None, 100.727117171014, None, None, 98.4956951670118, None, None, 116.522146210014, None]"
C/C(=N\O)c1ccc(C)o1,"[99.5524203230191, None, 63.9676399510099, 118.783061136977, None, None, None, 112.485380812969, None, None, 88.8270364950247, None, None, 87.4264364070296, 118.728467854008, 118.156179646026, 84.4256883690081, None, None]"
CO[C@]1(C)CCCO1,"[84.8442368719858, None, None, None, None, None, None, None, 94.6597326500302, None, None, 101.156333327036, None, None, 98.6067642600168, None, 96.7436900390122, None, 93.3149808630367, None]"
Nc1ccc(CO)c(N)c1,"[105.979995010021, None, None, None, 103.563457850987, 85.8532713440064, None, 108.885361679998, None, None, 93.1261006540142, None, 112.937814802003, 110.51312002599, 85.7855003719992, None, 104.549901998993, 92.6441737420182, None, 112.72320672401]"
C=C(C)CC/C=N/O,"[None, 98.5772713370199, 96.9112349420172, 62.3160362630064, 99.4771192430308, None, 62.5494696110235, 110.673762330048, None, 88.2227453280166, None, None, 86.3860264850168, None, 83.4254390230366, None, 103.523297275017, 82.2777250620451]"
CC(C)(C)OC(CO)CO,"[85.5501844970226, None, None, 86.0408965349964, 88.0966160189784, 84.3560348700056, None, None, None, 102.024178274021, None, None, None, None, None, None, None, None, 96.5504172670008, None, None, None, None, None, None]"
Cc1occc(=O)c1C,"[105.641767658983, None, None, None, None, None, None, 106.969576703055, None, None, None, None, 110.851974886026, 115.481736288037, None, None, None]"
CC[C@H](O)c1cnccn1,"[91.6978901700531, None, None, None, None, None, None, None, None, None, 100.266525565035, None, None, 98.5157754550325, None, None, 105.899673858045, 105.960542231034, 107.801026128024, 107.616538482027]"
CC(C)=CC(=O)/C=N/O,"[99.6860797400027, None, None, 99.7425555500027, None, 91.1544673759984, None, 63.2936952849993, 84.7990562240285, None, None, None, None, None, 107.297763910047, 104.969705520039, 80.3330746710324]"
CC1CCN(C(=N)N)CC1,"[89.1125530899816, None, None, None, 94.6346322900222, None, 101.040244162044, None, None, None, 100.405205054042, None, None, 95.1222067830397, None, None, None, None, 102.026688310014, 105.733383973037, None, None, None, None, None]"
CC(=O)OC1CCNCC1,"[94.2600094170406, None, 101.923776834024, 95.707672680024, None, None, None, None, None, None, 97.3009180310321, None, None, 97.2613849640249, None, None, None, None, 94.9835272940331, None, None, None, None]"
CC1=CC[C@](C)(C=O)OC1,"[103.145536856972, None, None, None, None, None, None, None, None, None, 89.0868252210109, None, None, 107.974846121014, 84.2706936460071, None, 100.174281742018, None, None, 86.8585407620366, 80.3016992210046, None]"
C=C1CO[C@]2(CCCO2)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 84.3535248340476, None, 98.679555304047, None, 97.0210490170253, None, 93.9500199710386, None]"
Nc1ccc(N)c(CO)c1,"[102.87006040599, None, None, None, 105.282832511033, None, 100.426540359952, 84.4313359500295, None, None, 84.7363053240086, None, 111.444970891027, 111.550392403011, 83.2967996780047, None, 80.2389483210203, None, 103.237153171026, 111.316331546031]"
C[C@@H]1CCC[C@@H]1CO,"[None, None, None, None, None, None, None, None, 99.7770685450226, None, None, None, 94.4909327290283, None, 94.0127708710228, None, 94.1570979410151, None, None, 92.8939223240297, None, 102.550658325011]"
C=C(CC)CCC(=O)OC,"[None, 96.3765972739759, 76.901855458992, 96.7035294630065, 72.8199094139893, 93.5810446789714, None, 101.808315177995, 93.1863415179692, 111.028304915009, None, 85.317378658004, None, 99.7751860180274, None, None, 86.5008606320122, None, 91.5843110410189, None, 98.3770959660259, None, None]"
CC(C)CC[C@H](O)CO,"[87.2526164140047, None, 84.8078413500063, 88.5710128230291, None, None, None, 97.660480688016, None, None, None, 94.8994410880314, None, None, None, 96.0791580080491, None, 97.4138696510323, None, None, 104.401182366048, 94.0654816270324, None, 102.964186756037]"
CCNCC(C)(C)O,"[83.2196160709499, 82.2990603679912, 86.0007359589908, 79.3234126900133, 84.0724008020083, None, 99.9132379979998, 100.41399018002, None, None, 90.9178964830249, None, 92.5789128060046, 91.8848878520091, None, None, None, None, None, None, None, 105.580271776996]"
C[C@@H]1C[C@@H]2CC[C@H](O)[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.580280064992, None, None, None, 97.7470769300114, None, None, 96.4198953950093, None, 98.1806856490224, None, None, 108.031949440012, None, 94.1439202520127]"
CC(C)(C=O)n1ccnc1,"[71.3609509889989, None, 73.4555760309896, None, 67.0656518839998, None, None, None, None, None, None, None, None, None, None, None, 89.8398360210359, 117.618404433028, 115.508091666006, 114.56996571102]"
CCOC1=NCC(C)(C)O1,"[90.9298191539948, 72.6090663899866, None, None, None, None, None, None, None, None, 101.501463277021, None, None, 96.6897242649701, None, 89.1031404550054, None, None, None, None, None, None, None]"
C[C@](N)(/C=C/C#N)C(=O)O,"[None, None, None, None, None, None, None, None, 108.378334407994, 101.61064984303, None, None, 101.274305019023, None, 111.181417111015, 103.195737577023, None]"
C[C@]1(N)CCC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.833166191996, None, None, 99.8435844989974, None, 98.8471002070164, None, 91.1092867280054, None, None]"
C[C@]1(C(N)=O)C=CC(=O)N1,"[None, None, 104.086800357021, None, None, None, None, None, None, None, 101.028321491038, None, None, 115.09268070802, None, 115.15166655405, 116.90116164602, 107.164732002026]"
C=CCN1CC=CCC1,"[None, 91.6646321929944, 67.3223030650296, None, None, None, None, None, None, 109.635862444029, None, 107.649796459014, 76.9137781300332, None, 75.9969874810294, None, 109.432549528007, 108.548389347028, 84.9527959290327, None, 91.0578309900283, None]"
CC(=O)C(C(C)=O)=C(C)N,"[None, None, None, None, None, None, None, 93.0727623889706, None, 93.4574254059981, None, None, None, None, None, 92.7715580690176, None, None, None, None]"
CCO/C(=N\C#N)NOC,"[90.1291176699832, 71.4751576269959, 100.567729885024, None, None, None, 85.6311331579966, 47.9391775639927, 57.6053261999861, 101.712933810022, None, None, 94.7551140180391, None, 84.8486294350104, 98.760503965021, None, None]"
CC1=C/C(=C\NN)N=N1,"[109.501575518047, None, None, None, 95.2621412900074, 57.6611745010235, None, None, None, 86.3157454770159, None, None, 117.083766765023, None, 72.1710651080224, 80.9938416480406, None]"
Oc1cnc(C2CC2)nc1,"[None, None, None, None, 112.363644066955, None, None, None, None, None, None, 86.1714184069879, 104.029069528988, 101.653320454994, None, None, None, None, None]"
CNc1cccc(C)c1N,"[67.79230730602, 101.938837049986, None, None, None, None, 103.124829059988, None, 106.726730720026, None, 91.5792909690315, None, None, 82.4647227440366, 110.754083482024, 111.351472050014, 111.424263094044, 90.1636306650031, None, None, 82.5117859190248, None]"
CNc1c(C)cccc1N,"[65.3738876200264, 100.555807214018, None, 100.253975385067, None, None, None, None, None, None, 92.839956550059, None, None, 86.359671107012, 89.9879281450543, None, None, 113.282317243061, 111.01198968105, 111.775668134048, 86.598124527052, None]"
C=C(OC)N(C)N=O,"[None, None, None, 82.5393963149551, 76.7638034789838, 30.4404615899779, None, 112.72320672401, None, 98.9719744979864, None, None, 93.5101361620077, None, None]"
CO[C@@H]1CCCN(N=O)C1,"[85.0895928910084, None, None, None, None, None, 47.3091585279782, None, None, None, 95.6317440910017, None, None, None, 98.8383150810029, None, 98.7247359520043, None, 89.9207846820099, None, 90.9197790099845, None]"
C1CNC2(CC2)C2(C1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8046872290209, None, 94.1715306480143, None, None, None, None, 96.7869881600099, None, None, None, None, None]"
C=C1CCC(=C(C)C)C1,"[None, None, None, None, None, 98.5264431080412, None, None, None, 110.073236217031, None, 82.8506407790254, None, None, None, 85.2339199610363, None, None, None, None, None, 74.2713377310345, None]"
C[C@H](O)C1(CO)CC1,"[None, None, None, 96.503981601011, 94.9615644789815, None, None, None, 100.854501498013, None, None, None, 105.351230992003, 91.2184732940151, None, None, None, None, None, None]"
CC1(C)CN=C(NN)NC1,"[88.3971928299685, None, None, None, None, 84.2713211550055, 65.2182653879913, None, None, None, None, None, None, None, None, None, 85.7183569089904, None, 73.9770360099928, 78.1085552660129, None, 95.6731596850041, 90.5144081960092, None]"
NCCC1=C[C@@H]2O[C@@H]2C=C1,"[86.7480991780301, 68.806361850028, 101.278070073014, None, None, None, None, None, None, None, None, 98.8822407110346, None, 90.0582091530196, None, 86.7669244480182, None, 110.211915706037, None, None, 109.862393193028, 109.861138175031]"
NNC(=O)C1=NNC(=O)C1,"[None, None, None, 104.935192525019, None, None, None, None, None, None, 91.4048434670083, None, 83.1756904410251, 102.203645847996, 78.5816970519955, None]"
CC1=C(O)C(=O)OCC1,"[105.693850905994, None, 118.183162532994, None, None, None, None, None, None, 82.2896477330149, None, None, 89.6390331410078, None, None, 80.781116097007, None]"
CC1(C)CC[C@@H]2O[C@@H]2C1=O,"[74.2713377309988, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7794580519932, None, 95.6122913120151, None, None, None]"
N[C@@H]1CCc2c[nH]cc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.3032992500417, None, None, 97.7928850870384, None, 86.8836411220446, None, 117.721315909018, 93.2076768240223, 117.723198436014, 87.3272899850302, None]"
C1N[C@@H]2C[C@@H]2[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 86.5604739870044, None, 88.7448328160182, None, 104.733134626994, None, None, None, 106.77128385902, None, None]"
O=CC1=CCC2CC1C2,"[None, 99.9163755430276, None, None, None, None, None, None, None, None, 90.4817777280203, 110.106494194018, 80.3424873060086, None, 102.989914625008, None, None, 107.31219661701, None, None]"
N=C1CCCC1,"[None, None, None, None, None, None, 88.9537933129901, 88.1223438879847, None, 96.8961747259839, None, None, None, None, None]"
CCOC(=O)[C@@H]1CN1OC,"[90.2521094339937, 95.6442942710056, 101.360901261055, None, None, None, None, 52.1723532780416, 67.2256666790596, None, 101.495188187072, None, None, 96.0979832780729, None, None, 108.156823731018, None, 96.509001673034, None, None]"
CON1C[C@@H]1C(=O)N(C)C,"[66.3038559580327, 52.0098284469882, None, None, None, None, 93.5390015760419, 90.7779619760215, None, None, 95.9185157040267, None, None, 108.445477871003, None, None, 91.7480908900334, None, None, None, None, None]"
N#Cc1c[nH]c(C#N)c1,"[None, None, None, None, None, None, None, None, None, 120.257707287035, 100.410852635028, 120.676883299047]"
Cn1cc(C#N)cc1C#N,"[88.4153905910296, None, None, None, None, None, None, None, None, None, 94.6522025420492, None, None, 119.820333514034, 120.396386776042]"
C/C=C(/N)C(=O)OC,"[None, None, 102.16976036201, None, None, 100.430932922977, 78.7222590679973, None, None, None, None, 87.1679026990046, None, 98.1524477439867, None, None]"
CC(C)CC[C@H](C)CN,"[86.7782196099897, None, 85.1542263179879, 87.0436559169616, None, None, None, 86.7455891420008, None, None, None, 94.1916109359993, None, None, None, 96.6859592110152, None, 95.7999165030051, None, None, 99.4614315179991, None, None, 90.3142328250152, None, 97.9202694140022, None]"
CCCN/C=C1\C=CC=N1,"[None, 79.3441204869967, 70.7987029249916, 112.145270935007, None, None, None, None, None, None, 100.176791778012, None, None, 97.7207215520066, None, 89.1138081080141, None, 82.9999879210407, 105.977484973991, 114.67915227703, 115.567705021034, 110.368792955998]"
C#Cc1cc(O)ccc1O,"[None, 141.641331479979, None, None, 111.816456218981, None, None, None, 115.851966597994, None, 124.180266046012, 112.961660144015, 83.8709704130175, 111.751822792002, 113.591051670995, 85.7516148860134]"
CCCN1C=CCC1=O,"[90.4384796070226, 81.7970531679745, 82.0323690429868, None, None, None, None, None, None, 99.9408483940371, None, None, 97.4188897230196, None, 93.3218834620193, None, 114.955256237011, 116.479475598015, 73.5697826690222, None]"
C=C/C=C/CC(=O)OCC,"[None, 115.110878468974, None, None, 73.438633287961, None, 101.173276069993, None, 90.2634045960009, 110.224465886005, None, 107.400047877002, 108.062697381006, None, 75.5043929159889, None, 96.1983847179978, None, 101.478872953006, None, None]"
CC1=CC[C@](C)(O)C1(C)C,"[105.735894009031, None, None, None, None, None, None, 73.7774881480329, None, None, 86.8315578750334, None, None, 112.073107400011, 86.0183062110178, None, 100.621068150032, None, None, 104.45828568501, None, None, None, None, None, None]"
COC(=O)n1ccnc1C,"[None, 101.827767957017, None, None, None, None, None, None, 110.477979522043, None, None, None, None, 119.353466818035, 115.897147245987, 89.7921453370136, None, None]"
C#CC[C@H](C)C(=O)O,"[None, 125.515605198029, None, None, None, None, 111.647656298015, 131.705981483024, 89.2593901960389, None, None, 101.780704782029, None, None, 112.240652303016]"
N#CC/C=C/CO,"[None, None, 93.0357393580284, None, 97.7953951230321, 81.2573954280529, 80.1291342460479, None, 108.532074113034, None, 79.9000934610198, None, 103.730375245029]"
CO/C=C/C(=O)CC(C)C,"[67.4139193790123, 102.897043293028, None, None, None, None, 80.4830493220104, 88.159994428068, None, 97.7897475420464, None, None, 107.351729684017, 115.834396346003, None, None, 94.7118158970414, None, None, None, None, None, None]"
CC1(C)OC=CCCO1,"[86.3678287239914, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.364030518014, 109.080516979004, 81.7223795970204, None, 95.8551372950083, None]"
C1=COCOCC1,"[None, None, None, None, None, None, None, 110.099591595, 105.096462338004, 94.3177402450019, None, 93.7887501580177, None, 80.8815175370032, None]"
CC1(C)OCC[C@@H]1C=O,"[82.5030007930113, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.7512284350255, None, 95.8450971510337, None, None, 87.221868473011]"
CC1(C)OO1,"[98.4040788529935, None, None, None, None, None, None, None, None, None, None]"
C=C1Cc2ccccc2O1,"[None, None, None, None, None, None, None, None, None, None, None, 113.547126041035, None, 73.5333871470428, None, 111.439323310041, 111.935682929037, 111.229107795037, 113.68643303904]"
C=CC#CC=O,"[None, 138.511944096997, None, 113.79687462301, None, 111.412967932001, None, None, None]"
COCC(=N)OC,"[84.6258637400377, 80.388295463, 97.8556359870227, None, 104.17590663501, 84.7538755759999, None, None, None, 87.0957391640441, None, 100.219462390011, None, None, None]"
COC1=C(C)C(=O)CO1,"[None, None, None, 112.970445269957, None, None, None, None, None, 98.040751142019, None, None, 90.2163414210127, None, None, None, None]"
COC1=CC(=O)CO1,"[62.7301922029952, 111.12243126495, None, None, None, None, None, None, None, None, None, 120.551381499007, 90.279719830031, None]"
CC/N=C/N(C)C,"[77.4201778930031, 80.4190434039937, None, 92.3297917329916, 82.8613084319628, None, 100.723979626022, None, None, 84.5260898090043, None, None, 90.3970640130201, None, None, None, None, None]"
CC(=O)OC1CNC1,"[95.2928892310368, None, 99.5003370760079, 97.1346281460239, None, None, None, None, 97.2187143520256, None, None, 98.6412772550366, None, None, 93.0144040520109, None, None]"
CONC1CC1,"[55.2496574140124, 50.7196699429639, 78.2346845749799, None, None, None, 95.6894749189986, None, None, 78.4951008100001, 100.887759475001, None, None, None, None]"
CC(C)=C(C)CCO,"[None, None, None, 95.8011715210376, 96.5014715650173, 72.5827110120175, 97.0398742870134, 85.3801295580239, None, None, None, None, None, 85.9913233240146, None, None, 87.2563814680309, None, 92.8719595090138, None, 105.240161899034]"
C/C=C1/C=CC(=O)CC1,"[102.465317101013, None, None, None, None, None, None, None, None, 79.0843317610106, None, None, 106.672137437021, 107.73200013802, 111.954508199025, 89.7400620900024, None, None, None]"
COc1ccncc1C#N,"[78.7680672250243, 105.321738069006, None, None, None, None, None, None, None, None, 98.253476693017, None, None, 112.703753945024, 106.346460266023, 107.649796459014]"
Nc1nccn1CC(=O)O,"[114.847952197996, None, None, None, None, 61.6577793219919, None, None, 112.87882895601, None, 84.1715472240077, None, 115.545742206018, 118.684542224012, None, None, None]"
C=C1CCC=C2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.100846613032, None, 84.7952911700024, None, 82.5023732840129, None, 108.129213335016, 83.838967454027, None, 95.8865127450005, None, 96.7079220260311, None, None]"
C=CC1=C[C@H](C=C)CCC1,"[None, 112.971700287954, None, None, None, None, None, None, None, None, 108.471833249007, None, 106.93882876199, 108.231497302008, None, 105.082029631005, 109.44572721701, None, 97.2300095139971, None, 96.3860099089878, None, 86.7694344840119, None]"
C=Cn1cccc1C(=C)C,"[None, 86.5334911000369, None, None, None, None, 116.851588435003, None, None, None, 111.173259494035, None, 106.978989338031, 117.290844735035, 117.374930941037, 117.770261611037, 110.442839018025, None, 87.5249553200305, None, None]"
C/C=C/C(C)(C)C(C)=O,"[100.577770029034, None, 86.6125572339799, 66.7048342090191, None, 65.8853074549837, 83.7147206720196, None, 86.8911712299899, None, None, 105.270909839992, 106.369678099, None, None, None, None, None, None, 94.447634607995, None, None]"
C=C1CCN2CC[C@@H](O)[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 109.53044093201, None, 84.1953925660188, None, 90.80682739002, None, 91.9696015670092, None, 98.3312878090345, None, None, None, None]"
C[C@H](O)CNCC(C)(C)N,"[None, None, None, 85.0550798959885, 84.5537002050059, 74.7369494090004, 83.1066644509853, None, 87.8456124190057, 101.080404738014, None, None, None, 105.238279372003, 91.7436983270088, None, 92.3078289180113, 90.7390564180128, None, None, None, None, None, None, None, 99.8285242829997, None]"
C[C@@H]1C[C@H](C=O)CCN1C,"[None, None, None, None, None, None, None, None, None, None, 99.6327414750303, None, None, None, 99.2662762190281, None, None, None, 99.1953677020288, None, 90.2709347040175, None, 91.7035377510389, None, None]"
C[C@@H]1CCCC(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 99.2104279179908, None, None, None, 97.8957965629926, None, 96.719844697001, None, 90.1686507370261, None, None, 105.645532713009]"
CC1(C)OCC(=O)CO1,"[86.6621304449974, None, None, None, None, None, None, None, None, 100.362534442007, None, None, None, None, None, 78.0690221990057, None, None, None]"
C[C@@H]1C[C@@H]2CCC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, 100.392027365004, None, None, None, 98.1706455050121, None, None, 97.6636182330081, None, 98.4072163980212, None, 98.510127874011, None, None, 93.1838314820112]"
C[C@@H]1C[C@@H]2CCC[C@@H]2N1C,"[None, None, None, None, None, None, None, None, 80.5075221729843, None, None, 99.9734788620261, None, None, None, 97.5494115950111, None, None, 96.8302862810075, None, 98.121699802993, None, 98.7360311140114, None, None, 91.1550948849968, None, None]"
CC[C@@H]1CCC[C@H](C)C1=O,"[89.5009811610353, None, None, None, None, None, None, None, None, None, 99.711807609009, None, None, 97.4985833660324, None, None, 97.4709729700308, None, 97.5638443020103, None, 97.5098785280039, None, None, 100.718332045, None, None]"
N[C@@H]1CCc2cn[nH]c2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.3522449519894, None, None, 98.0351035609976, None, 88.5195570850163, None, 114.900662954006, 106.463804449012, 87.0380083360115, None]"
N=C(N)CCCO,"[None, 104.30768352507, 96.1877170650604, 86.5360011360305, 87.9573090210804, 97.8211229920742, 96.1356338180849, 103.223347973061, None, 90.1962611330634, None, 97.7313892050867, None, 89.0441546090829, None, 105.24580948002]"
O=C1CCc2[nH]ncc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 89.4677231840123, None, 86.6169497970045, None, 107.159084421004, 115.259598102027, 80.4523013810167, None]"
N[C@@H]1CCc2[nH]ncc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.8423294810362, None, None, 98.2622618190305, None, 86.6131847430497, None, 106.294377019047, 114.940823530047, 89.0918452930339, None]"
N[C@@H]1C=C(C(=O)O)CC1,"[None, None, None, 110.077001271021, None, 110.955513871015, None, None, None, None, None, None, 112.50734362802, 112.103227832006, 84.9207929700065, None, 94.7908820310201, None]"
N#CC1=C[C@H](N)CC1,"[None, None, None, None, None, None, None, None, 112.937814802039, None, 99.6653719430193, None, 97.3391960800425, None, 85.2408225600189, None]"
OCn1cncn1,"[93.3940469970155, 99.1037513880104, None, None, None, None, None, 105.288480092019, None, None, 117.085649292018, 116.612507506036]"
C[C@@H]1CCCCC(=O)N1O,"[None, None, None, None, None, None, None, None, 70.0632623770293, None, 99.6170537500342, None, None, None, 97.6724033590216, None, 96.8804870010235, None, 97.1114103130468, None, 92.4076028490448, None, 81.1400512450281]"
CC(C)=C1CC(=O)OC1=O,"[99.2556085659837, None, None, None, None, None, None, None, None, None, 85.1015155620139, None, None, None, None, None, 81.6822190210148, None]"
Cc1cc(N=O)ccc1N,"[104.859263935997, None, None, 58.1801244439617, None, None, None, None, 109.547383675003, None, 90.5238208310211, None, None, 112.889496609018, 113.136735155001, 112.226219596017, 89.3804994330185, None]"
O=C1NN=C2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 99.3616575870013, 84.1646446250251, None, 96.2561155460304, None, 97.1302355829993, None, None]"
O=C1O[C@H](CO)C[C@@H]1O,"[None, None, None, None, 97.4772480600149, None, None, None, None, None, 94.4827751120133, None, 106.90243324001, 99.815346594033, None, None, 108.169373911022]"
C[C@H](N)CN(C)CCO,"[None, None, None, 79.0510737839875, 77.5820752149867, 80.1724323670099, 80.4102582779802, 95.9153781589989, 100.373829604014, None, None, None, 99.5367325979874, None, 93.781220050001, None, 92.0260773770093, None, None, 90.4980929620147, None, 91.394803322998, None, 104.455775649017]"
CCN(C)CCCN,"[81.0233345709661, 77.4283355099825, 77.3831548620253, 77.9297152010008, 79.9151536769818, 80.4435162550032, 86.9294492790359, 99.3842479110156, None, None, 90.5620988799958, None, 91.4581817320163, None, None, 90.7748244310295, None, 96.7016469360113, None, 90.8438504210335, None, 98.5841739360025, None]"
CCN(C)CCCCN,"[80.9273256940302, 79.9691194509169, 78.0746697800272, 79.3114900189721, 80.9223056220072, 88.4486485679813, 82.6115598500226, 87.5274653560242, 99.3622850959998, None, None, 90.4234193909893, None, 91.2360435460064, None, None, 92.7332800200073, None, 96.4161303410188, None, 97.4785030780118, None, 92.3617946920178, None, 100.41399018002, None]"
COCCN(C)CCCN,"[83.6519697720354, 83.8038269500087, 76.4481664519603, 77.5080291529953, 76.5855909229701, 77.9171650210324, 80.0017499189772, 80.4046106970301, 86.9049764280264, 95.3167345730122, None, None, 92.331046750917, None, 88.9475182230059, None, None, None, None, 90.5922193120268, None, 96.6790566120327, None, 90.8658132360138, None, 98.1041295510017, None]"
CN(CCO)CCCCN,"[78.4561952519913, 83.7278983609507, 80.6443191350313, 97.4709729699951, 80.2320457220021, 82.2551347380307, 88.8904149040074, 83.0884666899956, 88.0501803530243, 91.6006262750134, None, None, 91.3289148780216, None, 91.8710826540082, None, 105.925401727016, 93.8684438010305, None, 95.3161070640138, None, 97.0116363820134, None, 89.8762315430153, None, 98.0915793710334, None]"
CCN(CCN)CCOC,"[83.4881899230209, 76.5410377839755, 78.4298398739865, 74.7030639230146, 87.4132587180272, 77.0179446239842, 78.838975741988, 84.2863813710031, 83.7850016799849, 99.4244084870213, None, None, 92.3040638640208, None, 94.6798129380152, None, 88.5747778770196, None, 101.099857517036, None, 87.5996288910204, None, 92.9434955350116, None, 95.327402226021, None, None]"
C=C[C@](C)(N)CC,"[None, None, None, None, None, 90.4585598950076, 108.759859880029, None, 105.66561300103, 101.444359958022, None, None, 100.824381066018, None, 98.3896461460299, None, 99.5474002510318, None, None]"
CN1C(=O)C(C)(C)C1=O,"[99.6195637860279, None, None, None, 85.2841206809809, None, None, None, None, 93.953785025029, None, None, None, None, None, None, None, None]"
CC1=C(O)C[C@H](C)OC1=O,"[105.867670898983, None, 113.513240555013, None, None, None, None, None, None, None, 87.0524410430108, None, None, 80.3060917840292, 85.3719719410088, None, None, 102.000960441008, None, None]"
C=C(C#N)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 111.342686924, None, 90.1128024359888, None, 98.8119597030337, None, 97.4032019980235, None, None, None, None, None]"
COCOCCN,"[84.4507887289804, 89.1232207429903, 90.0858195490212, 86.7920248079905, 80.7899012230205, 88.656981556026, 95.9053380150243, None, None, 95.9166331770314, None, 94.962819497014, None, 90.5031130340377, None, 100.447248157043, None]"
COC[C@H](CN)OC,"[84.576918037983, 85.877744195016, None, None, 88.0520628800195, None, 84.0931085989917, 95.1937428090374, None, None, 93.06334975403, None, None, 90.406476648032, None, None, None, 94.6095319300143, None, None]"
CC=C=C(CC)C(=O)O,"[79.0416611490113, None, None, None, None, None, None, None, 89.3026883170009, None, None, None, 89.9446300239853, None, 100.906584744989, None, None, None]"
CCOC(=O)N1C[C@@H]1C,"[90.1749258270103, 93.735411892974, 100.914742362004, None, 90.9323291899528, None, None, None, None, 101.534721254008, None, None, 96.1701468129978, None, 104.426910235018, None, None, 99.2982791780187, None, None]"
CCCC(C)(C)C=C(C)C,"[87.9391112599837, 85.329928838008, 69.7714706920169, 71.0967696999881, None, 91.8039391909994, None, 93.1185705460333, None, 99.982891497038, None, None, 95.9241632850481, None, 94.7130709150382, None, None, None, None, None, None, None, 104.407457456032, 86.7091936200213, None, None, None, None, None]"
ON[C@@H]1CCCCO1,"[65.6769744669746, None, None, None, None, None, None, None, 74.5455591640199, 82.5324937160082, None, 99.0591982490159, None, 100.42591285099, None, 98.2603792919996, None, 96.8924096719934, None]"
C1CN[C@H]([C@@H]2CCCN2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 95.7804637239829, None, 90.8407128760058, None, 91.5880760950094, None, None, 95.3750929100076, None, None, None, None, None, None, None, None]"
Cc1cnn2ncccc12,"[110.740278284023, None, None, None, None, None, None, None, None, None, None, 89.0102691229901, None, None, 115.459773473021, 108.998940808996, 113.434174420999, 112.160331151005]"
CC(C)=Cc1ccc(C)o1,"[99.1501870539645, None, None, 123.967540495014, None, None, None, 112.157193606013, None, None, 80.9605836710176, None, None, None, None, None, 101.577391866007, 118.091546219011, 118.188182605017, 83.9086209530295, None, None]"
CCc1cc(C)ncc1C,"[None, None, None, None, 99.686079739967, None, None, None, 103.597970846007, None, 99.6402715830113, None, None, None, None, None, 90.8840109970035, None, None, 105.243926952989, None, None, None]"
CCCCC[C@@H]1C=CCO1,"[89.7049215860198, 87.4810296899988, 87.9221685169908, 89.2951582089843, None, None, None, None, None, None, 100.139141238036, None, None, 96.724864769024, None, 97.3009180310321, None, 97.4546577360363, None, 98.7021456280256, None, None, 114.362887741008, 114.637109174029, 78.4524301980365, None]"
NC1CC(C(=O)O)C1,"[87.9466413680003, None, None, 94.2738146150058, None, 109.698613343978, None, None, 98.9060860530101, None, 89.7952828820057, None, None, 89.9916931990092, 109.179035892005, None, None]"
CCOC(=O)C1CC(N)C1,"[None, 92.2143300769977, 100.159221525985, None, 93.7975352839955, None, None, 89.0730200230457, None, None, None, None, None, 95.9473811180608, None, 91.3232672970359, None, None, 91.060341026022, 98.2415540220471, None, None, None]"
Cc1ccc(O)o1,"[112.996173139034, None, None, None, 118.776158537995, None, None, 84.5518176780107, None, None, 117.892625866014, 119.955247949121, 64.8423874970129]"
COC(=O)C1CC(N)C1,"[91.0823038410022, 100.176164268978, None, 94.3321729520011, None, None, 89.0259568479862, None, None, None, None, None, 91.2667914870001, None, None, None, 98.1668804509859, None, None, None]"
CCC[C@H](C#N)C(C)C,"[89.3372013120208, None, None, None, None, None, 88.9588133849774, None, 99.6860797400027, None, None, 96.9802609320213, None, 98.4938126400166, None, None, 96.1990122270319, None, None, None, None, None, None]"
CCC[C@H](C#N)CC(C)=O,"[89.1213382159951, None, None, None, None, None, 85.4962187230162, 86.4393647499892, None, 99.5266924540127, None, None, 96.8811145099862, None, 99.6735295599987, None, None, 92.0198022869895, None, None, None, None]"
CCCC(=O)CCC=O,"[89.3623016719931, 83.2478539759856, 85.7754602279889, None, 85.8902943749843, 78.6877460729774, 86.027718845994, None, 100.068860229999, None, None, 97.3762191110203, None, 90.2307741280119, None, 92.0561978090046, None, 90.6217122350237, None, 90.83506529502]"
CCCC(=O)[C@H](O)CC,"[89.7576323419937, 82.786634860973, 87.4628319289734, None, None, None, None, 90.8683232719717, None, None, None, 97.8914040000037, None, 89.7413171079993, None, None, 106.402308567025, 97.0442668500023, None, 101.089189864027, None, None]"
O=C1CC[C@@H]2CCCN1C2,"[None, None, None, None, None, None, None, None, None, None, None, 93.0658597900237, None, 95.2263732770264, None, None, 97.0624646110277, None, 97.3404510980393, None, 99.409975780022, None, 97.6686383050311, None]"
C#Cc1c(C)cccc1C,"[None, None, None, 104.719329428993, None, None, None, None, None, None, 127.624035438021, 89.7708100309961, None, None, 111.380337464012, 110.883350336018, None, None, None, None]"
CCN(CC)C(=O)C(N)=O,"[82.6134423770178, None, None, None, 98.5647211569802, None, 82.3147480929872, 105.109012518008, None, 100.991298460025, None, None, 91.4500241150369, None, None, None, None, None, None, 119.120033470054, None]"
CCOc1nc(C)co1,"[90.968724712075, 59.0605195710574, 113.17187565909, None, None, 111.035207514063, None, None, None, 101.6112773521, None, None, None, None, 89.9766329830829, None, None, 120.144755667106]"
C#C/C(C)=C/C=O,"[None, None, 90.5213107949561, None, 96.8284037540123, None, 132.563158777, 86.9194091349899, None, None, 110.238271084006, None]"
CC(C)(C)OC[C@H](O)CO,"[85.5514395150194, None, None, 86.0779195660457, 88.2591408499961, None, None, None, 99.0441380330183, 100.669386343017, None, None, None, None, None, None, None, None, 94.6503200150183, None, None, 106.731750792013, 94.3572733120091, None, 107.509234443012]"
CC[C@](C)(O)CN(C)C,"[88.3331869119875, None, None, None, None, 79.987944721012, 77.0248472230025, None, 98.7994095230298, None, None, 96.0189171440229, None, 99.7406730230432, None, None, 105.533836111041, 91.7794663400255, None, 91.0979915660339, None, None, None, None, None]"
CCC(=O)CC(N)=O,"[84.5718979660313, 85.8921769019439, None, None, 82.6435628090131, 104.132608514048, None, 100.56145479504, None, None, 88.9368505700328, None, 90.2740722490453, None, 116.128698067044, None]"
C=CCC[C@@H]1CC(=O)N1,"[None, 99.1865825759796, 74.832958285972, None, None, None, None, None, None, 109.610134575023, None, 105.886496169007, 84.1753122779982, None, 97.5883171530199, None, None, 100.105255752014, None, 108.863398865017]"
O=c1ccc#ccc1,"[None, None, None, None, None, None, None, None, 109.712418542014, 108.46681317702, None, None]"
OCC1(O)CCCC1,"[97.264522509017, 84.0190625370003, 96.8698193480147, None, None, None, None, None, 102.728870881025, 94.3591558390043, None, 102.210548447014, None, None, None, None, None, None, None, None]"
OCC1(O)CCCCCC1,"[97.6466754900152, 81.8723542479984, 96.2366627670082, None, None, None, None, None, None, None, 102.578896230011, 93.1499459960254, None, 103.815716469028, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(CO)CCC(=O)O1,"[None, None, 98.0620864480008, None, None, None, None, None, None, 102.39189854802, None, None, 93.7642773070081, None, 104.504093842002, 97.5280762890293, None, 92.8851371980162, None]"
CCn1cccc1CN,"[82.9184117509613, 77.4672410679913, None, None, None, None, 101.297522852036, 72.0637610690079, None, 100.586555155012, None, None, 90.2069287860008, None, 117.55502602401, 115.896519737024, 115.676264078009, 82.9215492960247, None, 97.5349788880118, None]"
C/C=C(\C)n1ccnc1,"[101.524681109998, None, 99.4175058879673, 93.4348350820195, None, None, None, None, None, None, None, None, 106.23852871801, 87.0085154130146, None, None, 117.651662410016, 115.406435208013, 114.014620245996]"
CNC(=O)N(C)CC#N,"[92.7163372770144, 95.522557524992, None, 91.7054202779985, 86.6313825039681, 76.2963092740227, None, None, 93.770552397028, None, None, 102.385623458, 92.6473112870103, None, None, 81.9890709220248, None]"
CCc1cc(C)c(C)cn1,"[79.8668354840324, 97.83241815401, None, None, 103.157459528013, None, 104.743802280003, None, None, None, 100.263388020008, None, None, 86.9771399630225, None, 111.495799120006, 90.8582831280328, None, None, 89.7475921980191, None, None, 105.434062180008]"
N#CC/C=C/CN1CC1,"[None, None, 93.2057942970271, None, 96.5246893979944, 65.5997908600268, None, None, None, 79.807849638003, None, 109.055416619032, 108.346331449003, 79.9132711500222, None, 104.969078011005, None, None, None]"
N#Cc1ncc(CCN)[nH]1,"[None, None, None, None, None, 116.547246569986, 74.3428737570322, 91.5447779740117, None, None, 115.963035690999, 86.7537467590158, None, 92.6755491920103, None, 99.5605779399985, None, 99.671019524005]"
C1CNC[C@]2(C1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 98.7981545050329, None, 90.4899353450353, None, 94.914501304029, 91.4638293130377, None, 98.6243345120437, None, 96.8698193480504, None, 95.7654035080209, None, 89.2286422550452, None, 91.5397579020244]"
O=c1cc[nH]c2[nH]ccc12,"[None, None, None, None, None, None, None, None, None, None, None, 114.657816971013, 111.375944901023, 78.8396032510221, 83.3419803259976, 118.394005556996, 119.292598445011]"
Nc1ccnc2[nH]ccc12,"[108.565959599019, None, None, None, None, None, None, None, None, None, None, 94.3246428440201, None, 113.641252391011, 106.455646831997, 96.1004933139953, 117.398148774014, 117.177893114999]"
NC(=O)[C@H](O)[C@H](O)CO,"[106.022665621984, None, None, None, None, None, None, 97.2387946399749, 116.283065280976, None, None, 102.67427759802, None, 106.106124318988, 93.4800157299768, None, 104.101233063984]"
CCCNC(=O)[C@H](C)O,"[90.4077316659932, 81.8434888339643, 99.7776960539854, 101.207789065013, None, None, None, None, 99.9050803810204, None, None, 97.406967052014, None, 91.7650336330263, None, 108.76738998801, None, 101.276815055017, None, None, 103.227740536014]"
CC/C=C(\C)C=C(C)C,"[69.9578408649744, 100.424030323994, None, 85.9116296810018, 108.721581831019, None, 94.686088028035, None, None, None, None, 78.0539619830081, None, 105.28785258302, 87.0392633540084, None, None, 97.8267705730242, 84.6867321130267, None, None, None, None, None]"
C=C(C)CC[C@H](C)C(=C)C,"[None, 98.3049324309941, 96.0427624859983, 76.1331569339709, None, None, None, None, 98.0645964839588, 110.443466526988, None, 88.1217163789863, None, None, 86.3835164489875, None, 96.6897242650057, None, None, 99.7601258019941, None, None, 109.094949686004, None, 88.2108226570111, None, None]"
CC(C)C[C@](C)(O)OO,"[86.7550017770127, None, 87.1289971410315, None, None, None, None, 42.693202324004, None, None, None, 93.5302164500284, None, None, None, 97.8888939640101, None, 101.995940369021, None, None, 103.618678643026, None]"
CC1(C)C[C@@H]2C[C@@H]2C1=O,"[74.972892793011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.4102334140259, None, None, 104.859263936032, None, None]"
ON1CCNNCC1,"[65.0331502330306, None, None, None, None, None, None, None, 67.1591507250491, 94.0560689920205, None, 90.3694536170185, None, 77.1252486630343, None, None, None, None, None]"
O=C1CCC(=O)C2=C1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 88.8502543280375, None, None, None, 89.404972284028, None, None, None]"
C1=CC2=CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 112.474713159996, 113.233999050005, 108.711541687009, 77.515559261012, None, 96.389774963014, None, 97.8581460230163, None, None, 80.9831739949962, None]"
CCOc1cc(=O)[nH]cn1,"[None, 76.333959813999, 106.162600129023, None, None, None, None, None, None, None, 101.555429051027, None, None, None, None, 117.450859530023, 102.428294070035, 106.500827480026]"
C#CC(C)(C)C(=O)OCC,"[None, 109.364151047002, 70.3989796920021, None, 75.2075811589892, None, 98.8439626619529, 92.4872964919863, 89.148948611961, None, None, None, None, None, None, None, 94.9759971860164, None, 101.522171074004, None, None]"
O=C1CNC2=C1CCC2,"[None, None, None, None, None, None, None, None, None, None, 80.6035310499916, None, 85.570892294006, None, None, None, None, None, None]"
C1=CC2=CCCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.476595687027, 113.304907567004, 106.508985097005, 79.6264995369972, None, 96.985908513007, None, 96.8509940780266, None, 97.2431872029995, None, None, 78.8634485929975, None]"
c1c[nH]c(C2CC2)n1,"[None, None, None, 118.228970689985, None, None, None, None, None, 115.534447044011, 119.181529352006, None, None, None, None, None, None]"
C/C=C/C[C@H](C)/C=C/C,"[101.195238884973, None, None, None, None, None, None, 101.256107257962, 86.5755342030021, None, None, 107.019777422999, 106.515260186989, 84.8461193990167, None, None, 100.302921087015, None, None, 106.656449711989, 106.97334175701, 86.722371308988, None, None]"
C=CC(C)(C)/C=C/C(C)C,"[None, 82.0806872360075, 63.6702006849761, None, 82.0204463720169, None, 96.6890967560073, 74.3447562839918, None, 108.618042845995, None, 105.847590610998, None, None, None, None, None, None, 106.419251310018, 105.582154303991, 81.9715006699978, None, None, None, None, None, None]"
COCCOCOC,"[86.4908204880019, 85.2659229200269, 83.0457960779964, 85.1912493490014, 88.5415199000322, 89.0993754010149, 84.7137149999943, 95.4773768770347, None, None, 94.9038336510203, None, 96.8020483760432, None, 95.8563923130408, None, 95.9454985910299, None, None]"
CC(=O)OC1=CC=CCC1,"[95.5407552860173, None, 62.8933445429757, 105.31169792496, None, None, None, None, None, None, 97.079407353985, None, None, 112.587037270997, 109.974089794996, 109.716811105003, 74.8348408130029, None, 76.7242704120123, None]"
C=C(OC(C)=O)C(=O)O,"[None, 105.13034782399, 78.2472347550195, 97.4326949210204, None, 104.323998759028, None, 111.205889961989, 113.710905890013, None, 97.330410954029, None, None, 113.619289576031]"
CC1=CCCC[C@]1(C)CO,"[99.2712962910155, None, None, None, None, None, None, None, 96.2680382170003, None, 87.0078879040162, None, None, 109.761991752996, 82.285255170026, None, 96.6326209460072, None, 97.0856824440048, None, 100.902192182, None, None, 93.1970091710136, None, 103.556555252004]"
C=CC(C)(C)CCCCC,"[None, 95.9247907939752, 72.6674247269819, None, 70.7943103620027, 87.967349164948, 86.6621304449974, 87.4094936639654, 89.1847166250134, 108.671381111003, None, 106.305672181019, None, None, None, None, None, None, 97.3479812060203, None, 96.2856084689916, None, 97.2971529770059, None, 97.0787798450222, None, 100.102118207022, None, None]"
NC[C@@H]1CC[C@H]1C(=O)O,"[89.666016028011, None, None, None, None, None, None, None, None, 99.8718224040331, None, 92.322889134009, None, None, 99.561832958031, None, 100.477368589002, None, None, 114.207893018007]"
CC#C[C@](C)(O)CCCC,"[126.114248784016, None, None, None, None, None, None, 86.5692591129822, None, 90.4729926020425, None, None, 101.509620894036, None, None, 105.297892727031, 98.7077932090114, None, 96.3113363380337, None, 97.076897318027, None, None, None, None]"
Cc1cc(=O)ncn1C,"[104.375454497041, None, None, None, None, None, None, None, None, 89.9358448980432, None, None, 114.136984501043, 102.208665920019, 93.152456032019, None, None]"
CC[C@H](C)CC=C=C(C)C,"[89.1928742420285, None, None, None, None, None, None, None, None, 100.218834881013, None, None, 97.0863099530032, None, None, 100.235777624006, None, None, 86.3960666290271, None, None, 89.7639074320136, None, None, None, None, None]"
CCCC[C@H](NC)C(=O)O,"[89.7651624500104, 86.7267638719769, 88.8897873949733, None, None, 84.4614563819891, None, None, 110.767888679989, 99.3227520289926, None, None, 97.505485965015, None, 96.2121899159986, None, 96.9940661299864, None, None, 94.0002206910188, 93.6456781059865, None, None, None]"
COCCOC(=O)CO,"[88.6419213399927, 85.756007449038, 85.9944608690423, None, 102.76714893, None, 92.490434037014, 92.4841589470298, 95.5827983890182, None, None, 93.1079028930602, None, 99.2788263990321, None, 82.7596519740411, None, 108.301150801046]"
O=C1CC[C@@H](C(=O)CO)N1,"[None, None, None, None, None, None, 82.8788786839897, 90.1673957189936, None, None, 93.9851604750568, None, 95.9373409740505, None, None, 76.8679699730419, None, 105.224474174002, 108.268520333021]"
C=CC[C@H](C=O)CCC,"[None, 98.4172565419602, None, None, None, None, 87.7634087399636, 88.6249785969998, 109.815957527002, None, 105.951129596022, 83.63377201101, None, None, 87.3159948230231, 97.7696672540257, None, 96.453780880995, None, 99.6490567090248, None, None]"
C[C@H]1CON2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.937083340011, None, None, None, 94.0748942620086, None, 92.2011523879953, None, 98.5195405089873, None, 98.3996862900045, None, 98.2346514229932, None, None]"
C=CCOC(=O)N(C)C,"[None, None, 75.8037147089823, 97.9001891259815, None, 98.2151986440423, 91.6338842520364, None, 109.927654129041, None, None, 81.9338501300215, None, 92.5023567080196, None, None, None, None, None]"
O=C=NC[C@@H]1CC=CCC1,"[None, None, 94.1106622750253, None, None, None, None, None, None, None, 91.0496733730489, None, None, 84.1514669360227, None, 108.187571672047, 108.154313695024, 83.6074166330409, None, 97.67303086802, None]"
CC(C)[C@@H]1COCCN1,"[86.8321853840318, None, None, None, None, None, None, None, None, None, None, None, 93.7805925410383, None, None, None, None, 94.5712538810039, None, 95.8212518090226, None, 91.542267938018, None, 92.9685958950195]"
Cc1ccc2n1C(=O)NC2,"[113.283572261058, None, None, None, None, None, None, None, None, None, None, 87.1139369250695, None, None, 117.37367592304, 117.883213231038, 106.900550713051, 78.542791494058, None]"
C#CC=C1CC1,"[None, 134.984716007985, None, None, None, None, 127.497278619984, None, 93.6532082139854, None, None, None]"
CCOC(=O)C=C1CC1,"[None, 94.1401551979865, None, None, 102.949754049002, None, None, None, None, 101.444359958022, None, None, 96.0358598870158, None, None, 96.0471550490586, None, None, None]"
NCC1(O)CC1,"[87.9654666380241, 89.7827327020017, 106.150049949019, None, None, None, 99.8065614680195, None, 92.1202037270213, None, 93.7655323249693, None, None, None, None]"
C#CCC1(O)CC1,"[None, 123.63245068904, 84.5173046829908, 105.745934153005, None, None, None, 131.596167408015, 87.4201613170454, None, 91.9137532660432, None, None, None, None]"
CC1=C([C@H](C)O)CCC1=O,"[108.924267237971, None, None, None, None, None, None, None, None, None, 88.8753546880097, None, None, None, 101.480755480002, None, None, 103.904822747017, 82.2080715630069, None, 91.3471126390114, None]"
C=CC(=O)C(=C)C(C)C,"[None, 93.1342582710293, None, None, None, None, 75.8532879199998, None, 110.114024302035, None, 103.670761890037, 107.557552636033, None, 85.7265145260411, None, None, None, None, None, None]"
C=C[C@H](C#N)N1CCCC1,"[None, None, None, None, None, None, None, None, None, None, 109.926399111009, None, 106.700375341985, None, 90.3023101540097, None, 96.0459000309904, None, None, None, None, None]"
C/C=C/[C@H](C#N)N(C)C,"[102.562580996017, None, None, None, None, None, 81.4475306549652, None, 87.4113761909963, None, None, 106.46443195801, 110.077001271021, None, 92.6567239220222, None, None, None, None, None]"
C[C@H](CN)C(C)(C)O,"[None, None, 88.9663434930297, None, 82.710706272022, None, 98.5766438279858, 98.7178333530217, None, None, None, 91.2542413070318, None, 99.1451669820129, None, None, None, None, None, None, None, 106.133107205991]"
CC(C)CC1=CC=C=CC1,"[87.8794979049915, None, None, 101.165118453014, None, None, None, None, None, None, None, None, None, 94.5938442050182, None, None, None, 67.8462730800265, None, 108.884106662037, 95.1667599220342, 88.9261829170241, 31.3628998200388, None]"
CCOC#C[C@@H]1CC(=O)N1,"[None, 53.8452922719911, 115.823101183995, None, None, None, None, None, None, None, 101.851613299028, None, None, 96.9281776850101, None, None, 100.439090540028, None, 109.645902588004]"
COC(=N)c1cnccn1,"[84.8185090030151, None, None, 110.995046937986, None, None, None, None, None, None, None, None, None, 102.372445768997, 107.808556236005, 107.224345357018, 107.243170627006]"
C1CCC2=C(C1)COC2,"[None, None, None, None, None, None, None, None, None, None, 97.5067409830118, None, None, None, 84.9396182400303, None, None, None, 80.4021006610365, None, None, None]"
CO/C=C/C(O)=C/C(C)=O,"[65.7855335239859, 105.946737032998, None, None, 123.386467161019, None, None, 89.4225425360193, None, 98.2503391480249, None, None, 111.692836946008, 116.011981393018, 96.998458693011, 117.140242575023, 94.3899037800337, None, None]"
C#CC[C@]1(C)CCCC1=O,"[None, 124.442564807992, None, None, None, None, None, None, None, None, 131.595539899017, 87.9893119799996, None, 99.8341718640211, None, None, 97.660480688016, None, 96.5027265830142, None, 89.3654392170208, None]"
CCC[C@](C)(CC)OC,"[88.0093922679846, 87.6661448449951, None, None, None, 89.4746257829949, None, 83.2936621330483, 100.073252793024, None, None, 95.9737364960299, None, 96.1475564890191, None, 99.708670064017, None, None, 97.4163796870259, None, 99.46331404503, None, None, 94.080541842923, None, None]"
C=CC(C)(C)C/C(C)=C/C,"[None, 94.7375437659764, 71.2837673819797, None, None, 96.2172099879859, 96.1444189439914, None, 100.296018487997, 108.673891146997, None, 104.834791084987, None, None, None, None, None, None, None, None, 86.2015388390189, None, None, 105.882731115017, 84.2405732140118, None, None]"
C=C[C@H](CC)CCCCC,"[None, None, None, None, None, 88.1323840319951, 87.4126312089931, 87.3392126559645, 89.1771865169968, 109.423764401994, None, 106.301907126993, None, 97.1277255470057, None, 99.9326907770221, None, None, 97.2695425810043, None, None, None, 97.2344020770217, None, 97.0543069940127, None, None, None, None]"
C=C(CC)CC[C@H](C)CC,"[None, 96.4449957549816, 77.8236661800188, None, 75.6236196260089, None, None, None, 89.2292697639723, 109.492162882999, None, 86.2140890190229, None, 99.797776342006, None, None, 86.1375329210021, None, 96.2416828389955, None, None, None, None, None, 97.0304616520015, None, None, None, None]"
O=C1CNCC(=O)C1,"[None, None, None, None, None, None, None, None, 76.8598123559911, None, 95.4786318949958, None, None, 88.9657159839956, None]"
O=c1ccnc(C2CC2)[nH]1,"[None, None, None, None, None, 112.310933310981, None, None, None, None, None, 115.869536850021, 106.871057790018, None, None, None, None, None, 105.440337269992]"
CC[C@@H](CO)CCO,"[88.3212642409819, None, None, 96.8528766049862, None, 86.3910465570041, 97.0172839629635, 98.9261663409951, None, None, 96.1908546100168, None, None, 92.3542645840011, None, 103.717825065025, 95.776698670028, None, 91.0628510620157, None, 103.555300234007]"
CN(C)CC[C@@H](O)CO,"[81.0057643190105, None, 83.1430599730361, 85.5401443530479, None, None, None, 98.7341485870162, 93.6833286460342, None, None, None, None, None, 92.2833560670374, None, 97.6366353460405, None, None, 109.391133934041, 93.6914862630136, None, 108.109760556065]"
CN(C)CC[C@H]1CO1,"[78.5409089670271, None, 79.1765755839917, 77.9974861730437, None, None, None, None, 91.8108417900177, None, None, None, None, None, 90.337450658028, None, 94.8140998640328, None, None, 102.950381558036, None]"
O=Cc1ccc(N=O)cc1,"[None, 97.4866606949912, None, None, None, 52.4120617160071, None, None, None, None, 90.5401360650156, 111.767510517033, 113.634349792028, None, None]"
C=C(C)C(=C)C/C(C)=C/C,"[None, 90.4422446609774, 106.639506968996, None, None, 85.6330156850275, 99.3164769389727, None, 100.345591699014, 110.418366167015, None, 88.8132312970239, None, None, 110.249566246013, None, 81.9162798780302, None, 87.2871294090246, None, None, 105.744679135008, 85.2703154830158, None, None]"
COc1cccc(NN)n1,"[73.1261338060366, 104.311448579024, None, None, None, None, 86.0628593500123, 61.7054700060142, None, None, 97.0511694490563, None, None, 114.931410895035, 110.179285238048, None, 72.8318320850662, 79.0548388380493, None]"
C=C=C1COC(C)(C)OC1,"[None, None, None, None, None, 86.9614522380265, None, None, None, None, 88.8791197420359, None, 80.6894997830242, None, 101.62884760402, None, None, None, None, None, None, None]"
C=C(CC)CC1CC1,"[None, 96.6646239049978, 77.1421914059916, None, 84.4583188369971, None, None, None, 110.273411588025, None, 85.5583421140377, None, 98.993937313038, None, None, 83.699660456022, None, 104.002086642021, None, None, None, None]"
O=C1C[C@H](CO)N1,"[None, None, None, None, 96.2385452940034, None, None, 99.9213956150149, None, None, 92.7050421150429, None, 105.510618278029, 108.442967835009]"
C=C(C)N1CCCC1,"[None, 97.4766205509808, 93.1455534330008, None, None, None, None, None, 111.566080128042, None, 90.0155385410203, None, None, 89.4187774820289, None, 96.4211504130418, None, None, None, None, None]"
CC1(C)C[C@H](N)C[C@H](N)C1,"[85.294788333954, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.1072670959938, None, None, 99.0767685010072, None, 98.1028745330049, None, None, 99.0742584650136, None, 98.0363585789944, None]"
CC(C)(C)OOCCCO,"[86.8328128930302, None, None, None, 36.2813153619984, 66.0082992190298, 86.7593943400016, 86.6445601930061, 94.6076494029833, 102.054926215014, None, None, None, None, None, None, None, None, 92.772185578016, None, 97.145923308031, None, 90.0224411400029, None, None]"
C/C=C1/NC(=O)CC1=O,"[102.919633616971, None, None, None, None, None, None, None, None, 78.636290335036, None, None, 106.183307926007, 94.9433667180275, 91.7895064840359, None]"
OCCn1ccnn1,"[96.6043830410072, 82.934099475993, None, None, None, None, None, None, 104.689208997034, 94.1596079770088, None, 94.8517504040091, None, 121.558533444032, 117.824227385008]"
CCC#C/C=C/CC,"[75.066391633989, 119.743777415977, None, 137.474671720012, None, None, None, None, None, None, 83.5616084760138, None, 99.3760902940362, None, 78.8590560300443, None, None, None, None]"
CC1(C)CCC[C@@H]2O[C@@H]21,"[84.985426396986, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5811652080301, None, 95.3562676400194, None, 93.9487649530417, None, None, None]"
C/C(=N\N)NN,"[99.9841465150348, None, None, 79.8618154120451, 51.9295072950126, 90.5426461010449, None, None, 80.8903026630167, None, 71.8039723430218, 80.6135711940376, None]"
C[C@@H]1CCCC(=O)N1C,"[None, None, None, None, None, None, None, 92.0536877730109, None, 100.161104053016, None, None, None, 97.2130667710399, None, 96.5479072310428, None, 91.8371971680225, None, 92.3285367150304, None, None]"
C=CC(C)(C)C=C(C)C,"[None, 82.7772222260324, 65.1906549919897, None, 79.7883968590165, None, 96.7876156690439, None, 108.623062918018, None, 106.165110165017, None, None, None, None, None, None, 105.485517918021, 87.7929016630318, None, None, None, None, None]"
O=C[C@]12CC[C@H](N1)OC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 90.7051709319913, 102.049278633957, None, 100.936077667986, None, None, 98.5465233960262]"
N#CC(=O)c1ccncc1,"[None, None, None, None, None, None, None, None, None, None, 113.416604169007, 107.123316408023, None, None]"
C=C(C)CC1(C)CCCC1,"[None, 96.593087879, 95.2521011459614, 69.8003361059797, 82.5312386979757, None, None, None, None, None, 109.899416224006, None, 87.1051517989847, None, None, 87.6586147370141, None, 98.9851521869888, None, None, None, None, None, None, None, None, None, None]"
CCCC=C(CC)CC,"[89.5731446959245, 72.1767126889724, 97.7922575780043, None, 95.0004700369547, 75.4567022319666, None, None, 99.2637661829988, None, None, 96.9187650500338, None, 82.5224535720336, None, 106.164482656019, 84.6999098019935, None, 99.5756381559961, None, None, None, None, None, None, None]"
NCCNc1ccccn1,"[88.3438545650319, None, 81.937615184012, 102.662354927015, None, None, None, None, None, None, 97.8619110770068, None, 91.2617714150128, None, 88.2503557240182, None, 93.304313210028, 111.751822792002, 110.028055569002, 113.609876941019, 105.457907522019]"
CC(=O)O[C@H](C)NC=O,"[94.7538589999709, None, 99.465824080988, None, None, None, 98.9198912510109, None, 97.4239097950069, None, None, None, 102.481004826009, None, None, 110.440328981995, 93.3143533540026]"
CC(=O)CCN(C)N(C)C,"[85.6411733020069, None, 84.4156482249621, 76.3471375030014, 64.7150031699778, 65.1699471949706, 58.92560513597, 63.6978110809778, None, 95.1021264949834, None, None, 90.3801212699916, None, 89.2838630470128, None, 92.8085810999955, None, None, 91.3602903280138, None, None, None, None, None]"
C=C[C@H](C)[C@@H]1CC1(C)C,"[None, None, None, None, None, None, 94.8630455660163, None, None, 109.350345849037, None, 105.628589970016, None, 100.409597617031, None, None, None, 107.096961030019, None, None, None, None, None, None, None]"
N#C[C@H](C=O)C(N)=O,"[None, None, None, None, None, 105.844453066006, None, None, 90.3656885629923, 116.79197508001, None]"
COC(=O)C#CC=C(C)C,"[93.3181184079931, None, None, 117.108239615997, None, 142.788417932008, None, 101.41298450803, None, None, None, None, 100.152946436001, None, None, None, None, None, None]"
Cc1cccc(C)c1CN,"[101.184571232, None, None, None, None, None, None, None, 73.8396115390187, None, 89.6779386990166, None, None, 110.839424706022, 110.962416469997, None, None, None, None, 81.197154563991, None, 98.2459465850003, None]"
CCC(C)(CN)CN,"[87.9422488050471, 84.8567870519898, 86.9382344050137, 78.6243676639947, None, None, None, 99.1627372340399, None, None, 95.520047489034, None, 98.6550824530375, None, None, None, None, None, None, None, None, None, None]"
CC1=CC(C)(C)COC1=O,"[106.685942635022, None, None, 71.12877265905, None, None, None, None, None, None, 89.1533411750213, None, None, 108.389002061038, None, None, None, None, None, None, 95.7202228600279, None]"
C=C1CC[C@H](CO)C1,"[None, None, None, None, None, 95.1002439679881, None, None, 109.835410305989, None, 83.7429585770197, None, 96.577400154004, None, None, 93.4775056940188, None, 103.278568764993, 82.7502393389935, None]"
O[C@@H]1C=CC=CCC1,"[None, None, None, None, None, None, None, None, 102.739538534034, None, 106.888628042045, 104.813455779041, 105.35876110002, 105.686320798049, 77.4502983250341, None, 97.967332589026, None]"
C/C=C1/C=CC(=O)O1,"[106.663352311008, None, None, None, None, None, None, None, 78.1913864540178, None, None, 109.812192473048, 115.995038650025, 118.463659056035]"
C[C@@H]1C(=O)CCCN1C,"[None, None, None, None, None, None, None, 78.9625950149612, None, 100.841323809011, None, None, None, 88.8828847959907, None, 96.9319427390006, None, 91.4186486650091, None, 92.2551181620017, None, None]"
C[C@@H]1N(C)CCC[C@]1(C)O,"[None, None, 80.5006195739661, None, None, None, None, None, None, None, 98.8201173200131, None, None, None, 92.3423419129955, None, None, 91.8171168800018, None, 97.824888046029, None, 98.9951923309992, None, 100.380104693998, None, None, 106.766263786997]"
C[C@@H]1CCN(C)CC1=O,"[None, None, None, None, 82.3166306200182, None, None, None, None, 100.689466631038, None, None, None, 98.9161261970204, None, 91.0703811700323, None, 92.1271063260396, None, None, 74.3384811940076, None]"
CCCCC(=O)NCOC,"[None, 87.8129819509811, None, 87.4860497619504, None, 97.6027498600191, None, 81.2034296540108, None, 99.1577171620169, None, None, 97.0122638910118, None, 97.6535780890334, None, 92.2162126040286, None, 106.254216443006, 91.8560224380106, None, 95.4924370930323, None, None]"
NN(C=O)c1cnccn1,"[75.3004524910044, 70.3048533420257, None, 82.1804611670053, None, None, None, None, None, None, 84.8285491470254, None, 97.026696598011, 107.64352136903, 108.298640765017, 107.112648755015]"
N=NC1=CN(O)C=CN1,"[None, 62.1108408199538, None, None, 33.0546640839766, None, None, None, None, 69.1326665299889, 85.5821874560131, 55.9556050390136, 90.3129778070184, 100.456033282985, 69.0918784449849]"
C#C[C@@H](N)CCCC,"[None, None, None, None, 89.7300219459921, 87.0248306470091, 89.3415938750097, 131.008818984036, None, 100.521921728033, None, 98.82137233801, None, 97.3002905220337, None, 97.1452957990326, None, 100.159849035019, None, None]"
CN1NCNN(C)C1=O,"[66.222279787989, None, None, None, None, None, None, None, None, 89.5875774030307, None, None, 72.4264612710553, 91.0484183550521, None, None, None, None, None]"
C#C[C@@](C)(N)CCCC,"[None, None, None, None, None, 89.7093141490087, 86.5698866219806, 89.584439858003, 130.983091114994, 101.602492226015, None, None, 100.451640719996, None, 98.7034006459868, None, 96.8296587720091, None, 97.3818666920061, None, 100.233267588012, None, None]"
N#CC1(O)C2CCC1CC2,"[None, None, 92.2055449510199, None, None, None, None, None, None, None, None, 102.446491831025, None, None, None, None, None, None, None, None, None, None]"
O[C@@H]1CCN2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 103.234015625998, None, 94.6917356090207, None, 94.5561936650062, None, 94.0968570769889, None, 93.8552661119924, None, 95.3161070640138, None, None, 98.0269459440182, None]"
C1=C[C@@H]2CCCN(C1)C2,"[None, None, None, None, None, None, None, None, None, None, 108.060187345012, 107.150926803989, None, 97.3115856840052, None, 97.4088495790093, None, 95.6537069060175, None, 80.2408308480156, None, 99.6735295599987, None]"
CC[C@H](CO)[C@H](CC)CO,"[87.6743024619745, None, None, 96.9852810040086, None, None, None, None, None, 99.1213216400374, None, None, 96.1826969930374, None, None, 90.855145583005, None, 102.954774121025, None, None, None, None, None, None, None, None, None]"
CCCCC[C@@H]1CCCN1,"[None, 87.5381330089616, 87.4069836279717, 87.9830368899798, None, None, None, None, None, None, 99.9998342399952, None, None, 97.0706222280071, None, 97.3090756480115, None, 96.9219025949903, None, 97.6316152740176, None, None, 96.3220039910067, None, 95.7465782379971, None, 89.191619223996, None, 90.9135039200004]"
C=C(OC)OC(=O)OCC,"[None, 102.039238489983, 55.5427041169503, 102.393781074944, 61.3051192639549, None, 101.882988748949, None, 91.1745476639477, 114.773906136005, None, 96.7926357409599, None, None, 96.7857331419773, None, 101.696618575992, None, None]"
CC(=O)CC[C@@H]1CO1,"[86.1444355199847, None, 84.9094978079637, 82.4722528519819, None, None, None, None, 95.1335019450111, None, None, None, None, 96.9344527749942, None, None, 102.910220981995, None]"
CCOC(=O)NCCCO,"[90.3261554960208, 95.1178142200507, 104.281328147029, None, 106.059061143964, None, None, None, 100.122198495043, 101.538486308034, None, None, 96.2159549700605, None, 110.855112431054, 94.7858619590328, None, 99.5003370760436, None, 97.6686383050311, None, 107.402557913139]"
O=C(O)C[C@@H]1C=C[C@H](O)C1,"[None, 114.209148036004, 97.4923082760482, None, None, None, None, None, None, None, 112.132720755039, 92.3674422730392, None, None, 111.58114034404, 112.930912203021, None, 110.988144339039, 96.0961007510064, None]"
O=C(O)C[C@@H]1C=CC(=O)C1,"[None, 112.617785212027, 95.6530793970548, None, None, None, None, None, None, None, 112.838040871041, 93.2164619500358, None, None, 111.17137696704, 115.157941644034, 91.8905354330305, None]"
C[C@@H]1CN(C)C(=O)CN1,"[None, None, None, 93.4574254060338, None, None, None, None, None, 100.967453118013, None, None, None, 90.3989465400154, None, 92.4000727410281, None, None, 80.4993645560049, None, 93.4580529150322]"
O=Cn1ccccc1=O,"[None, 87.1791978610118, None, None, None, None, None, None, None, 98.1311124380049, 114.192832802009, 114.750060793994, 110.041233258004, 114.69484000199]"
O=Cn1ccc(=O)cc1,"[None, 84.1947650570204, None, None, None, None, None, None, None, 95.6957500090184, 111.575492763019, 114.957138764042, None, None]"
O=COc1cccnc1,"[None, 79.9120161319897, 105.82876534101, None, None, None, None, None, None, None, 112.750817120048, 112.379959301021, 107.000952153047, 106.526555349032]"
CC1=C(C)[C@H](O)C=C[C@@H]1O,"[100.983768352008, None, 100.995691022978, None, None, None, None, None, None, None, 86.9514120940161, None, None, 86.9501570760193, None, None, None, None, 109.822860126021, 109.816585036001, None, None]"
CC1=C[C@@H](O)C=C[C@H]1O,"[103.286098872974, None, None, None, None, None, None, None, None, 88.5885830750204, None, None, 110.248938737015, None, 104.416870091008, 110.305414547015, 109.740028938016, None, 104.074250177017]"
CC1=CC(O)C=C(C)C1O,"[None, None, None, 71.6910207229859, None, None, None, None, 74.7087115040003, None, None, None, None, None, 69.1138412600008, 104.650930948023, None, None, None, None, 71.0189585840062, 103.950630904008]"
CCOC(=O)C(C#N)C#N,"[92.0838082049349, None, 103.377087678029, None, 72.8763852239894, None, None, None, None, 101.854123335022, None, None, 97.1195679300619, None, 82.4214246230389]"
CC[C@H](O)C(C)(C)C=O,"[88.9280654440193, None, None, None, 75.4554472140055, None, 79.3648282839801, None, 98.9054585440117, None, None, 96.5221793620007, None, None, 103.351359809023, None, None, None, None, None, None, 87.9303261340058]"
C=CCCC(=O)CCC=C,"[None, 99.3873854559721, 69.602043261981, 84.9025952089811, None, None, None, None, None, 109.685435655011, None, 105.851983174023, 84.7814859720015, None, 90.3889063960051, None, None, None, None, None, None, None, None]"
CN(CCN)CCCN,"[77.4314730549746, 78.8402307599848, 73.9236977449848, 86.9263117340082, 77.75652271701, 81.4845536859788, 80.2565185729403, None, 92.9573007330124, None, None, 91.1456822500205, None, 87.9905669979964, None, 99.8605272419903, None, 92.3009263190288, None, 96.4211504130061, None, 90.7810995210136, None, 98.2854796520075, None]"
C#C[C@](C)(O)CCO,"[None, None, None, None, None, 90.2295191100151, 96.4870388580181, 131.02513421803, 102.564463523012, None, None, 106.26300156902, 100.370064550024, None, 92.3122214810359, None, 107.056172945015]"
O=CCCn1ccnc1,"[None, 83.9795294700288, 76.3860430610102, 82.7784772440292, None, None, None, None, None, None, 90.4560498590496, None, 92.2319003290247, None, 118.656931828046, 115.427143005032, 115.459773473021]"
CCN(N)C=O,"[None, 67.8086225400502, 78.6965311990622, 81.151346407071, None, 101.612532370061, None, None, None, None, 83.2503640120863, None, 93.501978545064]"
CC(C)[C@H](N)CCC(=O)O,"[87.3762356870137, None, None, None, None, 85.6549785000077, 94.9032061419862, None, 111.318841581989, None, None, None, 95.5131448900157, None, None, None, None, 100.281585781033, None, 95.6580994690064, None, 92.5098868160362, None, 113.425389295021]"
C=C/C=C/CCCC#N,"[None, 115.456008418995, None, None, 71.8805284410068, 84.4928318319812, None, None, 110.393893316006, None, None, None, 107.269526005011, 80.1611372050028, None, 99.0974762979906, None, 92.6008756210205, None]"
C=C(C)C1=CCCCO1,"[None, 100.644913492007, 112.546249185993, None, None, None, None, None, None, 112.744542030028, None, 90.7384289090143, None, None, 110.504334900048, 78.6369178440344, None, 98.5942140800484, None, 94.3453506410392, None]"
C#C[C@H](C)ON,"[None, None, None, None, 57.9655163660398, None, None, 102.10136188104, None, None, 82.7791047530276, None]"
CN(COO)N=O,"[None, 67.8148976299987, 60.0444536829988, 39.8129360139994, 41.1445101119904, None, None, None, None, None, None, 84.2248854890157]"
CCCCN(COO)N=O,"[None, None, None, None, 68.2409762410644, 60.5954065850346, 40.5490040710672, 41.6145143530166, None, 100.400184982055, None, None, 97.1578459790366, None, 97.4552852450704, None, 86.4776427990352, None, None, None, 84.2512408670205]"
CCN(N=O)[C@H](C)OO,"[80.4497913449517, 67.5318910709641, 42.0964412649769, None, None, None, None, 43.0929255569936, 99.2612561470051, None, None, 86.5981245270164, None, None, 102.571366121995, None, None, None]"
COCc1coc(CO)c1,"[85.4930811779884, 74.8505285380346, 105.39703914903, None, None, None, 106.65456718503, 80.0877186520455, None, None, 96.215327461062, None, None, 85.147323719041, None, 118.690817314067, 80.0469305670414, None, 104.479620990992, 118.719682728066]"
CC(=O)Cc1nnc(N)o1,"[None, None, None, None, None, None, None, 119.196589568003, None, None, 94.6352597990206, None, None, None, None, 91.9532863330147, None]"
C=CC(C)(C)[C@@H]1CC(=O)N1,"[None, 95.8476071869917, 73.9054999840307, None, None, None, None, None, None, None, 108.466185668022, None, 106.013252987008, None, None, None, None, None, None, None, None, None, 108.457400542008]"
C=CCCC1=NOC(=O)C1,"[None, 99.7588707839972, 63.3809190359574, 105.677535672, None, None, None, None, None, None, 109.797132257014, None, 106.012625478045, 84.410000644012, None, 85.9103746630049, None, 82.3454960340166, None]"
CCCN(COO)N=O,"[None, None, None, 68.2679591279962, 60.6820028270299, 40.5954397370213, 41.6264370239865, None, None, None, None, 97.2613849640249, None, 86.7788471190595, None, None, None, 84.27571371803]"
CCN(COO)N=O,"[None, None, 68.2114833179962, 60.7347135830039, 40.666975763019, 41.5762363039348, None, None, None, None, 85.9229248430446, None, None, None, 84.3359545820206]"
CCC[C@H](OO)N(C)N=O,"[88.8433517289835, None, None, None, 41.8523402639868, None, 66.876771675013, 41.6804027979215, None, 99.3798553479911, None, None, 95.8745900739949, None, 96.8597792040044, None, None, None, 89.0284668840155, None, None]"
CC(C)(C)N(COO)N=O,"[79.0378960949851, None, None, None, 65.3431396790327, 64.2412338749612, 42.7264603009914, 41.1118796440015, None, 99.6534492720137, None, None, None, None, None, None, None, None, None, None, None]"
O=C1OC[C@@H]2CON=C12,"[None, None, None, None, None, None, None, None, None, None, 96.8484840419973, None, None, 93.5741420800245, None]"
C=CCCOC1CCC1,"[None, 100.388262311013, 72.4063809830346, 85.2301549070102, 89.2380548899858, None, None, None, None, 109.396781515026, None, 106.175777818026, 85.6675286800117, None, 93.8232631530376, None, 94.595099223015, None, None, 99.0962212800294, None, None, None]"
O=C1C=C2CCCN2CC1,"[None, None, None, None, None, None, None, None, None, None, None, 114.921370750989, 87.8255321309851, None, 97.3266459000028, None, 90.5551962810133, None, 87.941621296013, None, 92.5462823380157, None]"
C[C@H](CCN)N1CC1,"[None, None, 81.2856333329103, 85.4598232009297, None, None, None, None, 100.459170827906, None, None, None, 97.9478798098255, None, 89.2556251419057, None, 97.5123885639262, None, 104.576884885925, None, None, None]"
Cc1cccc(ON)c1,"[102.262631693954, None, None, None, None, 72.9403911420062, 39.931535215021, None, None, 90.0531890809966, None, None, 111.929407839017, 110.448486599011, 113.276669662004, 83.8941882459946, None, None]"
C/C(=C\C(O)O)CO,"[96.2479579290153, None, 98.1436626180089, 85.3544016890175, None, 94.5022278909998, 81.9796582870129, 87.9673491650194, None, None, 108.051402219034, 79.3742409190277, None, None, 80.5721556000352, None, 107.712547359034]"
CC(C)(C)N(O)N=O,"[73.7586628780447, None, None, 78.0740422710644, 52.2934625150211, 34.4019259069993, None, 102.229373717038, None, None, None, None, None, None, None, None, 81.1626415690424]"
NCC(=O)NCCO,"[86.5949869820243, 85.7183569089904, None, None, 103.416620745001, 82.4333472939375, 98.8414526259949, 98.9368339940038, None, 85.7378096880126, None, 109.127580154028, 92.7383000919946, None, 91.2460836900167, None, 105.949874578025]"
CCC1=NN(C)C[C@@H]1C,"[71.5981493910421, 102.733890952977, None, None, 73.4493009410054, None, None, None, None, 99.9678312810404, None, None, 79.82541989003, None, 91.7656611420247, None, None, 88.3244017860096, None, None, 100.084547955031, None, None]"
CC(=O)NN=C(N)N,"[89.8906642500502, None, 75.6192270630557, 76.6577544580019, None, 106.416741274024, None, 97.203654136028, None, None, 82.2519971930387, 84.6453165190243, None, None, None]"
CCC[C@@H]1CC=NN1,"[88.5346173009783, None, None, None, None, None, None, None, 100.269663110027, None, None, 96.2567430550288, None, 97.954782409022, None, None, 79.7582764270212, None, 110.422758730004, 87.2300260900261]"
CC1(C)CC[C@]1(C)C(=O)O,"[87.1691577169658, None, None, None, None, None, None, None, 110.429033819988, None, None, None, None, None, None, None, 99.6120336780112, None, 99.6013660250025, None, 99.6007385160041, None, None, 110.540730421992]"
COc1nccnc1C#N,"[80.101523849975, 106.798894255022, None, None, None, None, None, None, None, None, None, None, None, 107.696232125004, 109.549266201998]"
O=COC1CCCCCC1,"[None, 101.057814413999, 95.2458260559772, None, None, None, None, None, None, None, 97.3599038770258, 94.0096333259951, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1OCCCO1,"[88.3789950689788, 85.717729399992, None, None, None, None, None, None, None, 95.3995657610171, None, None, None, None, None, None, None, 100.105255752014, None, None, None]"
C1#CCCCC/C=C\1,"[None, None, None, None, None, None, None, None, 83.4492843650121, None, 96.2416828390312, None, 94.325897862017, None, 80.8388469250039, None, 107.057427963011, 107.836794141006]"
C[C@H](O)C(=O)OO,"[None, None, None, None, 82.9742600520343, None, 102.012255603015, None, None, None, 107.787848439022, None]"
CN(CC#N)CCC#N,"[82.2011689640243, 70.7522672590375, None, None, 82.4753903970454, 75.8413652490299, None, None, 94.3930413250258, None, None, 80.3475073780316, None, 92.9064725040337, None, 91.400450904055, None]"
CNC(=O)C1=CCCCC1,"[94.5806665160515, None, None, 98.611156823077, None, None, None, None, None, None, 92.1045160020609, None, None, 105.899673858045, 105.523795967031, 81.0973806330645, None, 97.3755916020576, None, 97.1879664110319, None, 84.3190118390634, None]"
C=CC(=O)C1CCC1,"[None, 94.2819722319852, None, None, None, None, None, None, 107.870679626991, None, None, None, None, None, 98.6481798540192, None, None, None]"
CCO[C@H](C)n1ncnn1,"[89.1483211029626, 88.5509325349728, None, None, None, None, None, None, None, None, 101.634495185006, None, None, 94.9433667179918, None, None, 102.358013061998, None, None, 119.458260820985]"
NC1(O)CCCC1,"[88.7297726000206, 94.5223081789848, None, None, None, None, None, 100.211304773032, None, 104.202889522013, None, None, None, None, None, None, None, None]"
CCC[C@H](C(C)=O)C(N)=O,"[88.587955566022, 87.5124051399909, None, None, 85.9888132880209, None, None, 102.817349650016, None, 99.8191116480235, None, None, 96.1714018309946, None, 97.9905504220031, None, None, 94.4419870270092, None, None, 115.036832407019, None]"
CC/C=C(/C)C1CC1,"[74.0322568020317, 97.6021223510207, None, 96.7367874399939, 104.832281049029, None, None, None, 99.8096990130472, None, None, 82.2093265810394, None, 106.015763023037, 86.7989274070444, None, None, 93.0037363990378, None, None, None, None]"
CCc1nccc(C)n1,"[81.3791321740309, None, None, None, None, None, 99.6258388760477, None, None, None, None, None, None, None, None, None, 91.9658365130544, None, None]"
NC1=CCCCCC1,"[100.582162592023, None, None, None, None, None, None, None, 85.1504612640331, None, 107.770278187031, 81.8114858750451, None, 97.1164303850342, None, 96.8880171090401, None, 97.2350295860201, None, 87.9196584810328, None]"
CN(N=O)C1CCCC1,"[68.4574668459815, 45.5847637959802, None, 66.3785295289868, None, None, None, None, None, 90.9492719330171, None, None, 83.4323416220192, None, None, None, None, None, None, None, None]"
c1cnn(-n2cnnc2)c1,"[None, None, None, 74.866216262995, None, None, None, None, None, None, None, 119.575605004009, 116.013863920013, 118.784943664008, None, 119.974700728001]"
N#CN=C=Cc1ccco1,"[None, None, None, None, None, None, None, None, None, None, 83.400338662993, 117.986752216026, 117.830502474992, 118.54021515402]"
CCCOc1ccncc1,"[90.6417925230443, 87.7665462849913, 78.0752972889899, 104.335293921, None, None, None, None, None, None, 100.21193228203, None, None, 98.2647718550598, None, 95.4673367330244, None, 111.953880690026, 105.632982533041, None, None]"
O=C(O)CN1CCOC1=O,"[None, 110.841934741945, 86.9319593150296, 87.7301507630118, None, None, None, None, None, None, None, 81.7117119440116, None, 91.2611439060144, None, 95.3932906709973, None]"
C1=NN[C@H](c2ccco2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.562065728045, 88.2058025850237, None, 118.439813714023, 118.296741662028, 117.958514311026, 81.1394237360297, None]"
CNc1cccc(N)n1,"[79.7752191699784, 103.238408189023, None, None, None, None, None, None, None, 90.8884035600281, None, None, 92.9221602290298, 113.804404731027, 109.90380878703, 113.542105969012, None, None]"
C[C@H](C#CC1CC1)C1CC1,"[None, None, None, 132.481582606991, None, None, None, None, None, None, None, 101.438712377036, None, None, None, 97.1465508170295, None, None, None, None, 105.808685053025, None, None, None, None]"
CC(C)=CCC/C(C)=C/O,"[97.6811884849994, None, None, 98.8050571040155, None, 98.441101884007, 99.7450655859964, None, 110.340555050998, 87.2181034190205, None, None, None, None, None, 106.538478020002, None, None, 84.9289505869859, None, 85.3085935319905, None, None, 106.75496862499, 76.4450289070039]"
C1N[C@@H]2N[C@H]12,"[None, None, None, None, None, None, 101.624455040995, None, 91.6571020849956, None, 95.4692192600018, None]"
CO[C@@H]1CN[C@H](C(=O)O)C1,"[83.8690878859866, None, None, None, None, None, None, 110.862642538964, None, None, 93.1982641889747, None, None, None, 92.3806199621129, None, 93.8891515980139, None, None, 96.0076219820157, None]"
C[C@H](CC(=O)O)C(C)(C)C,"[None, None, 94.146430288042, None, 111.510859336004, None, 84.8310591830191, None, None, 99.9571636280316, None, None, None, 91.0923439850125, None, 112.921499568045, 99.3892679830386, None, None, None, None, None, None, None, None]"
N#CC(C#N)=C/C=N/O,"[None, None, None, None, None, 119.525404284029, None, 68.2070907550072, None, 107.94409818002, 81.3534043050245]"
C/C(C=O)=C\C=N\O,"[None, 95.3016743569789, None, None, 115.237635287011, None, 65.85455951399, 85.9248073700042, None, None, 90.5388810470188, None, None, 81.4481581639993]"
C=CCCNC(N)=O,"[None, 100.240170186995, 69.9647434640283, None, 96.0101320180094, 98.915498688022, None, 109.453257325026, None, 104.505348860034, 85.1121832150227, None, 91.3916657780416, None, 102.884493113024, 107.320981743024, None]"
O=C(O)[C@@H]1OCO[C@H]1CO,"[None, 111.159454295999, None, None, None, None, None, None, 99.034725397935, None, 114.280056552968, None, 93.8722088549853, None, None, 96.1230836380096, None, 107.89326995097]"
CCN1CCN(O)CC1,"[81.7305372139998, 86.1425529929895, None, None, None, 65.8413818249876, None, None, None, 99.4212709420292, None, None, 90.8055723719875, None, 91.7725637410073, None, 94.8774782730155, None, 72.0399157269968, None, None, None, None]"
CCOC(=O)C(C)=N,"[None, None, None, None, 93.3080782639828, 93.0821750240181, None, 101.650810419, None, None, 96.1067684040151, None, 91.8497473480264, None, None, 94.4137491220092]"
CCOC(=O)C(=N)CC,"[90.4422446609774, None, None, None, None, None, 90.6035144739983, 80.2012977810084, 101.870438569016, None, None, 96.0873156249929, None, 93.8590311660186, 85.6154454330362, None, 99.822876702014, None, None]"
CN(C)C(=O)N1CC1(C)C,"[90.3525108739899, None, 95.0425131399912, None, 85.5219465919869, None, None, 95.0876937880198, None, None, 91.281224194035, None, None, None, None, None, 104.003341659982, None, None, None, None, None, None, None]"
NC(N)=NCCCCCO,"[102.482259844006, None, None, 87.0103979400099, 82.2381919950022, 91.9451287160353, 92.1678944110079, 89.7896353010199, 99.2179580260074, 101.464440246007, None, None, None, 89.8404635299986, None, 94.836062679013, None, 93.2879979760335, None, 95.956166244003, None, 91.6200790539999, None, None]"
CCNC(=O)C(=O)O,"[86.4199119710026, 105.360643626979, None, None, 91.7280106020128, None, None, None, None, None, None, None, 114.807791621991, None]"
CC(C)CNC(=O)C(=O)O,"[88.6751793169801, None, 83.7266433429895, 106.310064743972, None, None, 91.7851139209756, None, 116.178898787025, None, None, None, 95.8043090660297, None, None, None, 90.9172689740265, None, 114.574358274009, None]"
C[C@H](O)Cn1cncn1,"[None, None, None, 100.407087581001, None, None, None, None, None, 100.963688064023, None, None, None, 104.450128068031, 94.8843808720337, None, 115.128448721037, 116.292477916023]"
C[C@H](O)Cn1cccn1,"[None, None, None, 102.676787633978, None, None, None, None, None, 101.504600822013, None, None, None, 107.345454593998, 96.4198953950093, None, 118.189437623014, 119.445083131982, 115.826866237986]"
O=C1C=C2C=CC=CN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 119.118150943023, 113.716553470999, 110.66685973103, 115.324231529007, 112.590802325024, 81.8736092659953, None]"
COC(=O)N1CC=CCC1,"[90.1008797650189, 98.2873621790028, None, 99.5662255210199, None, None, None, None, None, None, 98.1022470240064, None, None, 77.2112173959956, None, 109.821605107988, 108.379589426026, 85.3343214010326, None, None, None]"
CC(=O)C1=CCCC=C1,"[None, None, 96.1419089080334, None, None, None, None, None, None, 95.016157762022, None, None, 106.394778459044, 70.2069619380232, None, 75.1699306190129, None, 109.245551846016, 108.780567677013]"
C=CNC1CCCCC1,"[None, 99.6804321590169, 72.4408939779832, None, None, None, None, None, None, 110.612266447989, None, 103.69146968702, 84.4005880090001, 88.3413445290025, None, None, None, None, 96.6702714860192, None, None, None, None, None]"
CON1OCCC1(C)C,"[55.811277969057, 46.4720615220228, None, None, None, None, 86.8453630730342, None, None, 102.66423745401, None, None, 94.6534575600104, None, 98.5207955270198, None, None, None, None, None, None, None]"
C=CCC(CC=C)C(C)=O,"[None, None, 66.2241623150199, None, None, None, 82.829932982042, 84.5141671379987, None, None, None, None, None, None, 86.8472456000295, None, None, None, None, None, 95.1912327730437, None, None]"
C/C=N\N1CCCCC1,"[89.7588873599906, None, None, None, None, None, None, None, None, 84.2744586999976, None, None, 95.0694960270301, 91.4412389890234, None, 98.5942140800128, None, 97.7828449430281, None, None, None, None, None]"
CCC[C@H](C)NN(C)C,"[86.2912726260064, 87.6310043409768, None, None, None, 60.4692772759963, 61.9596111510146, None, 99.970341317034, None, None, 94.1357626350333, None, 97.5330963610166, None, None, 100.116550914022, None, None, 77.8054684190291, 93.4034596320274, None, None, None, None, None]"
C#CCN(C)N=C(C)C,"[None, 117.871290559996, None, 67.7866597249986, 56.3070100790181, None, 89.0755300590394, None, 131.620640259025, 80.6694194950393, None, 94.7306411670295, None, None, 87.9704867100471, None, None, None, None, None]"
C=C(C)/C(C)=N\N(C)C,"[None, 84.3026966050333, 93.4373451180132, 84.2004126380061, None, 51.1193931759891, 65.9392732290258, None, 108.611140247012, None, 87.4590668750186, None, None, 83.8979533000207, None, None, 90.2615220690056, None, None, None, None, None]"
C/C=N\N1CCCCCC1,"[87.0455384440282, None, 52.5005404849977, None, None, None, None, None, None, None, 79.6403047350337, None, None, 100.580907574026, 88.8966899939915, None, 93.1882240450357, None, 93.9908080560426, None, None, None, None, None, None, None]"
C/C=N\NC/C=C/C,"[None, None, 62.4133001579749, None, None, None, 101.817100304008, 83.3099773670071, None, None, 99.8686848590053, 85.966850473005, 77.3982150780229, None, 108.105995502004, 106.467569503003, 87.0147905029988, None, None]"
CCN(N=C(C)C)C(C)C,"[79.9389990189929, 64.5656560279982, 53.2667289739894, None, 89.6446807220292, None, 64.2958271580374, 82.0857073079948, None, 99.0824160820286, None, None, 89.0654899150291, None, 85.4579406740415, None, None, None, None, None, 90.9204065190186, None, None, None, None, None, None]"
C/C=N/NC(C)(C)CC,"[None, None, 62.6724613749983, 74.1276381700049, 81.8980821170048, None, None, None, 82.7546319020181, None, None, 99.876214967022, 86.0239537920036, None, None, None, None, None, None, 97.6981312279923, None, 99.5888158449985, None, None]"
C=C(C)/C=N/N(CC)CC,"[None, 91.5033623799736, 103.939963250999, None, 59.0642846249766, 67.4283520859759, 79.7149783059878, None, None, 110.913470768014, None, 90.5395085560172, None, None, 99.7921287610203, 86.6407951390156, None, 99.0999863340199, None, None, None, None, None, None, None]"
Cc1cncc(CC#N)c1,"[104.743174770969, None, None, None, None, 95.3487375320028, None, None, None, None, 90.0644842430037, None, None, 106.480119683007, 105.681928235024, 83.1995357830006, None, 111.54286229503]"
C=C/C=C/CCC(=O)O,"[None, 115.191199620986, None, None, 66.2254173329811, 95.2138230969867, None, 112.251947464987, 110.23262350302, None, 107.137121606024, 108.178786545998, 107.171634601008, 79.5505709480105, None, 92.6837068090254, None, 112.296500604017]"
C=C1C(=O)CC[C@@H]1/C=C\C,"[None, None, None, None, None, None, None, None, 100.400812491017, None, 111.075368090033, None, 89.8749765250185, None, 97.6002398240254, None, None, 107.334786941025, 105.799899927012, 85.9304549510256, None, None]"
CC(C)OC1OCCO1,"[86.1412979750283, None, 90.5426461010093, 92.8663119280281, None, None, None, None, None, None, None, None, 93.7354118930097, None, None, None, 96.4757436959753, None, None, None, None]"
CC(C)O[C@@H]1OC[C@H](C)O1,"[86.0120311210336, None, 90.4585598950076, None, None, None, None, None, None, None, None, None, None, 93.7052914610144, None, None, None, None, 95.1736625210168, None, None, None, None, None]"
COC(=O)[C@]1(C)C=CN=N1,"[92.1942497890127, 99.0466480690119, None, None, None, None, None, None, None, None, 98.6393947280057, None, None, 101.67528327001, None, None, 117.88384074, 116.918731898011]"
COC(=O)n1nccc1C,"[104.854243863974, 101.008868712016, None, 100.385752275055, None, None, None, None, 112.66296586002, None, None, None, None, 114.652169390027, 119.03845730001, 89.6754286630229, None, None]"
CC[C@]1(C)C=C(C)N=N1,"[90.821887605982, None, None, None, None, 110.816834382008, None, None, None, 99.9960691860047, None, None, 98.0068656559976, None, 101.955779793015, None, None, 116.973325181016, 88.3513846730129, None, None]"
COC12CCCC(C1)C2,"[82.2400745219974, 94.1570979410151, None, None, None, None, None, None, None, None, 94.3629208930305, None, None, 96.341456770029, None, 93.1254731450158, None, 96.1142985119961, None, 102.241923897006, None, None, None, None]"
Cc1cc2cccnc2o1,"[112.901419279988, None, None, None, None, None, None, None, None, None, None, 86.9269392430066, None, None, 118.335019711003, 111.280563533014, 112.851846069006, 107.458406213998]"
NN1CCC[C@H](O)C1,"[69.1979274660382, None, None, None, None, None, None, None, 76.9144056390316, None, 89.3409663660113, None, 98.0520463040262, None, 99.7312603880313, None, None, 105.559563980012, 89.7708100310318, None]"
CCOC(=O)[C@H](N)CCN,"[89.7118241850024, None, 99.3503624249942, None, None, None, None, 81.3709745570158, 85.7578899760332, 101.498953241027, None, None, 95.6242139830207, None, None, 100.314216249022, None, 99.2311357150455, None, 88.073398186037, None, 98.3262677370472, None]"
C[C@H](CCO)OC=O,"[None, None, 90.7880021199962, 98.5358557429818, None, 103.896665130002, None, 101.726739007987, None, None, None, 99.31584943001, None, 96.9300602120053, None, 108.30115080101, 100.307313650004]"
C[C@H](O)CCOC=O,"[None, None, None, 92.9516531520266, 97.9823928050237, 104.284465692021, None, 101.471342845025, None, None, None, 107.959158396018, 98.5496609410182, None, 100.644285983045, None, 101.430554760021]"
CC(=O)O[C@H](C)CCO,"[97.2475797660241, None, 103.808186361011, None, None, None, 91.121209399011, 98.8740830940196, 97.2783277070178, None, None, None, 101.664615617037, None, None, 99.3453423530069, None, 94.0052407630061, None, 108.494423573022]"
CC(=O)C[C@@H]1CCC(=O)C1,"[85.7290245619991, None, 83.9387413850247, None, None, None, None, None, None, None, 95.0349830320459, None, None, 90.6047694920308, None, None, 97.7602546190138, None, 90.0569541350227, None, 90.6122996000118, None]"
C/C=C/C#CCO,"[104.025304474998, None, 138.344399193992, None, 115.450360838009, None, 82.7803597710245, None, None, 107.781573349038, None, 78.5747944530486, None, None]"
CC[C@]1(C)OCC[C@@H]1C=O,"[90.0770344230077, None, None, None, None, None, None, None, None, None, 99.4545289190165, None, None, 97.6811884850351, None, 100.141023765031, None, None, None, None, 95.8846302180409, None, None, None]"
CN(C)C(N1CC1)N1CC1,"[83.1461975180282, None, 77.9347352729881, 74.8222906329989, None, None, None, None, None, None, None, 90.6606177930324, None, None, None, None, None, 93.9713552769847, None, None, None, None, None, None, None, None]"
COC(=O)C[C@H](C=O)OC,"[94.3403305690162, 102.026688310014, None, 93.030719286041, None, None, None, None, 82.6391702460242, 98.1260923660176, None, None, 93.2861154490383, None, None, 87.110171871079, 95.1033815130158, None, None]"
OC(O)CC(O)O,"[100.62985327601, None, 94.9785072220101, None, None, None, None, 93.7341568750485, None, 101.645162838015, None, None, None, None]"
N#CC[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, 93.3783592720194, None, None, 102.72071326401, None, 98.6149218770318, None, 98.9035760170164, None, 95.6643745590263, None]"
C=C1CCOC1,"[None, None, None, None, None, None, 109.880590954018, None, 84.6854770950299, None, 93.46683804101, None, 79.2989398390038, None]"
C[C@H](C#N)[C@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, None, 102.108264480022, None, None, None, None, 100.008619366044, None, 99.5593229219303, None, 98.9129886520283, None, 95.1924877910406, None]"
CCc1nc(C(=O)O)co1,"[79.6553649509956, 113.016880935947, None, None, 113.266629517958, None, 112.810430474968, None, None, None, 101.31823064902, None, None, 86.6797006970244, None, 113.596699251981, 121.099824365013]"
CC[C@H](O)c1ccc[nH]1,"[90.8965611769718, None, None, None, None, None, None, None, None, 100.437208012997, None, None, 97.9428597380165, None, None, 103.881604914004, 117.573223785, 117.55126097002, 117.810422187007, 91.7185979670009]"
C=CCOCC#CC,"[None, 97.0549345030468, None, 72.4214411989966, 119.149526393015, None, 127.978578023017, 109.665355367026, None, 106.520280259012, None, None, 82.7834973160165, None, 90.4773851650314, None, None]"
CC[C@H](N)CC#N,"[90.1504529760007, None, None, None, None, None, 99.1470495090438, None, None, 97.4716004790292, None, None, 99.5668530300183, None, 92.3774824170138, None]"
C#CCCOCC=C,"[None, 125.486112274997, 76.0986439390224, 86.7844947000095, 71.8711158059949, None, None, 131.680253614017, 89.5455343000299, None, 94.8228849900463, None, 79.9364889830349, None, 107.236895537022, 109.71241854205, None]"
C#CCCOCCC,"[None, 125.517487724989, 75.9787897200039, 87.7546236140214, 86.8892887029946, None, 90.274699758008, 131.630052894037, 89.4972161070092, None, 94.709305861012, None, 94.0799143340316, None, 98.1022470240064, None, 100.019287019017, None, None]"
COC[C@H](C)C(N)=O,"[84.6704168789966, 87.5657434050346, None, None, None, 102.967324301029, None, 96.0678628460063, None, None, 93.8791114540036, None, None, 102.093204264025, None, None, 115.30854380401, None]"
C[C@H](O)CNCN=O,"[None, None, None, 84.8442368719858, 50.1216538659756, 31.0328300859804, None, 98.2352789319916, None, None, None, None, 109.586289233012, None, 93.5176662699887, 62.0292646500171, None]"
NC(N)=NN1CCOCC1,"[107.210540159017, None, None, 65.5251172890013, None, None, None, None, None, None, 86.6018895810069, None, None, None, 94.1627455220008, None, 95.1272268549913, None, None, None, None, None]"
CC(C)[C@]1(C)CC=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.053808302034, None, None, None, 99.2625111650376, None, None, 83.5346255890106, None, 107.523667150011, 108.136743443033, None, None, 97.2820927610083, None]"
O=C1O[C@@H]2CCCN1C2,"[None, None, None, None, None, None, None, None, None, None, None, 94.3158577180423, None, 92.127733835038, None, 95.025570397034, None, 95.8388220610139, None]"
Nc1ccc2c(c1)CC=C2,"[105.276557421013, None, None, None, None, None, None, None, None, None, None, 89.47086072904, None, 111.819593764044, 111.106116031027, 111.713544743027, 78.5616167640462, None, 114.273153954021, 113.894138518015]"
Cc1ccn(O)c1C,"[108.143018532981, None, None, None, 50.9807136870182, None, 112.378704282988, None, 89.2179746020364, None, None, 117.314062568048, 119.184039388035, None, 85.5771673840258, None, None]"
C[C@H](CO)[C@@H]1CC(=O)N1,"[None, None, 95.5978586049802, None, None, None, None, None, None, 100.342454154022, None, None, None, 93.8822489989956, None, 103.507609550021, None, 99.6578418350026, None, 107.087548395007]"
NCCCCCNC(=O)O,"[86.8152426410389, 81.5297343340074, 87.827414658016, None, None, None, 107.996808935994, None, 111.904307479009, 96.4744886780141, None, 90.5922193120268, None, 92.9729884580441, None, 92.1534617040087, None, 93.4247949380092, None, 89.1470660850371, None, 108.906696986015, 121.099824365013]"
Nc1[nH][nH]c(=O)c1N=O,"[124.697333462026, None, None, None, None, None, 67.6429601639691, None, None, 80.8708498839944, None, 73.5955105380286, 85.1856017680157]"
CN1CC=C(C(N)=O)CC1,"[81.4820436500208, None, None, None, 98.8351775360108, None, None, None, None, None, 91.8045667000335, None, None, 70.8903192390457, None, 107.906447640079, 110.262116426053, None, 86.1864786230569, None, 91.252986289035, None]"
O=C1CCCNC(=O)N1,"[None, None, None, None, None, None, None, None, None, 92.351127039009, None, 97.1107828040128, None, 91.9463837339965, None, 108.930542327991, 113.794364587017]"
CNC(=O)[C@]1(C)CC=C1C,"[98.3727034029657, 98.8414526259949, None, None, None, None, None, None, 105.043751581959, None, 92.3316742599868, None, None, 107.926527927993, 99.7425555500027, None, None, None, None, 109.952126980015, 86.9558046570051, None, None]"
C#CC[C@H](C(=C)C)C(C)=O,"[None, 124.631445016979, None, None, None, 100.058192577026, None, 87.1114268889688, None, 131.528396436008, 88.7598930320159, None, None, 110.239526102003, None, 88.2221178190182, None, None, 94.4570472430069, None, None]"
C=CCc1c(C)coc1C,"[None, None, None, None, 110.093944013978, None, None, None, 111.257973209036, None, 109.051651565042, None, 105.057556780031, 77.6799666190249, None, 89.7827327020374, None, None, 117.11953477804, 85.3324388740373, None, None]"
C=CC[C@H](C(=C)C)C(C)=O,"[None, 99.4055832169974, None, None, None, 99.6503117270216, None, 85.3989548279764, None, 109.563698908997, None, 105.550778853999, 85.0444122430154, None, None, 110.288471804022, None, 87.9987246150115, None, None, 94.5831765520095, None, None]"
CC(C)N1CCC(=O)C1=O,"[79.4840549939644, None, 96.9250401399823, None, None, None, None, None, None, None, None, None, None, 89.751984761008, None, None, None, None, None, 89.4564280220051, None]"
C=Cc1cccc(CN)c1,"[None, 114.105609051016, None, None, None, None, 93.872208855021, 76.0089101520349, None, None, 108.904186950022, None, None, 110.466684360036, 110.902803115041, 110.484254612027, 78.6469579880091, None, 99.3139669030147, None, 109.20539127001]"
CC[C@H](C)CCCC=O,"[88.8402141839914, None, None, None, 87.5745285310124, None, 84.9032227180152, None, 99.2054078460391, None, None, 96.6194432570405, None, None, None, None, None, 96.8742119110393, None, 97.4490101550149, None, 88.5051243780171, None, 88.6475689210141]"
C#CC/C=C/CCC(C)=O,"[None, 109.851725539983, 89.0435270999418, None, 100.154828963032, 69.7877859260114, 84.0987561799774, 85.8281709840341, None, 131.512708711012, 77.0166896060231, None, None, 106.54726314598, 84.6076659790124, None, 90.4058491390336, None, 95.0494157390094, None, None]"
CC(=O)COC1=CCCC1,"[86.7411965790118, None, 81.1482088619362, 54.4414258219485, 105.275929912015, None, None, None, None, None, 94.3710785100099, None, None, 85.3694619050152, None, 118.372042742016, 84.9201654610081, None, 95.391408144002, None, 86.5811817839878, None]"
C[C@]12CO[C@]13CCC[C@@H]3O2,"[None, None, None, None, None, None, None, None, None, None, None, None, 100.400184982019, None, None, 95.9323209020275, None, 96.7116870800216, None, 96.8585241860076, None, 97.2883678510281, None, None]"
C#Cc1oc(=O)[nH]c1O,"[None, 140.630414480999, None, None, None, None, None, None, None, 121.950099060007, 75.6217370990137, 64.4658820970004]"
CCNC(=O)N(C)N,"[None, 95.6267240189786, 96.9921836029912, None, 78.1022801760288, 75.0350161839969, 72.0712911770246, None, None, None, None, None, None, 92.8506242029964, None, None, 79.8567953400221, None]"
COC(=O)C1(C)CCC1,"[91.9947019270172, 99.6465466730311, None, 91.9432461890757, 82.5318662070811, None, None, None, None, None, None, None, 100.087685500059, None, None, None, None, 98.545268378065, None, None, None]"
NCCCn1cccn1,"[89.2399374170167, 84.7551305939967, 85.8331910559858, 101.563586668006, None, None, None, None, None, 98.1970008830169, None, 91.2310234740191, None, 99.442606248011, None, 93.6990163709946, None, 120.412074501002, 118.901032829, 115.186807057997]"
COC(OC)(OC)C(N)=O,"[None, 83.5898463809782, None, None, None, None, 83.2189885619871, 104.787100400965, None, 97.2337745681303, None, None, None, None, None, None, None, None, 119.877436833032, None]"
C#Cc1ccccc1CC,"[None, 139.002028625973, None, None, None, None, None, 103.028820182981, 78.5867171238758, None, 128.484977785987, 112.079382489995, 111.535332187013, 111.054032784015, 111.045875167, 86.7982998980103, None, 100.670013852015, None, None]"
CN1COCC1(C)C,"[75.6349147879804, None, None, None, None, 81.5617372929266, None, None, 90.6650103560214, None, None, 89.5706346600378, None, 93.9594326060148, None, None, None, None, None, None, None]"
CCCCO[C@H](C)OC,"[88.9581858760146, 88.4549236580011, 85.1128107240211, 83.6149467410219, None, None, None, 82.5506914769979, 100.281585781033, None, None, 96.851621587025, None, 98.0432611780127, None, 92.8443491130122, None, None, 102.248198987026, None, None, 94.8247675170416, None, None]"
C=C1CO[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 109.349090831004, None, 79.8837782270253, None, None, 97.0549345030111, None, 97.7175840070145, None, 97.8223780099996, None, 96.7851056330146, None, None]"
C[C@H](CN)CCO,"[None, None, 90.9317016810258, None, 89.2512325790238, 98.5659761750127, 99.6170537500342, None, None, None, 91.5152850510148, None, 100.026189618036, None, 96.8848795640481, None, 91.1940004430412, None, 107.161594457034]"
CC(=O)OCCCCN,"[94.1458027789723, None, 103.08341346595, 95.0669859910007, 89.0692549690196, 89.6886063519897, 81.8014457309991, 87.5657434049989, 97.2500898020177, None, None, 97.2657775270138, None, 97.7295066780201, None, 95.9913067480212, None, 90.332430586005, None, 99.3378122450259, None]"
CC(=O)NCCCCO,"[92.1704044470373, None, 100.360024405978, 102.530578036991, 85.9473976940185, 93.6657583940072, 90.0092634510005, 99.8492320800188, 97.4107321060402, None, None, 108.805040528022, 94.0422637940197, None, 99.5047296390325, None, 99.5800307190207, None, 91.4130010840234, None, 106.621936717041]"
O=c1cnc(O)c[nH]1,"[None, None, None, None, 114.916978187929, None, None, None, 107.699369669996, 81.99095344902, 113.90606118902, 84.3503872890199]"
C=CC/C(=N/O)C(C)=O,"[None, 87.1829629149666, None, None, 59.2619499600126, 87.7031678760086, None, None, 110.169872603001, None, 106.837172303997, 77.6586313130075, None, 77.5538373100223, 93.7291368030255, None, None]"
CCn1cc(O)cn1,"[83.6601273890505, 86.8874061759994, None, None, 113.146147790013, None, None, None, 100.917879907032, None, None, 90.3537658920224, None, 117.807284642015, 79.2437190470362, 115.092053199022]"
CC[C@H](C)n1cc(O)cn1,"[90.9549195140028, None, None, None, None, None, 113.156815443021, None, None, None, 100.913487344043, None, None, 97.9284270310173, None, None, 100.997573550044, None, None, 118.528919992013, 79.2299138490354, 115.018634646029]"
COc1cnn(C(C)C)c1,"[60.9731670030439, 103.539612509011, None, None, None, 86.1243552319641, 82.5174335000106, None, None, None, 96.2881185050209, None, None, 115.16170669806, 89.5398867190441, None, None, None, None, None, None, 119.328366458027]"
CC(C)n1cc(O)cn1,"[82.2181117069815, None, 86.5987520360148, None, None, 113.112262303991, None, None, None, None, None, None, 89.3378288210192, None, None, None, 118.490014434004, 79.1200997740273, 114.994789304018]"
CCC(CC)CCC=O,"[None, 84.6308838119894, None, None, 85.1303809760124, 80.5163072990335, 83.5835712909941, None, None, None, None, None, None, 94.7488389280192, None, None, None, None, None, 95.8645499300202, None, 87.1622551180189, None, 89.0027390150092]"
C[C@H](O)[C@H](O)[C@H](N)CCO,"[None, None, None, None, None, None, None, 86.9620797470249, 95.3525025860289, 100.101490698024, None, None, None, None, None, 104.14766873001, None, None, None, 94.7281311310359, None, 92.1390289970095, None, None]"
O=CNC[C@H](O)CO,"[None, 100.174281742018, None, None, None, None, 98.5728787739953, 95.2979093030241, 110.050645893016, 93.1693987750119, None, None, 106.532202930018, 93.3093332820153, None, 104.497191243019]"
O=C1CC2(CCCC2)CN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.993043882003]"
C=C[C@@H]1C[C@@H]1OC,"[None, None, None, None, None, None, None, 109.929536656001, None, 106.884235479021, None, 107.235640519025, None, None, 95.7829737600122, None, None]"
C=CCC(=C)C1CC1,"[None, 87.8939306119907, 82.4967257029915, None, 106.170757745967, None, None, None, 109.640255007018, None, 106.086044031003, 76.5240950410183, None, 109.891258606991, None, 94.5342308499904, None, None, None, None]"
C=C(/C=C/C)C(C)(C)C,"[None, 107.950373270004, None, 99.6892172849947, 89.8053230259803, 75.2069536500265, None, None, None, None, 98.0394961240222, 106.529065385026, 82.5218260629995, None, None, 99.8818625480077, None, None, None, None, None, None, None, None]"
O=C(O)c1nn[nH]n1,"[None, None, 108.268520333057, None, None, None, None, None, 112.573859582066, 117.543730862039]"
N#Cc1cnc(N)cc1N,"[None, None, None, None, None, 109.71618359604, None, None, 113.075239273049, None, 106.656449712025, 99.7231027710162, None, 113.902923644028, 103.780575965045, None]"
CC(=O)Cc1ncccn1,"[None, None, 73.9613482849611, 94.0949745499936, None, None, None, None, None, None, 94.9320715560203, None, None, 87.6623797910046, None, 105.426532071991, 114.051643277009, None]"
O=C1COC=C1O,"[None, None, None, None, None, 117.061176441009, None, 82.9303344220382, None, 114.761355956037, 83.9795294700288]"
CO[C@]1(C)OCCO[C@@H]1C,"[83.915523552012, None, None, None, None, None, None, None, None, None, 94.8724582010282, None, None, 101.095464954011, None, None, 96.3904024720124, None, 95.2834765960249, None, None, 101.601864717017, None, None]"
C/C(CCCC(=O)O)=N\O,"[None, 97.6466754899439, 76.4500489790269, 85.8940594290105, 95.8513722409822, None, None, None, 63.7147538240063, 89.9847906000266, None, None, 85.776087737023, None, 97.5650993200071, None, 92.7552428350232, None, 112.291480531994, None]"
N#CCCCNCCC#N,"[None, None, 83.587963853983, 83.9236811690271, None, 83.9136410250168, 75.5414159469668, None, None, 92.1314988890285, None, 98.8991834540275, None, 89.8166181880232, None, 93.3149808630011, 91.7474633809993, None, 92.0110171610116, None]"
CNCC#CCNC,"[81.8265460911141, None, 114.950863674093, None, None, None, None, 91.5240701770996, None, None, 93.0652322810966, 78.1562459501066, None, None, None, None, None, None, None]"
CO[C@]1(C)C(=O)OC1(C)C,"[81.9464003100255, None, None, None, None, None, None, 91.9714840939688, None, None, 95.3010468480162, None, None, 99.7544782210083, None, None, None, None, None, None, None, None]"
C=C(C=C(C)C)OC,"[None, 112.644140590032, None, None, None, None, 65.7146250070222, 111.664599040936, None, 104.647165894033, 86.1871061320553, None, None, None, None, None, 97.2281269870375, None, None]"
COC=C=C(C)C,"[65.6914071740095, None, None, None, None, None, 99.1012413520168, None, None, None, 89.5869498939966, None, None, None, None, None]"
COC(C)=C=C(C)C,"[64.8769004920328, None, None, None, None, None, None, 100.666876307023, None, None, 91.1902353890151, None, None, 89.6208353800181, None, None, None, None, None]"
C=C[C@](C)(O)C#N,"[None, None, None, None, None, None, 110.438446455036, None, 108.264127770032, 103.385872804043, None, None, 108.262245243037]"
CC(C)/N=C/NO,"[None, None, 82.8506407789897, None, 79.8668354839968, 60.7190258579721, None, None, None, 83.6237318669997, None, None, None, 104.179671689, 78.16001100399, 72.1095692259993]"
C=C1CC(=O)N(O)C1=O,"[None, None, None, None, None, None, None, None, None, 111.284956096039, None, 87.181080388007, None, 85.2866307170103]"
C=C(CC(=O)NO)C(=O)O,"[None, None, 79.0811942160185, None, 82.7169813619705, 80.4855593580398, 105.242671934956, None, None, 111.164474367986, None, 89.9251772450344, None, 86.658365391007, 80.6273763919671, 113.764244154986]"
CN1O[C@](C)(O)CC1=O,"[75.19314845199, None, None, None, None, None, None, None, None, 91.8233919700216, None, None, 102.132109822034, None, None, 106.115536954035, 97.9861578590142, None]"
CO[C@]1(C)CC(=O)N(C)O1,"[86.1802035330014, None, None, None, None, None, None, 73.8414940659783, None, None, 95.616683875004, None, None, 101.538486307963, None, None, 97.916504359976, None, 91.83594214999, None, None]"
C[C@@H]1C=CC(=O)N1C#N,"[None, None, None, None, None, None, None, None, None, 102.112657043011, None, None, None, 114.482741960027, 117.518002993032]"
CCCC[C@H](C)CC#N,"[88.3413445290382, 86.8748559959954, 88.5063793960139, None, None, None, None, None, 100.178674305007, None, None, 96.0578227020317, None, 96.3715772020242, None, 97.9284270310173, None, None, 100.80932085002, None, None, 92.5004741810243, None]"
CNCC#CCN(C)C,"[None, 70.3958421469743, 114.841677107976, None, 114.867404977018, None, 79.7808667509641, None, None, None, None, 93.1455534330008, 78.1280080449995, None, 78.3771291180126, None, 91.6552195580182, None, None, None, None, None]"
CCC(=O)N1CC1(C)C,"[85.436605368024, 87.9391112599837, None, 86.5046256859671, None, None, 95.1253443280317, None, None, 100.237032642038, None, None, 90.5501762090259, None, 103.928668089028, None, None, None, None, None, None, None]"
C#Cc1cccc(C#C)n1,"[None, 131.623777803981, None, None, None, None, None, None, None, None, None, 113.329380418014, 111.086035743006, None, None]"
C/N=C(\N)C(C)C,"[None, None, 97.8443408250155, None, None, None, 87.5425255720219, None, None, None, None, 87.8581625990454, None, None, None, None, None, None]"
CC1=CCCN(N=O)C1,"[102.97108935502, None, None, None, None, 47.2376225019805, None, None, None, 88.9199078270043, None, None, 109.154563040996, 85.2138396730157, None, 88.3633073440184, None, 79.3102350010109, None]"
C[C@@H]1CN(N=O)CCO1,"[None, None, None, 45.8683978639775, None, None, None, None, None, 101.78823489001, None, None, None, 90.5219383039902, None, 90.3154878430121, None, 95.8607848759941, None]"
O=C(/C=N/O)c1ccco1,"[None, 91.3075795719685, None, 64.6108366759911, 104.425655217021, None, None, None, None, None, 102.090066719033, 78.5264762600279, 119.516619158016, 118.799376371007, 117.838032583009]"
CCC1(CC)C[C@@H]1C(N)=O,"[None, 94.3622933839607, None, None, None, None, None, 100.451013211033, None, None, None, None, None, None, None, None, None, None, None, None, 108.375824372036, None, None, 111.813946183023, None]"
C=CC[C@@H]1CCC1=C,"[None, 98.7830942889996, None, None, None, None, None, None, 109.574366562006, None, 106.597463865996, 83.6594998800164, None, None, 100.004854312018, None, 86.4450123310106, None, 109.664100348993, None]"
C[C@H](O)CN(CCO)N=O,"[None, None, None, 69.0146948380371, 68.2648215830755, 76.988451701023, 94.9477592810521, 40.5891646470371, None, 101.57676435708, None, None, None, None, 86.6269899410148, None, 86.1638882990426, None, 88.0181773940694, None, None]"
CC(C)(C)C1=NOC(=O)C1,"[72.8707376430037, None, None, 101.956407302049, None, None, None, None, None, None, 100.802418251038, None, None, None, None, None, None, None, None, 83.2271461790379, None]"
COC1(OC)CC=C(C)O1,"[None, 92.1791895730151, None, None, None, None, None, 109.273162241982, None, None, None, None, None, None, None, None, 84.0654982030257, None, 116.85472598003, 88.3174991869914, None, None]"
C[C@H](O)[C@@H]1O[C@@H]1[C@H](C)O,"[None, None, None, None, None, None, None, None, None, 101.825257921024, None, None, None, 105.395784131033, None, None, None, 101.680303342033, None, None, 105.399549185024]"
N#Cc1ccnc(C#N)n1,"[None, None, None, None, None, None, None, None, None, None, 115.938562839989, 107.682426927003]"
CNC(=O)NCCN,"[91.2021580600206, 95.8996904340029, None, 95.654334415016, None, None, 88.5151645219561, 93.2221095310215, None, None, 100.478623607035, None, 90.1642581740372, None, 88.5214396120115, None, 98.1367600190263, None]"
NC[C@@H]1CN2CCC1CC2,"[86.4795253259948, None, None, None, None, None, None, None, None, None, None, 98.4040788529935, None, 89.9515326230036, None, None, 97.2249894420098, None, None, None, None, None, 99.1075164420009, None, None, None, None]"
CN1CCN[C@H](C(=O)O)C1,"[83.1336473379886, None, None, None, None, None, None, 111.003204555001, None, None, 91.6012537840118, None, None, 91.656474576015, None, 91.2837342300287, None, 93.1066478750277, None, None, 95.829409426002, None]"
CC(C)Nc1cnco1,"[None, None, 65.4931143299394, 110.952376325987, None, None, None, None, None, None, None, None, None, None, None, None, 80.482421813012, 117.691822986021, 117.29272726203]"
O/C=C/CO,"[111.365277247979, None, 99.0817885729945, 81.2373151399966, 83.9970997220201, 107.942215652989, 109.630214863008, 82.8675835220183, None, 104.868676571009]"
O=Nc1c[nH][nH]c1=O,"[None, None, None, None, None, None, None, None, 116.551011624048, 60.5389307750345, 82.9378645300192]"
C=CCON1C[C@@H]1C(N)=O,"[None, 96.6721540130144, 54.4621336190032, 52.9209715149706, None, None, None, 104.386122150014, None, None, 109.778934496025, None, 107.39314527802, 81.1833493660258, None, 108.112898101022, None, None, 114.553022968027, None]"
Cc1ccccc1CON,"[102.831154847981, None, None, None, None, None, None, 45.4184739110076, 57.4741768189962, None, 90.1303726880157, None, None, 110.817461891006, 110.941708673014, 111.329509235033, 110.841307233018, 82.4841755229875, None, 82.6303851200107, None]"
C=C1C[C@@H]2CC=C[C@H]12,"[None, None, None, None, None, None, None, None, None, 109.184055964028, None, 87.4088661550383, None, None, 84.6208436680148, None, 111.817711237014, 112.164096205031, None]"
CC[C@H](C(=O)O)C(=O)OC,"[90.4968379440179, None, None, None, 111.207144980021, None, None, 101.064089504019, 94.1614905039684, 100.420265270004, None, None, 97.8700686940219, None, None, 111.652676370038, 98.6783002859788, None, None]"
CN(C)CC(C)(C)N,"[76.7738436229941, None, 79.7018006170211, 71.8391128470401, 78.1964065260408, None, 84.7601506660197, 91.101129111026, None, None, None, None, None, 93.6701509570318, None, None, None, None, None, None, None, 99.4237809780228, None]"
N#C[C@@H]1CN1CCO,"[None, None, None, None, 83.2691892820031, 84.7344227970134, 96.8026758850059, None, None, 105.216944066021, None, 95.3035568840098, None, 92.9039624680044, None, 106.065963743018]"
C=CCN1C[C@@H]1C#N,"[None, 96.2975311399972, 67.6636679609881, None, None, None, None, None, 109.562443891, None, 107.062448034999, 81.6037803959988, None, 105.008611078012, None, None]"
N#C[C@@H]1CN1/C=C/C=O,"[None, None, None, None, 91.5240701769926, None, 97.885756419018, None, None, None, 99.6559593080074, None, 102.630351968024, 112.686183693032, None]"
C=C(C)CN1C[C@@H]1C#N,"[None, 100.520039201002, 94.381746162983, 69.9798036799903, None, None, None, None, None, 110.30102198399, None, 88.9763836370044, None, None, 83.0106555740137, None, 105.629844988013, None, None]"
CC#CCN1C[C@@H]1C#N,"[127.41256490502, None, 118.485621870979, 68.101669242988, None, None, None, None, None, 90.8965611770075, None, None, 83.387788482989, None, 105.435317198005, None, None]"
C=CCN1[C@H](C)[C@@H]1C#N,"[None, 96.0678628460063, 67.9918551679799, None, None, None, None, None, None, 109.53671602203, None, 106.965811649029, 81.2762206980054, None, None, 99.1451669820129, None, None, None]"
Cc1ncc(C)c(CN)n1,"[101.795764998027, None, None, None, 106.027685694043, None, 91.3640553820043, 78.423564784038, None, None, 91.9877993280346, None, None, 105.157330711029, 90.2201064750389, None, None, 73.0389100550428, None, None, None]"
N#C[C@@H]1CN1C1CC1,"[None, None, None, None, 90.1479429399714, None, None, None, None, None, 105.248319516013, None, 101.605629771007, None, None, None, None]"
Cc1ccc(CN)c(=O)[nH]1,"[106.015135514039, None, None, None, 100.068860230035, 73.048322690019, None, None, None, None, 87.2086907840086, None, None, 114.551767950031, 110.339300033037, 74.1590136200327, None, 97.9968255120229, None, None]"
C/C=C/CN1C[C@@H]1C#N,"[101.896793946986, None, 97.2162043159963, 67.7144961900025, None, None, None, None, None, 87.3730981420216, None, None, 106.189583016027, 108.864026374016, 82.0147987910312, None, 104.889384368028, None, None]"
C#CCCN1C[C@@H]1C#N,"[None, 124.580616788, 75.332455449995, 82.3624387770095, None, None, None, None, None, 131.877291440019, 88.8358216210382, None, 94.3760985820329, None, 105.137250423008, None, None]"
COCCN1C[C@@H]1C#N,"[87.7176005830079, 86.9984752690043, 84.3296794920008, 83.4775222700121, None, None, None, None, None, 97.5136435820301, None, None, 94.1043871850055, None, 94.909481232006, None, 104.89628696701, None, None]"
C#CCN1C[C@@H]1C#N,"[None, 118.129196758987, 67.878276039017, None, None, None, None, None, 132.071819230027, 83.4605795270192, None, 105.24957453401, None, None]"
Cc1cncnc1CN,"[None, None, None, None, None, None, 92.008507125018, 78.4643528690064, None, 90.4736201110052, None, None, 105.629217479015, 107.042367747014, 72.8079867430194, None, 100.798025688013, None]"
N#C[C@@H]1COC(=O)N1,"[None, None, None, None, None, None, None, None, None, 96.2793333790074, None, 108.828258360999]"
N#CCCN1C[C@@H]1C#N,"[None, None, 78.7090813789949, 81.5071440100644, None, None, None, None, None, 92.8267788610209, None, 95.1943703180358, None, 105.426532072027, None, None]"
N[C@@H]1C=CC2(C1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 99.6327414749946, None, None, 111.630086046024, None, 97.6686383049954, None, None, None, None, None]"
COc1noc(C)c1CO,"[71.4933553879143, 108.934934890908, None, None, None, 112.504206082885, None, 108.339428849914, None, None, 98.5314631797788, None, None, 89.6967639688977, None, None, None, None, 109.997935136935]"
COc1nccc(C)c1N,"[63.8408831330089, 104.786472892002, None, None, None, None, 104.694856578019, None, 109.123187591004, None, 97.3140957200345, None, None, 107.796633565, 112.705008962985, 90.0149110319862, None, None, 89.0454096270084, None]"
O=c1[nH]ccc2cn[nH]c12,"[None, None, None, None, None, None, None, None, None, None, None, 96.0314673240269, 112.865023758045, 115.322349002011, 116.074104784039, 104.005851696011]"
CO[C@@H]1C(=O)C=CN=C1C,"[88.3375794749764, None, None, None, None, None, None, None, 99.6270938940089, None, 96.2667831990035, None, None, None, 112.844943470024, 106.92690609102, 86.4374822230296, None, None]"
C[C@H](O)CC1CCCCC1,"[None, None, None, 87.4665969830352, None, None, None, None, None, None, 100.813085904046, None, None, None, 103.949375886047, 97.6504405440414, None, 93.8414609140273, None, None, None, None, 97.4828956410363, None, None, None, None, None]"
NO[C@@H]1C=CCCC1,"[57.0619034060027, None, None, None, None, None, None, None, 82.0637444930146, None, None, 108.840808541003, 107.772788223024, 83.2102034360093, None, 97.8763437840061, None, 98.1995109190105, None]"
NO[C@@H]1C=CCC1,"[56.6496299930092, None, None, None, None, None, None, 82.0838247809995, None, None, 113.188818402012, 111.69973954499, 84.3453672169969, None, 96.4274255029902, None]"
O=C1C=COCC1=O,"[None, None, None, None, None, None, None, None, 114.593811053032, 108.884734171035, 78.7266516310219, None]"
CC(=O)Oc1cnc[nH]1,"[98.5716237560341, None, 63.8979864519717, 111.553529948003, None, None, None, None, None, 96.7913807230344, None, None, 116.73800930604, 115.420867915012, 90.1422953590213]"
O=c1nccc2nc[nH]n12,"[None, None, None, None, None, None, None, None, None, None, None, 104.052914871035, 118.329372130017, 116.847195872014, 79.8762481190087]"
CCCCOCOC,"[88.9387330969924, 88.3055765159858, 86.2235016539991, 85.3223987299913, 90.3625510179646, 88.9148877550169, 84.1301316300052, 100.233895097011, None, None, 96.7882431780067, None, None, None, 93.7259992579978, None, 95.7214778780248, None, 95.8507447320194, None, None]"
Cc1c#cc(C)c(C)c1C,"[89.8617988360161, None, None, None, None, None, 98.3262677369759, None, None, None, 89.0008564880139, None, None, None, None, None, 89.0742750410069, None, None, None, None, None]"
N#C[C@@H]1N=CNC1=O,"[None, None, None, None, None, None, None, None, None, 110.430288838021, 107.164732002026]"
N#C/C=C/O,"[None, None, None, 115.13284128399, 107.62406858999, 108.633103061993, 85.178071659999]"
CCOCC(=O)CC,"[87.6699098990213, 85.038764661994, 78.4681179229969, 79.6992905810274, None, 83.2296562149959, 83.4097512980049, 101.335800901011, None, None, 93.6839561550326, None, 81.8786293380182, None, 88.3200092230207, None, 100.317981303012, None, None]"
CC(=O)COCC(C)=O,"[84.2738311909991, None, 78.5854621060216, 77.1572516219892, None, None, None, None, 95.6493143430286, None, None, 79.5461783850216, None, None, None, None, None, None]"
C=C1C(C)=C(C)C(C)=C1C,"[None, None, 108.024419331996, None, 107.027935040015, None, None, None, None, None, 109.906946332022, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC(=O)/C(C#N)=N/O,"[83.3175074750237, 102.604624098982, None, None, None, None, None, None, 67.4848278960116, None, None, None, None, None, 111.119293720029, 83.2654242280126]"
C=CCOC(=O)NC(C)C,"[None, 98.0313385070071, 78.4298398739865, 100.490546278005, None, 104.235519989966, 97.6096524590017, 83.8879131559747, None, 109.903808786995, None, 107.346082102996, 81.704181835995, None, 108.413474912012, 93.0922151679928, None, None, None, None, None, None]"
N#C[C@H](O)[C@H](O)C#N,"[None, None, None, None, None, None, None, None, 110.262743935016, None, 110.223210868009]"
CC(=O)OCCCN,"[93.8157330449852, None, 99.1953677019931, 93.6569732679937, 88.0338651189941, 81.6552361340115, 86.0910972550124, 97.2136942800026, None, None, 96.0277022700007, None, 98.2277488240106, None, 89.7883802830231, None, 97.824888046029, None]"
C=CC1CCC(O)CC1,"[None, 98.4247866500125, None, None, None, 96.8622892399981, None, None, None, 109.624567282022, None, 106.057806126038, 82.9635923990255, None, None, None, None, 92.4270556280313, None, None, None, None, None]"
C[C@H](O)C1CCC(O)CC1,"[None, None, None, None, None, None, 96.600617986981, None, None, None, 100.13537618401, None, None, None, None, 94.9697220959966, None, None, None, None, 92.2783359950145, None, None, None, None, None]"
COC(=O)C1(N=C=O)CC1,"[95.1441695979842, 100.887131965967, None, None, None, None, None, None, None, None, 98.8916533458682, None, None, None, None, None, None]"
Cc1cn(O)cc(C)c1=N,"[106.44811672398, None, None, 41.499052696987, None, None, None, None, None, None, 88.9381055880297, None, None, 113.370796012016, 66.9652504440036, None, None, None, None, 92.7025320790136]"
OC[C@@H]1CCC[C@H](O)C1,"[94.4683424049784, None, None, None, None, None, None, None, None, 102.437706705011, 92.7834807399875, None, None, 96.2906285410146, None, 96.5046091100094, None, 98.3595257139989, None, None, 102.916496072015, 96.2492129470122, None]"
NC1=NC[C@H](C(=O)O)N1,"[110.337417506041, None, None, None, None, None, 109.339678196028, None, None, 96.3427117880258, None, 85.8501337990144, None, None, None, 90.8582831280328]"
CCN1CC(=O)N=C1N,"[None, 83.5365081159702, None, None, None, None, None, 115.869536850021, None, 99.9841465150348, None, None, 89.8799965970415, None, 84.283243826011, None, 106.663352311043, None]"
CN1C(N)=NC[C@@H]1C(=O)O,"[76.2316758469719, None, 112.248809919995, None, None, None, None, None, 109.241159282991, None, 90.3117227889859, None, None, 95.6518243789866, None, 86.7368040159873, None, None, None]"
C[C@@H]1CNCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 110.402678441984, None, 101.95138722999, None, None, None, 89.9672203479996, None, 95.0243153790015, 89.5022361789965, None, 98.6500623810145, None, None, 111.949488127002]"
C[C@]12CCC[C@H](C1)C(=O)O2,"[None, None, None, None, None, None, None, None, None, None, None, 101.752466876993, None, None, 98.4423569020038, None, 96.0571951929976, None, 97.7194665340098, None, None, 101.237909497008, None]"
CONC(C)(C)C(=O)OC,"[56.4732999638836, 56.9037711378669, 60.6600400119427, 73.0589903428851, None, 87.1522149739015, None, 101.768154601882, None, 95.5664831549167, None, None, 82.8462482159294, None, None, None, None, None, None, 98.4825174779024, None, None]"
C=C=C1CCOC1=O,"[None, None, None, None, None, None, None, None, 87.8079618790294, None, 90.7616467420271, None, 95.1234618010365, None]"
C#CC#CCCCC,"[None, 162.059219322008, None, None, 75.2910398560282, 89.5800472950141, 89.4445053509996, None, 84.9126353530271, None, 98.5233055630491, None, 97.1672586140485, None, 99.9697138080356, None, None]"
CC(=O)CCN=C=O,"[None, None, 84.827921638027, 76.9382509810428, 92.8361914960685, None, None, 94.9634470060481, None, None, None, None, 91.0829313500363, None]"
O=C1NCC[C@@H]1CO,"[None, None, None, None, None, None, 98.7247359520043, None, 109.676023020035, 92.388777579021, None, 97.100115151004, None, None, 96.7399249850217, None, 105.60286210101]"
C=C1CCNC1=O,"[None, None, None, None, None, None, None, 110.485509630024, None, 82.3668313399984, None, None, None, 108.075875070008]"
CNCCc1cnc(C)[nH]1,"[82.7157263440093, 86.2511120500007, 71.19717114002, 113.445469583042, None, None, None, 108.973212940061, None, None, 92.7928933750708, None, None, 93.0865675870427, 92.0700030070411, None, 85.3707169230477, None, 115.350586907011, 89.0309769200449, None, None, 94.1445477610468]"
CC/N=C(\NC#N)NCC,"[78.5383989310335, 83.8458700529739, None, 87.1239770689728, None, None, None, 83.9701168349812, None, 101.028321491038, None, None, 85.7936579890143, None, 88.1311290140339, 97.2632674910201, 91.7116953680183, None, 100.703271829038, None, None]"
CN1CCOC1=N,"[82.3944417360001, None, None, None, None, None, None, 89.3397113480145, None, None, None, None, 91.567368298026, None, 99.5153972920055]"
O=c1c(=O)c2ncccc12,"[None, None, None, None, None, None, None, None, None, None, None, 107.071233161012, 112.647278135024, 111.345196960029]"
C/C=C(C)/C=C/C=O,"[102.516145329991, None, 100.226992497992, 115.233870232985, None, 98.9035760169808, None, 79.5562185289963, None, None, 106.47258957499, 90.0161660500187, None, None, 107.843696739988, 111.02391235202, None]"
COC(=O)C1=C(N)OCC1,"[None, None, None, 122.985488910032, None, 119.840413801983, None, None, None, None, 97.5148985999912, None, None, 92.5657351170022, None, None, None, 84.5386399890083, None]"
COC(OC)C(=O)/C=N/O,"[None, 71.1482254379296, None, None, 78.9211794209944, None, 92.2984162830351, None, 65.1573970150736, None, None, None, 77.6617688580352, None, None, None, 103.911097837036, 81.0823204170312]"
CCC(CC)=NN,"[74.0855950670041, 90.3236454599915, None, None, None, 62.700699280034, 99.6314864570335, None, None, 82.3988342990246, None, None, None, None, None, None, 87.1170744700259, None]"
CC(=O)O[C@@H]1O[C@@H]1C(C)C,"[95.8237618450162, None, None, None, None, None, None, 86.2140890190229, None, None, 97.1597285059962, None, None, None, None, 92.7452026910128, None, None, None, None, None, None]"
CNC(=O)CC(=O)OC,"[101.092954918053, 103.171264726014, None, 85.068885094025, 91.3508776930375, None, None, 93.5791621519761, 92.4879240010203, None, None, 110.292864367047, 91.6891050440397, None, 98.7303835330613, None, None]"
CN1CCc2occc2C1,"[81.6922591649894, None, None, None, None, None, None, None, None, None, None, 91.5937236760308, None, None, 91.1601149570198, None, 85.5928551090219, None, 117.822972367047, 117.998674887031, 82.0970024700376, None]"
CN(N)c1cnccn1,"[58.3828098510207, 61.9960066729227, 83.5697660929932, None, None, None, None, None, None, 91.2962844100327, None, None, 79.0027555910025, None, 103.967573647001, 108.73915208301, 106.232881137024]"
O=C1C=C(CO)CCC1,"[None, None, None, 95.7829737599409, 79.5367657500097, None, None, None, None, 111.752450301, 75.9147838020229, None, 103.161852091002, 83.0426585330043, None, 97.7244866059971, None, 90.9273091180012, None]"
CCn1ncc(CO)n1,"[84.8862799750223, 99.6390165650145, None, None, None, 106.01262547801, 85.3205162030317, None, None, 101.93569950503, None, None, 90.9461343880607, None, 117.959769329058, 82.2632923550458, None, 103.259115986042]"
COCn1cccc1,"[86.3929290839994, 82.3950692449985, 82.8236578919508, None, None, None, None, None, 98.2672818910178, None, None, None, None, 117.878193159015, 117.518630501995, None, None]"
N#CNc1cccnc1,"[None, None, 95.0469057029801, None, None, None, None, None, None, 84.4978519040042, 111.603730668019, 111.560432547021, 106.704140396012, 104.522291603027]"
C=C[C@H](O)CCC#N,"[None, None, None, None, 85.4993562680082, None, None, 109.760736735035, None, 107.832401578017, None, 106.861017646008, 100.835048719027, None, 92.3498720210122, None]"
C[C@H](C(=O)O)[C@@H]1C=CCC1,"[None, None, None, 110.976221667998, None, None, None, None, None, None, 100.639265911022, None, None, None, None, None, 111.411085405006, 112.063694765035, 83.6538522990306, None, 94.9245414480393, None]"
CC1(C)C=C(C=O)CCC1,"[66.7832728339994, None, None, None, 98.4956951669761, None, None, None, None, None, None, None, None, None, None, None, 108.566587108018, 89.9772604920099, 85.8463687449882, None, 96.4437407370204, None, 97.7257416239939, None]"
CO/N=C1/C(=O)ON=C1C,"[62.2131247870166, 56.6897905689791, None, None, None, None, None, None, 109.110009901966, None, None, None, None, 88.7649131038962, None, None]"
C=CCC(C)(C)C(=O)OC,"[None, 99.8787250030513, 63.2748700150112, 78.400974459988, None, 89.3039433350334, None, 99.1759149230066, 92.4540385150346, 109.499692991052, None, None, 85.9693605090344, None, None, None, None, None, None, None, 98.0489087590341, None, None]"
OC1=CC=CCC1,"[113.60924943202, None, None, None, None, None, None, 71.962732120049, 114.92325327802, 111.126196319047, None, 75.852660411037, None, 77.3957050420292, None]"
N#C[C@@H]1C=CC=CC1,"[None, None, None, None, None, None, None, None, None, 111.593690524008, 110.263998953013, 111.382219991007, 110.691332582004, 77.5839577420176, None]"
COC(=O)[C@]1(C)C=NN=N1,"[94.9396016640013, 101.234771952016, None, None, None, None, None, None, None, None, 98.9217737780418, None, None, 102.222471118019, None, None, None]"
N[C@@H]1C=CC=CC1,"[None, None, None, None, None, None, None, 100.243307732023, None, None, 109.661590313035, 109.760109226036, 110.130967045027, 108.623690427016, 75.6531125490415, None]"
Cc1c(N)c(N)nn1C,"[None, None, None, None, None, None, None, 76.6144563369685, None, None, None, None, 82.5927345799988, None, 84.9220479880034, None, 90.4428721700115, None, None]"
CC(=O)NCCNCCN,"[88.4580612030289, None, 97.890776491041, 98.1480551810335, 77.3354641780743, 83.9481540200367, 82.7910274240332, 75.5188256230595, 87.7351708350705, 97.3981819260719, None, None, 105.480497846069, 90.3211354240692, None, 88.0150398490773, None, 91.8202544250652, 88.7918959910421, None, 90.3845138330518, None, 97.9591749720466, None]"
O=C1C[C@H](O)C=C1CO,"[None, None, None, None, None, None, 104.810318234013, 83.3237825650079, None, 94.1307425630103, None, None, 104.098095519028, 111.055287802012, 75.1724406550066, None, 102.937203869034]"
C=C(C)C(=O)OC(C)=O,"[None, 105.281577493036, None, None, 94.3635484019933, 95.7277529680446, None, None, 110.547005512047, None, 89.2876281010389, None, None, 96.828403754048, None, None]"
C[C@](O)(CN)C(=O)O,"[None, None, None, 92.7608904160089, None, None, 112.573859581995, 100.895289583017, None, None, 104.858008918036, 94.3284078980106, None, 103.732257772024, None, None]"
C=CC(C)(C)C(C)(C)CC,"[None, 91.7443258360072, 69.0052822029895, None, 62.0217345420004, 82.0424091869614, None, 79.7344310849744, 86.7662969390198, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc2c(c1)CCO2,"[102.853745172031, None, None, None, None, None, None, None, None, None, None, 88.7529904330333, None, None, 110.97371163204, 113.274787135044, 111.093565851023, 84.7256376710355, None, None, None]"
COC(=O)C1(C(=O)O)N=N1,"[93.385261871002, 99.9358283220141, None, 100.031209689916, 100.256485420989, None, 108.642515696933, None, None, None, 98.6306096020279, None, None, 109.895023660981]"
O=C(O)C1(C(=O)O)N=N1,"[None, 109.927026620114, 100.441600576093, None, None, None, None, None, None, 111.950743145141, None]"
COC1(OC)C[C@@H]1C,"[None, 95.6675121039827, None, None, None, None, None, None, None, None, None, None, None, None, 108.680166237016, None, None, 97.5600792480198, None, None]"
COC1(OC)CCC[C@@H]1C,"[None, 87.843102383012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5108842000292, None, 95.073888590019, None, 95.7403031480129, None, None, 99.4363311580268, None, None]"
C=CCOC(=O)C(O)O,"[None, 99.3265170830187, None, None, None, 88.5013593239909, 84.6848495859958, None, 110.306669565012, None, 108.002456517015, 83.331940182023, None, 78.598639795024, None, None]"
C=C(C)CN(CCC)N=O,"[None, 101.328898302028, 87.6705374080197, 57.5620280790241, 70.5232264740094, 79.1558677869726, 90.9630771310179, 46.0133524430039, None, 110.380088118005, None, 88.8458617650129, None, None, 82.424562168031, None, 87.5048750320099, None, None, None, 100.831283665036, None, None]"
N[C@@H]1C[C@@H]1C(=O)O,"[None, None, None, None, None, 111.547882367017, None, 96.6552112700215, None, None, 108.41033736702, None, None, 113.532693334]"
C=CCn1ncnn1,"[None, 94.3095826279868, 91.6087838920284, None, None, None, None, None, 110.025545533044, None, 108.612395265045, 80.3487623960285, None, 119.433160461012]"
C=CCn1cnnn1,"[None, 95.5282051059777, 88.7209874739714, None, None, None, None, None, 110.093316505016, None, 108.368294264019, 81.6828465300132, None, 119.565564860035]"
Cc1cc(C)nc(CN)c1,"[102.718203228052, None, None, None, None, None, 91.3038145180493, 77.941637872042, None, None, 90.7748244310651, None, None, None, 91.0408882470711, None, None, 74.9440273790839, None, 100.375084622047, None, 112.192961619065]"
CC1=C2CCCN2CC1,"[107.97861117504, None, None, None, None, None, None, None, None, None, 81.6878666020362, None, None, 84.7733283550221, None, None, None, None, None, 88.8264089860263, None, None, None]"
C[C@@H]1CCN2CCC=C12,"[None, None, None, None, None, None, None, None, None, None, 100.555807214018, None, None, None, 95.8846302180052, None, 89.6302480149943, None, 87.5877062200148, None, 81.1858594020195, None, 114.916350679002]"
CC(=O)CN(C)C=O,"[86.3985766649851, None, 76.6621470209908, 90.8388303489749, 95.4045858330044, 96.3301616080218, None, 94.9352091010124, None, None, 81.8453713609952, None, 93.1919890990262, None, None, 94.1395276890238]"
CC(=O)[C@H](C)N(C)C=O,"[85.1234783769942, None, None, None, None, 93.9129969399894, 95.4930646019951, None, 93.4712306039989, None, None, None, 100.515019129014, None, None, 91.7775838129946, None, None, 92.9830286020188]"
COCN(C)C(=O)OC,"[85.8720966140659, None, None, 93.8151055360582, 100.147298855051, None, 98.2578692560416, 90.3387056760605, 95.4554140620188, None, None, None, None, 93.6921137720476, None, None, 98.2559867290106, None, None]"
CCOC(C)(C)C#N,"[88.0188049030321, 88.1066561628817, 75.0143083869778, 75.3751260619943, None, None, None, 101.49142313301, None, None, 93.8609136930138, None, None, None, None, None, None, None]"
COC(C)(C)C#N,"[86.7876322449303, 74.8442534480148, 75.5426709649993, None, None, None, 95.8695700020432, None, None, None, None, None, None, None, None]"
C=C(C)C1=C(C)CCCC1,"[None, 87.1867279689571, 105.707656103995, None, 95.127226855027, None, None, None, None, None, 109.761991752996, None, None, None, None, 86.4745052540074, None, None, None, None, 97.0292066340047, None, 97.1478058349906, None, 83.1455700089941, None]"
CC1=C[C@]1(C)C1C=C1,"[99.7513406760162, None, None, None, None, None, None, None, None, 86.3452384000128, None, None, 104.770785167006, 95.9931892750165, None, None, 97.3624139130195, None, None]"
Cc1[nH]nc(C(N)=O)c1O,"[113.882215847009, None, None, None, None, None, None, None, 122.697462279011, None, 87.736425852996, None, None, None, 118.382710395025, None, None]"
CC(C)CC1=NCCN1,"[87.447144204013, None, None, 104.265640421997, None, None, None, None, None, None, None, None, 95.5689931910174, None, None, None, 91.2078056410421, None, 84.5888407090242, None, 90.0651117520378, None, 90.0776619320418]"
C=C(C)[C@@H]1OCCN1C,"[None, 102.801661924984, None, None, None, None, None, 78.7837549499847, None, 110.592813669039, None, 89.6264829610395, None, None, None, 93.963197660041, None, 91.2736940860184, None, 92.4258006100345, None, None]"
CC(=O)[C@@H]1CCN1C(C)C,"[85.7076892559816, None, None, None, None, None, 82.1892462930188, 83.9399964030216, None, None, 93.7843575950288, None, None, None, 100.736529806026, None, 93.7234892220041, None, 90.5006029980084, None, None, None, None, None, None]"
C=C/C=C\C(=C)C=C,"[None, 112.979857905004, None, None, None, None, None, 110.023035497015, None, 106.702885378015, 97.5594517390214, None, 112.155938588016, None, None, 108.44234032601, None]"
CCOC1OCCCO1,"[87.9547989850154, 92.4094853759687, None, None, None, None, None, None, None, 101.220339245017, None, None, 94.1715306480143, None, 96.205287317016, None, None, 99.5561853770096, None, None, None]"
C=C(COC(C)=O)OCC,"[None, 98.5377382700127, 82.140300590964, 104.503466333003, 94.9151288129561, None, 101.064717012982, 66.1902768289628, 89.5003536520012, 117.304649933, None, 87.2639115760119, None, 97.3084481390131, None, None, 95.2533561639939, None, 101.539113816997, None, None]"
CCC(=O)N1CCNCC1,"[88.3030664799922, 85.1743066060085, None, 92.9246702650234, None, None, None, None, None, None, 100.475486062043, None, None, 93.4091072130488, None, 91.8409622220486, None, 92.0298424310354, None, 94.7136984240366, None, None, None, None]"
O=C=Nc1ccco1,"[None, None, 115.069462875043, None, None, None, None, None, 119.746914961041, 118.538960136058, 118.53205753704]"
COC(=O)CC[C@@H]1CO1,"[94.333427969998, 101.84094564602, None, 94.9301890289894, 84.2970490240119, None, None, None, None, 98.3099525030171, None, None, 93.4944484370117, None, 96.4619384980101, None, None, 102.89014069401, None]"
O=C1NC[C@@H]2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, None, 91.2799691760382, None, None, 99.3214970110314, None, 97.3272734090369, None, 98.8540028060346, None, 91.8371971680225, None]"
C=CCONC,"[None, 96.1444189439914, 40.4241297799901, 55.0783474569813, 69.0121848019721, 109.683553128016, None, 106.966439157991, 79.8028295660157, None, 78.4323499100158, 94.6314947449945, None, None]"
CCNOc1ccccc1,"[86.706683583992, 71.3665985699846, 39.7426550059985, 71.4437821770038, None, None, None, None, None, None, 101.104877589023, None, None, 94.3284078980106, None, 80.8106090200395, 112.968562742997, 110.524415188069, 111.987138667014, None, None]"
Cc1ncnc(N)c1C=O,"[98.7372861320083, None, None, None, None, 115.306033768017, None, 104.473973410078, None, None, 92.9378479539902, None, None, 105.966817321018, 108.756094826003, None, 89.4263075900098]"
CC[C@@H]1NC(=O)N=C1C,"[89.919529664013, None, None, None, None, None, None, 103.525179801976, None, 100.094588099006, None, None, 97.3580213500306, None, None, 107.284586221009, 91.7041652600016, None, None]"
CCCC[C@H](OC)C(C)C,"[89.1056504910347, 86.1783210060062, 86.7964173709794, None, None, 83.1825930400077, None, 87.9642116199916, None, 100.112785860031, None, None, None, None, 95.8959253800124, None, 95.4340787560013, None, None, 94.064854118034, None, None, 92.9121200850194, None, None, None, None, None, None]"
C=C(C)[C@H](CCCC)OC,"[None, 100.703271829038, None, None, 88.7655406130016, 87.7000303309809, None, None, 86.4148918990153, 110.300394475028, None, 88.4009578840304, None, None, None, 97.7903750510448, None, 97.5726294280238, None, 97.064347138023, None, 100.083292937034, None, None, 95.0676135000348, None, None]"
CCCCCC(C)(C)OC,"[89.1884816789682, 87.5167977029798, 86.6338925399261, 87.5274653559529, 82.941629583974, 84.751993048969, None, 84.5706429479988, 83.7115831269562, 100.099608171029, None, None, 96.8378163889885, None, 97.2224794060161, None, 96.141281399035, None, 96.3615370580139, None, None, None, None, None, None, None, 94.0447738300133, None, None]"
CC(C)=CCC1CC1,"[98.0947169160254, None, None, None, 81.5686398919805, None, None, None, 87.193630568011, None, None, None, None, None, 106.697237797029, 80.8319443260213, None, 104.992923353016, None, None, None, None]"
C1CC2=C(C1)OCC2,"[None, None, None, None, None, None, None, None, None, 95.7390481300161, None, 83.9387413850247, None, None, None, 92.9347104090337, None, 81.7882680420324, None]"
CCCC/C=C/CC=O,"[89.1771865170324, 87.723875672992, 74.3296960679941, 99.6829421949749, None, 91.9978394719736, 69.5160745290197, None, 100.178674305007, None, None, 96.9946936390205, None, 97.4050845250188, None, 83.7385660140308, None, 106.16009009303, 107.443345998036, 76.8755000810228, None, 88.387780195028]"
Cc1nn(C)c(N)c1C,"[None, None, None, 76.8221618160148, None, 110.494922265036, None, None, None, None, None, None, 92.2482155630192, None, None, None, None, None, None, None]"
N#C[C@@H]1CCN1,"[None, None, None, None, None, None, None, 101.839690627987, None, 95.596603587019, None, 96.7882431780067]"
CC(C)C/C(=N/O)C(=O)O,"[88.8088387339993, None, 73.9236977449848, 96.6884692470089, None, 62.8594590569542, None, None, None, None, None, None, 94.9941949470062, None, None, None, 84.4639664179828, None, 77.8060959280275, None]"
Cc1cc(N)cc(O)c1,"[102.43205912399, None, None, 105.760366860005, None, None, 112.551896767015, None, None, 90.3437257480121, None, None, 112.776544989018, 92.4941990910045, None, 113.039471260032, 88.0959885100156, 112.50357857403]"
Cc1cc(=O)[nH]c(C)c1C,"[101.505228330975, None, None, None, None, None, 103.609893517012, None, 103.968828665033, None, 90.7321538190302, None, None, 114.296371787033, None, None, None, None, 86.9570596750376, None, None]"
O=C1CCCc2[nH]ncc21,"[None, None, None, None, None, None, None, None, None, None, None, 91.9401086440123, None, 97.7131914440256, None, 87.6805775519943, None, 109.229236612021, 116.374054085996]"
CC1(C)CCCCC(=O)O1,"[82.5601041120098, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5851796080278, None, 96.7562402190161, None, 97.087564971, None, 91.5912136400015, None]"
C[C@H](O)C1=CCOC1=O,"[None, None, None, None, None, None, None, None, None, 101.345213536023, None, None, None, 104.423772690026, 116.161328535033, 78.8201504719998, None]"
CC[C@](C)(CO)CCO,"[87.597118854991, None, None, None, 97.5732569369866, None, 86.8252827850136, None, 98.2472016030328, None, None, 96.1538315790033, None, 99.3616575870013, None, None, 92.2770809770176, None, 103.597343337008, 95.9454985910299, None, 90.464207476029, None, 103.438583560017]"
CC(=O)O/C=C(\C)C#N,"[98.0514187949564, None, 73.5107968229928, 107.673014291991, None, 100.889014492997, None, None, 96.9087249060235, None, None, 113.414721642012, 88.2340404900238, None, None]"
CCCCN(CO)N=O,"[89.4005797210035, 90.9229165549766, 83.9368588579938, 73.61872837097, 71.7311812990272, 90.446637224002, None, None, 100.37131956802, None, None, 97.0712497370412, None, 97.9554099180205, None, 91.856649947009, None, None, None, 104.86240148106]"
CC(C)=NNC[C@H](C)C#N,"[94.214828769012, None, None, 63.8490407499883, 76.0716610520192, None, None, None, None, 85.4987287590455, None, None, None, None, None, 84.9860539060201, 91.6069013650332, None, None, 101.607512298038, None, None]"
COC/C=C(C)/C=C/CO,"[84.3259144380103, 64.6717050490158, 96.5792826810349, None, 91.2862442659867, 111.816456219017, None, 97.1936139920176, 76.8252993610069, 95.4823969490577, None, None, 74.118225534993, None, 108.877831572017, 89.6013826010315, None, None, 107.789730966053, 107.588928086025, 76.0528357819954, None, 103.635621386054]"
O=C(O)CCn1cncn1,"[None, 113.314320202016, 96.9363353019895, 82.0932374160115, 99.9063353990173, None, None, None, None, None, 113.149285335005, 96.0138970720355, None, 94.5994917860039, None, 117.647269847027, 116.365268960018]"
N#CCCn1cncn1,"[None, None, 77.1409363879947, 98.7172058440233, None, None, None, None, None, 93.9506474800013, None, 93.5383740670078, None, 117.370538378012, 116.670238334032]"
CO[C@@H]1[C@H](C(=O)O)C1(C)C,"[None, None, None, None, None, 107.822361434006, None, 96.245447892986, None, None, 94.8887734350226, None, None, None, None, 110.998184483014, None, None, None, None, None, None]"
C1CC2=C(C1)NCC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 78.0514519470144, 89.4601930759956, None, 80.6713020219989, None]"
CN[C@H](C)Cc1cnc[nH]1,"[82.9855552140058, None, None, None, 114.13008190199, None, None, None, None, None, None, None, None, 93.732901857016, None, 101.074757157028, None, None, 85.7647925750158, None, 115.328624092031, 114.883720211013, 95.6367641630246]"
CCCN(CO)CCC,"[88.8935524489995, 81.3345790350007, None, 80.1517245699909, 92.8117186450232, None, None, None, 100.680681505024, None, None, 96.7292573320129, None, 92.9027074500432, None, 93.0589571910054, None, 102.44586432199, None, None, None, None, None, None, None]"
CCCCNCO,"[89.2317798000016, 87.7634087399992, 81.0032542830168, None, 84.4143932070009, 91.76754366902, 100.220717408008, None, None, 97.0630921200262, None, 97.5236837260047, None, 90.7196036389905, None, None, 92.4113679030353, None, 105.352486010036]"
CC(C)(C)NCO,"[81.7211245789879, None, None, None, 83.7297808880173, 90.8432229119994, 99.9308082500268, None, None, None, None, None, None, None, None, None, 91.813351826047, None, 105.165488328044]"
OCCOCCNCO,"[97.4421075559966, 85.3832671029803, 89.2587626870048, 87.5820586389934, 80.1768249299988, None, 86.2893900989754, 91.6865950080103, 104.885619314002, 94.0968570769889, None, 95.8350570069877, None, 95.4823969489863, None, 90.3619235090018, None, 95.7566183820074, 92.4822764199989, None, 103.319356849997]"
CC(C)CNCO,"[88.0740256949997, None, 79.4570721069969, None, 83.9148960430136, 91.7142054040119, None, None, None, 96.0804130260103, None, None, None, 90.7691768500437, None, 93.1681437570508, 92.3624222010162, None, 105.452259941033]"
C[C@H](O)CNCO,"[None, None, None, None, 84.40686309902, 92.3442244400265, 101.093582427052, None, None, None, 105.342445866025, 91.5497980460347, None, 93.8508735490392, 93.0250717050196, None, 103.690842178022]"
CC[C@H](C)NCO,"[89.5129038320052, None, None, None, 84.4614563820248, 91.1814502630016, 99.8191116480235, None, None, 97.1741612130311, None, None, 100.288488380016, None, None, 93.5245688690426, 91.899320559044, None, 105.643650186014]"
CCNCO,"[82.6146973949969, None, 84.5687604209857, 91.717342949004, 100.518156673989, None, None, 90.3958089949876, None, None, 92.393170141992, None, 101.609394824998]"
CC(C)NCO,"[81.4211752769604, None, None, 84.3409746539723, 90.6286148339706, None, None, None, 90.0977422199911, None, None, None, 93.6168126919881, 91.3860181969845, None, 104.862401480989]"
CC(=O)C[C@]1(C)CCCO1,"[84.3227768929826, None, 83.844615034977, None, None, None, None, None, None, None, 94.5248182150141, None, None, 90.7898846469914, None, None, None, None, None, None, 95.6844548470112, None, None, None]"
CCOC(=O)CNCC#N,"[90.7478415439192, None, None, None, 86.9244292070129, 81.164524096002, 76.60818124702, None, None, 101.630102622053, None, None, 96.4613109890117, None, 82.2896477330506, None, 99.5994834980073, 80.3939430440571, None]"
CC(=O)N[C@@H]1CCNC1,"[89.1922467329944, None, 98.8866332739879, None, None, None, None, None, None, 97.272680126032, None, None, 106.392268423014, None, 97.2676600540447, None, 89.5449067910314, None, 91.7976641010153, 88.5120269770353, None]"
C=CC1=CC(=O)C(C)(C)O1,"[None, 119.273773175022, None, None, None, None, 75.2220138660241, None, None, None, 111.80516105701, None, 110.28533425903, 118.562177969036, None, None, None, None, None, None]"
CC(C)=CC1=NCCC1,"[95.8237618450162, None, None, 111.523409516008, None, None, None, None, None, 83.3733557760254, None, None, None, None, None, 103.126711587019, 79.6095567940043, None, 95.6637470500279, None, 87.6140615980196, None]"
C=CC[C@@H]1CC(=O)CC1=O,"[None, 100.068860230035, None, None, None, None, None, None, None, None, 109.673512984041, None, 105.809312562024, 85.5991301990417, None, None, 89.863681363047, None, 88.7222424920396, None]"
C#CC(C)(O)C#C,"[None, 101.987155243007, 66.7895479239835, 73.677086708001, None, None, None, None, None, None, 107.556925127034, None]"
C=C(C)[C@@H]1CCC=CC1=C,"[None, 98.0438886869754, None, None, None, None, None, None, None, None, 110.371930501025, None, 88.6224685610062, None, None, None, 97.7150739710209, None, 80.5614879470264, None, 108.41410242101, 109.124442609, 110.669369767024, None]"
N#C[C@@H]1CCn2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.2497116390265, None, 92.3072014090129, None, 118.410948300025, 117.363008269996, 118.13421683101]"
CC(C)C[C@H](CO)C(=O)O,"[87.1064068169815, None, 87.1045242900219, None, None, 94.9389741550029, None, None, 110.74153330202, None, None, None, 95.0067451270101, None, None, None, 97.6862085570224, None, None, 93.7184691500168, None, None, None]"
C=C(C)C1CC(=O)C1,"[None, 98.9487566649737, 97.7577445830201, None, None, None, None, None, 109.597584395019, None, 88.9343405340035, None, None, 84.9465208390129, None, None, None, None]"
c1cnc2cnoc2c1,"[None, None, None, None, None, None, None, None, None, None, 112.548759221987, 107.418873146991, 115.869536849985, 113.228351468983]"
NNC(=O)c1[nH]cnc1N,"[74.4338625620165, 81.2712006259824, None, 110.038095712977, None, None, None, None, 112.319718436995, None, None, None, None, 78.8759987730015, None, 85.3619317969985, None]"
CC(=O)C(=O)OC(C)(C)C,"[86.0678794219996, None, 78.5296138049843, None, None, 94.4131216130464, 88.0715156590061, None, None, 93.4712306040346, None, None, 102.257611622038, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC(N)=N1,"[None, None, None, None, 108.970702903996, None, None, 101.148803219019, None, None, None, 96.671526504016, None, 90.6430475410055, None, 98.1712730140105, None]"
C[C@H](O)C1=CCCCC1,"[None, None, None, None, None, None, None, None, None, 100.672523888009, None, None, None, 103.538357491014, 106.736143355002, 81.9300850759953, None, 97.2582474189971, None, 96.5140217450213, None, 83.6645199520037, None]"
CCN[C@H](C)CCO,"[82.7358066320299, 83.1110570139743, None, None, None, 89.0792951129942, 97.5067409830118, 100.476741080004, None, None, 90.4165167920067, None, 94.1501953420325, None, 100.087685500023, None, None, 99.3729527490085, None, 91.2611439060144, None, 105.233886809014]"
CC1(C)C=COC(=O)C1,"[71.9595945750212, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 112.91334195103, 111.264875808054, 92.2927687020137, None]"
CC1[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.247201603015, None, 98.2327688960158, None, None]"
NC1(CO)CC=CC1,"[88.3946827940105, 81.5724049460067, 99.9471234839856, None, None, None, None, None, 99.9176305610244, None, 93.4229124110139, None, 104.601357737006, None, None, None, None, None, None]"
OCC1(CO)CC=CC1,"[97.3781016380156, 84.676064460018, None, None, None, None, None, None, None, 103.65319163801, 92.8568992930162, None, None, None, None, 84.8674547050342, None, 112.298383131013, None, None, None]"
CCOCC(=O)C(C)C,"[88.0489253350274, 85.129753467014, 78.6105624660296, 78.8935690250285, None, 81.0829479260296, 78.3263008890339, None, 101.321995703046, None, None, 94.0108883440276, None, 82.0668820380423, None, 85.857663907031, None, None, None, None, None, None]"
C#C[C@@H]1CCCO1,"[None, None, None, None, None, None, None, 131.217779481008, None, 97.6661282690018, None, 96.6514462159954, None, 93.4216573930171, None]"
C#C[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, 131.57232206604, None, 98.7617589830178, None, 97.5544316670341, None, 98.956286773026, None, 94.9000685970298, None]"
CN(C)C(C)(C)CN,"[78.0106638620104, None, 76.4368712900245, 83.4655995990065, None, 75.1354176239931, 87.4345940240447, 91.694125116027, None, None, None, None, None, None, None, None, None, None, None, 88.3884077040264, None, 99.9992067310325, None]"
NC(N)=NC1=NCCN1,"[107.59081061302, None, None, 113.307417602998, None, None, None, None, None, 108.798765438002, None, None, None, 84.8586695790207, None, 89.5718896780347, None, 95.4240386120267]"
OC[C@@H]1CN2CCN1CC2,"[97.4402250290014, None, None, None, None, None, None, None, None, None, None, None, 91.268046504997, None, None, 100.764140202027, None, None, None, None, None, None, None, None, None]"
CC(C)Cc1nc(N)n[nH]1,"[87.6002564000188, None, None, None, None, None, 114.454504055027, None, None, None, None, None, None, None, None, None, None, 88.7642855950048, None, 95.4183910310053, None, 89.9552976770297]"
CCC1(CC=O)OCCO1,"[90.7923946829851, 85.7359271609817, 77.6159607010082, 84.062360657998, None, None, None, None, None, None, 99.5543028499787, None, None, 97.6272227110287, None, 91.7035377510389, None, 87.8104719150231, None, None, None, None]"
CCC1(CCO)OCCO1,"[91.0026101980251, 82.6787033129958, 84.8982026460279, 86.6627579540315, 93.998965673022, None, None, None, None, None, 99.5323400350341, None, None, 98.3400729350124, None, None, None, 88.5289697200282, None, 103.257860968045, None, None, None, None]"
CCC(CC)=C(C)[C@H](C)O,"[74.3698566439998, 93.5139012159982, None, None, None, 97.9899229130047, None, None, None, None, None, None, None, None, None, None, None, None, None, 85.7045517110252, None, None, None, 101.348351081015, None, None, None]"
CCC(C)(CC)CC=O,"[None, 82.0731571279908, 84.7457179589848, None, None, 77.4898313919699, 82.7088237449911, None, None, None, None, None, None, 99.6496842180232, None, None, None, None, None, None, None, 88.0959885100156, None, None]"
CC/C=C(\C)[C@H](C)O,"[74.0987727560065, 98.7968994869647, None, 99.432566103965, None, None, None, 100.391399856005, None, None, 82.1045325779829, None, 106.209035795013, 87.1955130950062, None, None, None, 100.97686575299, None, None, 105.027436348]"
CCCCCNCC(N)=O,"[89.3353187850255, 86.6407951390156, 87.9849194170107, 82.051821822009, 82.2168566890204, None, 81.2900258960062, 102.294007144053, None, 100.166124125039, None, None, 97.0969776060476, None, 96.2749408160542, None, 97.3793566560481, None, 91.7782113220287, None, 92.2595107250263, 83.5233304270391, None, 114.387988101016, None]"
CC[C@H](O)C(=O)OC(C)C,"[91.6508269950293, None, None, None, None, 104.797140545011, None, 89.6371506140482, None, 101.039616653045, None, None, 98.8113321940353, None, None, None, 97.3404510980393, None, None, None, None, None, None]"
C#C[C@](O)(C=C)C(C)C,"[None, None, None, None, None, None, 89.5216889580187, None, 131.305630741, 104.99543338901, 107.424520728012, 109.967814705011, None, 96.7154521340121, None, None, None, None, None, None]"
CCC(=O)N1CCCC1=O,"[94.4997178550062, 90.0236961579997, None, 102.833664883939, None, None, None, None, None, None, 100.51878418304, None, None, 91.2837342300287, None, None, None, 96.5177867990118, None, 92.7175922950469, None]"
O=CC1=CC=CC=CO1,"[None, None, None, None, None, None, None, None, None, 90.6292423430403, None, None, None, None, None]"
OCC1=CC=CC=CO1,"[73.6764591990026, None, None, None, None, None, None, None, None, 104.029697038022, 71.6351724220199, None, 108.939954963003, 107.682426927003, 110.882095318022, 109.00145084499, 106.717945594012]"
C[C@H](N)CN1CCNCC1,"[None, None, None, 81.8554115050055, None, None, None, None, None, None, 100.633618330036, None, None, None, 100.900937164039, None, 91.8259020060153, None, 92.2933962110121, None, 91.4224137190353, None, 95.5501679210293, None, None, None, None]"
C[C@H](CO)COC(C)(C)C,"[None, None, 97.7558620559892, None, 87.0932291279791, 86.2366793430372, 85.5872075279648, None, None, 101.112407697004, None, None, None, None, None, None, 93.9625701510069, None, 100.127846076029, None, None, None, None, None, None, None, None]"
CC(C)(C)OCCCC=O,"[85.1856017680157, None, None, 86.9633347650217, 86.4161469169764, 86.1061574710457, 84.5304823719932, 85.4491555479923, None, 100.332414010012, None, None, None, None, None, None, None, None, 94.2123187329827, None, 98.4712223160379, None, 89.273195394004, None, 88.5233221390425]"
C=NC(C)C,"[None, 74.0190791130115, 75.179343254007, None, 96.0440175039952, None, 81.945145291993, None, None, None, None, None, None]"
O=COc1ccccn1,"[None, 84.6948897300418, 104.713681848008, None, None, None, None, None, None, 98.6350021650168, 112.295873095019, 111.099840941043, 113.255334356022, 107.06433056203]"
COC(=O)/C=C(\C)C(=O)O,"[94.5223081790561, None, None, 103.523924784015, None, None, None, None, 102.883238094992, 97.6316152740532, None, None, 110.452251653072, 85.0695126030234, None, None, 113.143637753912]"
COC[C@H](C=O)OC,"[84.6346488659799, 84.4438861299978, None, None, None, None, 85.0462947700107, 96.1061408950167, None, None, 92.8638018920344, None, None, 88.428568280032, 96.1663817590429, None, None]"
CC(C)OCC/C(N)=N/O,"[86.0584667870234, None, 85.872724122993, 87.7885091000072, None, 105.168625873, 109.572484035011, None, 67.4402747569814, None, None, None, 93.4524053340108, None, None, None, 93.2359147290223, None, 92.7163372770144, None, 92.2751984500224, None, None]"
COCCOC(C)C,"[85.3976998099795, 85.5784224020226, 81.9595779989922, 85.9348475139788, 85.0713951300187, 85.7961680250436, None, 95.3914081440377, None, None, 95.0274529240292, None, 94.3064450830304, None, 93.1982641890104, None, None, None, None, None, None]"
COC1=CC=CC1,"[52.8004897870251, 106.853487538027, None, None, None, None, None, 97.5224287079722, None, None, 119.899399648048, 113.377698611034, 115.203122292027, 76.3094869630251, None]"
COC1=CCC=C1,"[61.7732409779857, 106.505847552013, None, None, None, None, None, 97.4113596150029, None, None, 115.988763560041, 76.6803447820162, None, 114.457641600019, 115.11087846901]"
CCC(=O)/C=C/CC(C)C,"[84.0391428249496, None, None, 96.8346788439608, None, 100.144788819022, 69.8216714119972, 88.4122530459662, None, 100.409597616995, None, None, 88.7498528880056, None, None, 104.655951020011, 80.482421813012, None, 95.3857605630163, None, None, None, None, None, None]"
C[C@H](CC=O)CCO,"[None, None, 87.2783442829755, None, None, 89.0811776399895, 97.6711483409891, 100.538236962027, None, None, None, 87.2808543190048, None, None, 98.1907257929971, None, 93.3419637500043, None, 106.574246033019]"
C=CCN(C)C(=O)OCC,"[None, None, None, 92.2764534680192, 98.5873114809945, None, 98.1022470240064, 90.9273091179655, 90.0801719679998, 109.357248447983, None, 106.680295054, 78.2095842150076, None, 92.7081796599993, None, None, 96.1224561290112, None, 101.466322773002, None, None]"
C=CCOCOCCOC,"[None, 96.2077973530097, 71.0189585839706, 89.0372520099934, 88.4950842340068, 85.173051587976, 83.0847016359695, 85.2709429920142, None, 109.690455726998, None, 106.992794535996, 79.9854346850184, None, 95.9210257400203, None, 96.765652854028, None, 94.914501304029, None, 95.5018497280086, None, None]"
CC1=C[C@H](CO)OC1=O,"[112.31971843703, None, None, None, 97.6491855260089, None, None, None, None, 89.5273365390045, None, None, 114.916350679002, None, 94.7444463650303, None, 104.374199479009]"
C#Cc1cccc(C=O)c1,"[None, 138.471783520992, None, None, None, None, 98.5967241160421, None, None, None, 131.069687357025, 112.441455183008, 111.522154498011, 112.262615118032, 90.3594134730082, 113.071474219023]"
CN1CC(=O)CC1(C)C,"[79.4890750660231, None, None, None, None, None, 80.8407294520348, None, None, 90.4020840850431, None, None, 74.4326075440554, None, 91.8378246770209, None, None, None, None, None, None, None]"
C/C=C/N=C/CC,"[104.437577887991, None, 91.0572034809942, None, 90.469855056979, 73.0175747489896, 81.9815408140081, None, None, 108.203259397008, None, 96.8735844020052, 80.2408308480156, None, 100.576515011002, None, None]"
C1=CONOC1,"[None, None, None, None, None, None, 114.670994660015, 109.920124020989, 77.3530344299943, 82.0380166240082, None]"
C[C@@H]1[C@H]2C=C[C@H](C2)[C@@]1(C)N,"[None, None, None, None, None, None, None, None, None, None, None, 99.0146451100214, None, None, None, None, 112.653553225043, 112.027299243055, None, 102.72698835403, None, 99.4451162840403, None, None, 98.9757395520126, None]"
C#C[C@@H]1CC=C[C@H](C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, 86.1074124890068, None, 107.961668432011, 108.108505538033, None, 100.20816722804, None, None, None, 99.7852261620377, None, None]"
Cn1nncc1CO,"[95.4089783959934, None, None, None, None, None, 83.8458700530095, None, 94.5248182150141, None, None, 117.603971726029, 85.2998084060127, None, 104.711799321012]"
CCn1nncc1CO,"[85.6813338780125, 95.7352830759899, None, None, None, None, 108.98513561096, 84.1439368280061, None, 100.869561714047, None, None, 91.8058217179233, None, 117.57134125804, 85.3613042880358, None, 104.588807557038]"
CCn1cc(CO)nn1,"[85.7898929349881, 95.5884459700039, None, None, 106.859135119013, 86.1839685870276, None, None, None, 101.043381707036, None, None, 91.9093607030186, None, 120.078239713025, 82.9159017150389, None, 103.150556929066]"
Cn1cc(CO)nn1,"[95.3543851130242, None, None, None, None, None, None, None, 94.7256210950065, None, None, None, None, None, None]"
C=CN(CC)CCCC,"[None, 95.5871909519715, 70.5608770139857, 79.5198230070168, 70.6506108010088, 78.0608645819907, 87.5073850679679, 88.9832862360226, 110.488647175016, None, 104.43632287003, 88.918025300009, None, 100.132238639018, None, None, 89.0723925140117, None, 97.2237344240129, None, 96.9112349420172, None, 100.156711490027, None, None]"
CCCCCC[C@H](O)OO,"[89.0560772800172, 87.061853677987, 87.9886844710012, 86.4017142100129, 90.0550716079918, None, None, None, 43.4267603450068, 99.8975502730395, None, None, 96.8804870010235, None, 96.6790566120327, None, 97.3749640930235, None, 95.6311165820389, None, 98.8314124820203, None, None, 103.549652653022, None]"
CCN(C)c1ccccn1,"[None, 77.6423160789773, 77.7791130409886, 97.4841506590332, None, None, None, None, None, None, 101.118682786988, None, None, 90.8676957630447, None, 89.891291759013, None, None, 110.378833100044, 109.868040774049, 113.549636077028, 105.014886168032]"
CCN(C)c1ccncn1,"[None, 82.6711732049078, 82.7270215060521, 100.870816732043, None, None, None, None, None, None, 101.069737085005, None, None, 91.6112939280221, None, 90.771059377039, None, None, 111.919367695042, 105.509363259996, 105.781074657024]"
Cc1ccnn1N,"[112.835530834976, None, None, None, None, 79.2989398390394, None, 89.792772846012, None, None, 118.830751821035, 114.892505337026, 83.6274969210258, None]"
CC1=NNN=C(C)C1C,"[None, None, None, None, None, None, None, 61.2072278600237, None, None, None, None, 89.6365231050141, None, None, None, 70.5715446670301, 100.324256393032, None, None]"
O[C@@H]1C=C[C@@H]2O[C@@H]2[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.018642934026, 107.007227243031, None, None, None, 107.99680893603]"
OCCN1CCNC1,"[97.4132421419982, 80.3870404450032, 79.6842303650298, None, None, None, None, None, 105.435944707003, 92.3743448720217, None, 90.3186253880042, None, 90.933584208021, None, 91.9514038060195, None, 91.1983930060301, 88.7203599650087, None]"
CC(=O)[C@]1(C)CN=C(C)O1,"[86.9175266079947, None, None, None, None, None, None, 109.676650529033, None, None, None, None, None, 101.50773836704, None, None, 86.4468948580415, None, 94.334055479032, None, None]"
C=CCC(=O)[C@H](C)COC,"[None, 93.3858893800004, 69.9095226719894, None, None, None, None, 86.3075878600008, 85.8357010920151, 109.430039492014, None, 106.770028841024, 79.9640993790366, None, None, 100.608517970028, None, None, 93.5013510360299, None, 95.9229082670156, None, None]"
CC(=O)[C@@H]1CN=C(C)O1,"[87.0637362049822, None, None, None, None, None, 109.959029578962, None, None, 94.6710278120017, None, None, None, 86.159495736018, None, 94.2411841470168, None, None]"
C[C@H](CO)CC(=O)O,"[None, None, 93.626225327, None, 92.604640675011, None, 108.630593025999, 98.3450930069997, None, None, None, 88.8948074669963, None, 104.367924389024, 89.2211121470285, None, 113.146775299011]"
C[C@H](C(=O)O)N(C)C(N)=O,"[None, None, None, 112.342936270007, None, 87.5337404460084, 91.8547674200138, 101.069737085005, None, 100.479251116069, None, None, None, None, 94.0366162130696, None, None, 111.64389124406, None]"
CN(C)/C=C/C=C/C#N,"[67.6931608840207, None, 102.694985395039, None, 124.044724101998, None, None, None, 89.5311015930306, None, None, None, None, None, 106.017018041034, 110.164852531013, None, 106.369050590037]"
C[C@@H]1C(=O)[C@H]2CC[C@]1(C)C2,"[None, None, None, None, None, None, None, None, None, None, None, 99.9088454350109, None, None, None, None, 95.9103580870116, None, 97.7709222720225, None, 100.157338999026, None, None, 102.052416178985, None]"
C#CCOC(=O)NCC,"[None, 120.275905048025, 79.1157072110027, 100.846343881034, None, 104.649048420992, None, None, 131.973300317026, 85.5878350370346, None, None, None, None, None, None, None]"
CCCN(C=O)CC,"[90.053816589995, 81.4600808349692, 94.5549386470094, 96.1224561290112, None, None, 83.0702689290059, 100.195617048, None, None, 97.5738844460206, None, 92.2500980900144, None, 93.0620947360332, 91.7267555840159, None, 100.688211613005, None, None]"
C1=NCCNC1,"[None, None, None, None, None, None, 97.2406771670058, 84.6917521850141, None, 92.2607657430231, None, 92.4634511500108, 73.6419462040184, None]"
CO/C=C(\C)C(=O)N=C=O,"[63.5377962860251, 102.593328937011, None, 110.247683718875, None, None, 97.6385178730358, None, None, 96.8491115510314, None, None, 106.911218366024, 87.5167977029798, None, None]"
CC(=O)C/C=C/CO,"[85.718356909026, None, 69.5298797269491, 94.4589297700021, None, 97.9158768509776, 81.2956734769919, 95.1234618010008, None, None, 79.7193708690124, None, 107.897035004996, 107.938450598999, 80.3042092569983, None, 104.175279126011]"
C=CCC(C)(C)CC(=O)O,"[None, 101.054049360009, 71.2806298369876, 85.9969709050003, None, 82.2858826790245, 94.8655556020099, None, 110.444094036022, None, None, 104.783962856009, 86.41300937202, None, None, None, None, None, None, None, 92.9918137280323, None, 111.680914275002]"
C=C(C)C(=O)C#N,"[None, 103.353242335982, None, None, None, None, 108.321231089031, None, 87.546290626048, None, None]"
C=CCC[C@H](C)C(=O)O,"[None, 99.7092975729797, 75.9342365810094, None, None, None, None, 111.020774806992, 109.649040133031, None, 105.730873937043, 84.5267173180384, None, 98.6488073630176, None, None, 100.966825609015, None, None, None]"
C=COC(=C)OC,"[None, 64.7670864170247, 80.9950966660018, None, 102.788484236017, 51.9307623130451, None, None, None, 115.011104538048, None, 99.3252620650219, None, None]"
CC1=N[C@H](C)OC1,"[103.351987318021, None, None, None, None, None, None, 91.9890543460314, None, None, None, 102.518027857022, None, None, 80.1849825470139, None]"
CCCCc1cnco1,"[89.4087373380185, 88.672041771988, 75.6047943559851, 112.656063260966, None, None, None, None, None, 100.757237603009, None, None, 97.1371381820176, None, 98.212688608013, None, 85.6311331579966, None, 117.218053691005, 116.881708866998]"
CC(=O)c1ncco1,"[None, None, 102.922771161999, None, None, None, None, None, 94.2242414040239, None, None, 117.540593317011, 119.618903125007]"
CC[C@](C)(O)C(OC)OC,"[89.7733200669898, None, None, None, None, 88.5132819949965, None, None, None, 99.1966227200256, None, None, 97.4678354250387, None, 100.710801937019, None, None, None, 95.0331005050149, None, None, None, None, None, None]"
CN(O)C(=O)C1CCCC1,"[71.8849210040314, 70.4447878489934, 76.6590094759987, None, 85.4617057279963, None, None, None, None, None, 91.0427707740307, None, None, None, 91.088578931022, None, None, None, None, None, None, None, None]"
C=C[C@H](C(=O)O)C(C)C,"[None, None, None, None, 111.182672128976, None, 88.4191556450201, None, 109.334658124005, None, 107.119551353997, None, None, 95.4736118230085, None, None, None, None, None, None]"
C/C=C(/C(=O)O)C(C)C,"[99.7231027710162, None, 102.403821219025, None, 108.704011578992, 98.4875375499967, 76.0277354219874, None, 83.9393688940232, None, None, 105.531953584011, 111.802023512017, 88.1116762350117, None, None, None, None, None, None]"
CCO/C=C/C1CC1,"[89.812853133997, 60.5307731579837, 100.31107870403, None, 113.108497250001, None, None, None, 101.443104940025, None, None, 95.9141231410378, None, 107.846206776017, 105.907831475025, None, None, None, None, None]"
CCCN(N)C=O,"[91.3345624589717, None, 68.6739574510056, None, 81.8610590859913, None, 99.995441677042, None, None, 97.5061134740134, None, 93.8176155720162, None, 83.2120859630402, None, 94.1188198920048]"
CC(C)OCC=O,"[86.3057053330056, None, 86.5767892209989, 77.3749972450102, 78.6946486719957, None, None, None, None, 93.5841822239991, None, None, None, 79.1828506740115, None, 87.7533685960246]"
O=C[C@@H]1CCCOC1,"[None, None, None, None, None, None, None, None, 88.8684520890272, None, 98.6067642600168, None, 99.7689109280432, None, 95.2891241770463, None, 95.6562169420469, None]"
C=CCCC/C=C(\C)CO,"[None, 99.7011399560003, 75.3801461339816, 73.5854703939826, 99.4940619860237, None, 98.8797306750053, 95.1749175390136, 82.0141712819971, 109.591936813997, None, None, 84.4564363100018, None, 96.8403264250179, None, 82.9190392599954, None, 106.024548149015, 87.8374548020263, None, None, 81.8491364150214, None, 102.920888635004]"
C#CCOCC(=O)OCC,"[None, 121.730470909991, 74.7921702010036, 81.5083990279899, 90.0833095129919, None, 100.208794737003, None, 90.4905628539981, 131.50957116602, 85.2276448710165, None, 87.6284943050188, None, 96.2956486130376, None, 101.549781470041, None, None]"
NN=C1CCCCCC1,"[64.6491147250372, None, None, None, None, None, None, None, None, 88.1279914690418, None, 83.3426078350317, None, 95.9128681230409, None, 96.3998151070243, None, None, None, None, None, None, None]"
O=NNCCCCO,"[None, 47.4892536109872, 70.7359520250074, 81.4989863930137, 91.2322784920159, 88.2861237370349, 97.5676093560008, 83.1098019960131, 88.1744271350316, None, 97.7702947630241, None, 97.5625892840135, None, 94.4877951840363, None, 103.138006749026]"
CCCCNCCC(=O)O,"[89.2217396559556, 87.5550757519545, 81.1726817129814, 83.5666285478942, 82.5939895979956, 77.8437464680038, 94.8442202960281, None, 111.963293325003, 100.154828962996, None, None, 97.0279516159722, None, 97.4559127539975, None, 91.022690485903, None, 92.3166140439891, 90.6417925230086, None, 92.8205037710011, None, 112.423257422018]"
C[C@]1(O)CC[C@](C)(O)OO1,"[None, None, None, None, None, None, None, None, None, None, 102.47598475395, None, None, 106.233508645951, 98.9142436699538, None, None, None, None, None, None, None]"
C[C@@H]1CN(N=O)C(C)(C)O1,"[None, None, None, 42.5858982849896, None, None, 80.0757959809686, None, None, None, None, None, None, None, 90.9624496220195, None, None, None, None, None, None, None]"
CC(C)=C/C=C/C(C)(C)O,"[98.4021963259982, None, None, 114.227973306063, None, 95.642411744046, None, None, 76.9376234720087, None, None, None, None, None, None, 100.189969467015, 104.268150458027, None, None, None, None, None, None, None, 104.826633468043]"
C=C[C@H](NC(C)=O)OC,"[None, None, None, 98.4436119200006, 89.0021115060107, None, None, 89.4777633280226, 111.588670451985, None, 109.434432055003, None, 107.216815249001, 97.3881417819902, None, None, 94.5122680350101, None, None]"
C/N=C(\N)NCCCCN,"[84.9226754970018, None, 96.8886446180029, None, None, None, 90.5451561370029, 82.6241100299909, 89.3208860779907, None, None, None, None, None, None, 89.1696564090158, None, 97.3279009179996, None, 96.6451711260112, None, None, None, None, None]"
OCC[C@]1(CO)CCNC1,"[94.4865401660037, 85.999480940994, None, None, 100.227620006991, None, None, None, None, None, None, None, None, None, None, 93.4561703880013, None, None, 97.7790798890019, None, None, None, None, 89.751984761008, None]"
CC(C)(C)[C@H](N)C#N,"[88.3651898710137, None, None, None, None, None, None, 100.169261670031, None, None, None, None, None, None, None, None, None, 100.949882866022, None]"
CC1(C)COCC(C)(C)O1,"[82.6542304620219, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.7597559270351, None, None, None, None, None, None, None, None, None]"
O=NN1CCC[C@H](O)CC1,"[None, 48.3608636119981, None, None, None, None, None, None, None, None, 84.3183843300293, None, 97.4044570160204, None, 96.4374656470362, None, None, None, None, None, 88.7291450910222, None]"
O=NN1CCCC[C@H](O)C1,"[None, 49.9773267959833, None, None, None, None, None, None, None, None, None, None, None, None, 97.4113596150386, None, 100.479878625032, None, None, None, 89.5467893180267, None]"
N#C/N=C/N1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 106.146284894993, 91.7800938489883, None, 99.0579432309834, None, 97.8901489820069, None, None, None, None, None]"
C=CCCCC(C)(C)O,"[None, 99.4890419140008, 73.397845202957, 88.6933770780055, 83.7046805279736, 83.3294301459936, None, 96.6621138689684, 109.751951608986, None, 105.666240509993, 84.1627620979942, None, 94.7852344499987, None, 95.4014482880124, None, None, None, None, None, None, None, 104.307056016]"
Cn1cnc(O)c1C(N)=O,"[79.4815449580421, None, None, None, 120.930396935013, None, None, 103.436073524023, None, None, 94.6390248530111, None, None, 116.471945490034, 81.5347544060304, None, None]"
N[C@H](C(=O)O)C1(O)CC1,"[None, None, None, 114.322099656004, None, 107.350474666021, None, None, None, 104.796513036012, None, None, None, 94.084934406019, None, None, None, None]"
O=C[C@@H]1CC[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 111.199614872005, None, None, 88.2208628010214, None, 96.3627920760464, None, 96.0509201030134, None, None, None, 95.8764726010258, None]"
C[C@H](C=O)CCCC(=O)O,"[None, None, None, None, 86.38477146702, 82.6950185469902, 92.4327032089814, None, 109.09243965001, 100.440973067023, None, None, None, 90.401456576009, 95.5489129029967, None, 95.5859359340103, None, 88.8841398140232, None, 111.196477327013]"
C[C@H](CC=O)CCC(=O)O,"[None, None, 81.8378412529785, None, None, 83.8176321479738, 92.9171401569711, None, 111.208399997982, 101.044636724997, None, None, None, 86.5648665499933, None, None, None, None, 88.8452342560145, None, None]"
CCCCN(C#N)CC,"[88.007509741025, 87.1660201720094, 82.4967257029915, None, None, None, None, 83.9211711329978, None, None, None, 95.6530793970191, None, 96.6276008740556, None, 91.9626989680266, None, 91.9062231580265, None, 99.8611547510243, None, None]"
CCCCCN(C#N)CC,"[None, 86.3270406390231, 87.4590668750186, 82.4245621679953, None, None, None, None, 83.9425064390152, None, None, None, 96.7185896790399, None, 95.8915328170235, None, 96.5704975550571, None, 92.0097621430148, None, 91.9049681400297, None, 99.8347993730195, None, None]"
CCCCN(CC)C(N)=O,"[88.7511079060381, 88.2597683589945, 79.8975834250261, 86.4970955780218, None, 81.3590518860103, 90.3267830049836, 96.9156275050418, None, 99.9163755430276, None, None, 96.1776769210144, None, 97.9165043600117, None, 90.3895339050391, None, 90.1749258270103, None, 100.750962513025, None, None, 106.685315126023, None]"
CC(C)N(C(N)=O)C(C)C,"[80.7290328499958, None, 81.8070933120205, 87.1365272490125, 93.8458534770162, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1NC(C)(C)CO1,"[91.3151096799852, None, None, None, None, 84.4802816519773, None, None, None, None, None, None, None, 97.7859824880202, None, None, None, None, 91.8735926900376, None, None, None, None, None, None, None, None]"
C=COCCNCCCC,"[None, 102.373073278032, 68.7072154280287, 82.3385934350341, 84.4307084410311, 83.6632649339712, 80.809354002007, 87.5927262920021, 89.1502036300292, 115.572097584023, None, 108.447987907068, 97.7269966420264, None, 90.2928975190334, None, 94.0410087760228, 90.6919932430602, None, 97.4584227899911, None, 97.0141464180427, None, None, None, None]"
CCc1cc(N)on1,"[None, None, None, None, 114.615773868012, None, None, None, 100.331786501049, None, None, None, None, 120.24578461603, 88.1844672790419, None]"
C=C1CC[C@@H]2C(=C)CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 83.4831698510335, None, 97.0662296650182, None, None, None, None, None, None, None, None, None]"
O=C1CC[C@@H]2C(=O)CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 96.5635949560031, None, None, None, None, None, None, None]"
CC(C)=CNC=O,"[None, None, None, None, 81.9953460120089, None, None, None, None, None, None, None, 106.775676422045, None, 93.4147547940345]"
C[C@@H]1O[C@@H]2OC[C@H](O)[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 103.035095273037, None, None, None, None, 94.8385727150424, None, None, None, None]"
O=CNCCCCCCO,"[None, 103.251585877989, None, 85.6938840579808, 92.2011523879953, 89.447642895956, 91.3860181969845, 88.8176238600128, 98.1405250729811, None, None, 91.5096374699934, None, None, None, 95.4020757970108, None, 93.5860647509944, None, 94.3277803890122, None, 90.7032884049961, None, None]"
O=C1C=C[C@H](OO)CC1,"[None, None, None, None, None, 43.2604704599986, None, None, None, 111.084153216011, 107.942843162023, None, None, 97.733899241009, None, 90.5539412630164, None]"
CC(C)C(=O)CCCCO,"[78.5672643449962, None, 83.722878288999, None, 86.6464427200014, 84.8147439489889, 91.6263541440197, 89.0359969919252, 96.7819680880225, None, None, None, None, None, None, None, 87.8594176170422, None, None, None, None, None, None, None, None]"
COC(=N)C1CC1,"[79.5656311639368, 97.7627646550075, None, 109.691710744995, None, None, None, 98.0200433450356, None, None, 98.2076685360256, 106.690335198011, None, None, None, None]"
C[C@H](O)OO[C@H](C)O,"[None, None, None, 40.3682814790241, None, None, None, 102.625331896037, None, None, None, 106.83403475904, None, None, None, None, None]"
CC[C@@H]1COCC(=O)N1,"[89.7375520539731, None, None, None, None, None, None, None, None, 99.2204680620011, None, None, 98.3770959660259, None, None, None, None, 86.2103239649967, None, 108.864653883014]"
O=C1C=CCC(=O)C1,"[None, None, None, None, None, None, None, None, 112.425767458012, 107.428913291001, None, None, 87.9610740749995, None]"
CCCCN(N=O)OC,"[89.5129038320052, 88.5584626429894, 81.2247649599926, 66.0817177719515, 27.7578606149735, None, 37.814319849016, 56.8956135210302, 100.38951732901, None, None, 97.2306370230312, None, 97.2777001980194, None, 89.8705839620296, None, 99.2662762190281, None, None]"
C1=C[C@H]2CC[C@H]2C=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 104.741292244009, 102.55128583401, None, 99.7274953340408, None, None, None, None, None, 104.751959897018, 83.6287519390227, None, None, None]"
C=CC1CC(C=C)C1,"[None, 100.742804895974, None, None, None, None, None, None, 109.59695688602, None, 106.006977897024, 83.6249868849965, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](O)C(C)(C)C1,"[None, None, None, None, None, 83.8841481019842, None, None, None, 100.299783542023, None, None, None, 95.5175374530403, None, None, 103.350732300024, None, None, None, None, None, None, 96.7518476560272, None]"
O=CC1CC(C=O)C1,"[None, 84.4357285130184, None, None, None, None, None, None, 88.6983971500285, 88.0520628800195, None, None, None, None, None, None]"
O[C@H]1C2CC(C2)[C@H]1O,"[None, None, None, None, None, None, None, None, None, 102.470964681998, None, 106.275551748988, None, None, 106.26676662301, None, None, None, 102.507360204014]"
c1cncc(CN2CC2)c1,"[None, None, None, None, 98.5396207970079, 68.4097761619949, None, None, None, None, None, 111.869794484025, 106.161345111027, 105.279694966041, None, None, 105.329268177023, None, None, None, 110.671252294019]"
Cc1ccc(=N)n(C)c1,"[109.266887151998, None, None, None, None, None, 67.8174076659923, None, None, 87.2250060180031, None, None, 109.746304028, 112.533699005989, 98.1537027620192, 96.5962254239921, None, None, 114.20663800001]"
Oc1ccc(O)c2c1CC2,"[112.024161697992, None, None, None, None, None, None, None, None, None, None, 82.533748734005, 111.20526245299, None, None, 92.7991684650193, None, None, None]"
O=C1C=CC(=O)C2=C1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.008852135987, None, 88.116696306999, None, None, None]"
C=CC1=C[C@H](C)CC1(C)C,"[None, 116.421744770018, None, None, None, None, None, 74.037276874019, None, None, 107.322236761021, None, None, 112.013494045019, None, None, None, None, 96.2216025510462, None, None, None, None, None, None, None]"
C=CC1=C(C)CC(C)(C)C1,"[None, 118.660069372967, None, 105.271537349026, None, None, 84.8454918900183, None, None, None, 109.494672918993, None, None, 82.264547373007, None, None, None, None, None, None, None, None, None, None, None, None]"
COCc1ccc(C)n1C,"[86.7801021370206, 71.4092691820196, 106.765008769001, None, None, None, 110.183050292003, None, None, None, 96.2529780010383, None, None, 85.6963940940101, None, 117.319082640035, 117.449604512027, 86.3013127700523, None, None, 92.0756505880268, None, None]"
CN1C=Cc2occc2C1,"[62.0418148299854, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.226477229985, 116.344561162999, 118.082761092998, 117.890743339019, 75.7610440970187, None]"
Cc1cc(=O)on1C(N)=O,"[None, None, None, None, None, None, 74.5694045059953, 105.46732015696, None, None, None, None, None, 121.516490341032, None, None]"
Cc1cc(=O)n(C(N)=O)o1,"[113.659450152036, None, None, None, None, 84.2744587000332, None, None, None, None, None, None, None, 121.316942479036, None, None]"
C[C@@H]1CN[C@H](C(=O)O)[C@@H]1O,"[None, None, None, None, None, None, 116.069712221015, None, None, None, 100.291625925043, None, None, None, None, None, 98.4705948070038, None, None, None, None]"
O=Cc1cnc(C=O)cn1,"[None, 93.0777824610292, None, None, None, None, None, None, None, None, 92.8512517119948, 109.226099066993, None, None]"
C=C1C=CC=C1C(C)=O,"[None, None, None, None, None, 104.431302797971, None, None, None, 111.473836305026, None, 115.594687908037, 115.011104538012, 113.502572902004, 95.4529040260251, None, None]"
Cn1nnnc1C(=O)O,"[110.518140097977, None, None, None, None, 114.072351073993, None, 114.482741959991, None, 97.1183129119937, None, None, 115.851339088996]"
NC(=O)[C@@H]1CCN1CCO,"[104.333411394005, None, None, None, None, None, 84.5348749349821, 81.9589504899938, 96.5077466550015, None, None, None, None, 101.365921333006, None, 94.8304150979916, None, None, None, 92.9742434760053, None, 107.826126487997]"
O[C@@H]1C=CC2CC1C2,"[None, None, None, None, None, None, None, None, None, 104.086172848022, None, 112.054909639021, 108.634985589023, 104.199124468023, None, None, 103.10851382603, None, None]"
CNC(CO)CO,"[85.5401443530123, 86.5027431590075, 81.0685152189947, None, None, None, 92.4264281189973, None, None, 95.2508461280002, 91.2027855690191, None, None, None, None, None, None]"
Cc1nnccc1C=O,"[101.461302700979, None, None, None, None, None, 94.6427899070016, None, None, 91.9903093639926, None, None, 108.623062918018, 111.017009753002, 89.6867238249944]"
Cc1ccnnc1C=O,"[106.124322080013, None, None, None, None, None, 94.5323483230308, None, None, 90.8419678940383, None, None, 111.675266694016, 108.476225812032, 92.8801171260289]"
Cc1cnncc1C=O,"[103.786851055029, None, None, None, None, None, 94.6440449249985, None, None, 90.5294684120069, None, None, 107.809811254002, 106.273041712994, 88.8144863150207]"
C[C@H](C=O)CC=O,"[None, None, None, None, 85.2521177220261, None, 100.314216249022, None, None, None, 89.1922467330301, 89.7212368200143, None, 89.465840657017]"
C=C(C)[C@H](O)CC(C)C,"[None, 100.68381904998, None, None, None, 87.1271146140006, 87.9284436070106, None, 110.029310587034, None, 88.7435777980214, None, None, None, 105.037476492011, 98.2290038420074, None, 95.089576315015, None, None, None, None, None, None]"
C#C[C@H]1[C@@H](C(=O)O)C1(C)C,"[None, None, None, None, None, 109.510360644025, None, 98.3407004440108, None, None, 131.795087761048, None, None, None, None, None, None, None, None, None]"
C=CCC1=NN(C)C(=O)C1,"[None, 83.4586969999883, 90.609162054984, None, None, 89.1288683240117, None, None, None, None, 109.723086195023, None, 106.972086739013, 73.7718405670115, None, 92.6033856570142, None, None, 77.7640528250267, None]"
CC1=CC(=O)NC[C@H](C)C1,"[96.6483086709676, None, None, None, None, None, None, None, None, None, 88.2804761560135, None, None, 108.342566395013, 106.04713847303, None, None, None, 100.707036883029, None, None, None, None]"
C1COCOCCN1,"[None, None, None, None, None, None, None, None, 93.4442477169957, None, 99.2292531880146, None, 96.3483593690115, None, None, None, None, None, 95.1780550840057]"
N[C@@H]1CC=C(C(=O)O)C1,"[None, None, None, None, 110.630464208979, None, 110.792361530998, None, None, 105.371938789022, None, None, 80.5250924250113, None, 112.454632872011, 113.064571620004, 86.0032459950202, None]"
CC1(C)CC(O)=CC(=O)N1,"[None, None, None, None, 114.383595537992, None, None, None, None, None, None, None, None, None, None, None, 87.1082893440124, None, 85.1843467500188, 115.356861997031, 107.259485861036]"
CC[C@H](C)[C@@H]1CCC(=O)O1,"[88.2177252560293, None, None, None, None, None, None, None, None, None, 98.9349514670442, None, None, 96.3558894770282, None, None, 99.447626320034, None, None, None, 96.4832738040276, None, 93.9619426420441, None]"
C#CCCCC(=O)OC,"[None, 125.640479488999, 79.4081264050135, 87.3241524400381, 94.9923124200109, None, 101.54789894301, 94.3604108570368, None, 89.6126777630387, None, 99.2374108050297, None, 93.2879979760335, None, 98.266026873021, None, None]"
OC[C@H]1C=C[C@H]1CO,"[97.8311631360131, None, None, None, None, None, 97.8600285500116, None, 104.342196520018, 91.9388536260155, None, None, 110.14414473403, 110.139752171005, None, 91.9150082840044, None, 104.418125109005]"
C#Cc1ccc(C)nn1,"[None, 133.35633015303, None, None, None, 102.63599954901, None, None, None, None, 111.678404239044, 110.68505749202, 90.7497240710215, None, None]"
CC1=NO[C@H](CO)C1,"[109.410586713027, None, None, None, None, 99.1464220000097, None, None, 88.1643869910213, None, None, None, 95.0029800730197, None, 105.279694966005, 84.9484033660082, None]"
CC(=O)/C=C/c1cnc[nH]1,"[None, None, 95.6863373740065, None, 124.888096197973, None, None, None, None, None, 94.5373683950181, None, None, 104.135118550006, 106.339557667005, 115.009849520016, 115.814943567016, 91.9683465489767]"
CC(=O)/C=C/c1ncc[nH]1,"[None, None, 96.1883445739875, None, 122.483481710016, None, None, None, None, None, 94.3459781500376, None, None, 105.26212471405, None, 115.575862638049, 119.288205882022, 92.0449026470331]"
CC(C)N1CCCC(=O)C1,"[81.0089018640382, None, 78.8665861379896, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.5992341520001, None, 88.5333622830171, None, None, None]"
C=CC[C@@H]1C(=O)C=C[C@@H]1O,"[None, 100.530706854046, None, None, None, None, None, None, None, None, 109.487142811012, None, 105.997565262012, 85.411505008016, None, None, 114.669739642018, 112.376821756029, None, None]"
NCC(=O)N1CCNCC1,"[86.3245306029937, 79.3842810630023, None, None, None, None, None, None, None, None, 101.871693587013, None, 79.7814942599982, None, 92.2626482700184, None, 92.0223123230188, None, None, None, None, None, None]"
Cc1[nH]nc2cncnc12,"[114.089293817021, None, None, None, None, None, None, None, None, None, None, 85.7340446340221, None, None, None, 104.207282085038, 107.618421009022]"
C=C/C=C/CCCC(C)=O,"[None, 115.342429289961, None, None, 70.1379359480191, 84.5518176780107, 84.4777716159836, 85.667528679976, None, 110.301649492989, None, 107.036092656994, 107.927155437027, 106.720455630006, 79.6365396809718, None, 97.4490101550149, None, 90.7340363460254, None, 95.0437681580237, None, None]"
C=CC(=O)[C@@H]1CC1(C)C,"[None, 94.6691452850064, None, None, None, None, 96.9087249059879, None, None, 108.318093544039, None, None, None, 107.618421009022, None, None, None, None, None, None, None]"
O=C1CN(O)C(=O)CN1O,"[None, None, None, 73.9236977449848, None, None, None, None, None, None, 84.1546044809791, None, 82.2978053499587, None, None, None]"
O=C[C@@H]1CCC(=O)C1,"[None, None, None, None, None, None, None, None, 88.7573829960222, None, 98.3727034030013, None, 90.9668421850084, None, 91.0986190750324, None]"
N#C[C@@H]1NC[C@@H]2CC[C@@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 95.1447971070183, 90.1642581740372, None, None, 97.6868360660208, None, 97.5600792480198, None, None]"
CC(C)N1CCCNC1,"[80.5545853480438, None, None, None, None, None, None, None, None, None, None, None, 90.6461850860332, None, None, None, 89.6227179070133, None, 99.2606286380067, None, 94.9690945870339, None, 97.819867974006, 88.7266350550285, None]"
C[C@]1(N)CC[C@@]1(C)N,"[None, None, None, None, None, None, None, None, 99.3572650240124, None, None, 99.3654226410275, None, 100.384497256916, None, 100.386379784018, None, 99.3829928929118, None, None, 99.328399610014, None]"
C[C@@]1(N)CC[C@@H]1N,"[None, None, None, None, None, None, None, 101.992802824029, None, None, 99.3892679830386, None, 100.043132361029, None, 100.314216249022, None, None, 98.9738570250174, None]"
C#C[C@@H]1[C@@H]2C=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 128.900388744044, None, None, 112.88886910002, 113.069591692027, 83.552823350036, None, None]"
O=C(O)[C@H]1NC[C@@H]2CC[C@H]12,"[None, 110.641759371022, None, None, None, None, None, None, None, None, None, None, None, 96.1030033500246, 92.5054942530116, None, None, 97.4785030780118, None, 97.5010934020261, None, None]"
CC1(C)CCCC(C)(C)O1,"[81.0082743550042, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.3197433010202, None, None, None, None, None, None, None, None, None]"
C=N/C=C/c1ccc[nH]1,"[None, 89.0102691229901, None, 127.266355307997, None, None, None, None, None, None, None, 104.524174130022, 105.897163822016, 117.188560768008, 117.647897356025, 118.110371489035, 86.9984752690043]"
O=C1CCN1CCO,"[None, None, None, None, 100.640520929018, 82.4270722040247, 99.5179073279992, None, 100.164869107042, None, 97.1540809250461, None, 90.9310741720273, None, 93.9098593950329, None, 106.450626760045]"
CC(C)=C1NC(=O)C(=O)O1,"[102.480377316939, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 85.3512641439541]"
COc1cncc(N)c1C,"[66.7136193350682, 101.71983640904, None, None, None, None, 106.309437235081, None, 106.453764305037, None, 96.6953718460628, None, None, 105.1008549011, 106.005095370064, 92.4232905740765, None, 89.3227686050572, None, None]"
CC/C(C)=C(\C#N)C(C)=O,"[73.6275134970192, None, 99.9301807410284, None, None, None, 90.8105924440105, 89.1665188640237, None, None, None, None, 81.3803871920277, None, 84.9973490680272, None, None, 94.8617905480194, None, None]"
C=C[C@H](C)OCC(=O)O,"[None, None, None, None, 80.8256692360015, 89.0767850770006, None, 109.554286274021, 109.626449809017, None, 107.839304177035, None, 102.066221377022, None, None, 85.5476744610289, None, None]"
CC(C)(C)[C@]1(O)C=CCC1,"[87.0555785880028, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7864894679955, None]"
CC(=O)[C@@H]1CCC(C)(C)O1,"[85.0933579449989, None, None, None, None, None, 84.5480526240202, None, None, None, 93.7360394020081, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C=NCCOCCO,"[None, None, 96.3031787210543, 82.617207431044, 90.2081838040333, 90.40333910304, 87.3687055790327, 98.7830942890353, 95.1968803540651, None, 98.5666036840468, None, 97.6585981610564, None, 93.8094579550367, None, 106.394150950045]"
C/C=C/CC(=O)C(C)C,"[101.712306300988, None, 93.7372944200049, 68.4675069900275, None, 81.1921344920037, 78.7674397159902, None, 86.6978984580142, None, None, 106.298142073038, 107.840559195032, 78.0640021270184, None, 85.9235523520073, None, None, None, None, None, None]"
CNc1cnc(C)nc1,"[75.7309236649877, None, None, None, None, None, None, None, None, 91.2266309109945, None, None, 89.3208860780263, 103.849601955013, None, None, None, None]"
O=C(O)C1=CCCNCC1,"[None, 109.632097390003, 104.291995800002, None, None, None, None, None, None, None, None, 105.518775895008, 81.8152509290356, None, 90.7861195930366, None, 94.584431570042, 91.4713594210187, None, 86.3019402790151, None]"
O=C(O)C1=CCNCCC1,"[None, 109.616409665007, 103.718452574023, None, None, None, None, None, None, None, None, 107.585790541033, 67.4302346130068, None, 94.341585587013, 89.8956843220019, None, 97.5751394640175, None, 84.5926057630147, None]"
O=C(O)[C@@H]1CCCCNC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.0379917600182, None, 96.1105334580413, None, None, None, 93.471858113033, None, 94.325897862017, 88.7900134640469, None]"
C#CCN1CCC(C)CC1,"[None, 115.019262154992, 69.5167020379824, None, None, None, 88.9657159839956, None, None, None, None, 78.5427914940224, None, None, None, None, None, 95.6329991089985, 100.493056313998, None, None, None, None, None, None]"
C#CCN1CCCC[C@@H]1C,"[None, 116.741146850996, 69.2336954789835, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCN1CCC[C@H](C)C1,"[None, 115.011732047011, 73.7310524820075, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCNC1=NCCN1,"[89.4915685260234, 77.4747711760079, 87.0053778679869, 109.320225417006, None, None, None, None, None, 99.8429569899989, None, 93.2497199270232, None, 91.4211587010028, None, 95.2401784749915, 87.6291218140172, None, 91.4286888090194, None, 90.7516065980167]"
COC=C(OC)OC,"[46.7142799960533, 93.514528724961, None, 99.0253127630301, 36.7764199630325, None, None, 94.9138737950306, None, None, 105.376958861045, 96.2285051500288, None, None, None, None, None]"
CC[C@@H]1N=C(C)OC1=O,"[91.2485937260104, None, None, None, 109.741911464975, None, None, None, None, 100.516274147011, None, None, 98.3595257139989, None, None, 93.752982145001, None, None]"
C1=CO[C@]2(CC1)CCCO2,"[None, None, None, None, None, None, None, None, None, None, None, 111.960155780046, None, None, None, 83.9726268710462, None, 98.335052863025, None, 96.7581227460471, None, 93.4574254060338, None]"
C[C@@H]1COO1,"[None, None, None, None, None, 100.408342598998, None, None, None, 94.9527793530037, None]"
C=C(C)C1=CCCC[C@@H]1C,"[None, 89.1188281800371, 107.265133442022, None, None, None, None, None, None, None, None, None, None, None, None, 105.225101683036, None, None, None, None, 97.4891707310205, None, None, None, None, None]"
C#C/C(CC)=C(\C#C)CC,"[None, 134.130676259001, None, 73.4938540800356, None, None, None, None, None, 125.931016156015, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C(=N)N)CC1,"[None, 101.490795623976, None, 102.194860722018, None, None, None, 98.114169695012, None, None, 95.4027033060092, 100.122826004006, None, None, None, None, None]"
CC1(C#N)CC1,"[93.4806432390108, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@]1(N)CNC1=O,"[None, None, None, None, None, None, None, None, 95.7114377340501, None, None, 102.140267439049, None, 99.3353022090322, None, 111.695974491036]"
C/C=C/[C@H](O)C(=O)O,"[100.554552195986, None, None, None, None, None, 109.064829254008, 87.1390372850061, None, None, 104.522919112026, 108.843946086031, None, 105.698243469054, None]"
CO[C@H](C)OCCCO,"[82.2752150260157, None, None, None, 85.0375096440329, 87.8192570410009, None, 97.1465508170295, 95.0588283740213, None, None, None, 102.118304624033, None, None, 92.7270049300231, None, 99.5599504310357, None, 90.9693522210377, None, 105.23137677302]"
C=C=COC(C)C,"[None, None, None, None, 87.2218684730467, None, None, None, None, 95.1410320530278, None, None, None, None, None, None]"
C=C=COCCC,"[None, None, None, None, 86.2385618699968, 90.4485197509972, None, None, None, 94.2098086970247, None, 98.0614589390024, None, 100.041249833998, None, None]"
c1nnc2c(n1)CCCN2,"[None, None, None, None, None, None, None, None, None, None, None, 109.879963445019, 85.1856017680157, None, 98.9619343540475, None, 89.2198571290317, None, 97.4000644530314]"
CN(C)/C=N/c1ncn[nH]1,"[83.4549319460335, None, 104.193476887037, None, 112.134603282034, None, None, None, None, None, 91.3728405080177, None, None, None, None, None, 106.374698171023, 115.390119974019, 98.2961473050163]"
CC1(C)C[C@@H]1CC=O,"[95.8670599660139, None, None, None, None, 81.2373151399966, None, None, None, None, None, None, None, None, 107.342317049006, None, None, 85.2960433519865, None, 89.0730200230101]"
CC(=O)C[C@@H]1C[C@@H]1C,"[85.3474990899993, None, 80.5395251320105, None, None, None, None, None, 95.0939688780396, None, None, 87.3605479620176, None, None, 107.217442758035, None, None, 96.8422089520131, None, None]"
C=CC[C@H](CC(C)C)OC,"[None, 99.2468234400059, None, None, 85.8827642670033, 86.9551771480066, None, None, 84.7149700179555, None, None, None, 84.1244840490195, None, None, 97.3304109539933, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)c1cccc(N)n1,"[77.4615934869699, None, 96.0609602469881, None, None, None, None, 106.765636277999, None, None, None, None, None, 85.5150439930043, None, None, None, 113.074611764015, 110.040605749006, 112.448357781991, 96.8189911190004, None]"
Nc1ccnc2c1CCC2,"[108.123565753995, None, None, None, None, None, None, None, None, None, None, 97.3046830850226, None, 113.051393931002, 106.084789013006, 86.425559552024, None, 95.3336773160051, None, 88.1066561630244, None]"
C=CC(C)(C)C(=O)CC,"[None, 86.1274927769918, 67.7759920719542, None, 66.0679125739863, None, 82.3837740829557, 83.7705689730213, 108.696481471011, None, 105.736521517993, None, None, None, None, None, None, 88.7937785180017, None, 100.370692058986, None, None]"
CCOC(=O)CNOC,"[90.4805227100234, None, 102.844332536983, None, 88.3237742769756, 65.0858609890046, 56.3264628580047, 54.5681826400209, 101.513385948026, None, None, 96.2956486130376, None, 83.7787265900364, None, 82.2118366170331, 95.5740132630404, None, None]"
CONCCC(=O)OC,"[54.4784488529621, 56.5404434269995, 69.6271436219889, 81.6150755580059, 94.6565951050024, None, 101.700383629982, 94.9396016639656, 95.4723568050117, None, None, 80.9116379689984, 93.6657583940072, None, 93.854638602994, None, None, None, None]"
CCC(=O)NOC,"[86.5868293650449, 87.2971695529993, None, 77.8625717380276, 62.213752296015, 60.917946211005, 100.486153715016, None, None, 91.8560224380106, None, 86.9991027780384, 97.1879664110319, None, None]"
C/C=C\Cc1cccnc1,"[100.482388661025, None, 87.7427009429802, None, None, None, None, None, None, None, 86.1814585509983, None, None, None, None, 76.7870213119965, None, 110.342437577993, 111.925642784991, None, None]"
CC(=O)c1cnc(C)[nH]1,"[88.1242264150157, None, 110.512492516992, None, None, None, 110.813069328017, None, None, 95.0632209370102, None, None, None, 89.8222657690089, None, None, 97.3109581750067]"
CC/C=C\c1ccncc1,"[73.2503805880439, 97.4985833659967, None, 112.87067133903, None, None, None, None, None, None, None, None, None, 80.6273763920384, None, 103.660094237028, 100.922899979019, 112.388744427034, 105.907203966026, None, None]"
CC(=O)C1=CC=CN[C@@H]1C,"[None, None, 102.945361486013, None, None, None, None, None, None, None, 95.682572320016, None, None, None, 115.140371392007, 108.048264674007, 82.9077440980239, None, 101.044009216034, None, None]"
C=CCCc1cnccn1,"[None, 100.167379143036, 65.4347559929798, 100.069487738998, None, None, None, None, None, None, 109.751324100023, None, 105.89151624103, None, None, 87.513032649025, None, 106.700375342021, 107.05805547201, 106.356500410033]"
C=C1C=C(CC)C(=O)N1,"[None, None, None, 110.757848535979, 74.6974163419932, None, None, None, None, 112.590174816025, None, 116.052769478022, 81.4481581639993, None, None, None, None, 102.511752767002]"
CC(C)=C1C=CC(=O)N1C,"[97.0850549349707, None, None, None, None, None, None, None, 80.4403787099755, None, None, None, None, None, None, None, None, 117.519885520028, 93.3225109710177, None, None]"
CCc1cc(C=O)c[nH]1,"[77.0273572590318, 109.016511060988, None, None, 107.72195999401, None, None, None, None, 99.6013660250382, None, None, None, None, 118.557157897013, 90.0331087930116, 118.234618271042, 95.2985368120225]"
COc1cncc(C)c1,"[69.0881133909587, 102.030453364005, None, None, None, None, 103.85901458999, None, None, 96.7204722059994, None, None, 106.84219237602, 106.410466184004, 90.2703071950191, None, None, 112.657945787997]"
O=Cc1cc(C=O)ncn1,"[None, 91.4795170380338, None, None, None, None, None, None, None, None, None, 117.224328781025, None, 108.432300182]"
O=Cc1ccc(C=O)nn1,"[None, 94.8875184170258, None, None, None, None, None, None, None, None, None, 113.614269504008, None, None]"
CCOC(=O)C[C@H](N)CC,"[90.0745243869784, 94.7758218149868, 100.568357394022, None, 93.3821243260099, None, None, None, 89.5574569709998, 101.456282629028, None, None, 96.0873156250285, None, 92.5669901350347, None, None, 99.9352008130157, None, None, None, 99.0334703800095, None, None]"
CC(=O)N[C@H](CN)C(=O)O,"[94.2920123759955, None, 101.532211217979, None, None, 90.2665421409573, None, None, 113.525163226019, 97.2488347840209, None, None, 109.765129298024, None, 92.2388029279716, None, None, None, None]"
CCC#CCC(C)(C)C=O,"[None, 123.753559925984, None, 124.51410083399, 63.5126959259814, 77.5274819319819, None, 82.2614098280149, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)Cn1cc(O)cn1,"[88.6274886330292, None, 81.5083990280256, 88.3783675600161, None, None, 113.193838473999, None, None, None, None, None, None, None, None, None, None, 92.0781606240205, None, 118.607358617028, 79.3340803430221, 115.157941643998]"
CCCn1cc(O)cn1,"[90.842595403001, 82.7546319020181, 87.9554264940138, None, None, 113.164973060001, None, None, None, 100.971845681038, None, None, 97.7207215520423, None, 91.5435229560505, None, 118.246540942012, 79.2688194070441, 115.093935726017]"
CCCCn1cc(O)cn1,"[90.0487965180433, 89.0893352570045, 82.9748875610327, 87.8104719149874, None, None, 113.178778258001, None, None, None, 98.8508652610425, None, None, 97.8462233520464, None, 98.0137682550158, None, 91.2680465050326, None, 118.257208595021, 79.2769770240236, 115.118408577027]"
Cc1coc(C(C)(C)O)c1,"[109.98475744804, None, None, None, 104.681678889017, None, None, 82.125240375002, None, None, 90.4071041570304, None, None, 117.932786442019, None, None, None, None, None, None, None, None]"
C=CCCCC(=O)CCO,"[None, 100.163614089045, 77.9090074040174, 84.0234551000249, 87.8148644780477, None, 87.0179280480266, 83.499485085028, 97.5519216310047, None, None, None, 84.9440108030192, None, None, None, 90.1950061150309, None, None, None, None, None, None]"
C=C/C=C(\C#N)C(=O)OC,"[None, 121.241013890014, None, None, None, 100.899054637008, None, 97.0580720480032, 95.7534808370153, 110.52943526002, None, 109.349090831004, 110.651799514997, None, None, None]"
COC(CC(C)(C)C)OC,"[None, 85.5539495510131, 85.2044270380038, 83.0301083529289, 83.603651578979, None, None, None, None, None, None, None, 92.3737173629163, 96.2579980730256, None, 99.7544782210083, None, None, None, None, None, None, None, None, None, None, None]"
CCC1CC(=O)NC(=O)C1,"[89.2593901960389, 86.4914479970003, None, None, None, None, None, None, None, None, 99.6283489120414, None, None, 96.9181375409998, None, 95.3506200590337, None, None, 118.69144482303, None, None]"
C[C@H](N)CNC(=O)O,"[None, None, None, None, 106.115536954, None, 111.280563533014, 100.781710454019, None, None, None, 105.410216838033, None, 91.5893311130419, None, 109.486515302014, 112.302775694037]"
C[C@H](CN)NC(=O)O,"[None, None, 88.3281668400358, None, 105.670005564019, None, 110.616031502016, 100.904074709031, None, None, None, 90.8764808890225, None, 103.489411789031, None, 108.777430132021, 111.553529948038]"
N[C@@H]1CC[C@@H]2C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 99.3409497900179, None, None, 97.8506159150353, None, 94.3509982220249, None, None, 106.817092016012, None, None, 93.9042118140115, None]"
CCN[C@@H]1CCC[C@@H]2C[C@@H]21,"[81.2994385309824, 82.905861570993, None, None, None, None, None, None, None, None, None, 100.284723326025, None, None, None, None, 94.4802650760196, None, None, None, None, None, None, None, None, 106.453136796003, None, None]"
N[C@@H]1CCCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, 99.0046049660467, None, None, 99.4677066080189, None, 97.0197939990285, None, 98.4160015240347, None, 96.770672926051, None, None, None, None, None]"
N[C@@H]1CCC[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, 99.5310850170373, None, None, 96.3119638470321, None, 95.8689424930448, None, 93.4781332030172, None, None, 106.391013405017, None, None]"
N[C@@H]1CCCC12CC2,"[None, None, None, None, None, None, None, None, None, 98.7874868520242, None, None, 95.5815433710214, None, 94.5706263720055, None, 93.0897051320348, None, None, None, None, None]"
CO/C=C/COC,"[64.1389499080054, 101.616924933014, None, None, 71.217251428005, 85.5859525100036, 97.7338992410447, None, None, 109.485887792944, None, 82.5469264230431, None, 95.1284818730595, None, None]"
CC[C@@H]1O[C@@H]1/C=C/C=O,"[87.4565568389892, None, None, None, None, None, 98.1606053610018, None, None, 100.408970108032, None, None, 95.2759464880082, None, None, None, 107.761493061017, 111.865401921036, 89.5875774030307]"
CN(C)n1cccc1,"[67.5224784359879, None, 58.5208618310288, None, None, None, None, None, 93.4944484370473, None, None, None, None, None, 117.443329422042, 116.900534137022, None, None]"
CC(C)n1[nH]c(=O)cc1N,"[None, None, None, None, None, None, None, None, 113.32687038202, None, None, None, None, 94.0466563569729, None, None, None, 81.9112598060072, 119.711774457022, 94.8636730750147, None]"
CCn1[nH]c(=O)cc1N,"[None, None, None, None, None, None, None, 113.655057589047, None, 101.416749562056, None, None, None, None, 81.7512450110188, 119.709264421029, 94.8115898280392, None]"
COC1OCC(C)(C)CO1,"[91.0339856480172, 92.4948266000029, None, None, None, 89.1916192240317, None, None, None, None, 95.9781290590189, None, None, 96.349614387044, None, None, 101.067227049011, None, None, None, None, None, None, None]"
C[C@H](CO)N(CCO)N=O,"[None, None, 95.2784565239305, None, 68.2008156650231, 73.9525631589832, 94.5681163360118, 41.8115521790185, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(CCO)CC(=O)N1,"[None, None, 86.3144904590191, 94.8291600799948, None, None, None, None, None, 100.715822009007, None, None, 98.6676326330058, None, 92.8882747430083, None, 104.163356455006, 100.864541642024, None, 107.314706653004]"
NN1CCN(N)[C@H](CO)C1,"[66.3816670740146, None, None, None, 64.5098077269965, None, None, 97.8581460229807, None, None, None, None, None, None, None, None, 76.0045175890103, None, None, 92.9767535119989, None, None, None, None]"
C=C1CCC(C)(C)C1,"[None, None, None, None, 85.8695865780366, None, None, None, 109.829762725003, None, 83.7975518600245, None, 96.8553866410155, None, None, None, None, None, None, None, 84.483419197005, None]"
O=C1OCC[C@@H]1CCO,"[None, None, None, None, None, None, 87.4440066590209, 95.5401277770189, None, 95.9153781590346, None, 97.8343006810052, None, None, 96.328906590025, None, 89.9396099520337, None, None]"
CC(C)(O)[C@@H]1CCOC1=O,"[84.9189104429756, None, 96.6784291029986, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8695700020076, None]"
CCNC[C@@H]1CCCCO1,"[82.1108076680028, 83.3683357039667, 85.61168037901, None, None, None, None, None, None, None, 100.41148014399, None, None, None, None, 93.7259992579978, 91.1105417460023, None, None, 98.9198912510109, None, 97.5356063970103, None, 98.8157247569886, None, 94.9967049829998, None]"
CC1C2(C)CCC1(C)CC2,"[94.0705016989841, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@]1(C)CO1,"[88.9305754799773, 87.3724706329875, 86.7411965790118, None, None, None, None, None, 100.442855594018, None, None, 96.6890967560073, None, 96.8779769650298, None, 97.3893968000227, None, 99.1169290770128, None, None, 103.092198592035, None]"
O=C(O)[C@@H]1CC=NN1,"[None, 110.04060574897, None, None, None, None, None, None, None, None, 79.4470319629866, None, None, 87.5720184950187]"
C[C@]1(C(=O)O)CC=NN1,"[None, None, None, 110.499942336988, None, None, None, None, None, 101.195866394007, None, None, None, 82.2952953140007, None, 111.003204555001, 88.4862991080289]"
CC(C)C1(O)CCC1,"[88.2139602020388, None, 84.2744586999976, 98.1850782120113, None, None, None, None, None, None, None, 95.8896502900282, None, None, None, 101.61880746001, None, None, 98.6356296740152, None, None, None]"
CC(=O)OC[C@@H]1CCOC1,"[None, None, 100.469838480986, 93.6808186100048, None, None, None, None, None, None, 97.2733076349948, None, None, 96.1965021910026, None, None, None, None, 92.3429694219939, None, 92.0179197599942, None]"
COCOCCC(C)C,"[85.1423036469823, 89.9314523350186, 90.2728172310128, 85.4315852960367, 86.8779935410232, 87.2908944630151, 87.9265610800153, None, 95.494947129026, None, None, None, None, 94.4175141760354, None, 99.0240577450333, None, 94.8260225350384, None, None, None, None, None, None]"
CC(=O)CCC[C@H](C)C#N,"[None, None, 83.8734804489755, 84.0793034010266, 91.0967365480014, None, None, None, None, 95.04125812203, None, None, None, None, None, None, None, None, None, 101.815845286012, None, None]"
C[C@H](N)[C@H](C)CO,"[None, None, None, None, None, None, 100.22008989901, None, None, None, 100.17365423302, None, None, 99.3528724610235, None, None, 91.3144821710224, None, 105.139132950039]"
C=C1CCCC[C@@H]1CO,"[None, None, None, None, None, None, None, 96.1199460929818, None, 108.458028051007, None, 85.5715198030044, None, 97.9202694140022, None, 97.668010795997, None, 96.9106074330188, None, None, 91.7474633809993, None, 104.527939184013]"
CC1=CCCC[C@@H]1CO,"[100.491801295966, None, None, None, None, None, None, 95.8394495700123, None, 87.9987246150115, None, None, 107.457151196001, 84.2148453450054, None, 97.525566253, None, 97.0775248270254, None, None, 92.3247716610042, None, None]"
CC1=COC(=O)C1,"[110.132222063024, None, None, None, None, None, None, 86.4512874210304, None, None, 116.040219298018, 76.5379002390191, None]"
CCC1=COC(=O)C1,"[75.5683988340413, 108.419122492998, None, None, None, None, None, None, 100.673151397043, None, None, None, None, 116.392879356019, 76.8974628960387, None]"
Cc1ccc(C=O)c(=O)[nH]1,"[106.409211166007, None, None, None, 103.350104791026, None, None, None, None, None, 87.6586147370498, None, None, 115.202494782993, 111.810181128997, 92.2500980900144, None]"
Cc1nonc1CO,"[113.943711728996, None, None, None, None, None, 85.4177800980002, None, 93.3156083720352, None, None, 81.1482088620432, None, 104.310821070026]"
CCOC(=O)N(C)CC#N,"[90.7685493410096, 93.3971845420075, 99.7488306400226, None, 98.7661515460067, None, None, None, None, 101.567351722068, None, None, 96.549789758038, None, 94.1150548380499, None, None, 82.3869116280547, None]"
CC(C)COC(C)C,"[89.4451328599266, None, 83.6425571369878, 86.6056546349974, 85.1975244390212, 85.4755109260328, None, None, None, None, 96.2667831990035, None, None, None, 93.3595340020313, None, 93.0206791420307, None, None, None, None, None, None]"
Cc1ncn(C)c1C(=O)O,"[109.386741371016, None, None, None, 83.7172307079776, None, None, None, None, None, 89.6471907579872, None, None, 115.670616496988, 94.4733624770014, None, None, None]"
NCC12CCCN1CCC2,"[88.4724939100281, 74.1608961469923, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)CN(CO)CO,"[None, 110.424641256999, 88.3275393310017, None, None, 95.9342034290584, None, None, None, 74.1012827920358, None, 95.4121159410211, None, 103.955650976067, None, None, None]"
C1=C2CO[C@@H]3CCN(C1)[C@H]23,"[None, None, None, None, None, None, None, None, None, None, None, None, 114.988514213998, 83.1838480580045, None, None, None, None, None, None, None, None, None]"
CC(C)(C)N=C=NC(N)=O,"[81.0114118999606, None, None, 82.1139452129592, None, None, 80.5740381269947, 103.714060010999, None, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)NN1CCCN1,"[103.367047534019, None, 80.6116886670424, None, None, None, None, None, None, 110.874565210005, None, 86.3264131300246, 95.1617398500112, None, 103.294883999023, None, 96.6734090310113, None, 76.7368205920163]"
N=NC12CCC(C1)C2,"[None, 63.4373948459932, None, None, None, None, None, None, None, 63.5327762140021, None, None, None, None, 107.203010051001, None, None, None, None]"
CC[C@H](CO)OC(C)(C)C,"[90.0494240270061, None, None, 96.6106581309913, None, 85.1410486289855, 84.8900450289771, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)c1cnc(C)o1,"[None, None, 106.551655708969, None, None, None, 113.99077490402, None, None, 94.8090797920098, None, None, 117.705628184022, 89.5737722050299, None, None]"
N#CCN1CCC(O)CC1,"[None, None, 75.1987960329757, None, None, None, 96.4851563309872, None, None, None, 81.2624155000046, None, None, None, None, None, 92.5989930939896, None, None, None, None, None]"
O=C1C[C@@H]2C[C@@H]2CN1,"[None, None, None, None, None, None, None, None, None, 90.1347652510047, None, None, 110.155439896001, None, None, 88.3068315340183, None, 112.086285089013]"
COC[C@@H]1C=CC(=O)O1,"[85.1510887729958, 86.8221452399858, None, None, None, None, None, None, None, 96.177049412016, None, None, 95.424038611991, None, None, 115.301013695994, 117.484117507011]"
COC(OC)c1ccoc1,"[None, 78.1474608239861, None, None, 104.824123431978, None, None, None, None, None, None, None, None, 86.752491740912, None, None, None, 119.415590209021, 117.839915110004, 116.482613143007]"
CC(=O)C1=CCC=C(C)C1,"[84.5794280740123, None, 96.87170187501, None, None, None, None, 101.764389547999, None, None, 95.6813173020192, None, None, 107.300901455003, 71.4513122850204, None, 109.507850607996, 88.7944060270001, None, None, 78.7599096080092, None]"
CC(=O)C1=CCCC(C)=C1,"[None, None, 96.0233097070118, None, None, None, None, 102.647294710981, None, None, 95.0174127800189, None, None, None, 69.9082676540282, None, None, None, 81.230412541014, None, None, 109.197861162029]"
CC(=O)C1=CC=C[C@H](C)C1,"[None, None, 97.9723526609777, None, None, None, None, None, None, None, 95.6085262580246, None, None, None, 110.155439896001, 108.976350485018, None, None, None, None, 77.8870445890015, None]"
C[C@@H]1OC(C)(C)NC1=O,"[None, None, None, 83.8508901249969, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.140259151016]"
CC(=O)C1=CC(C)=CCC1,"[None, None, None, None, None, 102.831782356979, None, None, None, None, 95.5539329750197, None, None, None, 87.0963666730069, None, None, None, None, None, 77.7527576630195, None]"
C=CC=C1OCCO1,"[None, 120.736496654003, None, None, None, None, None, None, 110.368792955998, None, 101.825885430022, 113.557166185009, None, None, None, None]"
CCN(CC)C(CO)CO,"[78.3212808168682, 75.1429477319741, None, None, 76.8585573379943, 81.8321936719928, None, None, None, 99.4852768600103, None, None, 87.3919234120097, None, None, None, None, None, None, 93.6444230879897, None, None, None, None, None, None]"
CN(C)C(CO)CO,"[79.6974080539608, None, 81.2329225770077, 79.0805667069844, None, None, None, 90.9122489020035, None, None, None, None, None, 90.8338102769875, None, None, None, None, None, None]"
CCNC(CO)CO,"[83.2855045159619, 85.5690097669751, 86.2925276440032, 81.0421598409899, None, None, None, 100.579025046995, None, None, 91.1839602989952, None, 95.0211778340094, 91.2768316310105, None, None, None, None, None, None]"
COCC(N)COC,"[None, None, 79.8436176510197, 90.2897599739344, None, None, None, None, None, None, None, None, 91.3075795720398, 102.945361486049, None, None, None, None, None, None]"
CO/C=C1/CC=CCC1,"[57.3191820959952, 98.6682601419685, None, None, None, None, None, None, None, 95.4058408510013, None, None, 106.467569503003, 74.5863472489882, None, 108.15619622202, 107.694349598008, 83.5973764889949, None, 81.9896984309875, None]"
Cc1cccc2cnnn12,"[111.839046543031, None, None, None, None, None, None, None, None, None, None, 88.0093922680202, None, None, 113.800012168038, 111.904307479045, 113.457392254047, 117.85811287103]"
CC(C)=C1C=CNC=C1,"[98.2145711349725, None, None, None, None, None, None, None, None, 74.209214340013, None, None, None, None, None, 110.328632380028, 110.440328982031, 64.7419860570167, None, None]"
CC1(C)CNCC(=O)N1,"[81.8899244999897, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.9023292870163, 80.1831000200187, None, 107.068095616056]"
CC1(C)CNC(=O)CN1,"[84.3874103200334, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.6581077570031, None, 110.107121703016, 79.3353353610189, None, 94.1439202520127]"
CCCCNCCC(C)C,"[89.1363984320284, 87.5287203739497, 80.550820293982, 82.3285532909524, 81.4142726779779, 80.1429394439774, 85.4297027690058, 87.0599711509917, None, None, None, None, 96.978378405026, None, 97.3743365839894, None, 90.1849659709849, None, 92.1158111639968, 89.4482704049901, None, 97.1747887219938, None, 94.7538590000066, None, None, None, None, None, None]"
CCCNCCC(C)C,"[89.3535165460153, 80.4021006610008, 82.5450438960122, 82.2432120670252, 80.1912576370337, 85.42405518802, 87.1133094160354, None, 100.130983621056, None, None, 97.1929864830192, None, 90.3098402620263, None, 92.1484416320214, 89.4683506930464, None, 97.1521983980152, None, 94.7889995040249, None, None, None, None, None, None]"
CCCCCCNC(C)C,"[89.2374273809873, 87.495462396998, 87.6316318500109, 87.7050504029682, 79.7350585940084, 82.7408267039816, 81.6495885529901, 81.5799350539876, None, 100.038112289006, None, None, 97.0398742870134, None, 97.3329209900226, None, 96.1764219030176, None, 97.3799841650108, None, 89.7362970360119, None, 93.4844082930013, 89.5342391380227, None, None, None, None, None, None]"
CCCCCNCC(C)C,"[89.2838630470485, 87.4232988620018, 87.7903916270024, 80.4548114170104, 81.9721281790319, 82.9522972369827, 79.0535838200169, 87.9924495250273, None, 100.12721856703, None, None, 97.0630921200262, None, 97.2387946400106, None, 97.36617896701, None, 90.5344884840299, None, 92.4239180830393, 90.5602163530363, None, 96.0490375760182, None, None, None, None, None, None]"
CC1=NCC[C@@H]1C,"[100.503723966971, None, None, None, None, None, None, 91.0766562600165, None, None, 85.3004359150111, None, 95.7992889940067, None, None, 99.7915012520218, None, None]"
O=Cn1ccoc1=O,"[None, 80.127251719017, None, None, None, None, None, None, None, None, 120.035569101025]"
O=N[C@]12C=C[C@H](C1)ON2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 75.2126012310122]"
C=CC1=C[C@@H]2O[C@@H]2C=C1,"[None, 114.36226023201, None, None, None, None, None, None, None, None, 108.842063559, None, 98.7310110419884, 111.26801335301, None, None, 109.857373121005, 109.069221816997]"
C=CCCC/C=C/C=C/C,"[None, 98.9016934900212, 74.7865226199822, 69.0435602519999, 100.315471267019, None, 115.782313098991, None, 102.295889671012, 109.53044093201, None, None, 83.8734804490112, None, 97.7276241510249, None, 78.3332034880165, None, None, 107.662974148016, 107.903937604014, None, 81.4544332540192, None, None]"
C=C[C@H](O)C#CC(C)(C)C,"[None, None, None, None, None, 120.600954710025, 75.7754768039822, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCC[C@H](O)C(C)C,"[None, 98.2578692560059, 74.2349422090194, None, None, None, 87.2852468820294, None, 109.248061882009, None, 105.623569897993, 82.5757918370059, None, 96.2818434150011, None, None, 102.98928711601, 94.153960396023, None, None, None, None, None, None]"
O=C1OCC/C1=C/O,"[None, None, None, None, None, None, 119.255575413997, None, None, None, 82.8399731260166, None, 108.230869793009, 94.5110130170133]"
CC1=N[C@H](C(C)C)C(=O)O1,"[109.680415583024, None, None, None, 89.6164428170292, None, None, None, None, None, 93.7065464790112, None, None, None, 96.463193516007, None, None, None, None, None, None]"
C=C/C=C/CCCCC=O,"[None, 114.957766272969, None, None, 68.9877119509982, 88.3055765159858, 81.600642850971, 84.2882638979984, None, 110.061313546025, None, 107.071860670011, 108.133605898005, None, 77.7709554240092, None, None, None, None, None, 88.3639348530168, None, None]"
O=C1C=C(O)C1,"[None, None, None, 121.216541038969, None, None, None, 86.2542495949928, 91.6219615809952, None]"
CCC/C=C/CCC=O,"[89.6195803619856, 73.9820560819801, 99.9213956149792, None, 99.7193377170257, 68.2315636059811, 84.5995083620329, None, 100.533844399002, None, None, 97.3561388229997, None, 84.0667532209869, None, 107.443973506999, 105.915361583006, 84.3528973250135, None, 89.0623523700013, None, 89.1527136659872]"
CC(C)C[C@H](C)CCC#N,"[86.4644651099971, None, 85.2521177220261, None, None, None, 82.9868102320026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCc1nnnn1C,"[85.7905204439865, 87.2865019000262, 80.0387729500264, 116.206509183026, None, None, None, None, None, None, 96.1463014710223, None, None, 94.792764558051, None, 91.8422172400455, None, 95.4754943500394, None, None]"
Cc1nn(C)cc1C(=O)O,"[111.453756017005, None, None, 97.5324688519825, None, None, None, None, 111.909955059995, None, 91.9388536260155, None, None, 93.6864661909906, None, None, 118.565315513992, None]"
CC1=NCCCN1C(C)C,"[93.0570746639745, None, None, None, None, None, 77.0675178350018, 80.3751177739619, None, None, None, None, None, None, None, 98.6525724169724, None, None, None, None, None, None, None, None, None, None]"
C=CCO[C@H](C=C)CO,"[None, 95.8720800379656, 72.8374796659806, None, None, None, None, 97.7106814079963, 109.703005907002, None, 106.281826839008, 79.8712280469857, None, None, 107.515509532996, 109.199743688989, None, 93.8627962200091, None, 104.352864172991]"
C=CCOC[C@H](O)C=C,"[None, 96.3734597290195, 70.0005114769737, 86.9376068960153, None, None, None, None, 109.753206627018, None, 107.398792859006, 80.466734088016, None, 95.3085769560328, None, None, 104.310821070026, 107.653561513004, 109.385486353019, None]"
COC[C@]1(O)CCCC1=O,"[87.2155933830269, 85.6530959730125, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.1775646800237, None]"
CC1=CCC(C)(C)C(=O)C1,"[101.207161556015, None, None, None, 75.5539661270064, None, None, None, None, None, 88.448648568017, None, None, 108.673263638034, 83.7460961220117, None, None, None, None, None, None, None, 80.0237127339931, None]"
CC(C)(C)CC1(C)CC1,"[83.4812873240026, None, None, None, 92.3536370750027, 92.8550167660209, None, None, None, 98.5559360310381, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#Cc1ccn(CO)c1,"[None, None, None, None, None, 85.137283574995, 91.8196269159955, None, None, 119.309541188003, 118.653794283018, None, None, 104.553667053019, 119.267498085003]"
C=CCn1cc(C=O)cn1,"[None, 93.9261746289561, 87.8010592800112, None, None, 107.052407890988, None, None, None, None, 110.019897952023, None, None, 79.7984370029911, None, 118.796866335014, None, 115.650536209003]"
CCO[C@@H]1CCC[C@@H]1O,"[87.6598697550109, 84.9440108029836, None, None, None, None, None, None, None, None, None, None, 93.8220081350051, None, None, 95.7403031480129, None, 95.0889488060166, None, 96.2498404560106, None, None, 103.744807951993]"
C[C@H](CO)C1OCCO1,"[None, None, 96.6991369000176, None, None, None, None, None, None, 101.660223054012, None, None, None, 92.9667133680243, None, 103.797518708002, 92.7276324390215, None, None, None, None]"
C=C1C(=O)O[C@@H]2C=CC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 110.449114108009, None, None, None, 112.268262699017, 85.4359778590256, None, None]"
C=C(C(=O)O)[C@@H]1C=CCC1,"[None, 103.353869845052, None, 110.548888039007, None, None, None, None, None, None, 110.115279320031, None, None, None, 112.113895485015, 112.063067256036, 83.8119845670238, None, 95.761010945032, None]"
CO[C@H](CC(C)C)C(=O)O,"[85.1931318759967, None, None, 86.1074124890068, 86.6840932600133, None, None, None, 108.381471953021, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=CON=C1CCCCC1,"[None, 78.6645282400004, 56.3992539019992, None, None, None, None, None, None, None, 95.8319194620313, 85.6907465130244, None, 97.7062888450074, None, 97.8273980820226, None, None, None, None, None]"
CC(C)(C)/C=C/N1CC1,"[72.3712404790164, None, None, 98.1982559010137, None, 89.7174717660238, None, None, None, 100.976865753025, None, None, None, None, None, None, None, None, None, None, 103.166244654027, None, None, None]"
CC[C@H](C)C(=O)NC(C)C,"[89.7532397790048, None, None, None, None, 98.7661515460067, 97.4377149930077, 83.2905245879849, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCNC(=O)NC,"[89.1200831980339, 86.8528931809795, 88.6588640829499, None, None, 95.8482346960258, None, 95.7158302970034, 91.0892064400561, 100.10149069806, None, None, 96.9620631710315, None, 96.5397496140634, None, 98.3770959660259, None, 91.514030033018, None, None, 100.458543319014, 92.4628236410124, None, None]"
CC1=NNC(=O)NC1,"[None, None, None, None, None, None, None, None, 86.8196352040278, None, None, 101.544761398018, 107.04989785503, 74.5850922310271, None]"
CN1N=CCNC1=O,"[88.6274886329935, None, None, None, None, None, None, None, 94.4959528010157, None, None, None, 71.7876571089916, None, 105.934814361992]"
NCCCCCCNC=O,"[89.9013319030233, 84.3284244740397, 91.3665654179979, 90.6072795280244, 92.1421665420015, 85.7886379170269, None, 102.2751818741, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)N[C@@H]1C=CCC1,"[89.1370259409911, None, 98.8439626620243, None, None, None, None, None, None, 97.3297834450305, None, None, None, None, 112.893889172043, 112.089422634041, None, None, None, None]"
C/C(C=O)=C\C#N,"[109.271907224021, 94.3114651550177, None, None, None, None, 86.0026184860217, None, None, None, None]"
CCOC(=O)[C@](C)(N)CO,"[90.515035704972, None, 100.267780583032, None, None, None, None, None, 99.0453930509794, None, None, None, None, None, None, None, None, None, None, 92.984911129014, None, None]"
N[C@]1(C(=O)O)N=CNC1=O,"[None, None, None, None, None, None, None, None, None, None, 103.274803711002, None, None, 110.688195037047, None]"
CCOc1occc1C#N,"[None, 52.7458965039846, 111.412967932001, None, None, None, None, None, None, None, 101.965819937025, None, None, 96.1707743220318, None, None, 119.632708323044]"
CN(C)C[C@H](O)CCO,"[81.4820436500208, None, 83.8144946029817, None, None, None, 89.9025869209844, 97.8656761309973, 92.6190733820102, None, None, None, None, None, 93.8320482790154, None, None, 108.318093544003, 99.1696398330224, None, 92.0718855340006, None, 108.90857951301]"
CN(C)C[C@@H]1CCOCO1,"[81.405487552, None, 80.1479595160361, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(C#N)ccc1N,"[104.994178371048, None, None, None, None, None, None, None, 108.756094826039, None, 90.6185746900316, None, None, 112.409452224018, 112.800390331029, 112.342308761045, 93.9757478400449, None]"
Cc1cn(CCCN)cn1,"[108.178786545998, None, None, None, 85.5664997309814, 84.3315620189961, 89.2430749620087, None, None, None, 90.4152617740098, None, None, 118.531430028006, 93.6757985380175, None, 99.1131640229867, None, 91.1168168360221, None, 100.402695018013, None, 115.257715574996]"
COC(=O)c1nc[nH]c1C,"[92.2814735400422, 100.155456471995, None, 112.878201446976, None, None, None, None, 114.43065871298, None, 97.6805609760367, None, None, None, 96.1607341780572, 88.0539454070148, None, None]"
C=CC[C@H](C=C)CC(=O)O,"[None, 99.9006878180315, None, None, None, None, 94.7977846300027, None, 111.654558896997, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)COC[C@@H]1CO1,"[87.8613001440018, None, None, 83.8810105569922, 87.09511165501, 81.8736092659953, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCn1ccnn1,"[None, 116.08351741898, None, None, None, None, None, None, 132.323450339034, 82.3618112680111, None, 120.312928079038, 118.104723908013]"
CCn1ccnn1,"[85.769185137969, None, None, None, None, None, None, 101.047774270025, None, None, 91.9645814950219, None, 119.846688891967, 117.878820668013]"
CCCOC1CCCCC1,"[90.0920946389697, 84.6635142799784, 85.3518916529882, 86.9005838649661, None, None, None, None, None, None, 100.016776982988, None, None, 98.3287777730052, None, 92.8926673060329, None, 93.1788114099882, None, None, None, None, 97.7182115160129, None, None, None, None, None]"
CCO[C@@H]1OC(=O)C[C@@H]1C,"[89.1244757610228, 88.0972435280124, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8498678770138, None, None, None, None, None]"
CCO[C@@H]1OC(=O)C=C1C,"[89.4771358190242, 87.7634087399636, None, None, None, None, None, None, 111.104861012994, None, 101.594334609, None, None, 95.1228342920024, None, None, 117.651662410016, 88.2923988270191, None, None]"
CCCC1=C(O)OC(=O)C1,"[89.8046955170176, 73.9161676369681, 110.253958809002, None, 120.50557334198, None, None, None, None, None, None, None, None, 97.4013194709926, None, None, None, 69.1684345430056, None, None]"
O=C[C@@H]1Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 92.7991684650193, None, 111.465678688046, None, 110.900920588045, None]"
CON(C)C(=O)CO,"[57.9529661860358, None, 81.0101568820351, 78.6676657849925, None, 87.0524410430108, 93.7881226489836, 97.2143217890367, None, None, 93.6048900210182, None, None, 82.7621620099991, None, 110.533200314011]"
CC=C=CCC(=O)O,"[None, None, None, None, 82.1992864369934, None, 110.899038061014, 88.8377041480335, None, None, None, None, 80.9392483650358, None, None]"
C1=C(n2cccc2)CCC1,"[None, 100.110903333036, None, None, None, None, None, None, None, None, None, 113.17124815002, 117.190443295039, None, None, None, None, None, 95.3663077840297, None, 81.8867869550333, None]"
CC[C@@H]1C=C(OC)C(=O)O1,"[None, None, None, None, 106.421133837013, 68.7511410580248, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC=C=C=O,"[None, None, None, None, 81.044042368003, None, None, None]"
COCC#CC(C)(C)OC,"[84.6101760149347, 71.4199368349926, 117.936551495974, None, None, 72.3392375200258, None, 71.5247308379064, 84.7770934090126, 95.6442942710056, None, None, 80.921050604046, None, None, None, None, None, None, None, 94.8843808719981, None, None]"
CC#CC1(OC)CCCC1,"[None, None, 116.711026419001, 71.0434314350158, 84.1257390670163, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C(O)=C/C(=O)OC(C)C,"[103.993301516007, 122.386217814976, None, 117.265744374991, None, None, 95.8915328169878, 88.5383823549331, None, 91.3659379089995, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CC(=O)O[C@@H]1CO,"[84.7005373110276, None, None, None, None, None, None, None, 95.8676874750123, None, None, None, None, None, None, None, 94.9138737950306, None, None, None, None, None]"
Cc1nc2cnccc2o1,"[114.037210569974, None, None, None, None, None, None, None, None, None, None, 91.1576049209905, None, None, 107.063703052996, 106.552283218003, 114.347827525011]"
COC(=O)NCCC(C)C,"[92.3166140440248, 100.761002657, None, 104.455775648981, 97.5425089959928, 82.8914288639937, None, 87.1509599560117, None, 97.9441147560133, None, None, 107.266388460019, 91.7104403500215, None, 97.4797580960086, None, 94.3748435640004, None, None, None, None, None, None]"
COC(=O)N1CCOC1=O,"[92.6435462331625, 99.5235549091276, None, 101.707913738106, None, None, None, None, None, None, 98.8615329141583, None, None, None, None, None, None]"
C1=C=CCCCC=1,"[None, None, None, None, None, None, None, 98.63374714702, 75.9549443780285, None, 97.3624139130195, None, None, None, None]"
C1CN2CCC3(CC3)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.4053421590226, None, None, None, None, None, None]"
CNC(=O)[C@@H](N)[C@@H](C)O,"[102.889513185012, 101.706031211075, None, None, None, None, None, None, 92.0894557860633, None, None, 109.960284597066, None, 104.330901358047, None, None, 100.689466631073, None, None, 106.712298013062]"
O=CCC1OCCCO1,"[None, 85.3682068869827, None, None, None, None, None, None, None, None, 93.0012263630085, None, 94.3152302090082, None, None, 100.689466631002, None, None, None]"
CC(=O)CC=C1CC1,"[85.1736790969744, None, 69.226792880001, 91.6301191980102, None, None, None, None, 94.7362887480153, None, None, 79.113197175009, None, 104.541116873015, 96.707294516997, None, None, None]"
C[C@H](C=O)C1(C)OCCO1,"[None, None, None, None, 86.6960159310546, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=CCC=C1CC1,"[None, 69.4765414620125, 90.2100663309929, None, None, None, None, 88.3946827940105, 76.9639788500135, None, 105.417119437015, 96.7072945170327, None, None, None]"
CC(C)CNC1=NCCN1,"[88.1706620810054, None, 79.7708266070251, 84.4325909680263, 107.154064349017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.0027390150448]"
C/C=C/OCC(C)=O,"[106.370305607998, None, 99.9835190060007, 56.0930295100233, None, 87.6429270119824, None, 86.9106240090121, None, None, 111.206517471023, 108.851476194012, 84.2775962450253, None, 94.3233878260233, None, None]"
C=C(C)OCC(C)=O,"[None, 103.696489759008, 100.136003693008, None, 80.8997152979929, 87.4559293299908, None, 117.485372525008, None, 91.4851646190195, None, None, 85.3249087660206, None, 94.3271528800138, None, None]"
C=C1OC(C)(C)O[C@@H]1C,"[None, None, None, 87.2011606760276, None, None, None, None, None, 113.071474219023, None, None, None, None, None, None, None, None, 101.967702464021, None, None]"
CN(C)C(=O)C=O,"[94.4244167750179, None, None, None, 73.6381811499922, None, 90.6348899240261, None, None, None, None, None, 87.0580886240322]"
N=C(CC(=O)O)C(=O)O,"[None, None, 83.6682850059942, None, 111.869166974991, 93.7140765870279, None, None, 94.9276789929958, 93.3551414390067, None, 114.66911213302, None]"
COC(=O)c1[nH]ccc1O,"[None, 105.688830833971, None, 120.961144876007, None, None, None, None, 119.984740871975, None, None, None, None, 92.8757245630043, 117.536200754022, 119.563054824041, 87.3599204530192]"
Cc1c(C#N)ncn1C,"[None, None, None, None, None, None, None, 84.2292780520403, None, 88.0602204970346, None, None, 116.013863920013, 94.468342405014, None, None]"
Cn1ccc(C#N)n1,"[100.570867430016, None, None, None, None, None, None, None, 94.3673134559124, None, None, 118.793728790022, 120.64299781299]"
CCC(O)(CC)OO,"[None, 85.8175033309897, 102.464062082909, None, None, 75.0827068680191, 42.8318818130106, None, None, None, None, None, 102.416371399029, None, None, None, None, None, None]"
C[C@H](O)C(=O)N1CCCC1,"[None, None, None, None, 95.1655049040017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(C)(C)C[C@H](C)N,"[81.3979574439834, 82.5362587699987, 83.1505900809815, None, 82.5532015129916, None, None, None, 94.2204763499978, None, None, None, None, None, None, None, None, 96.6577213060152, None, None, 100.463563391002, None, None, 99.7858536710004, None]"
NC(=O)[C@@H]1CCCN1N=O,"[106.356500409998, None, None, None, None, None, None, 45.0739714699857, None, None, None, None, None, None, None, None, None, None, None]"
C#Cc1ccc(C#C)o1,"[None, 144.820292074015, None, None, None, None, None, None, None, 122.686167117039, 119.103718236024, None, None]"
C=CC[C@H](C)CN,"[None, 99.0152726190198, None, None, None, 86.6978984580142, 109.547383675003, None, 105.527561021022, 84.3980779730065, None, None, 100.090195536017, None, None, 90.1397853230276, None, 97.4684629340014, None]"
CC(C)C(=O)CCC#N,"[78.7435943740148, None, 82.8318155090016, None, 84.5606028040242, 77.5306194770096, None, None, None, None, None, 85.1190858140053, None, None, None, 92.1045160019896, None, 92.3793649440091, None]"
C/C=C/C=C(\C)C(=O)O,"[103.25535093198, None, 116.899279118989, None, 103.677664488984, None, None, None, 80.0180651530073, None, None, 106.992167026998, 107.076253233, 107.743295299992, 84.5825656190044, None, None, 112.205511798998]"
COC(=O)NCCN1CC1,"[101.637005220999, 100.959923010032, None, 105.103992446021, 99.6553317990089, 80.4930894660208, None, None, None, None, 97.9384671750276, None, None, 109.448864762037, 91.46069176801, None, 94.7344062209843, None, 104.87432415203, None, None, None]"
CNCCNC(=O)OC,"[81.8083483299817, None, 76.394828186988, 98.9085960890394, 105.994427716984, None, 100.93419514099, 92.4207805380115, 91.8014291550414, None, None, 92.1936222800143, 88.2095676390142, None, 90.4635799669949, None, 107.811693780998, 97.9830203140221, None, None]"
COC(=O)NCCN(C)C,"[91.8026841730026, 100.986278388002, None, 107.417618128958, 99.3528724609878, 76.7117202320083, None, 79.3096074920125, None, 97.7721772900194, None, None, None, 90.7164660940341, None, 91.0760287510181, None, 92.4439983709886, None, None, None, None, None]"
CCNCCNC(=O)OC,"[82.7213739250307, 81.8980821170048, None, 76.4199285470316, 98.9085960890394, 105.962424757994, None, 100.904702218029, 92.3661872550067, 100.390144838044, None, None, 90.6016319470387, None, 92.2620207610556, 90.8306727319955, None, 90.4824052370187, None, 107.826753997031, 97.9955704940617, None, None]"
C=C(O)C(C)(OC)OC,"[None, 113.21140872599, None, 80.0061424820374, 78.823915526026, None, None, None, 113.198858546022, None, 85.1466962100069, 101.234144443018, None, None, None, None, None, None, None, None]"
C=C(O)C(OC)OC,"[None, 114.948353638028, None, 77.1365438250058, None, None, None, 114.228600815026, None, 87.1904930230189, 86.349003454039, None, None, None, None, None, None]"
CN1CC=C(O)CC1,"[82.906489080027, None, None, None, 111.953880689991, None, None, None, 91.6351392700332, None, None, 77.781623077018, None, 111.505211755018, 80.7020499630282, 87.8211395680318, None, 90.9856674549965, None]"
C#C[C@@]1(C)C[C@H]1C(=O)OC,"[None, None, None, None, None, None, None, 100.297901015027, 93.3375711869797, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C/C#CCCCC,"[71.1137124430524, 101.455027610995, None, 137.425098508995, None, 120.24327458, 73.9575832310062, None, 89.4783908369854, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1nccc2occc12,"[100.323001375035, None, None, None, None, None, None, None, None, None, None, 90.3876513780439, None, None, None, 114.805909095031, 117.755828904038, 118.693954859024]"
CC1=C[C@@H](C(=O)O)C[C@H]1O,"[110.105239176021, None, None, None, None, 112.592057342985, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@@H]1CC(=O)N1O,"[None, 100.02242456401, None, None, None, None, None, 71.8441329190274, None, 109.707398470027, None, 106.20652575902, 84.9270680600263, None, None, 100.878346840024, None, 72.9403911420418]"
CN1C[C@H]2CCCC[C@@H]2C1,"[71.5617538690269, None, None, None, None, None, None, None, None, None, None, 83.4304590950239, None, None, 83.5051326660137, None, None, 92.7646554700351, None, 91.7073028050294, None, None, None, None, None, None, None, None]"
C=C[C@H](C)[C@H](O)CO,"[None, None, None, None, None, None, 97.5010934020261, 109.209783833035, None, 104.734389645027, None, 100.279703254038, None, None, None, 103.86717220704, 92.6686465930278, None, 102.632862004018]"
C=CC1=CCC(=O)O1,"[None, 123.396507304993, None, None, None, None, None, None, 112.760229755024, None, 109.610762084021, 117.410071445019, 72.2200108100415, None]"
C=CC[C@H](C=C)OC(C)=O,"[None, 100.472348517015, None, None, None, None, 100.799280705974, 93.8333032970122, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C/C=C/CCC=O,"[None, 115.196847202114, None, None, 63.0062961631185, 84.5637403491233, None, 110.226348413108, None, 107.123943917129, 108.200121852123, 107.102608611111, 79.7055656711186, None, 89.2004043501165, None, 89.3164935151087]"
CO[C@H](O)CC(C)=O,"[87.5952363280671, None, None, None, 87.0204380840202, 88.1700345720427, None, 96.1626167050524, None, None, None, None, 97.4672079160403, None, 95.0161577620577, None, None]"
CCO/C=C/C(=O)CC,"[None, 69.932112995968, 103.093453610032, None, 103.90921530997, None, None, 83.8590477420119, 101.685950923019, None, None, 95.6957500090184, None, 106.956399014017, 115.574607620016, 88.750480397004, None, 100.437835521995, None, None]"
CCO[C@H](O)CC(C)=O,"[88.1474442480284, 88.7498528880056, None, None, None, 87.0016128139964, 88.0162948670028, None, 101.34646855402, None, None, 94.2311440030065, None, None, 108.473715776038, 97.3850042370338, None, 94.9954499650387, None, None]"
OCCn1ccnc1CO,"[98.591076534985, 83.902973372008, 83.9719993619408, None, None, None, None, 109.756971681009, 87.597118854991, None, None, None, None, 97.2350295860201, None, None, None, None, None, None]"
CC(=O)Cc1ccoc1,"[85.1379110840291, None, 72.5300002559722, 102.132109821998, None, None, None, None, None, 94.0824243700253, None, None, 80.6116886670067, None, 117.998047378033, 117.898900956034, 117.593304073021]"
O[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, 106.901805731012, None, 92.5393797390331, None, 100.245817768016, 92.9798910570267, None, 97.5123885640332, None]"
C[C@H]1C(=O)C[C@H]2C[C@H]21,"[None, None, None, None, None, None, None, None, None, 100.60161537101, None, None, None, 88.6105458900006, None, None, 106.847212448007, None, None]"
Cc1oc(CO)cc1C#N,"[115.612885669027, None, None, None, None, None, None, None, None, None, 86.1952637490347, None, None, None, None, None, None]"
Cc1c[nH]c(CN)c1C,"[108.902304423026, None, None, None, 103.288608909003, 73.5497023809659, None, 108.773665077994, None, 89.0874527300093, None, None, 117.646642338029, 90.8789909250162, 81.4720035060105, None, 98.988917241015, None, 88.4969667610377, None, None]"
NCc1cc(N)ccc1O,"[81.1664066229973, 100.144788818986, None, None, 108.991410701015, None, None, None, 116.311930694974, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CNC(=O)NN,"[90.020558612972, None, None, None, 98.5358557430174, None, 80.6725570399957, 76.0522082730326, None, None, None, 95.6518243789866, None, None, None, 93.3720841819996, None, 102.479122299014, 77.0932457040081, 80.8532796320031, None]"
COC12CCC1CC2,"[None, None, None, None, None, None, None, None, None, 94.4099840680187, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCC(=C)OC,"[None, 99.8824900570418, 65.4573463169941, 101.648300383007, None, 101.042754198002, 64.9879695850377, 109.582524179021, None, 105.883358624015, 84.688614640022, None, 88.656981556026, None, 117.527415628044, None, 97.3831217100386, None, None]"
C[C@H](O)/C=C/c1ccco1,"[None, None, None, None, 125.403908596026, None, None, None, None, None, None, None, None, None, None, None, None, 118.536450100029, None, None]"
CCC(O)(CC)CCO,"[None, 81.793288113984, 97.0028512559999, None, None, 86.2749573920119, 88.0577104610053, 96.1337512909113, None, None, None, None, None, 104.730624591036, None, None, None, None, None, 97.3473536970219, None, 91.2109431860341, None, 103.997066570033]"
C=COC(=O)N/C=C/C=O,"[None, 108.154313694953, 80.0318703509725, None, 94.5725088990007, None, None, 101.313838085959, None, 113.547126040963, None, None, None, None, None, 89.089962766003]"
CC[C@H](C)[C@@H]1C=CC(=O)O1,"[88.8954349759947, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(=O)NOC,"[None, 97.6435379449875, None, None, None, None, 109.787719622002, None, 109.093694668007, 87.3498803090089, 97.4107321060045, None, None]"
C=C/C=C(/C=C)CC,"[None, 115.900912300013, None, 111.695974491036, None, None, 75.24397668104, 110.242036138032, None, 91.035240666014, 100.764140202027, None, 108.801275474032, None, 84.9509134020375, None, 99.8071889770179, None, None]"
NN1CCC(O)CC1,"[63.6909084820308, None, None, None, 93.4674655500085, None, None, None, 77.2488679360433, None, None, None, None, None, 92.622210927038, 102.607134135011, None, None, None, None]"
C=C=CN(CC)CC,"[None, None, None, None, 79.7752191700141, None, None, 83.5227029180051, None, None, 89.0491746810346, None, 100.09270557201, None, None, None, None, None, None, None]"
CCONC(=O)OC,"[90.5708840060093, 61.2185230219595, 61.9916141099694, 82.0141712819971, None, 98.7146958079939, 93.3501213669837, 101.555429050991, None, None, 96.0760204630214, None, 86.7562567950095, 99.0290778170206, None, None]"
C=C(OC)C(N)=O,"[None, None, 64.6635474320007, 99.4149958520093, None, None, 111.90995506003, None, 97.8725787300156, None, None, 118.486876889012, None]"
C/C=C/c1ncccn1,"[103.368930060978, None, 114.87870013899, None, None, None, None, None, None, 83.413516352031, None, None, None, 111.387867572029, 104.586925030007, 114.042858151031, None]"
C/C=N/c1ncccn1,"[None, None, 90.7836095570073, None, None, None, None, None, None, None, None, None, None, 105.017396204026, 114.383595538027, None]"
OCCCCNCCCO,"[96.3188664460146, 86.5855743470124, 89.4878034719973, 82.3549086689929, 85.2006619839776, 84.0316127169686, 83.567883565998, 86.4067342820002, 94.7996671569979, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#Cc1cc(=O)[nH]c(=O)[nH]1,"[None, None, None, None, None, None, None, None, None, None, 119.316443787022, None, 103.737277844047]"
O=C1C=CN[C@@H]1O,"[None, None, None, None, None, None, None, 119.358486890023, 112.872553866026, 93.152456032019, None, 98.5816639000088]"
O=C1NC=C[C@@H]1O,"[None, None, None, None, None, None, None, 94.3648034199901, 115.077620492023, 116.994032978, None, 107.101353593008]"
C#CCOC(=O)OCC#C,"[None, 120.367521362008, 79.929586383981, 102.946616503975, None, None, None, None, None, None, 86.5334911000012, None, None, None, None]"
CCNC(=O)C1=NCCO1,"[82.2256418149625, 101.448752520975, 105.105874972909, None, 101.739916696989, None, None, None, None, None, 101.138135565975, None, None, 89.7576323419937, None, 113.184425839023, 82.903979043962, None, None, None]"
CC(C)=C/C=C/CO,"[98.469339789007, None, None, 115.503699103017, None, 98.2723019630051, 75.1849908350106, 83.8270447830214, None, None, None, None, None, 99.8850000930355, 105.423394527035, 108.454262997016, 74.9013567670133, None, 103.486274244003]"
CCc1ccc(O)c(N)c1,"[77.8813970080514, 101.041499180005, None, None, None, 112.731991850024, None, 105.861395809035, None, None, 99.9684587900388, None, None, 86.4519149300288, None, 110.858877485045, 110.829384562048, 75.2734696040369, 83.2346762870545, None, 110.909078205025]"
CC(C)(O)OOO,"[None, None, None, None, None, 29.7414165640307, None, None, None, None, None, None, None, None]"
C=CCNC/C=N/OC,"[None, 92.3919151240131, 70.9461675400117, 69.2669534559709, 92.0743955699943, None, 53.7317131429926, 64.4646270789679, 109.612644611016, None, 107.151554312988, 77.2193750130107, None, 94.6201995829873, 72.2482487150058, None, 104.835418594021, 96.5497897580023, None, None]"
c1ccc(O[C@@H]2CO2)cc1,"[None, None, None, 95.1084015850032, None, None, None, None, None, None, None, None, 111.051522748022, None, None, None, None, None, None]"
N[C@@H]1[C@H]2C=CCC[C@@H]12,"[None, None, None, None, None, None, None, None, None, 94.059834046011, None, None, None, 107.20552008703, 108.183179109023, 79.531118169024, None, 91.6640046840317, None, None]"
C/C(=N\O)[C@H](C)N,"[99.0089975289643, None, 63.5603866100037, None, None, None, 89.8034404990208, None, None, 82.7119612900188, None, 101.114290223999, None, None, 100.452895737993, None]"
CC(=O)OCc1cnon1,"[None, None, None, 83.9895696139678, 109.128207662991, None, None, None, None, None, None, None, None, 88.582935493999, None, None]"
CCC[C@](O)(CC)CO,"[87.3523903450025, 86.4117543539875, None, None, None, 88.2089401299801, None, 96.8553866409798, 100.195617048, None, None, 95.3292847530162, None, 96.2805883969686, None, 104.090565411083, 96.3420842789917, None, 98.3701933670077, None, None, 92.6567239219865, None, 102.332285192992]"
C#CCN1CC(=O)C1,"[None, 115.019889664026, 68.2698416550272, None, None, None, None, None, None, 78.9958529920199, None, 80.9574461260255, None, None, None]"
CC1(C)N=CN=C1N,"[None, None, None, None, None, None, 116.07159474801, None, None, None, None, None, None, None, 110.146654770024, 98.0671065200238, None]"
CCC[C@H](C)CCCC#N,"[88.5183020669838, 86.5378836629901, None, None, None, 89.0592148250449, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)CCCC#N,"[88.3212642410176, None, None, None, 89.0918452929982, None, None, None, 99.4714716620094, None, None, 96.0653528100127, None, None, 98.9995848940237, None, None, 96.8497390599941, None, 98.1104046410215, None, 91.4249237549933, None]"
C[C@@H]1CN(N=O)C(=O)O1,"[None, None, None, 45.3532129749941, None, None, None, None, None, 102.447119340023, None, None, None, 91.3082070810026, None]"
CC1=CC(=O)N[C@@H]1O,"[109.524165842026, None, None, None, None, None, None, None, 87.2927769900104, None, None, 116.629450248993, None, None, None]"
C#C/C(C)=C\CC(C)=O,"[None, 135.659915691993, 93.8201256079741, None, 96.9677107520173, 66.0654025379927, 85.2922782980317, None, 127.055512284029, 88.8992000300209, None, None, 108.506973753026, 76.6652845660185, None, 94.5781564800221, None, None]"
C#C[C@](C)(O)[C@@H]1C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 131.235977242033, 102.662354927015, None, None, 108.120428209038, None, 106.73928090003, None, None, 95.900317943037, None, None]"
Nc1cccc(CO)n1,"[None, None, None, None, None, 97.4534027180038, 87.2086907840086, None, None, 96.6959993550256, None, 113.047628877012, 110.403933460016, 113.649410008026, 78.3175157630204, None, 103.939963251035]"
C=C1CC=CC1=O,"[None, None, None, None, None, None, None, 109.794622221021, None, 80.0801885440288, None, 111.430538184028, 115.332389146022]"
C=C1CC(C)=CC1=O,"[None, None, None, 106.263629077982, None, None, None, None, 109.76261926203, None, 81.6163305760028, None, 86.899328847005, None, None, 115.499306540028]"
COC(=O)[C@H](C)CCC=O,"[93.7724349240946, 100.775435364035, None, None, None, None, 83.7737065180491, 85.114693251052, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N=Cc1ccc(N)cc1,"[None, 110.530690277981, None, None, None, None, None, None, None, 90.4234193910249, 95.5125173810173, None, None, None, None, None, None]"
C[C@]1(C#N)N=CN=C1N,"[None, None, None, None, None, None, None, 119.778290410997, None, None, None, None, 111.21969515999, 101.586176991985, None]"
CC(N)(C#N)C#N,"[65.6801120119667, 71.3201629039948, None, None, None, None, 103.557810270001, None, None, 104.029697037987, None]"
O=c1[nH]c2ccnnc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 100.672523888045, 113.132970101046, 108.009986625032, 103.577263049023]"
C[C@H](O)c1cncnc1,"[None, None, None, None, None, None, None, None, None, 101.126840404003, None, None, None, None, 104.244305116016, 107.361142318994, None]"
CC(C)=C/C=C/C(=O)O,"[None, None, None, 118.560922951039, None, 109.194723617037, None, None, None, None, None, None, None, None, None, 105.953012123018, 112.349211360027, 113.251569302067]"
CC1=CC(C)(C)C(=O)C1=O,"[108.427280109977, None, None, None, None, None, None, None, None, None, 89.8749765249828, None, None, None, None, None, None, None, None, None]"
C#CCOC/C=C\C,"[None, 120.324850749973, 73.8672219349847, None, 97.8016702129806, None, 101.557311577915, 133.630551586016, 83.6921303480053, None, None, None, 107.183557272014, 106.134362224023, 86.3828889399891, None, None]"
CC(C)CCCN=C=O,"[87.6184541610442, None, 86.156358191026, 89.7588873599906, 81.9024746800294, 93.8791114540392, None, None, None, None, None, 95.3079494470344, None, None, None, 97.6265952020302, None, None, None, 91.1594874480214, None]"
O=C[C@@H]1CCOC1,"[None, None, None, None, None, None, None, 88.342599547035, None, 96.4098552510346, None, None, None, 93.5496692290149, None]"
CNC(=O)c1ncc[nH]1,"[None, 107.256975825007, None, 112.749562102015, None, None, None, None, None, 91.706675296031, None, None, None, 116.072849766007, 119.469555983028, 104.115665770984]"
CCNC(=O)c1ncc[nH]1,"[82.6328951560401, None, 107.113903773011, None, 112.652298207011, None, None, None, None, None, None, None, None, None, None, 113.434174421034, 116.05590702305, 119.463280893043, 104.106880645041]"
COC(=O)C1=NNC(=O)C1,"[94.8172374089536, None, None, 105.12407273397, None, None, None, None, None, None, None, None, None, 103.678919506981, 78.4888257198733, None]"
COC(=O)C(C)(C)NO,"[None, 101.702266157013, None, 87.2275160540324, 73.149351638978, None, 61.922588120001, 66.0710501190141, 98.4856550230372, None, None, None, None, None, None, None, None, 83.7015429829816, 74.2148619210344]"
CC1(C)[C@@H]2CC=C[C@H]1[C@@H]2O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 84.2073152370244, None, 109.834782796991, 108.618042845995, None, None, None]"
CC(C)(C)CC(C)(C)CO,"[80.520072353024, None, None, 77.8129985270814, 80.173059876044, 80.5847057800748, None, 77.0210821690476, 94.1621180130381, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC/C=C/C=C/C#N,"[89.0767850770006, None, 67.8820410929718, 101.866046005956, None, 119.094305600976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)[C@H](C)N,"[84.0717732929742, 83.2465989579888, None, None, None, None, 100.396419928028, None, None, 88.9933263800329, None, None, None, None, None, 100.00422680302, None]"
CC(C)C(=O)[C@H](C)N,"[78.6651557490345, None, 80.7654283719752, None, None, None, None, None, None, None, 85.6662736620149, None, None, None, None, None, None, None, 99.9935591500111, None]"
ON=C1CCNCC1,"[62.8331036790207, None, None, None, None, None, None, None, 82.2294068690244, 85.6066603070227, None, None, None, 95.1027540040174, None, None, None, None]"
C=COC(=O)/C=C/C(C)=O,"[None, 107.632226207023, None, None, 103.723472645975, None, 95.1240893099992, None, None, None, None, None, None, None, None, None, None]"
COC(CC=O)CC=O,"[87.8838904679804, 83.1298822839981, 76.7211328669845, None, None, None, None, None, 94.9207763939775, None, None, 92.936592936029, None, None, None, None, None, None]"
CC(C)O[C@H](C)C(=O)O,"[86.732411453034, None, 87.0085154130146, None, None, None, None, 109.189703545014, None, None, None, 93.3601615110297, None, None, None, None, 101.27556003702, None, None, None]"
CCCc1ncoc1C,"[89.4476428959916, None, 108.853358721007, None, None, None, None, 114.320844637972, None, 99.6164262410358, None, None, 97.3818666920061, None, 87.5375054999989, None, 116.597447290002, 86.8441080550374, None, None]"
COC(CCCCO)OC,"[None, 88.1919973869872, 87.7947841899913, 87.6950102589579, 87.9798993450234, 85.6512134460172, 95.2131955879883, None, None, None, None, None, 93.6306178900246, 94.8975585610005, None, 94.0705016990197, None, 95.5671106640222, None, 91.1776852090111, None, 102.730753407913, None, None, None]"
CCCN1C=CN(C)C1,"[88.6632566460102, 77.8236661799118, 53.5058099029922, None, None, None, 53.3847006659769, None, None, None, None, None, 96.5152767630181, None, 88.6356462500086, None, 98.3181101199965, 98.7128132809987, 89.9220397000067, None, None, 80.368215175015, None]"
Cc1cc(C)c(C=O)o1,"[112.506716118986, None, None, 112.159703642006, None, 108.154941203987, None, None, None, 85.3387139640215, None, None, None, 87.6259842690252, None, None, None]"
COC(=O)NCCC#N,"[92.9786360389942, 102.361150607062, None, None, 99.0999863340199, 77.2068248330067, None, None, 98.4053338710259, None, None, 109.716811105003, None, None, 93.1248456360174, None]"
C=CO[C@H](C#N)C=C,"[None, 103.76802578497, None, None, None, None, None, 115.636731011002, None, 109.443217181016, None, 108.793117857017, 110.117789356025, None]"
C=COC/C=C/C#N,"[None, 103.609266007942, 50.5012968109802, 102.638509584968, None, None, None, None, None, 109.189076036016, 78.879763826992, None, None, 106.965184139995]"
CC(=O)C(=O)OCC(=O)O,"[None, None, 81.6345283369925, None, None, 88.2290204179651, None, None, 111.750567773933, None, None, None, None, None, None]"
C=CCCOC(=O)C(=C)C,"[None, 100.11153084207, 74.5066536060111, 94.6653802310516, 99.6998849380391, None, 101.63512269404, None, 104.811573252046, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](O)CCC(=C)C,"[None, None, None, None, 78.2503723000116, 96.4870388580181, None, 98.7215984070122, 109.452629816028, None, 107.394400296017, None, 105.659965420044, 97.8098278300313, None, 85.2634128840332, None, 110.383225663033, None, 88.4580612030289, None, None]"
CCO/C=C/C=C/OCC,"[None, 54.2556831579894, 100.730882224969, None, 124.765104433998, None, None, None, None, 101.453145084, None, None, 95.5219300160292, None, 108.190081708041, None, None, None, None, None, None, None, None]"
COC=C=CC(C)(C)OC,"[61.719275204122, 74.2242745561176, None, None, None, 73.2848935830995, None, 67.8682358951137, 84.8235290750737, 95.8017990301073, None, None, None, None, None, None, None, None, None, None, 94.5574486831101, None, None]"
C=C/C=C/[C@H](O)CC,"[None, 114.993534286021, None, None, None, None, 90.8049448630248, 110.227603430998, None, 107.370554954006, 107.901427568021, 109.265004625002, None, 104.426910235018, 98.1210722940302, None, 100.279703254002, None, None]"
CCC(C)(C)[C@H](C)C(C)=O,"[88.0313550830718, 80.9517985450041, 82.8443656890412, None, None, None, None, 83.8646953230333, None, 98.4605546630649, None, None, 96.3433392970599, None, None, None, None, None, None, None, None, 98.9951923310348, None, None, 94.123212455065, None, None]"
C=CCCC(=O)C(=O)O,"[None, 99.1959952109916, 67.5776992279912, None, None, 83.8170046390111, None, 109.776424459995, 109.749441573028, None, 106.084789013006, 84.5612303130226, None, 87.5808036209965, None, None]"
C=C[C@@H]1C[C@]1(N)C(=O)O,"[None, None, None, None, None, None, None, 110.963671487994, None, 109.935184237022, None, 107.302156473036, None, 108.402807259039, None, 97.1277255470413, None, None]"
NC/C=C/C=C/C(=O)O,"[66.2185147340341, 94.7977846300383, None, 118.097821308995, None, 108.343193904011, None, 110.605363849007, 100.417127725012, None, 66.8673590400368, None, 107.666111693008, 108.681421255013, 107.950373270004, 113.267884536026, 112.905811843013]"
C/C(=C\CO)CCC=O,"[None, None, 96.5548098300253, 79.2750944970283, 95.0933413690412, 68.6036764430047, 83.9042283900405, None, 87.280226810042, None, None, 105.897163822016, 79.0799391980216, None, 103.391520385028, 86.2134615100245, None, 88.2258828730444, None, None]"
CC[C@H](C)NC(=O)CN,"[90.0695043150267, None, None, None, None, None, 82.5808119090289, 86.1783210060418, 99.6923548300225, None, None, 97.6962487010327, None, None, 100.691349158033, None, None, 108.316211017044, 85.5407718620464, None, 98.5885664990627, None]"
CN(C)c1ccc(CO)o1,"[63.5227360700274, None, 104.920132309021, None, None, None, 107.505469388986, 77.2218850490044, None, None, 91.9432461890401, None, None, None, None, None, 118.569708077017, 118.051385643005, 79.6804653110393, None, 103.942473287029]"
COc1coc(C)c1,"[59.3498012200405, 103.219582918999, None, None, None, 111.85347925003, None, None, 96.0672353370079, None, None, 119.732482254041, 85.4736283990375, None, None, 117.575106312031]"
CC1=COCC1=O,"[112.265125154025, None, None, None, None, None, None, 89.5486718450576, None, None, None, 84.3146192760388, None]"
C/C=C(\C)C(=O)CCC,"[100.068232721001, None, None, 93.9807679119966, None, 82.1773236219775, 83.1305097929608, 89.4206600089884, None, None, None, 104.100605555022, None, None, None, 90.7095634950159, None, 97.5895721710167, None, 100.099608170993, None, None]"
C/C=C/O[C@H](C)OCC,"[103.030075201049, None, 98.0319660160055, None, None, None, 85.4504105659891, 88.5245771570036, 86.3119804230254, None, None, 108.208279469031, 106.390385896019, None, 102.218706064029, None, None, 94.4677148960156, None, 101.381609058038, None, None]"
C/C(CO)=N\CCO,"[92.7803431950311, 88.14681673903, 88.4913191800163, None, 80.6807146570464, 76.4682467400166, 97.7439393850193, 93.0269542320505, None, None, 78.2007990890297, None, 106.459411886023, 86.0371314810416, None, 94.0767767890396, None, 104.363531826036]"
COC(COC(C)=O)OC,"[None, 88.5998782370989, 85.4384878951619, 92.5550674640292, 103.599853373109, 95.2025279351222, None, None, None, None, None, None, 94.539250922156, 99.9019428362424, None, 97.2582474191398, None, None, None, None, None]"
C/C=C/[C@@H]1CCCC(=O)O1,"[103.114161407051, None, None, None, None, None, None, None, None, None, 87.6128065800584, None, None, 106.668372383031, 108.77994016805, None, 97.4276748490688, None, 96.014524581034, None, 90.8620481820589, None]"
C/N=C1\O[C@H](C)CN1C,"[None, None, None, None, None, None, None, None, None, 88.1888598419952, None, None, None, 101.500208259024, None, None, 90.3016826450113, None, 92.6692741019905, None, None]"
C[C@@H]1CN=C(N(C)C)O1,"[None, None, None, None, 106.525927840034, None, None, None, None, 101.633240167009, None, None, None, 87.1038967810235, None, 91.5146575420164, None, None, None, None, None]"
COCC[C@H](N)C(=O)OC,"[86.5052531950368, 86.3891640300446, 87.6692823900229, None, None, None, None, 102.588308865023, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/CCCO,"[102.644784674988, None, 115.765997864997, None, 99.3503624250299, 69.0197149100244, 86.085449673991, 94.6352597990206, 81.3998399710143, None, None, 106.942593816016, 107.886367352023, 107.62532360804, 107.073743197042, 76.6389291880137, None, 96.8823695280187, None, 92.8819996530242, None, 103.289236418037]"
C=CC=C1CC1,"[None, 112.588919797993, None, None, None, None, 110.196855489986, None, 107.505469388986, 106.098594210989, 92.1133011280031, None, None, None]"
OC1C=CC=C1,"[74.2274121010027, None, None, None, None, None, 104.472090883011, 66.7788802710105, None, None, None, None]"
CC(=O)N(C)CN(C)C,"[85.973753072059, None, 92.22186018505, 90.3989465400154, 85.1918768580712, 74.4269599629626, 80.6719295310329, None, 97.5964747700706, None, None, 92.0737680610672, None, None, 89.2186021110705, None, 92.6573514310563, None, None, None, None, None]"
C1=NN(C2CC2)CC1,"[None, None, 83.4342241489788, None, None, None, None, None, None, 110.277176642015, 99.0868086450175, None, None, None, None, 88.7780907930056, None, 79.5781813440122, None]"
C1CC1/N=N/C1CC1,"[None, None, 65.7139974980238, None, None, None, None, None, None, None, None, None, None, 106.640134478031, None, None, None, None, None]"
C/C=C/C#CC(=O)O,"[104.84232119304, None, 141.153129477999, None, 119.570584932022, None, None, 82.5331212250423, None, None, None, None, None]"
CN(C)C(=O)CCCCN,"[92.2162126040286, None, 91.2347885280809, None, 84.8072138410436, 85.9737530720233, 88.4812790360416, None, 86.2191090910459, 90.9091113570828, None, None, None, None, None, 90.1573555750546, None, 95.451649008064, None, None, None, 88.2566308140737, None, 98.9694644620284, None]"
CCCCC(N)N,"[89.4457603689964, 86.6495802649935, 88.1348940680244, 81.1199709569718, 83.6933853660378, None, 100.136631201971, None, None, 97.1735337040327, None, 96.4267979940275, None, 97.6115349860326, None, 89.214209548046, None, None, None, None]"
C[C@@H]1C(=O)OC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 100.681309014022, None, None, None, 96.5968529330262, None, 101.200258956996, None, None, None]"
OCc1nn[nH]n1,"[85.8538988530049, 108.917364639024, None, None, None, None, None, 104.732507118031, 82.9259418590493, None, None]"
Cc1c(C(=O)O)ncn1C,"[None, None, 116.659570680988, None, 113.232744032008, None, None, None, 84.9283230779875, None, 88.2967913899723, None, None, 113.896648553973, 116.112382833014, 94.5260732330109, None, None]"
CC(C)n1cncc1CO,"[82.8217753650269, None, 79.5963791050019, None, None, None, None, 108.415984948006, 82.9353544939898, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1[nH]cnc1C(=O)O,"[79.5122928990002, 114.110629122967, None, None, None, None, 116.712281437033, None, 113.65192004402, None, 100.037484779972, None, None, 85.677568824022, None, 97.6611081970501, 116.239139651015, None]"
CCc1nc[nH]c1CO,"[None, None, None, None, None, None, 108.235262355963, 82.2588997920212, None, 99.8649198050505, None, None, None, None, 114.921370751025, 90.6304973610372, 83.4223014780445, None, 103.539612509047]"
COC1(CC(C)=O)CC1,"[72.7251555550145, 93.9142519579862, 88.6318811959824, 81.9551854359676, None, None, None, None, None, 95.9586762799966, None, None, 90.8256526600081, None, 96.6614863600057, None, None, None, None, None, None]"
CC(=O)CC1(O)CC1,"[86.9369793869812, None, 84.2562609390078, 90.9147589379972, 106.371560625995, None, None, None, 94.9872923480236, None, None, 87.5927262920021, None, 93.7567471990271, None, None, None, None]"
CC(=O)[C@H](C)C1(C)CC1,"[84.9440108030192, None, None, None, None, 96.5629674470047, None, None, None, 94.9653295330434, None, None, None, 100.00422680302, None, None, 97.3322934810242, None, None, None, None, None, None]"
Oc1cnoc1,"[114.05917338499, None, None, None, None, None, 82.1095526500416, 115.739642487028, 118.169357335029]"
C=CCC1(C(=O)O)CC1,"[None, 96.8710743660472, None, 103.232133099039, None, 110.315454691025, None, None, None, 110.134732099018, None, 106.029568221038, 83.1618852430243, None, 112.141505881016, None, None, None, None]"
CC(C)(O)c1cnoc1,"[None, None, 86.9162715899979, 105.225729192035, None, None, None, None, None, None, None, None, None, None, None, 105.240161899034, 115.028674790039, 116.851588435038]"
CCOC(=O)c1cnoc1,"[None, 97.0687397009762, None, None, 114.948353637992, None, None, None, None, None, 101.638887747923, None, None, 96.116181039027, None, 116.726714144068, 118.063935823045]"
CCOC(=O)C(C=O)C=O,"[91.1205818897986, 98.1681354689114, 103.232133098896, None, 78.7937950938167, 70.7874077629131, None, None, None, 101.65206543689, None, None, 96.6319934370088, None, 88.1185788338872, None, None]"
C=C[C@H](O)C=C(C)C,"[None, None, None, None, None, 97.1816913211191, None, None, None, 107.021032441103, None, 103.823246577116, 108.247812536109, 87.7132080200903, None, None, None, None, None]"
C[C@H](CN)C(=O)NO,"[None, None, 90.9373492620115, None, None, 83.4925824860098, 76.3050944000005, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C(=C)C(C)C,"[None, None, 103.480626663018, None, None, 74.3347161399815, None, 110.289099313021, None, 88.5057518870155, None, None, 109.128207663027, None, 82.408874443035, None, None, None, None, None, None]"
C=COC(=O)CC(C)C,"[None, 106.322614923976, 78.1512258779765, None, 95.5012222189745, 83.2880145519912, 88.5295972290266, None, 113.196976019027, None, 110.989399357, 92.2701783779994, None, 95.1749175390136, None, None, None, None, None, None]"
CN(N=O)C(=O)NC1CC1,"[78.8603110480054, 48.6557928420026, None, 76.8365945229784, None, None, None, None, None, None, 92.6448012510166, None, None, 104.359766772045, None, None, None, None, None]"
OCCC1(CCO)CC1,"[95.7804637240185, 84.8266666200302, 96.2874909960225, None, None, None, None, None, None, 102.407586273016, 91.2981669370279, None, 96.6608588510073, None, None, None, None, None, None, 107.20928514102, None, None, None]"
CC[C@@H]1C[C@]1(N)C(=O)O,"[86.6144397609752, None, None, None, None, None, None, 110.178030220016, None, 100.624833204022, None, None, 95.8105841560138, None, None, 107.65356151304, None, 94.4513996620211, None, None]"
C=CC/C=C/CCO,"[None, 85.6518409550156, 86.3715937779819, None, 101.797020015988, 73.8691044619799, 97.0662296650182, 109.669120421016, None, 105.749699207031, 74.5399115830341, None, 107.127708971012, 106.600601411023, 85.9116296810375, None, 93.3821243260099, None, 105.459790049014]"
Cc1ccc(=O)oc(=O)c1,"[None, None, None, None, None, None, None, None, None, None, 87.4364765510042, None, None, None, None, None]"
O=NN(CCO)CC(=O)O,"[None, 44.3479435570352, 74.850528537999, 79.4677397600413, 95.073888590019, 63.9048890510256, 84.8668271960358, None, None, None, None, None, None, None, None, None, None]"
CNCC[C@H](O)C1CC1,"[83.5634910030091, 85.4378603859852, 84.7381878510038, None, None, None, None, None, None, 93.0313467950395, None, None, 93.6368929800087, 90.847615475024, None, 98.9261663410308, None, None, 106.699747833023, 105.432179653013, None, None, None, None]"
CC/C(C=O)=N\N(C)C,"[72.2426011339844, None, 83.0376384609813, None, None, 57.6498793390163, 65.4190682680194, None, 100.100863189026, None, None, 82.6586230250108, None, 91.6784373910309, 88.3532672000438, None, None, None, None, None]"
CC[C@@H]1O[C@@H]1C(=O)OC,"[87.4553018210281, None, None, None, None, None, 100.528824327051, 93.5063711080172, None, 100.216952354053, None, None, 95.3474825140416, None, None, None, 98.345093007071, None, None]"
Cc1nonc1CCO,"[None, None, None, None, None, None, 78.7774798600006, 96.0891981520238, None, 92.8092086090296, None, None, 90.6010044380046, None, 94.4601847880346, None, 103.571615468002]"
C/C(=N\O)C1CCC1,"[None, None, None, 97.936584647961, None, None, None, None, 89.9628277850107, None, None, None, None, None, None, 98.8596503870203, None, None, None]"
C/C(=N\O)C1(C)CC1,"[None, None, 62.8600865659883, 103.027565164984, 86.1205901780093, None, None, None, 89.6791937170134, None, None, 82.2024239820211, 97.8801088380322, None, None, None, None, None, None]"
CCC(C)(CC)C(C)=N,"[None, 74.1910165789876, 76.0239703679969, None, None, 87.81737451397, 91.8484923299939, None, None, None, None, None, None, 99.8473495529879, None, None, None, None, None, None, None, 92.6347611070063, None, None, 88.2578858319992]"
CC[C@H](C)NC(=O)C(=O)O,"[90.4610699310369, None, None, None, None, None, 91.334562459043, None, 116.300008024004, None, None, None, None, None, None, None, None, None, None, None]"
COCCNC(=O)C(=O)O,"[85.9417501129614, None, 83.7278983609864, 107.323491778982, None, None, 94.0052407630061, None, 115.853849124989, 96.1657542501159, None, None, 95.2050379709732, None, None, None, 118.280426427998, 116.723576599005]"
C=C/C=C/C/C(C)=C/C,"[None, 115.068835366009, None, None, 77.8349613419903, 98.892908363972, None, 100.626715731018, 110.169245094002, None, 107.082528323019, 108.090935286006, 107.48162404701, None, None, 87.186100459923, None, None, 106.088554066996, 85.2966708610206, None, None]"
CN(C#N)C(C)(C)C,"[76.0446781649803, None, None, 76.2881516570076, 83.6237318670353, None, None, 94.1903559180382, None, None, 100.436580504034, None, None, None, None, None, None, None, None]"
CC(C)C1=NCCCN1,"[81.4111351328788, None, 93.4411101720036, None, None, None, None, None, None, None, None, None, 88.4128805550003, None, None, None, 84.2700661370086, None, 98.5622111209866, None, 89.4539179860115, None, 95.4604341340061]"
C=C[C@H](C#N)OCOC,"[None, None, None, None, None, 93.4931934190148, 91.0609685349847, 84.6390414289688, 110.077001271021, None, 108.706521615021, None, 96.5140217450213, None, 96.4751161870125, None, None]"
Cc1nc(N)ccc1O,"[99.0127625829548, None, None, 105.571486651018, None, None, None, 111.565452618973, None, 89.51102130501, None, None, 91.7474633809993, None, 112.29963814901, 110.979986721988, 77.4967339909882]"
CCCCNCC(C)(C)N,"[None, 87.5927262919665, 80.8764974649802, 81.6903766379942, 84.4683589810074, 74.0673973060143, 81.7801104249816, None, 88.268553485008, 100.171144197026, None, None, 97.0411293050103, None, 97.4565402629959, None, 90.6486951220269, None, 92.1547167220055, 90.2508544159969, None, None, None, None, None, None, None, 98.915498688022, None]"
CC(=O)[C@]1(C)CCC1=O,"[None, None, None, None, None, None, None, None, None, 95.180565120035, None, None, 99.3829928930188, None, None, 102.001587950042, None, 91.7750737770366, None]"
C[C@]1(O)OC12CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.1853275580185, None, None, None, None]"
CC(=O)C1(OC=O)CC1,"[None, None, None, None, None, None, None, None, None, 95.3550126220226, None, None, 99.1125365140239, None, None, None, None]"
CCCC[C@H](O)COC,"[89.2098169849857, 87.7138355289817, 89.7005290229952, None, None, None, 88.1003810730045, 84.7940361520055, 99.7281228430392, None, None, 97.0499144310238, None, 97.3266459000385, None, 98.7705441090313, None, None, 105.441592288025, 95.6737871940382, None, 95.6857098650437, None, None]"
C=C(CO)CC=C(C)C,"[None, 95.4811419310252, 84.1571145170085, 85.137283574995, 88.2974188990421, None, 99.0177826550135, None, 109.99668011901, None, 79.9691194510239, None, 103.939963251035, 76.5466853650326, None, 106.998442117018, 87.4007085380232, None, None, None, None, None]"
C=C(C)[C@H](C)C=O,"[None, 99.8203666660203, None, None, None, None, 110.334279961014, None, 88.3338144210215, None, None, None, 100.291625925043, None, None, 88.5572076250283]"
CCN1CC=CC1=O,"[82.2595273009127, 95.0945963869667, None, None, None, None, None, None, 100.393909891999, None, None, None, None, 73.3288192130242, None, 113.950614328015, 116.73173421602]"
CC1=C[C@H](CO)CCC1,"[100.547649597003, None, None, None, 96.912489960014, None, None, None, None, 88.1844672790419, None, None, 108.145528569011, None, 93.5722595530292, None, None, 97.3931618540132, None, 97.7903750510091, None, 85.3305563470421, None]"
CC[C@H](O)OC(C)(C)C,"[91.7116953679826, None, None, None, 84.7011648199903, 85.3525191619866, None, None, 100.075762829018, None, None, 98.9506391920046, None, None, 104.09119292001, 102.051788670022, None, None, None, None, None, None, None, None]"
CC(C)(C)OCCCO,"[85.5156715020027, None, None, 85.9787731440463, 86.8077125330223, 87.7627812310365, 89.8059505350144, 97.6460479810168, 100.156711490027, None, None, None, None, None, None, None, None, 93.2321496750318, None, 99.495944513019, None, 91.9313235180345, None, 106.674647473015]"
COCC(C)(C)C(C)=O,"[85.1743066059728, 85.8771166860176, 73.532759637973, 78.0746697799915, None, 80.5577228930003, 84.1903724940315, None, 95.7377931119836, None, None, 93.1261006540499, None, None, None, None, None, None, None, 94.8272775530352, None, None]"
CC1(C)C(C#N)C1(C)C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.402566201028, None, None, None, None, None, None]"
CCOC(=O)OCC=O,"[91.2027855690191, 96.2115624070002, 106.837172303997, None, 103.435446014989, 84.5913507449465, 81.5993878330099, None, 101.689088468046, None, None, 96.7631428180344, None, 86.2184815820118, None, 90.7716868860374]"
CC(C)=CN1CC1,"[None, None, None, 91.9087331940202, None, None, None, None, None, None, None, None, None, 104.05479739803, 105.211296485035, None, None, None]"
CC/C=C/N1CC1,"[None, 101.603119735014, None, 90.9637046400163, None, None, None, 100.387007293016, None, None, 83.1512175900155, None, 108.901676914028, 103.181304870024, 105.27404738502, None, None, None]"
Cc1ccnc(NC#N)c1,"[104.046012271981, None, None, None, None, 97.556314193958, None, None, None, None, 91.2222383480056, None, None, 113.567206328984, 107.127081462014, 93.6714059750286, 116.095440089914]"
Cc1cccnc1NC#N,"[105.163605800977, None, None, None, None, None, 94.1520778689565, None, None, None, 90.7127010399723, None, None, 110.952376326022, 113.46805990702, 107.379967589017, 91.5096374699934]"
Cc1cccc(NC#N)n1,"[101.197748921003, None, None, None, None, None, None, None, None, None, 91.1143067999928, None, None, 113.239646631062, None, 116.033944207998, 93.3074507550201]"
CCN(CC[C@H](C)O)N=O,"[76.8209067979823, None, 68.621246694996, 80.1649022589933, None, None, None, 42.8375293939963, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C#CC(C)C,"[92.8964323599877, None, None, 122.593295785024, None, 124.450094916009, 76.1350394610018, None, None, None, None, 82.6937635290291, None, None, None, None, None, None]"
COC(=O)C#CC1CC1,"[93.3965570329378, 95.7271254589749, None, 121.350200455988, None, 136.292444763929, None, None, None, 98.0250634169516, None, None, 96.7060394989645, None, None, None, None]"
CC1(C)C(N)C1(C)C,"[None, None, None, 96.3182389370162, None, None, None, None, None, None, None, None, None, None, 97.1107828040128, 93.2647801430208, None, None, None, None, None, None, None]"
C[C@H]1CC[C@@H](C)C1N,"[None, None, None, None, None, None, None, None, 99.4419787390482, None, None, None, 95.1335019450468, None, 95.1617398500469, None, None, 99.3986806180149, None, None, None, 98.7266184790352, None]"
CC(C)[C@H](N)C(C)(C)O,"[85.8137382769636, None, None, None, None, 81.7907780779904, None, 97.1478058349906, None, None, None, 92.5569499909887, None, None, None, None, 98.4787524240189, None, None, None, None, None, None, None, 104.057307433988]"
CC/C(N)=C/C(=O)OC,"[None, 100.001089257992, 112.84243343403, None, 117.674880242993, None, None, None, 99.7306328790328, None, None, None, None, 100.297901015027, None, 119.860494090039, 97.2231069150145, None, None]"
CCN(CC)C(=O)NN,"[81.3847797550523, 85.3769920129962, None, None, 92.1333814160237, None, 77.3881749340126, 74.6936512880383, 99.6026210429993, None, None, 90.1673957190293, None, None, None, None, None, None, 76.0917413399328, 82.8224028740253, None]"
CCCc1cnc(C)o1,"[89.7494747249787, 73.9833111000126, 111.724839904998, None, None, None, 112.147780971001, None, None, 99.676039596028, None, None, 97.4132421420339, None, 84.6214711770132, None, 116.928144533023, 89.4633306210234, None, None]"
O=NNCO,"[None, None, 68.9852019150045, 90.4165167920424, 84.5298548630305, None, None, None]"
C=C[C@H](O)CC(=O)OC,"[None, None, None, None, 96.4606834800133, None, 102.996817224026, 93.4498952979815, 109.563071400034, None, 109.265632134036, None, 107.585790541033, 95.3154795550154, None, 98.5797813730135, None, None]"
CC1(C)C=C(C(=O)O)CC1,"[67.1767209770404, None, None, None, 110.228230939996, None, 110.848209832036, None, None, None, None, None, None, None, None, None, 113.110379777067, 112.783447588072, None, None, 96.0622152650562, None]"
Cc1ccc(NC#N)nc1,"[105.39703914903, None, None, None, 97.2237344239773, None, None, None, None, None, 89.7168442570254, None, None, 110.897155534019, 115.644261118983, 92.0662379530506, 107.005344716036]"
COC(=O)C(=O)CCC=O,"[None, None, None, 81.5673848738766, None, 86.5874568739006, 76.1864951989076, 85.0130367928806, None, 98.1693904869083, None, None, 90.0218136309331, None, 90.7603917239232, None, 90.7453315078899]"
CCCCCCC(=O)C#N,"[None, 87.1346447219816, None, 88.4298232980288, 82.6711732050148, None, None, None, None, 100.223227444038, None, None, 97.1013701690722, None, 97.2488347840209, None, 97.3956718900425, None, 97.9899229130403, None, 87.9108733550549, None]"
CC1(C)C[C@H](O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.3095743400258, None, None, None, 110.231368485024]"
CCCC(C)(C)CCC#N,"[88.0790457670227, 86.5416487169806, 83.8414774900206, 85.9097471540065, None, 85.6342707030243, 82.3894216639771, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC/C=C/[C@H](C)O,"[None, 85.6543509909736, 86.194636239965, None, None, None, None, 109.659080277006, None, 106.625701770996, 74.5850922309914, None, 107.093823484991, 108.264755278995, None, 101.578646884004, None, None, 104.524801639021]"
CC1(C)CC[C@](C)(O)O1,"[85.3970723009811, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.782217433994, None, 99.0410004880262, None, 101.844083191012, None, None, 105.680045707993]"
C=CCC#C[C@H](C)O,"[None, None, 109.760109226001, None, None, None, None, 109.81533001804, None, 106.646409568015, 77.013552061031, None, None, None, None, None, None]"
CC1(C)CN=C(NN)N1,"[82.41703206005, None, None, None, None, 90.0437764460203, None, None, None, None, None, None, None, None, None, 87.2005331670292, None, 80.553330330047, 79.3805160090475, None, 90.1347652510403]"
CN1CCN(C)C1=NN,"[60.1184997450259, None, None, None, None, None, None, 64.2594316360223, None, 92.8023060100113, None, None, 90.6756780090301, None, None, None, None, None, None, 79.1815956560147, None]"
CN(C)C1CCC1,"[80.0757959810756, None, 82.8487582520658, None, None, None, None, 91.7744462680739, None, None, None, None, None, 91.1550948850681, None, None, 99.0102525470681, None, None, None]"
C=C(C)COC(=O)OC,"[None, 100.77731789103, 96.6470536530065, 81.5567172209749, 103.256605949977, None, 103.298649053013, 93.2465823819954, 110.892762970995, None, 89.0385070280259, None, None, 83.9864320690113, None, 98.6626125610184, None, None]"
COCC(C)(C)OC,"[83.7668039190308, 84.9935840140011, 80.4880693939978, 85.2100746190252, None, 84.4777716160193, 82.3015704040205, None, None, None, 93.2340322020271, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@H](OC)C(C)=O,"[None, 101.234144442947, None, None, None, 84.5323648989528, None, 87.297797061962, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](C#N)OC,"[None, None, None, None, None, 88.8602944720478, 110.018642934026, None, 108.740407101043, None, 97.4333224300188, None, None]"
CC(C)=CN1CCC1,"[None, None, None, 95.0826737159968, None, None, None, None, 83.5390181519995, None, None, None, None, None, None, None, None, 100.299783541987, None, None, None]"
CC/C=C/N1CCC1,"[None, None, None, 97.406967052014, None, None, None, None, 100.191224485011, None, None, 81.5843276170122, None, 108.018771751045, None, 91.08544138603, None, 100.808693341022, None, None, None]"
C/C=C(\CC)N1CCC1,"[100.17553675998, None, None, 76.5705307070081, 94.4325743919973, None, None, None, None, 82.3818915560317, None, None, 106.893020605034, 89.4815283820131, None, 99.822876702014, None, None, 91.7324031650374, None, 101.131232967028, None, None, None]"
COCCC(C)(C)C,"[85.1931318760323, 83.9337213130018, 84.9747587440129, 84.4482786929867, 84.9264405509923, None, None, 95.1780550840413, None, None, 91.9752491480306, None, 98.1411525820152, None, 99.9502610290134, None, None, None, None, None, None, None, None]"
CC/C(C)=N/CCO,"[79.5599835830224, 87.1892380049864, 89.3867745230383, None, 76.8152592170322, 76.4487939609944, 98.628727074997, 99.9101004530078, None, None, 86.1651433170038, None, 91.7788388310271, None, None, 84.0316127170043, None, 93.3281585520035, None, 106.246058826027]"
COCOc1cccnc1,"[85.2157221999753, 89.5492993540203, 73.3294467219513, 101.103622570991, None, None, None, None, None, None, 96.717334661043, None, None, 95.9649513700165, None, 112.320345945993, 111.898659898023, 106.854115047025, 106.167620201011]"
CC(=O)/N=C(\N)NC(C)=O,"[None, None, 99.057315721878, None, 112.785330115032, 114.465799216998, 102.201763321, 91.2774591399732, None, 95.7039076259978, None, None, None, None, 117.093806909033, 97.1471783259922, None, None]"
N#CCNCC(=O)O,"[None, None, 72.1001565909874, 77.1459564600177, 84.3478772530262, None, None, None, None, 94.5838040610436, 77.7715829330433, None, None]"
CC/C=C(\C)[C@H](O)CC,"[74.0924976659866, 98.7918794149774, None, 100.053800014002, None, None, None, None, None, None, None, 82.0800597270091, None, 106.229116083034, 87.1365272490125, None, None, None, 103.912352855033, 97.8474783700076, None, 100.492428805036, None, None]"
CONC(C)(C)CO,"[53.928123459996, 55.9010117559731, 72.3185297230067, 85.6970216029729, None, 83.6274969210258, 98.6776727770161, 95.6813173020192, None, None, 81.6828465300132, None, None, None, None, None, None, 93.8320482790154, None, 103.192600032031]"
CON(OC)C(C)(C)CO,"[51.2825455158626, 44.9133291658919, None, None, 64.1665603038644, 88.1882323328541, None, 85.8909218838757, 97.3975544169308, 95.4472564449324, None, None, None, None, None, None, None, None, None, None, None, 93.6055175298739, None, 103.397167965907]"
CCCc1c(C)n[nH]c1C,"[89.2110720030539, 76.8560473020006, None, None, 108.048892183005, None, None, None, 110.931668529003, None, 100.071370266029, None, None, 96.8014208670448, None, 89.082432658022, None, 91.1074042010459, None, None, 102.980501990032, 88.5810529670751, None, None]"
CC1=C(CO)CCC1,"[104.94084010604, None, 100.568984903021, 79.9885722300104, None, None, None, None, 86.5322360820044, None, None, 80.1655297680274, None, None, 84.2851263530063, None, 95.1040090220143, None, 83.8759904850048, None]"
C=C(C)[C@H](O)CC(=O)O,"[None, 99.3114568669854, None, None, None, 94.0943470410309, None, None, 107.47409393903, None, 86.99847526904, None, None, None, 106.667744874032, 92.4590585870219, None, 109.387368880014]"
CCOC(=O)/C=N/C(C)=O,"[90.0205586130076, 95.45666907998, None, None, 91.1670175559667, None, 77.3367191959998, 61.1909126259578, None, 101.639515256993, None, None, 95.5871909520071, None, 95.8563923129695, 95.4999672010133, None, None]"
CC[C@H](CO)CC(=O)O,"[86.7694344840119, None, None, 93.045779502003, None, 91.7474633809993, None, 108.383981989015, 99.3986806180149, None, None, 94.5448985030348, None, None, 88.2145877110372, None, 103.309316706022, 88.8157413330532, None, 107.945980707015]"
C[C@H](CCO)C(=O)O,"[None, None, 85.9266898969994, 94.1175648740079, None, None, 109.317715380976, 101.015771310998, None, None, None, 96.4042076700132, None, 89.1006304190117, None, 104.540489364017, None]"
CC(=O)C[C@H](C)CCO,"[None, None, 87.3147398050619, None, None, None, 89.1100430540949, 98.1078946050992, 95.1127941481348, None, None, 88.7743257391221, None, None, 100.774807855107, None, None, 98.2999123591138, None, 92.502984217125, None, 105.23827937211]"
CC(=O)C[C@](C)(O)C(=O)O,"[89.4846659270052, None, 89.4294451350019, None, None, None, None, None, 111.500819191993, None, None, None, None, None, None, None, None, None, None]"
COC(CCNC=O)OC,"[None, 87.3737256509843, 88.3815051049368, 83.3551580149287, None, 99.8385644269744, None, None, None, None, None, None, 92.6165633460166, 99.8322893369902, None, 92.9353379179965, None, 108.41033736702, 93.659483304023, None, None, None]"
CCOc1cn[nH]c1,"[88.7429502890943, 63.9212042850915, 104.074250177124, None, None, None, None, None, 101.542251362132, None, None, 94.586941606107, None, 116.151915900128, 97.7401743311002, 119.764485213103]"
CCCOC(=O)CCN,"[90.3725911619749, 88.1938799139825, 94.074894261973, 101.620062477971, None, 93.4034596319917, 78.2397046470029, 86.6778181699935, 100.206912209972, None, None, 97.9886678950078, None, 96.2906285410146, None, 92.8638018919987, None, 90.9229165550479, None, 99.6446641460002, None]"
C=C1CC(C)(C)C=CC1=O,"[None, None, None, 69.2600508570597, None, None, None, None, None, None, 110.524415188069, None, 82.9460221470342, None, None, None, None, None, None, None, 106.884862988055, 111.611260776071]"
C[C@@H]1[C@@H]2CCN1C[C@H](N)C2,"[None, None, None, None, None, None, None, None, None, None, None, 99.4444887750419, None, None, None, None, 96.8001658490836, None, 93.9355872640393, None, 97.804807758044, None, None, 98.479379933053, None, 96.9997137110435, None]"
NNC(=O)Cn1cnnn1,"[82.855660850977, 85.6850989319673, None, 84.1477018819966, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)NC(C)(C)CCO,"[87.1220945420489, None, 96.0270747609666, 95.4334512470029, 80.5872158159971, None, None, 88.3099690790104, 95.3380698790297, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)[C@H](C)CCO,"[None, None, 96.9677107519816, None, None, None, 87.054323570006, 95.9680889149729, 100.134121166013, None, None, None, 91.1971379879976, None, 105.071989486995, None, 100.409597616995, None, None, 94.7833519230034, None, 91.1105417460023, None, 103.192600031996]"
C=C[C@H]1CCC[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, 109.446982235007, None, 107.019777422999, None, 99.2135654630185, None, 97.3636689310163, None, 99.0447655420167, None, None, 101.471970354024, None, None]"
C=C(C)/C=N/CCCC,"[None, 103.421640816988, None, None, 77.4220604199627, 72.7992016169703, 88.7994260989518, None, 110.877075245999, None, 90.1855934799833, None, None, 97.6523230710009, 79.8222823450022, None, 98.6431597819962, None, 97.1095277860159, None, 100.074507810985, None, None]"
COC(=O)Nc1ccco1,"[None, 102.047396106962, None, 80.6204737929845, 119.532934391974, None, None, None, None, None, None, None, None, 85.6286231218959, 119.992270980028, 118.122921668896, 118.917975571886]"
CC(=O)/C(C)=C/N(C)C,"[None, None, 94.0905819870047, 96.8296587720091, None, 94.6296122179992, None, None, 96.0747654449889, None, None, 85.8946869380089, None, None, 102.242551406004, 89.7042940769857, None, None, None, None, None]"
C#CN=O,"[None, 61.7318253839833, None, None]"
CC[C@@H]1C[C@H](O)C(=O)O1,"[91.5058724160029, None, None, None, None, None, None, None, None, 100.579025047031, None, None, 98.2302588600399, None, None, 100.011756911036, None, None, None]"
C#C[C@H](N)CC[C@H](C)N,"[None, None, None, None, 90.8595381459939, None, None, None, 130.956108228026, None, 102.094459282022, None, 97.1716511770374, None, 97.7081713720026, None, None, None, None, None, 102.547520780019, None]"
C=CC/C=C/CCCO,"[None, 85.2351749790332, 86.0584667870234, None, 98.5948415890112, 74.3742492069887, 85.9681054910375, 94.8511228950107, 109.571856526048, None, 106.43870408904, 74.22678459204, None, 107.74643284502, 106.46694199404, 82.2099540900378, None, 96.7851056330503, None, 92.7928933750351, None, 103.72598268204]"
CC(C)[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.2953992669948, None, None, None, None, 96.3558894769925, None, 93.9701002590235, None, 108.167491384027]"
CCC/C=C/c1ccco1,"[89.6873513339928, 68.2667041099994, 101.813962759016, None, 125.354335385044, None, None, None, None, None, 99.8235042110124, None, None, 97.3097031570456, None, 78.1462058060606, None, 107.700624688028, 103.720335101019, 118.358865053049, 118.277288883041, 117.694333022015]"
Cc1ccn(C(C)(C)C)c1,"[108.374569354003, None, None, None, 77.5977629400185, 80.4077482419865, None, None, None, None, 89.7155892389929, None, None, None, 115.724582270995, 100.676288942, None, None, None, None, None, None, None, None, 116.188311422001]"
CC[C@H](C)N1CCCC1,"[88.907985155963, None, None, None, None, None, None, None, None, 99.1677573060272, None, None, 96.724864769024, None, None, 99.6063860970255, None, None, 89.4350927160233, None, 95.5244400520229, None, None, None, None, None]"
C[C@H](O)CCCN,"[None, None, None, 92.5820503509967, 83.849635107, 90.439107116021, 101.197748921003, None, None, None, 106.236646191015, 96.8647992760274, None, 96.2498404560106, None, 91.5849385500173, None, 100.181184341001, None]"
C=C(C=O)C=O,"[None, None, None, None, None, 111.041482604012, None, None, None]"
CC(C)OCCN,"[85.6938840580878, None, 86.4914479970717, 87.4113761910319, 79.5794363620446, 88.8452342560858, None, None, None, 93.3137258450756, None, None, None, 93.9399798270639, None, 90.6763055180642, None, 100.857639043077, None]"
CC(=O)c1coc(C)n1,"[None, None, 104.792120473024, None, None, None, 114.126316847999, None, None, 94.2888748310034, None, None, 120.39073919502, 90.766039305016, None, None]"
CC(C)C(C=O)C=O,"[87.5845686750227, None, 74.4715131019928, 70.847648626975, None, None, None, None, None, None, 93.8904066160107, None, None, None, 82.7816147890213, None, None]"
CCCC[C@H](C)NC,"[89.0083865959592, 86.0189337199806, 87.1591175729911, None, None, None, 81.8114858750094, 100.072625284025, None, None, 96.9570430990085, None, 95.8055640840265, None, 96.5529273029944, None, None, 99.5474002509961, None, None, 92.6102882559968, 90.144805395015, None, None]"
CC(C)CCNCC(C)C,"[87.0838164930029, None, 85.4642157640256, 80.163019731998, 80.9881940670548, 82.8901738460326, 79.0780566710264, 88.0219424479886, None, None, None, None, 94.7908820310201, None, None, None, 97.1816913210478, None, 89.4520354590519, None, 91.5868210770482, 90.5702564970466, None, 96.0565676840348, None, None, None, None, None, None]"
CN1OCC(C)(C)C1=O,"[74.1332857509907, None, None, None, None, None, None, None, None, 92.2720609050303, None, None, 95.1240893100349, None, None, None, None, None, None, None]"
C[C@@H]1C(=O)CC[C@@H]1O,"[None, None, None, None, None, None, None, None, 98.9939373130023, None, None, None, 91.1130517819959, None, 98.1116596590183, None, None, 103.633738859023]"
C=C=CO,"[None, None, None, 86.5567089329961, None, None, None]"
C=C(C)c1cccn1C,"[None, 90.3474908019669, None, None, None, None, None, 72.7220180100225, None, 110.321102272011, None, 87.4151412450224, None, None, 114.992279268024, 117.408188918024, 117.404423863998, 92.743947673016, None, None]"
COCCOCCNN,"[84.1734297510386, 85.3851496300112, 82.7282765239776, 79.962844361004, 82.1246128660036, 76.1770825640027, 65.13229665503, 63.8440206780366, 95.5620905920348, None, None, 94.8824983450385, None, 95.0299629600229, None, 91.1017566200601, None, 87.4264364070296, None, 75.415914147034, 79.7250184499981, None]"
COCCCCCCNN,"[85.8055806599842, 85.5313592270345, 85.6894914949919, 88.7191049469762, 87.4251813890328, 87.5795486029997, 80.8557896679968, 67.0273738349895, 66.7769977440152, 95.2828490870264, None, None, 93.5214313239792, None, 98.2484566210297, None, 97.0511694490206, None, 97.3636689310163, None, 97.0210490170253, None, 90.7685493410453, None, 77.9290876920024, 80.6123161760051, None]"
CCCOCCCCNN,"[90.1510804849991, 85.3035734600032, 86.8560307260073, 87.6799500429959, 86.5811817840235, 89.4187774819932, 81.6345283370282, 68.2522714030358, 67.9171815970258, 99.6408990920454, None, None, 98.0928343890302, None, 93.3720841819996, None, 94.6484374880587, None, 97.1139203490405, None, 96.2153274610264, None, 91.4908122000409, None, 79.107549594059, 80.0136725900184, None]"
CC1(C)CCO[C@@H]1CO,"[84.1589970440037, None, None, None, None, None, None, 96.1023758409905, None, None, None, None, None, None, None, 97.1233329840167, None, 92.3912876150146, None, None, 92.0348625030228, None, 103.814461451031]"
C/C=C/C(=O)[C@H](C)CC,"[101.586804501019, None, 96.1525765610065, None, None, None, None, 89.0134066680179, 83.9569391460145, None, None, 104.966567975047, 106.855370065022, None, 99.8391919360441, None, None, 96.7926357410313, None, 100.015521965027, None, None]"
C=CCC(=O)[C@H](C)CC,"[None, 93.4373451180132, 69.2845237079979, None, None, None, None, 89.4601930759956, 109.581896669987, None, 106.834034759005, 79.6233619920051, None, None, 99.8931577100149, None, None, 97.251972329013, None, 100.523176745994, None, None]"
N/C=C(\C=O)CCCO,"[107.533079785023, None, 104.035344619008, None, None, None, None, 98.9732295159833, 87.3730981420216, None, 104.701759177002, 86.4650926189955, 90.7603917239946, None, None, None, None, None, 100.812458395012]"
COc1nnc(OC)nn1,"[72.9774141730197, 108.497561118014, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CCCNC(=O)CC#N,"[None, None, 77.0832055600335, 103.097218664022, None, None, 83.1098019960844, None, None, None, None, None, None, None, None, None]"
CCCCCC1(C)CC1,"[89.2625277409953, 87.4942073790012, 87.1622551180189, None, 94.415004140006, 96.0233097070475, None, None, None, 100.112158351033, None, None, 97.064347138023, None, 97.2902503780233, None, 96.5127667270245, None, 96.1444189440271, None, 97.7094263900351, None, None, None, None, None, None]"
CC=C=CCC(=O)OC,"[80.5301124969986, None, None, None, 81.219744888041, None, 100.338689100031, None, 88.8094662430334, None, None, None, None, 81.0176869900161, None, 98.3187376290306, None, None]"
CCC=C=CCC(=O)OC,"[77.7088320329877, 78.5992673039868, None, None, None, 81.16138655101, None, 100.331786501013, None, 100.398929963986, None, None, 85.652468464014, None, None, None, 80.9398758740342, None, 98.3187376290306, None, None]"
CCC(=O)/C(C)=N/C,"[83.6563623350243, 87.7941566809929, None, 81.7267721599736, None, None, 74.5304989480222, 100.279075745004, None, None, 88.4944567250083, None, 90.9285641360337, None, None, 82.4691153070255, None, None]"
C[C@@H]1CCC(C)(C)O1,"[None, None, None, None, 84.153349463018, None, None, None, 101.000711095001, None, None, None, 96.6439161080144, None, 96.9840259860118, None, None, None, None, None, None, None]"
C#CCCC(=O)C(=C)C,"[None, None, 73.7674480039869, 84.8906725379756, None, None, None, None, 131.650133181986, 88.770560684989, None, 91.8328046049979, None, 108.942464998996, None, 89.4143849190043, None, None]"
CN1CC(=O)C=C(O)C1,"[82.8192653289976, None, None, None, None, None, 114.682289822022, None, None, 92.3768549080511, None, None, 77.8738669000348, None, 113.885980901035, 86.2134615100245, 76.1651598930328, None]"
C[C@H](N)CCCCO,"[None, None, None, 87.0342432819854, 87.1628826270173, 85.8971969740026, 94.7588790719939, 100.712684464015, None, None, None, 96.1481839980175, None, 92.1967598250064, None, 91.4581817320163, None, 92.1597367940285, None, 88.6061533270117, None, 104.452638104025]"
CNn1c(C)n[nH]c1=O,"[69.7990810879829, None, None, 114.195970346966, None, None, None, None, None, 96.7192171880026, None, None, 84.6183336319854, 90.1780633719667, None, None, 94.9352091010124]"
C#CCCCc1cn[nH]c1,"[None, 125.720173132012, 79.3905561529865, 80.5878433249955, 109.600094431012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1O[C@H](CO)C[C@@H]1O,"[None, None, None, None, 99.8071889770179, None, None, None, None, 101.699128612021, None, None, None, None, 94.399943924044, None, 104.721839465023, 97.8022977220503, None, None, 105.383233950994]"
C#CCCCCCC#N,"[None, 125.156670050008, 77.8989672600071, 89.8687014350343, 90.1353927600387, 83.2691892820031, None, None, 131.581107192018, 88.1901148600277, None, 97.1308630920334, None, 97.3417061160361, None, 98.9092235980379, None, 92.2356653830152, None]"
CCCC[C@H](O)CC(C)=O,"[89.1652638460269, 89.7137067119976, 89.2330348179984, None, None, None, 87.0430284079632, 88.0702606410092, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(=O)ccn1O,"[106.406701129978, None, None, None, None, None, None, 52.7076184550099, None, 91.187097844023, None, None, 114.310176985034, 114.763238483032, 112.25445750091, 71.2266640630169]"
C=C[C@@H]1OC[C@H](CC)O1,"[None, None, None, None, None, None, 90.9411143159663, None, None, 110.178657729014, None, 108.412219894015, None, 95.1058915490095, None, None, 98.4116089610101, None, 100.307941159002, None, None]"
CCOC(=N)C1CCC1,"[89.8636813630113, 82.9002139899715, 99.2926315969616, None, 100.744059914007, None, None, None, None, 101.276815055017, None, None, 96.0446450130293, None, 97.2055366630232, 90.2489718890017, None, None, 99.2405483500217, None, None, None]"
C=CCCCCCCN,"[None, 99.2794539079949, 74.4388826340038, 88.1235989060172, 87.5111501220297, 87.8104719149874, 81.0245895890343, 86.5328635910384, 109.60323197604, None, 105.629217479015, 84.0410253520162, None, 97.5607067570182, None, 97.2237344240486, None, 97.2174593340288, None, 97.4395975200386, None, 90.3838863240177, None, 98.3181101200321, None]"
C=CCCCCCCNC,"[None, 99.2781988900337, 74.4401376520363, 88.14681673903, 87.58958874701, 87.7483485240373, 80.548310258024, 82.8324430180356, 82.4251896769938, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn[nH]c1C(=O)O,"[112.821725637011, None, None, None, None, 116.401664482033, None, 111.918740186008, None, 89.7218643290127, None, None, 116.227844489008, 108.195101780028, 113.693335638022]"
NCc1ccnc(CO)c1,"[76.4098884030213, 94.0912094960031, None, None, None, None, 97.7646471820027, 87.5713909859846, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C=CC1=CCC=C1,"[None, None, None, None, None, None, None, None, 83.6042790880131, None, None, 115.189317094026, 76.5347626940271, None, None, 115.998176195017]"
COc1ccncc1C=O,"[77.4007251140166, 103.51200211301, None, None, None, None, None, 100.288488380016, None, None, 97.9685876070229, None, None, 112.223082051025, 105.921636673061, 107.912722730028, 90.1008797650189]"
C/C(O)=C/C(=O)O,"[104.535469291994, 122.646006540998, None, 119.553642189029, None, None, 91.587448586011, None, None, None, 116.661453208019, 113.569716365013]"
CCOC(=O)/C=C/OC,"[None, 94.6308672359961, None, None, None, None, 105.779192130028, 69.4131630529941, 101.385374112028, None, None, 95.6411567260492, None, 116.805152769049, 110.474214468017, None, None, None]"
CC1(C)C=CC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.809433091047, 108.397159678018, 84.0209450640312, None, None, None, 98.4592996450324, None]"
CC1=CC[C@H]2CCCC[C@H]12,"[105.705773576964, None, None, None, None, None, None, None, None, None, None, 85.9116296810018, None, None, 112.346701323998, 86.2925276440032, None, None, 98.3199926470274, None, 97.0292066340047, None, 97.0919575340246, None, 98.4781249150205, None, None]"
C=C1N=CCO1,"[None, None, None, None, None, None, 115.330506619026, None, 109.457022379017, 69.5273696910268, None]"
COCCc1ncc[nH]1,"[85.3412240000508, 88.1838397700078, 78.0420393120025, 111.876069574009, None, None, None, None, None, 96.0038569280252, None, None, 95.005490109049, None, None, None, 115.577745165044, 118.801258898038, None]"
CC1=C(C)CC(C=O)=CC1,"[99.9533985740411, None, 99.6616068889931, None, None, 99.62270133102, None, None, None, None, None, None, None, None, None, None, 76.8723625360308, None, None, 109.221078995042, 71.3873063670393, None]"
O=NN(O)CC(=O)O,"[None, 34.231870967965, 53.7988566060014, 70.3356012830194, 78.4825506299604, None, None, None, None, None, None]"
CCOC(OCC)C(=N)N,"[None, None, None, None, None, None, 91.3609178370122, None, 103.904195238018, None, None, None, None, None, 86.6370300849895, None, None, None, None, None, 95.1661324130001, 103.810068888006, None]"
CC[C@H](NC=O)C(=O)O,"[89.9998508160242, None, None, 99.4928069680269, None, None, None, 110.531317787051, 99.9772439160523, None, None, 97.3649239490488, None, None, 111.685306838062, 94.8504953860479, 111.028304915045]"
Cc1ccnnc1NN,"[None, None, None, None, None, None, 88.2629059039866, 64.2180160420198, None, 90.1736708090134, None, None, 111.145021589, 108.446105380001, 73.106053518016, 82.7207464159966, None]"
CC[C@@H]1OOC1(C)C,"[88.6406663219959, None, None, None, None, 87.7044228940055, None, None, 99.4576664640086, None, None, 96.4016976340195, None, None, None, None, None, None, None, None]"
CCC1(CC)COO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2809665600312, None]"
CC(=O)CC(=O)NC=O,"[None, None, 86.440619767986, 85.7679301199722, None, None, 106.581776141, None, 94.6132969840047, None, None, None, None, None, 96.291256050013]"
CCn1[nH]c(C)cc1=O,"[83.8571652150167, 69.4106530170005, None, None, 109.390506425042, None, None, None, None, 100.530706854046, None, None, 91.3640553820399, None, 71.6703129260382, 91.0321031210219, None, None, 119.490891289045]"
C=CC[C@H](N)CC(=O)O,"[None, 100.162359070977, None, None, None, 95.6474318159977, None, 111.525292043003, 109.536716021994, None, 104.644028349005, 85.0343720990051, None, None, 99.8398194450069, None, 93.1047653479968, None, 112.426394967011]"
COc1nccc2c1CC2,"[76.7719610960346, 104.696739105015, None, None, None, None, None, None, None, None, None, None, None, None, 105.752209243061, 113.454882218053, 92.9698509130164, None, 94.3836286900496, None]"
CC(=O)OCC(=O)C#N,"[None, None, None, 84.1244840490195, None, None, None, None, 97.4502651730117, None, None, 85.5821874560131, None]"
COC(C)(C)C(N)=O,"[83.6500872450045, 80.1467044980036, 77.7966832930156, None, 83.5465482600162, 103.348849773029, None, 95.355640131021, None, None, None, None, None, None, None, None, 115.887107102048, None]"
COC(C)(C)[C@H](C)C(C)=O,"[83.0106555740494, 82.2074440540085, 81.8667066670127, None, None, None, None, 84.2073152370244, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)NCC(=O)C(C)C,"[89.6697810820015, None, 100.300411050985, 93.3061957369876, 78.5547141650279, None, 84.5216972460154, 78.7379467929934, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(CC(C)=O)OC,"[None, 95.2370409299994, 73.3809024599641, 85.5903450729569, None, 101.232889424985, 65.0871160070014, 117.390618665997, None, 85.3826395940176, None, 95.0638484460086, None, None, 97.4697179519983, None, None]"
CC(C)CCNC#N,"[86.3885365210105, None, 86.6853482779745, None, 79.5800638710074, None, None, None, None, None, 93.6645033760104, None, None, None, 97.9522723729927, None, 92.8261513520225, None, 92.4935715820061]"
CC(C)N(CN)C(C)C,"[78.4769030490104, None, 72.8042216890289, 70.1655463440207, 80.4692441240096, None, None, None, None, None, None, 90.464207476029, None, None, None, 88.4147630820312, None, 98.862160423014, None, None, None, None, None, None, None, None]"
CCCNC#N,"[89.9967132709965, None, 80.1592546780075, None, None, None, None, None, 97.45716777203, None, 93.4567978969997, None, None]"
C=CCCN1CCNCC1,"[None, 98.3507405880211, 66.8353560810462, 80.3286821080078, None, None, None, None, None, None, 109.051024056043, None, 106.283709366039, 83.2327937600593, None, 91.5435229560505, None, 92.2588832160279, None, 91.7054202780341, None, 94.4231617570568, None, None, None, None]"
CC1=C(C=O)C[C@H](C)C1,"[None, None, 101.874203623043, None, None, None, None, None, None, 84.2098252730181, None, None, 87.8217670770302, 87.4007085380232, None, None, 100.627343240016, None, None, None, None]"
C=C(C)C[C@H](C)C=O,"[None, 98.5615836120238, 96.6037555320088, None, None, None, None, 110.594068687, None, 88.2227453280166, None, None, 85.5081413940217, None, None, 100.730254716006, None, None, 87.7194831100031]"
C[C@H](O)C/C=N/O,"[None, None, None, 100.80555579603, None, 62.5413119940084, 100.887759475036, None, None, None, 104.457658176048, 85.3456165630397, None, 104.899424512038, 82.1792061490441]"
C=CCCC#CC(C)=O,"[None, None, 63.2384744930317, 125.95486149799, None, 115.463538527012, None, None, 109.299517620022, None, 106.218448430025, 85.5326142450313, None, 86.1977737850284, None, None, None, None]"
C[C@@H]1CN(C)[C@H](C)CN1,"[None, None, None, 83.6419296279894, None, None, None, None, None, 100.79928070601, None, None, None, 92.1754245190246, None, 90.1661407010324, None, None, None, 100.648678546034, None, None, 90.8865210330328, None, 94.800294666032]"
CCCCN(C)C(=O)CO,"[88.5032418510218, 88.0790457669871, 81.3471292150047, None, None, 96.6131681670207, None, 85.1768166420022, 95.261513781009, 99.5649705029874, None, None, 96.4475057910109, None, 97.5098785280396, None, 91.9463837340678, None, 91.4123735749893, None, None, 83.5051326660137, None, 107.400675386001]"
COC(OC)[C@H](O)CO,"[None, 87.0530685520092, None, None, None, None, None, 96.5171592899777, None, None, None, 92.5098868160006, None, None, None, None, 105.110895045003, 91.8685726180146, None, None]"
C=CC[C@H](C=C)OC,"[None, 100.707036882993, None, None, None, None, 85.8771166859819, 109.421254366, None, 106.289356946989, 85.5087689029845, None, None, 107.315961671001, 109.41121422199, None, 95.3819955089901, None, None]"
CC(C)=CC(=O)/C=C\O,"[97.6560881249914, None, None, None, None, 105.838805485021, None, 121.740511054001, 85.0594724590487, None, None, None, None, None, None, 115.201239765032, None, 96.0546851570396]"
CC[C@H](C)[C@H](C)C(=O)O,"[88.5496775170116, None, None, None, None, None, None, 110.371302992027, 99.6691369970098, None, None, 96.3094538110384, None, None, 99.1872100850137, None, None, None, 99.65093923602, None, None, None]"
CCOC(=O)[C@H](C)N(C)C,"[90.144805395015, None, 97.8700686939862, None, None, None, None, 79.9860621939811, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO[C@H](C)CCO,"[89.4463878779948, 86.6238523959871, None, None, None, 88.5898380930172, 97.5607067570182, 101.593079591039, None, None, 93.8728363640194, None, None, 100.313588740023, None, None, 99.3986806180149, None, 92.033607485026, None, 106.619426681011]"
CNCC(C)(CO)CO,"[None, 87.3385851470017, 85.1661489890291, 90.0751518960125, 89.2255047100174, None, None, None, 93.0219341599919, None, None, 93.9920630740038, 90.8915411050558, None, 104.114410753022, None, None, None, None, None, None, None, None]"
CN(C#N)CC(C)(C)C,"[76.0867212680168, None, None, 78.3187707810172, 80.8124915469991, 85.8363286010135, None, None, 93.1480634689945, None, None, 96.7989108310154, None, 100.745942441038, None, None, None, None, None, None, None, None]"
COCC#CC(=O)C(C)C,"[85.2791006089936, 70.1166006420016, 119.150153902014, None, None, None, 80.5815682350114, 78.9067467140309, None, 96.0051119460221, None, None, 76.980294084008, None, 84.0598506220043, None, None, None, None, None, None]"
C/C=C/COC(=O)CO,"[102.489789952022, None, 99.9345733040173, None, 103.206405229996, None, 91.3734680170162, 92.5669901349991, 87.2783442830111, None, None, 106.580521123003, 108.798765438002, 83.2164785260291, None, 82.8757411390333, None, 107.796006056002]"
COC(=O)[C@H](O)[C@H](C)O,"[None, 105.431552143979, None, None, None, None, None, None, 99.0115075650293, None, None, None, 109.615782156008, None, 101.614414897057, None, None, None]"
COC[C@H](O)C[C@H](C)O,"[88.2698085029691, 89.1796965529904, None, None, None, None, None, None, None, None, None, 95.0255703969983, None, None, 107.677406855016, 98.8125872119965, None, None, 101.847220736004, None, None, 108.060187345012]"
COCCN[C@H](C)C(=O)O,"[88.4938292160099, 87.361175471016, 83.2798569349761, 87.1810803880427, None, None, None, None, 111.923760257995, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1ccc(CC)nn1,"[80.340604779049, 99.8529971340093, None, None, None, None, None, None, None, None, 100.114040878028, None, None, 87.3046996610516, None, None, None, None, None, None, None, None]"
C#CCOC(C)(C)CC,"[None, 116.74742194098, 70.8601988070147, 85.2596478300071, 85.1372835749593, None, 83.2058108729847, 88.983913745021, 131.70723650102, 81.6382933910186, None, None, None, None, None, None, None, 95.8112116650122, None, 99.1006138430184, None, None]"
Cc1[nH]c(=O)[nH]c1C(N)=O,"[104.035344618972, None, None, None, None, None, 104.428792761978, 99.8291517919981, None, None, 84.9032227180152, None, None, 84.551817677975, None, None, None]"
C[C@@H]1CCCC(N)=N1,"[None, None, None, None, None, 102.127717259009, None, None, 101.080404738014, None, None, None, 98.2465740940344, None, 97.0499144310238, None, 91.0515559000085, None, 99.9672037720063, None]"
CCNC(C)(C)CO,"[82.1233578479711, 82.3793815199667, 84.7400703779991, 83.3068398220507, None, 80.8225316910094, 98.768034073002, 100.417755234046, None, None, 90.1190775260443, None, 94.232399021039, None, None, None, None, None, None, 92.0486677010236, None, 104.309566052029]"
C[C@](N)(CN)[C@](C)(N)CN,"[None, None, None, 88.8552743999891, None, None, None, None, 88.8377041479621, 99.8881376379919, None, None, None, None, None, None, 100.257112929988, None, None, None, None, 101.888636329971, None, 91.1331320698739, None, None, None]"
O=C/C=C/CCC(=O)O,"[None, 97.9798827689943, None, 101.37847151301, 68.5974013529849, 94.9019511239894, None, None, 89.3415938750097, 111.648911316012, 106.759988697013, 81.6006428510067, None, 92.8838821800194, None, 112.94534491002]"
C/C=C(/C)C=C(C)C,"[104.328391321982, None, 87.9761342909615, 110.671252294019, None, 96.6596038330104, None, 85.0073892120019, None, None, 106.525300330999, 88.8358216210382, None, None, 98.6174319130255, 87.4038460830153, None, None, None, None, None]"
CCCCC(=O)CN(C)C,"[89.5398867190084, 87.8073343699953, 82.3147480929872, 82.1867362569538, None, 75.7146084310289, 73.8371015029894, 79.7840042960275, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC(=O)NCCCO,"[86.536628645029, 87.5751560400108, None, None, 105.245181970985, 87.9692316919433, 92.7740681050113, 100.685074068013, 98.9675819350332, None, 85.616700451033, None, 112.926519640032, 95.4968296560212, None, 100.170516688028, None, 93.8339308060106, None, 108.904186950022]"
O=CCCC1OCCO1,"[None, 84.3447397079985, 84.9973490679916, 87.0687562770409, None, None, None, None, None, None, 89.5216889580187, None, 100.09082304498, None, 93.8696988190273, None, None, None, None]"
C=C(C)C(C)(C)OC,"[None, 99.2593736200456, 91.2209833300088, 73.7517602790265, None, 73.3664697530005, 85.0023691400146, 108.93305236402, None, 88.2058025850237, None, None, None, None, None, None, None, None, 94.0799143340316, None, None]"
C=C1C[C@@H]1COC,"[None, None, None, None, 83.1637677700195, None, None, 106.97961684703, None, 97.15031587102, None, None, 94.3566458030107, None, 95.2866141410169, None, None]"
CCc1occc1CO,"[75.2734696040012, 110.064451090981, None, None, None, None, 105.523795966995, 84.1062862879941, None, 100.316098776017, None, None, 83.3200175110174, None, 117.757711430998, 118.098448817994, 85.3004359150111, None, 103.688959650991]"
NCCNC(=O)CO,"[88.5201845940147, 76.4343612539952, None, 100.471721008017, None, 86.1412979749926, 92.7489677450033, None, None, None, None, None, None, None, None, None, 102.227491190007]"
COC(OC)C(N)=O,"[None, None, None, None, 83.1072919600194, 103.909215310006, None, None, None, None, 85.900962027993, None, None, None, None, None]"
CCOC(=O)O/C=C/C=O,"[None, 97.6040048779803, 106.937573744029, None, 82.0373891149741, 107.299646436971, None, 101.357136206993, None, 101.852868317025, None, None, 97.0461493770333, None, 114.069841037999, 115.512484229138, None]"
COCC(=O)/C(C)=C/O,"[84.0849509820123, 78.7228865769957, None, None, 96.4951964749975, 105.759111842008, None, 111.935682929001, 97.9955704940261, None, None, 82.9347269850271, None, 89.0567047890156, None, None, 102.547520780019, 81.790778078026]"
C#CC[C@H]1CCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 88.1988999860412, None, None, None, None, None, None, None, None, None, 102.838684956033]"
O=C(O)C[C@H](O)CCO,"[None, 111.224087723014, 96.1287312189953, None, None, None, 87.0386358450099, 97.1678861230113, 109.895651170015, 92.9761260030362, None, None, 108.408454840025, 99.5430076880072, None, 93.8257731890312, None, 107.790985984014]"
CC[C@H](O)[C@H](O)CCO,"[89.6133052719658, None, None, None, None, None, 88.5434024269918, 97.7677847269948, 99.2775713809996, None, None, 97.8700686940219, None, None, 105.092697284014, None, 105.203766377019, 97.8556359870227, None, 94.079914333996, None, 104.501583806008]"
C[C@H](O)/C=C/C#N,"[None, None, None, None, None, None, 101.225359317004, None, None, None, None, 110.178030220016, 107.08629337701]"
CC(=O)N(CCN)CCN,"[85.2828656630198, None, 92.1365189609801, 91.7073028049937, 74.7143590850217, None, None, None, None, 97.490425749053, None, None, 91.8371971679868, None, 85.8369561100476, None, 100.784220490012, None, None, None, None, None, None, None]"
C=C(C)[C@H](O)C1(C)CC1,"[None, 101.076639683987, None, None, None, 98.5810363910104, None, None, None, 110.487392157019, None, 89.2242496920206, None, None, None, 105.32236557804, 97.9296820490497, None, None, None, None, None, None]"
COC1(CCO)CCC1,"[82.8763686480317, 89.1414185040157, 88.4505310950122, 89.2844905560112, 96.450643336003, None, None, None, None, 95.4397263370227, None, None, 99.6534492720137, None, 91.9708565850417, None, 104.669756218047, None, None, 98.9117336340672, None, None, None]"
OCCC1(O)CCC1,"[96.4826462950292, 89.4137574100059, 89.4143849190399, 100.106510770011, None, None, None, None, 104.659088565038, 91.3446026030177, None, 100.538236962027, None, 102.415743890031, None, None, 99.0441380330183, None, None, None]"
N#C[C@H](N=O)C(N)=O,"[None, None, None, None, None, None, None, None, 115.095818253048, None]"
COc1cnoc1,"[63.2911852490413, 103.815088959993, None, None, None, None, None, 96.7794580519218, None, None, 115.167981788009, 119.197844586036]"
COC1(C#N)CCCCC1,"[85.769185137969, 80.0902286880035, None, None, None, None, None, None, None, None, 95.7635209810256, None, None, None, None, None, None, 97.8267705730242, None, None, None, None, None]"
NNC1=C(N=O)CCC1,"[42.7044974860112, 97.3059381030194, None, None, None, None, None, None, None, 79.4915851020168, None, 75.7233935570067, 88.2698085030405, None, 95.4924370930323, None, None, None]"
CC1=C(C)[C@H](C)C(=O)C1,"[None, None, None, None, None, None, None, None, None, 86.6784456790276, None, None, 86.6018895810425, None, None, None, 100.447875666041, None, None, 78.5522041290343, None]"
C/C(N)=C/C(=O)[C@H](C)O,"[106.510867623965, 112.837413362007, None, None, None, None, None, None, 92.0361175210196, None, None, 100.989415932994, None, 117.122044813998, None, 100.86579666002, None, None, 105.627334952019]"
COCCOC(=O)C(=O)O,"[89.0065040689996, 85.3725994499716, None, 95.624213982985, None, None, 86.8026924609993, None, 108.117918172973, 96.397305070888, None, None, 92.7094346779961, None, 97.3561388228927, None, 113.023156026002]"
C=C=CCNC,"[None, None, None, 71.3120052870333, 83.5427832060079, None, None, None, 79.8241648719975, None, 93.9418623540057, 91.651454503992, None, None]"
CNc1ncnc(N)c1N,"[72.6975451589772, 103.016270002977, None, None, None, None, 106.872312808015, None, 105.492420517003, None, 92.5387522300347, None, None, 86.7870047360389, 106.97961684703, 88.3833876320034, None, 80.2245156140211, None]"
CN(C#N)c1ncccn1,"[82.908999115985, None, None, 97.0599545749984, None, None, None, None, None, None, 95.8934153440187, None, None, 106.074748869031, 115.231360197027, None]"
CN(C#N)c1cccnn1,"[80.6273763920384, None, None, 95.3895256170068, None, None, None, None, None, None, None, None, None, 112.396274535015, 111.657696442061, 109.111892429032]"
NCC[C@H](O)CO,"[90.3876513780082, 86.6966434400173, None, None, None, 98.9180087240157, 100.50874403903, None, 91.9055956490281, None, 98.0200433450356, None, None, 107.617793500023, 93.750472109043, None, 109.010235971039]"
CCc1ccncc1O,"[80.7233852689744, 102.84182250099, None, None, None, None, None, 113.250314283999, None, 99.7274953340051, None, None, 88.7423227800246, None, 111.900542425018, 107.041740238015, 105.05818428903, 87.198650640034]"
C=C1CC(=C)CN(C)C1,"[None, None, None, None, None, None, 80.4359861470222, None, None, 110.401423424022, None, 76.0459331830128, None, None, None, 77.3737422270133, None, 91.7298931290437, None, None, None, None]"
Cc1cc(O)c(N)c(=O)o1,"[106.764381260038, None, None, None, None, 112.414472296041, None, None, None, None, 86.9928276880186, None, None, None, 70.4987536230712, 80.8777524830483, None]"
CC(=O)[C@H](C)CC=O,"[86.5579639510107, None, None, None, None, 85.9335924960177, None, 95.314852046017, None, None, None, 100.079527883008, None, None, 90.3801212699916, None, 90.589081766999]"
C=NC=O,"[None, 73.4072578380046, None, 97.0963500969957, None, None]"
CCOC1=CC=CCC1,"[91.5861935680141, 54.8411490550094, 103.912980363996, None, None, None, None, None, None, 101.495188187036, None, None, 97.637262855039, None, 117.70249063903, 109.333403106044, None, 75.0726667240445, None, 79.878758155038, None]"
C[C@H](CN)[C@H](N)CO,"[None, None, 86.6815832240197, None, None, None, 97.7834724520265, 98.3507405880211, None, None, None, 90.0356188290409, None, 98.1976283920153, None, None, 99.0999863340199, None, 90.9473894060218, None, 106.041490892044]"
CC(=O)OCC#CCO,"[95.4403538460212, None, 100.915997379965, None, 120.92788689902, None, 120.413329518999, None, 97.3134682110361, None, None, 85.6920015310212, None, None, None, None]"
C#C[C@H](C)N(C)C(C)=O,"[None, None, None, None, 92.4151329570258, 93.9180170120123, 86.529726045975, None, 131.56604697602, None, 101.450007539008, None, None, 91.4738694570124, None, None, 97.6893461020145, None, None]"
C#C[C@H](C)N(C)C=O,"[None, None, None, None, None, 97.6441654540215, None, 131.657035781004, None, 101.585549483022, None, None, 92.9403579900195, None, None, 93.2271296030088]"
CC(C)=NOCCO,"[None, None, None, 55.1028203079908, None, None, 98.1687629780168, 87.6598697550109, None, None, None, None, None, 96.8786044740282, None, 92.3906601060162, None, 106.167620201011]"
Cc1cnc(C)n1C#N,"[115.261480629022, None, None, None, 112.916479496022, None, None, None, None, 87.5218177750385, None, None, 116.412332135042, 89.1018854370442, None, None]"
OCCCCC1OCCO1,"[94.7990396480352, 85.6386632660132, 87.6071589990014, 89.2342898359953, 86.7518642320562, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](C#N)CO,"[87.9868019440416, None, 87.9798993450234, None, None, None, None, 96.6420335810191, None, None, None, 94.8479853500186, None, None, None, 98.7943894510424, None, None, 94.5869416060356, None, 102.920261126041]"
CCCC[C@H](C#N)CO,"[88.8169963510144, 88.1160687979649, 89.9590627309845, None, None, None, None, 96.7631428179987, 100.290998416009, None, None, 96.5504172670008, None, 97.4565402629959, None, 98.8414526259949, None, None, 94.582549043011, None, 102.770286474992]"
C=CN(CO)C(C)=O,"[None, None, None, None, None, 88.6080358540069, None, 110.742160811018, None, 105.178666017046, None, None, 105.920381655029, None, None, None]"
C=CN(C=O)CO,"[None, None, None, None, None, None, 110.603481322047, None, 105.611019718025, 92.6648815390373, 90.2207339840373, None, 103.767398276043]"
COC(=O)C/C=C/CO,"[None, 101.482010498034, None, 79.6177144109837, 96.3508694050409, None, 97.7307616960169, 81.357169359015, 98.390273655064, None, None, 80.6066685950194, None, 108.144273551014, 108.126075790024, 80.5614879470621, None, 103.559065288033]"
C/C=C/C=C/C(C)C,"[102.269534292972, None, 115.564567476006, None, 98.4423569020038, 68.4505642469632, None, 81.4895737580018, None, None, 106.955771505018, 107.860011974018, 107.570730325, 107.270153514009, 76.6339091160264, None, None, None, None, None, None]"
CCC/C=C/C=C/C(=O)O,"[89.8592888000224, 67.7069660819858, 102.071241449009, None, 118.449853857998, None, 108.676401183026, None, 110.613521465986, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(C=C)=C(C)C,"[None, None, None, None, None, 95.3776029460012, None, 109.691710744995, None, None, None, None, None, 78.8364657059943, None, None, None, None, None]"
C=CCCC(=C)C1CC1,"[None, 98.7843493069964, 62.5149566160036, 95.609153767023, None, 105.323620595966, None, None, None, 109.263749607005, None, 105.912224038014, 83.3482554160175, None, 85.8557813800001, None, 109.111892429032, None, 93.8383233689995, None, None, None, None]"
COc1cccc(C#N)n1,"[81.7154769979308, 106.510867624, None, None, None, None, None, None, None, None, None, None, None, 114.280056553039, 111.53470467805, 114.857364833044]"
C=C(CC)[C@H](O)CCC,"[None, 98.4398468659745, 77.1346612979749, None, None, None, 88.6889845149809, 89.5562019530029, 110.88648788101, None, 85.2985533880158, None, 100.417127725012, None, None, None, 105.02367129401, 97.9692151160213, None, 97.4998383839936, None, 100.121570986009, None, None]"
C/C=C(/CO)CCCC,"[101.113035206038, None, 94.1985135350176, 82.1647734420092, 99.0140176009873, 75.0080332969937, 87.6479470840054, 89.2738229030381, 85.5985026900433, None, None, 106.382855788038, 81.696651728014, None, 103.079648412031, 85.3136136040135, None, 97.2381671310122, None, 97.1095277860159, None, 100.131611130019, None, None]"
CC/C(=N\OC)OC,"[80.9806639589669, None, None, 54.4734287810104, 68.507040056999, 101.928796906012, 64.2569216000286, 100.978748280021, None, None, 88.4994767969957, None, 96.2040322990192, None, None, 98.2936372690226, None, None]"
Cc1ccc(C)n1CCO,"[109.881845972014, None, None, None, None, None, None, 80.6631444050195, None, None, 86.2511120500721, None, None, 119.500303924021, None, None, None, None, 97.6328702920501, None, 95.7515983100201, None, 104.919504800023]"
CCCC[C@H](CC)CON,"[88.3971928300399, 86.6978984579785, 87.079423930014, None, None, 88.5346173009783, None, 56.5981742549964, 56.8780432690389, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@H](C#N)N(C)C,"[None, 99.8109540310084, None, None, None, None, 81.5523246580217, None, 109.611389593019, None, 106.625701770996, 85.383267103016, None, None, 93.413499776002, None, None, None, None, None]"
Cc1ccn(O)c(=N)c1,"[103.271038656976, None, None, None, 56.2775171559856, None, None, None, None, 90.9862949640306, None, None, 115.459145964023, 114.599458634017, 79.5712787449939, 105.085167175997, 113.56720632902]"
C[C@H](N)C[C@]1(C)CO1,"[None, None, None, None, None, None, None, None, 101.724856481027, None, None, None, 99.2650212010313, None, 97.8895214730085, None, 98.5251880900087, None, None, 102.854372681029, None]"
CC[C@H](O)/C=C/CO,"[90.8206325879851, None, None, None, None, 97.1233329840167, 80.8972052619992, 100.019914528016, None, None, 97.7941401050353, None, None, 104.160218910014, 107.927782946025, 107.90582013101, 79.7978094940284, None, 103.210170284023]"
C[C@H](N)C(=O)NC(C)(C)C,"[None, None, None, None, 99.6339964929915, 98.008120673923, 83.3112323850039, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCOC=C,"[None, 100.259622966017, 75.2489967530273, 68.0527235410046, 101.810197705026, None, 109.445099708011, None, 106.221585975017, 85.5991301990417, None, 96.6633688870366, None, 108.50509122603, 115.690696785009, None]"
C[C@H](N)c1cccn1C,"[None, None, None, None, None, None, None, 77.1440739330225, None, 100.747824968033, None, None, None, 98.6657501060105, None, 116.660198190022, 117.431406751037, 117.558163569038, 91.9495212790242, None, None]"
CC[C@H](CC#N)OC,"[90.5570788080085, None, None, None, None, None, 84.9992315949868, 99.3597750600061, None, None, 97.9604299900078, None, None, 92.2613932520216, None, 94.5085029809126, None, None]"
CCOc1ncccc1C,"[None, 76.8660874460109, 105.361271135978, None, None, None, None, None, 106.330772541027, None, 101.363411297012, None, None, None, None, 106.763753751039, 113.151795371034, 110.637994316924, 89.5060012330227, None, None]"
CCOc1cc(C)ccn1,"[89.2593901960032, 79.3221576719808, 105.03559396498, None, None, 103.224602991058, None, None, None, None, 101.357136207028, None, None, 95.5056147819991, None, 113.765499173018, 91.3370724950367, None, None, 113.355735796018, 106.380973261043]"
CCOc1ccc(C)cn1,"[None, 77.0047669350175, 104.763255058989, None, None, None, 104.889384368028, None, None, None, 101.379099022044, None, None, 95.4717292960489, None, 113.468687416019, 110.424641257035, 89.5706346600378, None, None, 106.337047631047]"
CCOC(=O)n1cnnc1,"[None, 99.0874361540159, 104.728742063898, None, 97.6617357059772, None, None, None, None, None, 101.884243767017, None, None, None, None, 118.103468890017, None]"
CC(C)=C(C)COO,"[96.0107595270078, None, None, 99.5856783000421, 94.5568211740403, 55.8803039590254, 44.814810252998, 85.6631361170228, None, None, None, None, None, 86.6520903010228, None, None, 84.8159989670214, None, None]"
CNCC(O)CNC,"[None, None, 78.1505983690138, 100.584045118983, None, None, None, None, None, None, None, None, None, 92.0756505879911, 106.337675140009, None, None, None, None, None, None]"
C=C(C)[C@H](CC)C(C)=O,"[None, 99.4739816980388, None, None, 89.4558005130067, None, 85.2834931719825, None, 110.14414473403, None, 88.1512093020189, None, None, None, 96.8980572530505, None, 99.4815118060198, None, None, 94.660987668027, None, None]"
CC/C=C(\C)CC(C)=O,"[73.7944308909901, 98.5327181979897, None, 98.3683108400124, 91.1576049209905, 70.0475746519619, 84.7620331929793, None, 100.280958271999, None, None, None, None, 106.170757746003, None, None, None, 80.8582997039904, None, None, None, None]"
O=C1N[C@H](C(=O)O)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.4020757970465, None]"
CCC(N)(C#N)C#N,"[93.9839054570243, 65.2759962159882, None, None, None, None, None, 100.261505493012, None, None, 99.5222998910238, None, 103.923648017005, None]"
C[C@@]12C=CCC[C@@H]1CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.3836204020172, None, None, 107.28395871201, 106.594326321004, 82.0656270200098, None, 95.6116638030167, None, None, 93.3312960969955, None, 94.4689699140124, None, 94.6584776319977, None]"
CC/C=C/C/C=C/CO,"[75.6229921169748, 99.5229273999865, None, 85.9825381980011, 86.0860771830251, None, 97.4672079160046, 81.1758192580092, 100.392654874038, None, None, 83.5001125940264, None, 106.560440835018, 107.229365429005, 74.1138329720041, None, 107.06809561602, 108.065207417035, 80.7007949450314, None, 103.348849773029]"
C=C[C@H](O)C/C=C/CC,"[None, None, None, None, 102.615919260989, None, 100.766022728987, 76.9796665749739, 110.407698514007, None, 106.973969266008, None, 106.041490892008, 86.5749066940036, None, 106.551655709004, 108.023164313999, 83.6099266689989, None, 100.521921727997, None, None]"
CC1=CC(=O)C1,"[108.697736489008, None, None, None, None, None, 86.4437573130137, None, None, None, 91.3351899680415, None]"
CCc1ncc(C=O)[nH]1,"[78.6011498310177, 109.239276755996, None, None, None, 111.227225268042, None, None, None, 100.138513729037, None, None, 85.5006112860408, None, 115.074482947031, 92.1434215600341, 98.520168018057]"
COC1=CC(=O)OCC1,"[69.1050561339873, 105.699498487016, None, None, None, None, None, None, None, 101.001338604035, None, None, 114.366652795034, None, None, 89.2506050700254, None]"
CCC[C@@H]1OO[C@@H]1CCC,"[88.712829856992, 86.8428530369692, None, None, None, None, None, 86.8905437209915, 88.6877294969841, None, 100.219462390011, None, None, 96.3791073100052, None, 96.6865867200137, None, None, None, 96.6966268639883, None, 96.3784798010068, None, 100.227620007027, None, None]"
CO/N=C/c1ccncn1,"[63.6965560630523, 55.9022667740056, None, 110.427151293029, None, None, None, None, None, None, None, None, None, None, 114.329629764021, 105.975602447032, 107.185439799045]"
CCCCOCCOCO,"[None, 86.022698773971, 85.9204148069796, 84.60013587096, 86.6853482780102, 83.089094198994, None, 89.1614987920007, 99.1771699410034, 100.264015529006, None, None, 96.8315412990044, None, 95.7666585260177, None, 93.6958788260025, None, 94.9019511239894, None, 91.9652090040203, None, 95.9655788790149, None, None]"
O=CCCC(O)O,"[None, 85.8344460740183, 86.2674272839952, 91.3013044819843, 100.29476347, None, 90.9994726529973, 89.0385070280259, None, 97.8537534600274, None, 93.4222849020155, None, None]"
CCc1coc(CC)n1,"[79.6622675499782, 108.890381751914, None, None, None, 110.48864717498, 78.5741669440145, None, None, 100.814340922008, None, None, None, None, 119.374174615019, 86.2241291629975, None, 101.079149720017, None, None]"
CCCCCc1cnco1,"[89.3152384970049, 87.1365272490125, 88.3733474880287, 74.9408898339848, 112.138995845023, None, None, None, None, None, 99.6208188040247, None, None, 97.105135223027, None, 96.8164810830424, None, 97.6065149140453, None, 85.073905166048, None, 116.667728298039, 116.92563449703]"
C[C@H](CO)NCCN,"[None, None, 97.9315645760093, None, 83.9832945239836, 75.2904123470298, 87.4967174150305, 101.206534047016, None, None, None, 92.0549427910434, None, 104.708034267022, 93.4994685090347, 86.87924855902, None, 92.0474126830268, None, 98.3407004440464, None]"
C=C(CCC)[C@H](O)CC,"[None, 98.5327181979897, 75.2985699640092, 89.4633306209877, None, None, None, 90.5068780879926, 110.671879803017, None, 85.8018156060294, None, 97.2162043160319, None, 100.625460713021, None, None, None, 104.931427471029, 97.7508419840376, None, 100.60161537101, None, None]"
CCNC1=NCCN1,"[83.3545305060373, 84.3736051219969, 108.234007338001, None, None, None, None, None, 100.729627207043, None, None, 91.1914904070119, None, 95.4064683600354, 86.8748559960311, None, None, None, 89.8003029540287]"
COC1=CCCO1,"[49.2199234329694, 107.374947516994, None, None, None, None, None, 96.9313152300022, None, None, 118.37455277801, None, None, None, None]"
CC(C)OC(=O)CCO,"[88.8922974310383, None, 92.3034363549867, 102.364915660981, None, 92.9052174860012, 82.784124825015, 94.9377191370061, None, None, None, 97.1076452590207, None, None, None, 93.6143026559944, None, 93.9142519580219, None, 103.897920147998]"
C#C/C(C)=C/O,"[None, 136.473794864971, None, None, 112.248182410997, 121.787574228989, 87.2143383649944, None, None, 107.910840203033, 74.7200066660075]"
CC1(C)OO[C@]1(C)CO,"[83.6205943219719, None, None, None, None, None, None, 93.5578268459943, None, None, None, None, None, None, None, 98.7981545049973, None, None, 89.5442792819973, None, 102.992424661002]"
COCCOC[C@H](O)CO,"[85.4397429128734, 85.2602753388985, 82.9635923988472, 86.4048517549336, 87.7345433259294, None, None, None, 98.6883404298821, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCC/C=C/CCCO,"[99.7883637070298, 76.3728653720434, 104.364786844032, None, 101.475735408014, 77.2946760930346, 88.6952596050364, 95.9605588070275, 106.746811008047, 92.5651076080395, None, 89.8260308230707, None, 106.333910086055, 107.016012369045, 85.1862292770497, None, 97.3009180310678, None, 93.2936455570549, None, 104.893776931052]"
NNCCCCO,"[64.9829495130147, 68.2108558090334, 80.6323964639901, 88.6387837950363, 86.5541988970203, 95.9756190229895, 79.9214287670373, None, 78.7479869370037, 89.9283147900265, None, 97.7546070380281, None, 94.338448042021, None, 88.923045372032, None, 103.310571724019]"
C=CCCC(C)(C)C#N,"[None, 99.1577171619455, 76.1657874019955, 77.9472854529921, 78.9644775419921, None, None, None, 109.59883941298, None, 106.192720561019, 84.0943636169885, None, 98.8295299550251, None, None, None, None, None, None, None]"
CC1=CCOC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 90.1849659710206, None, None, 112.305285729995, 80.6236113380123, None, 95.6612370139985, None, None, 91.9438736980028, None, None]"
COC(=O)C(C)(C)ON,"[None, 99.7406730230075, None, 85.7032966930284, 75.9474142700118, None, 46.189054963024, 56.2969699350435, None, None, None, None, None, None, None, None, None, 80.8501420870467, None]"
CNC(=O)[C@@H]1NC(=O)[C@@H]1N,"[99.8335443550227, 101.999705423047, None, None, None, None, None, None, None, None, 92.609660746927, None, None, 109.315205345054, None, None, None, 98.7667790550408, None]"
CCCCOC(=O)C(O)O,"[89.0610973520045, 88.8050736799375, 89.3296712040398, None, None, None, 88.2547482869715, 84.4802816520129, None, 100.378222167039, None, None, 96.8240111910234, None, 98.0269459439825, None, 96.5039816010466, None, 78.5258487509938, None, None]"
CCCCOC1=CCCC1,"[89.062352370037, 88.4875541259901, 87.8424748739423, 61.7142551319563, 107.12080637203, None, None, None, None, None, 100.263388020043, None, None, 96.8647992760274, None, 98.2390439860534, None, 95.4190185400393, None, 118.436048660033, 84.6892421490204, None, 95.3386973879925, None, 86.6106747070204, None]"
CO/C=C/C#CC(C)=O,"[62.2771307049977, 105.688830834007, None, None, None, 108.018144242011, 82.1723035499902, None, None, None, None, 110.267136498005, 100.987533405998, 94.836062679013, None, None]"
CCCCOCC(C)=O,"[88.3959378120431, 88.4404909510376, 85.9574378380288, 85.1077906519981, 79.6798378020052, 79.0378960950565, 84.4940868500494, None, 100.280330763072, None, None, 96.3176114280535, None, 98.0639689750317, None, 93.570377026034, None, 81.6200956300646, None, 93.828910734059, None, None]"
C=CC[C@H](O)C(=O)OC,"[None, 101.71356131902, None, None, None, None, 103.451761249019, None, 109.524165842026, None, 106.691590216043, 86.1952637490347, None, None, 109.224216539998, 98.9016934900212, None, None]"
Cc1cc(N)c(O)cc1N,"[104.20414454001, None, None, 106.29751456404, None, 114.938313494018, None, None, 106.437449071043, None, 88.7404402529937, None, None, 110.858877485045, 79.3428654690355, None, 74.6585107840201, 114.266878864001, 86.7336664710309, None]"
CN[C@H](C)C(C)(C)C,"[81.1638965870393, None, None, None, 83.5911013990464, None, None, 90.2357942000349, None, None, 92.1089085650142, None, 98.8652979680417, None, None, 100.173026724022, None, None, None, None, None, None, None, None]"
C=C[C@H](C)[C@](C)(O)/C=C/C,"[None, None, None, None, None, None, None, None, 102.650432255973, 109.43756960003, None, 105.248319516013, None, 99.1275967300216, None, None, 101.58492197406, None, None, 105.251457061041, 107.391262750989, 106.055296090009, 86.8171251680698, None, None]"
CCOC(C)(CO)OCC,"[None, None, 90.327410513875, 88.9475182230059, 85.2646679019944, 97.4797580960086, None, None, None, None, None, None, None, None, 101.756859440018, None, None, 92.6906094080437, None, 107.117041318004, None, None, None, None, None]"
CCCCN1NC1(C)C,"[89.0466646449696, 88.4448835140265, 84.7582681389888, 70.1040504619976, None, None, 94.3353104970289, None, None, None, None, None, 96.9877910400379, None, 98.4147465060378, None, 93.2503474360216, None, 82.8079701670261, None, None, None, None, None, None]"
C=CCN[C@H](C)C(C)=O,"[None, 93.9148794670203, 70.7572873309178, None, None, None, 84.4388660579748, None, 109.524165842026, None, 108.006221571006, 78.8414857780173, None, 95.9172606860298, None, 101.119937805021, None, None, 94.6641252130191, None, None]"
CC(=O)[C@H](C)NC(C)C,"[83.8954432640271, None, None, None, None, 83.0075180290217, 82.9730050340018, None, 94.5386234130149, None, None, None, None, None, None, 94.8504953860123, None, None, None, None, None, None, None]"
O=C1C=COCC1,"[None, None, None, None, None, None, None, 115.072600420035, 108.178786546034, None, None, 93.456170388037, None]"
N#CCCCc1cn[nH]c1,"[None, None, 85.2069370739975, 82.1723035500259, 110.917863331003, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCCCc1cn[nH]c1,"[95.338069878994, 86.3151179680175, 88.7711881939874, 77.7659353520219, 109.382976317025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCc1cn[nH]c1,"[86.7738270470008, 81.5008689200089, 88.4266857529654, 78.6005223219836, 108.998940808996, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@@H]1CCOC(=O)O1,"[89.6252279430427, 89.6691535730031, None, None, None, None, None, None, None, None, 100.334296537043, None, None, 97.130235583035, None, 98.7184608620201, None, None, None, None, 94.8147273729956, None]"
NCCNC(=O)CN,"[88.5572076250283, 75.8990960769555, 101.352116135005, None, None, 83.1976532560053, 86.0553292420313, None, None, None, None, None, None, None, 85.4259377150509, None, None, None]"
C=C(C)O[C@H](C)OC,"[None, 100.997573549973, 98.2258662970153, None, None, None, 83.8314373460103, 116.424254806011, None, 91.3653104000011, None, None, None, 102.384995949001, None, None, 96.4537808810307, None, None]"
Nc1ccn(CCO)n1,"[110.675644857008, None, None, None, 84.4457686569931, None, 99.519162345996, None, None, 91.1940004430056, None, 119.691694169002, 117.69245049502, None, None, 93.1970091710136, None, 106.077258905025]"
CC1=NC(C)(C)ON1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 71.602541954031]"
CCCCCCC#COC,"[89.2192296199976, 87.4421241319543, 87.9334636789266, 89.6465632489888, 76.8152592169966, 115.516876791984, None, 113.092809525005, 50.6933145649591, 100.070742756995, None, None, 97.0461493769976, None, 97.2300095139971, None, 96.7807130700257, None, 97.9767452240023, None, None, None, 98.3513680969838, None, None]"
CN1CCCC/C1=N\C#N,"[94.1815707919533, None, None, None, None, None, None, None, None, None, 92.6084057289658, None, None, 88.8427242199851, None, 98.0024730929016, None, 97.7307616960169, None, 90.4234193910249, None]"
OCCCn1cncn1,"[98.6971255560026, 90.9643321490147, 88.2340404900238, 101.839690628023, None, None, None, None, None, 104.526056657018, 95.1811926290334, None, 101.276815055017, None, 94.4495171350259, None, 118.306781806038, 117.354850653016]"
COc1cccc(=O)o1,"[55.9681552190176, 107.51801956899, None, None, None, None, None, None, None, None, None, None, 117.733866089022, 109.83729283302, 115.645516137016]"
CCc1ccoc1CC,"[78.5691468719915, 107.548140000985, None, None, None, None, 109.935811745985, 74.6152126629867, None, 100.320491339042, None, None, 87.3285450030271, None, 117.694960531014, 117.354850653016, 83.1637677700552, None, 100.785475508045, None, None]"
CCNCC(=O)OC,"[82.9177842419985, 85.3173786579683, 79.9484116540048, 86.7016635120046, None, 100.61353804198, None, 100.51690165601, None, None, 90.8858935240344, None, 97.2162043159963, 78.8747437550047, None, 98.3281502640068, None, None]"
C/N=c1\ncccn1O,"[92.7815982130279, None, None, None, None, None, None, 53.4418039850111, None, 86.3132354410579, None, None, 104.051659853038, 116.769384756032, 113.660077661035, None]"
CC[C@H](OC)OC(C)=O,"[91.9438736980028, None, None, 84.2763412270285, None, 98.5923315529819, 93.9901805470442, None, 100.69636923002, None, None, 98.8627879320481, None, None, 96.7204722060351, None, None, 97.2237344240486, None, None]"
NC(=O)OCCCCO,"[109.932674201029, None, 100.958040483037, 96.9582981170054, None, 92.3404593860003, 88.7297726000206, 98.4348267940228, 115.260853120024, None, 96.6470536530421, None, 99.0146451100214, None, 96.2749408160185, None, 92.4596860960203, None, None]"
Cn1nccc1CO,"[None, None, None, None, None, 106.753086097995, 83.4110063160017, None, 93.1380233250198, None, None, 115.41145528, 118.784943664008, 84.3510147980183, None, 104.470835865014]"
CNc1nc(=O)[nH]nc1N,"[84.5693879300733, None, None, None, None, None, None, None, 106.296259546043, None, 92.0969858940443, None, None, None, 99.8140915760361, 82.6316401380789, None]"
CC(=O)N(C)CCCN,"[87.0555785880385, None, 92.2381754190088, 90.6047694919951, 91.0032377069878, 81.0547100209226, 82.1829712029989, 86.5228234470281, 97.8317906450115, None, None, 88.1894873509936, None, None, 91.9413636620092, None, 97.9234069589942, None, 90.8105924440105, None, None, None]"
CC[C@H](O)[C@@]1(C)CO1,"[90.6405375049048, None, None, None, None, None, None, None, 99.8184841389894, None, None, 98.1863332300081, None, None, 106.389130877987, 99.062335794008, None, None, 103.641896476003, None]"
CCCC=C=C(C)C,"[89.5737722049586, 75.9762796839746, None, None, None, None, None, 99.9013153269943, None, None, 97.0982326240088, None, 86.1984012940268, None, None, 89.8090880800065, None, None, None, None, None]"
C/C(=N\C(N)=O)N(C)C,"[93.8860140529861, None, 87.8311797120065, 98.956286773026, None, None, None, None, 96.0063669640189, None, None, 111.54286229503, None, 89.8436010750264, None, None, None, None, None]"
CCc1nccn1C(C)=O,"[78.7222590679973, 106.39415095001, None, None, None, None, 83.0150481370027, 89.9490225870456, None, None, 101.014516293037, None, None, 85.9448876580248, None, 115.684421695025, 118.021892720009, None, None, None]"
CCc1ncc(C(C)=O)[nH]1,"[78.7693222430212, 108.929914818992, None, None, None, 110.865780084027, 88.8107212609946, None, None, None, 100.129101094026, None, None, 85.845113727027, None, None, 95.0343555230118, None, None, 97.592082207046]"
C#C/C=C/CN(C)C,"[None, 137.763953368995, None, 94.4206517210631, 61.8315993150167, 80.7026774720267, None, 127.39436714403, 100.19812708403, 108.860888829024, 71.1946611040263, None, 92.0994959300379, None, None, None, None, None]"
CC(C)/N=N/NC(C)C,"[None, None, None, None, 47.0330545679976, None, 80.8953227350396, None, None, None, None, 76.1099391010295, None, None, None, 91.2969119190311, 87.4076111370415, None, None, None, None, None, None]"
CC1(C)C(=O)CCOC1=O,"[73.6042956640421, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.092971494011, None, 93.9851604750568, None]"
C=C(C)C(=O)[C@H](C)CO,"[None, 97.7044063180121, 94.3823736719814, None, None, None, None, 98.4348267939872, 108.483128411014, None, 89.4187774819932, None, None, None, 99.777696054021, None, None, 93.6500706690111, None, 107.187949835003]"
CCOC(=O)OCC(=O)O,"[91.174547664019, 95.7729336159662, 105.429669616983, None, 104.596965173946, 87.5701359679878, 92.0091346339807, None, 113.466804889023, 101.633240167009, None, None, 96.7173346610074, None, 91.476379492899, None, 114.274408972053]"
C=C(CC(=O)O)C(C)(C)C,"[None, 90.7541166340104, 81.5102815550208, None, 110.550770566002, 93.1719088110413, 72.9021130929958, None, None, 109.678533056028, None, 83.1543551350433, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)C(C)(C)N,"[99.2669037280265, 99.0529231589961, None, 82.2137191440283, 75.3406130669387, None, 83.2039283460252, 92.029214922037, None, None, 109.174015820018, None, None, None, None, None, None, 99.3196144840361, None]"
Cc1nccn1C(O)O,"[None, None, None, None, None, None, None, None, None, 89.5405142280425, None, None, 115.534447044047, 120.511220923037, 95.3568951490178, None, None]"
O=C(O)N(CCO)CCO,"[None, 109.844822940965, 100.680681504988, 97.1917314649511, 82.7012936370101, 99.7871086889616, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)OCC(N)=O,"[86.5636115319965, None, 86.0415240439949, None, 84.8285491469897, 103.692097196019, None, None, None, None, 93.7925152120082, None, None, None, 86.6119297250172, None, 115.387609938025, None]"
CC(C)OCC#N,"[88.29428135405, None, 89.0033665240076, 76.5937485400208, None, None, None, None, None, 95.4855344940498, None, None, None, 84.1012662160424, None]"
COC(=O)N/C=C\C(=O)O,"[95.0782811529365, 102.888885675978, None, 97.8041802489029, 121.740511053965, None, 115.028674790004, None, 113.410329078952, None, None, None, 103.530199873999, None, 118.944958458961, None]"
CCCCCOC(=O)C=O,"[89.5587119890322, 87.7652912670301, 89.1464385760387, 88.5898380930529, None, None, None, 79.0548388380137, None, 100.211932282066, None, None, 97.2318920410637, None, 97.3862592550663, None, 97.9792552600673, None, 95.7177128240699, None, 88.6971421320673]"
CC[C@H](C=O)OC,"[89.9101170290011, None, None, None, None, 84.7250101619658, 100.165496616005, None, None, 97.3429611339259, None, None, 87.1315071769181, 95.2458260560129, None, None]"
CNc1nccnc1N,"[70.8859266759854, 102.790366763048, None, None, None, None, None, 106.082906486046, None, 92.1465591050261, None, None, 84.9841713790249, 108.322486107028, 108.724091867013, 85.5288491910408, None]"
CCCNC(=O)[C@H](C)N,"[90.4541673320186, 81.4745135419684, 100.167379142929, 100.916624888999, None, None, None, None, 100.030582180989, None, None, 97.578904518008, None, 91.4374739349972, None, 109.650922659991, None, 100.415245198017, None, None, 99.0152726190198, None]"
CNc1nccn(C)c1=O,"[None, None, None, None, None, None, 72.8751302060283, None, None, None, None, None, None, None, None, None, 92.6699016110246, None, None]"
CC(=O)[C@H](C)[C@H](C)C#N,"[85.9166497529891, None, None, None, None, None, None, None, 94.6195720740246, None, None, None, 101.877341168035, None, None, None, 102.386250967034, None, None]"
C[C@@H]1NC(=O)[C@H](C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 100.184949394992, None, None, None, 108.191964235001, None, 99.977871425015, None, None, None, 99.8642922960164, None, None]"
COC[C@](C)(C=O)CO,"[None, 88.023197466021, None, None, None, None, None, 97.4326949209847, 95.8996904340029, None, None, 95.3744654010092, None, 100.497448877023, None, None, 89.3648117080224, 92.8983148870186, None, 105.550151345]"
CC(C)NCCN(C)C,"[81.5742874730376, None, 82.5343762430035, 81.5196941899971, 71.1927785770668, 78.5879721420153, 77.5149317519422, None, None, None, None, 89.7111966760396, None, None, None, 94.3146027000455, 86.1651433170395, None, 89.3466139470327, None, None, None, None, None, None, None]"
CC(C)(N)CCCO,"[82.0260939530383, None, 91.1036391470197, 83.2578941199959, 93.1160605100039, 89.1997768410111, 99.5486552690286, None, None, None, None, None, None, 101.257989785029, None, 96.7813405790241, None, 96.4882938760149, None, 92.150951668015, None, 108.425397583018]"
NCCCCNC(=O)O,"[89.3666942350177, 83.3413528170349, None, None, None, 109.410586712991, None, 112.339798725015, 99.0184101640119, None, 89.7651624500461, None, 96.4926864390395, None, 97.3348035170179, None, 90.525075849018, None, 111.945723073047, 114.293234242041]"
NC1=NN(CCO)CC1,"[110.183050292003, None, None, 71.9552020119966, 82.8613084320698, None, None, None, None, 78.6482130060059, None, 92.5023567080196, None, 92.8242688250272, None, None, 88.6023882730212, None, 81.7286546870045, None]"
CCCC[C@H](CCO)NC,"[89.3397113480145, 86.7606493579984, 87.6372794309966, None, None, 88.8791197420002, 98.0840492630167, None, 83.1794554950156, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/CCO,"[102.636627057973, None, 116.10799026999, None, 102.581406266005, 68.5434355790141, 97.2124392619701, 81.7110844350132, None, None, None, 108.124820772027, None, 107.160966948, 80.4366136560207, None, 93.524568869007, None, 105.229494246025]"
C/C=C/C=C/C(C)(C)O,"[102.430804105957, None, 114.771396100011, None, 95.5934660419913, None, None, 77.363702083003, 81.6991617640077, None, None, 106.917493456008, 108.186944163013, 106.443724160991, 107.826126487997, None, None, None, None, None, None, 104.869304080007]"
C=CCc1cc[nH]c1C,"[None, None, 93.6701509569961, None, None, None, None, None, None, 109.380466280996, None, 105.455397486025, 76.5127998790112, None, 117.415091517007, 117.861250416022, 91.648316959, 86.4757602720043, None, None]"
Cc1cnccc1CN,"[102.979246971999, None, None, None, None, None, 93.352631403013, 75.5803215050112, None, 89.5417692460037, None, None, 105.74028657202, 106.183935435005, 111.765000481004, 76.5372727300207, None, 99.5925808990247, None]"
OC/C=C/c1ccc[nH]1,"[None, 95.9781290589832, None, 123.511341451989, None, None, None, None, None, None, 75.3104926350148, None, 104.93268248899, 102.365543170015, 117.489765087997, 117.806029624018, 118.121666651006, 88.9594408940115]"
C=C(C=O)[C@H](C)C(C)C,"[None, 93.4762506760219, None, None, None, None, None, None, 110.195600472007, None, 89.4363477340202, None, 98.837060063006, None, None, None, None, None, None, None, None, None]"
CCO/C(C)=C\C(=O)OC,"[88.5339897920155, None, None, 97.5280762889936, None, 108.806295545983, None, 99.551792813985, 87.3040721519818, 101.61253236999, None, None, 94.1257224909873, None, 88.3149891509977, None, None, 107.861894501013, 97.4264198310006, None, None]"
C[C@H](CO)N(C)C(C)(C)O,"[None, None, 98.2327688960336, None, None, 77.0210821689763, 82.7100787630592, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCN[C@H](CO)C1,"[81.6577461699695, None, None, None, None, None, 97.4107321059688, None, None, 92.0668654620133, None, None, 91.1230919260062, None, 92.3442244399908, None, 94.4106115770171, None, 92.4483909340131, None, None, 91.6351392699976, None]"
C[C@H](O)C[C@H](O)C(=O)O,"[None, None, None, None, None, None, None, 113.785579461003, 100.234522606009, None, None, None, None, 97.8813638560291, None, None, 107.260740878997, None]"
CCOCC(OC)OC,"[87.7747039020064, 88.8590394539796, 84.4677314719376, 83.0188131910288, 88.7191049470119, None, None, None, 101.400434328062, None, None, 93.8872690710186, None, 93.9895530380458, None, 92.9704784220148, None, None, None, None, None, None]"
CC(=O)CC(=O)NCCN,"[85.8670765420073, None, 81.5567172209749, 83.5402731699607, None, 101.079149719981, 102.068103903981, 76.5102898430175, 89.0830601670204, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CCC(=O)[C@@H]1C,"[88.9544208220241, None, None, None, None, None, None, None, None, 99.7268678250423, None, None, 96.5002165470205, None, None, 96.3615370580139, None, 89.6754286630229, None, None, 98.9914272770443, None, None]"
CCCCOC(C)(C)CO,"[88.7573829959866, 88.3444820739946, 84.9502858929677, 84.8705922499549, 88.6883570059825, 86.8340679109914, None, 83.5076427020074, 97.5186636539817, 100.235150115007, None, None, 96.5899503339009, None, 98.2792045620234, None, 92.5632250809016, None, None, None, None, None, None, None, 94.4018264510393, None, 104.759490004999]"
CC(C)[C@H](C)OC(=O)O,"[87.8500049820303, None, None, None, None, 104.366041861994, None, 112.28144038802, None, None, None, 95.4999672010133, None, None, None, None, 100.985650879003, None, None, 110.545122985016]"
C#C[C@](C)(O)CCCO,"[None, None, None, None, None, 92.2714333959962, 86.9256842250098, 97.1164303849985, 130.954853209994, 102.370563242002, None, None, 106.202133195995, 98.0307109980087, None, 96.6683889589883, None, 92.7985409560208, None, 106.059688652998]"
C[C@H]1C=CC=C[C@@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, None, 101.180806178045, None, None, None, 106.210918322044, 105.3976666581, 105.380723915036, 106.217820921027, None, 101.049656797056, None, None]"
CN(C)CCOCCN,"[78.788775021972, None, 79.1640254040234, 76.8152592170322, 84.9954665409963, 86.4594450379741, 80.2245156139854, 88.7103198209984, 91.7167154399699, None, None, None, None, None, 88.973873600975, None, 92.6799417549992, None, 94.4570472430426, None, 90.7647842870191, None, 101.325133248002, None]"
CCO[C@H](C)OC1COC1,"[87.3611754710517, 84.4325909680263, None, None, None, 87.5776660760045, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CC(C)(C)NO)N=O,"[69.9365055589926, 71.0967696999881, 74.5486967089763, 83.1587476979965, None, 69.6001607349857, 63.2422395469865, 46.8096613639552, None, 90.5777866050276, None, None, 91.7587585429708, None, None, None, None, None, None, None, 79.2663093711218, 72.0932539919691]"
CCCCC[C@H](C)CC#N,"[89.3321812399621, 86.6646404809911, 87.1716677529951, 88.4379809149726, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C[C@H](O)/C=C/C,"[101.229124371031, None, 101.211554119004, None, None, None, None, 101.114917733033, 86.674053116003, None, None, 107.09633352102, 106.267394132009, 85.2778455910325, None, None, 104.346589083007, 106.652057149, 106.285591892998, 87.0863265290322, None, None]"
CCC[C@H](C=O)OC,"[89.1596162650055, 88.0740256949641, None, None, None, None, 84.6679068430029, 100.268408092031, None, None, 96.9426103920093, None, 97.4377149930077, None, None, 87.1785703520133, 95.1604848320144, None, None]"
C[C@@H]1CC[C@H](CO)OC1,"[None, None, None, None, None, 98.0853042809779, None, None, None, 99.7864811800345, None, None, None, 97.7740598170146, None, 99.3095743399901, None, None, 93.7994178110264, None, None, 95.6298615640064, None]"
CCCCNC1CC1,"[89.1614987919294, 87.47036203699, 81.0076468460057, 79.0993919769369, 92.4063478310123, None, None, None, 100.161731562015, None, None, 97.0015962380387, None, 97.3856317460322, None, 90.585944222007, None, 90.6938757700198, 97.8317906450115, None, None, None, None]"
CCCN1CC(=O)NC1=O,"[90.4805227099878, None, 95.1981353720263, None, None, None, None, None, None, None, 99.6998849380391, None, None, 97.1402757270096, None, 93.1066478750277, None, 82.0229564080106, None, 120.065062024022]"
CCN(CC)CNC(C)=O,"[82.1371630459719, 77.3084812909641, None, None, 73.0602453609889, 91.2416911269922, 97.34358864296, 88.3614248169518, None, 99.2148204810154, None, None, 91.9978394720092, None, None, None, None, None, None, 89.7463371800223, None, 105.451004922965, 97.4257923220022, None, None]"
C=COCCNCCC#N,"[None, 102.652314783004, 68.7699663280129, 83.3614331050199, None, 85.2496076860324, 75.6989207059972, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C(/C)CC(C)=O,"[101.03334156299, None, 98.9726020069849, 91.7035377510032, None, 85.3970723010168, None, 84.9565609829876, None, None, 106.264256587016, 88.1279914690062, None, None, 87.5274653559885, None, 94.8530054220059, None, None]"
CNCCOCCO,"[84.4846742150018, 84.8567870519898, 79.9779045770017, 87.5751560400465, 88.4053504470193, 85.3776195219946, 97.5694918829961, 91.4901846910425, None, None, 94.5267007420094, 90.1648856830356, None, 95.9210257400203, None, 95.6957500090184, None, 93.9958281280299, None, None]"
C/C=N/CC(=O)O,"[94.4595572790005, None, 70.865218879002, 81.7945431320165, None, 112.200491726975, 90.4259294270186, None, None, 97.6052598960128, 82.2256418149982, None, None]"
CN(CCC=O)N=O,"[71.7380838980454, 68.9375112310179, 72.3059795430028, 82.9146466970064, None, 46.1890549629883, None, 89.8141081520295, None, None, 86.3565335620199, None, 87.9660941470582, None, 90.1673957190293]"
CC[C@H](CO)NCCO,"[89.0818051490236, None, None, 95.8714525290028, None, 84.53173738999, 80.1849825470139, 96.5579473749817, 98.5044802930253, None, None, 97.4326949210204, None, None, 91.4217862100012, None, 103.725982682004, None, 88.2861237369993, None, 92.8669394370265, None, 104.913229710003]"
COC(C)(OC)C(=O)O,"[None, None, None, None, None, 87.5098951039972, None, 110.467939377997, None, None, None, 102.122697187022, None, None, None, None, None, None]"
CCOC(=O)CC(=O)CO,"[90.8827559790423, 93.9983381640236, 101.239792024004, None, 84.8900450289771, 81.0716527639868, None, None, 90.332430586005, 101.60060969902, None, None, 96.5290819610546, None, 90.5426461010449, None, 77.7295398300068, None, 104.044757254056]"
COC(=O)CC(=O)CO,"[92.7822257219907, 101.17264856103, None, 85.3405964910167, 80.9850565220271, None, 84.5116571020051, 90.279719830031, 98.8364325540433, None, None, 90.5577063170426, None, 77.7075770150266, None, 104.039737182033]"
CC(C)N(C)C(C)(C)C,"[78.9462797810381, None, 72.8889354040291, 74.0303742750365, 70.9135370720227, 80.9530535630366, None, None, None, None, None, 91.0829313500363, None, None, None, 89.6917438970174, None, None, 99.0661008480342, None, None, None, None, None, None, None, None]"
C=C(C)[C@](C)(OC)OO,"[None, 99.0435105239842, None, None, None, 84.0491829690313, None, 44.3385309220233, None, None, 86.3496309630374, None, None, 99.8015413960322, None, None, 94.9446217360243, None, None, None]"
C=C(C)[C@]1(C)OCOO1,"[None, None, None, None, None, None, None, None, None, 110.264626462011, None, 88.8584119450169, None, None, 102.396918620007, None, None, 94.832925134021, None]"
CCOC(=O)CC(C)(C)N,"[90.0224411400029, 93.0765274429611, 99.3133393940163, None, 93.1286106900079, 76.3069769269958, 81.9878159040279, None, 85.1197133230393, 101.424279670001, None, None, 95.961186316026, None, 93.0551921370149, None, None, None, None, None, None, None, 99.3484798979989, None]"
C=C1C2C(=C)C1C2=O,"[None, None, None, None, None, None, None, None, None, None, None, 111.874814556012, None, None, None]"
C[C@H]1C[C@@H](C)[C@@H]2OC[C@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, 98.9186362330141, None, None, None, 95.5752682810372, None, None, 103.808186361011, None, None, None, 94.7431913470335, None, None]"
CN(C)CCC(=O)NO,"[80.1285067370138, None, 83.5992590160258, None, 92.5845603869547, None, None, None, 93.4373451179775, None, None, None, None, None, 91.0590860080252, None, 93.3915369610218, None, 87.9667216559853, 78.7341817390029]"
CC[C@H](C)/N=C/N(C)C,"[90.8871485418885, None, None, None, None, 92.4665886950029, 83.027598316971, None, None, None, None, None, None, None, 101.036479108018, None, None, 97.8995616170188, 90.5024855250036, None, None, None, None, None]"
OC[C@H](O)CNC1CC1,"[None, None, None, None, 82.7464742849673, None, None, None, None, 105.509990768995, 93.7793375230058, None, None, 105.937324398021, 91.9081056850218, None, 90.2740722490096, 99.1702673420208, None, None, None, None]"
OCCC#CCCO,"[97.5299588159889, 77.0756754520168, 128.28605743299, None, None, None, None, None, 94.2537343270208, None, 89.7312769640246, None, None, None, None, None, None]"
CC[C@H](O)C1OCCO1,"[90.1749258269746, None, None, None, None, None, None, None, None, 100.095215608004, None, None, 98.1486826900319, None, None, 104.425655217021, 93.4530328430092, None, None, None, None]"
COC(CNC(N)=O)OC,"[None, 89.7212368199786, 83.1336473379886, None, 97.3417061160005, 100.078272865011, None, None, None, None, None, None, 94.6936181359803, 91.7129503860151, None, 107.411343038974, 108.23212481097, None, None, None, None]"
CC(=O)/C(CO)=C(\C)N,"[None, None, 101.10801513398, None, 84.610176015006, None, 96.7857331420487, None, 97.4132421420339, None, None, 84.3139917670404, None, 103.127339096018, 91.7204804940318, None, None, 93.7335293660144, None]"
CC(=O)c1nccn1C,"[90.7057984409897, None, 105.912224037978, None, None, None, None, 89.6999015140325, None, 94.452654680018, None, None, 115.540094625032, 118.508212195029, 94.5204256520252, None, None]"
C[C@H](CO)CCC(C)(C)C,"[None, None, 95.1573472870223, None, 86.4481498760383, 83.1568651710013, 84.9496583840406, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)CC[C@H](C)CO,"[88.582935493999, None, None, None, 86.0339939360139, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)CCCO,"[87.8305522029724, None, None, None, None, None, 86.5234509559909, 84.8894175199787, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/OCC(C)C,"[None, None, 103.474979081996, None, 103.010622421956, 69.8248089569892, 87.2896394450183, 89.072392513976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC1C=CC=C1,"[88.8226439320001, None, 69.2964463790035, None, None, None, None, None, 100.215697336021, None, None, 96.6665064320287, None, 97.7433118760209, None, None, None, None, None, None]"
CCCCNC/C=C/CN,"[89.146438576003, 87.6435545209808, 80.8005688759935, 83.5321155529813, 68.9682591720116, 92.4791388750069, None, 92.9654583499918, 73.0389100550071, 100.27844823597, None, None, 96.9903010760316, None, 97.5136435820301, None, 90.6606177929968, None, 92.9008249230123, 77.1829794909956, None, 107.959158396018, 108.128585826018, 77.0154345880262, None, 99.8473495530235, None]"
CNCCNCCO,"[81.3057136210023, 82.5324937159725, 73.8741245340029, 82.5795568910321, 86.1645158080054, 81.3370890710301, 97.6215751300072, 91.6508269950293, None, None, 91.367192927032, 88.9669710020281, None, 89.3823819600137, None, 92.3141040080312, 91.4757519840076, None, 92.5161619060204, None, 104.091820429008]"
CCCCN[C@H](C)CO,"[88.3394620020073, 87.7527410869905, 81.3314414900086, 83.1210971579846, None, None, None, 98.0300834890103, None, None, None, 96.0822955530055, None, 97.5437640140253, None, 90.5708840060093, None, 93.6695234480333, None, 101.099230008037, None, None, 92.2187226400223, None, None]"
C=C[C@H](O)CNCCC,"[None, None, None, None, 86.5416487169806, 82.5858319809805, 81.714849488968, 89.5034911969933, 109.549266201998, None, 105.689458343005, None, 103.820736541015, 92.0907108040245, None, 92.531222122018, 91.2805966850009, None, None, None, 99.3026717410076, None, None]"
CC(C)NCC(C)(C)O,"[82.4490350190049, None, 81.6771989490274, 86.2787224460024, 78.7404568290227, 84.3566623789684, None, 100.093960590007, None, None, None, 90.7164660940341, None, None, None, 92.9428680260131, 90.9480169150202, None, None, None, None, None, None, None, 105.619804844003]"
C[C@H](O)NCCN,"[None, None, None, 85.6700387159697, 76.3421174309784, 88.1060286539903, 101.786352363015, None, None, None, 104.209792120996, 95.0914588420103, 90.2834848839859, None, 92.5876979320181, None, 97.1007426600024, None]"
Cc1ccc2n1CCN=C2,"[111.111136103014, None, None, None, None, None, None, None, None, None, None, 85.8338185650199, None, None, 117.717550855028, 117.635347176021, None, None, 79.6654050950416, None, 102.318479995027]"
CCOC(=N)N1[C@@H](C)[C@H]1C,"[89.7011565319936, 75.5495735639819, 101.697873594024, None, 94.6145520020016, None, None, None, None, None, 100.821871030024, None, None, 95.8043090660297, None, 100.358769388016, None, 97.4590502990252, None, None, None, 97.6473029990493, None, None]"
CCOC1=N[C@H](C)[C@H](C)N1,"[90.523193321987, 70.1774690149906, 110.449114107973, None, None, None, None, None, None, None, 101.396669274036, None, None, 96.4274255030616, None, None, 100.520039201037, None, None, None, 100.184321885993, None, None, 94.5041104180307]"
C=C(C)CN1CCCC1,"[None, 100.813713412974, None, 66.8410036619963, None, None, None, None, None, 110.46291930601, None, 88.82891902202, None, None, 80.5960009420106, None, 89.5524368990124, None, 95.8476071870274, None, None, None, None, None]"
COCCc1ccco1,"[None, 86.0948623090029, 71.8478979730179, 110.966181523988, None, None, None, None, None, 95.3443449690495, None, None, 94.1407827070563, None, 85.5859525100393, None, 118.030050337024, 118.080878566038, 117.723825945012]"
C[C@@H]1NCCN[C@H]1C(N)=O,"[None, None, None, None, None, None, None, 102.378720859017, None, None, 98.5697412290389, None, None, None, 93.9330772279743, 89.371714307005, None, 95.6530793969834, None, 90.1090373820339, None, 113.846447834028, None]"
COC[C@@H]1CNCCN1,"[89.8963118310003, 88.5007318150282, None, None, None, None, None, None, None, 95.4315687200433, None, None, 94.980389749041, None, None, 92.2457055270255, None, 96.5240618890316, 92.0593353540323, None, 91.0132778510338, None, 95.7227328960216]"
C[C@@H]1CC(=O)CC(=O)O1,"[None, None, None, None, None, None, None, None, None, 102.210548447014, None, None, None, 93.1468084510333, None, 90.2954075550271, None]"
COC1(C)C(C)(C)C1(C)C,"[None, 90.9178964829893, 91.3439750939479, None, None, None, None, None, None, None, 94.4062190140282, None, None, 96.7813405790241, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C(C)=C(C)C,"[None, 85.6192104870267, 102.959794193013, None, None, 95.3882705989743, None, 109.820977599025, None, None, None, None, 85.2194872540371, None, None, 84.7312852520213, None, None, None, None, None]"
CO[C@H](C)N(N=O)C(C)C,"[None, None, None, None, 44.8857187699973, None, 67.9378893940092, 77.8035858919982, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCN(N=O)[C@H](C)OC,"[89.5047462149901, 78.2773551869791, 68.5992838799801, 44.8907388419846, None, None, None, None, 84.6584942080267, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)[C@H](O)C(C)(C)O,"[85.5878350370346, None, None, None, None, 82.3618112679754, None, 95.7616384539947, 94.6716553210001, None, None, None, 103.136124222031, None, None, None, None, None, None, 105.301030272023]"
CC[C@]1(C)OC=C(C)O1,"[92.4866689829878, None, None, None, None, None, 113.451117163992, None, None, 100.11717842302, None, None, 98.8063121220123, None, 103.200757649011, None, None, 118.23336325301, 83.2798569350118, None, None]"
CCCCN(CC)CCC,"[89.9126270649948, 87.3693330879954, 80.4579489620025, 77.1622716940122, 77.1377988430027, 82.1547332980345, 77.4226879289968, 80.2188680329997, 89.1156906350093, 99.9220231240133, None, None, 97.76401967304, None, 97.2513448200146, None, 94.0886994600451, None, 91.0038652160219, None, 99.3478523890362, None, None, 91.6043913290395, None, 97.0304616520372, None, 100.836303737024, None, None]"
CC(C)[C@@H]1CCC[C@@H]1O,"[86.6251074139839, None, None, None, None, None, None, None, None, None, None, None, 94.5637237730229, None, None, None, None, 95.2527286550311, None, 94.8021771930272, None, 95.7654035080209, None, None, 102.555678396999]"
CC(C)[C@@H]1CC[C@H](O)C1,"[87.9234235349876, None, None, None, None, None, None, None, None, None, None, None, 96.4675860790315, None, None, None, None, 95.7377931120192, None, 95.4434913910132, None, None, 102.169132853011, None, None]"
Cc1nn(C)cc1O,"[None, None, None, None, None, None, None, None, None, None, None, 91.9087331939845, None, None, None, None]"
CCC(CC)CN(C)C,"[None, 85.1341460300029, None, None, 77.9485404710246, 78.6651557490345, 78.74547690101, None, None, None, None, None, None, 94.2907573580344, None, None, None, None, None, 90.4384796070226, None, 91.4450040430496, None, None, None, None, None]"
CCC[C@H](C(C)=O)N(C)C,"[88.7962885539954, 87.2268885449984, None, None, 82.4609576900105, None, None, 78.6890010910456, None, 99.3560100060513, None, None, 96.8466015150377, None, 97.3442161519941, None, None, 94.2254964220564, None, None, 90.7804720120152, None, None, None, None, None]"
CC[C@H](O)c1cccn1C,"[89.8843891599947, None, None, None, None, None, None, None, 77.2902835299744, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1NOCC1(C)C,"[None, None, None, None, None, None, None, None, 99.663489416024, None, None, None, 75.390813787026, 92.0147822150378, None, None, None, None, None, None, None]"
C[C@@H]1N(O)CC1(C)C,"[None, None, 65.3406296430034, None, None, 90.6813255899802, None, None, 99.4859043690087, None, None, None, 71.9602220840196, 96.4343281020085, None, None, None, None, None, None, None]"
CC1(C)CN(O)C1,"[None, None, None, None, 64.5687935729903, None, None, None, None, None, None, None, None, 96.0697453730016, None, None, None, None]"
C#CCC(C)(C)C(=O)O,"[None, 126.263595925996, 67.7584218199986, 80.588470833994, None, 91.7744462680025, None, 110.460409270016, 131.663938380023, 89.6057751640204, None, None, None, None, None, None, None, 112.385606882007]"
CCOCn1ccnc1C,"[90.3487458199994, 88.080928294018, 82.8211478560285, None, None, None, None, None, 109.863648211025, None, 101.404826891015, None, None, 98.073381610008, None, 94.4739899860354, None, 118.516369812044, 115.477343725048, 89.8254033140366, None, None]"
CC(C)(CO)CC(=O)O,"[86.2266391989912, None, 82.4415049110239, 96.6495636890001, 82.6008921970139, 93.4931934190505, None, 109.413096749021, None, None, None, None, None, None, 90.5639814070267, None, 105.262752223012, 90.5144081960092, None, 109.920751530023]"
O=NCO,"[None, 41.0736015949911, 68.0997867159928, 68.7944391789868, None, None]"
NC(=O)NC(=O)NCCO,"[None, None, 103.205777721034, None, None, 99.0435105239842, 103.030075201049, None, None, None, None, None, None, None, None, None, None, None]"
C=COCCNC,"[None, 102.270161802006, 68.6833700860532, 82.3185131470134, 84.7896435890166, 83.6318894839791, 115.557664877024, None, 108.491913537028, 97.6880910840177, None, 90.3035651720422, None, 94.0673641540276, 91.5560731360188, None, None]"
CN1CNC(=O)N(C)C1,"[78.6758234020432, None, None, None, None, None, 89.8523862010042, None, None, 92.8575268020503, None, None, 86.8761110140279, None, 104.946487687062, 92.9234152470266, None, None, 86.658992900041, None]"
CN(CCO)C(=O)CN,"[90.5721390240061, None, 80.8739874290222, 97.8412032799878, None, None, 80.469871633008, 84.8467469080151, 91.3100896079978, None, None, 93.3708291640384, None, 90.7873746110334, None, 106.235391173018, 78.1694236390376, None, 101.838435610026, None]"
NCC(=O)OCCO,"[84.2054327100291, 87.9165209359694, None, None, None, None, 97.1992615730034, None, None, 78.7636746620711, None, None, None, None, None, None]"
COCCNC(=O)CN,"[85.7779702640182, 87.2438312879913, 80.2326732308935, 101.829022974978, None, None, 85.3349489099953, 85.6681561890101, 95.2357859120026, None, None, 95.429058684014, None, 91.7819763760192, None, 109.605742011998, 85.0168018470138, None, 98.641277255001, None]"
CN(C)CC(=O)NCO,"[79.2801145690156, None, None, 83.4624620540501, None, None, 100.951765393017, 93.879738963002, 92.8368190050312, None, None, None, None, None, 86.2529945770317, None, 114.068586019931, 90.7986697730406, None, 109.394271478997]"
COCOCCC#CCO,"[85.3462440719311, 89.779595156974, 89.8222657689732, 87.7659187760286, None, 125.895248142998, None, 120.790462427974, None, 97.0486594129913, None, None, 98.9286763769887, None, 95.8526272590147, None, 89.5555744440402, None, 83.1712978780005, None, 104.676031307996]"
CN(C#N)CC#N,"[80.3462523599991, None, None, 65.8784048560011, None, None, 96.3395742430337, None, None, 83.3896710100199, None]"
O=Cc1ncon1,"[None, 99.5982284800104, None, None, None, None, None, None, 118.388985485045]"
CC(=O)CCNC(N)=O,"[None, None, 87.576411057972, 81.4575707990112, None, 100.154201453962, 103.320611868029, None, 98.0087481830285, None, None, 92.7125722230239, None, 93.4913108920196, None, 106.59809137503, 108.127958317019, None]"
OC[C@@H]1COCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 93.2528574720152, None, None, 94.1514503600294, None, 94.8178649180233, None, None, None, None, None]"
C#CC(C)(C)NC=O,"[None, None, 72.0731737040198, None, None, 98.644414799993, None, 131.746769568028, None, None, None, None, None, None, 111.223460214016, 93.2265020940104]"
CCOCC(C#N)C#N,"[89.3070808800255, 87.8744778330042, None, 73.6350436050002, None, None, None, None, 101.725483990026, None, None, 94.8335526430194, None, 95.4767493680363, None, None]"
C=COCCNCC#N,"[None, 103.063960687035, 66.6621635970198, 83.1989082740378, 85.9517902570074, 75.1793432540249, None, None, 115.663086389043, None, 108.896656842041, 97.2475797660241, None, 91.6138039640158, None, 96.0521751210459, 79.7344310850457, None]"
C=CCN(C#N)CC#N,"[None, 97.4421075559966, 67.4917304949942, None, None, 67.5080457290243, None, None, 110.450996635004, None, 108.832023415025, 82.705686199999, None, 84.2374356690197, None]"
C=COCCN(C)C#N,"[None, 101.750584350034, 67.6599029069976, 84.0460454240035, 78.2547648630005, 78.6206026100043, None, None, 115.026792263008, None, 109.001450845026, None, None, 94.8297875890289, None, 94.5900791510277, None, None]"
C=CO[C@@H]1CO[C@H](C)O1,"[None, None, None, None, None, None, None, None, None, 114.318334602014, None, 108.102857957012, None, 94.4457520809997, None, None, None, None, None]"
C=CO[C@H](C)CNC,"[None, 101.091072390987, None, None, None, 85.3713444320104, 84.0843234729782, None, None, 106.758106170018, None, 102.811074559996, None, None, 89.7030390590246, None, 93.4743681490267, 91.5146575420164, None, None]"
C=CO[C@H](C=O)CCC,"[None, 101.902441528007, None, None, None, None, 88.2403155800079, 89.2355448540278, 115.983743488018, None, 108.050147201038, None, 88.5201845940147, 96.8020483760075, None, 96.9432379010077, None, 100.283468308028, None, None]"
C=COCC(C)(C)N,"[None, 101.398551800995, 69.6836194320247, 82.051821822009, 83.0677588929766, None, 87.969859201013, 115.713914618021, None, 108.598590067008, 97.3743365840251, None, None, None, None, None, None, None, None, None]"
CN(C)C/C=C/CC#N,"[80.5206998619867, None, 66.6583985430293, 93.0878226050395, None, 93.4379726270116, None, None, None, None, None, None, None, None, 76.5303701310025, None, 108.021909296002, 109.175898347013, 79.6428147710273, None]"
N#CCN(CCO)CCO,"[None, None, 69.6591465810151, 82.5550840400225, 80.7792335700117, 94.8266500440011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CC(C)(C)C#N,"[None, None, None, 78.075924798024, 78.1995440709972, None, None, None, 100.98502337004, None, None, None, 104.888129350031, 99.643409128039, None, None, None, None, None, None, None]"
C=COCCNC=O,"[None, 101.581784428961, 69.155884362966, 83.6833452219918, None, 100.621695658959, None, 114.990396740993, None, 108.628082990005, 98.1147972040104, None, 92.4546660239973, None, None, 94.1363901439961]"
CCCCNC/C(N)=N/O,"[88.4210381719797, 87.7075604389619, 81.7688152629745, 83.2108309450077, None, 96.3389467339996, 110.103984157989, None, 67.6122122229754, 100.239542677996, None, None, 97.0706222280071, None, 97.4885432220221, None, 91.4933222359989, None, 93.4022046139949, 82.4427599290207, None, 94.5128955440086, None, 85.7189844179888]"
C=C(C)C(=C)CCO,"[None, 89.7162167479913, 105.97246490204, None, None, 75.7792418580441, 96.458800953018, 107.592693140015, None, 88.5917206200481, None, None, 110.449114108045, None, 88.9989739610187, None, 93.0828025330165, None, 105.389509041013]"
CNCCN1CCCC1=O,"[81.050317458005, 83.1361573740179, 73.6607714740065, 95.7879938319638, None, None, None, None, None, None, 91.252986289035, None, None, 91.5234426680299, 86.3182555130096, None, 91.5021073620481, None, 89.7093141490444, None, 95.8444696420353, None, 93.3036857010296, None]"
C[C@@H]1CCC[C@H](CN)N1,"[None, None, None, None, None, None, 87.6008839090172, None, None, 100.80555579603, None, None, None, 99.115674059016, None, 97.5343513790134, None, 97.7734323080162, None, None, 90.4478922420345, None, 97.2136942800026, None, 93.872208855021]"
C=COCCCCCN,"[None, 103.67515445299, 68.1091993510047, 88.9901888350052, 88.9857962720163, 88.0363751549878, 81.5272242980137, 86.8811310860152, 115.657438808021, None, 108.32562365202, 96.6439161080144, None, 98.6017441880294, None, None, None, 96.8302862810075, None, 90.2282640920183, None, 98.2898722150321, None]"
NC1[C@@H](O)CC[C@H]1O,"[None, None, None, None, None, None, None, None, 103.254095914019, None, None, None, None, 96.1632442140152, None, 96.21783749702, None, None, None]"
CC(=O)O[C@@H]1OC1(C)C,"[95.8595298579973, None, None, None, None, None, 95.472356804976, None, None, 97.1961240280113, None, None, None, None, None, None, None, None, None]"
CN1CCNC(=O)C1(C)C,"[78.5660093269638, None, None, None, None, None, None, 68.3633404959694, None, None, 90.7829820480089, None, None, 90.0833095130275, None, 90.9066013209108, None, 107.310314090015, None, None, None, None, None, None]"
CC(C)C(C)(C)C=O,"[85.3738544679684, None, 69.8386141550257, 74.485945808992, None, 80.568390546009, None, None, None, None, 94.4419870270449, None, None, None, None, None, None, None, None, None, 89.0880802390434]"
COC1(OC)CCC=CO1,"[None, 91.3471126390114, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.5122597470135, None, 84.3328170370286, None, 112.146525953004, 109.577504107034]"
O=C(O)CC[C@@H]1CO1,"[None, 112.415727314002, 95.9241632850124, 84.3861553020009, None, None, None, None, 113.482492614019, 93.5879472780253, None, 96.5090016729983, None, None, 102.930301270016, None]"
C=C(C)[C@H](C)CC(=O)O,"[None, 98.2472016030328, None, None, None, 94.5976092590087, None, 111.631968572983, 109.054161601035, None, 88.0577104610053, None, None, None, 100.314843757913, None, None, 92.0756505880268, None, 111.748057738011]"
CC1(C)COC(CO)=N1,"[78.3074756190101, None, None, None, None, None, 89.1677738819849, None, None, None, None, None, None, None, None, 95.4497664809974, None, 82.6146973950147, None, 107.229992938004]"
COC(=O)C(=O)C(C)=O,"[None, 85.7528699040102, None, None, None, 70.880279094964, 75.0074057880309, None, 99.0315878530143, None, None, 93.5402565940387, None, None]"
C=C[C@H](C)[C@@H]1CC(=O)N1,"[None, None, None, None, None, None, None, None, None, 109.553658765023, None, 106.296259546007, None, 100.594085263029, None, None, None, 99.924533160007, None, 108.165608857031]"
C=C/C(C)=C/OC(C)=O,"[None, None, None, None, 107.278311130989, 67.2921826329986, 96.3803623280377, None, 109.583151688019, None, None, 89.7312769640246, None, None, None, 96.856641659048, None, None]"
C=C(CCC)CC(C)C,"[None, 96.5215518530023, 75.3437506120021, 88.9130052280217, 96.9921836030268, 74.2487474070202, 87.8154919870104, None, 110.261488917019, None, 85.9411226039273, None, 96.5378670870324, None, 100.149181382011, None, None, 86.5541988970203, None, 94.5379959040165, None, None, None, None, None, None]"
OCCOc1ccncc1,"[97.0731322640365, 86.6364025760267, 79.0134232440112, 103.284216346014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC[C@H](O)COCC,"[None, None, None, None, None, None, 86.1331403580489, 87.0141629940004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1CCC(=NN)CC1,"[88.8458617649772, None, None, None, None, 62.1189984370045, None, None, None, 100.412735162023, None, None, 95.7515983100201, None, None, None, None, 87.1032692720251, None, None, None, None, None]"
NC(=O)CCC1CC1,"[101.602492226015, None, 87.2080632750459, None, 97.1145478580032, None, None, None, 112.101345305047, None, 92.8443491130479, None, 94.6089044210158, None, 104.380474569028, None, None, None, None]"
C#Cc1cnc(C)nc1C,"[None, 141.552225202026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C#N)c1cnccn1,"[78.6224851369995, None, None, 93.8515010580019, None, None, None, None, None, None, None, None, None, 106.783834039024, 108.768017496973, 107.592065631017]"
C=CCCC(=O)NN,"[None, 99.6641169249868, None, 90.1297451789817, None, 82.7973025139817, 80.9342282930128, 109.667237893986, None, None, 84.8310591830191, None, 92.8117186449876, None, 80.4830493220104, 84.4476511839883, None]"
C=CCC(C)(C)CCO,"[None, 99.4055832169974, 69.7124848459875, None, None, 84.3679575410112, 84.8348242370096, 94.0868169330142, 109.242414301024, None, 104.863656499021, 85.3280463110484, None, None, None, None, None, None, None, 96.1375163450445, None, 90.1849659710206, None, None]"
CCOC(=O)CC(=O)CN,"[90.7378013999803, 94.8774782729441, 101.000711095036, None, 85.8049531510214, None, None, None, 81.96271554402, 101.579274393003, None, None, 96.4525258630339, None, 91.3213847701477, None, 74.2136069030376, None, 98.9380890120363, None]"
CC[C@H](C)N(O)C(C)=O,"[90.0946046750347, None, None, None, 69.6114558969929, 76.285641621014, 88.4699838739988, None, 98.8991834540275, None, None, 97.5017209110601, None, None, 100.344336681017, None, None, 70.9700128820228, 97.3649239490132, None, None]"
C/C=C(\C)CC(=O)OCC,"[100.938587704015, None, 100.11278585996, 92.9692234039823, None, None, 100.162986579904, None, 90.0864470580196, None, None, None, 106.137499769015, None, None, None, None, None, 96.0866881159944, None, 101.416749562021, None, None]"
CC(=O)OCC(CO)CO,"[99.0058599840079, None, 105.063831870051, 97.8914040000394, 93.459307933029, 89.1094155450252, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)C[C@H](O)CC,"[90.6938757700198, None, None, None, None, None, None, 90.6800705719833, 99.0328428710111, None, None, 98.6958705380058, None, None, 104.303290962009, 99.2813364349901, None, None, 104.225479845992, 98.6814378310066, None, 99.0152726190198, None, None]"
CC/C=C/CCC(C)C,"[75.4472895970261, 99.9458684659888, None, 99.3811103660236, 74.5223413310071, 86.5328635910028, 87.9190309719987, None, None, None, None, 83.494465013005, None, 106.172012764, 106.345205248026, 83.6921303480053, None, 97.9321920850077, None, 95.523185034026, None, None, None, None, None, None]"
C/C=C/CCCC(C)C,"[101.355253680033, None, 99.6892172849947, 73.1123286080001, 87.8004317710128, 85.5188090470305, 87.3216424039375, None, 86.6784456790276, None, None, 107.01789489604, 106.429291454028, 83.2221261070505, None, 96.6959993550256, None, 97.1139203490405, None, 94.8799883090448, None, None, None, None, None, None]"
Cc1cc(N)c(CN)cn1,"[99.4432337569737, None, None, 112.019141626004, None, 100.371947076983, 79.3240401989047, None, None, None, 91.5328553030418, None, None, 112.359251504002, None, None, 84.6829670590363, None, 100.818733484997, None, 104.991040826021]"
CO[C@H](CCC#N)C(C)=O,"[83.2196160710212, None, None, 83.0131656100431, None, None, None, 83.7454686129777, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCCCOO,"[None, 99.4131133249784, 74.3573064640315, 88.9613234210067, 86.9539221300098, 69.9672534999863, 43.004446788003, 109.62142973703, None, 105.719578775001, 83.8502626159984, None, 97.4872882040252, None, 93.6488156510143, None, 94.5894516420293, None, None]"
CO[C@@H]1CNCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 94.7519764730113, None, None, None, 90.1510804849991, None, 95.931065883995, 91.7142054040119, None, 98.8715730579902, None, None, 100.151691418004, None]"
Cc1ccn(C(C)C)c1,"[108.44045779898, None, None, None, 79.3660833020126, 81.7619126639919, None, None, None, 89.655348375038, None, None, None, 117.341045455015, 89.503491197029, None, None, None, None, None, None, 117.749553814018]"
C=C(C)OCOC,"[None, 102.716948210055, 97.6623632150469, None, 88.088458401999, 83.9607042000406, 115.044990024034, None, 91.5341103210386, None, None, 97.023559053019, None, 96.6464261440437, None, None]"
CN(C=O)c1ncccn1,"[99.6754120870296, 97.880736346995, None, 115.732739887974, None, None, None, None, None, None, 95.0293354509888, None, None, 95.0318454870181, 105.451632431999, 115.132841284026, None]"
CN1C[C@](C)(O)C1=O,"[None, None, None, None, None, None, None, None, 91.519050105041, None, None, 97.698131228028, None, 101.148175710021, None, None, None]"
COc1c#cccc1OC,"[61.1363193429887, 95.3945456889941, None, None, None, None, None, 97.381866691899, 62.8839319079281, None, 97.1503158709843, None, None, 109.797759766013, 110.888997917004, 96.6376410179946, None, None]"
CCCC[C@](C)(C#N)CC,"[None, 87.0285957009996, 88.8025636439795, None, None, None, None, None, 90.3292930410129, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CC(C#N)(CO)CO,"[None, None, None, None, None, 95.327402226021, None, None, 93.0771549520308, None, 104.199124468023, None, None, None]"
C=C(C)CCON=O,"[None, 98.4247866500125, 97.2846027970019, None, 60.601681674983, 38.9049304909733, None, 110.046253329992, None, None, None, None, None, None, 94.8787332910123, None]"
CC[C@H](C)N(CO)N=O,"[None, None, None, None, 69.81037624999, 90.339960693986, 45.6814001819859, None, 100.585300137015, None, None, 95.5482853939983, None, None, 101.523426092001, None, None, None, None, 105.560191489011]"
CCCN(CO)N=O,"[92.7201023309692, 83.7605288289753, 73.8076085799925, 71.752516605009, 90.5275858850116, None, None, 100.36755451403, None, None, 97.7345267500074, None, 92.1453040870293, None, None, None, 104.903189566029]"
CC(C)(C)N(CO)N=O,"[None, None, None, 70.2138645370057, 69.1420791650008, 94.4011989419695, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.34859213899]"
N#Cc1ccc(O)cn1,"[None, None, None, None, None, 114.272526444987, None, None, None, 113.358245832012, 113.367030958026, 90.9706072390345, None]"
CCC(=O)CC=C(C)C,"[84.4413760938971, 83.9098759709906, None, 69.1508642909786, 93.8220081350051, None, 98.0602039210412, None, 100.378849676037, None, None, None, None, 78.2328020480203, None, 107.017267387006, 87.4094936640367, None, None, None, None, None]"
COCC(=O)CC(C)C,"[83.4442642929891, 78.0784348340177, 78.6356628260019, None, 83.4668546170034, 79.8775031370055, 88.3419720380366, None, 95.4798869130284, None, None, 81.8805118650135, None, None, None, 94.964702024045, None, None, None, None, None, None]"
C=CCNC(=O)C(C)=O,"[None, 90.8720883259979, 91.9984669810077, None, None, 81.2605329730093, 90.8137299890026, None, 109.72434121302, None, 107.674269310023, 77.2463579000139, None, 115.543859679023, 93.2829779040462, None, None]"
OCCCN1CC=CCC1,"[99.3145944120132, 89.270057849012, 84.2926564610229, 83.4116338250358, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC(=O)O1,"[69.8693620959838, None, None, None, None, None, None, 94.8881459260242, None, None, 91.8246469880185, None, 94.4244167750179, None]"
CC[C@]1(C)COO1,"[None, None, None, None, None, None, None, 99.9533985740411, None, None, 97.3950443810441, None, 99.9684587900388, None, None, 95.1586023050191, None]"
CCCC[C@]1(C)COO1,"[88.1988999859698, 87.3699605969938, None, None, None, None, None, None, None, 100.234522606009, None, None, 95.8658049480171, None, 97.166003596016, None, 97.3021730490289, None, 100.041877343032, None, None, 95.1799376110009, None]"
CCC[C@]1(C)COO1,"[89.0177992310425, None, None, None, None, None, None, None, 99.0165276370166, None, None, 96.9589256260395, None, 97.5036034380197, None, 99.9665762630435, None, None, 95.1786825930398, None]"
CC(C)[C@]1(C)COO1,"[87.9604465660011, None, None, None, None, None, None, None, None, None, None, 95.7377931120192, None, None, None, 99.9609286820221, None, None, 95.1912327730081, None]"
CC(C)COC(=O)[C@H](C)N,"[88.9468907140431, None, 87.2300260900261, None, 100.338061591033, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1COCCOC1,"[83.545293242055, None, None, None, None, None, None, None, 88.489436653021, None, None, 90.5602163530363, None, 96.8804870010235, None, None, None, None, None]"
C[C@@H]1C=C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 99.7726759820337, None, None, None, 111.817711237014, 111.453756017041, None, 99.0880636630144, None, 97.4326949210204, None, None]"
COC(=O)C1=COCCC1,"[92.9560457150155, 98.6544549440034, None, 111.311311474044, None, None, None, None, None, None, 97.7489594570066, None, None, 110.054410947007, 94.8843808720337, None, 98.567858702008, None, 86.1889886590506, None]"
CCc1nnnn1CO,"[82.147830699052, 113.913591297001, None, None, None, None, 98.4599271540308, 93.5892022960221, None, 99.9320632680237, None, None, 88.6281161420276, None, 91.5140300330536, None, 105.384488969062]"
CCc1nnn(CO)n1,"[82.2250143060354, 112.585154744002, None, None, None, 100.249582822007, 92.0543152820093, None, None, 100.757865112043, None, None, 89.3302987130382, None, 89.7093141490444, None, 105.213806521029]"
Cc1nnnn1CO,"[116.202116619966, None, None, None, None, 98.6538274350049, 93.6281078539239, None, 93.606145039015, None, None, None, None, None]"
CNC(=O)[C@@H]1CCC[C@@H]1O,"[100.366927005031, 100.351866788998, None, None, None, None, None, None, None, None, 92.8914122880004, None, None, 107.88134728, None, 95.7923863950241, None, 95.3161070639068, None, 97.0047337829951, None, None, 105.209413958004]"
CCc1n[nH]c(CC#N)n1,"[81.8453713609952, 110.125946972969, None, None, None, 101.522171073968, None, None, None, None, 101.40294436402, None, None, 88.9606959120083, None, 107.117041318004, 84.1307591390393, None]"
CN(C)c1nc(N)n(C)n1,"[None, None, None, None, None, 113.737888777017, None, 66.4312402849964, None, None, None, None, None, None, None, None, 82.7552594110165, None, 91.8710826540439, None, None]"
O=C1OCCN1CCCO,"[None, None, None, None, None, 97.5657268288629, 88.3620523259146, 91.2849892478828, 98.9136161608841, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1OCC(C)(C)N1C,"[None, None, None, None, 81.3402266160221, None, None, 76.3628252280331, None, 101.502718295017, None, None, None, 93.8100854640352, None, None, None, None, None, None, None, 90.6869731710016, None, None]"
COC(C)(C)OC(C)C,"[None, 88.0846933480085, 86.3408458369882, None, 89.4150124280027, 85.3167511490056, 84.7701908100301, None, 94.6484374879874, None, None, None, None, None, None, None, None, 93.2252470760136, None, None, None, None, None, None]"
CC/N=N/N(CC)CC,"[73.1920222510129, 61.1350643249918, None, None, 78.331948469984, 80.3876679540372, None, None, 100.971845681038, None, None, 79.3572981760348, None, 87.5902162560085, None, 100.073252793024, None, None, None, None, None, None, None]"
N#Cc1ccncc1O,"[None, None, None, None, None, None, None, 116.716046491024, None, None, 108.13799846103, 107.628461153032, 92.4069753400464]"
CC(=C=O)[C@H](O)N(C)C,"[None, None, None, None, None, None, 79.8078496380387, None, 89.5750272230267, None, None, None, 104.551784526024, 92.997461309018, None, None, None, None, None]"
CCn1cc(CN)cn1,"[84.3390921269771, 98.9525217189999, None, None, 101.062834486022, 76.3452549759705, None, None, None, 101.156960836034, None, None, 90.9699797300361, None, 117.787831863029, 82.0022486110272, None, 98.9512667010387, None, 114.83853956302]"
CCC[C@H](C)NCC(=O)O,"[86.869208414974, 87.731405780973, None, None, None, 78.6651557489988, 85.9022170459899, None, 112.442082692007, 100.242052714026, None, None, 96.40546268801, None, None, None, None, 100.301038560019, None, None, 93.3087057730169, 76.1852401810178, None, None]"
C=C(CCC#N)C(N)=O,"[None, None, 72.1924004140042, None, None, 97.3040555759885, None, None, 108.405317294997, None, 88.5992507279935, None, 93.0595847000038, None, 113.954379382005, None]"
CCC[C@]1(C)O[C@@H]1CC,"[88.7071822759706, 85.4077399539542, None, None, None, None, None, 86.539766190021, None, 100.217579863016, None, None, 96.4173853590156, None, 97.2513448200146, None, 98.689595447986, None, None, None, 94.7613891079876, None, 99.8812350390093, None, None]"
C=C[C@H](CO)NCCC,"[None, None, None, 98.0351035610333, None, 83.8885406650088, 81.443138092012, 89.650328303015, 109.310185273031, None, 106.89051056904, None, 91.6062738560348, None, 103.313709269047, 93.4536603520433, 91.6313742160427, None, 97.3567663320338, None, 100.26464303804, None, None]"
COc1ccc(CO)o1,"[46.055395545969, 107.585163031999, None, None, None, 107.169124565015, 77.5645049629954, None, None, 96.3527519320361, None, None, 117.383088557981, 117.97671207198, None, None, None]"
NCCOCc1ccco1,"[88.3419720380366, 80.6292589190693, 86.6972709490157, 70.2151195550382, 105.551406363033, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C2=C(CCC2)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 98.7774467080139, None, None, None, 85.1956419120973, None, 95.5664831550237, None, 85.1862292771211, None, None, 98.8038020861257, None, None]"
COC(OC)[C@]1(C)CO1,"[None, 89.6315030330268, None, None, None, None, None, None, None, None, None, None, 94.2606369260391, None, None, None, 99.0861811360191, None, None, 103.285471364047, None]"
CC(C)OC(=O)C[C@@H](C)O,"[89.0861977120125, None, 95.1008714770222, 105.094579811045, None, 96.2962761220003, None, None, None, None, None, None, 97.1685136320453, None, None, None, 96.7524751650256, None, None, 101.551036488002, None, None, 107.271408532042]"
C/C=C/CCN,"[101.468205300015, None, 99.8925302009986, 67.3863089829928, 86.9489020580046, 86.7700619930103, None, None, 107.124571426002, 106.665234838003, 84.0993836890115, None, 90.5363710110073, None, 98.3312878089989, None]"
C/C=C/CCN(C)C,"[101.461930209978, None, 98.9845246779548, 65.9367631929964, 79.3579256849975, 78.8101103280252, None, 86.7512367230222, None, None, 107.066213088989, 106.724220683997, 83.1882406209934, None, None, None, None, None, None, None, None, None]"
CC[C@](C)(N)C(=O)OC,"[90.715211075966, None, None, None, None, None, 99.1633647430026, None, None, None, None, 98.5170304729936, None, 102.040493508015, None, None, 101.038361635013, None, None, None, None]"
C=C[C@H](C)CC(N)=O,"[None, None, None, None, 87.6052764720061, 101.149430728018, None, 109.620802227996, None, None, None, None, None, None, None, None, 112.425139949014, None]"
CCCCO[C@H](C)C=O,"[None, 88.5032418509505, 86.2831150089913, 85.8357010919438, None, None, None, None, None, None, None, None, None, 98.2854796520075, None, None, None, None, 100.925410015013, None, None, 86.9790224900178]"
COCC=C=CC(C)=O,"[84.6829670590363, 72.8161443599632, None, None, None, None, 87.1315071769895, None, 95.821879318021, None, None, 82.003503629024, None, None, None, 95.0782811530435, None, None]"
CN(C)N(C)CC#N,"[66.9508177369687, None, 59.5731944239758, 65.1297866190007, 56.2304539809974, None, None, 92.437095772006, None, None, None, None, None, 93.4505228070156, None, None, 79.354160631007, None]"
OCC1(O)CCOCC1,"[98.9882897320879, 84.5769180381257, 99.0309603441229, None, None, None, None, None, None, 104.521036585137, 94.7676641980787, None, 104.297015872132, None, None, None, None, None, None, None, None]"
CCCCC1(O)CC1,"[89.1263582880181, 86.844108054966, 86.3421008550207, 93.5791621519761, 103.392147893991, None, None, None, 100.105883261013, None, None, 96.9582981170054, None, 96.598107950916, None, 95.9636963520196, None, 91.4493966060028, None, None, None, None]"
CC[C@H](O)CCC(=O)OC,"[90.2797198299954, None, None, None, 88.0263350109775, 95.1215792739699, None, 102.376210822988, 94.4112390859799, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(C=O)co1,"[113.43542943896, None, None, 106.229116082963, None, None, None, None, 88.3275393310017, None, None, 120.012978777011, None, 117.747671287023]"
CCCNc1n[nH]c(N)n1,"[None, None, None, None, None, None, None, 113.990147395022, None, None, 99.2192130440399, None, None, 97.4753655330197, None, 90.712701040008, None, None, 79.027228442012, 85.0306070450146, None]"
C=C(C)Cn1ccnc1,"[None, None, 91.783231394016, 71.6201122060223, None, None, None, None, None, None, None, 88.4643362930487, None, None, None, None, None, None, None]"
CCCN(O)C(C)=O,"[92.0775331149864, 81.1406787538839, 72.9799242089777, 71.3804037679854, 78.1079277569789, 90.3920439410328, None, 99.5932084080231, None, None, 99.3786003299942, None, 90.9549195140028, None, 72.9579613939975, 96.9388453380188, None, None]"
CCC(C#N)(CC)OC,"[None, None, None, None, None, None, 75.8633280640101, 85.4196626249954, None, None, None, None, None, None, None, None, None, None, 95.5413827950158, None, None]"
CCO[C@H](C#N)CC,"[None, 89.1025129460069, None, None, None, None, None, None, None, None, None, None, None, 99.3829928930188, None, 100.595340281026, None, None]"
C[C@@H]1CC(C)(C)C(=O)N1,"[None, None, None, 81.3019485669761, None, None, None, None, None, 100.782965472016, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C#CC#CC=O,"[66.2065920629929, None, None, None, 146.498878649021, None, 100.754100058017, None, 92.6805692640333, None, None, None, None, None, None]"
CCC1=C(O)CCCC1,"[None, 100.902819690998, None, 109.516008225011, None, None, None, None, None, 99.6904723030272, None, None, 82.7307865600069, None, None, 84.6409239560354, None, 96.4920589300054, None, 97.5067409830118, None, 82.6969010740212, None]"
CC(=O)CC(=O)CC(N)=O,"[86.7976723890119, None, 77.1585066400217, 79.5085278449383, None, None, 82.4032268620492, 103.076510867003, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CCC[C@@H]1CO1,"[92.9529081700235, 102.208665920019, None, 94.8504953860123, 86.3772413590033, 87.5312304100147, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(=O)N(C)C(C)C,"[None, 94.2173388050057, None, None, 88.591093111014, None, 81.653981115979, None, 110.36000783002, None, 105.776054585036, 90.9831574190385, None, None, 91.288754302016, None, None, None, None, None, None]"
COc1cnc(C#N)nc1,"[73.1267613149637, 104.831653539995, None, None, None, None, None, None, None, None, 97.972352661049, None, None, 107.555042600039, None]"
Cc1cnc(C(N)=O)nc1,"[106.711042995066, None, None, None, None, None, None, None, None, None, 89.9214121910439, None, None, 105.65369033006, 116.136228175061, None, None]"
C=C(CN)C(=O)OC,"[None, 95.4409813550196, 75.0582340170453, 103.217072883041, None, None, 93.8916616340432, 110.859504994043, None, 75.0212109860317, None, 99.2399208410233, None, 97.9045816890418, None, None]"
C#Cc1cnn(C)c1CO,"[None, 147.735071379003, None, None, None, 93.3538864210455, None, 108.711541687009, 82.5582215850146, None, 124.335888278012, 116.322598348054, 93.3112158090106, None, None, 83.9650967630295, None, None]"
C=CCOC(C)(C)OCC,"[None, 95.2157056240176, 71.404876618995, 89.5907149479515, 88.0081372499521, None, 89.6923714059802, 85.9932058509385, 86.884268630936, 109.466435013993, None, 106.715435558019, 79.0127957350128, None, None, None, None, None, None, None, 93.2534849810137, None, 100.749707495028, None, None]"
OO[C@@H]1CCC[C@@H]1O,"[41.2900922000152, None, None, None, None, None, None, None, None, None, 94.2920123760312, None, 95.4296861930124, None, 96.5949704060309, None, None, None]"
COC(OC)C(C)(C)CO,"[None, 85.7823628270071, None, None, 83.9920796499971, 85.6945115669792, None, 82.9566898000073, 95.8745900739949, None, None, None, 92.4107403939655, None, None, None, None, None, None, None, None, None, 90.1943786060325, None, 100.540746997985]"
COCC=C1CCOCC1,"[84.4376110400493, 69.227420389035, 95.4146259770148, None, None, None, None, None, None, None, 95.2062929890414, None, None, 79.1859882190749, None, 107.796633565036, 85.2891407530396, None, 95.1661324130714, None, None, None, None, None]"
Cc1nn(C)cc1C#N,"[111.548509876015, None, None, None, None, None, None, None, None, 91.9689740580108, None, None, 93.9782578760386, None, None, 119.024652102045]"
C1C[C@H]2N=N[C@@H]1[C@@H]1C[C@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 96.6407785629866, None, 96.6483086710033, None, None, None, None, 107.802281146021, None, None]"
CCc1nc(C)oc1OC,"[None, 108.191336726002, None, None, 111.987766176012, None, None, 107.894524969002, 44.6529129310143, None, 100.703899338037, None, None, None, None, 87.2883844270214, None, None, 97.6749133950153, None, None]"
CC(=O)CCN(C)N=O,"[87.1020142540283, None, 82.8205203469944, 73.8816546420196, 69.3560597340313, 71.7675768210067, 46.6239186999961, None, 94.9370916280433, None, None, 89.0811776400251, None, 86.2617797030451, None, 89.6540933570411, None, None]"
CCC(=O)CN(C)N=O,"[84.2217479439879, 84.7250101620015, None, 74.0692798330096, 63.3671138379923, None, 45.737875991986, None, 100.495566350028, None, None, 88.7718157030215, None, 85.4378603860208, None, 91.3000494640232, None, None]"
CC(C)CCNC(=O)CN,"[87.2199859460158, None, 86.8566582350057, 81.6527260979465, 99.6572143260042, None, None, 83.2233811250117, 86.1707908980252, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(CCC(=O)O)CC1,"[96.0797855170119, 94.967212060003, None, 94.6070218940206, None, 112.046124512972, None, None, None, 97.6592256700192, None, None, 96.7612602910035, None, 91.8761027259956, None, 113.314947711014, None, None, None, None]"
CC(=O)C(=O)/C=C/C#N,"[None, None, None, None, None, None, None, None, 93.4649555140148, None, None, 109.08616455999, 106.736770864001]"
C=C[C@H](O)C1CCCC1,"[None, None, None, None, None, None, None, None, None, 109.38925140701, None, 107.465308813016, None, None, 94.0592065370126, None, None, None, None, None, None, None, None]"
CNC1=NC(=O)CC(=O)N1,"[91.080421314007, None, None, None, None, None, None, None, None, None, 93.2057942970271, None, None, 101.627592586023, None, None, 111.452500999008]"
CC(C)(N)CNC(N)=O,"[None, None, 89.2531151060191, 77.8042134009966, None, 96.2347802400129, 99.3340471909997, None, None, None, None, None, None, None, 99.2888665430068, None, 91.6922425889961, None, 103.39089287603, 107.843069231025, None]"
CC(=O)NCC(C)(C)N,"[89.0661174239562, None, 98.742933712994, 100.801163233005, 77.1321512619812, 82.982417668978, None, None, 97.2745626529916, None, None, 107.726980065997, 91.4098635389956, None, None, None, None, None, None, None, 99.4068382349943, None]"
CNC(=O)NCC(C)(C)N,"[91.7719362320446, 95.4554140620188, None, 96.1042583680214, None, None, 82.27521502598, None, 89.2236221830579, 92.8801171260646, None, None, 101.045891743065, 101.786352363015, 91.4889296730457, None, None, None, None, None, None, None, 100.686329086045, None]"
CC[C@H](C#N)NC,"[91.6721623010111, None, None, None, None, 86.113687578991, 100.523176746029, None, None, 98.8477277160148, None, None, 97.668010795997, 93.6789360830096, None, None]"
C=C[C@H](N)CCO,"[None, None, None, None, 89.53925921001, 97.5029759289856, 110.153557369006, None, 106.567343434, None, 100.501841440012, None, 99.0271952899897, None, 91.5504255549974, None, 105.832530395001]"
CCCOC1OCCO1,"[90.2244990379921, 86.3176280039755, 90.953664496006, 93.520176306018, None, None, None, None, None, 99.9458684660245, None, None, 98.1719005230446, None, 94.3378205329155, None, 96.8070684480305, None, None, None, None]"
C=C(N=O)C(=O)OCC,"[None, 48.8383979609696, None, None, None, None, None, None, None, None, 95.8262718810099, None, 101.636377712001, None, None]"
CCC#CCC(=O)OC,"[79.1671629490154, None, None, 117.973574526988, 80.355664995011, None, None, None, None, None, None, 87.4540468030312, None, None, None, 98.3620357500283, None, None]"
CCC[C@H](O)C=O,"[89.8059505349787, 89.0698824779823, None, None, None, None, 100.240170186995, None, None, 97.5079960010086, None, 97.9478798100038, None, None, 106.953888977987, 91.1889803710182]"
CC(=O)CC1CC=CC1,"[85.4171525890374, None, 84.2487308309912, 79.640304734998, None, None, None, None, None, 95.0280804330276, None, None, 90.3769837250352, None, 93.6218327640467, None, None, None, None, None, None]"
CC(=O)CC(=O)N(C)O,"[87.4829122170297, None, 83.1851030759657, 84.9389907310319, None, 80.0299878239772, None, 73.5697826690222, 94.746956401024, None, None, 95.9599312980291, None, 92.5293395950228, None, None, 76.8478896850212]"
C=C(/C=C/C)OC(C)=O,"[None, 115.112760996005, None, None, 101.052166832978, None, 94.3334279700336, None, 111.319469091023, None, 109.69610330802, 107.206147596028, 81.9489103460191, None, None, 97.1346281460239, None, None]"
C[C@H]1[C@H](N)C(=O)N1O,"[None, None, None, None, None, None, None, None, 100.174909251017, None, None, None, None, 97.8217505010369, None, 72.7019377220018]"
C[C@@H](O)C(=O)[C@@H](O)C=O,"[None, None, None, None, None, None, None, None, 101.825257920988, None, None, None, 109.96844221401, None, 107.376202534991, 93.4329525550242]"
CCc1cc(=O)occ1C,"[77.2902835300457, 100.878346839989, None, None, None, None, None, None, 106.087926557962, None, 99.5053571480309, None, None, 84.9126353530628, None, 114.30390189505, 110.159832459026, 89.3466139470684, None, None]"
C=C/C(=N\O)C(C)=O,"[None, None, None, 64.0121930900044, None, None, None, 108.488775992036, None, 97.9428597380165, 79.0629964550288, 94.6622426860239, None, None]"
CN(C)C(=O)CCCN,"[90.9963351080052, None, 92.1170661820292, None, 85.6838439140062, 87.2250060179674, 82.7345516139974, None, None, None, None, None, None, None, 94.1834533189842, None, 97.8405757709894, None, 91.4311988450131, None, 99.0359804160032, None]"
CO/C=C(\C#N)C=O,"[None, 108.502581190001, None, None, None, 96.9695932789769, None, None, None, None, 109.596956885985, 92.3900325970178]"
C=C/C(C)=C/CC(=O)O,"[None, 111.29248620402, 99.6296039300026, None, 96.6081480949977, 74.752009624998, None, 112.319090927996, 109.202253725018, None, 107.443973506999, 90.3901614140019, None, None, 109.576249089001, 74.9835604460198, None, None]"
CCc1noc(CC)c1N,"[80.9292082210254, 108.083405177989, None, None, None, 110.403305950982, 73.9795460460221, None, 108.786215257998, None, 99.3604025689688, None, None, 88.2202352920229, None, 82.3272982730269, None, 100.041249833998, None, None, 85.5922276000235, None]"
O=C1COCOC1,"[None, None, None, None, None, None, None, 79.0335035320319, None, None, None, None, None]"
CC(C)=CCC(C#N)C#N,"[97.8487333879688, None, None, None, 62.9353876460122, None, None, None, None, 87.9918220160289, None, None, None, None, None, 106.859762628011, None, None, 84.1131888870123]"
COC(=O)C(O)O,"[None, None, None, 88.6080358540069, 84.376742666989, None, 98.9198912510109, None, None, 78.4336049280127, None, None]"
C/C=C/CC1=NCCO1,"[None, None, 92.3461069669504, 92.2745709409883, None, None, None, None, None, 86.9689823460075, None, None, 106.894903132029, 107.91586027502, 77.9510505070182, None, 86.1281202860259, None, 93.8885240890155, None]"
C/C=C/CC1=NCCN1,"[None, None, None, 90.3713361440138, None, None, None, None, None, 87.0141629940004, None, None, 106.543498092025, 107.344827084999, None, None, 84.5606028040242, None, 89.9364724070059, None, 91.1249744530015]"
O=C(O)C(=O)OCCO,"[None, 110.964926506062, 88.662001627942, None, None, 99.0999863340556, None, 98.8583953690235, None, None, None, None, None, 111.066582964019]"
COC1(OC)CC(C#N)C1,"[82.9566898000073, 91.8346871320288, None, None, None, None, None, None, None, None, 95.4993396920149, None, None, None, None, None, None, None, 91.2442011630572, None, None]"
CC(=O)N(C)C#N,"[93.8100854640352, None, 87.0838164930029, None, None, None, 97.2482072750582, None, None, 96.6815666480263, None, None]"
COC(C)(CCO)OC,"[None, 86.6997809850094, 84.5995083619973, 85.6443108470346, 86.0176787020194, 93.8916616340075, None, None, None, None, None, 100.425912851025, None, None, 95.7415581660098, None, 88.6983971500642, None, None, None, None, None]"
CCCCN(C#N)C(C)=O,"[88.8979450120241, 89.2794704839882, 86.8434805460033, None, None, None, None, 92.8688219639861, None, 100.450385701928, None, None, 96.5780276630381, None, 97.9359571390339, None, 94.7576240540327, None, 97.2601299460281, None, None]"
COCOCOCO,"[83.983922032982, 89.3880295409995, 88.8885323770121, 88.9054751199694, None, 92.0700030070054, 99.6321139659962, 96.1425364169961, None, None, 97.7332717320106, None, 98.4906750949888, None, 96.9833984770133, None, None]"
CC1=C[C@H](C)C(C)=C1,"[None, None, None, None, None, 107.309059071982, None, None, 87.0034953409917, None, None, 114.698605056017, None, 100.444738121013, None, None, 81.9413802380025, None, None, 113.662587696993]"
CO[C@H](NC(C)=O)C(C)C,"[84.5348749349821, None, None, 99.1476770179709, 88.4706113830329, None, None, 90.7308988010333, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC(=O)NC(C)C,"[89.1301233420086, 87.0643637139807, 85.0130367929876, 87.4364765510042, None, 98.7818392709671, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCOOCO,"[85.1140657419466, 91.3922932870043, 76.8246718519728, None, 81.2084497259981, 105.485517917985, 97.018538980996, None, None, 100.594085262993, None, 99.749458149021, None, 108.143646042016]"
Cc1ccoc1CC(C)C,"[110.501824863983, None, None, None, None, 111.333901798022, 72.2532687869932, 89.313355969974, None, None, None, None, None, 117.945964130915, 117.39187368403, 84.8348242370452, None, 95.7327730400319, None, None, None, None, None, None]"
Cc1ncc(CN)n1C,"[109.212293868993, None, None, None, 103.991418989012, 73.955700704011, None, 77.8330788150307, None, 88.9801486910305, None, None, 115.073227929034, 84.5963708170052, None, 99.8291517920338, None, 93.083430042015, None, None]"
CCC[C@H]1CC[C@@H]2CN12,"[89.1539686840197, 89.4796458549822, None, None, None, None, None, None, None, None, 99.9690862990372, None, None, 97.1095277860159, None, 98.540248306042, None, None, 93.3802417990147, None, 92.708179660035, None, None, 103.875957333018, None]"
CCC[C@H]1CC[C@H](CO)N1,"[88.7762082659747, 88.3614248169875, None, None, None, None, None, 99.2562360750178, None, None, 100.172399215023, None, None, 96.52468939803, None, 97.9190143960053, None, None, 96.2649006720082, None, 96.6376410180302, None, None, 92.1842096450381, None, 105.097089847003, 92.6774317190056]"
Cc1[nH]c(=O)nc(N)c1O,"[None, None, None, None, None, None, 109.042866438992, None, 111.883599682026, None, None, None, None, None, None, None, 70.6631609810128]"
C=CCNCCCCO,"[None, 92.640408687992, 69.642831346985, 87.5695084590251, 82.7627895190331, 91.2222383480056, 88.7674231400326, 98.1750380680367, 108.89477431501, None, 106.417368783022, 78.7975601480212, None, 92.9522806610251, 90.4384796070226, None, 95.1899777550112, None, 96.0496650850166, None, 90.0726418600188, None, 105.791742310032]"
C/C=C(\CC)CC(=O)O,"[100.987533405963, None, None, 76.0616209079732, 92.3969351960004, 80.7070700350156, None, 110.855112430983, 85.5081413940217, None, None, 106.224723520009, 84.0993836890115, None, 99.7287503520019, None, None, 80.7459755930243, None, None]"
C/C=C/[C@H](C)NOC(C)=O,"[101.653947963957, None, None, None, None, 62.8431438229954, 68.256036456955, 95.3493650409655, None, 87.0254581560432, None, None, 106.40795614801, 107.504841879988, None, 100.956157956042, None, None, 88.3921727580169, 97.4044570160204, None, None]"
C=CCCC(=O)NCC=C,"[None, 99.4871593870055, 71.8340927749814, 87.9391112599837, None, 99.7494581489853, 83.187613111995, 92.8964323600234, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/CNOC(C)=O,"[101.816472794974, None, 96.3583995130218, 61.3446523309264, 62.6636762490205, 68.3394951540296, 95.3361873519988, None, 86.9564321660391, None, None, 106.484512246031, 106.975851793039, None, None, 87.4584393660201, 97.3900243090211, None, None]"
C=CCNOC(C)=O,"[None, 95.6762972300318, 61.5303949949211, 62.8274560979993, 68.79318416099, 95.5846809159778, None, 109.718693631998, None, 106.193348070017, None, None, 87.6190816700069, 97.3850042369981, None, None]"
CNC(=O)c1ncc(C)[nH]1,"[103.883487440999, None, None, 112.71316658, None, None, None, 112.535581532985, None, None, 91.6163140000094, None, None, None, 115.999431213014, 88.4762589640186, None, None, 100.562709813037]"
CCC(CC)=NOC(C)=O,"[78.3325759789824, None, None, None, None, 55.0934076730146, 73.9588382489674, 92.2883761389891, None, 99.9973242040016, None, None, 85.2784731000309, None, None, None, None, None, None, 97.2607574550265, None, None]"
CN[C@@H]1C=CCC[C@H]1O,"[83.4041037169835, None, None, None, None, None, None, None, None, 91.333934950009, None, None, 95.0694960270301, None, 107.652306495008, 107.521157114018, 82.9723775250034, None, 98.1587228340065, None, None, 106.136244751019]"
NOCCCCO,"[54.4483284210381, 58.4876038540415, None, 89.4878034720329, 86.273702374015, 95.8689424930092, 82.2588997920212, None, 95.2019004260168, None, 92.7062971330397, None, 95.4742393320426, None, 89.2518600880222, None, 102.619684315051]"
CNC(=O)[C@H](O)C(C)(C)C,"[None, 99.9684587898961, None, None, None, None, 86.4494048939995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(CC=O)CCC#N,"[83.6325169930132, None, 76.7838837670401, 82.097629979036, None, 83.9399964030573, 81.7066918720243, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@](C)(C=O)OC,"[None, 99.3202419929989, None, None, None, None, None, 83.7103281090307, 109.718066123036, None, 106.982126883023, 84.7513655400062, None, 100.383242239026, None, None, 86.6546003370165, 94.9647020240093, None, None]"
CO/C=C1/CCCCC1=O,"[62.6153580560355, 97.8110828479925, None, None, None, None, None, None, None, None, 96.057822701996, None, None, 103.291118944997, 83.1712978780362, None, 96.9457479370014, None, 97.0894474980309, None, 88.6764343350126, None]"
CCO/C(C)=N/N=C(C)C,"[89.9716129110242, None, 103.377087678065, 100.332414010047, None, 60.1831331720054, None, 96.539749613992, None, 101.356508698066, None, None, 96.1820694840747, None, 93.3601615110297, None, None, 86.787632245073, None, None, None, None, None]"
C=C(C)O[C@H](C)OCC,"[None, 100.901564673001, 98.2402990039789, None, None, None, 85.0387646619584, 88.4913191800163, 116.382839212009, None, 91.3333074410105, None, None, None, 102.345462881994, None, None, 94.4790100579871, None, 101.359018733988, None, None]"
C=CCOC(C)(OC)OC,"[None, 95.8312919530329, 74.8473909930069, 91.5661132800292, 88.6990246589912, 91.669024756019, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(=O)[C@H](C)OC,"[83.7109556179935, 75.9059986760094, 77.1566241129908, None, None, None, None, 82.9949678490177, 95.6461767980365, None, None, 79.7582764270212, None, None, 100.363161951041, None, None, 95.7064176620271, None, None]"
CNC(=O)N1CC=CCC1,"[90.9825299099688, 92.8995699049798, None, 90.8262801690066, None, None, None, None, None, None, 93.2415623100081, None, None, 100.919134925028, 75.4472895969904, None, 110.225720904002, 108.139880987989, 85.4397429130161, None, 90.0676217879958, None]"
CC[C@]1(C)OC1(C)C,"[87.2507338870095, None, None, None, None, 91.7844864119772, None, None, 99.4413512300141, None, None, 95.7346555669915, None, 97.9579199540141, None, None, None, None, None, None, None, None]"
CCCC=C(C#N)C#N,"[90.3788662519947, 70.3537990440091, 107.90582013101, None, None, None, None, None, 99.782716126044, None, None, 96.6759190670406, None, 78.1116928110407, None, 109.241786792025]"
CC1=C[C@@H](C)[C@H](C)CC1,"[None, None, None, None, None, None, None, None, None, 88.0840658390457, None, None, 108.129213335016, None, 100.091450554014, None, None, None, 99.6860797400383, None, None, 97.6667557780358, None, 84.8743573040168, None]"
Cc1ccc(C2CC2)o1,"[111.893012316966, None, None, None, 118.815691604966, None, None, None, None, None, 86.0948623090029, None, None, 118.004322468017, 117.722570927015, None, None, None, None, None]"
CCc1onc(C)c1C=O,"[78.5496940930406, 110.801774165975, None, None, None, 110.223210867973, None, 107.912095220958, None, None, 100.738412332985, None, None, 85.2270173619824, None, 93.3024306829971, None, None, 89.3729693249662]"
C/C=C/CCC(C)(C)C,"[101.344586026989, None, 98.4003137990029, 73.6111982630247, 84.1809598590196, 85.8382111280445, None, None, 86.7261363630142, None, None, 107.040485220019, 106.668372383031, 82.5826944360241, None, 97.7282516600233, None, 99.9866565510285, None, None, None, None, None, None, None, None]"
CC(=O)CCOCCO,"[85.9373575499725, None, 84.0836959640155, 80.8219041819753, 85.9969709050003, 89.0560772800172, 85.4460180030002, 97.3555113140013, 94.770174234001, None, None, 91.169527591996, None, 89.8687014349987, None, 95.5112623630205, None, 94.153960396023, None, 105.28973510998]"
NC1CCC(=O)CC1,"[86.3069603510024, None, None, None, None, None, None, None, 98.6406497460026, None, None, None, None, None, None, None, None, None, None]"
CCc1cc(N)ccc1C,"[78.225899449002, 100.080782901005, None, None, 105.37507633405, None, None, None, 102.391898547984, None, 99.4909244410317, None, None, 86.6859757870443, None, 111.392260135018, 91.3019319910541, None, 111.847831669045, 110.34808515905, 88.1825847520467, None, None]"
CC[C@H](O)[C@H](N)C#N,"[89.6647610100499, None, None, None, None, None, None, 101.267402420041, None, None, 97.130235583035, None, None, 106.89051056904, None, 101.607512298038, None]"
CC[C@@H]1NN1C(C)C,"[88.3036939889906, None, None, None, None, 88.4141355729971, None, None, 100.891524529027, None, None, 96.270548252994, None, None, 84.1125613780139, 94.3478606769972, None, None, None, None, None, None]"
C=CC(=O)/C=C/CCC,"[None, 93.5320989769879, None, None, None, 99.8122090490052, 70.4077648179799, None, 108.194474270994, None, None, 105.885868660009, 104.558059616008, 79.1502202060226, None, 97.1490608530231, None, 99.9709688259968, None, None]"
C=CC/N=C(\C)N,"[None, 85.2841206809809, 64.0736889719918, None, None, 97.0844274260079, 109.395526496994, None, None, 72.0989015730262, None, 94.8573979849948, None, None, 97.6115349859969, None]"
CNC(=O)CC(N)=O,"[None, 101.451262556969, None, None, 86.0572117690266, None, None, 92.3172415530232, None, None, None, 91.9846617830425, None, 114.361632723011, None]"
CC(=O)NCNC=O,"[91.2134532220278, None, 100.516274147011, 95.4278036660172, None, 101.935071995996, None, None, None, None, None, 90.3951814860249, None, None, 95.0443956670221]"
C=C(C)/C=C/C(C)=C/C,"[None, None, 112.117660539005, None, 112.49102839399, 86.2956651889953, None, 101.500208258988, 110.959906434003, None, 90.9888050000243, None, None, None, 106.862900173003, 89.6189528530228, None, None, 106.497689934998, 78.6130725020233, None, None]"
C/C=C/O/N=C/C(=O)O,"[None, None, 79.1652804219845, 31.1413891429917, None, 101.102995062028, None, 110.659957132012, 86.2260116900284, None, None, 109.251826936036, 111.029559933006, 110.707647816034, 113.050766422004]"
CCO/N=C/C(=O)O,"[90.2797198299597, 67.688140811962, 56.8096447879975, None, 101.595589626997, None, 110.954258852982, None, None, None, None, None, None, 113.163090533005]"
CCO/N=C(\C)C(=O)O,"[None, None, 60.1153621999981, None, 103.435446014989, 100.894662073983, None, 111.896777371028, 101.633240167045, None, None, 95.6957500090184, None, 88.2553757960412, None, None, 113.168110605028]"
C/C(=C\CO)C(O)O,"[96.3119638469964, None, 96.2856084690273, 79.1590053320004, 94.2581268900097, 86.9570596750019, None, 87.5036200140131, None, None, 108.343193904011, 77.0875981230224, None, 106.603738956015, 80.0450480400105, None, None]"
C/C(=C\O)[C@H](O)CO,"[None, None, 111.256718191003, None, None, None, 97.1302355829993, 85.6719212430363, None, None, 106.708532959036, 79.746981265014, None, 105.097089847038, 93.2873704670351, None, 103.153694474023]"
C=CC[C@@H]1CC=C(O)C1,"[None, None, None, None, None, None, None, None, None, 109.553031256024, None, 105.867043390021, 84.4056080810231, None, None, 84.7532480670372, None, 113.735378741023, None, 85.7829903360412, None]"
C=C(C)[C@H](O)[C@H](C)CC,"[None, 99.9992067309611, None, None, None, None, None, 88.7806008289636, 110.263998953013, None, 88.6055258180133, None, None, None, 104.145158694016, None, 100.544512052011, None, None, 96.8227561729909, None, 99.1734048870129, None, None]"
CNCCCC(=O)OC,"[81.8999646440001, 83.8734804490112, 81.7976806770086, 86.1023924170195, 94.9226589210084, None, 101.040244162008, 93.2553675080089, 91.554818118022, None, None, 93.1549660680484, 88.8427242200565, None, 97.2576199100344, None, 93.2089318419835, None, 98.126719875016, None, None]"
C=CCCC[C@H](O)CC,"[None, 99.3861304380109, 73.3689797889942, 88.8615494900089, None, None, None, 89.5894599299903, 109.538598549025, None, 105.233259300016, 84.1564870080457, None, 95.266533853032, None, 95.555815502015, None, None, 104.131981005014, 97.0003412200419, None, 98.8885158010188, None, None]"
CCCN/C(C)=C/C(C)=O,"[89.9873006360203, 77.7979383109411, 78.0112913709732, 99.9546535919666, 96.2385452940034, None, 102.108891988949, 80.6612618779529, None, 99.283218962021, None, None, 97.766529708998, None, 87.7401909070222, None, 93.0426419569039, 93.3858893800361, None, None, 110.409581041002, 95.1485621610088, None, None]"
C/C(NO)=C(/C)C(N)=O,"[None, 80.3518999409849, 48.9350343469753, None, None, None, None, None, 86.3640636700009, None, None, 71.866723243006, 68.367733058994, 84.7501105220094, None, None, 108.745427172994, None]"
CNC1=NC(=O)CCN1C,"[88.7642855949335, 101.978370116958, None, None, None, None, None, None, 83.156865171037, None, 93.4800157300124, None, None, 99.8090715040131, 93.6237152910063, None, 90.2238715290294, None, 91.0841863679975, None, None]"
CN1CCC(=O)N=C1N,"[84.6754369509839, None, None, None, None, None, None, 105.606627155, None, 91.2065506230452, None, None, 90.2445793260484, None, 93.4417376810021, None, 104.585042502976, None]"
CCN1CCC(=O)N=C1N,"[81.7368123040553, 84.3754876489922, None, None, None, None, None, None, 105.212551503032, None, 99.6114061690128, None, None, 90.4748751290377, None, 89.8354434580113, None, 93.471858113033, None, 104.106880645041, None]"
CC1=CCNN1C,"[None, None, None, None, None, 53.1675825519901, None, None, None, None, None, None, None, None, None, None, None]"
CCOCCC[C@H](O)CO,"[87.2902669540167, 87.0926016189807, None, 85.7547524310055, 90.6530876850158, None, None, None, 96.4562909170244, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC#CCOC/C=C/C,"[127.157168741987, None, 118.953743584974, 72.2388360799939, None, 97.7458219120146, None, 101.771919656016, 90.3863963600114, None, None, 82.6178349400068, None, 81.7976806770086, None, None, 106.45062676001, None, None, None]"
Cc1ccccc1C1=NC1,"[103.74982802398, None, None, None, None, None, 109.568718980985, None, None, None, None, 89.6340130690205, None, None, 111.284328587005, 111.000067010009, 110.056920983, 110.424641256999, 99.7375354780154, None]"
CCn1cnc(C=O)c1,"[85.5018663040376, 86.9106240089764, None, None, None, 105.319855542011, None, None, None, 101.337683428006, None, None, 92.1967598250064, None, 115.716424654015, 91.5585831720125, 119.72683467302]"
C=C=C(OC)C(C)(C)O,"[None, None, None, 62.2369701290277, 82.6178349400068, None, None, 87.2124558379991, None, None, 97.4741105150229, None, None, None, None, None, None, None, None, 110.103984158024]"
C=CC(=C)C(=C)OC,"[None, 110.677527384039, None, None, None, None, None, 110.053155929046, None, 98.8150972480258, 112.668613441041, None, 111.237892921015, None, 98.2365339500241, None, None]"
CCCOc1cn[nH]c1,"[90.4729926020068, 86.8434805460033, 63.9952503470115, 104.881854260011, None, None, None, None, None, 100.162986580011, None, None, 98.1863332300081, None, 94.7858619590328, None, 116.153798427017, 97.6755409040137, 119.787703046045]"
CCNC(=O)[C@H](N)C(N)=O,"[83.4122613339629, 109.300145128985, 106.082906486011, None, None, None, None, 108.821983271015, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC(C(N)=O)C(N)=O,"[82.4383673660318, 83.0056355020264, 81.1080482860376, 76.8052190730576, None, None, None, None, None, 100.752845040056, None, None, 90.2094388220301, None, 99.5461452330349, 78.1060452300193, None, None, None, None]"
CCO[C@@H]1CC[C@H]1OCC,"[87.4314564790169, None, None, None, None, None, None, None, None, None, 101.179551160013, None, None, 93.6343829439794, None, None, 100.615420568975, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC=C1CO,"[None, None, None, None, None, 101.076012174989, None, None, None, None, None, None, 95.2031554440136, None, 83.3382152720071, None, 111.615653339024, 80.4171608770341, None, None]"
C=N[C@@H](C)C(=O)O,"[None, None, None, None, None, 111.753077809998, 98.2440640580051, None, None, 101.655830491023, None, None, None]"
C1CC1COC[C@@H]1CO1,"[None, None, 94.716835968993, None, 82.6065397779996, None, None, None, None, None, None, None, None, None, 106.098594211042, 94.0033582360109, None, 93.7799650320042, None, None, 103.548397634989, None]"
CC1=C[C@H](C)CC[C@@H]1C,"[99.8592722240291, None, None, None, None, None, None, None, None, 87.6454370480474, None, None, 107.917742802015, None, 100.842578827043, None, None, 96.5460247040475, None, 96.9940661300221, None, None, 99.455783937049, None, None]"
CCc1nc(NN)n[nH]1,"[None, None, None, None, 94.1213299279984, 62.8437713320295, None, None, None, 100.173026724022, None, None, 88.4593162210257, None, 76.1469621320431, 80.7798610790458, None, None]"
CCC(CC)C(=O)NN,"[None, 80.9141480050991, None, None, 87.9868019440773, None, 81.1105583221026, None, None, None, None, None, None, 90.1347652511117, None, None, None, None, None, 79.8950733891038, 84.762033193122, None]"
COC(=O)C1(C=O)CC1,"[94.3980613970131, 100.226992498028, None, 98.9575417909872, None, None, None, None, None, 98.5327181980254, None, None, 91.3709579810225, None, None, None, None]"
COC(=O)C1(CO)CC1,"[94.4790100580228, 102.701260484988, None, 105.277184930012, None, 95.7503432919876, None, None, None, 98.4298067219998, None, None, 93.0721348800078, None, 106.215938393996, None, None, None, None]"
O=CC1(C(=O)O)CC1,"[None, None, 99.9220231240133, None, 110.772281243013, None, None, None, 91.9432461890401, 113.517633118002, None, None, None, None]"
CCO[C@H](C)CN,"[86.3565335620199, 85.4083674629883, None, None, None, 87.9692316920146, 101.257989785029, None, None, 93.1944991350199, None, None, 101.161353399023, None, None, 90.6254772890142, None, 99.6151712230033, None]"
CCCC[C@@H]1CCN1C,"[89.2361723629905, 87.3392126560001, None, None, None, None, None, 81.5077715190272, None, 100.112785860031, None, None, 96.8403264250179, None, 97.4822681320023, None, 96.9758683690324, None, None, 100.985023370005, None, 93.1800664280207, None, 91.7857414300097, None, None]"
CC1(C)CC(=O)O[C@@H]1O,"[87.9315811520383, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.1987628810247, None, None, None]"
CCOC(=O)N(C)/N=N/C,"[None, 92.5619700629761, None, None, None, 84.7281477069935, None, None, 62.9906084380154, None, None, None, 96.4117377779942, None, None, None, None, 84.9816613429955, None, None]"
CCCC#CCN,"[None, None, 123.922359847021, None, 116.406057045022, 75.2182488120336, 100.452895738028, None, None, 98.4122364700442, None, 87.9196584810328, None, 80.2232605960243, None, 99.9847740240333, None]"
CC1(CCO)COC1,"[90.1372752869983, 89.5511818810513, None, None, None, None, None, None, 100.242052714026, None, None, 98.4172565420315, None, 93.4975859820394, None, 103.796263690041, None, None, None, None]"
CCO/C=C(\C#N)C=O,"[None, None, 109.286967439983, None, None, None, 97.1678861229756, None, 102.063083831994, None, None, None, None, 109.347835813007, None]"
C=CC[C@H](C#N)C(=C)C,"[None, 100.379477184964, None, None, None, None, None, 100.354376825028, 109.67163045701, None, 107.046132801004, 85.9775181260138, None, None, 110.489274684015, None, 88.3444820740303, None, None]"
C=CCC/C(C)=C/C#N,"[None, 99.7764410360242, None, 100.250837840004, 102.875707986975, None, None, None, 110.039350731009, None, 106.251706407012, 84.5424050429988, None, 84.3397196360111, None, 87.0969941820053, None, None, 106.696610288031]"
C[C@H](O)/C(N)=C\C#N,"[None, None, None, 112.90706686101, None, None, None, 102.181683033015, None, None, None, 103.486274244003, 92.9196501930004, None, 108.481873393018]"
CC/C(N)=C\C#N,"[None, 99.6980024110082, None, None, None, None, 99.8297793010322, None, None, None, None, 91.5987437480181, None, None]"
CCOC/C(N)=C\C#N,"[88.7536179419247, 85.2577653030118, None, 97.8386932440298, 112.221199524029, None, None, None, 101.496443205033, None, None, 94.6070218940206, None, None, None, 94.9050886690171, None, 108.833905942021]"
C#C/C(C)=C/C(C)C,"[None, 133.916695690006, 90.4842877639783, None, 98.2697919270115, 68.02009307298, None, None, None, None, None, 107.585163032034, 79.3861635900332, None, None, None, None, None, None]"
C/C(=N\C#N)OC(C)C,"[106.478237156011, None, None, None, 110.532572804977, None, 89.3798719240201, None, 95.0293354510245, None, None, 97.525566253, None, None, None, None, None, None]"
CC(=O)N(C#N)C(C)C,"[94.2662845069891, None, 87.3712156149907, None, None, None, None, None, 97.2607574550265, None, None, 96.6439161080144, None, None, None, None, None, None]"
COC(=O)C[C@H](O)CO,"[92.1164386729952, 101.32199570301, None, 94.5762739529912, None, None, None, 95.4823969489863, 98.2459465850003, None, None, 92.2275077660358, None, None, 104.861773972026, 90.6763055180285, None, 102.995562206029]"
CN(C)Cn1cccc1,"[81.9890709220248, None, 75.7886544929846, 76.7117202320083, None, None, None, None, None, 91.8579049650058, None, None, None, None, None, 90.8971886860059, None, 117.77088912, 117.467802273016, None, None]"
C[C@@H]1[C@H](C#N)N1C,"[None, None, None, None, None, 81.5447945499694, None, 99.123204166997, None, None, None, None, 95.6637470499922, None, None]"
C=C(C)C[C@H](C)CCO,"[None, 96.7436900390122, 96.4399756829942, None, None, None, 85.0293520270178, 93.7222342040073, 110.248938737015, None, 88.6124284170315, None, None, 85.6731762610331, None, None, 99.7080425550185, None, None, 94.1884733910072, None, 90.1310001970141, None, 102.701260485023]"
C=CCCCCC(C)(C)O,"[None, 99.328399610014, 74.4043696390196, 86.8045749879945, 88.0112747950155, 83.5597259490186, 85.4554306380121, None, 96.4644485340038, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C=O)OC(C)=O,"[89.7168442569897, 88.9243003899932, None, None, None, None, 101.044009215998, 96.3376917159671, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NNCCNCCO,"[65.2590534729953, 66.4331228119917, 73.8904397679974, 82.011033737005, 84.1382892469846, 81.409880114989, 97.5632167929762, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C/C(=C\CCC)OC,"[None, 112.614020158036, None, 98.8772206390117, 69.4100255080021, 89.4790183460194, 89.7350420180151, 64.4614895340472, 110.425268766033, None, 106.982126883023, 106.495807408038, 79.8059671110434, None, 97.1145478580389, None, 99.4658240810237, None, None, 96.6282283830183, None, None]"
CCC/C=C/N=C=O,"[89.8090880800065, 71.8171500319528, 103.618051133992, None, 107.454013651045, None, None, 99.9094729440094, None, None, 97.4716004789935, None, 81.7217520879863, None, 109.371053645984, 105.208786449006]"
C/C(C#N)=C\c1ccco1,"[None, None, None, None, 126.43804342809, None, None, None, None, None, 83.4386167121103, None, None, None, 118.68203218809, None, 118.011225067107]"
C/C(C=O)=C\CO,"[None, 94.5405059399745, None, None, 97.5261937619984, None, 88.8816297779939, None, None, None, 108.181296581992, None, None, 102.694985395004]"
C/C(=C\C(O)O)C(O)O,"[None, None, 98.1041295510017, 83.9092484619922, None, 95.5288326149761, 86.6018895810069, None, 87.708187947996, None, None, 104.871814116001, None, None, None, 79.3823985360071, None, None]"
C=CCCC(=O)C[C@@H](C)O,"[None, 99.3786003299586, 69.4288507778832, 87.0555785880028, None, 87.834944765997, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC(=O)c1ccoc1,"[82.4967257029915, 78.1179679010249, None, None, None, None, None, None, None, 102.009118058023, None, 73.0960133740056, None, 118.17688744301, 118.486876889012, 116.922496952002]"
NCC(=O)c1ccco1,"[81.9087497700135, 79.9258213299905, None, None, None, None, None, None, None, 102.951009066999, None, 72.2313059720129, None, 119.360996926016, 118.683914715014, 117.760848976026]"
CCC/C=C(/C=N)CC,"[89.842973566028, 69.221772807978, 100.559572268009, None, 105.181176052969, None, 100.921017451988, 78.1248705000074, 100.165496616005, None, None, 97.0430118320055, None, 78.7210040500005, None, 106.399171021997, 95.825016863013, 90.0764069140093, 88.8803747599971, None, 100.459170828013, None, None]"
CCCO[C@H](C)CC=O,"[90.2652871230318, 85.1667764979919, 86.6081646710267, None, None, None, 83.0708964380043, None, 99.7852261620377, None, None, 97.7175840070502, None, 93.1988916980445, None, None, 100.24644527705, None, None, 89.1263582880181, None, 87.6021389270497]"
C#CCO[C@H](C)CC=O,"[None, 119.112503362002, 73.8364739940266, None, None, None, 83.1342748470227, None, None, 82.723256452026, None, None, 100.489291260044, None, None, 90.210693840027, None, 87.9152659180439]"
CC(=O)C#CC#CN(C)C,"[None, None, 100.548277106002, None, 145.408268007028, None, 121.467544638977, None, None, None, None, None, None, None, None, None, None, None]"
CC1=N[C@@H](C(C)C)CO1,"[108.562194544993, None, None, None, 88.8979450119884, None, None, None, None, 94.2637744709955, None, None, None, 95.7597559270351, None, None, None, None, None, None, 94.0679916630261, None]"
C=CCCC[C@H](C)C#N,"[None, 98.9995848939881, 75.0488213820334, 90.9273091180368, None, None, None, None, 109.59695688602, None, 105.738404045024, 83.4285765680287, None, 97.6805609760367, None, 98.6425322730335, None, None, 102.172270398039, None, None]"
CCC/C=C/[C@H](O)CO,"[89.678566208015, 74.2361972269805, 99.9000603089975, None, None, None, None, 98.2139436260098, 100.015521965027, None, None, 97.3542562960401, None, 84.0253376270201, None, 105.906576457028, 108.614905301038, None, 105.252084570039, 93.77368994202, None, 103.653819147044]"
C#CC[C@H](O)C(=C)C,"[None, 125.753431109, None, None, None, None, 100.63361833, 133.168704962004, 89.7607698870215, None, None, 106.118674498992, 110.46291930601, None, 88.6996521680253, None, None]"
C=C(O)OCCCC,"[None, 115.137233846979, None, 54.6466212649298, 91.1256019619642, 88.7448328159826, 89.2556251420127, None, None, 72.7628060949908, 98.2842246340107, None, 98.3871361100006, None, 96.9896735669975, None, 100.368809531991, None, None]"
C=CC[C@H](NO)C(C)C,"[None, 99.0880636629787, None, None, 64.3648531480058, None, 87.4195338079757, None, 109.368543610026, None, 105.508108242035, 83.3915535370151, None, None, 79.3585531940316, 71.6609002910263, 94.2393016200216, None, None, None, None, None, None]"
C/C=C(C)/C=C/COC,"[101.52530861896, None, 99.0265677809913, 112.507343627985, None, 95.8990629249688, 66.4688908250084, 84.2267680159753, 80.682597184006, None, None, 106.515887695988, 90.5137806870108, None, None, 107.544374946995, 106.816464507013, 75.9354915990063, None, 95.2219807140018, None, None]"
C=CC[C@H](C)NO,"[None, 100.586555154976, None, None, None, 65.1969300820095, 109.622684754991, None, 106.381600770006, 85.1429311560164, None, None, 101.667753161993, None, None, 80.5131697540057, 71.7010608669962]"
N#CCCn1cccn1,"[None, None, 76.6276340260066, 99.1495595450374, None, None, None, None, None, 93.5766521160538, None, None, None, 118.370787724019, None, 115.31105384004]"
Cc1ccc(C(N)=O)nn1,"[102.913986036021, None, None, None, 101.84471070001, 109.025923696035, None, None, None, None, 91.3678204360304, None, None, 110.930413511007, 113.471197452012, 116.790720062014, None]"
CNC(=O)c1cnccn1,"[101.978997626028, None, None, 100.265270547003, None, None, None, None, None, None, 91.374723035013, None, None, 111.980236068031, 109.04600398402, None, 107.503586862026]"
C[C@@H](O)[C@@H](O)CC=O,"[None, None, None, None, None, 83.0621113120265, None, 99.460176500038, None, None, None, 104.743174771076, None, 105.54450376405, 88.8289190220556, None, 87.9861744350789]"
CCCCc1nonc1C,"[89.5731446959601, 87.5130326489893, 79.7363136119696, None, None, None, None, None, 112.285205441975, None, None, None, None, 96.1858345379938, None, 96.7901257050019, None, 88.1819572430126, None, 92.2657858150105, None, None]"
C[C@@H]1N(C)C(=O)C1(C)C,"[None, None, 96.4443682459831, None, None, None, 87.1390372850061, None, None, 99.1326168020089, None, None, None, 91.3515052020003, None, None, None, None, None, None, None, None]"
COC(=O)C(C)(C)[C@H](C)N,"[92.5218094870061, 99.3089468309917, None, 89.1972668049817, 78.8647036109587, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](C)[C@@H]1CO1,"[86.2956651889596, None, None, None, None, None, None, None, None, None, None, 94.5323483229951, None, None, None, None, 99.7940112880155, None, None, None, 102.814839613986, None]"
CCCCC1=CC=CC1=O,"[89.3397113480145, 87.9560540030122, 63.050849302006, 109.519145770003, None, None, None, None, None, None, None, None, None, 97.0825448990484, None, 97.6767959220462, None, 71.5203382750245, None, 113.864018086019, 112.929029676026, 116.785699990026]"
CCCC1=CC=CC1=O,"[89.650955812049, 62.7722353059961, 109.605742011998, None, None, None, None, None, None, 100.204402174049, None, None, None, None, 71.6514876560501, None, 113.843937798034, 112.914596969026, 116.803897751052]"
OC[C@@H]1CN1CO,"[95.7597559269995, None, None, None, 82.5902245440051, 95.1165592020183, None, 109.012746007033, 91.3621728550447, None, None, 106.375325680021, None, 93.5289614320315, None, 104.329018831016]"
NCCCN1C[C@@H]1CO,"[86.5937319639918, 81.6746889129981, 86.3427283639835, 81.6841015479743, None, None, None, 96.0509201029778, None, 99.2612561470051, None, 90.2169689300111, None, 97.982392804988, None, 93.547786701984, None, 105.600979574015, None, None, 90.8382028400121, None, 108.464303140991]"
CCN(CC)C[C@@H]1CN1,"[81.793288113984, 75.40901154798, None, None, 74.5279889119929, None, None, None, None, 99.7187102079916, None, None, 91.0239455040069, None, None, None, None, None, None, 91.1977654969961, None, None, 103.463683920025, None, 93.6563457589953]"
OCCCN1C[C@@H]1CO,"[100.823753556984, 92.1547167220055, 92.3530095660043, 86.5152933390115, None, None, None, 97.9955704939904, None, 108.121683227, 93.5609643910221, None, 99.5837957730112, None, 95.8802376550163, None, 103.778065929016, None, None, 93.6839561549969, None, 111.29248620402]"
NC[C@@H]1CN1CCCO,"[88.2880062639945, None, None, None, 85.3512641439898, 91.0546934450006, 92.4578035689894, 100.420892779002, None, 105.102737428024, None, 93.0934701860253, None, None, 107.747687863016, None, 96.0565676839992, None, 98.4473769740268, None, 92.690609408008, None, 108.128585826018]"
C=C(CC)C(O)O,"[None, 99.5386151249826, 76.7562733710028, 95.4165085039743, 87.013535485002, None, 109.913221422007, None, 85.5445369160012, None, 99.6308589480351, None, None, 80.0463030580074, None, None]"
CC[C@H](C#N)[C@H](C)C=O,"[92.7000220430199, None, None, None, None, None, None, None, 100.844461354039, None, None, 99.4187609060355, None, None, None, 101.42302465204, None, None, 88.9908163440393]"
CCO/C=C(\C#N)CC,"[89.3277886769732, 64.394346070967, 102.408841290977, None, None, None, 98.9769945699738, 77.3869199160157, 101.805177633003, None, None, 94.836062679013, None, 107.110138719021, 85.0770427110044, None, 101.006986185021, None, None]"
CCO/C=C(\C)C#N,"[None, 63.0891273509807, 103.904822747017, None, 101.11805527799, None, None, 101.767527093027, None, None, None, None, 108.68895136303, 87.5745285310124, None, None]"
C[C@H](C=O)C(C)(C)C#N,"[None, None, None, None, 78.606169903005, None, None, None, 99.7864811800345, None, None, None, 87.0750313670251, None, None, None, None, None, None]"
Cc1ccc(CN)cc1N,"[104.135746058969, None, None, None, 93.9851604749498, 75.8934484960054, None, None, 106.373443153026, None, 89.3748518519971, None, None, 110.442839018025, 111.077878126027, 79.5323731870208, None, 98.9889172409793, None, 110.915353295009, 91.6853399900135, None]"
C#C[C@](C)(CC)NC,"[None, None, None, None, 90.9749998019521, None, 83.3495104340143, 130.812408666997, 101.320740685013, None, None, 98.583546427004, None, 99.7776960539854, None, None, 97.5563141939937, 92.3843850159964, None, None]"
O/C=C/C/C=C/O,"[110.488019666018, None, 86.2906451170079, None, None, None, 81.5353819150288, 107.779690822007, 108.944975035026, 74.1037928280295, None, None, None, None]"
CONOCC(C)C,"[54.6522688460582, 44.8625009370202, 44.5418438380451, 56.0635365870621, 84.6911246760513, 88.9042201020439, None, 95.7999165030408, None, None, 73.5358971830721, 94.7262486040406, None, 95.9454985910299, None, None, None, None, None, None]"
CCONOC,"[87.5557032610242, 55.2854254269935, 44.6811508359787, 44.4966631899808, 54.2494080680053, 101.304425451019, None, None, 94.2838547590161, None, 73.2761084570146, 95.3976832340219, None, None]"
CON(OC)C(=O)N(C)C,"[54.7834182270125, 45.1988457610271, None, None, 58.4493258050311, None, 93.2152069320033, 88.3909177400557, None, 97.7200940430439, None, None, None, None, None, 92.7383000920659, None, None, None, None, None]"
CON(OC)OCC(C)C,"[57.1779925710306, 40.3274933940557, None, None, 39.9509879940789, 58.8101434800475, None, 88.8703346160581, None, 97.1798087940525, None, None, None, None, None, 95.7390481300518, None, 95.8413320971502, None, None, None, None, None, None]"
C#CCCCOCCC,"[None, 124.323965607006, 79.0234633879859, 86.7656694299857, 86.506508212998, 85.4152700620065, 85.5439094069671, 90.216341420977, 130.368132295013, 87.6366519219982, None, 98.8483552250132, None, 92.8675669460249, None, 93.7856126130256, None, 98.1687629780168, None, 99.9521435560086, None, None]"
CCONOCC(C)C,"[87.8769878689978, 55.8991292289778, 44.9603923409871, 44.4552475959783, 56.2743796109578, 84.610176015006, 88.8879048680137, None, 101.418632089016, None, None, 94.5875691149984, None, 73.580450322031, 94.6415348890048, None, 95.9367134650164, None, None, None, None, None, None]"
CONOC,"[53.8986305369992, 44.4433249250084, None, None, 95.3386973880281, None, None, 73.060872870023, None, None, None]"
C#CCCCOCC,"[None, 124.335888277976, 79.0153057710065, 86.7744545559992, 85.718356909026, 85.3606767790017, 87.4628319289734, 130.296596269015, 87.6291218140172, None, 98.8100771760385, None, 92.9039624680044, None, 93.6732885020238, None, 101.305052960017, None, None]"
C#CCCCCCOCC,"[None, 124.851700676029, 78.530241313947, 88.9475182229702, 88.8728446520161, 85.5338692630281, 85.8802542310097, 87.343605218989, 87.3894133759804, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C#CN1CC1,"[92.6661365569984, None, None, 113.73663375902, None, 115.484246323959, None, None, None, 97.9221519409974, None, None, 105.036848983012, None, None, None]"
CC1(C(=O)CC#N)CC1,"[92.7351625469668, 94.7657816709765, None, 74.4922208990119, None, None, None, None, None, 98.314345066006, None, None, 90.9706072389989, None, None, None, None, None]"
CCC[C@H](C)C(C)=C(C)C,"[88.4793965090464, 87.5193077390091, None, None, None, 94.4877951840006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](O)OO,"[87.916520936005, 89.8147356609566, None, None, None, 43.4123276379719, 100.281585780997, None, None, 95.5658556459896, None, 98.8728280759871, None, None, 103.565340378018, None]"
C=CCN[C@H](C)C(N)=O,"[None, 93.833930805975, 69.9396431040203, None, None, None, 102.907710946002, None, 109.743793992006, None, 106.969576703019, 78.6990412350202, None, 95.2088030249994, None, 100.939215213013, None, None, 114.747550758, None]"
C/C=C/[C@H](N)C(=O)O,"[100.662483743999, None, None, None, None, None, 110.42024869401, 87.9403662780162, None, None, 105.156703202031, 109.345325777014, None, 101.505228331011, None, None]"
C#CCCCC(=N)OCC,"[None, 126.187667337009, 79.0937443959868, 85.4353503500272, 101.077894701984, None, 103.161852091002, 84.1891174759633, 89.8417185479598, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C(=O)CC=O,"[None, None, None, None, None, 75.0507039090286, None, 93.8100854640352, None, None, 89.0441546090116, None, 89.0560772800172]"
O=CC[C@H](O)C(=O)CO,"[None, 84.1564870080457, None, None, None, None, 85.4585681830042, 88.5603451700203, 89.3215135870247, 89.5995000740363, None, None, 107.59081061302, 75.80685225401, None, 106.936318726032]"
COc1ccoc1C(=O)O,"[69.0642680489833, 104.626458097014, None, None, None, None, 116.407939572017, None, None, None, 97.2256169510082, None, None, 118.665089445025, 117.122044813998, 110.858249975903]"
CC(=O)[C@H](C#N)C(=O)O,"[None, None, None, None, None, None, None, 111.540979767999, 94.5223081790205, None, None, None, 113.758596574036]"
CC(=O)/C=C/C(=O)C=O,"[None, None, 93.9694727499894, None, None, None, None, None, 93.8740913820162, None, None, None, None, None]"
CC(C)(O)CC(N)=O,"[85.7566349580007, None, 98.4153740150363, None, 89.6892338610237, 103.415993236038, None, None, None, None, None, None, None, 104.85612639104, None, None, 112.47910572302, None]"
CC[C@H](CO)NC=O,"[90.5238208310211, None, None, 97.5607067570182, None, 100.159849035019, None, 99.4626865360316, None, None, 97.6341253100469, None, None, 91.7499734170287, None, 103.695862250045, 108.767389988046, 94.3604108570368]"
CC(C)c1nnc(N)n1N,"[None, None, None, None, None, None, 114.187185221024, None, None, None, None, None, None, 87.2011606760276, None, None, None, 84.5229522639765, None, 84.3328170370286, None]"
C=CCCN=C(N)N,"[None, 100.461680864042, 64.521102888968, 83.1317648109933, None, 98.6073917690152, None, 109.256219499024, None, 105.82500028702, 85.8005605880325, None, 86.5912219280338, None, 97.7150739710209, None, None, None]"
CCCc1nnc(N)n1N,"[89.7199818020531, None, None, None, None, None, 114.280684062037, None, 51.7519222480329, None, 100.554552196057, None, None, 97.0003412200062, None, 87.5199352480432, None, 84.5894682180226, None, 84.7162250360236, None]"
CCCN(C=O)CO,"[90.0381288649989, 82.6743107499712, None, None, None, None, 93.1819489549802, 100.306058632007, None, None, 97.5469015590174, None, 93.618695219019, None, 94.5361133769856, 89.5631045519855, None, 105.537601164996]"
Cn1cncc1CON,"[None, None, None, None, None, None, 43.8904894959774, 57.1779925710306, None, 94.0924645139999, None, None, 115.212534927003, 115.245792903991, None, None, 82.7646720459927, None]"
Cn1ccc(CON)n1,"[None, None, None, None, None, 46.6509015869993, 55.6550282280234, None, None, 93.1951266440183, None, None, 117.663585081021, 119.369154542996, 85.6731762609974, None, None, None]"
CCCOC1CCNCC1,"[90.1504529760364, 85.2194872540015, 86.0208162470115, 87.1917480410157, None, None, None, None, None, None, 99.982891497038, None, None, 98.3080699760575, None, 92.9315728640417, None, 94.7124434060398, None, None, None, None, 94.6741653570651, None, None, None, None]"
CCO[C@@H]1CCCNC1,"[86.6834657510149, 83.9299562590113, None, None, None, None, None, None, None, 101.215946682028, None, None, 93.1116679470507, None, None, 98.9732295160189, None, 98.4680847710459, None, 90.9630771310179, None, 94.7431913470335, 91.7073028050294, None]"
CCOC1CNC1,"[87.4665969829995, 84.9816613429955, 89.2694303400136, None, None, None, None, 101.310073032004, None, None, 93.613675146996, None, 96.3841273819926, None, None, 92.8744695450075, None, None]"
CCCC[C@H](CO)OC,"[88.9657159839956, 86.5152933389758, None, None, None, 96.425542975995, None, 84.7563856119936, 100.296018488032, None, None, 96.7261197870208, None, 96.2335252220161, None, 98.2766945260297, None, None, 92.7659104880319, None, 103.341947174011, 94.9665845510045, None, None]"
CCCCC(=O)NCCO,"[90.0117734869941, 88.601133254953, 85.8438587089945, 90.3870238689741, None, 99.3453423529712, None, 83.3702182309977, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1=C(C(=O)O)CC1,"[86.4029692280097, 68.0338982710165, 101.784469835913, None, 109.324617979994, None, None, None, None, None, None, None, None, 74.6409405320287, None, 112.849336033049, None, None, 88.7812283380334, None]"
O=C(O)C1=C(CO)CC1,"[None, None, 111.596828069036, None, 105.033083928915, 80.6794596390139, None, None, None, 113.360128359007, 68.4706445350196, None, 107.622813572046, 87.7408184160206, None, 93.1574761040064, None]"
COC(=O)C[C@H](O)CN,"[None, 101.047774270025, None, 94.8417102600344, None, None, None, 88.7203599650087, 98.2377889680209, None, None, 93.3281585520391, None, None, 106.753713607029, 93.0087564710252, None, 99.1859550670169, None]"
C[C@H](O)CCC(C)(C)N,"[None, None, None, 93.2158344410374, 82.8023225860047, 82.0141712819971, None, 90.439107116021, 101.23728198801, None, None, None, 108.518896424031, 96.2435653660264, None, 96.5115117090276, None, None, None, None, None, None, None, 101.27179498303, None]"
CO[C@@H]1CCC[C@@H](C=O)O1,"[85.6123078880084, None, None, None, None, None, None, None, None, None, 95.961186316026, None, None, None, 99.9232781420102, None, 98.2064135179931, None, 98.8477277160504, None, None, 90.1291176700189]"
O=C(O)c1cnon1,"[None, 111.50207420999, 109.087419577987, None, None, None, None, None, 113.608621923022, 120.37442396099]"
CC1=NN(C)[C@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 85.4246826970184, None, None, 88.1380316130165, None, None, None, 100.935450159023, None, None]"
CC(C)(C)OCCN,"[85.0406471889893, None, None, 85.545791933998, 86.4537974569884, 79.2317963760306, 89.1282408150133, 100.107765788008, None, None, None, None, None, None, None, None, 93.4009495960337, None, 91.0810488230054, None, 101.294385307044, None]"
CC[C@H](C)OCCN,"[89.7413171080349, None, None, None, 87.1584900639927, 79.5449233669891, None, 100.06070261302, None, None, 98.441101884007, None, None, 100.396419928028, None, None, 93.7793375230058, None, 90.7045434230286, None, 100.348729244006, None]"
CC1=NC=N/C1=C/NN,"[None, None, None, None, None, None, None, 51.128805811001, None, 86.3282956570199, None, None, 112.709401526009, 105.723343829027, 69.7633130750018, 80.5288574790018, None]"
CCc1nc(C=O)c(C)[nH]1,"[78.5089060079652, 107.954138323959, None, None, 106.52906538499, None, None, 114.288214170018, None, None, 99.4011906540085, None, None, 85.8871568299922, None, 90.9524094780091, 86.2492295230055, None, None, 92.8336814600035]"
COC[C@H](N)C(=O)OC,"[None, 87.1948855860078, None, None, None, None, 102.587053846991, None, 95.8262718810099, None, None, 97.4897982400189, None, None, 103.982006354, None, 98.4172565419958, None, None]"
CO[C@H](C)[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 114.449483983004, 94.0328511590078, None, None, None, 100.274055673016, None, None, None, 102.788484236017, None, None]"
CCN(/C=C(/C)C=O)CC,"[79.2506216459831, None, 94.1771782289644, None, 96.7261197870208, None, None, None, None, 99.8906476739855, None, None, 88.4128805550003, None, 98.4373368300165, 88.5841905120315, None, None, 83.6544798079934, None, None, None, None, None]"
CCN1CCC(C#N)CC1,"[81.3816422100246, 85.1567363539815, None, None, None, None, None, None, None, None, 98.9512667010387, None, None, 90.5031130340377, None, None, None, None, None, 88.7881309370159, None, None, None, None]"
Cc1ccc(CC#N)o1,"[112.151546024991, None, None, None, 101.819610339966, None, None, None, None, 86.0421515529933, None, None, 118.572845622009, 118.410320790991, 76.534135184993, None]"
N#CN1CO1,"[None, None, None, None, None, 105.068224433004, None]"
N#C[C@@H]1NO1,"[None, None, None, None, None, None, 79.8756206100459]"
O=CN1CO1,"[None, 65.7315677500508, None, None, None, None, 103.457408830076, None]"
C=C[C@@H](C)[C@H](C=O)CC,"[None, None, None, None, None, None, None, 87.508012577002, 109.689828218035, None, 104.728742064041, None, 99.7638908560202, None, None, None, 85.9216698250478, 95.9756190230252, None, 98.4881650590308, None, None]"
C/C=C/[C@H](C)CC(C)=O,"[101.486403061023, None, None, None, None, 84.0654982029901, 84.9214204789693, None, 86.8779935409875, None, None, 106.847212448007, 106.781324002995, None, 100.760375148001, None, None, 90.6066520189903, None, 95.1410320529921, None, None]"
CCN1C[C@@H]1CN,"[86.8874061760351, 80.8871651179889, None, None, None, 86.511528285021, None, 101.493933169004, None, None, 93.4241674290108, None, 104.901307039033, None, None, 90.4441271880083, None, 100.398929964022, None]"
COCO[C@H](C)C=O,"[83.6576173529855, 89.1188281800014, 88.8985725209511, None, None, None, None, 95.9837766400046, None, None, 94.4714799500061, None, None, 100.27029061899, None, None, 87.597118854991]"
C[C@H](NCCN)C(=O)O,"[None, None, 86.5548264059473, 78.8013252020117, 88.5339897920155, None, None, 109.985384957003, 100.931685105032, None, None, None, 95.7829737600479, 93.2195994950279, None, 92.8700769820186, None, 102.714438174026, None, None]"
C=C=C(CCC)CCO,"[None, None, None, 76.0685235069914, 89.5022361789965, None, 75.9486692880087, 95.9210257399847, 88.9167702820122, None, 87.5268378470258, None, 96.9689657700141, None, 98.3036774129972, None, None, 88.0702606410092, None, 92.3686972910003, None, 105.502460661014]"
CCC[C@]1(C)CCNC1,"[88.6789443710063, 87.8092168969906, None, None, None, None, None, None, None, 100.125336040035, None, None, 96.2843534510304, None, 97.6560881250271, None, 100.225109971033, None, None, 96.1306137460262, None, 88.4304508070273, None, 90.4027115940415, 89.4526629680146, None]"
C/C=C/CCC=C(C)C,"[101.211554119004, None, 100.585927646014, 59.5142085779821, 99.6095236420176, None, 98.7899968879822, None, 86.4732502360106, None, None, 106.328262505033, 107.150299295027, 84.6340213570171, None, 83.3175074750237, None, 106.317594852024, 87.1271146140362, None, None, None, None, None]"
CC[C@]1(C)CCCC1=O,"[88.1556018650435, None, None, None, None, None, None, None, None, 99.4526463920213, None, None, 95.1730350120183, None, 98.7090482270439, None, None, 96.2987861580297, None, 96.5259444160269, None, 89.6685260640403, None]"
C=COC(C)(C)C=C,"[None, 100.849481426097, 51.6948189290701, 73.5158168951228, None, 95.4936921110648, None, 113.188818402119, None, 107.280821167089, None, None, None, None, None, None, 107.214932722006, 108.690833890096, None]"
CCCCC/N=C/C(C)C,"[89.151458648026, 87.4521642759646, 89.0422720819807, 77.3605645379753, 75.6324047519867, None, None, 76.6703046380059, None, 100.059447595023, None, None, 97.026696598011, None, 97.3059381029124, None, 98.4687122800086, None, 85.1397936110243, None, 95.6329991089985, 82.2858826790245, None, None, None, None, None, None]"
CCN1OCCON1CC,"[86.8955637930145, 61.9131754849891, None, None, None, None, None, None, None, None, 101.384119094032, None, None, 95.0720060630237, None, 101.360901261019, None, None, None, None, None, None, None, None]"
CN1OCCON1C,"[63.2441220740174, None, None, None, None, None, None, None, 97.1898489380272, None, None, 97.5443915230238, None, None, None, None, None, None]"
CCN/C=C(/C)C(=O)CC,"[79.2255212860465, 77.5456796930073, 106.334537595017, None, 106.57989361404, 104.313958615018, None, 84.4765165979868, None, 100.996318532048, None, None, 87.1509599560474, None, None, 108.280443004063, 88.073398186037, None, None, 89.858661291024, None, 100.179301814041, None, None]"
CCCCC1CC(CO)C1,"[89.6597409380269, 87.8688302519828, 87.4044735920137, 88.8646870349653, None, None, 86.9777674720209, None, None, None, 100.568357394022, None, None, 97.0662296650182, None, 97.6378903640017, None, 97.0605820840325, None, 97.0555620120452, None, None, 97.4973283480356, 93.5415116120355, None, 103.668251854043, None, None]"
CC(=O)[C@H](C=O)CCO,"[85.4046024089978, None, None, None, None, None, 87.573901022014, 95.9781290590189, 95.4554140620188, None, None, None, 87.9409937870146, 99.0987313160231, None, 93.5521792650443, None, 103.37269511504]"
C=C(/C(C)=N/O)C(C)C,"[None, 103.886624985991, 94.8799883090091, None, 60.8947283779922, 94.1244674730262, 75.7146084310289, None, 106.672137437021, None, 87.8123544420183, None, None, 81.5065165010303, 84.0648706940273, None, None, None, None, None, None]"
CC/C(C=C(C)C)=N\O,"[77.9993686999676, 92.6899818989739, 108.683303782008, None, 94.9810172579681, None, None, 61.7763785230135, 100.653071109022, None, None, 86.0509366790068, None, 99.5950909350184, 82.3404759620293, None, None, None, None, None, 81.1055382500083]"
Cc1ncc(N(C)C)o1,"[112.723206724046, None, None, None, 105.749699207031, 64.059883773991, None, None, None, 86.6163222880418, None, None, 117.529298155039, None, None, None, None, None, None]"
CNC(=O)C(C)(C)NC,"[99.181562504028, 98.8615329139799, None, 81.8754917929905, 77.5092841710278, None, 78.2522548270068, 82.1754410950179, 91.9677190400139, None, None, 108.672008620001, None, None, None, None, None, None, 94.0987396040198, 93.3049407189907, None, None]"
Cc1cnc(CCN)[nH]1,"[111.134353936027, None, None, None, 111.754960336994, 73.8232963050242, 90.353138383024, None, None, 87.4973449240289, None, None, 115.471696144027, 87.2538714320016, None, 92.2067999690167, None, 99.1093989690318, None, 93.4605629510259]"
C=C/C=C/CCCCO,"[None, 115.112760996041, None, None, 67.7075935910199, 88.2905163000239, 85.2044270380038, 94.8134723549987, 110.210033179042, None, 107.073115688043, 108.129213335016, 105.898418840048, 78.2466072460211, None, 95.147934652046, None, 95.01302021703, None, 91.8917904510273, None, 103.710294957044]"
CCC(CC)ON=O,"[None, 87.2689316479992, None, None, 63.1299154360204, 40.2371320979985, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C/C=C(/O)CC,"[69.145844219027, 99.9747338799873, None, 115.949858001996, None, 110.086413905997, 99.90696290798, None, 100.289743398012, None, None, 77.3429942860196, None, 107.231247956001, None, 102.270161802006, 73.8132561610139, None, None, 101.082287265009, None, None]"
C#CCCCOCOC,"[None, 124.281922504005, 78.904864187, 87.386275831024, 85.3788745400271, 88.7442053070198, 89.0108966319886, 83.7366834869642, 129.887460401013, 87.6968927860245, None, 99.0284503080222, None, 93.6161851830253, None, 95.8030540479972, None, 95.8538822770115, None, None]"
NCc1ccc(CO)o1,"[72.2871542730146, 103.429798434003, None, None, None, 106.61189657303, 79.2449740649973, None, None, 100.881484385016, None, 77.4716336310159, None, 118.202615312016, 118.203870330013, 79.8116146920292, None, 103.644406512032]"
C=CC=C=CCC,"[None, None, None, None, None, 77.9924661010207, 110.380088118041, None, 107.945353198017, None, None, 85.8978244830366, None, 100.535099417035, None, None]"
C/C=C/C=C=CCC,"[102.412606345039, None, None, None, None, None, 77.8512765759848, 82.2294068690244, None, None, 107.113276264013, None, None, None, 85.8394661460413, None, 100.477368589038, None, None]"
Cc1c(N)cccc1NO,"[103.914862890991, None, 104.593827628989, None, None, None, None, 84.1119338689085, 52.4515947829786, None, 88.182584752011, None, None, 90.9310741719917, None, 112.232494686001, 110.662467168005, 112.950364982007, 74.4225674000094, 69.9164252710076]"
COC(=O)OCC=C(C)C,"[92.8845096890178, 102.835547411041, None, 104.313958615054, 78.3721090460253, 98.9117336340672, None, None, None, 98.570368738073, None, None, None, None, 108.234634847035, 87.5462906260124, None, None, None, None, None]"
C=CC[C@@H]1CCO[C@@H]1O,"[None, 99.4915519499587, None, None, None, None, None, None, None, 109.894396152018, None, 105.832530395001, 84.1916275119927, None, None, 97.8750887660092, None, 93.6243428000047, None, None, None]"
CCO/C=N/CC#N,"[90.8363203129099, None, 101.192101339981, None, 73.4223180540022, None, None, 101.576764357009, None, None, 96.5064916370046, None, None, 81.2373151399966, None]"
CO/C=N/CC#N,"[None, 101.062834485987, None, 73.6507313300319, None, None, 98.7278734969607, None, None, 108.159333767012, 81.3126162200205, None]"
COc1cnc[nH]1,"[51.970295379981, 107.428285782002, None, None, None, None, None, 97.8399482620266, None, None, 116.131835612036, 115.054402659046, 82.3134930750261]"
CO/N=C/C(C)=O,"[62.9316225920217, 55.0168515749938, None, 94.0541864649896, None, None, None, None, None, 105.769779495016, 94.7318961850263, None, None]"
CN(N)CCCN,"[62.5400569760472, 60.8790406530319, 61.9928691280019, 78.238449629006, 80.3588025400031, 85.763537557019, 88.7272625640269, None, None, 76.3283122330132, None, 88.4360983880487, None, 96.663996396035, None, 90.1962611330277, None, 95.0519257749674, None]"
CN1CCNC(C)(C)N1,"[78.4059945320111, None, None, None, None, 82.3806365380349, None, None, None, 93.0018538720069, None, None, 92.5519299190014, None, 87.6171991430117, None, 92.1503241590166, None, None, None, None, None, None, 77.0919906860113]"
O=C/C=C/C=C/C(=O)O,"[None, 97.8437133160171, None, 117.716923345994, None, 106.508357588042, None, None, None, 112.221827033028, None, None, 113.391503809035, 113.777421844024]"
O=C(O)/C=C/C=C/CO,"[None, 110.888997917004, 107.917742802015, None, 117.679272805982, None, 98.715323317028, 73.8860472050085, 113.081514362997, 113.354480778022, 108.783705222005, None, 108.014379188021, 71.6351724220199, None, 104.053542379998]"
C#CCO/C=C/C(=O)O,"[None, None, 56.2398666160093, 105.103992445985, None, 114.651541880993, None, None, None, 86.4180294440074, None, 110.012367844006, 112.610882613008, 113.151795371034]"
O=C1C=NC(=O)C=N1,"[None, None, None, None, None, None, None, None, 97.7910025600075, None]"
COCCOCC(C)=O,"[84.7921536250103, 85.2609028480396, 82.6397977550226, 84.8367067640048, 77.7188721770337, 79.0824492340153, 85.9850482339948, None, 95.7290079860414, None, None, 94.4187691940322, None, 94.5474085390284, None, 82.0298590069931, None, 93.8866415620202, None, None]"
CCCCC(CN)CN,"[89.2424474530103, 85.9348475139788, 85.8212683850159, 86.0917247639751, 78.9858128480096, None, None, None, 100.029954672026, None, None, 97.1189404210278, None, 95.8563923130052, None, 95.7961514490146, None, 95.1887227370144, None, None, None, None, None, None, None, None]"
Cc1cc(CO)ccc1N,"[104.106253136043, None, None, 99.6038760610318, 83.3921810460492, None, None, None, 106.554793254032, None, 89.5706346600735, None, None, 110.732748176042, 83.2597766470625, None, 102.913358527059, 111.010734663053, 111.640126190034, 91.0973640570712, None]"
CC1=NC(C)(C)C=N1,"[107.80290865502, None, None, None, None, None, None, None, 92.0172922509958, None, None, None, None, None, None, None, None, 108.143646042016]"
C=C(C#N)C(C)(C)O,"[None, None, None, 91.7229905299898, None, None, 83.0715239470027, 111.402300278992, None, None, None, None, None, None, None, 104.291368291004]"
CCCCCC(=O)CN,"[88.5308522470235, None, 87.9573090210091, 82.8205203469944, None, None, 77.9290876920024, 82.1597533700219, None, None, None, 96.4211504130061, None, 97.2419321850383, None, 97.6623632150113, None, 89.7839877200342, None, 73.4831864270269, None, 100.315471267019, None]"
CC(=O)[C@@H]1O[C@@H]1C=O,"[None, None, None, None, None, None, None, None, 93.4637004960179, None, None, None, None, 88.3287943490342]"
Cc1[nH]c(N)nc1CCN,"[110.599088759023, None, None, 111.028932424008, None, None, None, None, 87.3668230520017, None, 85.0852003280195, None, None, 74.2920455280179, 81.1256185379932, None, 87.0863265289966, None, 91.6941251159913, None, 98.6023716969922, None]"
CCCN(C)C(N)=O,"[88.8841398140232, 79.9647268879993, 86.2235016539991, 86.0967448359981, 89.9176471370178, 96.8033033940043, None, 98.8979284360307, None, None, 96.3176114280178, None, 91.6094114010268, None, 90.1561005570221, None, None, 106.634486897009, None]"
CCN/C=C(/C)C(C)=O,"[79.1765755840273, 77.5168142789731, 106.397916004, None, 106.792619165002, 103.871564769994, 85.9404950950002, None, 100.962433046026, None, None, 87.0574611149981, None, 90.0745243870141, 108.234634847, 87.994959561021, None, None, None, None, None]"
CN/C=C(/C)C(C)=O,"[77.4597109599746, 106.579893614004, None, None, 103.948120867979, None, None, 88.289261282027, None, None, 89.7080591310119, 108.676401183026, 87.8970681570185, None, None, None, None, None]"
NC(=O)c1ccno1,"[None, None, 106.847839957006, None, None, None, None, None, None, None, 121.588026367029, 116.136228175025]"
COC(=O)c1ncon1,"[95.5150274169753, None, None, 106.245431316993, None, None, None, None, None, None, None, None, 118.242148379023]"
N#CCC(=O)CO,"[None, None, 77.6943993259885, None, 85.02621448199, 89.5574569709998, 88.9010825570161, None, 76.8591848469927, None, 106.867920245026]"
CNC[C@H](C)NN,"[None, 83.9983547400526, None, None, None, 69.1019185890665, 93.7649048160779, None, None, 94.1169373650808, 89.4225425360907, None, None, 101.369686387068, None, None, 79.0554663470834, 80.3148769100783, None]"
C[C@H](O)CNC(C)(C)C,"[None, None, None, 85.8639389970509, 81.0954981060336, 82.0662545290082, None, None, 101.08416979204, None, None, None, 105.830020359043, 91.5410129200212, None, 94.6183170560277, 100.06070261302, None, None, None, None, None, None, None, None]"
CC[C@H](C)C(C)(C)OC,"[88.4825340540028, None, None, None, 82.5745368190091, None, 82.9623373810287, 83.9958447039876, 99.1803074860312, None, None, 96.4926864390395, None, None, 99.65093923602, None, None, None, None, None, None, None, None, 94.1269775090198, None, None]"
CCCCC(C)(C)OC,"[89.2480950340317, 86.3916740659312, 87.650457119999, 82.9177842419985, 84.7701908099944, None, 84.5756630200218, 83.7128381450244, 100.089568027018, None, None, 97.0285791250063, None, 96.2328977130177, None, 96.344594315021, None, None, None, None, None, None, None, 94.0378712310308, None, None]"
CC[C@H](C)[C@H](C)OC,"[88.4241757170074, None, None, None, None, None, 84.2217479439879, 99.5423801790088, None, None, 97.4013194710283, None, None, 99.6252113670136, None, None, None, 99.736907969017, None, None, 94.3861387260076, None, None]"
COC(C)(C)CC(C)C,"[81.7129669619728, 82.64481782701, 82.8267954370142, None, 81.4481581639993, 84.1464468639997, 84.9157728980192, None, 93.945627408014, None, None, None, None, None, None, None, None, 95.363170239002, None, 93.1832039730128, None, None, None, None, None, None]"
CC(C)[C@@H]1OCOC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.8557648040424, None, None, None, None, 94.0334786680419, None]"
C=CCCC(=C)C#N,"[None, None, 63.418569576005, 96.5673600099936, None, None, None, 109.382348808027, None, 105.644905204011, 84.835451746008, None, 85.9549278019995, None, 112.241907321013, None]"
C=CCCC(=C)O,"[None, 100.384497256987, 64.5160828169807, None, None, 111.018264770963, 109.611389592984, None, 105.946737032998, 84.7651707380071, None, 87.6272392869863, None, 112.00282639201, None, 83.5377631340027]"
C=CCC/C=C/O,"[None, 99.7224752619821, 60.3751509260199, 101.145665673992, None, 110.728983122016, 109.817840053998, None, 105.744679135008, 84.3623099600254, None, 84.1966475840157, None, 108.312445963017, None, 81.2511203379974]"
C=C(O)CCC(=C)C#N,"[None, 111.812691164991, None, 67.9416544479997, 98.4674572619761, None, None, None, 112.011611518023, None, 84.222375453022, 88.7460878340151, None, 87.0982492000021, None, 112.334778653028, None]"
C=CCC/C=C/C#N,"[None, None, 58.6244008160171, 103.565340377982, None, None, None, 109.516635734009, None, 106.099221720005, 84.0090223930257, None, 81.0791828720035, None, 108.087797741014, 105.600352065016]"
C/C=C/CC[C@H](O)C(C)C,"[101.263637366015, None, 98.8577678599894, 73.9669958660181, None, None, None, 87.5582132970179, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)C1=NOCC1,"[None, None, None, None, None, None, None, None, 118.877187487025, None, None, None, 82.9755150700311, None]"
C=C(O)CCC(=C)O,"[None, 110.790479004003, None, 67.7151236990009, None, None, None, 113.394641354027, None, 82.9981053940098, 85.902844555024, None, None, None, None, None, None]"
CNCC1OCCCO1,"[83.5183103550161, 85.8959419560057, None, None, None, None, None, None, None, 91.4600642590115, None, None, 99.3742077670053, 91.2736940860184, None, 95.6223314560254, None, None, 100.093333081009, None, None, None]"
Cc1[nH]c(=O)ncc1C#N,"[108.78370522204, None, None, None, None, None, None, None, None, None, 91.2410636180294, None, None, None, 103.688332142064]"
CC(C)[C@@H]1CC[C@H](O)O1,"[89.0661174239918, None, None, None, None, None, None, None, None, None, None, None, 95.9800115860141, None, None, None, None, 97.6209476210088, None, 99.585050791008, None, None, 105.004846024022]"
OCc1ccon1,"[86.2385618699968, 104.888756858994, None, None, None, None, None, 103.934943179012, 81.5265967890153, None, None, 117.425131661017]"
CC/C=C/CC[C@H](C)O,"[75.3537907560125, 99.1313617839764, None, 98.4969501850087, 74.9220645639967, None, None, None, 100.285978344022, None, None, 83.486934905024, None, 106.230998610029, 105.678163181034, 82.1559883160314, None, 96.9043323429989, None, None, 100.16361408901, None, None, 103.693979723014]"
CCCO[C@@H]1CCCNC1,"[90.1604931199754, 84.797801205996, 84.0178075190035, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCC[C@H](C)OO,"[None, 99.2901215610036, 75.0143083870135, None, None, None, 44.2444045720113, 109.561816382002, None, 105.115915117026, 84.0466729330019, None, 96.266155690005, None, None, 100.803673268999, None, None, None]"
C/N=C(\N)NC(C)=O,"[85.8281709838915, None, 101.263009857016, None, None, None, None, 87.2080632750102, None, None, None, None, None, None, None, None]"
COCC(=O)CO,"[85.4711183630082, 78.3432436319911, 82.9893202679963, None, 82.9466496560327, 90.5614713709974, 96.2598806000209, None, None, 81.9576954720326, None, 77.8205286350267, None, 106.93694623503]"
CN(N)C(=O)CC#N,"[67.4722777160076, None, 82.1697935139965, None, 79.1979108900092, None, None, 94.6026293310317, None, None, 83.7981793690229, None, 91.9539138420488, None]"
C=C/C(C)=C(\C)C(C)=O,"[None, None, None, None, 95.0801636800388, 87.9284436070106, 71.9614771020521, None, 108.93305236402, None, 90.9756273110219, 85.4943361960209, None, None, 83.144314991033, None, None, 94.1621180130381, None, None]"
CC(C)/C=N/C1CCCC1,"[76.5962585760145, None, None, None, 72.9855717899991, None, None, None, None, None, None, None, None, 82.2551347379951, None, None, None, 95.654334415016, 81.0070193369003, None, None, None, None, None, None, None, None]"
CCCN1CC(=O)CC1=O,"[90.3029376630438, 81.9677356160073, 97.9020716530124, None, None, None, None, None, None, None, 99.6371340380192, None, None, 97.0969776060476, None, 92.2946512290446, None, 79.6948980180385, None, 90.7214861660214, None]"
CNN[C@H](C)C(=O)O,"[None, 65.9424107740178, None, None, None, None, 112.050517075996, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C(=O)/C=C/O,"[101.824630412025, None, None, None, 98.1329949650001, None, 112.254457501017, 83.8126120760222, None, None, 105.285342547027, 107.556297618036, 105.812450107016, 107.945980707015, 84.8122339130309]"
CC/C=C/C(=O)/C=C/O,"[72.4001058929791, 99.5819132459803, None, None, None, 98.0922068799961, None, 112.246927393, 100.705154356034, None, None, 79.1546127690115, None, 105.304167817015, 107.135239079029, 105.824372778021, 107.918370311014, 84.7940361520055]"
CC1(C)OC[C@H](O)O1,"[86.9645897829829, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.4900558739871, None, None, 104.586297520973]"
CC(C)CO/C=C/CO,"[89.145811066969, None, 87.4320839880153, 67.7213987889851, 101.597472153992, None, 102.980501989996, 81.9112598060072, None, None, None, 96.0961007510064, None, None, None, 96.9758683689967, None, 108.594197504019, 113.563441274993, 83.3582955599921, None, 104.832281048994]"
C/C=C1\CCC\C1=C/OC,"[100.378222167003, None, None, None, None, None, None, 98.5791538640151, 50.8495643059927, None, 77.728912321044, None, None, 105.88147609702, 83.5164278280209, None, 96.0126420540387, None, 81.9074947520167, None, 106.655194694028, 95.4209010669989, None, None]"
C=C[C@H](OC)C1=CCCC1,"[None, None, None, 86.9012113740002, None, None, None, None, None, None, 110.493667247003, None, 108.174393983009, None, 95.195625335997, None, None, 112.396902044014, 83.5521958410019, None, 95.0902038240135, None, 85.2671779380237, None]"
Cn1ccc(C(N)=O)n1,"[99.0773960100056, None, None, None, 107.860011974018, None, None, None, None, 93.6601108129858, None, None, 118.261601158045, None, None, None]"
OCNc1ncccn1,"[93.3130983360058, 94.2349090570327, None, None, None, None, None, None, None, None, None, None, None, 105.338053303036, 115.199357238036, None]"
COc1nnccc1N,"[69.8461442629711, 105.624197406992, None, None, None, None, None, 111.140001517012, None, 97.9905504220031, None, None, 107.904565113013, 112.501696047034, 95.5677381730206, None]"
Cc1cc(C(=O)NN)on1,"[110.705765289039, None, None, None, None, None, None, None, None, None, 93.177556392027, None, None, None, None, 89.7570048330667, None]"
COc1cc(N)cnn1,"[81.5466770770359, 105.968699848049, None, None, 109.11502997406, None, None, None, None, 97.9372121570664, None, None, 113.916101333066, 98.9550317550649, None, 107.369927445043]"
O=Cc1ccon1,"[None, 101.194611376011, None, None, None, None, None, 92.3197515890169, None, 118.223323109035]"
C=C(NC(C)=O)C(N)=O,"[None, None, None, None, None, 99.8322893370259, None, None, 108.341311377016, None, None, 96.7424350210153, None, None, 114.940196021013, None]"
CC[C@](O)(C#N)C(N)=O,"[None, None, None, None, None, None, 103.970711192029, None, 100.232640079014, None, None, 98.6431597820319, None, 104.788982928032, 112.912714442031, None]"
CNC(=O)/C=C/NC=O,"[None, None, None, 100.68632908601, None, None, 87.9598190570027, None, 89.3560265820089, None, None, None, 104.614535426008, 108.159333767012, 97.8876389460132, None]"
Cc1cn(C)nc1C(=O)O,"[113.303025040009, None, None, 97.9710976430522, None, None, None, None, None, None, 91.4883021640473, None, None, 118.463659055999, 93.5484142110181, None, None, None]"
CC/C=C/CCN(C)C,"[75.5307482940294, 99.4112307979832, None, 98.9186362329784, 66.0697951010173, 79.3930661889801, 78.8527809399888, None, 100.352494297997, None, None, 83.519565373013, None, 106.593071303007, 106.627584298027, 83.2811119530086, None, 91.6194515450015, None, 91.6351392699976, None, None, None, None, None]"
O=C(O)CCOCCO,"[None, 112.455887889972, 95.3455999870107, 82.9830451780121, 86.1965187670316, 91.2536137980334, None, 97.4339499390172, 113.055158985028, 93.7178416410184, None, 94.5712538810396, None, 95.9316933930291, None, 94.1627455220365, None, None]"
O=C(CO)CCCO,"[None, 83.5810612549291, 91.6727898100095, 87.6441820299792, 84.4991069219654, 87.4879322889813, 96.4901764030102, 78.5998948129852, None, 105.47547777401, 89.1734214630063, None, 96.5767726450055, None, 91.4393564619925, None, 106.233508645987]"
C[C@H](O)CCNN,"[None, None, None, 82.6034022330075, 66.8541813509987, 64.9076484330265, 101.325133248002, None, None, None, 104.800905599001, 98.5433858510341, None, 89.7595148690246, None, 78.1336556260209, 78.9644775420278, None]"
CCN1CCCC1(C)C,"[79.8818956999944, 76.8315744509911, None, None, None, None, 80.0638733100343, None, None, 99.8856276020339, None, None, 89.0523122260267, None, 88.4605712390225, None, 95.4598066250077, None, 96.3653021120401, None, None, None, None, None, None, None]"
COCC[C@H](C)C(C)=O,"[84.3466222350294, 86.7330389620324, 86.7016635120046, None, None, None, 84.6020183980266, None, 95.2891241770106, None, None, 93.382751835044, None, 97.9503898460331, None, None, 99.9389658670419, None, None, 94.7576240540327, None, None]"
CCCCC[C@H](C)COC,"[89.1545961930181, 86.6884858230022, 87.0675012590084, 87.5782935850029, None, None, None, 85.8733516320271, 85.6844714230046, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC1=NOCCC1,"[90.3067027170343, 67.477297787995, 101.735524134, None, None, None, None, None, None, 101.36278378805, None, None, 96.3954225440354, None, 95.4516490080283, None, 98.4335717760617, None, 88.6256061059982, None]"
CNC(=O)[C@H](N)C(C)(C)C,"[None, 98.6268445480374, None, None, None, None, 84.5078920480146, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(O)=C1CC1,"[103.825756613002, None, None, None, None, None, 89.2223671650254, None, None, None, 95.6304890730405, None, None, None]"
COc1cccc(ON)c1,"[70.7434821329883, 101.650182910002, None, None, None, None, 72.9836892630395, 39.3680321330169, None, None, 96.5033540920126, None, None, 111.800768494021, 110.831894598006, 114.066703493043, 83.7737065180491, None, 113.065826638037]"
COC1=CCCCN1C=O,"[54.1038259799805, 101.269284947, None, None, None, None, None, 78.6463304790106, None, None, 97.4220272680117, None, None, 111.195222309016, None, None, 98.5019702570316, None, 92.9001974140139, None, 94.0692466809872]"
CC(=O)[C@H](C)C1(O)CC1,"[85.8231509120111, None, None, None, None, 105.555798926022, None, None, None, 94.4689699140124, None, None, None, 100.06070261302, None, None, 92.9786360390299, None, None, None, None]"
C=CC(=C=O)CC,"[None, None, None, None, 84.7124599819975, None, 109.642765043012, None, 104.281955656028, 89.4865484540361, None, 99.8178566300266, None, None]"
COC1([C@H](C)C(C)=O)CC1,"[71.098024717985, 92.2438230000302, None, None, None, 84.0943636169885, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=C1CC1)C(C)(C)O,"[97.7420568580241, None, None, None, None, None, None, 84.5775455470171, None, 87.2557539590325, None, None, 96.4449957550172, None, None, None, None, None, None, None, None, None, 104.439460415022]"
COC(=O)C=C=O,"[94.6572226140009, None, None, None, None, None, None, None, None, None]"
CC(=C1CC1)[C@H](C)O,"[98.0570663759422, None, None, None, None, None, None, None, 87.0536960610433, None, None, 95.8683149840464, None, None, None, None, 100.491173787039, None, None, 103.583538139043]"
CNC(NC)=C(C)O,"[None, 91.3195022429741, None, None, None, 100.144161310023, 109.633979916998, 90.8313002410296, None, None, 71.2109763380208, None, None, None, None, 82.1566158250298, None, None, None]"
CO[C@H](CO)C1CC1,"[85.9806556709702, None, None, 97.8280255909854, None, None, None, None, 95.8570198220036, None, None, None, 93.1668887390183, None, 104.295760854028, 106.345832757025, None, None, None, None]"
C=C1CC[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, None, 108.19886683409, None, 81.752500029087, None, 94.6634977040564, None, None, 95.7083001890581, None, 95.9593037890664, None, None]"
ONCCCCCCNO,"[64.2989647029938, 70.5652695769746, 84.135779210991, 88.2905163000239, 88.8709621249852, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1C(=O)C=C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 98.2290038420074, None, None, 95.9040829970274, None, None, 114.702997619006, 110.835032143033, None, 100.193107012007, None, None]"
NC[C@@H]1OC[C@H](CO)O1,"[90.9781373470155, None, None, None, None, None, 97.5437640139897, None, None, 98.7291285150288, None, 92.8418390770185, None, None, 92.1948772980111, None, None, 95.2069204980041, None, 104.002714151019]"
COC1=NCC=C1,"[78.3959543880007, 109.127580153993, None, None, None, None, None, None, None, None, 76.3534125929499, None, 114.677897259033, 116.187683913002]"
CC1=C(C)[C@H](C)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 85.4177800980359, None, None, 83.5929839260416, None, None, None, 100.988160915032, None, None, 90.0525615720338]"
CC1=CNC(=O)[C@@H]1C,"[109.076751925014, None, None, None, None, None, None, None, 83.9211711330334, None, None, 115.354351961037, None, None, 101.076639684023, None, None]"
COC1=NC=C(C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 98.1430351090105, None, None, 113.588541635037, 82.5582215850146, None, None, None, 100.979375789019, None, None]"
C[C@@H](N)C(=O)OC(=O)CN,"[None, None, None, None, None, None, None, 84.1778223139918, 83.9142685340152, 101.529073672915, None, None, None, 102.865040334038, None, 77.9529330340135, None, 103.293001472028, None]"
CNC(=O)NC(=O)C(=O)O,"[None, 105.978739992024, None, 111.540979768035, None, None, 89.0303494110108, None, None, 93.2522299630525, None, None, 119.157056500996, 121.36400565406, 116.466925418153]"
COC(C=O)C=O,"[84.9057327539732, 71.1369302759937, 61.658406831026, None, None, None, 96.2115624070359, None, None, 71.7443589880296, None, None]"
COC(C)(C)CN,"[83.124234702941, 86.5265885010186, 85.5043763399956, None, 77.6981643800147, 87.8506324910287, 94.346605659036, None, None, None, None, None, None, None, None, 89.9339623710479, None, 99.5932084080231, None]"
CC[C@H](CN)OC,"[89.7576323420294, None, None, 87.1553525190363, None, 83.4787772880446, 99.0899461900453, None, None, 97.5029759290213, None, None, 89.8831341420336, None, 99.0905736990437, None, 94.032223650045, None, None]"
N#CCN(C#N)CC#N,"[None, None, 67.0443165780537, None, None, None, None, None, 86.3778688680374, None, None, None]"
CCOC[C@H](C)N,"[87.543780589983, 86.4751327629702, 87.6994028220181, None, None, None, None, None, None, 93.7485895820121, None, 95.3066944290019, None, None, 100.776062872997, None, None, 101.842200664016, None]"
Cc1nc(C#N)co1,"[115.479226252008, None, None, None, None, None, None, None, 91.509009960995, None, None, 120.792972464003]"
CC[C@H](N)CCO,"[90.1109199091005, None, None, None, 89.8599163090565, 98.1781756130644, 99.4438612660792, None, None, 97.5004658930633, None, None, 100.30919617707, None, 99.2349007690717, None, 91.7085578230619, None, 105.230121755059]"
CCN1CN(C)C=N1,"[83.1185871220266, 65.3086266839772, None, None, 57.0029175599733, None, None, None, 99.9703413169984, None, None, 91.6037638200054, None, 82.2181117070172, None, 91.313854662024, None, None, 115.808040968033]"
CCN1C(=O)COC1=O,"[87.0166730299941, 112.962915161976, None, None, None, None, None, None, None, None, None, None, 95.4296861930124, None, 89.5505543720172, None]"
CCCCC(=O)ONC,"[89.3855195050058, 87.9171484450034, 85.1843467500188, 94.0774042980023, None, 69.160904434989, 62.543822030002, 75.1718131460082, 99.5474002510318, None, None, 97.0856824440405, None, 98.0087481830285, None, 92.0750230790284, None, 86.3245306030294, 95.5740132630404, None, None]"
C=CC(=C)[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 110.545750493979, 108.073992543013, None, None, 111.721074851008, None, None, 101.201513974993, None, None]"
C=CCC(O)(CO)CC=C,"[None, None, 71.3659710609862, 98.4831449870078, 82.518061009009, 96.3696946749933, None, None, None, None, None, None, None, None, 104.556804598047, 91.2636539420437, None, 103.161852091002, None, None, None, None, None]"
CCOC(=O)C/C(N)=N/O,"[90.7308988009977, None, 102.132737330961, None, None, 99.3384397540243, None, None, None, 101.594334609036, None, None, 96.4255429760307, None, None, None, 92.3799924530432, None, 85.6242305589783]"
C[C@@H]1COCC1=O,"[None, None, None, None, None, None, None, None, None, None, None, 93.9380972999973, None, 80.6838522020028, None]"
CC/C(C=O)=C\O,"[78.8540359579856, None, 101.06157946799, None, None, 114.975336524996, 98.5433858510341, None, None, 89.7124516940365, None, None, 110.238271084042, 83.4342241490144]"
COCC1=NCCN1,"[84.6810845320053, None, 100.806183305028, None, None, None, None, None, 96.1720293400287, None, None, None, None, 84.3014415870364, None, None, None, 93.1951266440183]"
CCOC(C=O)C=O,"[88.6689042270673, 86.5328635910028, 71.6150921340349, 61.6000484940663, None, None, None, 99.9006878180672, None, None, 94.3685684740876, None, 71.6772155250564, None, None]"
CCc1nnc(N)n1C,"[None, 109.417489311974, None, None, None, 113.831387617995, None, 69.3121341040352, None, 99.2223505889963, None, None, None, None, 85.1008880530155, None, 93.7686698700327, None, None]"
COCCc1nnn(C)n1,"[84.4363560220168, None, 78.3984644239944, 113.20136858198, None, None, None, None, None, None, 95.5087523270268, None, None, 94.4426145360077, None, 90.9210340279813, None, 94.8781057820139, None, None]"
CC(=O)CCNCN=O,"[None, None, 83.6168292679814, 73.5327596380444, 81.4983588840153, 51.2323447959536, 30.8740703089889, None, 95.0500432480435, None, None, 91.1168168360221, None, 88.1681520450118, None, 94.8762232550187, 60.5797188600385, None]"
CC1(C)N=CNC1(C)C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.30742589103, 91.9978394720092, None, None, None, None, None, None]"
O=Cc1c[nH]ccc1=O,"[None, 103.868427225037, None, None, None, None, None, None, None, 92.8355639869987, 113.658195134004, 96.2925110679742, 111.803278530014, 114.888740283]"
C[C@@H]1C[C@@H]1CN,"[None, None, None, None, 84.074910838002, None, 97.5205461810126, None, None, None, 107.946608216014, None, None, 88.930575480013, None, 99.4532739010019, None]"
CC[C@@H]1C=CCC[C@@H]1C=O,"[88.2974188990064, None, None, None, None, None, None, None, None, None, 99.9665762630079, None, None, 95.7277529680089, None, None, 107.879464753005, 108.025674349992, 82.9855552140058, None, 96.209679880005, None, None, 86.846618091031]"
NCCNC(CO)CO,"[90.3117227890216, 78.3765016090142, 89.171538936011, 88.3495021460176, 84.8925550650065, None, None, None, 99.7852261620377, None, 91.6822024450214, None, 89.5781647680188, None, 97.1810638120137, 91.8660625820209, None, None, None, None, None, None]"
CN(N)C(C)(C)C,"[64.2092309159707, 64.3403802970319, 61.5442001929933, 87.4182787900145, None, None, 90.6668928830166, None, None, 78.6858635460178, None, 103.838306793042, None, None, None, None, None, None, None, None]"
CCOC[C@H](O)C#N,"[88.3156166599962, None, 87.8794979049915, None, None, None, None, 101.59056955501, None, None, 94.1326250900056, None, 94.7143259329994, None, None, 106.104869301027]"
CCCn1cncn1,"[91.6966351520206, 84.924558023997, 100.169261669996, None, None, None, None, None, 101.037734126014, None, None, 98.9048310350133, None, 93.210186860016, None, 116.845313345019, 116.385349248038]"
C=CNC(=O)[C@H](C)O,"[None, 114.608871269029, 88.3959378120074, None, None, None, None, 111.512741863034, None, 109.628332336048, 95.5332251780364, None, 100.796143161018, None, None, 103.707157412016]"
CC[C@H](C#N)C(=O)NN,"[None, None, None, None, None, None, 85.6129353970069, 84.7350503060118, 100.789868071034, None, None, 98.6161768950287, None, None, 82.5852044720178, 87.8606726350033, None]"
CC1(C)NN1/C=C/C#N,"[None, None, None, None, 88.0526903889823, None, None, None, None, None, None, None, None, None, None, 83.601141543021, 107.310314090015, 107.150299294991]"
CC1(C)CN1/C=C\C#N,"[None, None, None, None, 100.089568026983, None, None, None, None, None, None, None, None, None, None, 102.428294069999, None, 107.319099215993, 109.139502824998]"
COCOCC#N,"[86.4092443180295, 91.7436983270088, 92.028587413003, 75.4052464940252, None, None, 96.4713511330577, None, None, 97.3893968000227, None, 88.1022636000354, None]"
COCOCC(C)(C)CO,"[83.9669792899891, 89.9985957980274, 90.1485704490055, 87.4916973430788, 87.1798253700458, 88.7793458110381, None, 86.5736516760425, 98.045771213935, 96.2372902760423, None, None, 96.689096756043, None, 95.4943196200633, None, None, None, None, None, None, None, 93.2239920580524, None, 106.558558308058]"
C=CC#CC[C@H](C)C=C,"[None, 136.611219335981, None, 123.824468443019, None, None, None, None, 111.141256535009, None, None, 84.9527959289971, None, None, 100.717077027004, None, None, 106.231626119027, 109.302655165014, None]"
C=CCCC#CC(=C)C,"[None, 100.927292542008, None, 122.653536649014, None, 133.606706244004, None, None, 109.218568959013, None, 106.030195730001, 85.3211437120301, None, 84.7080674190086, None, 111.205262453026, None, 89.1690289000174, None, None]"
NCCc1ncccn1,"[87.2927769900104, 72.8845428410045, 100.499958912981, None, None, None, None, None, None, 98.4047063620275, None, 90.9398592980052, None, 88.3846426500002, None, 104.937702561013, 113.862763067915, None]"
CC/N=c1\cccnn1O,"[76.2875241479735, 89.9126270649948, None, None, None, None, None, None, None, None, 100.965570591018, None, None, 83.3206450200158, None, 113.028176097989, 111.564825110046, 111.948233109005, 82.3298083090206]"
CC1(C)NC(=O)CC1=O,"[69.7438602960509, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.0440257920275, None]"
CCOc1cc(N)cnn1,"[89.9327073529797, 82.7119612899831, 105.985015081972, None, None, 108.976350485018, None, None, None, None, 101.369686386997, None, None, 96.0233097069761, None, 113.861508050026, 98.8063121220123, None, 107.335414450023]"
COc1cccn1C,"[None, None, None, None, None, None, 67.8111325759725, None, 97.2651500180154, None, None, 117.992399797012, 117.37932350399, 118.252188522998, 92.9102375580242, None, None]"
COc1nc(C)cnc1N,"[62.7239171130467, 104.496563734021, None, None, 102.683690233032, None, None, None, None, None, 97.587062135023, None, None, 88.3469921100239, None, None, None, None, None]"
CN(CO)c1ncccn1,"[None, 90.2244990380278, 92.6140533099873, None, None, None, None, None, None, None, 91.4305713360503, None, None, None, None, 105.134740387015, 104.515389004009, 115.184924531002, None]"
CCn1ccc(C(N)=O)n1,"[84.841099326958, 99.4281735409761, None, None, None, 107.796633565, 106.251706407012, None, None, None, 101.279325091011, None, None, 91.0904614580173, None, 118.237128306964, 120.70574871301, 116.191448966993, None]"
Cc1nncc(N)c1C,"[None, None, None, None, None, 107.703134724022, None, 103.97008368303, None, 92.7960309200272, None, None, 106.852860029029, 95.7879938320352, None, 89.2255047100174, None, None]"
CN(C)c1nccnc1N,"[67.1917811929668, None, 95.2815940690296, None, None, None, None, None, 103.232760608001, None, 91.5868210770125, None, None, None, None, None, 108.330643724007, 107.879464753005, 89.5411417369696, None]"
CCNc1cncnc1N,"[83.2798569350118, 69.1747096329898, 103.122319023995, None, None, None, None, None, None, None, 100.739667351018, None, None, 90.9837849280369, None, 83.4982300670312, 105.148545585015, 107.39691033201, 89.1972668050174, None]"
CCCNc1ncncn1,"[None, 80.7083250529767, 95.9567937530014, 113.222703887998, None, None, None, None, None, None, 99.2750613450416, None, None, 97.1986340639693, None, 90.5476661730323, None, 106.513377659994, 105.489910481045, None]"
COCCC#CCO,"[84.6610042439847, 87.4766371270099, None, 125.531292922954, None, 119.560544787976, None, 95.6235864739866, None, None, 94.7758218149868, None, 89.0334869560029, None, 82.2174841980188, None, 104.02028440301]"
OC/C=C/O/C=C/CO,"[80.1071714309964, 100.923527488017, None, 77.6611413490011, None, None, None, None, 103.353869845017, 81.6094279770202, None, 111.465678688011, 107.828009015028, None, None, None, None, None]"
COC(=O)C1(O)CCC1,"[None, 99.9201405969111, None, 89.2286422550095, 90.4949554170227, None, None, None, None, 97.5186636540174, None, None, 102.817349650016, None, None, 98.5659761750127, None, None, None]"
CC#COC(C)C,"[115.761605301972, None, 115.46604856297, None, None, None, 89.1069055089959, None, None, 95.5815433710214, None, None, None, None, None, None]"
CC(=O)/C=C/[C@H](C)OO,"[None, None, 95.2583762359812, None, None, None, None, 44.9045440399854, 94.4250442840163, None, None, None, 109.470827577018, None, 101.856005862017, None, None, None]"
C=C(COC)C(C)=O,"[None, None, 74.3253035050052, 87.9002057019035, 95.5194199799999, None, None, 109.23990426503, None, 80.3518999410205, None, None, None, None, None, None, None]"
O=CCOCCOCC=O,"[None, 80.1360368449948, 77.8694743370102, 87.1999056579951, 84.5574652590321, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@@H]1COC(=O)O1,"[89.754494796966, 90.0669942789617, None, None, None, None, None, None, None, 100.068860229999, None, None, 97.4082220700109, None, 98.6419047639994, None, None, 96.1990122269962, None]"
CC(=O)C[C@@H]1O[C@@H]1C,"[86.1431805019879, None, 80.6568693149996, None, None, None, None, None, 95.0588283740213, None, None, 88.7266350550285, None, None, None, 98.0984819700159, None, None]"
CO[C@@H]1C[C@H](C)OC1=O,"[None, None, None, None, None, None, None, None, None, 96.2090523710065, None, None, None, 99.1683848149899, None, None, 102.161602744995, None, None]"
COC(=O)[C@](C)(N)CO,"[None, 100.243935241057, None, None, None, None, None, 99.0058599840436, 98.512010401042, None, None, 101.583666956063, None, None, 101.838435610062, None, 92.9855386380481, None, 106.572363506059]"
C/C=C/COCC=C(C)C,"[101.667753162029, None, 96.7016469360113, 71.4644899740228, 69.6120834059913, 95.7942689220193, None, 97.9610574990419, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@@H]1COCC1=C,"[None, 99.1884651029392, None, None, None, None, None, None, None, 110.445976563017, None, 88.661374119015, None, None, None, 92.7150822590175, None, 78.7693222430212, None, 109.754461645051, None]"
C=C(C)C(C)=C=CCO,"[None, 100.548904615036, None, None, None, None, None, 83.5867088359861, 109.893141134022, None, 90.8005523000358, None, None, 92.4345857360123, None, None, None, 79.4376193280103, None, 103.35637988101]"
C=C(C)C=C=C[C@H](C)O,"[None, 101.411101980999, None, None, None, None, None, None, 111.124941301015, None, 90.3882788870066, None, None, 86.6909958590316, None, None, 101.63888774803, None, None, 104.701759177002]"
C=C(C)[C@H](C)C(N)=O,"[None, 99.6829421950106, None, None, None, 102.406958764017, None, 110.322984799006, None, 89.0749025500053, None, None, None, 100.119688459014, None, None, 114.984121651009, None]"
CCCCOCC#N,"[89.1941292600253, 88.7818558469961, 88.8502543280375, 88.9079851559987, 77.3247965250299, None, None, 99.8674298410442, None, None, 96.9363353020252, None, 98.2271213150479, None, 96.0289572880332, None, 84.9929565050383, None]"
CNC(=O)N(C)C(C)=O,"[None, 98.8728280760227, None, 99.4407237210157, 98.1762930859978, 95.7490882739907, None, None, 92.7056696240056, None, None, None, None, None, None, 97.3103306660083, None, None]"
CN1C(=O)CC[C@@H]1CO,"[95.9605588069562, None, None, None, None, None, None, 96.8936646899902, None, 91.5272077219847, None, None, 93.208304332985, None, 96.7637703269971, None, None, 92.8054435550034, None, None]"
CCOC(=O)CN(C)C=O,"[90.7214861659501, None, 100.565847357993, None, 84.6359038839767, 91.1538398669286, 96.6759190669692, 97.6617357059772, None, 101.473225371985, None, None, 96.3646746029703, None, 83.6783251501115, None, 93.5540617920038, None, None, 93.7580022169883]"
CC(C)(CC(=O)O)C(N)=O,"[78.913021804015, None, 75.8482678480481, None, None, 112.136485809029, 82.9548072730121, 101.808942686993, None, None, None, None, None, None, None, 91.7606410700374, None, 111.941958019021, 116.027041609051, None]"
CC(C)Cn1cncn1,"[89.7482197070175, None, 83.6149467410219, 100.528824326979, None, None, None, None, None, None, None, None, 96.0226821980134, None, None, None, 93.6444230880254, None, 116.819585476012, 116.37468159503]"
CCN1CCC(C(N)=O)=N1,"[79.7105857430346, 73.61872837097, None, None, None, 104.376082005968, 103.872192278992, None, None, None, 100.021797055011, None, None, None, None, 85.6543509910093, None, 79.7400786659958, None, 116.990895433008, None]"
O=CCCn1cccn1,"[None, 85.6060327979886, 77.5325020040049, 99.409975780022, None, None, None, None, None, 89.6101677270093, 91.3207572610066, None, 92.670529120023, None, 119.942070260012, 119.056655061036, 115.289091025024]"
CCOc1ccn[nH]c1=O,"[89.2556251420127, 66.6452208540269, 104.72497701005, None, None, None, None, None, None, None, 101.377844004083, None, None, 95.4491389720346, None, None, 108.385237007083, 100.84634388107]"
Cc1[nH]c(=O)c(C)nc1O,"[108.971957921993, None, None, None, None, 104.191594360006, None, None, 114.548630405039, None, 80.5382701140137, None, None, None, 82.3662038310357, None, None, 79.5662586730423]"
COc1ccc(CO)nn1,"[80.259028609041, 107.834284105012, None, None, None, 99.7789510720179, 87.2074357660118, None, None, None, None, None, None, 112.914596969026, 111.268640862009, 79.0297384780414, None, 104.362276808039]"
C=Cc1nnc(OCC)o1,"[None, 126.672731794033, None, None, None, 115.343684308029, 62.9918634560123, None, None, None, 111.242912993074, None, None, None, None, 101.757486949088, None, None]"
C[C@H](C#N)[C@H](O)CC#N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 107.135866588027, 93.525196378041, None]"
COc1ccnnc1OC,"[70.6160978059889, 102.612154206999, None, None, None, None, None, 103.965691120006, 76.1174692090105, None, 97.7596271100154, None, None, None, 107.983003738029, None, None, None]"
NC(=O)Cc1ccc[nH]1,"[103.956905994028, None, 75.5621237440215, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.2212326760159]"
CC1CC(=O)C(=O)C1,"[87.6548496829166, None, None, None, None, None, None, None, 100.281585780997, None, None, 94.0196734700054, None, None, None, None]"
CCC#CCC=O,"[79.2562692270045, 125.461639423987, None, 115.938562839989, 71.7945597080099, None, 101.858515898011, None, None, 87.5011099780194, None, 80.3493899050269, None, None]"
C=C(CC(=O)O)C(C)=O,"[None, None, 82.0988849970329, None, 110.669369767024, 94.2863647950098, None, None, 108.414102421046, None, 86.8221452400215, None, 114.674759714041, 94.9634470060481, None, None]"
CC(=O)C(=O)CCC(=O)O,"[86.2272667079539, None, 75.6518575309733, None, None, 79.5242155699701, 95.8024265389631, None, 112.959777617019, None, None, None, None, None, None, None, None]"
C=C(COC(C)=O)C(=O)O,"[None, 102.104499425961, 80.6618893869513, 104.549274489995, 95.3920356530005, None, 104.52668416598, None, None, None, None, None, None, None, None, None, None]"
CCO[C@H](C=O)CC,"[87.520562757006, 86.1921262039713, None, None, None, None, 89.9076069929718, 101.410474472001, None, None, 93.6400305250008, None, None, 87.1973956220015, 97.3868867640291, None, 100.127846076029, None, None]"
Cc1nnnn1CC(C)C,"[115.392002501014, None, None, None, None, 100.384497257023, 84.1546044809434, 89.0799226220283, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@H](O)COC(C)=O,"[85.137283574995, 86.2667997749968, None, None, None, 94.4062190139925, 102.265769239053, 95.3681903110607, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)[C@H](C)CO,"[90.457304876975, None, 103.245938297004, None, None, None, None, 98.5044802929896, 101.545388907017, None, None, 98.9079685800054, None, None, 103.187579960008, None, None, 96.8930371810275, None, 105.422139509002]"
CC(C)COC(=O)CO,"[88.9556758399853, None, 87.7558786320182, None, 102.971716863983, None, 91.5723883700133, 92.5381247210006, None, None, None, 95.7421856750082, None, None, None, 97.2249894420098, None, 82.8845262650112, None, 107.512999497003]"
C[C@H](O)C(C)(C)C=O,"[None, None, None, 75.358183319037, None, 79.85365779503, None, 100.005481821017, None, None, None, 103.734767808018, None, None, None, None, None, None, 87.9711142190099]"
C=CC[C@H](O)[C@H](O)CO,"[None, 100.033092217054, None, None, None, None, None, 96.6445436170128, 109.463297469037, None, 105.610392209027, 84.7124599820331, None, None, 103.572870486034, None, 105.907203966026, 91.5278352310188, None, 103.262881040032]"
COC1=C(C(C)=O)CCC1,"[57.228820800045, 103.051410507031, None, 104.723721991982, 85.023076936998, None, None, None, None, None, 95.9831491310418, None, None, 95.2175881510129, None, None, 87.3172498409842, None, None, None, 79.7683165709958, None]"
CO[C@H](OC(C)=O)C(C)=O,"[80.6631444049481, None, None, 96.3320441349814, 95.892787834949, None, None, 88.3469921099526, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C(=O)CC)C(C)(C)O,"[None, 94.5775289709881, None, None, 85.976263108017, 92.0116446700101, 64.0285083239989, None, 87.8663202159891, 107.39691033201, None, 90.9097388660099, None, None, None, None, None, None, None, None, None, None, None]"
C=C(CO)C(=O)CC,"[None, 94.9251689570378, 83.7862566980174, 95.4403538460212, None, None, 84.8128614220293, 107.552532564045, None, 74.3911919500172, None, 105.715813721046, 89.8787415790447, None, 100.511881584022, None, None]"
CCC[C@](O)(C=O)CC,"[89.3585366180026, 88.5113994679656, None, None, None, None, None, 90.3361956399598, 100.160476544018, None, None, 97.292760414017, None, 97.1302355829993, None, 107.375575025993, 89.9019594120217, 96.9262951580148, None, 100.323001375, None, None]"
C#C[C@](O)(CC)CO,"[None, None, None, None, 92.1214587450182, None, 99.4055832169974, 133.634316640042, 109.640882516016, 99.7268678250423, None, 101.255479749035, None, None, 95.7126927520113, None, 105.423394527035]"
CC(C)(C)CNC#N,"[86.6571103730101, None, None, None, 80.7917837500157, None, None, 99.724357789013, None, None, None, None, None, None, None, None, None, None, 91.0358681750124]"
CNc1nc(=O)cnn1N,"[95.705790152993, 108.453635487982, None, None, None, None, None, None, None, None, 93.2227370400556, None, None, 105.432179653013, 108.699619016039, 82.8004400590451, None]"
C/C=C(/C#N)CC,"[103.318729341034, None, None, None, 95.2495911100034, None, 83.7316634150125, None, None, 105.934186853029, None, None, 101.022673910017, None, None]"
COC/C(=N/O)C(=O)OC,"[85.6298781399641, 72.0524659069294, 92.2344103649827, None, 62.8569490209605, 95.639274198947, None, None, None, 96.899312270976, None, None, 81.6226056660939, None, 78.884783899015, 98.7153233169567, None, None]"
NC(=O)CC1CC1,"[101.182061196007, None, None, None, None, None, None, 111.824613836032, None, 91.0590860080252, None, 103.351359809023, None, None, None, None]"
C/C(CCN(C)C)=N/O,"[None, 95.9222807579815, 68.6193641680364, 79.4438944179945, 80.525092425047, None, None, 63.5729367900077, 88.5465399720195, None, None, 85.9517902570431, None, 90.3236454600272, None, 91.9482662610274, None, None, None, None, None, 82.6259925570218]"
CC1CNCCNC1,"[88.3388344929732, None, None, None, None, None, None, None, 99.8686848590053, None, None, 92.3542645840368, None, None, None, None, None, None, None, None, None, None]"
NN[C@@H]1CCCC[C@@H]1O,"[64.5317705420124, None, None, None, None, None, None, None, None, 76.9821766110032, None, 76.1093115919954, None, 98.9217737780062, None, 96.6614863600057, None, 99.4601765000023, None, 99.2894940520052, None, None, None]"
CNN1CCC[C@H](O)C1,"[64.713748151981, 69.1897698490231, None, None, None, None, None, None, None, 91.8353146409915, None, None, 79.3434929779983, 92.657978940019, None, 97.9365846479967, None, 99.2204680620011, None, None, None, 93.2434448370033, None]"
CC[C@@H]1NCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 98.9926822950055, None, None, 97.2413046760042, None, None, 89.5041187060274, 88.5107719590028, None, 94.1313700720087, None, None, 97.014146418007, None]"
C[C@H](CNCCO)C(=O)O,"[None, None, 83.370218230962, 85.005506684971, 81.2636705180014, 97.3373135530115, None, None, 111.249188082986, 100.631735803112, None, None, None, 91.6558470670166, None, 93.3670641099766, 91.3609178369765, None, 92.5506749009689, None, 103.784968527998, None]"
C[C@@H]1C[C@H](O)CN1C,"[None, None, None, None, None, None, None, None, 100.062585140015, None, None, None, 97.1565909610041, None, None, None, 90.1077823640014, None, 91.8767302350297, None, None]"
CC(C)(CN)CC(=O)O,"[86.0007359589552, None, 79.8235373629991, 90.2816023569906, 84.9452658209804, 96.2680382170003, None, 111.325116671973, None, None, None, None, None, None, 93.2371697469835, None, 100.233895097011, None, 94.199141044016, None, 111.200242381003]"
CO[C@@H]1CN[C@H](C)C1,"[None, None, None, None, None, None, None, None, 94.5831765520451, None, None, None, 88.2378055440143, None, 92.7188473130437, None, 100.959923010032, None, None, 96.6163057120127, None]"
C[C@H](N)[C@H](C)CC(=O)O,"[None, None, None, None, None, None, None, 111.778805679005, 100.67817146903, None, None, None, 101.022046401018, None, None, 101.426789706031, None, None, 92.1547167220412, None, 113.850840397017]"
CN(C)[C@@H]1CCOC1,"[79.1213547920241, None, None, None, None, None, None, None, 92.1120461100419, None, None, None, None, None, None, 97.6912286290454, None, 92.0386275570489, None, 92.9227877380282, None]"
CCNC(=O)OC[C@H](C)O,"[None, 99.1457944909399, 104.977863136983, None, 101.127467913002, 96.0333498509508, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CN[C@H](CO)C1,"[None, None, None, None, None, None, 97.3981819260005, None, None, 94.7921370490169, None, None, None, 89.4601930760313, None, 91.9520313150179, None, 92.2990437919978, None, 103.676409471023, 95.8727075469996, None]"
OCC1(O)CCNCC1,"[97.4860331860998, 84.0441628971153, 99.9013153271013, None, None, None, None, None, None, 104.007106714115, 93.8759739090828, None, 104.736272172129, None, None, None, None, 94.5254457241195, None, None, None, None]"
C=CCC[C@H](N)CO,"[None, 98.892908363972, 75.7422188269948, None, None, None, 98.3407004439751, 109.487770320011, None, 105.643022677015, 83.3545305060016, None, 98.073381610008, None, None, 100.588437682007, None, 93.1907340809937, None, 105.060066815989]"
CN(CCN)CCC#N,"[76.0773086330049, 77.4239429469936, 73.3294467220227, 85.4309577870026, 77.5808201970256, 74.5173212590198, None, None, 92.1842096450381, None, None, 90.5501762090259, None, 87.9384837510209, None, None, None, 90.8789909250162, None, 91.0452808100244, None]"
C[C@H](CO)CN(C)C=O,"[None, None, 100.203774665015, None, 101.554801541993, 100.167379143, 98.4298067220355, None, 100.59345775403, None, None, None, 94.2612644350375, None, 107.556297618036, 97.97988276903, None, 92.6793142460365, None, None, 97.6410279090295]"
CCOC(=O)[C@H](CC)ON,"[90.1535905210998, None, 100.188714449089, None, None, None, 91.8001741370803, None, 57.2834140831212, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](C)CCC(=O)O,"[83.6726775690188, None, None, None, 86.0961173269997, 94.9446217360243, None, 111.755587845992, 94.1188198920048, None, None, 94.1928659540318, None, 100.324883902031, None, None, 96.3671846390353, None, 92.8142286810169, None, 112.914596969026]"
COCC(=O)NC(C)C,"[84.3346995639881, 83.3049572950198, 85.9555553110336, None, 101.070364594039, 100.477996098036, None, None, 96.0854330980333, None, None, 88.0621030240298, None, 110.819344418037, None, None, None, None, None, None, None]"
CCOC(=O)CCCON,"[90.0556991169903, 94.9998425279919, 100.993808495983, None, 94.0096333259951, 86.5529438789878, None, 58.3056262440372, 57.9140606280271, 101.42302465204, None, None, 96.055312666038, None, 92.7502227630358, None, 98.9782495880063, None, 95.000470036919, None, 82.249487157152, None]"
CCNC(=O)C[C@H](C)O,"[83.0445410599995, 96.3088263020043, 99.9132379979998, None, 89.9201571730471, None, None, None, 101.075384666026, None, None, 90.9931975630132, None, 106.923141037029, 95.1466796340135, None, None, 99.31584943001, None, None, 104.543626909009]"
CCOC(C)(C)CN,"[86.3427283639835, 84.2901464249223, 86.5435312440115, 85.3575392339739, None, 77.576427634001, 87.8167470050072, None, None, None, 92.7081796599993, None, None, None, None, None, None, None, 89.8341884400145, None, 99.5335950529953, None]"
CCOCC(C)(C)N,"[87.5839411659886, 85.5589696230004, 87.8562800720144, 79.2217562320203, 82.1854812389926, None, 88.2873787550318, 101.302542924023, None, None, 93.7147040960263, None, 94.5536836290483, None, None, None, None, None, None, None, 101.242302060033, None]"
CNCCC[C@H](C)O,"[84.4752615799899, 86.9256842250098, 83.5603534579813, 92.7069246420381, None, None, None, 93.5069986170156, None, None, 94.5028553999982, 91.5328553030061, None, 96.2435653659907, None, 97.1973790460081, None, None, 101.183943723002, None, None, 106.364658027013]"
CCO[C@H](CC)CN,"[86.1808310419998, 84.7971736969976, None, None, 89.8141081520295, None, 87.1980231310356, 101.261127330021, None, None, 92.4258006100345, None, None, 97.5381164330039, None, 99.163992252001, None, None, 90.0274612120259, None, 99.0987313160231, None]"
CC(C)COCCN,"[89.110670563022, None, 84.4576913279986, 87.2275160539968, 86.7393140520166, 80.1027788680431, 88.6318811960181, None, None, None, 96.2197200240153, None, None, None, 94.2342815480343, None, 94.3390755510194, None, 90.7804720120152, None, 100.497448877023, None]"
CC[C@H](O)C(C)(C)N,"[89.0824326579863, None, None, None, 84.0429078790114, None, 88.4906916710178, 100.282213290031, None, None, 97.3429611340329, None, None, 105.366918717035, None, None, None, None, None, None, 100.125336040035, None]"
CC(C)(N)C(C)(C)O,"[82.2174841979831, None, 87.9478963859971, 77.0135520609953, 82.3624387769738, None, 98.8295299549894, None, None, None, None, None, None, 99.0974762979906, None, None, None, None, None, None, None, 105.949874578025]"
CN[C@H](C)CCCO,"[84.0937361079901, None, None, None, 91.6652597019929, 88.4009578839947, 98.9920547860071, 92.8625468740019, None, None, 96.4920589300054, None, 99.4306835770054, None, None, 96.2322702040193, None, 96.920020067995, None, 91.549798045999, None, 105.137250423008]"
CC(C)=C=C1C[C@@H]1CO,"[None, None, None, None, None, None, None, 93.3256485160098, None, None, None, None, None, None, None, 98.9788770970047, None, None, 92.4396058079997, None, 103.232760608001]"
CC(=O)OCCCC#N,"[94.8824983450028, None, 100.727117171014, 94.0353611950014, 89.6904888790206, 83.5183103550161, None, None, 96.5673600099936, None, None, 96.4104827599974, None, 99.62270133102, None, 91.1983930059945, None]"
C#CC[C@H](C)OC(N)=O,"[None, 125.682522592, None, None, None, 100.93419514099, 107.933430527011, None, 131.554124305015, None, None, None, 102.007863040026, None, None, 113.282317243025, None]"
CC[C@H](CC=O)C(=O)O,"[90.4271844449798, None, None, 82.855660850977, None, None, None, 109.714928578008, 99.6616068890288, None, None, 97.8794813290338, None, None, 88.2183527650277, None, 87.9893119800353, 112.476595687027]"
CCNN1CCNCC1,"[82.40636440697, 65.9599810259735, 62.7170145139571, None, None, None, None, None, None, 100.291625925008, None, None, 90.2182239480079, None, 79.8605603940126, 93.2039117699961, None, 91.8409622220129, None, 95.1949978269986, None, None, None, None]"
C=CC(=O)O[C@H](C)OC,"[None, 103.543377563002, None, None, None, None, None, 84.8367067640048, 110.781066369027, None, 110.990654375033, None, 102.84370502802, None, None, 96.7719279440479, None, None]"
CCN(CC)C/C(N)=N/O,"[81.7888955509951, 78.1016526669947, None, None, None, 96.4726061510189, 108.866536410045, None, 67.4333721579988, 99.2574910930503, None, None, 91.1908628980492, None, None, None, None, None, None, 86.7662969390198, None, 91.9093607030186, None, 85.7723226830325]"
CC(C)[C@H](C#N)C(N)=O,"[90.1887310250111, None, None, None, None, None, 106.077258905025, None, None, None, None, 96.5604574110111, None, None, None, None, 116.84092078203, None]"
CC(C)N(C)CCNN,"[80.8457495239865, None, 74.8141330160195, 75.477410029057, 76.2956817650243, 70.6939089220065, 65.803731285047, 67.1051849510427, None, None, None, None, None, None, None, 89.5951075110117, None, None, 88.2252553640459, None, 87.0806789480465, None, 78.243469701029, 80.9737613600199, None]"
CCC[C@H](C#N)C(N)=O,"[89.8643088720098, 90.163003155969, None, None, None, None, 106.026430676011, None, 101.035224090021, None, None, 97.4276748489974, None, 98.7774467080139, None, None, 116.487005705996, None]"
COCn1ccnc1CO,"[88.5446574450243, 82.8682110310523, 80.730915376991, None, None, None, None, 106.094829157052, 84.4991069220367, None, 98.1424076000477, None, None, 94.0698741900213, None, 118.915465536071, 117.840542619038, 80.6079236130519, None, 104.743802280074]"
C[C@H](CNN)CN(C)C,"[None, None, 65.0325227239609, 64.0649038460497, None, 77.3775072810038, 74.5643844340437, None, None, None, None, None, 88.4869266170274, None, 75.4416420160403, 78.1355381530162, None, 89.8454836020216, None, 92.6943744620341, None, None, None, None, None]"
N#CCCNCCC(=O)O,"[None, None, 75.6317772429883, 84.7225001259721, None, 78.4361149640063, 94.4765000219934, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN1CC(=O)NC(=O)C1,"[83.1198421400234, 80.8601822309857, None, None, None, None, None, None, None, None, 99.7507131670178, None, None, 91.6903600620365, None, 78.7793623870315, None, 108.869673955037, None, None]"
CN[C@H](C)C(=O)OCC#N,"[85.8325635469874, None, None, None, None, 100.169261670031, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1n[nH]c(C)c1CO,"[108.524544005017, None, None, None, 111.017637262, None, None, 84.2876363889999, None, 91.6847124810151, None, None, 103.849601955013, 89.4507804410194, None, None, 86.584946838014, None, 104.399927348015]"
C=CCNC(=O)NC(C)C,"[None, 92.7539878170263, 77.538777093989, 96.7587502550098, None, 96.3533794409989, 91.5177950870085, 83.1003893610012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCNC(=O)N(C)C,"[None, 93.5540617919682, None, 93.7259992580334, None, 89.8906642500146, 84.7030473470569, None, 109.827252689045, None, 107.219952794065, 78.1399307160764, None, 101.35462617107, 90.8174950430644, None, None, None, None, None]"
CCNC1=NC[C@H](C)O1,"[None, None, 111.545999840022, None, None, None, None, None, None, 100.474858553009, None, None, 91.5033623800092, None, 98.3651732950203, 87.7546236140214, None, None, 101.534721254008, None, None]"
CNC(=O)CCN(C)N=O,"[97.3322934811312, 100.600987862083, None, 87.2915219721205, 76.4387538170911, 70.0318869270728, 69.272601037135, 43.9613980130838, None, 92.9805185661321, None, None, 106.498944953102, 91.0101403061131, None, 85.794285498084, None, 89.6057751641275, None, None]"
ONc1cccnc1,"[54.2701158649887, 86.2962926979937, None, None, None, None, None, None, 70.5602495050229, None, 111.669619113031, None, None, 105.175528472019]"
C=C[C@H](O)C/C=C/C,"[None, None, None, None, 101.135625529981, None, 101.270539965033, 108.900421896031, None, 106.542243074028, None, 104.293878327033, 84.8975751370295, None, 106.138127278014, 106.311319762005, 86.653972828018, None, None]"
C=C(C)[C@H](O)C/C=C\C,"[None, 97.8537534599918, None, None, None, 99.2154479899781, None, 99.8824900570061, 110.295374403005, None, 88.0972435280124, None, None, None, 103.308061687989, 84.1213465039917, None, 104.586297521008, 105.701381014011, 85.8005605879968, None, None]"
CO/C=C/c1ccco1,"[56.0465938440336, 102.772796511021, None, None, None, None, None, None, None, None, None, None, 109.96028459703, 103.222092955028, 118.41283082702, 118.205752857044, 117.913333663033]"
C#CC#CCCCO,"[None, 162.172170941972, None, None, 75.2973149459767, 87.5180527209766, 94.9439942269902, 126.91808781302, 84.3296794920008, None, 98.9042035260149, None, 92.526202049995, None, None]"
CC(C)=C1C=CC(=O)O1,"[101.960799865002, None, None, None, None, None, None, None, None, 79.3165100910308, None, None, None, None, None, 114.610753796024, 118.336274729035]"
Nc1cc(C=O)ccn1,"[108.344448922044, None, None, 96.4864113490197, None, None, None, None, None, 97.6560881250271, None, 112.863768740048, None, 113.980107251047, 106.364658027048]"
C/C=C/C=C/CC#N,"[102.830527338982, None, 116.506458485018, None, 93.9230370839997, None, None, 81.9382426930104, None, None, 106.897413168023, 108.542741766042, 100.314216249022, 109.715556087042, 74.6490981490438, None]"
CC(C)=C/C=C/CC#N,"[98.5095003650126, None, None, 116.069712221051, None, 94.0786593160348, None, None, 84.1778223140275, None, None, None, None, None, 100.188086940019, None, 109.709280997022, 73.8653394080251, None]"
CCCn1cccc1C=O,"[90.8846385060376, 83.4430092749922, 87.1515874650101, None, None, None, None, 109.978482357984, None, None, 100.363161951041, None, None, 97.5657268290412, None, 92.8518792210289, None, 117.363008270031, 118.06832838607, 117.495412669018, 90.3016826450113]"
Cc1c[nH]c(O)c1C,"[None, None, None, None, 116.479475597979, None, None, None, 88.6469414120157, None, None, 118.481856817024, None, 64.4087787780019, 87.7690563210206, None, None]"
Cc1cn(C)c(O)c1C,"[None, None, None, None, None, None, None, None, None, None, None, None, 118.016872648021, 92.2500980900501, None, None, None, 87.4615769110479, None, None]"
C=CC[C@H](C#N)C(N)=O,"[None, 101.027693982004, None, None, None, None, 106.114281936003, None, 109.84105788701, None, 106.909963348027, 86.6364025760267, None, None, 116.866648651, None]"
Cc1ccc(NN=O)cc1,"[103.661349255025, None, None, None, 82.8544058329802, 36.4689405529884, None, None, None, None, 88.9286929530534, None, None, 111.36151219406, 111.980863576994, 81.5805625630217, None, None]"
CC(=N)c1ccccn1,"[None, None, 102.905200910008, None, None, None, None, None, None, 92.457803569025, None, None, 90.844477930032, 111.842184088023, 111.495799120042, 112.372429193004, 106.142519841038]"
CC(=N)c1ccncc1,"[None, None, 104.302663453011, None, None, None, None, None, None, 93.1003727850435, None, None, 90.8532630560454, 110.844444778045, 106.084789013042, None, None]"
COC(=O)N(C)C(N)=O,"[93.0740174070387, None, None, 103.47184153704, 102.369308224041, None, None, None, None, None, None, 96.3759697650132, None, None, 118.821339186023, None]"
CCCC1=CC(=O)C1,"[90.479895201025, 73.8665944259863, 107.263878424025, None, None, None, None, None, 100.206284701045, None, None, 98.0131407460174, None, 82.4634677260398, None, None, 91.2711840500247, None]"
CCNc1ccnc(=O)[nH]1,"[None, 78.3771291179769, 107.422638200981, None, None, None, None, None, None, None, None, None, None, None, None, 92.9077275220305, 117.04862626104, 102.29902721604, 98.7617589829821]"
CC[C@H](C)C=C=O,"[90.2966625730239, None, None, None, None, None, None, None, None, 97.4659528980078, None, None, 100.711429446018, None, None, None]"
CCCCCC=C=O,"[89.3221410959875, 87.1873554779912, 88.4015853929931, 77.3059712550061, None, None, None, 100.182439359034, None, None, 97.1314906010318, None, 96.8760944379989, None, 97.6698933230279, None, 88.1744271349246, None, 98.9198912510109]"
CCCCC=C=O,"[88.8998275389836, 88.1405416489745, 77.4101377489928, None, None, None, 100.204402174014, None, None, 96.7079220259955, None, 97.7131914439543, None, 88.1430516850038, None, 98.8226273560068]"
C=C=C[C@H](N)CCC(=O)O,"[None, None, None, None, None, 86.9664723099781, 95.3518750769948, None, 112.088795125007, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(N(C)C)N(C)C,"[None, 90.6016319470387, 59.9283645180065, None, None, None, None, None, 109.000823336027, None, 106.19836814204, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](OC)N(C)C,"[None, None, None, 87.9127558820145, None, 81.1902519650084, None, 110.870172647016, None, 108.007476589038, None, 94.5348583590244, None, None, 93.0740174070387, None, None, None, None, None]"
C[C@H](O)COCCC=O,"[None, None, None, 88.6720417720237, 84.4947143590478, 78.4750205220151, 83.4041037170191, None, 101.892401384032, None, None, None, 106.936318726032, 95.6436667620429, None, 93.1712813020428, None, 88.8784922330375, None, None]"
CO[C@H](C)COCCC=O,"[85.7321621069912, None, None, None, 86.0929797820076, 83.355158015, 78.6212301190027, 84.0667532209869, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C#CC#N,"[None, None, None, None, None, None, 94.2418116560152, None, None]"
C[C@@H]1CO[C@H](CCO)O1,"[None, None, None, None, None, 87.7245031820261, 93.9399798270282, None, None, 102.086301665042, None, None, None, 93.5559443190348, None, None, 97.6134175130278, None, None, None, 102.313459923039]"
CCOCCC1OCCO1,"[87.4452616769821, 85.1473237190053, 84.9333431499748, 87.7841165370183, 86.9727474000336, None, None, None, None, None, 101.36278378805, None, None, 93.6463056150206, None, 93.0608397180363, None, 100.237032642038, None, 92.267040833043, None, None, None, None]"
CC(=O)OCCCCC#N,"[94.9195213759807, None, 100.46983848095, 93.7128215689954, 89.0359969919965, 90.933584208021, 83.2528740479729, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCNC[C@H](O)C=C,"[None, 115.925385150987, 70.0557322690126, 86.0929797820076, None, None, None, None, None, 79.6566199690281, None, 93.892289143006, 92.4383507900385, None, None, 104.581904958019, 105.767269459023, 109.554913783019, None]"
CCOc1cnc(CC)o1,"[89.1922467329944, 48.7605868449877, 108.394649642024, None, None, None, None, 76.1482171500399, None, None, 101.632612658046, None, None, 94.6798129379795, None, 116.411704626008, 84.6509641000457, None, 101.003848640029, None, None]"
C=C(C#N)[C@H](C)CC,"[None, None, None, None, None, None, 90.6348899239904, 111.38724006303, None, None, 100.957412974003, None, None, 97.518036145019, None, 100.148553873012, None, None]"
CCc1cc[nH]c1C(=O)O,"[78.025096568974, 109.35473841199, None, None, None, None, 119.617020597976, None, 110.779811350994, None, 100.875209294997, None, None, 86.1293753040227, None, 118.078368530044, 117.617149414996, 97.3354310260163, 112.579507163016]"
Cc1cc(=O)cc(CO)[nH]1,"[105.105247464018, None, None, None, None, None, 101.707913737892, 86.3753588320081, None, None, 91.3615453460106, None, None, 114.679779785993, None, 83.3513929610095, None, 102.984894552985, 92.2337828559843]"
CC1(C)OC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 93.2660351610176, None, None, 99.4821393150182, None]"
C/C(CC/C=N/O)=N\O,"[None, 96.9714758059721, 61.5178448149885, 99.3503624249942, None, 62.6912866449864, None, 63.851550785982, 89.1891091880023, None, None, 84.8178814940167, None, 82.8067151489936, None, 103.815716468992, 82.337965926, 82.9447671290017]"
C[C@@H]1C[C@H](O)[C@](C)(O)C1,"[None, None, None, None, None, None, None, None, None, 100.506861512035, None, None, None, 96.087943134027, None, None, 102.470337173036, 100.770415292047, None, None, 103.825756613038, 95.8563923130408, None]"
CC1(O)CCC(O)CC1,"[86.4450123310106, 97.4810131140054, None, None, None, 97.7916300690059, None, None, None, 100.92854756004, None, None, 104.509113914025, None, None, None, None, 92.5946005310364, None, None, None, None, None]"
C=CC[C@H](O)CCCO,"[None, 102.494182515011, None, None, None, 92.0794156419816, 88.823898949997, 97.5519216310047, 109.692965762992, None, 106.141264823006, 86.6269899410148, None, None, 106.015135514003, 97.0216765260237, None, 98.3243852100163, None, 92.5644800990054, None, 105.894653786022]"
CO[C@@H]1CCC[C@H](O)C1,"[86.4858004160146, None, None, None, None, None, None, None, None, 95.3625427300036, None, None, None, 97.6328702920144, None, 97.2067916810201, None, 98.7291285149932, None, None, 105.707028594997, 100.27656570901, None]"
COC[C@H](C(=O)O)C(C)C,"[86.554826405983, 84.0949911260226, None, None, None, 109.606997029995, None, 87.0549510790044, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CC[C@H](O)[C@@H]1O,"[83.7172307080133, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.1601066690231, None, 94.947131772018, None, None, 102.043631053043, None, 101.922521816028]"
CCC(CO)=C(C)C,"[73.6206108980009, 95.5012222190101, None, 80.000494901016, None, None, None, 99.8517421160124, None, None, 84.6497090820132, None, 81.3960749170238, None, 102.972971882015, 85.882764267039, None, None, None, None, None]"
COCC(C)(C)OC(C)=O,"[83.4147713700279, 86.6050271260346, 83.355158014893, 88.587955566022, None, 92.8192487530399, 98.4454944470316, 93.1681437570151, None, 95.5771508080325, None, None, 94.9810172580394, None, None, None, None, None, None, None, 97.2808377430471, None, None]"
CCO/N=C/C(C)=O,"[None, 64.3579505489875, 55.294210553007, None, 94.1483128150016, 88.2503557240182, None, 101.55417403303, None, None, 95.4008207790496, None, 105.72208881103, 94.7538590000422, None, None]"
CCO/N=C/[C@H](C)O,"[89.1263582879824, None, 54.6961944760187, None, None, None, None, 101.465695264004, None, None, 95.2044104620105, None, 105.536346146999, None, 101.999705423011, None, None, 105.826882814015]"
Cc1cc(O)c(C(=O)O)o1,"[112.841805925032, None, None, 123.92675241001, None, 123.019374396018, None, None, None, None, 86.4148918990509, None, None, 119.992898489026, 89.3384563300176, None]"
Cc1cc(NO)nc(C)n1,"[100.057565068028, None, None, 87.5996288910204, None, None, None, 101.353998661965, None, None, 92.3040638639138, None, None, 114.581260873028, 78.0897299960248, 71.1726982890105, None, None, None]"
C=C(C)CCC(=O)CC,"[None, 98.220846225028, 96.4456232640156, 70.9041244370108, 83.8916782100366, None, 84.4608288729907, 84.5926057630504, 110.532572805048, None, 88.0413952270464, None, None, 86.0465441160179, None, 89.44262282404, None, 89.5794197860156, None, 100.425285342027, None, None]"
COc1ccc(C#N)nc1,"[72.0330131280499, 103.909215310006, None, None, None, None, None, None, None, None, 97.4326949210561, None, None, 113.618662066997, 113.306162585037, 107.592065631017]"
CC(=O)/C(C#N)=C\C(C)C,"[None, None, 89.090590275037, None, None, None, 101.281207618042, 67.6084471689135, None, 94.5059929450616, None, None, None, 78.4436450720587, None, None, None, None, None, None]"
CCCOC(=O)N(C)N,"[90.3719636530122, 87.7646637579961, 91.1469372680174, 98.6895954480216, None, 81.7951706410149, 65.9838263680203, None, 99.8693123680394, None, None, 98.040751142019, None, 95.8896502899925, None, None, None, None, None, None]"
CN(N)Cc1cccnc1,"[63.5352862499957, 62.8387512600065, 52.6047069789844, 93.6682684299652, None, None, None, None, None, None, 90.8281626960018, None, None, 77.622235791028, None, 81.1915069830409, None, 110.991281883996, 111.931917875011, 106.101731755999, 105.939206925017]"
COC/C=C/O,"[85.6286231220029, 70.5715446670301, 97.8129653749877, None, 111.283701078006, 95.2044104620461, None, None, 82.1453206630226, None, 109.002078354024, 108.183179109023, 82.3800090290365]"
OCc1ncn[nH]1,"[86.1274927769918, 107.610890901005, None, None, None, None, None, 103.54024001801, None, None, 116.576111983913, 107.295881383016]"
CCc1cn[nH]c1C(=O)O,"[78.6977862169877, 110.967436541984, None, None, None, None, 116.613762524068, None, 111.707897162005, None, 100.992553478021, None, None, None, None, 116.171368679044, 108.226477230056, 113.729103650932]"
CNC[C@@H]1CCN(C)C1,"[82.2846276610276, None, None, None, None, None, 79.3591807029944, None, None, 91.3533877289955, None, None, 92.7684205240255, 90.4020840850075, None, None, 96.1814419750049, None, 89.7576323420294, None, 90.9950800900084, None, None, 89.4827834000099, None]"
C[C@@H]1C[C@H](N)CCN1C,"[None, None, None, None, None, None, None, None, None, 99.815346594033, None, None, None, 99.133244311043, None, None, 99.5505377960238, None, 99.0855536270207, None, 90.8005523000358, None, 91.8466098030344, None, None]"
CCCOCCCOC,"[None, 85.5809324379806, 87.2224959820094, 86.5240784649893, 86.719233763996, 86.8591682709993, 85.5803049290179, 85.7905204439865, 99.9182580700228, None, None, 97.2431872030352, None, 93.8326757880138, None, 93.3890269250281, None, 99.3616575870013, None, 93.4235399200123, None, 95.1291093820222, None, None]"
NCCNCc1ccoc1,"[87.2946595170056, 74.6710609639884, 84.7231276350062, 72.1578874189843, 102.170387870973, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=CN(C)C=CN1C,"[None, None, None, None, None, None, None, None, None, 76.7650584970163, None, None, 94.5405059400102, None, None, None, 94.1577254500135, 94.4583022610037, 87.1434298479951, None, None]"
CNC1(C)CCCC1,"[81.6527260980892, 78.9958529920556, 79.8636979390403, None, None, None, None, None, 90.1987711690214, None, None, 93.7943977390748, 100.11153084207, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@]1(C)N,"[None, None, None, None, None, None, None, None, 99.4463713020371, None, None, None, 95.2659063440336, None, 95.3380698790297, None, 96.1080234220476, None, 100.874581786034, None, None, 99.1853275580185, None]"
CN[C@@H]1CCC[C@H](O)C1,"[83.9155235520477, None, None, None, None, None, None, None, None, 93.0972352400158, None, None, 94.2901298490359, None, 97.7884925240495, None, 97.0687397010476, None, 98.6218244760144, None, None, None, 99.0573157220207, None]"
CC[C@@H]1C[C@H](C)CN1,"[89.4419953149702, None, None, None, None, None, None, None, 99.6183087679954, None, None, 97.1967515370097, None, None, 96.3182389370162, None, None, 99.9502610290134, None, None, 88.6136834349927, None, 90.5206832859934]"
CC1(C)CN(CCO)C1,"[90.5765315870307, None, None, None, 84.320894366023, 81.6138205400448, 97.5814145540016, None, None, 99.74192804104, None, None, None, None, None, 95.1140491660246, None, 91.8510023660233, None, 92.4157604660242, None, 105.420884491041, None, None]"
CCNC(C)(C)C(C)=O,"[83.9538016009867, 82.5575940759805, 71.6539976920081, 62.4465581349979, None, 74.637802987001, 82.5174334999749, None, 100.753472549019, None, None, 91.8039391909994, None, 94.7808418870098, None, None, None, None, None, None, 93.778082505009, None, None]"
CCC1(CC)CNC1,"[88.3802500870113, 88.2572583229651, None, None, None, None, None, None, 99.3277721010155, None, None, 96.516531781015, None, None, None, None, None, None, 93.7109390420001, None, 92.9748709850037, None, None]"
CC(C)CC1CNC1,"[87.6736749529761, None, 87.1365272490125, 89.9176471370178, None, None, None, None, None, None, None, 94.9101087410044, None, None, None, 96.5918328610032, None, 97.2946429410123, None, None, 92.9303178460092, None, None]"
CC1CC(N(C)C)C1,"[90.4485197509616, None, None, 82.8230303830237, 80.068893381986, None, None, None, 99.4840218420134, None, None, 96.658976324012, None, None, 91.3119721349931, 91.7895064840002, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CNCCO1,"[87.7496035420341, None, None, None, None, None, None, None, None, None, None, None, 95.7647759990225, None, None, None, None, 90.4152617740098, None, 93.5791621520118, 91.5968612210229, None, 95.7936414130209, None]"
CNC(C)(C)CC(=O)OC,"[81.4230578039557, 79.3930661890158, 80.6261213740416, None, 75.2351915550265, 92.8274063700193, None, 100.141023765031, 91.7267555839803, 90.786747102035, None, None, 94.3120926640162, None, None, None, None, None, None, 92.3774824170138, None, 98.147427672035, None, None]"
CCOC(=O)CC[C@H](C)N,"[89.9684753660321, 94.4432420450061, 100.988160915032, None, 93.8314207699813, 86.7393140520166, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(C)(C)CC(N)=O,"[89.6710360999627, 83.2026733279926, 85.4146425530081, None, None, 86.2667997749968, 99.886882619995, None, 97.7552345469908, None, None, 97.452147700007, None, None, None, None, None, None, None, 92.7583803800152, None, 112.197981691017, None]"
COC(=O)[C@H](C)C(C)(C)N,"[None, 98.9067135620085, None, None, None, None, 80.8049614390538, None, 85.6763138060252, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](NC(C)(C)C)C(=O)O,"[None, None, 83.2415788859301, 83.8960707729898, None, None, None, None, 111.681541784001, 101.352116135005, None, None, None, 96.6884692470446, 100.74907998603, None, None, None, None, None, None, None, None, None]"
CC[C@H](NC(C)C)C(=O)O,"[90.5690014790141, None, None, 83.8860306290152, 83.5214478999726, None, None, None, 110.634856772004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C(/C#N)CCC,"[72.2105981749939, 101.141900620001, None, None, None, 95.3732103830123, 75.8670931180006, 90.3041926809693, 100.710174428021, None, None, 79.305842438022, None, 106.074121360033, 84.9986040860241, None, 97.6680107960327, None, 100.305431123008, None, None]"
CNNc1ccccn1,"[65.5621403200148, 61.0152101060091, 84.4765165979868, None, None, None, None, None, None, 93.0520545920228, None, None, 75.4623498130237, 70.9511876120347, 113.006213283009, 109.998562646041, 113.431664385041, 105.806175017032]"
CNc1cnc(C)nc1N,"[68.1029242609492, 103.080275920958, None, None, None, 101.800785069978, None, None, 108.077757597004, None, 92.1860921719977, None, None, None, 104.845458738032, 91.3998233949853, None, None, 88.3250292950081, None]"
CC(C)[C@H](CO)N(C)N,"[84.9885639419781, None, None, None, 95.8727075469996, None, 60.0519837910155, 60.7058481690054, None, None, None, 93.6776810650127, None, None, None, None, 86.8340679109914, None, 96.2573705639916, 89.6220903980149, None, None, 74.2901630010226, None]"
CNCCNC(C)(C)C,"[80.4177883859969, 82.5682617289892, 71.9200615079784, 81.2937909500324, 80.8915576810135, 80.8689673569992, None, None, 91.4142561020202, None, None, 90.8105924440105, 87.2708141750301, None, 87.6303768320141, None, 92.6184458730118, 101.154450800005, None, None, None, None, None, None, None, None]"
CCCN(C)CCNC,"[88.7693056669921, 79.8643254480031, 77.1566241129908, 76.4224385829896, 77.6285108810478, 72.3254323219893, 81.5052614829265, 83.3476279069834, 100.594085263029, None, None, 96.6665064319217, None, 91.9507762970211, None, 92.1139286370372, None, None, 90.3889063960407, None, 85.7497323590182, None, 93.897309215029, 91.4487690970044, None, None]"
CCCC(C)(CN)CN,"[88.6827094250324, 86.6320100130022, 85.5200640649916, 87.0511860250139, 78.8082278009943, None, None, None, 100.077017847014, None, None, 96.9080973970251, None, 96.2065423350129, None, 99.1363818559994, None, None, None, None, None, None, None, None, None, None]"
C=C[C@](C)(O)CN1CC1,"[None, None, None, None, None, 82.9334719670303, None, None, None, 109.568091472022, None, 107.656699058032, 101.170766034035, None, None, 107.710664832039, 97.2155768070335, None, 105.218199084018, None, None, None]"
CC1(C)CC(C(N)=O)C1,"[None, None, None, None, 87.5400155360282, 101.135625530017, None, None, None, 99.8454670260283, None, None, None, None, None, None, None, 91.6947526250254, None, None, None, None]"
CCC1(CC)CC(=O)N1,"[None, 86.7035460389999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.111530842034, None, 108.097837885024]"
C=CCN1CC[C@H](O)C1,"[None, 92.1860921720333, 66.7531524019684, None, None, None, None, None, None, 109.67790554703, None, 107.634736243016, 76.6778347460225, None, 90.058836662018, None, 96.9595531350022, None, None, None, 90.2972900820223, None]"
CC1(C)CCC/C1=N\O,"[72.8801502780156, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8192404650432, None, 96.3709496930258, None, 85.4535481110169, None, None]"
CON1C(=O)CCC1(C)C,"[57.4741768190319, 62.827456098035, None, None, None, None, None, 83.973881889043, None, None, 97.5889446620183, None, None, 93.6136751470317, None, 97.86065605901, None, None, None, None, None, None, None]"
NCC(=O)C1CCCC1,"[82.4477800010437, 77.5287369500144, None, None, None, None, None, None, None, 100.333669028008, None, 73.7260324100201, None, 84.2970490240119, None, None, None, None, None, None, None, None]"
C=C(O)CC(=C)N(C)C,"[None, 111.112391120975, None, None, None, 94.6390248529755, 69.6767168330064, None, 113.375188575005, None, 106.763753751004, 78.8697236830173, None, 110.342437577993, None, 93.5044885809863, None, None, None, None, None]"
CCC[C@@H]1CNC(=O)C1,"[89.0667449329902, 88.4480210590186, None, None, None, None, None, None, None, 99.7218477530194, None, None, 97.0423843230428, None, 98.1888432660375, None, None, 91.8798677800217, None, 108.195101780028, 94.9207763940488, None]"
C[C@@H]1CCCN(C(=O)O)C1,"[None, None, None, None, None, 101.589314537013, None, 109.315205344983, None, None, 100.171144197026, None, None, None, 97.7357817680399, None, 100.440973067023, None, 92.4791388750425, None, None, 96.0898256610222, None]"
CCC/C=C/CC=O,"[89.425052572013, 74.0573571619683, 99.7758135269901, None, 92.6517038499992, 69.4646187909712, None, 100.048152433016, None, None, 97.2042816449907, None, 83.8534001609905, None, 106.120557025987, 107.43958094401, 76.8642049190157, None, 88.3978203390026]"
CN1CCCN(CC#N)C1,"[85.5401443530123, None, None, None, None, 74.9289671629793, None, None, None, None, 92.2444505090287, None, None, 91.3276598600248, None, 98.9010659810228, None, 92.3944251600424, None, 80.6499667160527, None, 88.134266559026, None]"
C#C[C@](C)(O)[C@H](O)CC,"[None, None, None, None, None, None, None, 90.5332334659974, 131.218406990042, 102.953519103029, None, None, 108.503208699035, None, 106.049021000025, 98.9832696600293, None, 101.272422492028, None, None]"
CC[C@@H]1C=C(C(=O)O)C1,"[None, None, None, None, 107.153436839983, None, 111.886737226982, None, None, 100.127846075993, None, None, 97.2149492979995, None, None, 111.458148579994, 112.564446947019, 92.1164386729952, None]"
CO/C=C/C=C/C(C)=O,"[58.0037944150502, 103.726610191039, None, None, None, 98.3978037630093, 83.6205943220076, None, 97.8769712930402, None, None, 109.157073077025, 113.116027358017, 108.383354480052, 110.056293474038, 94.3986889060472, None, None]"
CNC(=O)[C@H](C)N(C)C,"[100.985023369969, 99.1489320359677, None, None, None, None, 78.7316717030092, None, 91.9564238780068, None, None, 110.380715627003, None, None, None, None, None, None, None, None, None, None]"
CN(C)C[C@H](O)CC(N)=O,"[80.8746149379849, None, 80.0406554770216, None, None, None, 88.4561786759623, 101.634495185006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCC(=O)NCCN,"[88.4862991080646, 85.6637636260569, 83.6105541781043, 86.1224727050758, None, 100.341826645095, 102.178545488059, 76.293171729102, None, 101.123075350084, None, None, 94.4131216131178, None, 87.8016867890809, None, 109.840430378083, 90.2885049561159, None, 88.9337130251121, None, 101.631985149083, None]"
CN1CCC/C(=C\O)C1=O,"[95.2721814340177, None, None, None, None, None, 114.044740678027, None, None, None, 91.6250991260229, None, None, 89.6704085910713, None, 98.6400222370398, None, 84.1269940850132, None, None, 80.7315428860251]"
CCC(CC)OCCO,"[None, 84.556837749998, None, None, 86.7970448800135, 87.3655680340049, 84.9452658210161, 97.9321920850077, None, None, None, None, None, 94.3491156950297, None, None, None, None, None, 94.0228110150331, None, 93.9500199710029, None, 106.88862804201]"
C[C@H](O)COCCCN,"[None, None, None, 87.3944334480391, 86.3458659090469, 86.4732502360106, 82.2507421750062, 86.5855743470481, None, None, None, None, 103.788733582024, 95.8187417730289, None, 94.1495678330341, None, 98.8803581840394, None, 90.419026828036, None, 96.3100813200368, None]"
C[C@]1(C(N)=O)CO1,"[None, None, 105.098344865035, None, None, None, None, 99.2236056070289, None, None, None, None, 103.848974446015, None]"
CCC/N=C(\C)[C@H](C)O,"[90.3958089950233, 76.6834823270083, 78.0715322349994, None, 92.0806706599785, None, None, None, 100.20816722804, None, None, 98.7912519060147, None, 84.721872617045, None, 92.5958555490332, None, None, None, 101.165745962012, None, None, 107.207402614025]"
C/C(=N\C(C)C)[C@H](C)O,"[91.6696522649818, None, 76.8880502609912, 75.4435245429999, None, None, None, None, 92.5607150450149, None, None, 85.7415747420031, None, None, None, None, None, None, None, 101.120565314019, None, None, 107.206775105027]"
ONCc1cccc(O)c1,"[64.9013733430423, 59.6742233730418, 96.8145985560115, None, None, None, None, 113.10096714202, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)N(C)CCC#N,"[81.5002414110105, None, 75.8652105910054, 77.0449275109874, 79.0404061310144, 73.4744013010134, None, None, None, None, None, 91.6225890900293, None, None, None, 90.2282640920183, None, None, 89.3026883170009, None, 91.2780866490073, None]"
CCCC1CN(C(N)=O)C1,"[88.9355955519647, None, 90.5156632140774, None, None, 92.206172460054, 99.5066121660277, None, None, None, 99.7067875370217, None, None, 96.9037048340362, None, 97.3454711700266, None, 98.339445426014, None, None, 108.645653242032, None, None, None]"
CC#Cc1ccncc1,"[127.671098613045, None, 137.770855968014, None, None, None, None, None, None, 88.3783675600161, None, None, None, None, None, None]"
N[C@H](O)c1ccccn1,"[None, None, None, None, None, None, None, None, None, 101.799530052017, None, None, None, 112.995545630036, 110.493039738005, 112.785330115032, 106.827132160022]"
COc1cc(N)cc(C)n1,"[78.2622949710528, 104.566844742057, None, None, None, None, None, 100.026817127034, None, None, None, None, None, 115.088915654066, None, None, 113.659450152072, 91.2623989240826, None, None]"
C[C@H](C(N)=O)c1ccc[nH]1,"[None, None, 103.775555893022, None, None, None, None, None, None, None, 101.260499821023, None, None, None, 113.561558748034, None, 117.379951012988, 117.553143497015, 117.854347817039, 92.706297133004]"
CCOc1ccc(N)nc1,"[88.5471674811249, 61.9081554130731, 101.527191146098, None, None, None, 105.885868660116, None, None, None, 101.522171074147, None, None, 94.4444970631456, None, 112.44584774614, 111.806416075113, 92.6937469531071, None, 107.271408532149]"
Cc1cnc(C)c(N)c1,"[103.855249536035, None, None, None, 99.5624604669581, None, None, None, None, 89.8705839620296, None, None, 106.745555990014, 90.3267830050192, None, None, 91.8434722580066, None, 111.114273648006]"
COc1ccnc(C)c1N,"[60.7108682411354, 103.614286080108, None, None, None, None, 100.306686141112, None, None, None, 97.1779262671286, None, None, 111.877952101075, 106.386620842136, 90.6235947621259, None, None, 93.7969077751041, None]"
Cc1cn(O)c(C)cc1=N,"[107.454641160007, None, None, 41.5592935610133, None, 107.740157755, None, None, None, None, 89.7984204270334, None, None, 113.052648949035, 66.1080731500276, 90.0061259060441, None, None, 113.197603528025, 93.218344477031]"
CNCCN(C)C=O,"[83.7272708520236, 84.5129121199662, 75.7026857600233, 97.7753148350115, 92.8681944549877, 96.6589763239763, None, 91.8353146410272, None, None, 94.5982367680428, 89.2600177050016, None, 92.6573514310206, None, 92.5324771400149, None, None, 93.7573747080256]"
COCc1ccnc(C)n1,"[84.1062862879941, 76.1413145510217, 94.7946470850463, None, None, None, None, 101.984017698015, None, None, 95.4227835940298, None, None, 81.8980821170405, None, None, 104.903189566029, 92.3366943320455, None, None]"
COCc1nccc(C)n1,"[84.7996837330269, 74.8555486099863, None, None, None, None, None, 99.9684587899674, None, None, 96.9043323429989, None, None, 82.7791047530276, None, 105.07387201399, None, 92.0925933310197, None, None]"
CCCc1ccnc(C)n1,"[None, 78.9870678660064, 97.7784523800392, None, None, None, None, 101.321995703046, None, None, 99.893785219049, None, None, 97.1019976780349, None, 87.4232988620732, None, None, 104.99355086205, 92.2450780180628, None, None]"
CCCOCCC(C)=O,"[90.3437257479764, 85.9957158869678, 87.5375054999989, 86.4676026549892, 80.7252677960053, 84.4903217959876, 85.7503598679452, None, 100.808693341022, None, None, 97.9849028410173, None, 94.0334786679705, None, 93.4492677890187, None, 91.0860688949927, None, 94.8034322110241, None, None]"
C[C@H](CC#N)NCCN,"[None, None, None, None, None, 84.0535755319845, 75.1824807990169, 87.6730474440133, 100.264015529006, None, None, None, 92.1020059659959, None, 93.458680423995, 87.422043844005, None, 90.274699758008, None, 97.9384671749919, None]"
CCCOC(C)(C)CN,"[None, 84.4645939269812, 84.3855277929311, 87.3724706330232, 85.3500091259929, None, 77.5908603410002, 87.8462399280041, 99.6948648660161, None, None, 98.012513237019, None, 92.7935208839978, None, None, None, None, None, None, None, 89.8034404990208, None, 99.549282778027, None]"
CN1CCCN(CCN)C1,"[83.0708964380043, None, None, None, None, 82.2068165449387, 74.3246759961138, 87.1271146140362, None, None, 91.8553949290122, None, None, 90.9963351080409, None, 99.8799800210125, None, 92.642291215023, None, 91.3803706160344, None, 87.9045982650351, None, 100.141651273994, None, 89.1828340980182, None]"
CCCCCOCCN,"[89.3767343789567, 87.2701866659604, 88.712829856992, 85.642428319968, 86.5247059739877, 86.795789861981, None, None, 100.169261669996, None, None, 97.1616110330271, None, 97.0430118320055, None, 98.2114335900161, None, 93.6506981780095, None, 94.3754710729988, None, 90.8024348269954, None, 100.51690165601, None]"
CCC(C)(C)CCN,"[88.27169103, 83.2315387419911, 85.7685576289706, None, 83.7140931629855, 79.9810421219938, 85.1310084850108, 99.0610807760112, None, None, 96.6489361800017, None, None, None, None, None, None, None, 96.9432379010077, None, 89.2549976330143, None, 98.2478291119956, None]"
CC(C)OCC(C)(C)N,"[85.6913740219872, None, 85.3826395940176, 88.1706620810054, 78.6576256409821, 82.0668820380067, None, 88.4687288560019, None, None, None, 93.1781839010254, None, None, None, 93.8803664720361, None, None, None, None, None, None, None, 100.995063514015, None]"
CC(C)OC(C)(C)CN,"[84.5386399889726, None, 83.9676067989519, 86.711703656015, 84.1295041210068, None, 76.5529604550168, 87.8587901080438, None, None, None, 93.0658597900237, None, None, None, None, None, None, None, None, None, 91.1914904070119, None, 99.4664515900221, None]"
C=C[C@H](N)CO,"[None, None, None, None, 97.8054352670067, 109.325872998027, None, 106.068473779011, None, 100.173026724022, None, 92.2080549870135, None, 104.761372531994]"
CC(C)/C(=N\O)[C@H](C)O,"[74.4482952690157, None, 93.7874951400209, None, 62.0907605320045, None, None, None, None, None, None, 85.7698126470031, None, None, None, 82.9792801240216, None, 100.36127942401, None, None, 104.391769731036]"
C[C@H](N)Cc1ccc[nH]1,"[None, None, None, 113.018135954015, None, None, None, None, None, 101.099230008002, None, None, None, 99.4915519500301, None, 85.8827642670033, None, 117.302139897007, 117.365518306025, 117.536200754022, 94.8103348100067]"
CCCc1noc(CC)n1,"[89.5060012330227, 79.9132711499865, 110.439701473033, None, None, None, 111.760607918015, 81.4669834340588, None, None, 99.5674805390524, None, None, 97.0844274260436, None, 89.0849426940513, None, 88.0947334920545, None, 100.469838481021, None, None]"
CCC[C@@H]1CNCCN1,"[88.8132312970239, 88.304321497989, None, None, None, None, None, None, None, 99.0290778170206, None, None, 94.7977846300027, None, 97.2249894420098, None, None, 89.9138820830273, None, 92.3649322370098, 89.9170196280194, None, 90.7007783690024, None, 91.9043406309956]"
CCCNCC(C)(C)N,"[89.427562607971, 80.7378179759736, 81.9169073869929, 85.3073385140293, 74.1257556430097, 81.8422338160031, None, 88.3244017860096, None, None, None, 97.2607574550265, None, None, None, 92.1490691410198, 90.2740722490096, None, None, None, None, None, None, None, 98.9788770970404, None]"
CCC[C@@H]1NC1(C)C,"[89.0818051490236, 84.9703661809884, None, None, None, 94.6948731539771, None, None, 99.9119829800387, None, None, 97.1923589740208, None, 95.5827983890182, None, None, 93.7385494380374, None, None, None, None, None, None]"
CC(C)N(C)CCCN,"[80.530740005997, None, 75.2439766810044, 76.1864951989789, 77.1785869280067, 78.4041120049801, 80.5307400060327, 86.8817585950137, None, None, None, 90.6417925230086, None, None, None, 89.4482704050257, None, None, 91.7713087230105, None, 96.8001658490122, None, 90.7196036390262, None, 98.4705948070038, None]"
C=CCc1ccc[nH]c1=O,"[None, 85.3349489099953, 93.0332293219634, None, None, None, None, None, None, None, 109.545501147972, None, 105.849473138029, 76.2404609729853, None, 110.051273402015, 114.815949239006, 111.924387766994, 96.2077973530097]"
C[C@@H]1CC(=O)c2cccn21,"[None, None, None, None, None, None, None, None, None, None, None, 101.153823291007, None, None, None, 92.8525067299916, None, 118.51574230301, 117.228721344014, 117.774026664992]"
N#CCCCn1cccc1,"[None, None, 85.4704908540098, 85.6003852170385, 84.4288259140002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(CC)C(C#N)C#N,"[84.0529480230218, 82.7841248249793, None, None, 64.9258461939805, None, None, None, None, 99.1658747789963, None, None, 92.4132504299949, None, None, None, None, None, None, 68.7247856799843]"
CCN(N)c1ccccn1,"[81.6979067460108, 58.6777390809538, 62.589002677995, 82.9378645300192, None, None, None, None, None, None, 100.641148438017, None, None, 90.451657296025, None, 79.9697469600223, None, 110.233878521017, 110.022407988016, 113.623682138984, 105.410216838033]"
CNNCc1cccnc1,"[62.2840333039802, 62.2168898410071, 51.5291565529533, 92.3636772189773, None, None, None, None, None, None, 88.8308015489082, None, None, 73.6224934250318, 73.4631061390419, 76.379767971026, None, 110.948611272032, 111.970195924021, 106.106124319023, 105.865788372024]"
Cc1ccc(N(C)C)nn1,"[102.074378994037, None, None, None, 97.9949429850633, 76.9627238320166, None, None, None, None, 90.1284901610562, None, None, 109.946479398994, 108.633103062028, None, None, None, None, None, None]"
CN(C)c1cnccc1N,"[67.2915551240002, None, 96.9903010759246, None, None, None, None, None, 106.844074903015, None, 91.6138039640158, None, None, None, None, None, 104.26062035001, 106.044628437, 112.48726334, None, None]"
CCc1cnc(NC)nc1,"[77.8782594630237, 104.349726627963, None, None, None, 108.97321293999, 88.6187035070157, None, None, None, None, None, None, 86.4650926190312, None, 104.26062035001, 101.029576508999, 91.035240666014, None, None, None]"
Cc1cc(N)nc(C)c1N,"[103.788106073026, None, None, 104.97723562802, None, None, 99.4821393149825, None, 105.159213238024, None, 90.836947822051, None, None, 112.114522994049, 89.4074823200217, None, 89.2399374170167, None, None, 84.8316866920175, None]"
CNNCc1ccccn1,"[65.5778280449752, 65.2339531129874, 55.6939337859609, 91.0352406659784, None, None, None, None, None, None, 92.1384014880111, None, None, 76.8685974820403, 75.7911645290496, 75.2897848380314, None, 112.101972814009, 110.361262847981, 112.588292288994, 105.868925916909]"
CCc1cc(N)nc(C)n1,"[81.3954474079897, 98.0576938849762, None, None, 109.178408383007, None, None, 100.789240561964, None, None, 100.645541001006, None, None, 87.8857729950113, None, 113.658822643002, 101.877968676962, None, 92.8324264420066, None, None]"
CN(C)c1cc(N)ccn1,"[77.4339830910039, None, 96.7713004349781, None, None, 107.398165350007, None, None, None, None, 89.739434581004, None, None, None, None, None, 111.246678047028, 98.0802842089905, None, 114.121296776012, 104.89628696701]"
Cc1cc(C)c(N)nc1N,"[105.159840747023, None, None, None, None, 107.131474025003, None, None, None, None, 88.0589654790021, None, None, 110.292864367047, None, None, None, 92.556322482026, None, None, None]"
CN(N=O)C(=O)NN,"[None, 47.6988416170288, None, 78.068394690043, None, None, None, 93.0031088900751, None, None, 84.3980779730065, 94.8850083810321, None]"
CCc1coc(C)c1C,"[None, 107.833656595978, None, None, None, 111.761235426978, None, 109.507223099033, None, 99.4971995310158, None, None, None, None, 117.53933829905, 85.5445369160369, None, None, None, None, None]"
CCO/C(C)=C\CO,"[87.6579872280514, None, 96.3201214640115, 98.4787524240546, None, 100.309196176999, 79.1370425170201, 101.579274393038, None, None, 93.7310193300208, None, 88.6519614840387, None, None, 109.90380878703, 79.6277545550297, None, 103.472469046038]"
CCn1cccc(O)c1=O,"[85.3889146840017, 77.7634253159926, None, None, None, None, 120.547616444981, None, None, None, 101.611277351993, None, None, 95.8708250200044, None, 112.912086932997, 114.281311571, 112.935932275044, 86.9551771480066]"
COn1nnnc1C,"[65.9468033370424, 62.3323514970366, None, None, None, None, 117.32096516703, None, 99.5342225620294, None, None, 93.3532589120471, None, None]"
CCCN1C(=O)N=NC1=O,"[None, 86.620714850995, None, None, None, None, None, None, None, None, 99.9082179259055, None, None, 98.3513680970195, None, 92.8612918560051, None]"
C/C(=N/O)C1CCCC1,"[None, None, None, 91.760013561039, None, None, None, None, None, 88.375230015024, None, None, None, 81.864196631019, None, None, None, None, None, None, None, None]"
CNNCc1ccco1,"[65.8689922209892, 65.1159814210355, 50.3312418719815, 102.324755085011, None, None, None, None, None, 91.9438736980385, None, None, 76.6822273090471, 76.5862184320398, 78.2302920120266, None, 118.44357876805, 118.27791639204, 117.777791719018]"
C[C@H](N)[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, None, None, 100.17365423302, None, None, None, 100.085802973028, None, None, 98.6218244760144, None, 97.3730815660282, None, 98.842080135029, None, 95.036238050007, None]"
C[C@]1(O)CCCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 100.151063909006, None, None, None, 98.6701426689994, None, 96.7280023140161, None, 97.1547084340089, None, 97.0844274260079, None, None, 99.4043281990006, None]"
CN[C@@H]1CCO[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 90.4359695709932, None, None, 93.4988410000006, None, 98.9882897320166, None, 94.1276050180182, None, None, 101.386001620991, None, None, 99.1144190410192, None]"
C[C@@H]1CC[C@H](CO)N1C,"[None, None, None, None, None, 98.1631153969954, None, 80.5985109780043, None, 100.033092217018, None, None, None, 96.5064916370403, None, 96.3740872380179, None, None, 92.5506749010403, None, None, 91.4324538630099, None, None]"
CC(=O)C1=C[C@H](C)C1,"[None, None, 96.4362106289681, None, None, None, None, None, 94.252479309024, None, None, 108.199494343017, None, 99.9546535920023, None, None, 91.3879007240154, None]"
CC(C)=CC1CC(=O)C1,"[None, None, None, 100.270918128024, None, None, None, None, None, 87.2795993010079, None, None, None, None, None, 106.659587257017, 83.8753629760064, None, None, None, None]"
O=CC(=O)/C=C/O,"[None, None, None, None, None, 115.263363155982, None, 115.482991305998, None, None]"
CCNCCCCC(N)=O,"[83.7379385049967, 81.8867869549976, 84.3328170369929, 83.3833959200357, 90.8413403850042, None, 89.9816530549988, 102.742676079026, None, 100.432815450043, None, None, 91.5334828120402, None, 91.9595614229989, 91.6420418690158, None, 96.8177361010749, None, 95.5445203400435, None, 91.0954815300403, None, 113.620544594028, None]"
CCC(=O)/C=C\C(C)=O,"[84.1721747330061, None, None, 90.1793183899635, None, 89.546789317991, 47.6549159869613, None, 101.168255998006, None, None, 88.4906916710178, None, 103.191345013999, 103.086551011014, 94.4413595180108, None, None]"
Cc1cc(N)cc(O)c1C,"[101.842200664016, None, None, 105.440337270028, None, None, 112.08126501699, None, 103.532709910029, None, 90.3738461800074, None, None, 112.381841828016, 91.0597135170236, None, 112.657318279034, 85.2050545470022, 87.5450356080512, None, None]"
Cc1ccncc1CCO,"[103.688332141992, None, None, None, None, None, 103.780575965009, 76.024597877031, 95.715830297039, None, 90.7189761300278, None, None, 111.94446805505, 106.212800849039, 105.103364937023, 89.7858702470295, None, 92.8023060100113, None, 103.658211710033]"
C=CCn1ccc(C)c1,"[None, 92.173541991958, 66.1156032580086, None, None, None, 108.407827330991, None, None, 109.873060846001, None, 106.503965025018, 78.8829013720197, None, 117.468429782015, 117.283942136017, 89.6779386990166, None, None, 117.886978284992]"
Cc1cc(N)c(C)c(O)c1,"[102.563836014014, None, None, 105.808685053025, None, 105.240789408032, None, 112.617785211991, None, None, 89.9189021550146, None, None, 112.482243268012, 91.6765548640357, None, None, None, None, 86.2297767440189, 112.55377929401]"
CCc1ccc(C)[nH]c1=O,"[75.3268078690092, 106.158835074997, None, None, None, 106.042745910005, None, None, None, None, 100.206284701045, None, None, 83.1085469779806, None, 109.49404541003, 114.768258555019, 87.2011606760276, None, None, 95.2351584030042]"
CNCCOC(N)=O,"[None, 84.5348749349821, None, 94.049793902072, 100.429050396017, 106.865410209032, None, 91.6746723369334, None, None, None, 90.2056737680396, None, 98.5496609410182, None, 113.10284966905, None]"
C=C1C(=C)C23CC12C3,"[None, None, None, None, None, None, None, None, None, None, 110.084531379038, None, None, None, None, None, None, None]"
Cc1ccccc1NCO,"[103.414110709007, None, None, None, None, None, None, 77.1421914060272, None, None, 89.8674464170375, None, None, 110.598461250024, 111.866656939033, 110.846954814039, 111.593690524044, None, 92.3021813369899, None, None]"
Cc1c(O)cccc1C=O,"[102.588936373986, None, 112.312188328978, None, None, None, None, 95.9850316579657, None, None, 89.0830601670204, None, None, 86.9878076159956, 111.478228868015, 111.488896520988, 111.576747781016, None]"
C/C=C/[C@H](C)C(=O)CC,"[101.545388907017, None, None, None, None, None, 83.8615577779343, 84.2650460649856, 86.7186062550332, None, None, 106.198368142004, 107.394400296017, None, 100.723979626022, None, None, 89.2976682450493, None, 100.338061591033, None, None]"
CC/C=C/C=C/OCC,"[69.9716460630109, 99.9057078899832, None, 120.627937597028, None, 101.877968676997, 56.9941324339954, 89.7676724860397, 100.296018488032, None, None, 78.0872199600311, None, 107.232502974033, 101.438084868038, None, 108.543996784039, None, None, 101.530328691019, None, None]"
C[C@H](C=O)C1CCCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 87.4665969830352, 92.7910108480399, None, None, None, None, None, None, None, None]"
CC[C@H](O)[C@@H]1CCC=CO1,"[90.3751011980399, None, None, None, None, None, None, None, None, None, 100.051917487042, None, None, 97.7740598170146, None, None, 104.974725592026, None, 98.638767219043, None, 83.1311373020663, None, 111.82147629104, 109.525420859987]"
C=Cc1cnn(C)c1C,"[None, None, None, None, None, None, None, 111.419870531019, None, 109.841685396009, None, None, 114.789593861001, 92.5042392350148, None, None, 88.0859483660053, None, None]"
CC[C@@H]1COC[C@@H]1C,"[88.6601191010181, None, None, None, None, None, None, None, 99.2825914530226, None, None, 96.630738419012, None, None, 92.0091346340164, None, 92.5318496310164, None, None, 99.1928576660351, None, None]"
CC[C@@H](C=O)[C@H](C)C=O,"[88.798798589989, None, None, None, None, None, None, None, 99.2794539080305, None, None, 97.2074191900541, None, None, 87.6561047009848, None, 100.64616851004, None, None, None]"
C=Cc1cn(C)nc1C,"[None, None, None, None, 89.7450821619897, None, None, 109.05604412803, None, 109.534205986036, None, 102.798524380028, 117.327867766013, 92.6560964130238, None, None, 91.4217862100368, None, None]"
CCOC1=CC=CC1,"[89.6722911179595, 54.1201412139749, 107.024169986024, None, None, None, None, None, 101.441849921921, None, None, 95.5018497280086, None, 119.731854745007, 113.326242873022, 115.176139405024, 76.1833576540225, None]"
CCOC1=CCC=C1,"[89.5750272229554, 63.106697602972, 106.690335197975, None, None, None, None, None, 101.419887107013, None, None, 95.411488431987, None, 115.920365079, 76.5642556169882, None, 114.464544199001, 115.053147640906]"
CCOC1C=CC=C1,"[87.4854222529877, 85.5382618259814, 62.7188970410237, None, None, None, None, None, 101.399179310029, None, None, 93.6569732680294, None, 64.8643503120288, None, None, None, None]"
COC1C=CC=C1,"[84.1753122779982, 62.5049164719933, None, None, None, None, None, 95.2922617220027, None, None, 64.952201572021, None, None, None, None]"
CCO[C@]1(C)OCOO1,"[None, None, None, None, None, None, None, None, None, 101.378471513046, None, None, 96.7349049130343, None, 103.158087037047, None, None, 96.0540576480412, None]"
CN(C)CCCCCC#N,"[77.7540126810163, None, 79.8367150520371, 79.6528549150733, 88.1386591219792, 90.3292930410486, 83.1681603329728, None, None, 91.5836835320561, None, None, None, None, None, 90.7453315080326, None, 96.1444189440271, None, 96.4324455750132, None, 95.8338019890265, None, 91.9576788960393, None]"
C[C@@H]1NN1C1CCCCC1,"[None, None, None, 66.8278259730296, None, None, None, None, None, None, None, 92.1371464700142, None, None, None, 77.4477882890404, 90.9285641360337, None, None, None, None, 91.0157878870275, None, None, None, None, None]"
CC1=CC(C)(C)N=C1C,"[107.232502973997, None, None, 65.0067948550258, None, None, None, 102.297144689045, None, 87.6636348090371, None, None, 114.330884782018, None, None, None, None, None, None, 91.1833327900325, None, None]"
CCCc1cc(C)c[nH]1,"[88.8201338959708, 73.8201587599608, 108.392139605995, None, None, 108.460538086965, None, None, None, 99.1006138430184, None, None, 96.4995890379864, None, 84.8166264760198, None, 117.327867766013, 89.6057751640204, None, None, 117.917726226022, 90.49997548901]"
Cc1cc(CO)c(C)n1C,"[109.97848235802, None, None, 105.404569257011, 84.2976765330103, None, 110.338045014968, None, 74.1878790339955, None, 85.4046024089978, None, None, 117.430779242038, 85.4297027690414, None, 103.891017549051, 85.4297027690414, None, None, 91.506499925037, None, None]"
CCc1c[nH]c(CC)c1,"[78.4561952519913, 106.498317443996, None, None, None, 107.949118251972, 75.4065015119864, None, None, 100.011756911001, None, None, 87.2582639950262, None, 117.928393879031, 90.6769330270269, None, None, 99.5191623460317, None, None, 117.132712467006]"
CCOC(=O)/C(C)=C/CO,"[90.1818284260285, 94.4501446439886, None, None, 100.478623606999, 100.696369229949, None, 96.5209243440039, 76.9194257109833, 101.487030570021, None, None, 96.1500665250128, None, 87.5199352480076, None, None, 107.94786323401, None, None, 102.513007784999]"
CCOC(=O)/C(C)=C\C=O,"[None, 94.3503707129552, None, None, None, None, None, 93.524568869007, None, 101.606257280006, None, None, 95.9047105059902, None, 84.8417268359921, None, None, 106.027685694007, 73.8151386880092]"
CCOC(=N)[C@H](O)C#N,"[None, None, None, None, None, None, None, None, 101.554801542029, None, None, 95.5915835150317, None, 99.4112307980188, None, 107.253210771016]"
CCc1cnccc1NC,"[78.1273805360011, None, None, None, None, None, None, 103.645661529993, 80.0023774279756, None, 98.6155493859946, None, None, 87.1842179329991, None, 105.516265859014, 105.640512641022, 111.87167701102, 93.3137258450399, 91.623216598992, None, None]"
CNc1c(C)cncc1C,"[74.7200066660075, 99.5216723820254, None, None, None, None, None, None, None, None, 91.0302205940624, None, None, 95.1592298140175, 90.345608275043, None, None, 105.540111201026, None, None, None, None]"
COCCC1=CC=CC1,"[86.0289738640265, 86.0816846200361, 67.6755906319937, 106.706650432005, None, None, None, None, None, 95.3863880720504, None, None, 93.7956527570359, None, 81.0440423680209, None, 113.945594256027, 113.741026322044, 114.447601456008, 80.7014224540298, None]"
C=COC#CCCCC,"[None, 63.9400295550439, 90.7980422640065, None, 116.541598989001, None, None, 89.4181499729948, 113.551518604023, None, 110.845699796042, 87.9102458460209, None, 98.6720251960303, None, 97.1685136320453, None, 100.085175464029, None, None]"
CCc1oc(C)cc1C,"[73.6657915459582, 109.728733775973, None, None, 111.625065974072, None, None, 109.448864762002, None, 100.735274787993, None, None, 82.4415049110239, None, 85.9335924960177, None, None, 117.854347817003, 89.3359462939883, None, None]"
C#CC[C@@H]1COC(C)(C)O1,"[None, 125.867637746997, None, None, None, None, 86.5178033749695, None, None, None, None, None, None, None, 93.7059189699058, None, None, None, None, None, None, None]"
CC(C)c1ccc(CO)o1,"[73.8176487240028, None, 108.189454199007, None, None, None, 106.643272023023, 79.252504173014, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CC1CCCC1,"[None, None, None, 84.9992315949868, None, None, None, None, None, 100.754727567015, None, None, None, 103.764260731015, 97.5399989600349, None, 91.8152343530422, None, None, None, None, None, None, None, None]"
C=C(CC)OCCCC,"[None, 100.711429445982, 80.1661572770258, 102.213685992006, None, 87.627239287022, 88.517047048987, 89.0083865960306, 118.823849222017, None, 88.0024896690377, None, 100.69009414, None, None, 95.1949978270342, None, 98.2365339500241, None, 96.785733142013, None, 99.7249852980114, None, None]"
CC(C)C[C@H](O)C1CC1,"[86.9388619139765, None, 86.7518642319849, None, None, None, None, None, None, None, None, None, 94.0485388840038, None, None, None, 98.3206201559901, None, None, 104.062327506011, 105.74405162601, None, None, None, None]"
CNC1(CN)CCCCC1,"[82.1610083880187, 83.5164278280209, 73.9312278530014, 88.1380316130165, None, None, None, None, None, None, 89.526081520972, None, None, 94.9107362500385, 92.0041145620291, None, 97.8788538199997, None, None, None, None, None, 98.5948415890112, None, None, None, None, None]"
CC(C)N1CC[C@H](CN)C1,"[81.3803871920277, None, 76.778236185983, None, None, None, None, 87.5958638369942, None, None, None, None, None, 89.7174717660238, None, None, None, 89.7971654090009, None, 95.6028786770032, None, None, 90.6769330270269, None, 98.2760670169956, None, 89.4532904770131, None]"
CCC(C)(CC)CC#N,"[None, 85.3663243599874, 87.3724706329875, None, None, 81.341481634019, None, None, None, None, None, None, None, 99.8291517920338, None, None, None, None, None, None, None, 92.1747970100262, None]"
CN1CCOC12CCCC2,"[76.1162141910137, None, None, None, None, None, None, None, None, None, None, 90.5859442220426, None, None, 92.0831806960435, None, 92.8060710640375, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)C(=O)NCCO,"[90.2885049559732, None, None, None, None, 100.304176105012, 101.542251361953, 81.7543825559752, 97.8706962030203, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)/C=C(\C#N)OC,"[None, None, None, None, None, None, None, None, None, None, 90.3951814860249, None, None, None, 97.0461493770333, None, None]"
C[C@H](CCCCO)N(C)C,"[None, None, 86.2416994149888, 87.8788703959931, 85.4522930929844, 94.83104260699, None, 75.4943527720143, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)CN(CC)CC,"[83.894815754993, 81.6847290569728, None, 75.8482678479768, 71.4701375549729, 77.325424033957, 81.6684138229783, None, None, 100.203774665015, None, None, 88.8527643639954, None, 80.5602329289939, None, 91.0013551800282, None, 99.1765424319693, None, None, None, None, None, None, None]"
NCCOC1CCCCC1,"[88.8201338959708, 79.5800638709717, 86.8064575149541, 87.1923755499785, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CCC[C@@H]1N,"[88.4417459690344, None, None, None, None, None, None, None, None, None, None, None, 95.8990629250401, None, None, None, None, 95.4987121830165, None, 95.1052640400111, None, 96.4387206650331, None, None, 99.2286256790162, None]"
CN[C@H](CC(C)C)C(C)=O,"[84.7275201980308, None, None, 87.1584900640284, 87.8663202160248, None, None, 84.3748601400651, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCC1CCCC1,"[82.3116105479952, 82.40636440697, 80.6794596390139, 83.9638417450327, None, None, None, None, None, 91.2944018830018, None, None, 92.8205037710367, 90.0632292250426, None, 97.2984079950027, None, 93.1079028930245, None, None, None, None, None, None, None, None]"
CCN[C@](C)(CC)C(C)=O,"[83.6902478209744, 81.8654516489802, None, None, None, None, None, 82.3034529309801, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@@H]1CCC[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 90.6091620550197, None, None, 93.5120186890386, None, 98.131739947039, None, 97.2356570950185, None, 97.8380657350314, None, None, 100.467328445028, None, None, 98.2490841300281, None]"
CCN1CCC(CO)CC1,"[81.1275010649885, 82.5651241839972, None, None, None, 85.4623332370304, 95.3750929100076, None, None, None, 99.2894940520409, None, None, 90.512525669014, None, None, None, None, None, 95.7246154230169, 93.7228617130414, None, 102.096341809017, None, None, None, None]"
CNC1(C)CCCCC1,"[81.2768482069681, 80.9938416479693, 80.781116097007, None, None, None, None, None, None, 90.1837109530237, None, None, 93.8891515980139, 100.346219208012, None, None, None, None, None, None, 98.6450423090271, None, None, None, None, None]"
CC(=O)C(C)(C)NC(C)C,"[82.2946678049666, None, 72.8970930210085, 61.1789899549879, None, 70.8815341129608, 80.8852825909937, 82.284627660992, None, 94.0635991000015, None, None, None, None, None, None, None, None, 94.2625194529986, 93.1493184869913, None, None, None, None, None, None]"
CCN(C)C(=O)C(C)(C)C,"[81.8541564870087, None, 83.9945896860264, 84.9929565050027, None, 75.0218384949945, 77.031749821985, None, None, 100.659346199007, None, None, 92.0241948500497, None, 90.6223397440578, None, None, 97.2595024370296, None, None, None, None, None, None, None, None]"
CNC(=O)NCO,"[93.3206284439868, 98.7146958079939, None, None, None, None, None, None, None, None, None, None, None, 106.31947737902]"
CO[C@H](C)C(=O)N(C)C,"[85.4698633450114, None, None, None, None, 90.6104170730165, 90.8181225519915, None, 95.175545048012, None, None, None, 100.159221526021, None, None, None, None, None, None, None, None]"
COc1ccc(C=O)nn1,"[76.7142302680376, 107.878837244006, None, None, None, 97.1340006369898, None, None, None, None, None, None, None, 113.07084671006, 113.314320202052, 93.0809200060213]"
C[C@@H]1OCC(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, 101.17892365105, None, None, None, 80.4497913450231, None, None, 100.00799185701, None, None]"
C=CC(C)(C)CN,"[None, 97.0279516160079, 73.025732365969, None, 64.6980604269849, 87.4377315690011, 108.645025732998, None, 105.678163180998, None, None, None, None, None, None, 90.8494980020193, None, 97.8305356270147, None]"
C=NN=O,"[None, 23.8309092930076, None, None, None]"
N=NC=O,"[None, 43.0238995670252, None, 60.9769320570166, None]"
N=CN=O,"[None, 41.9364264699885, None, 107.537472347994, None]"
O=CC(C=O)C1CCC1,"[None, 70.4447878489934, None, None, 77.9008497870023, None, None, None, None, None, 82.2921577690086, None, 96.6006179870167, None, None, 98.887260783022, None, None, None]"
O=CC(C=O)C1CC1,"[None, 67.2507670389962, None, None, 85.2470976499674, None, None, None, None, 78.7881475130093, None, 105.575251705008, None, None, None, None]"
CO/C=C/C1CCC1,"[None, 100.868306696014, None, None, None, None, None, None, 97.7182115160129, None, None, 108.471833249007, None, None, None, None, 98.9776220790078, None, None, None]"
COC(CC1CCC1)OC,"[None, 87.3291725119898, None, 88.4185281359147, None, None, None, None, None, None, None, None, None, 93.4712306039989, 95.6606095050001, None, 95.2370409299994, None, None, 97.1597285059962, None, None, None, None, None, None]"
C/C(=N\N)C1CC1,"[None, None, 64.2067208800127, 101.012633766006, None, None, None, 86.3201380400048, None, None, 85.7974230430048, None, 93.3294135700003, None, None, None, None]"
NN=C1CCC1,"[63.4148045220145, None, None, None, None, None, 88.603643291018, None, 84.3359545820206, None, None, None, None, None]"
COCC1=C(C)CCOC1,"[84.9571884920216, 70.7033215570184, 95.9072205419839, None, 99.222350589032, None, None, None, None, None, 95.4654542059935, None, None, 80.1410569170178, None, 86.6953884220205, None, None, 85.0375096440329, None, 94.3823736720171, None, 79.6635225680464, None]"
CN(C)N1CCC(=O)CC1,"[64.4501943719687, None, 60.2389814729714, None, None, None, None, None, None, None, 91.5535630999895, None, None, None, None, None, 90.9618221129854, None, 89.9490225870099, None, None, None, None, None]"
CC(C)CNCCCCN,"[88.1468167389943, None, 80.1121915030194, 84.8856524659526, 83.078426546021, 81.4280778759787, 88.8584119449812, 81.9533029090081, 87.6253567600267, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Nc1c[nH][nH]c1=O,"[None, None, None, None, None, None, None, None, None, 105.78923227411, None, 76.3810229891298]"
CC[C@H](C)/N=C/N,"[None, None, None, None, None, 99.9584186459928, 99.8925302010165, None, None, None, None, None, 101.016398820033, None, None, 98.1373875280247, 98.8119597030337, None]"
CCCC[C@@H]1CN=CN1,"[89.4470153870289, None, 88.1650145000197, None, None, None, None, None, None, 100.137886220039, None, None, 97.1528259070136, None, 96.1017483320278, None, 98.017533309042, None, None, 84.3215218750214, None, 109.123815100038, 89.8574062730272]"
CCCCCC/N=C/N,"[89.1000029099776, 87.3228974220057, 87.5230727929996, 88.7234975100008, None, None, None, 100.046269906021, 99.970341317034, None, None, 96.99092858503, None, 97.1923589740208, None, 97.1747887220295, None, 98.6550824530375, None, 85.7076892560173, None, 97.6874635750192, 98.5082453470158, None]"
CCCC[C@H](C)/N=C/N,"[None, 87.1685302079674, None, None, None, None, None, 99.977871425015, 100.015521964991, None, None, 96.980888440984, None, 97.1697686500065, None, 98.5703687380016, None, None, 101.016398819997, None, None, 97.7389193129963, 98.7234809340074, None]"
C=C(C)/C(C)=C/C(C)=O,"[None, 84.4219233149819, 102.996189714992, None, None, 92.482903929033, 75.259036897002, None, 110.591558651042, None, 88.4869266170274, None, None, 85.976263108017, None, None, 106.879215407033, 94.6528300510476, None, None]"
CN(C)OCCOC(N)=O,"[None, None, None, 53.8038766779887, None, 92.6755491920103, 99.8831175660046, 107.476603975023, None, 94.767036689009, None, None, None, None, None, 93.0476620289983, None, 95.9856591669998, None, 113.335027998999, None]"
CCONC(=O)N(C)C,"[88.8546468909907, 57.2269382729784, None, 72.2545238050257, None, 89.4589380580345, 85.7114543100078, None, 101.377844004012, None, None, 94.7080508430152, None, 87.4496542400423, 91.5780359510347, None, None, None, None, None]"
CCN(C=N)CC,"[80.7748410069871, None, 97.1559634520057, None, None, None, 100.170516688028, None, None, 89.8668189080034, None, 102.721340773008, 96.177049412016, None, None, None, None, None]"
CCN(N)[C@H](C)C(=O)O,"[83.0476786049916, 65.9493133730004, 64.1973082450364, None, None, None, None, 112.158448624009, 99.8423294810362, None, None, 91.2623989240112, None, 78.4059945320111, None, None, 100.740922369015, None, None, None]"
OCN1CCNCC1,"[91.9394811350139, 82.5067658470018, None, None, None, None, None, None, 105.67565314504, 94.288247322005, None, 92.6397811790293, None, None, None, 95.0858112610245, None, None, None, None]"
CCC[C@H](OC)OOC,"[88.8433517289835, 88.332559402989, None, None, 82.3203956740443, None, 33.4619174250184, None, 99.9439859390292, None, None, 96.6865867200137, None, 98.2264938060138, None, None, 96.4136203050251, None, None, 96.2887460140194, None, None]"
COCOC[C@H](O)CO,"[None, 88.8057011890073, 89.4275626080067, 87.406983628043, None, None, None, 97.7822174340297, 95.4780043860331, None, None, 96.0176621260261, None, 95.7239879140184, None, None, 105.840688012051, 93.5816721880411, None, 106.250451389051]"
CCC[C@](C)(O)OO,"[89.3221410959875, 89.7588873599906, None, None, None, None, 44.3592387190067, 100.139141238, None, None, 97.2318920409923, None, 98.7241084430058, None, 102.265141730019, None, None, 103.852739500005, None]"
COCC[C@H](O)CO,"[87.7427009429802, 87.5933538010005, 89.5492993539847, None, None, None, 98.6130393500009, 96.2649006720439, None, None, 94.5254457240125, None, 98.5182854910261, None, None, 108.872811500029, 93.6387755070396, None, 107.096961030019]"
COCC[C@H](O)COC,"[87.8920480850311, 86.1638882990069, 88.0125298130123, None, None, None, 86.6433051750093, 86.5529438789878, 95.6329991090341, None, None, 93.6808186100405, None, 99.3403222810195, None, None, 107.273291059037, 96.1663817590429, None, 95.5620905920348, None, None]"
CC[C@H](C)COO,"[89.044782118117, None, None, None, 69.7884134350811, 43.8308761410923, 99.2581186021201, None, None, 97.0179114721046, None, None, 100.043759870098, None, None, 94.6089044211229, None, None]"
CCc1nnnn1C,"[81.585582635009, 113.09845710599, None, None, None, None, 98.2829696160139, None, 99.83856442701, None, None, 88.2101951480126, None, 95.020550325011, None, None]"
CCCn1nnnc1C,"[90.8739708529575, 85.3682068869113, 99.9289257229959, None, None, None, None, 115.368784667965, None, 101.108015134015, None, None, 98.1405250730168, None, 93.331923605994, None, 93.3281585520035, None, None]"
Cc1nnnn1C(C)C,"[114.939568511979, None, None, None, None, 98.4963226760102, 83.9500365469606, None, None, 93.3702016550043, None, None, 93.4630729870195, None, None, None, None, None, None]"
CC(C)c1nnnn1C,"[78.7712047699807, None, 111.506466773015, None, None, None, None, None, None, None, None, None, 88.2622783950238, None, None, None, 94.9665845510045, None, None]"
CCCc1nnnn1C,"[89.2317798000373, 80.1485870249988, 113.634977301027, None, None, None, None, 98.13927005502, None, 99.3993081270133, None, None, 96.210307389039, None, 88.9161427730138, None, 95.0174127800189, None, None]"
CC(=O)OC/C=C/C#N,"[96.4606834799776, None, 102.347345408954, 76.598141102974, 102.064966359025, None, None, None, 97.3134682110361, None, None, 79.3340803430221, None, 110.506844936006, 106.598718884028]"
CCN(CC)[C@H](C)[C@@H](C)O,"[80.916030532023, 76.3929456599927, None, None, None, None, None, None, None, 99.4670790990205, None, None, 90.2477168710048, None, None, None, None, None, None, None, 99.7820886170456, None, None, None, 100.89403456502, None, None, 104.969078011005]"
CCc1ncc(O)cn1,"[80.4861868670025, 101.000083585967, None, None, None, 113.313692693018, None, None, None, 100.944862794035, None, None, None, None, 104.005224187013, 88.0043721959972, None]"
C=C(C)COCOC,"[None, 100.428422886983, 94.3146027000098, 72.9102707100109, 89.0196817579664, 89.2656652860231, 84.4620838909875, 110.562065728009, None, 88.7969160630294, None, None, 81.5604822750011, None, 96.0320948330253, None, 95.7986614850083, None, None]"
CC1=C/C(=C/NO)C(C)=N1,"[107.876327208048, None, None, None, 87.6717924259808, 38.9745839900115, None, 102.666747490004, None, None, None, None, None, 116.639490393039, 102.136502385022, 64.5951489510307, 69.6315361850135, None, None, None]"
COc1cc(C)nc(N)c1,"[None, 103.092826100998, None, None, 99.985401532996, None, None, None, None, None, 97.087564971, None, None, 115.021772191021, 91.5761534240038, None, None, 97.0844274260079, None, 115.136606338017]"
CCCOC(=O)CO,"[90.5539412630521, 88.9569308580178, None, 104.154571329028, None, 91.6200790540356, 92.5293395950228, 100.277193218044, None, None, 98.0037281110412, None, 96.7851056330503, None, 82.8468757250349, None, 107.637873788044]"
C=C(CC)[C@H](C)[C@@H](C)O,"[None, 95.6248414919834, 77.0348873669771, None, None, None, None, None, 109.756971681044, None, 85.3299288380436, None, 100.384497257023, None, None, None, 100.764140202027, None, None, None, 100.963060555025, None, None, 106.052158545017]"
C=C(C)C(C)(C)CC(=O)O,"[None, 96.8221286639925, 89.6635059920174, 73.4066303290418, None, 68.1022967520221, 93.296783102047, None, 110.502452373017, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C(/C)[C@H](C)CO,"[100.014266946959, None, 97.3002905219623, None, None, None, 97.520546180977, 85.4284477510089, None, None, 105.72585386502, 87.6071589990014, None, None, None, 102.532460564022, None, None, 92.9987163270148, None, 104.851106319017]"
CC1=CC(C)(C)C=C1C,"[106.385993332994, None, None, None, None, None, None, None, None, 86.4682301640233, None, None, 114.296371787033, 100.528196818017, None, None, None, None, None, None, None, None, None]"
CC(C)(C)CCCC1CC1,"[86.2165990549809, None, None, 83.6651474610021, 87.3994535199907, None, 96.7386699669535, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCCNO,"[89.2531151059834, 87.639789467026, 88.3833876320034, 88.1813297339785, 84.1684096790156, 70.6518658190056, 64.3083773380057, 100.100863189026, None, None, 97.1095277860159, None, 97.3492362240528, None, 97.8029252310487, None, 97.7709222720225, None, 94.2123187330184, None, 79.7658065350378, 72.1710651080224]"
COCCOCCN=C=O,"[84.6409239558927, 85.6041502708864, 83.5867088358435, 87.234418652908, 87.9221685168838, 81.3960749168811, 95.2740639609416, None, None, 95.639901707874, None, None, 94.7061683158773, None, 95.1360119808621, None, 97.0812898808732, None, 94.0121433619174, None]"
CN[C@H](CO)CC(C)C,"[83.0401484970106, None, None, 97.639772890997, None, 86.3715937779819, 86.1814585509983, None, 91.9074781760234, None, None, 94.3102101370209, None, 91.8547674200138, None, 103.994556534004, 98.187588248005, None, 93.4768781850204, None, None, None, None, None, None]"
CCCNC[C@H](O)CC,"[89.4878034720329, 81.5077715189915, 83.0558362220067, 86.87924855902, None, None, None, 90.3167428610089, 99.2970241600218, None, None, 97.2777001980194, None, 91.1287395070277, None, 93.0445244840418, 92.5011016900227, None, None, 105.089559739022, 98.707793209047, None, 100.285350835023, None, None]"
N#CCCC[C@H](O)CO,"[None, None, 83.7140931630212, 92.1396565060436, None, None, None, 97.3856317460322, 92.2557456710358, None, 99.095593771031, None, 100.008619366044, None, None, 106.481374701039, 94.6045118580269, None, 104.811573252046]"
CCC(=O)CC(=O)C1CC1,"[84.4846742150375, 84.8021937689849, None, 77.7577777349712, 77.8663367919824, None, 96.1262211830016, None, None, None, 100.463563391002, None, None, 89.0410170640195, None, 90.5602163530363, None, 103.024427620028, None, None, None, None]"
CCCCN(C)CCNN,"[89.6773111899825, 87.0135354849663, 80.3117393649792, 77.2413378279909, 76.5642556169882, 77.2614181160116, 72.5067824229952, 65.5784555540093, 67.5325185800339, 100.023679581971, None, None, 97.5330963610166, None, 96.9106074330188, None, 91.7286381110112, None, 92.2833560670018, None, None, 89.0968653650212, None, 87.4120036999947, None, 78.7053163250044, 81.4356079839953, None]"
CCO[C@H](C)N,"[85.6041502709934, 86.6395401209831, None, None, None, 101.190218813022, None, None, 91.8572774560074, None, None, 101.319485667016, None, None, 100.836931246022, None]"
CCO/C(C)=N/NC(C)=O,"[90.2326566549358, None, 98.9926822950055, 104.271288003019, None, 74.9019842760117, 82.0298590070288, 91.2636539420437, None, 101.463185228046, None, None, 96.2027772810224, None, 91.613176455053, None, None, 91.5930961670324, 97.3599038769902, None, None]"
CCOCC1=NCCN1,"[88.4204106630169, 86.0992548719918, None, 100.798025688013, None, None, None, None, None, 101.185198740999, None, None, 94.3779811090282, None, None, None, 84.3905478650255, None, None, None, 93.2679176880129]"
COC(OC)C1=NCCN1,"[None, None, None, None, 99.5461452329993, None, None, None, None, None, None, None, None, 85.4027198820025, None, None, None, 83.8521451429937, None, 89.6208353799824, None, 96.3138463739917]"
COC(=N)N1CCCC1,"[None, 102.912103509026, None, 100.339944118028, None, None, None, None, None, 99.0146451100214, None, None, 100.563337322071, None, None, None, None, None, None, None, None]"
Cc1cc(=O)c(C=O)c[nH]1,"[106.247941353093, None, None, None, None, 104.334666412073, None, None, None, None, 91.035240666121, None, None, 114.700487583119, 92.7495952541088, 113.426016804126, 96.1626167051238]"
Cc1c[nH]cc(C=O)c1=O,"[108.955015178965, None, None, None, None, 104.263757894966, None, None, None, None, 89.3365738030224, None, None, 112.130210718902, 94.8755957459846, 113.773029280999, 92.6705291199873]"
CCOC(=O)C#CCCO,"[90.2859949200152, 95.5137723990141, None, None, 124.59065693201, None, 128.231464150057, 76.5862184320398, 98.2835971250479, 101.633240167045, None, None, 95.9931892750522, None, 88.933085516078, None, 95.8256443720471, None, 104.330901358047]"
CCC[C@@H]1O[C@@H]1CO,"[None, 85.5790499109854, None, None, None, None, 92.3392043680035, None, 99.4131133250141, None, None, 97.7640196730043, None, None, None, None, None, 89.2901381369969, None, 104.31082106999]"
CCCNCCNC(C)C,"[89.2838630470485, 80.527602461005, 81.471375997012, 82.8763686480317, 72.1622799820446, 82.3116105480308, 82.3160031110197, 81.6552361340472, None, 100.095215607933, None, None, 97.1521983980509, None, 90.3964365040217, None, 90.9561745320353, 89.0347419740354, None, 87.9158934270423, None, 92.0819256780466, 89.6239729250458, None, None, None, None, None, None]"
C[C@H](O)CC(=O)NO,"[None, None, None, 91.9815242380148, None, 82.2099540900378, 72.4534441580228, None, None, None, None, None, 95.2270007860248, None, None, None]"
C=CN(C=C)N=O,"[None, 93.1951266439826, None, None, 25.2697874299774, None, None, None, 107.203637559999, None, None, None]"
CC1=C(N)C(=O)O[C@@H]1C,"[None, None, 114.278801535042, None, None, None, None, None, None, 81.9244374950453, None, None, 89.9565526950265, None, None, None, None, None]"
CC(C)=CCCCCC#N,"[97.7207215519709, None, None, 99.0246852540317, 74.1132054630057, 90.9549195140385, 83.955684127982, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCCCCCC=O,"[None, 124.643995196983, 78.16001100399, 88.5421474089593, 87.8732228150073, 87.7125805109849, 81.9564404540001, 84.1269940849775, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc2c([nH]1)CCCC2,"[110.053783438008, None, None, None, None, None, None, None, None, None, None, 85.6832164050078, None, None, 117.223073763028, None, 83.7881392250126, None, 97.6234576570025, None, 97.4879157130237, None, 87.2557539589968, None]"
CCc1cncc(C)c1C,"[78.6839810190226, 100.799908215008, None, None, None, None, 103.415365727004, None, 102.017903184037, None, 99.6358790200581, None, None, 87.513032649025, None, 105.719578775036, 105.961169740033, 90.12472510703, None, None, 90.1178225080474, None, None]"
C=C1C(C)=C(C)C1(C)C,"[None, None, 105.499950624984, None, 106.111771900009, None, 80.1617647139655, None, None, 109.091812141012, None, 88.1135587620069, None, None, 81.3948198989913, None, None, None, None, None, None, None, None]"
C=C[C@H](O)C(C)(C)C=C,"[None, None, None, None, 73.4505559590379, None, 96.2517229829702, None, 109.297007584028, None, 105.265262259006, None, 104.525429148019, None, None, None, None, None, None, 105.457907522019, 108.449242925029, None]"
C=CCC(C)(CC)CC,"[None, 99.0403729789921, 71.3345956109584, 85.348126598962, 83.4831698509622, None, None, None, 109.440707145022, None, 104.621438025026, 85.0011141220178, None, 99.0165276370166, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC/C=C/OCC,"[89.2110720030182, 87.2764617559802, 87.9968420879806, 73.8992248939396, 104.340313992987, None, 100.767277747019, 63.801350065966, 89.7570048329953, 100.086430481991, None, None, 97.0455218679992, None, 97.0950950790167, None, 97.4232822860085, None, 84.4269433870049, None, 107.550022528016, 108.048892183005, 95.8507447319838, None, 101.443732449024, None, None]"
CC1=CCc2ncccc21,"[107.509861951975, None, None, None, None, None, None, None, None, None, None, 88.4404909510019, None, None, 114.163339879013, 80.3487623960285, None, 106.802659309013, 112.203629272002, 110.466056851002]"
CCN(CC)CN(C)OC,"[81.2824957879539, 78.565381818001, None, None, 75.0990221020136, 60.8746480900429, 67.6699430510079, 53.1500123000344, 52.9510919470016, 99.1777974500375, None, None, 90.4171443010408, None, None, None, None, None, None, 92.2143300770334, None, 94.5141505620411, None, None, 95.6248414920191, None, None]"
COC(=N)N(C)N,"[73.5522124169239, 102.49167247891, None, 84.8078413498993, 68.3194148658663, 66.3270737909384, 98.2515941659147, None, None, 100.54200201591, None, None, None, None, None]"
CCc1nc(N)nn1C,"[None, None, None, None, 114.106864069012, None, None, 78.3589313569872, None, 99.9885390780237, None, None, None, None, 94.9904298930157, None, 92.3737173630233, None, None]"
O=CCC1OCCO1,"[None, 84.4821641789725, 78.2528823360053, None, None, None, None, None, 87.8581625989027, None, None, 92.2419404729993, None, None, None, None]"
CNC(C)(C)/C(C)=N/O,"[82.3818915560317, 68.9513164290544, 65.826949118024, None, 87.1779428430149, 96.0590777200285, None, 61.5705555709981, 91.1927454250444, None, None, 93.618695219019, None, None, None, None, None, None, 88.5471674810179, None, None, 80.8859101000277]"
COc1c[nH]cc1C(=O)O,"[64.4307415930535, 104.581277448985, None, None, None, None, 117.291472243998, None, 111.038345059019, None, 97.6485580170818, None, None, 119.487126235019, 94.0190459609, 119.899399648048, 111.613143302995]"
COc1c[nH]c(C(=O)O)c1,"[63.1016775309847, 104.190339341973, None, None, None, 118.394005556996, None, None, None, None, 96.5817927170642, None, None, 119.685419079018, 92.1478141230586, 112.795370259006, 120.257079778001]"
Cc1cc[nH]c1C(=O)O,"[111.107998558022, None, None, None, None, 119.36350696201, None, 110.447231581014, None, 88.9481457319686, None, None, 118.078368530009, 117.668605153009, 97.0725047550381, 112.462790489026]"
CCN[C@@](C)(CC)C(=O)O,"[84.2537509029428, 82.9052340619945, None, None, None, 89.9364724070059, None, None, 109.675395511001, 100.595340281026, None, None, 91.7763287950335, None, 93.9581775879823, 100.085175464029, None, None, 97.4088495790093, None, 99.0987313160231, None, None, None]"
O=C1C[C@H](C(=O)O)O1,"[None, None, None, None, None, None, None, None, 99.790246234025, None, None, None]"
CC1=C(C)C[C@H](C)CC1,"[None, None, 98.6550824530018, None, None, None, None, None, None, 86.6684055350173, None, None, 86.60063456301, None, None, 83.7065630550402, None, None, 100.438463031029, None, None, 97.6215751300429, None, 83.2673067550078, None]"
CCC1(OC)OCCO1,"[92.8845096890535, 91.0647335890109, 92.7175922950469, 88.8960624849931, None, None, None, None, None, 100.739039841948, None, None, 99.3873854560434, None, 95.5125173810173, None, None, None, None, None, None]"
CC(C)(O)CON,"[84.6679068430029, None, 99.0115075649936, None, 60.3186751159842, 56.5260107200002, None, None, None, None, None, None, 105.789859783001, 97.3222533370139, None, 82.2877652060197, None]"
CN(C)/C=N/n1cnnc1,"[79.8373425610356, None, 98.63374714702, None, 68.0464484509848, None, None, None, None, None, None, None, None, None, None, None, 107.435815889983, 116.439315022009, None]"
OCc1cnc(CO)[nH]1,"[81.8535289780103, 107.401930404033, None, None, None, None, 83.3557855240341, None, None, None, 82.4333472940088, None, 116.208391710021, None, None, 104.499701279048, 90.0067534150425]"
CC(=O)CO[C@H](C)CO,"[89.7300219459921, None, 80.2000427630116, 80.7327979040219, None, None, None, 99.0899461900096, 95.078908662042, None, None, 83.1399224280084, None, None, None, None, None, 95.7723061070391, None, 106.104869301027]"
CC(=O)COC[C@H](C)O,"[85.3230262389541, None, 79.8229098540007, 79.2117160879743, 88.1204613609895, None, None, None, 94.8950485250068, None, None, 83.2779744080165, None, 96.834051334998, None, None, 102.638509585003, None, None, 106.34520524799]"
NCCCCc1cc[nH]c1,"[86.5014881410107, 81.3207738369999, 88.3024389709224, 77.7558952079759, 107.413225566005, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ncnc(C)c1N,"[99.952771065007, None, None, None, None, None, None, None, None, 91.1889803709826, None, None, 107.681799418004, None, None, None, 91.9652090039846, None]"
C1=C=CCCCCCC=1,"[None, None, None, None, None, None, None, None, None, 94.3365655150614, 76.5943760490192, None, 93.8910341250448, None, 90.8093374260137, None, None, None, None, None, None]"
COC1(CN)CCCCC1,"[82.8707210669747, 86.980905017013, 77.9824259570104, 87.2657941030428, None, None, None, None, None, None, 93.8151055360225, None, None, 89.7413171080349, None, 99.8900201650228, None, None, None, None, None, 98.8853782559197, None, None, None, None, None]"
CC(=O)c1nc(C)co1,"[None, None, 102.483514862038, None, None, 111.404810314986, None, None, None, 94.2060436429986, None, None, 91.7731912500057, None, None, 119.512854104025]"
Cc1ncc(C=O)cn1,"[103.345084719003, None, None, None, None, None, None, None, None, 91.4111185570281, None, None, 104.988530790027, None, None]"
Cc1cnc(C=O)nc1,"[106.719828120972, None, None, None, None, None, None, None, None, 89.3817544510153, None, None, 105.747189171002, None, None]"
COc1ncc(C=O)cn1,"[88.0049997050313, 109.676023020035, None, None, None, 102.102616899037, None, None, None, None, None, None, None, 105.23137677302, 89.9540426590329, None]"
Cc1cnc(CO)nc1,"[106.538478020002, None, None, None, None, 88.1781921889507, None, None, None, 90.3098402620263, None, None, 105.071361978032, 78.8741162460419, None, 107.165359511024, None]"
CCOC(=N)N(C)C,"[90.5476661729966, 72.6159689889692, 101.536603781003, None, 98.7937619420083, 81.5021239380058, None, 101.256107257998, None, None, 96.2008947540271, None, 98.8929083640077, 91.8064492269931, None, None, None, None, None]"
CC(=O)N(C)CCN,"[86.1858511140228, None, 91.6571020849778, 89.6942539330111, 91.5058724160029, 74.5593643619493, 88.0106472860171, 97.70126877302, None, None, 90.3826313060209, None, None, 93.1210805820269, None, 89.6214628890165, None, None, None]"
CC[C@H](O)CC#CCOC,"[90.8457329480288, None, None, None, None, None, None, None, 84.7287752160633, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@H](O)CCOC,"[89.1163181439721, 87.229398580992, 89.1150631259753, None, None, None, 88.8979450119527, 86.9620797469892, 86.3464934179739, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc(CO)cc1O,"[104.671011236008, None, None, None, 99.2217230799266, 84.3660750140159, None, None, 113.803149712995, None, 90.5727665330402, None, None, 110.936688601062, 111.88171715503, 82.7489843210323, None, 102.643529657026, 112.145898444041, 86.7957898620167]"
CCn1ccc(OC)c1,"[83.094114271017, 75.8099897990021, None, None, None, 103.14051678502, 58.8189286060254, None, None, 101.050284306018, None, None, 90.2571295060167, None, 117.730101035032, 118.199477767024, 95.7459507290343, None, None, 118.153669610033]"
CCOC1=CC(=O)N(C)C1,"[90.9323291899885, 68.4932348589982, 109.192841090042, None, None, None, None, 93.2930180480209, None, None, 101.687833450049, None, None, 96.3627920760107, None, 118.215165492056, 91.8077042450256, None, None, 79.0698990540113, None]"
COC1=CC(=O)N(C)C1,"[67.0254913080299, 108.874066518026, None, None, None, None, 93.4128722669679, None, None, 98.6343746560184, None, None, 118.288584045013, 91.8497473480264, None, None, 79.0548388380137, None]"
CCOc1ccn(CC)c1,"[87.9397387690177, 60.1825056629713, 103.355124862978, None, None, None, 75.5451810009929, 83.0370109519829, None, None, 101.404826891015, None, None, 94.0435188120165, None, 117.495412668911, 117.737003634014, 90.2257540560246, None, 101.032086545029, None, None, 118.031932864019]"
COc1ccn(C)c1,"[59.024124048971, 103.240918224981, None, None, None, 75.7616716060171, None, None, 95.7873663230011, None, None, 118.319331986007, 117.758338939996, 92.2155850950302, None, None, 118.365767651996]"
CO[C@H](C)C[C@H](C)O,"[85.0268419910241, None, None, None, None, None, None, 95.3236371720305, None, None, None, 100.205029683048, None, None, 99.2963966510234, None, None, None, None, None, 106.927533600018]"
CCO[C@H](CC)CO,"[87.087581547029, 86.0979998540306, None, None, 89.5241989940124, None, 96.362164567048, 101.396669274036, None, None, 93.3996945780369, None, None, 98.0539288310571, None, 99.0610807760468, None, None, 92.3316742600581, None, 103.229623063045]"
C=CCCCCC=C(C)C,"[None, 98.7128132810344, 74.3673466080061, 88.4260582440027, 72.6247541149827, 98.7818392710028, None, 98.1806856490224, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C#N)c1nnn(C)n1,"[74.5656394519692, None, None, 99.8021689049592, None, None, None, 92.0574528269657, None, None, 96.1324962730215, None, None, 94.5329758320292, None, None]"
CN(C)CCN(C)C(=N)N,"[75.0030132250063, None, 78.8872939350443, 70.6907713770501, None, None, 94.47838254906, None, 101.256734767032, 90.8915411050558, None, None, None, None, None, 89.340966366047, None, 86.6677780260189, None, 89.1658913550609, None, None, 97.0430118319342, 100.555179705056, None]"
C/C=C\[C@H](O)/C=C/C,"[99.8467220440964, None, None, None, None, None, 102.295889671119, 86.2228741451077, None, None, 105.973719920108, 107.965433486109, None, 103.972593719095, 109.056044128102, 105.990035154102, 86.9426269681097, None, None]"
CC1=C[C@H](O)N(C=O)C1=O,"[None, None, None, None, None, 107.58704555903, None, None, None, None, 89.0974928739839, None, None, None, None, None, None]"
COC1=C[C@H](O)NC1=O,"[None, None, None, None, None, None, None, None, None, 97.4841506590332, None, None, 117.258214267046, None, None, 111.017009753038]"
C=C(C)Cc1cc(C)[nH]n1,"[None, 99.6283489119701, 88.370209943001, 95.4416088639823, None, None, 110.831267089007, None, None, None, 110.468566886996, None, 89.1257307790197, None, None, 81.1595040240147, None, 119.146388848023, 89.6798212259762, None, None, 103.865917189008]"
CC[C@@H]1CCCO[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 99.5649705030231, None, None, 97.3567663320338, None, None, 98.1022470240421, None, 98.6368846920477, None, 95.2778290150391, None, None, None]"
CC/C=C(\C#N)N(C)C,"[69.1734546150286, 101.160725889989, None, None, None, 89.8561512550304, 72.9905918620221, None, 100.518156674006, None, None, 77.2306701750179, None, 107.454641160007, 90.9022087580289, None, None, None, None, None]"
CCc1c(C)noc1N,"[None, 109.74191146494, None, 108.964427814048, None, None, None, 114.205382982013, None, 99.8881376380275, None, None, 88.2384330530483, None, 92.6981395160246, None, None, 84.5016169580304, None]"
OC[C@@H]1OCC[C@@H]1O,"[99.2719237999782, None, None, None, None, None, None, None, None, None, None, None, 94.7362887480153, None, 99.7620083289893, None, None, None]"
C/C=C/C=C/C[C@H](C)O,"[102.582033775003, None, 116.102342689004, None, 103.087806029011, None, None, None, 81.7029268180338, None, None, 106.996559590022, 108.10348546601, None, 107.105746156032, 80.6455741530281, None, None, 101.490795624012, None, None, 105.506225715004]"
C[C@H](O)C1=NCCN1,"[None, None, None, None, None, None, None, None, 101.738661678993, None, None, None, None, 84.0579680950091, None, 89.5348666469854, None, 89.01654421301]"
C=C(O)C(=O)OCCC,"[None, 113.372051030013, None, None, None, 94.0899544780063, None, 90.6304973610015, 111.184554656007, None, 87.9115008640177, 99.3007892140123, None, 97.9409772110212, None, 100.277820727007, None, None]"
C=CCOC(=O)C(=C)O,"[None, None, 78.9531823800206, None, None, None, None, None, 110.046253329992, None, 107.928410455024, 82.9428846020065, None, 111.159454295999, None, 87.3900408850145]"
COCC(CCO)CCO,"[85.8896668660216, 86.4343446780018, 82.2206217430109, 86.3615536340073, None, None, None, None, None, 95.9524011900481, None, None, 96.8453464970409, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC[C@@H]1CCNC1,"[82.2777250620094, 81.4036050250048, None, None, None, None, None, None, None, 100.368182023028, None, None, 90.2728172310485, None, 93.3582789840344, 90.4234193910249, None, None, 95.9423610460378, None, 89.2342898360309, None, 91.5623482260387, 89.0968653650212, None]"
CNC[C@@H]1CCNC1,"[81.2994385310181, None, None, None, None, None, None, None, 91.3433475850209, None, None, 91.7361682189922, 90.3399606940216, None, None, 95.9153781589989, None, 89.2612727229985, None, 91.5397579020244, 89.0679999510227, None]"
CCNCC1CNC1,"[82.3373384169302, 81.9984835569653, 84.0228275910265, 82.7483568120339, None, None, None, None, 100.157966508024, None, None, 90.3205079149281, None, 92.5218094870061, 89.3955596490161, None, 98.2559867290106, None, None, 93.9155069760187, None, None]"
COCO[C@H](C)CO,"[83.9199161149653, 88.3633073439828, 89.7017840409921, None, None, None, 96.7085495349939, 95.9963268200086, None, None, 95.6336266179969, None, None, None, None, None, 93.5848097329975, None, 104.148923748007]"
CNCC1CNC1,"[81.94012521997, 84.2035501830339, 82.7546319020181, None, None, None, None, 91.4487690969687, None, None, 92.4967091270338, 89.3428488930065, None, 98.2371614590225, None, None, 93.9801404030338, None, None]"
C=C/C(O)=C/C(C)=O,"[None, 124.607599675003, None, None, 109.999817664002, None, None, 111.614398320992, None, 110.331769924984, 97.3561388229997, 117.042351170985, 94.5373683950181, None, None]"
C=NNC=O,"[None, None, None, None, 103.522042257056, None, 98.3689383490465, 93.382751835044]"
Cc1ccnc(=N)n1O,"[110.003582717992, None, None, None, None, None, None, 58.9017597939946, None, 92.1917397530191, None, None, 116.470690472037, 104.256855295984, 109.227981594024, 86.3835164490231]"
C=CC(=O)C(C)=O,"[None, None, None, None, 82.1628909150139, None, 110.149164806017, None, 103.73414029902, 93.5352365220157, None, None]"
CCO[C@@H]1CNCCO1,"[None, 88.8778647239677, None, None, None, None, None, None, None, 101.164490944015, None, None, 94.006495781003, None, None, 92.4634511500108, None, 95.5796608440261, 92.8914122880004, None, 95.3926631619989, None]"
CN(C)Cn1cccn1,"[81.2360601219641, None, 76.2254007569877, 92.772185578016, None, None, None, None, None, 92.085063223003, None, None, None, None, None, 90.9492719330171, None, 118.566570532024, 118.856479690006, 115.427143004996]"
CN(C)Cn1cncn1,"[80.8112365290379, None, 76.7845112760029, 92.3856400340289, None, None, None, None, None, 92.4195255200147, None, None, None, None, None, 90.7767069580247, None, 117.142125102018, 116.535323899016]"
C=C=COCOC,"[None, None, None, None, 89.7632799229795, None, None, None, 92.3297917329916, 96.3056887570122, None, 96.6784291029986, None, None]"
CCOC(=O)[C@](C)(O)C#N,"[91.7129503860151, None, 103.488156771034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1CC(N)C1,"[88.5722678409902, None, None, None, None, None, 98.1311124380049, None, 91.1801952450048, None, None, None, None, None, None, None]"
C[C@H](O)CNN=O,"[None, None, None, 69.896344982987, 46.2605909890217, None, None, None, None, None, None, None, None, 81.917534896027]"
C[C@@H]1C[C@]1(N)C(=O)O,"[None, None, None, None, None, None, 110.034958167985, None, 96.7204722059994, None, None, None, 107.587673068028, None, 94.4959528010157, None, None]"
COC(=O)[C@]1(N)C[C@@H]1C,"[None, 99.2970241599862, None, None, None, None, None, None, None, 98.2377889680209, None, None, 94.807824774013, None, 109.355993430022, None, None, 96.8980572530148, None, None]"
ONc1ccccc1O,"[45.4812248109919, 85.875234158951, None, None, None, None, None, 113.127950028987, None, None, 73.2353203720106, 112.329131072006, 112.144643426009, 111.077250616993, 113.159952988013, 78.8151304000125]"
N[C@@H]1CCCCC1(N)N,"[None, None, None, None, None, None, 84.8090963680032, None, None, 98.2164536620034, None, None, 96.7499651289963, None, 97.1597285060319, None, 96.1393988720041, None, 97.5205461810126, None, None, None, None, None]"
CCCCNCC(N)=O,"[88.3469921099883, 87.7176005829722, 82.1497132260116, 82.1679109869656, None, 81.296300986026, 102.298399707006, None, 100.211304772996, None, None, 96.0942182240111, None, 97.4352049570141, None, 91.7142054040476, None, 92.2814735399709, 83.5183103550161, None, 114.394263191, None]"
CC/C=C/C(=O)C1CC1,"[72.4841920989809, 99.4595489909682, None, 96.7154521339764, None, 94.1338801079667, None, None, None, 100.707036882993, None, None, 79.1671629490154, None, 105.100227391995, None, 103.088433538009, None, None, None, None]"
NCCCCc1nn[nH]n1,"[87.4515367670376, 82.292785278007, None, 82.0022486109915, 114.515372428016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC12C3C4C5C3C1C5C42,"[96.696626864024, None, None, None, None, None, None, None, None, None, None, None, None, 95.707672680024, None, None, None, None, None, None, None, None]"
COC(=O)[C@](C)(N)C1CC1,"[None, 99.3917780189966, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1[nH]nc(N)c1C,"[None, 108.678283709985, None, None, None, 110.365655411006, None, 110.344947614022, None, 99.8831175660046, None, None, 85.9574378379931, None, 90.7359188730207, 89.1922467330301, None, 89.0083865959949, None, None]"
CCCC/C=C(\C)CCC,"[89.1909917149619, 87.8361997839581, 72.3542977359878, 98.7203433889797, None, 96.8955472169141, 96.0891981519881, 73.9513081409864, 88.9211628450011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](O)C(=O)O,"[None, 101.37470645902, None, None, None, None, 109.971579759002, 109.510360644025, None, 89.4903135080266, None, None, None, 106.416741274024, None]"
CC[C@H](C)OCOC,"[89.7563773240326, None, None, None, 89.3679492530145, 88.4304508069916, 84.1150714140076, 100.004854312018, None, None, 98.0708715740143, None, None, 100.103373225019, None, None, 95.4529040260251, None, 95.4918095840339, None, None]"
CCCCCC=C1CC1,"[None, 87.3730981419859, 88.0501803529886, 73.8797721149887, 97.0084988369856, None, None, None, None, 100.095843117003, None, None, 97.0536794850142, None, 97.1904764470256, None, 97.3567663319981, None, 83.7166031990149, None, 104.568099760018, 96.5466522130103, None, None, None]"
Cc1oc(=O)oc1CO,"[None, None, None, None, None, None, 110.544495476018, 79.3428654689999, None, 87.4239263710359, None, None, 81.0095293730367, None, None]"
CCCCONC(C)=O,"[None, 88.5484224989791, 87.8562800720144, 62.6134755290045, 64.044196048995, 77.6711814930114, 88.7191049470119, None, 99.5273199630468, None, None, 96.5453971950134, None, 97.411987124037, None, 94.8718306920297, None, 87.0185555570606, 97.2093017170137, None, None]"
CNC[C@H](O)c1cc[nH]c1,"[81.7204970699894, 86.2636622300047, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC[C@H](O)c1cc[nH]c1,"[90.0939771660363, None, None, None, None, None, None, None, None, 97.7433118760209, None, 91.0791662960458, None, None, 103.756730623034, 114.781436244022, 115.491148923049, 95.5689931910174, 117.424504152019]"
COCC=C1CC(C#N)C1,"[84.8122339129953, 69.8825397849862, 96.4418582099538, None, None, None, None, None, None, None, 95.4472564450037, None, None, 79.2305413579981, None, 108.560939526996, None, None, 91.2536137979977, None, None]"
NCCOCCNCCO,"[88.4649638020115, 80.26906875298, 89.6082851999784, 87.8267871489819, 80.6286314099639, 85.087082854979, 87.7094429659928, 81.131266118979, 97.6887185929447, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCOCc1ccco1,"[99.5768931740286, 89.571889677999, None, 106.222840992978, None, None, None, None, None, 103.243428261046, 96.0998658050325, None, 82.1616358970171, None, 118.190065132012, 118.144256975021, 118.07397596702]"
Cc1ccnc2c1C=CC2,"[103.345084719003, None, None, None, None, None, None, None, None, None, None, 90.1422953589856, None, None, 112.280185369987, 106.626956788992, 113.572853910005, 113.945594255992, 81.0057643190105, None]"
Cc1cc(N)ccc1N=O,"[104.772667694037, None, None, 109.128207663027, None, None, None, 58.2096173669942, None, None, 90.0651117520378, None, None, 112.356741468044, 94.7764493240565, None, 111.898659898023, 112.748307084018]"
CC(=O)/C=C(\C)NC#N,"[None, None, None, None, 104.461423230038, 92.1766795370214, None, None, 94.8850083810321, None, None, 105.604117119042, 88.5979957100323, None, None, 89.6139327810355]"
Cn1ncnc1CO,"[95.1780550840413, None, None, None, None, 106.84595743001, 85.2665504290253, None, 93.9732378040513, None, None, None, None, None, 104.402437384044]"
COCN(C)C(=O)[C@H](C)O,"[90.5194282679609, 78.2039366339505, 89.632758050988, 90.7145835669675, 91.7374232370247, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=N)C12CC1(C#N)C2,"[81.4418830740152, None, None, 116.678395951012, None, None, None, None, None, None, None, 99.9232781420102, None, None, 98.8765931299776, None, None, None, None]"
COC(=O)C[C@H](C#N)OC,"[98.7642690189758, None, None, 95.0061176179761, None, None, None, None, 88.2227453279809, None, None, None, None, None, None, None, None, None]"
CCO/C=C/CN(C)C,"[90.1234700889975, 66.4437904649291, 101.351488626007, None, 97.3435886430314, 66.3277013000082, 80.6424366080361, None, 101.449380030009, None, None, 96.1789319390469, None, 108.754212299043, 108.70714912402, 80.6556142970028, None, 91.6395318330221, None, None, None, None, None]"
Cc1cnc(N)c(C)n1,"[101.62508255003, None, None, None, None, None, 99.5197898549945, None, None, 89.4024622480344, None, None, None, None, None, 89.7463371800223, None, None]"
CCC/C=C(\C)O,"[89.5455342999585, 72.1359246039684, 99.592580898989, None, 101.154450799969, 109.598211903981, 100.006109330015, None, None, 97.1459233079954, None, 83.0777990370226, None, 107.526804695003, 88.6431763579895, None, None, 79.9371164919977]"
Cc1cc2ncncc2[nH]1,"[111.336411834016, None, None, None, None, None, None, None, None, None, None, 88.6086633630053, None, None, 119.187804442025, 107.256348316009, 104.115038262021, None]"
COCC[C@](C)(N)C(=O)O,"[90.3192528969669, None, 89.6829587710039, None, None, None, None, None, 112.742659502997, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(=O)OCCCN,"[None, 103.367675042982, None, None, 94.8140998639615, 87.6567322099832, 81.7104569260148, 86.1751834610141, 110.797381603021, None, 112.009728990992, 95.5752682810016, None, 98.2685369090146, None, 89.7595148690246, None, 97.8380657349957, None]"
CNN1CCCCCC1,"[61.3277095880048, 60.3525606020413, None, None, None, None, None, None, None, 91.506499925037, None, None, 76.2053204690384, 88.3049490070231, None, 95.1730350120183, None, 94.4614398060315, None, None, None, None, None, None, None]"
CCc1cc(C)[nH]n1,"[80.208200379991, 106.174522799993, None, None, 110.720197996002, None, None, None, 100.037484780043, None, None, None, None, 118.551510316027, 89.5405142280069, None, None, 103.077138376037]"
CCc1nc(C)c(C)[nH]1,"[None, 106.693472743003, None, None, 108.047637165008, None, 111.268013352939, None, None, 99.4319385950379, None, None, 84.9509134020375, None, 89.6817037530428, None, None, 86.3421008550207, None, None, None]"
CCCCCCC=N,"[88.9625784390035, 87.4791471629678, 87.7590161770103, 88.1832122609737, 78.5496940929693, 92.6899818990096, None, 100.073880302022, None, None, 96.8622892400338, None, 97.251972329013, None, 97.2111842440803, None, 97.1904764470256, None, 87.1371547580109, None, 94.4382219730187, 88.4542961490027]"
CCCN=C1CCC1,"[90.6047694920308, 76.6477143139916, 75.5012553710325, None, None, None, None, None, 99.8322893370259, None, None, 98.4523970460141, None, 84.7727008460237, None, 89.4263075899742, None, 98.9104786160347, None, None, None]"
C#CCOC(=O)C(C)C,"[None, 120.320458186984, 79.6842303649941, 100.402067508978, None, 91.9752491479949, 81.6194681209592, None, 132.017853456021, 86.0038735040186, None, 87.6962652769904, None, None, None, None, None, None]"
CC(C)(N)CC(C)(C)O,"[78.2698250789981, None, 84.6302563030267, 80.0582257289772, 83.9864320689757, 78.4254473109619, None, 95.3230096629964, None, None, None, None, None, None, 98.6601025249891, None, 95.2778290150034, None, None, None, None, None, None, None, 105.437199725]"
CC[C@]1(C)CN=C(C)O1,"[90.2125763670222, None, None, None, None, None, 108.059559835978, None, None, 99.4921794589928, None, None, 98.0708715740143, None, 100.769160274015, None, None, 86.1067849800084, None, 94.2211038589962, None, None]"
CC(=O)[C@H](C)[C@H](C)N,"[83.8879131560104, None, None, None, None, None, None, 94.5743914260316, None, None, None, 99.0598257580143, None, None, None, 100.185576904026, None, None, 98.9958198399976, None]"
CCCOC(=O)NNC,"[90.4271844450154, 88.2352955079849, None, 102.069986430976, None, 84.6409239559641, None, 68.1506149449715, 99.9508885380118, None, None, 98.0846767720151, None, 96.3464768420163, None, 78.747986936968, 84.5411500250019, 95.682572320016, None, None]"
C=C[C@H](O)C(=O)OCC,"[None, None, None, None, None, 102.346717899955, None, 90.9994726529973, 111.330136743996, None, 108.670126093006, None, 110.55767316502, 96.6376410179946, None, 101.657713018019, None, None]"
NCCCNC(N)=O,"[88.3212642410532, 84.3761151580263, 85.7390647060094, None, 97.954782409022, 99.3384397540243, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)CNC[C@@H]1CO1,"[None, 109.507223098997, 85.8664490330088, 80.1103089759884, 81.5316168610026, None, None, None, None, None, 77.9064973680237, None, 94.4802650760196, 89.4288176260392, None, None, 103.310571724019, None]"
CCCCNc1cn[nH]c1,"[88.1926248959856, None, None, 70.9888381519753, 103.252840895986, None, None, None, None, None, 100.229502534022, None, None, 95.9454985909942, None, 97.7226040790019, None, 90.1874760070142, None, 84.2512408670205, 114.784573788978, 89.7601423780231, 111.504584246019]"
CN(C)C(=O)c1cn[nH]c1,"[None, None, 89.7331594910198, None, 103.71970759202, None, None, None, None, None, 90.9241715730448, None, None, None, None, None, 112.681163621045, 111.150669170057, 116.33828607305]"
CNCc1nc[nH]c1C,"[82.5180610089733, None, 99.9364558309769, None, None, None, None, 112.18417649298, None, 91.0917164760141, None, None, 93.6858386819922, 80.0908561970019, None, 115.019262154992, 90.7101910040143, 87.2614015400182, None, None]"
CC(=O)N(N)CCO,"[87.8512600000271, None, 77.7257747759806, 75.0651366160278, None, None, 97.3730815659926, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@H](O)CCN,"[None, None, None, None, None, 85.7522423950118, 90.9379767710456, 101.62508255003, None, None, None, 108.486265956042, None, 107.471583903036, 97.7150739710209, None, 91.5686233160228, None, 100.368809532027, None]"
Cc1ncc([C@H](C)O)[nH]1,"[109.650922660027, None, None, None, None, None, None, None, None, 89.5882049120291, None, None, 115.514994265024, None, 101.277442564016, None, None, 104.063582524044, 90.3744736890415]"
CC(C)(O)[C@@H]1CCCN1,"[84.3390921270127, None, 99.8668023320101, None, None, None, None, None, None, None, None, None, None, None, None, 106.724220684032, None, 96.075392954023, None, 95.8143492100043, None, 90.0845645310244, None, 92.0856907320015]"
C[C@H](N)[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, 100.421520288036, None, None, None, 100.769160274015, None, None, 96.7129420980185, None, 96.4437407370204, None, 92.2055449510199, None]"
C/C=C/C=C/C=C/OC,"[102.226236171974, None, 117.192953330997, None, None, None, 101.963937409994, 52.0518715499534, 78.3137507089942, None, None, 106.999069626016, None, 108.304915855001, 103.011877439988, None, 108.859633810991, None, None, None]"
CNC(=O)CC(=O)C=O,"[103.697744777004, 100.057565067992, None, 79.3930661890158, None, None, None, None, 93.3551414390067, None, None, 112.336661180059, 87.9209134989939, None, 82.787262370007]"
CNC(=O)CC(=O)CO,"[101.773174674012, 101.862908461, None, 82.6787033129958, 84.605155942983, None, None, 90.8300452229971, 92.7188473130437, None, None, 110.645524425012, 92.5036117260164, None, 79.3579256850332, None, 107.689957035055]"
CC(C)CCOC(C)C,"[86.899956356039, None, 86.2134615100245, 84.401843026997, 84.7852510260277, 85.4127600260129, 85.3211437120301, None, None, None, None, 93.897309215029, None, None, None, 98.274184490036, None, 91.8516298750217, None, 92.9786360390299, None, None, None, None, None, None]"
CC[C@H](C)OCC(C)C,"[89.6622509739849, None, None, None, 86.4142643899812, 83.669540023991, 88.9412431330217, None, 100.09270557201, None, None, 98.1838231940145, None, None, 100.23013004302, None, None, 93.3570239660019, None, 96.250467965009, None, None, None, None, None, None]"
CCCCCOCC(C)C,"[89.3397113479788, 87.1660201719737, 88.6143109439911, 85.5050038490297, 85.3851496300112, 86.1444355199847, None, 89.1727939539722, None, 100.134748675011, None, None, 97.112665331008, None, 96.9520230270212, None, 98.1311124380406, None, 93.4210298840543, None, 94.138272671027, None, 96.2109348980375, None, None, None, None, None, None]"
CC(C)CCOCC(C)C,"[86.8635608340596, None, 86.3182555130096, 85.2433325960126, 84.4313359500295, 86.4669751459908, 84.3183843300293, 89.1320058690395, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCOC(C)(C)C,"[87.794784190027, None, 87.4691070189932, 85.0268419910241, 84.8003112419897, 85.4397429129804, 85.6781963330204, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)OCCC(C)C,"[90.8520080379773, None, None, None, 85.8551538710017, 85.6901190039546, None, 87.9610740749995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCO[C@H](C)CC,"[88.651961484003, 86.9683548369734, 88.5546975889989, 84.6566116809601, 85.4617057279963, None, None, None, 89.5762822410236, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CC(N)=O)CC(=O)O,"[None, None, 87.2501063780111, 100.301666069018, None, None, 94.8925384889775, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C=C[C@](C)(N)C(=O)O,"[None, None, None, None, None, None, None, 111.452500999008, 90.3914164319987, None, None, 101.763134530002, None, None, 102.642902147992, None, None]"
CCc1cnncc1C,"[78.7385743020274, 101.815845285976, None, None, None, None, None, 103.303669125001, None, 99.7413005320416, None, None, 86.752491741019, None, 107.264505933024, 107.364279864021, 90.2784648120342, None, None]"
C=C(C)C[C@H](O)CCO,"[None, 98.8615329139799, 99.9427309209967, None, None, None, 89.7563773239969, 97.5751394639818, 110.487392157019, None, 88.4260582440027, None, None, 88.7925235000048, None, None, 106.116164462998, 99.4137408340125, None, 92.0204297960235, None, 106.793246674001]"
CC(=O)CN(CCO)N=O,"[None, None, 75.5502010730159, 63.6890259549999, 72.8851703499672, 79.4489144899461, 98.5640936479818, 44.8091626720122, None, None, None, None, None, None, None, None, None, None, None]"
COc1nnccc1C#N,"[77.4904589009683, 107.866914573001, None, None, None, None, None, None, None, None, None, None, None, 109.567463963023, 113.130460065016]"
CN1CCc2[nH]ncc2C1,"[81.7669327359792, None, None, None, None, None, None, None, None, None, None, 91.6884775350056, None, None, 91.0760287510181, None, 88.0690056230124, None, 107.334786940989, 114.982866633012, 82.8951939180199, None]"
C=CCCCC/C=C/C,"[None, 99.3120843759838, 74.3566789549974, 88.3601697990264, 73.8847921870117, 99.6923548299868, None, 101.385374112028, 109.551776238027, None, 105.860768300036, 84.034750262032, None, 97.4621878440173, None, 97.4665804070419, None, 83.8916782100366, None, 106.397916004036, 107.108883701024, 86.7487266870285, None, None]"
COC(=O)c1conc1C,"[95.6926124640263, None, None, None, None, None, None, None, 112.327248545047, None, None, None, None, 117.444584440039, 93.2277571120429, None, None]"
CNCC(C)(C)CN,"[81.2906534050046, 82.4691153070255, 78.6300152450162, 87.2795993010079, None, 79.0548388380137, 86.2291492350562, 91.3565252740589, None, None, 91.722363021027, 90.4340870440337, None, None, None, None, None, None, None, 91.040260738037, None, 97.2858578150344, None]"
C1CCC2(C1)COO2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.193115300039, None]"
COCCN(C)CCOC,"[84.8831424299946, 83.7919042790388, 76.7129752500051, 77.7697004060124, 78.3463811770189, None, None, None, None, 95.1548372510286, None, None, 92.2695508690723, None, 88.85715692702, None, 89.8925467770455, None, None, None, None, None, None, None, None, None]"
O=c1cc1CO,"[None, None, None, 87.3542728719978, 84.9051052450105, None, 97.5236837260404, None, None, 104.217322229012]"
C[C@H](N)C(=O)OCCO,"[None, None, None, None, 100.750962512989, None, 87.5820586389934, 97.2099292259765, 101.250459677012, None, None, None, 101.526563636993, None, 97.7615096370106, None, 94.8730857100266, None, 106.595581339]"
N#CC1(N)CCCCCC1,"[None, None, 76.1111941190264, None, None, None, None, None, None, None, 102.174780434033, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@]1(C)CCCO1,"[87.7081879480316, 87.789764118004, None, None, None, None, None, None, None, 100.176791778012, None, None, 95.8689424930448, None, 96.9758683690324, None, 100.403950036045, None, None, 96.0333498510221, None, 96.182069484039, None, 91.7462083630382, None]"
COC(=O)C1(N)CCC1,"[None, 99.1828175219892, None, 86.8623058159914, 81.8598040680301, None, None, None, None, 97.459677807988, None, None, 98.5653486660143, None, None, None, 99.4394687030189, None, None, None]"
COC(CCO)OC,"[None, 85.4510380750232, 86.3006852610183, 85.2659229199556, 93.4467577530251, None, None, None, None, None, 90.6769330270269, 99.2587461110115, None, 89.6904888789849, None, 101.436829850005, None, None, None]"
CCCc1ccc(N)nc1,"[89.3321812399978, 76.2172431400083, 103.264763567027, None, None, None, 106.780068985034, None, None, None, 100.117805932054, None, None, 97.0260690890483, None, 87.3881583580192, None, 109.957774561037, 111.923760258031, 95.3851330540179, None, 105.535718638037]"
CCC[C@]1(CO)CO1,"[89.0592148249736, 86.5152933389758, None, None, 95.6882199010017, None, None, None, 99.8705673860006, None, None, 96.618188239008, None, 97.9987080390182, None, 91.3427200760224, None, 105.341190847993, 104.184064251989, None]"
CC[C@@H]1COC(=O)[C@H]1CC,"[90.078916950003, None, None, None, None, None, None, None, 89.5085112690163, None, 99.858644714995, None, None, 97.1685136320097, None, None, 95.8363120250202, None, None, 96.6094031130302, None, 99.3371847360275, None, None]"
C=C(C)/C=C/C(=O)O,"[None, 100.885876948005, 114.356612650988, None, 107.174144637002, None, None, 111.240402957009, None, 91.1299945249888, None, None, 109.79273969399, 112.403804642996, 112.920244550012]"
CC1CCC(OO)CC1,"[88.8308015490152, None, None, None, 71.6565077280017, None, None, None, None, 100.431560432011, None, None, 95.6430392530445, None, None, None, None, 94.6459274520294, 82.2363094680069, None, None, None, None]"
CCc1ccnc(C#N)c1,"[80.0230852250303, 102.485397388998, None, None, None, None, None, None, None, None, 100.472348517051, None, None, 87.132762195022, None, 112.15656609705, 106.925651073023, 113.005585774046]"
CCc1c(C)occc1=O,"[None, 105.312325433994, None, 105.910341510983, None, None, None, None, None, None, 100.250837839968, None, None, 89.0686274600211, None, 89.3190035509597, None, None, 110.877075246034, 115.348076871018]"
C=CCCC1=CCC=C1,"[None, 99.197250229024, 61.4507013520153, 105.079519595011, None, None, None, None, None, 109.549266202034, None, 105.808685053025, 83.9600766910065, None, 85.5784224020226, None, 114.82849941901, 80.0356354050343, None, 114.394890700034, 113.282317243025]"
CCN1C=CN(C)[C@@H]1C,"[79.7890243680149, 54.087510745986, None, None, None, 54.3805574489595, None, None, None, 99.2210955709995, None, None, 90.1975161510246, None, 99.911982980003, 99.7764410360242, 90.0136560140251, None, None, None, None, None, None]"
OCCCC1=CCCCO1,"[97.7113089170304, 88.9148877550169, 80.0287328060161, 103.952513430968, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1OC=CC1=O,"[None, None, None, None, None, None, None, 112.972955306022, None, None, 119.578115039967]"
C=C1C[C@@H]2CC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8612835680084, None, None, None, None, 87.9020882290058, None]"
O=CCN(CCO)N=O,"[None, 74.1991741960383, 60.6681976289935, 72.1886353600137, 78.8584285210102, None, 43.6350933329802, None, None, None, None, None, None, None, None, None]"
COCCOCCC(C)=O,"[84.7413253959959, 85.3813845760207, 82.8688385400151, 87.091974110018, 84.9157728980192, 80.8055889480165, 84.2593984839999, 85.8256609480405, None, 95.6041336950357, None, None, 94.7846069410359, None, None, None, 93.6983888620318, None, 91.1086592190427, None, 94.8297875890289, None, None]"
C/C=C(\C=O)OCC,"[None, None, 90.8884035599924, None, None, None, 86.5874568740076, 78.4423900540262, None, None, 105.497440589026, None, 92.3429694220296, None, None, None, None]"
NCCC(=O)C(=O)O,"[86.4876829430455, 74.1847414890391, None, None, 83.0056355020264, None, 109.693593272026, None, None, None, None, None, None, None]"
COC(=O)NC[C@H](C)O,"[None, 102.068731413015, None, 103.537729982016, 100.818105975998, None, None, None, 98.4423569020038, None, None, 107.578887942015, 93.3896544340266, None, None, 101.233516934019, None, None, 104.748194843027]"
C=C(C)C(=O)O[C@@H]1CN1,"[None, None, None, None, None, None, None, None, None, 110.448486599046, None, 88.8264089860263, None, None, None, 104.31333110602, None, 96.3025512120202]"
CO[C@@H]1CCCN1N=O,"[None, None, None, None, None, None, 46.9608910330014, None, None, 96.71231458902, None, None, None, 98.8427076440274, None, 97.7075438630042, None, 88.9205353360384, None]"
CNOCCONC,"[69.0736806839952, 54.0956683630011, 54.1690869160297, 82.5626141480035, None, None, None, 94.6132969840404, None, None, 78.3928168430086, 93.0627222450316, None, None, None, None, None, None, None]"
CC(=O)/C=C/NC(C)C,"[None, None, 101.909344127025, None, 104.578767412992, 75.8219124700077, None, None, 93.8019278470201, None, None, None, 104.766392604017, 86.9426269680383, None, None, None, None, None, None, None]"
C=CCN/C=C/C(C)=O,"[None, 90.2640321049993, 62.0813478969569, 104.82349592298, None, 101.706031211004, 81.5008689200089, None, 109.89753369701, None, 107.981121210998, 75.77861434901, None, 88.4254307350043, 105.057556779995, 111.081015671019, 93.7642773070081, None, None]"
CCC1=CC(=O)O1,"[74.7200066659361, None, None, None, None, None, None, 101.376588986015, None, None, 81.0741628000162, None, 119.613255544021]"
CN1C(=N)CC1(C)C,"[84.6139410689965, None, None, None, None, 87.0775414029117, None, None, 89.4696057110075, None, None, 95.3807404909933, 98.6588475070279, None, None, None, None, None, None, None]"
Cc1cc(CN)ccc1O,"[104.008361732005, None, None, 94.5881966239254, 75.2803722030195, None, None, None, 113.351343233029, None, 90.4077316660289, None, None, 110.255213827035, 79.7043106530147, None, 99.1081439509993, None, 110.568968327063, 111.493289084048, 85.3205162030317]"
Cc1cc2c([nH]1)CCC2,"[109.735636375027, None, None, None, None, None, None, None, None, None, 85.2295273980118, None, None, 116.994660486998, 86.0383864990028, 83.780609116996, None, 95.4340787560013, None, 87.7797239740294, None]"
Cc1cccc(O)c1CN,"[100.848853916956, None, None, None, None, 117.597069126975, None, 99.3447148440084, 80.2778538789935, None, 90.5420185920108, None, None, 111.636361136008, 110.659957132012, 113.324360346026, 91.1770577000127, 84.539267497971, None, 100.528824327015, None]"
CCn1cc[nH]c(=O)c1=O,"[83.9255636959867, 78.6262501909543, None, None, None, None, None, None, None, None, 101.311328049966, None, None, None, None, 115.482363797, 115.860124215009, 89.891291759013]"
Cc1cnc(CCCN)[nH]1,"[110.708275325032, None, None, None, 110.405188478013, 79.4715048139961, 83.6783251500045, 88.4542961490027, None, None, 87.2363011800103, None, None, 115.327996582997, 86.1055299619759, None, 96.5642224649659, None, 90.7490965620231, None, 98.4109814520117, None, None]"
CCCc1cc(=O)o[nH]1,"[89.4890584899941, 79.2606617899934, 109.028433731958, None, None, None, None, None, None, 100.456660792055, None, None, 96.8070684480305, None, 88.2566308140381, None, 120.831250513014, 79.1477101700289]"
COC1(C#N)CCCC1,"[85.269060465019, 72.9937294070142, None, None, None, None, None, None, None, 96.2523504920399, None, None, None, None, None, None, None, None, None, None]"
OCn1cccc1,"[91.6207065629983, 82.652347934991, None, None, None, None, None, 104.192849378003, None, None, None, 117.528670646005, None, None]"
CN1C=CCC=C1C(N)=O,"[57.9586137670216, None, None, None, None, None, 96.6953718460271, 100.06070261302, None, None, 91.2944018830374, None, None, 108.687696345033, 111.775668134048, 64.0303908510298, None, 108.454262997016, 109.276927296044, None]"
C[C@H](C#N)C(=O)CCC#N,"[None, None, None, None, None, 87.2124558380348, 76.1613948389709, None, None, 102.256984113004, None, None, None, 92.0925933310197, None, 92.5356146850069, None]"
C[C@H](C=O)OC=O,"[None, None, None, None, 100.303548595977, None, 101.503345804016, None, None, None, 90.1410403410245, 99.2543535480226]"
C#CC(=O)CC(C)=O,"[None, 113.447352109965, None, None, 75.0224660039929, None, None, 131.636955493019, 89.3654392169852, None, 95.7911313769916, None, None]"
NCC(=O)c1cnc[nH]1,"[81.9464003100255, 80.7315428860251, None, None, None, None, None, None, None, None, None, 72.639814331016, None, 114.931410895, 115.87392941301, 100.622323167993]"
Cc1nc(CO)c(C)o1,"[112.891379136049, None, None, 106.84846746604, None, None, 114.514744919017, None, None, 89.5292190660354, None, None, 82.0273489710351, None, 103.518904712028, None, None, None]"
CC1=C[C@H](C)CC(=O)O1,"[106.520907768011, None, None, None, None, None, None, None, None, 89.4896859990282, None, None, 112.656063261037, None, 101.244184587028, None, None, 91.7675436689843, None]"
CN1CCn2nnnc21,"[76.8416145949657, None, None, None, None, None, None, None, None, None, None, None, None, 90.8281626960018, None, 92.9792635479926, None]"
C=C[C@H](C)CCC(=O)O,"[None, None, None, None, 86.6276174500132, 95.4635716790339, None, 111.777550661008, 109.478357685034, None, 105.865160863025, None, 101.566724213034, None, None, 98.5521709770476, None, 92.5230645050386, None, None]"
C1CO[C@@H]2OCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 94.5147780710395, None, 91.0358681750124, None, None, 88.8979450120241, None, 93.0062464350315, None, None, 92.9045899770385, None]"
CCC1=C(C)CC[C@@H]1O,"[75.5828315410049, None, None, 104.858636426998, None, None, None, None, None, 99.997951713, None, None, 83.8678328680254, None, 86.8121050960112, None, None, 84.7802309540047, None, 95.6298615640064, None, None, 103.021917583999]"
CCc1cnc(N)c(C)n1,"[78.451175180004, 99.8435844989974, None, None, None, 107.500449316927, None, 99.5191623460317, None, None, 100.636755875064, None, None, 86.1231002140386, None, 106.817719525046, 94.1125448020206, None, 89.7764576120175, None, None]"
CC[C@H](C#N)NCC#N,"[91.2680465049613, None, None, None, None, 76.1256268260256, None, None, 100.727117171014, None, None, 97.868186166991, None, None, 97.8368107169989, 82.7232564519903, None]"
CCc1nccnc1N,"[78.2177418320226, 97.234402076986, None, None, None, None, None, 107.324746797014, None, 98.7899968880179, None, None, 85.383267103016, None, 108.36578422799, 106.959536559009, 95.2464535650113, None]"
CCCC[C@H](O)/C=C/C#N,"[89.335946294024, 86.4399922590232, 89.0234468120282, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1C2CC1C2,"[None, None, None, None, None, None, None, 108.002456517015, None, None, None, None, None]"
C=C=C[C@H](N)CCCN,"[None, None, None, None, None, 89.265037776989, 81.067887710032, 87.2601465220214, None, None, None, None, 102.059946287037, None, 96.9846534950102, None, 96.2109348980375, None, 90.2012812050151, None, 97.6611081970144, None]"
CCc1cccc(CN)c1,"[78.729789176014, 100.648051036964, None, None, None, None, 93.8194980990114, 75.7666916780401, None, None, 100.182439358998, None, None, 86.8698359240081, None, 110.830639580009, 110.710157852028, 110.430288838021, 78.7718322790148, None, 99.2411758590202, None, 109.679788074025]"
COC(=N)CNC(N)=O,"[None, None, None, 95.3920356530005, None, 94.8329251339853, 100.390772347007, None, 98.2402990040146, None, None, None, None, None, None, 108.099092903057, None]"
CCCN1C=CCCC1,"[88.5735228589871, 77.5965079219146, 70.0224742919896, None, None, None, None, None, None, 100.279075745004, None, None, 96.3659296210028, None, 89.2242496920206, None, 108.001829008017, 110.806166728999, 80.1121915030194, None, 98.1825681760177, None, 87.6893626780078, None]"
C1=CN(CC2CC2)CCC1,"[None, None, None, 87.787254081939, None, None, None, None, None, None, None, 111.103605995033, 109.444472199013, 88.6092908720394, None, 104.876834188024, None, None, None, None, 89.0121516500211, None, 98.408471416018, None, 80.1755699120377, None]"
CN1CC=C(CO)C1,"[77.0173171150215, None, None, None, 102.546893271021, 80.928580712027, None, None, 89.9992233070258, None, None, 74.6434505680581, None, 113.96504703505, 80.4096307690175, None, 103.332534539035, 76.3201546160338, None]"
CN1CC=C[C@H](CO)C1,"[None, None, None, None, None, None, None, None, None, 93.1392783430166, None, None, 77.6818491460202, None, 109.654060205019, 110.71329539702, None, 91.5504255549974, None, None, 92.061845390026, None]"
CN1CC=C(CCO)CC1,"[81.4832986680176, None, None, None, 101.805805142001, 75.2722145860044, 96.8811145100219, None, None, None, 91.7644061240279, None, None, 75.6688002740019, None, 109.927026620043, 88.3984478480367, None, 92.8186212440058, None, 104.790865455027, 85.6989041300038, None, 91.0245730130053, None]"
CCN(CC)C[C@H](O)C#N,"[82.9290794040057, 77.5117942069858, None, None, 81.0616126199765, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@H](O)C#N,"[None, 87.5331129369743, None, None, None, None, 95.9900517300244, None, None, 94.8517504040091, None, None, 106.21029081301]"
COC[C@H](C#N)NCC#N,"[89.4815283821201, 88.1355215770942, None, None, None, None, 79.3911836621276, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)OCOCCCO,"[95.1893502460128, None, 96.8346788439965, 96.2178374969844, 89.0905902750014, 85.847623762985, 89.493451052983, 88.7159674019484, 96.6897242649344, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)n1ccoc1=O,"[None, None, None, 79.3999687879984, None, None, None, None, None, None, None, None, None, 120.939809569989, 117.988634743021]"
CNCCOCCN(C)C,"[85.4303302780042, 85.0080167210003, 79.7463537559799, 86.3954391199931, 84.9352256769701, 76.8962078780062, 79.1966558719767, 79.5712787449582, None, 91.3577802920201, None, None, 95.5263225790181, 90.5181732499641, None, 95.1341294540096, None, 92.7483402359692, None, 88.6306261780212, None, 91.7242455480223, None, None, None, None, None]"
CC(=O)/C(C)=N/C(C)C,"[None, None, 80.7026774720267, None, None, 73.9117750740149, 69.1263914400048, None, 94.2625194530343, None, None, 91.0754012420196, None, None, 77.8826520260126, None, None, None, None, None, None]"
OCCCCN1CCCC1,"[96.4198953951163, 86.965217292124, 88.9857962721233, None, 79.3296877801045, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCc1ccc(=O)[nH]n1,"[88.8816297779939, 76.3433724489752, 101.879851203993, None, None, None, None, None, None, None, 100.021169546013, None, None, 96.3376917160028, None, 85.4748834170344, None, 109.217313941016, 113.755459029008, 102.391271039021]"
CC(C)=C(C#N)C(N)=O,"[None, None, None, None, None, 94.8730857099909, None, None, 85.9524177660058, None, None, None, None, None, 115.154804099006, None]"
Cc1cc[nH]c(=O)c1C#N,"[105.879593569953, None, None, None, None, None, None, None, None, None, 90.0368738470021, None, None, 115.671244005986, 111.795120912964, None]"
CCOC#CC(C)=O,"[None, None, 118.541470172016, None, 109.29010498501, 82.7979300229801, None, 101.920011780034, None, None, None, None, 95.0356105410443, None, None]"
Cc1ccc2c(c1)CNC2,"[102.577641211979, None, None, None, None, None, None, None, None, None, None, 89.4834109090083, None, None, 111.084153216011, None, 110.870172647016, 78.0828273970422, None, None, 78.5572242010216, None]"
CCOC(=O)CCNN,"[90.2150864030159, 95.0393755949991, None, None, 92.8217587889979, 77.8519040850189, 66.9652504440393, 67.7722270180351, 101.434319814047, None, None, 96.1977572090351, None, 92.5249470319982, None, 91.0076302700481, None, 79.323412690049, 79.5198230070168, None]"
CCNC1CCC(O)CC1,"[82.4942156669978, 82.6718007139775, 82.7646720460284, None, None, None, 96.8691918389807, None, None, None, 100.63989342002, None, None, 90.3374506579923, None, 93.6193227280174, 89.6145602899983, None, None, None, None, 92.5575774999872, 104.024049457001, None, None, None, None]"
C=C(C)OC(=O)CC(C)=O,"[None, 104.462678248035, 102.755853768028, None, None, None, 77.8763769360284, None, None, None, None, None, None, None, None, None, None, None, None]"
NCc1cccnn1,"[78.3821491900356, 93.9826504389918, None, None, None, None, None, None, 99.6258388760121, None, 74.4602179399143, None, 110.675644857008, None, 107.881974789034]"
COC(=O)CC[C@H](C)N,"[93.3833793440424, 101.077267193022, None, 94.4382219730187, 86.8089675510191, None, None, None, 98.078401682031, None, None, 92.5274570680275, None, 97.9133668150196, None, None, 99.95779113703, None, None, 98.8527477880378, None]"
C=COCCn1ccnc1,"[None, 102.075006502999, 67.5218509270252, 83.1292547749997, 83.7448411040149, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C(=O)/C=C/C=O,"[None, None, None, None, None, None, 95.4334512469672, None, 93.4875458379934, None, None, None, None, 90.5715115150077]"
CC(=O)C(=O)/C=C/O,"[None, None, None, None, None, None, 114.888112774002, 93.5628469180173, None, None, 115.148529009022, None, 86.2655447570356]"
C=C/C=C(\O)C(C)=O,"[None, 118.550255297959, None, 118.262228667008, None, None, None, 110.077001271021, None, None, 110.174265166025, 81.5849551260106, 94.8090797920098, None, None]"
CCO[C@H]1CCC[C@H](C)O1,"[87.6416719940569, 86.6113022159831, None, None, None, None, None, None, None, None, 101.143155638069, None, None, 93.8941716700369, None, None, 99.8009138869981, None, 97.9541549000236, None, 98.8640429500449, None, None, 101.454400102032, None, None]"
CCO[C@H]1CC=C[C@H](C)O1,"[87.5983738730949, 87.9353462061002, None, None, None, None, None, None, None, None, 101.258617294134, None, None, 93.8489910221153, None, None, 85.9574378381358, None, 108.072110016125, 109.718066123107, None, 101.993430333134, None, None]"
NCCCCNN,"[86.7054285659951, 81.0340022240105, 87.5883337289775, 80.761035809022, 67.1208726760031, 67.6027995879991, 99.5781481920255, None, 90.4692275480163, None, 96.5592023930142, None, 97.2249894420098, None, 90.9542920050044, None, 78.1700511480004, 78.9494173259945, None]"
CC(C)/C=C/[C@H](C)O,"[74.097517737974, None, 97.8612835680084, None, None, None, None, None, None, None, 81.5529521670201, None, None, None, 106.544753110022, 108.089680268009, None, 101.549153961007, None, None, 104.511623950018]"
CC[C@H](C)OC(=O)NC,"[None, None, None, None, 101.526563637029, None, 103.041997871983, 97.2883678510281, None, None, None, 98.2723019630408, None, None, None, None, None, 107.09633352102, None, None, None]"
C[C@@H]1CCCNC1(C)C,"[None, None, None, None, None, None, 80.3908054990293, None, None, 99.2800814170289, None, None, None, 96.6771740850374, None, 98.0300834890459, None, 89.6609959560237, None, 94.9716046230275, None, None, None, None, None, None]"
C[C@@H]1NCCCC1(C)C,"[None, None, None, None, None, None, None, None, None, 99.4457437930031, None, None, None, 94.6164345289968, 90.4121242290178, None, 98.1373875280247, None, 97.6259676930318, None, None, None, None, None, None, None]"
CCC1=CCC(CC)=C1,"[76.2705814050163, 104.745057297964, None, None, None, 105.207531430974, 71.5686564679738, None, None, 100.458543319014, None, None, None, None, 115.299131168999, 79.8699730290245, None, None, None, 100.505606494002, None, None, 114.335277345007]"
CCCc1c(C)noc1C,"[89.3284161860073, None, None, None, 109.597584395054, None, None, None, 112.367409121052, None, 100.393282383036, None, None, 97.9384671750276, None, 89.9521601320376, None, 92.5989930940609, None, None, 89.0617248610386, None, None]"
Cc1cc2cn[nH]n2n1,"[None, None, None, None, None, None, None, None, None, None, 91.5811734960268, None, None, None, 115.779175554035, None]"
COC(=O)C/C(C)=N/O,"[93.7492170910105, 101.305052959981, None, 80.4278285300072, 93.0187966149998, None, None, 64.0874941698856, 98.3670558220156, None, None, 83.9368588580295, None, 89.8492486560121, None, None, 83.0244607720145]"
C=COCC/N=C/C,"[None, 101.574254321015, 68.5528482139904, 77.7226372309885, 76.7481157539878, None, 92.5531849369626, 115.603473034015, None, 108.383981989015, 97.1653760869819, None, 86.281232481996, None, 96.8051859209996, 90.8112199530089, None, None]"
CC(=O)c1cn[nH]c1C,"[86.0521916970036, None, 108.484383429011, None, None, None, None, 113.563441275029, None, 95.4246661210608, None, None, 114.79837898705, 108.993920737045, 89.9791430190765, None, None]"
CCOCCC(=O)C=O,"[88.3388344930089, 92.1384014880111, 85.0419022069861, 78.4210547480087, None, None, 73.3131314879925, None, 101.395414256039, None, None, 94.3409580780146, None, 93.4065971770194, None, 88.4649638020115, None, 87.5525657160322]"
C=C=C(C)CC(=O)O,"[None, None, 81.3854072640151, 73.0062795869825, 83.2729543360292, None, 111.210282525013, 89.3949321400177, None, 90.6279873250078, None, None, 82.8889188280001, None, None]"
C1=NCCN=C1,"[None, None, None, None, None, None, 100.757865112008, 76.4011032770435, None, None, None, None]"
CC[C@](C)(NO)C(=O)O,"[None, None, None, None, 62.0549925190235, None, None, 109.365406064998, 98.7648965280099, None, None, 97.7859824880202, None, 101.172021052032, None, None, 82.6686631690211, 70.4924785330157, None]"
Cc1cc2ncc(C)n2[nH]1,"[111.652048860968, None, None, None, None, None, None, None, None, None, None, 85.5928551090219, None, None, 119.588155184013, 114.576868310003, 86.0233262829695, None, None, None]"
CCOC1(CC)OCCO1,"[87.4126312089931, 89.9659653300028, 92.6385261610681, 90.8281626960375, 92.9108650670226, None, None, None, None, None, 101.399179310065, None, None, 93.5772796250522, None, 99.4419787390482, None, 100.733392261069, None, None, None, None, None, None]"
C[C@H](C(N)=O)N(C)C(=O)O,"[None, None, 104.757607477968, None, None, None, 99.9697138079999, None, 111.42112554898, None, None, None, None, None, None, None, None, None, None]"
CCN(C=O)CCOC=O,"[82.8795061929882, 95.5777783169596, 96.2310151859511, None, 95.0080001449713, 82.024211425936, 95.8695700019362, 102.36303313395, None, 100.500586421872, None, None, 90.9379767709742, None, 93.4354625908752, 92.632251070977, None, 99.3045542679672, None, 98.3714483849688]"
CONC(=O)C1CC1,"[55.2120068740005, None, 76.8936978419769, None, 97.7815899249956, None, None, None, 97.1283530560397, None, None, 87.1484499200181, 107.577005415019, None, None, None, None]"
C=CC(=O)OCCCOC,"[None, 104.440715433055, None, None, 95.5520504480245, 89.3422213840081, 87.2526164140047, 86.070389458029, 85.3437340360445, None, None, None, None, None, None, None, None, None, None, None, None]"
COC1=CC(=O)N[C@@H]1O,"[None, 107.900800059022, None, None, None, None, None, None, None, 97.1647485780192, None, None, 120.519378540017, 108.157451240016, None, None]"
C=CCOCCC(=O)OC,"[None, None, 72.3793980959958, 85.5834424739743, 82.8136177480118, 94.6233371279794, None, 101.764389547999, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C[C@H](O)C(C)(C)C,"[86.8874061759994, None, 85.6518409550513, None, None, None, 87.8788703960644, None, None, 95.0029800729483, None, None, 93.3589064930685, None, None, 107.748942881049, 99.8103265220457, None, None, None, None, None, None, None, None]"
Cc1cn(CCC#N)cn1,"[109.003333371985, None, None, None, 75.6493474950153, None, None, None, None, None, 90.9348392260178, None, None, 118.823849222017, 93.2804678680169, None, 92.9039624680044, None, 115.206887346017]"
COC(=O)CCOCCO,"[93.9807679119966, 101.955779792908, None, 94.4262993020132, 82.9686124709772, 86.2611521939397, 89.0943553289919, None, 97.4747380240213, 98.4341992850244, None, None, 93.7165866230215, None, 94.5938442050182, None, 95.8708250200044, None, None, None, 106.131852187994]"
Cn1nnnn1,"[None, None, None, None, None, None, 96.3163564100567, None, None]"
CCOC(=O)[C@H](O)CN,"[None, None, 101.925031852021, None, None, None, None, 89.0592148250092, 101.598099663026, None, None, 96.544769686015, None, None, 106.668999892029, 90.1441778860165, None, 99.4796292790245, None]"
CC[C@@H]1CO[C@H](C)C1,"[None, None, None, None, None, None, None, None, 99.9220231240133, None, None, 97.3850042370338, None, None, 91.8804952890201, None, None, 101.254852240037, None, None, 97.5111335460364, None]"
CC[C@@H]1C[C@H](C)O[C@@H]1C,"[88.7818558469605, None, None, None, None, None, None, None, None, 99.826014247006, None, None, 96.6533287430263, None, None, 96.3577720040234, None, None, 101.386001620991, None, None, None, 100.447248157007, None, None]"
C#C[C@H](C)OCC=C,"[None, None, None, None, 73.3357218120068, 96.3445943149854, None, 131.335751173031, None, 102.759618822019, None, None, 80.3700977020459, None, 106.510240115037, 109.669747930015, None]"
C=C(C)C(=O)O[C@H](O)CC,"[None, 104.128843459986, 102.413861363, None, 100.509999056991, None, None, None, 92.214330076962, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1NC(=O)N(C)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.94674532103, None, None, None, 105.219454102015, 93.8125955000288, None, None, None, None]"
Cc1cn(C)c(=O)[nH]1,"[109.05604412803, None, None, 71.8535455540036, None, None, None, None, 84.9596985280153, None, None, None, 92.9334553910369, None, None, 83.7216232710379]"
CC(C)(C#N)CNN,"[78.2158593050274, None, None, None, 69.7300550980145, 67.7847771980034, 64.9277287210471, None, None, None, None, None, None, 91.7499734170287, None, 76.0534632910294, 79.2123435970084, None]"
CCn1nnnc1CN,"[87.4797746720376, 100.438463030994, None, None, None, None, 107.498566790003, 80.0281052970176, None, 101.022046401018, None, None, 93.3356886600201, None, 79.597006614036, None, 101.128095422036, None]"
COC(=O)[C@H](C)C(N)=O,"[93.5320989769523, 101.37219642299, None, None, None, None, 104.202262013015, None, 99.678549631986, None, None, None, None, None, None, 115.123428649014, None]"
CON1CCC(O)CC1,"[53.9833442519993, 55.3525688900023, None, None, None, 96.458173443984, None, None, None, 95.4259211390219, None, None, None, None, None, None, 92.531222122018, None, None, None, None, None]"
CC(C)=CC[C@H](N)CO,"[98.682065340005, None, None, 101.218456718022, None, None, None, 99.4557839370134, 87.6008839090172, None, None, None, None, None, 106.130597170033, 84.6528466270053, None, None, 100.613538042015, None, 92.3567746200304, None, 106.025803167012]"
COCN(CO)C(=O)OC,"[85.8407211640025, 81.8347037079865, None, 94.856142966998, 93.1248456359461, 100.605380424965, None, 100.156711489956, 91.9765041659918, 95.7302630040026, None, None, 93.641913051996, None, 93.9305671919807, None, 106.086044031038, 98.5057353111292, None, None]"
C[C@H](O)[C@H](NC=O)C(=O)O,"[None, None, None, None, 98.3658008040544, None, None, None, 110.119044373986, None, None, None, None, None, None, None, None, None]"
C/C=C/CCCC(C)(C)O,"[101.52217107404, None, 99.843584499033, 72.8845428410045, 88.5666202600402, 83.6632649340425, 83.2880145520625, None, 96.603128023046, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/COC,"[102.484769879964, None, 115.969310780983, None, 96.9582981170054, 65.1266490740086, 84.2989315510071, 81.5705224190114, None, None, 106.957654032014, 108.208279468995, None, 108.574117215999, 74.723771719998, None, 95.2966542850273, None, None]"
Cc1c(N)ccc(O)c1O,"[105.628589970052, None, 104.847341265063, None, None, None, 113.031941152016, None, 114.345944998015, None, 90.0958596930315, None, None, 87.3511353270057, None, 112.580762181049, 111.786335787021, 71.3358506290266, 75.2050711230312]"
C=C(C)OC(=O)C(=C)C,"[None, 103.656956692036, 102.856255208024, None, None, None, None, 105.894026277024, 112.994918121038, None, 89.8097155890049, None, None, 110.376950573013, None, 88.8082112250366, None, None]"
O=COCCCCCCO,"[None, None, 95.5934660420626, 88.6105458900006, 88.9468907140075, 86.5033706680416, 88.0075097409537, None, 94.7820969050423, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CON1CCOCC1,"[52.7189136170171, 53.1832702769861, None, None, None, None, None, None, None, None, None, 93.3168633899963, None, 94.1570979410151, None, None, None, None, None]"
C[C@H](O)C[C@H](O)[C@H](C)O,"[None, None, None, None, None, None, None, None, 101.783842327021, None, None, None, 104.90883714705, 98.5207955270198, None, None, 105.645532713045, None, 101.665870635034, None, None, 107.003462189041]"
CC[C@H](O)[C@H](O)[C@H](C)O,"[88.6168209799848, None, None, None, None, None, None, None, 98.5095003650126, None, None, 96.7261197870208, None, None, 102.662982436013, None, 103.522669766018, None, 99.1125365140239, None, None, 101.975232572037]"
C[C@H](CO)OC(C)(C)C,"[None, None, 97.300290521998, None, 84.99797657699, 83.5547058769956, None, None, 100.806183305028, None, None, None, 92.7577528710168, None, 105.173645945023, None, None, None, None, None, None, None, None, None]"
C#CCCCC(OC)OC,"[None, 124.861113311005, 78.4041120050158, 90.3217629329249, 87.8167470050072, 88.7812283379977, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCC=C(C)C1,"[None, None, None, None, None, None, None, None, None, 94.7940195760122, None, None, None, 98.4423569020038, None, 83.1380399010131, None, 108.616787827998, 88.2127051840063, None, None, 86.4180294440074, None]"
NCCCNC(=O)O,"[85.9938333600439, None, None, None, 105.230121755024, None, 109.094322177005, None, None, None, None, None, None, None, None, None, 111.64389124406]"
CC/C=C/CCOCC,"[75.4083840389816, 99.1062614240041, None, 100.626715731018, 72.0530934159992, 86.1482005739752, 87.0518135339767, 87.3850208129915, 100.296645997031, None, None, 83.4555594549962, None, 106.37971824301, 106.68657014402, 85.3625593059969, None, 93.8383233689995, None, 93.6212052550127, None, 101.288110217024, None, None]"
COCCOCCCO,"[83.0319908800312, 85.3280463110127, 84.8982026460279, 86.5353736269964, 86.5127833030178, 88.5716403319918, 89.0134066680179, 97.1835738480073, 95.6693946310136, None, None, 94.4626948240283, None, 97.198634064005, None, 94.4746174949982, None, 99.4978270400142, None, 92.274570941024, None, 106.195858106011]"
OC[C@@H]1CC[C@H](O)CO1,"[None, None, None, None, None, None, None, None, None, None, 93.6990163710302, None, None, 98.6149218770318, None, 99.0692383930262, None, None, None, 96.52468939803, None]"
CCN1CCC[C@@H]1NC,"[80.3657051390213, None, None, None, None, None, None, 83.5747861649806, None, 99.6446641460359, None, None, 90.9844124370353, None, 89.6453082310276, None, 95.5213025070308, None, 97.4213997590133, None, None, 94.2719320880105, 90.5470386640338, None, None]"
CCn1ncc(C=O)c1C,"[84.3855277930382, 96.5447696859793, None, None, None, 107.53056974903, None, None, 111.716054779021, None, 100.868934205012, None, None, 90.8005523000715, None, 113.657567625041, 87.5594683150148, 89.6741736450261, None, None]"
C=C/C=C/CC(C)=O,"[None, 115.134723810986, None, None, 63.7348341119913, 85.2759630639659, None, 110.215053250994, None, 107.433933363024, 107.988651319014, 107.454013651009, 75.1203574079954, None, 94.6245921460119, None, None]"
C=CCCCC(=O)N(C)C,"[None, None, 75.6487199860169, 86.9922001789845, 85.2132121639816, None, 92.2733159229915, 90.6311248699999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCc1ncccn1,"[98.7906243969806, 80.6323964639901, 103.77806592898, None, None, None, None, None, None, None, 93.1085304019873, None, 92.0825531870094, None, 105.094579811009, 114.162084861016, None]"
NCc1ccc(O)c(N)c1,"[75.1592629660399, 94.5078754720212, None, None, None, 112.827373217997, None, 106.00446786103, None, None, None, None, None, None, None, None, None, None, None, None]"
O/C=C/CCC(O)O,"[110.373813028021, None, 99.6729020510002, 75.3399855580116, 88.9337130250051, 100.794888143021, None, 81.1224809930368, 107.64728642302, 108.301778310009, 82.2074440540085, None, 98.5126379100047, None, 94.4055915050298, None, None]"
CO[C@@H]1CCOC[C@H](C)O1,"[87.3166223319858, None, None, None, None, None, None, None, None, None, 96.2523504920042, None, None, None, 96.7995383400138, None, 92.4960816179997, None, 92.6604889760127, None, None, 100.944235285001, None, None]"
C=C=C[C@H](O)CC(C)C,"[None, None, None, None, None, 87.4873047800186, 87.9384837509852, None, None, None, None, None, 104.496563734021, 98.8038020860187, None, 95.3939181800314, None, None, None, None, None, None]"
Cc1cc(CN)ccn1,"[99.6973749020098, None, None, None, None, None, None, None, None, 91.1124242729975, None, None, None, 77.1911371080107, None, None, None, 111.803906038906, 105.468575174992]"
C[C@]1(CCO)CCCO1,"[None, None, 88.9123777190233, 96.397932580029, None, None, None, None, None, 100.73464727903, None, None, 99.4168783790403, None, 90.9768823290187, None, 105.557053944018, 96.5014715650173, None, 96.635758491035, None, 95.2339033850073, None]"
CC1=CN(C)CN1C,"[93.912996940025, None, None, 54.8285988749698, None, None, None, None, 80.8859100999207, None, None, 99.663489416024, 90.2847399020184, None, None, 83.3438628529929, None, 89.5492993540203, None, None]"
COC[C@H](CC=O)OC,"[86.336453274035, 84.9678561450304, None, None, 83.0978793250075, None, None, 84.8831424300659, 95.7509708010573, None, None, 92.8380740230637, None, None, 89.5417692460394, None, 87.6724199350506, 94.8931659980472, None, None]"
COC(=O)[C@H](N)O,"[None, 100.875209294997, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCCN(C)O,"[89.2104444939841, 87.5726460039815, 87.6837150969864, 88.0984985459736, 84.2418282319729, 67.6310374929635, 67.890826219021, 62.9360151550106, 100.11717842302, None, None, 97.0009687290047, None, 97.3241358640091, None, 97.1879664109962, None, 97.6460479810168, None, 95.1579747960207, None, 94.8799883090091, None, None, 71.0076634219991]"
CCc1cnncc1OC,"[78.7900300400045, 102.025433292018, None, None, None, None, None, 102.76150134905, 73.4185530000117, None, 100.969335645044, None, None, 86.835950438058, None, 107.917742802051, 105.711421158057, 97.6661282690731, None, None]"
COc1cnncc1C,"[None, 103.515767167, None, None, None, None, None, 104.267522948993, None, 97.7094263900351, None, None, 105.865160863025, 108.013124170024, 90.2019087140135, None, None]"
COCc1ccnnc1,"[85.3217712210286, 74.6340379330105, 99.0955937709954, None, None, None, None, None, None, 96.1814419750406, None, None, 81.0716527640225, None, 111.483248940038, 107.666111693044, 106.914983420014]"
CCC/C(C)=C/O,"[89.0780400950331, None, 97.954782409022, 99.3484798979989, None, 110.240781120036, 100.097725644033, None, None, 96.8585241860433, None, 85.220742272034, None, 85.2552552670182, None, None, 107.460288741029, 76.7048176330257]"
COC(=O)NCOC(C)C,"[103.011249931025, 100.681936523057, None, 103.333162048069, 96.6457986350453, 82.3781265020413, None, 85.6298781400354, None, None, None, None, None, 92.1070260381616, None, 93.1926166080603, None, None, None, None, None, None]"
C/C(N)=C\C(=O)C(C)C,"[99.970341317034, 105.440964779026, None, None, None, 80.4981095380081, None, None, 91.2316509830175, None, None, 91.6276091620166, None, 110.79800911202, 87.6360244130355, None, None, None, None, None, None]"
C[C@H](O)c1cnccn1,"[None, None, None, None, None, None, None, None, None, 102.100734372041, None, None, None, 105.235141827011, 106.008232915021, 107.637873788008, 107.425148237046]"
CCCC[C@H](NC)C(N)=O,"[89.1464385760387, 86.1883611499808, 88.1568568829333, None, None, 82.4565651270216, None, 102.775934056013, None, 98.8935358730418, None, None, 97.0392467780507, None, 95.8036815569956, None, 96.5177867990118, None, None, 93.2126968960096, 92.5707551890252, None, None, 114.745668231005, None]"
Cc1c(C=O)c[nH]c1C=O,"[111.470698759998, None, None, None, None, None, None, 110.333652452015, None, None, 88.5509325350084, None, None, None, 117.903293519023, None, 91.4337088810424]"
CCO[C@@H]1C=CC(=O)N1,"[87.5506831890013, 85.2094471099911, None, None, None, None, None, None, None, 101.583666955991, None, None, 93.3419637500043, None, None, 113.268512045025, 116.260474957033, 107.858756956021]"
COc1ccnc(C#N)n1,"[88.6394113039991, 108.377079390033, None, None, None, None, None, None, None, None, None, None, None, 115.851339089031, 107.699369670031]"
CC[C@@H]1CCO[C@@H]1O,"[89.51666888596, None, None, None, None, None, None, None, 100.103373225019, None, None, 97.5720019189897, None, None, 97.3693165120021, None, 93.6149301649928, None, None, None]"
CCCC1=COCC1,"[89.4231700450178, 71.8416228829624, 107.654189022003, None, None, None, None, None, 100.106510770011, None, None, 97.132745618993, None, 82.8908013549953, None, 114.511607374025, None, None, 82.0687645650019, None]"
CNC(=O)NCC(=O)OC,"[91.5711333520165, 96.719844697001, None, 95.4780043860688, None, None, None, 99.1734048870129, None, None, None, None, 100.977493262024, 102.401938691923, None, None, 98.7830942890709, None, None]"
CCc1nc(C)oc1CC,"[78.9105117680214, 108.646280750995, None, None, 112.187314038043, None, None, 111.633851099978, 75.2439766810044, None, 100.415245198052, None, None, 87.0348707910194, None, 89.2217396559913, None, None, 83.907993444031, None, 100.711429446053, None, None]"
CCO[C@H](CC)CC(=O)O,"[86.2209916179698, 88.1894873509579, None, None, 89.4940785619814, None, 94.4482621170291, None, 111.590552978981, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(=O)nc(C#N)[nH]1,"[107.410088021013, None, None, None, None, None, None, None, None, None, 91.2398086000326, None, None, 115.367529650004, None]"
CCc1nc(CO)c(C)[nH]1,"[None, 107.283331202976, None, None, 105.276557421013, 85.3023184420063, None, 111.574237744986, None, None, 99.4928069680269, None, None, None, None, None, None, 103.626836260005, 86.9570596750019, None, None, 87.6548496830236]"
C[C@H](N)CC1CCC1,"[None, None, None, 89.1407909950173, None, None, None, None, 100.365044478001, None, None, None, 98.6632400700169, None, 96.8949197080227, None, 95.9342034290227, None, None, 98.8113321939996, None, None, None]"
COC1=CC(=O)CNC1,"[67.1491105809675, 103.113533897981, None, None, None, None, None, None, None, 98.7699166000329, None, None, 112.67677105802, 77.7301673390409, None, 98.3080699760218, 74.9289671630149, None]"
CC(C)(O)C(C)(C)OO,"[83.421046460012, None, 96.1977572089994, 81.1243635199964, None, None, 71.5303784189991, 42.9674237569894, None, None, None, None, None, None, 104.02655949303, None, None, None, None, None, None, None]"
CC[C@H](OO)[C@H](C)O,"[89.8605438180193, None, None, 42.8908676590043, None, None, None, 99.5486552689929, None, None, 97.328528426998, None, None, None, None, 101.040871671006, None, None, 102.784719181991]"
C/C=C/[C@H](C)[C@H](O)CC,"[101.278070073014, None, None, None, None, None, None, 89.498471125006, 86.4964680690233, None, None, 106.12557709801, 104.785845383004, None, 99.4670790990205, None, None, None, 102.929046252019, 96.9840259860118, None, 98.9048310350133, None, None]"
C[C@@H]1CCc2ccoc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.523176745994, None, None, None, 97.8261430639901, None, 88.0125298130123, None, 117.865015470012, 117.588911509996, 84.5518176780107, None]"
Cc1[nH]c(CO)nc1CO,"[112.223082050989, None, None, 105.720833792997, None, None, None, 105.704518559003, 85.2602753390055, None, 87.3768631960121, None, None, None, None, None, None, None, None, 103.656956692]"
OCC1=COC=C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 80.5577228930359, None, 113.609876941019, 114.299509332025, 114.433796258043, None, None]"
O=C1C=C[C@](O)(CO)O1,"[None, None, None, None, None, None, None, None, None, 117.496667687015, 115.589667836014, None, 97.8085728120345, None, None]"
C1=Nc2cn[nH]c2CNC1,"[None, None, None, None, None, None, None, None, None, None, None, 96.2523504921112, 114.477094379112, 97.9284270311243, 75.9637295041133, None, 92.8449766221176, 72.7025652311072, None]"
CC(=O)N(C)CC(N)=O,"[None, None, 91.9520313150179, None, None, 81.4130176599454, 104.75133238802, None, 97.7740598170146, None, None, 92.2017798969937, None, None, None, None, 116.212156764012, None]"
CCCCC(N)(CO)CO,"[89.556829462037, None, 88.6375287770038, 80.5727831090336, 89.6340130690918, 81.6953967100528, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCNC,"[None, 124.658427904035, 70.9888381520109, 84.1131888870123, 82.2494871570093, 131.638838020015, 88.3532672000081, None, 89.8649363810082, None, 92.6893543900112, 91.8472373120149, None, None]"
OCCN(O)CCO,"[96.4751161870125, 83.9261912050208, 70.8840441489545, 61.8472870400128, None, None, None, None, None, None, None, None, 68.4618594090061, None, None, None, None, None]"
CO/C=C\C=C\CO,"[55.7755099559689, 100.46795595399, None, None, None, 98.2999123589711, 74.6371754780026, 95.9480086269879, None, None, 107.430168308998, None, 98.9525217189999, None, 74.4821807550015, None, 103.456153812008]"
C=CCCC(=O)N(C)OC,"[None, 99.4633140449944, 71.6646653449811, 87.8550250540176, None, 75.717745976021, 75.2703320590091, 60.109087110014, 54.2412504510259, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCC[C@@H]1CCCN1,"[None, 99.1840725400217, 75.0249760400222, None, None, None, None, None, None, 109.85737312104, None, 105.299147745028, 83.9431339480137, None, 97.8901489820425, None, None, 96.5403771230261, None, 96.0659803190467, None, 89.340966366047, None, 91.065361098045]"
CCCCCCC(=N)N,"[89.2468400158922, 86.0226987740067, 88.1970174590102, 87.5029925050147, 83.7950418239595, 94.8442202959924, None, 99.1150465500176, 100.164869107007, None, None, 97.1107828040128, None, 95.3606602030083, None, 97.5650993200071, None, 96.098610787, None, 91.6401593420206, None, 95.4309412110092, 102.25447407701, None]"
CNC(=O)C=C1CCCC1,"[97.2576199100344, 96.907469887991, None, 102.016648166004, None, None, None, None, None, None, 91.5880760950094, None, None, None, 108.685186309004, 82.7671820819864, None, 96.8353063530305, None, None, None, None, None]"
Cc1cc([C@H](C)O)no1,"[113.016880936018, None, None, None, None, None, None, None, None, 90.3387056760248, None, None, 119.837903766025, None, None, None, None, 105.097717356037]"
COC1(OC)OCCCO1,"[None, 96.0245647249729, None, None, None, None, None, None, None, None, 96.6489361798947, None, None, None, None, None, 95.4215285759973, None, 99.704277501028, None, None, None]"
CCn1nnc(N)n1,"[None, 86.1908711859745, None, None, None, 116.726714144033, None, None, 102.004097986036, None, None, None, None, 97.4006919620299, None]"
C=C1C2N=NC1C2=C,"[None, None, None, None, None, None, None, None, None, None, None, 112.398157062082, None, None, None]"
CCC[C@@H]1CC=C[C@@H]1O,"[89.3233961139843, None, None, None, None, None, None, None, None, 99.6189362770295, None, None, 97.1308630920334, None, 97.6824435030319, None, None, 85.8030706240262, None, 111.550392403046, 113.247176739043, None, 104.057307434024]"
C=CCCOCC(=O)O,"[None, None, 73.9130300920117, 87.2130833469975, 79.0830767430137, 88.7002796769881, None, 109.416861803011, 109.572484035046, None, 106.330145032028, 85.3456165630397, None, 95.2408059840256, None, 84.4702415080383, None, None]"
C[C@@]12CCCO[C@@H]1C(=O)C2,"[None, None, None, None, None, None, None, None, None, None, None, 97.3191157920218, None, None, 96.21783749702, None, 94.8159823910281, None, 95.9756190230252, None, None, 93.1273556720111, None]"
C=C[C@H](C)OC(=O)OC,"[None, None, None, None, 104.258110314016, None, 103.061450651006, 92.9190226840377, 109.817212545035, None, 107.450876106017, None, 101.660850563011, None, None, 98.6099018050088, None, None]"
CN1CC1(C(N)=O)C(N)=O,"[80.9699963059938, None, None, 93.9970831460624, None, None, None, None, None, None, 96.0597052290269, None, None, 105.397666658029, None, None, None, None, None]"
CCCCc1cc(N)on1,"[89.3955596489805, 87.8569075810128, None, None, None, None, 114.553022968027, None, None, None, 99.7262403160083, None, None, 97.125215511012, None, 97.2256169510082, None, 89.3779893970605, None, 120.25582476004, 88.1060286540259, None]"
CC(=O)c1[nH]ccc1O,"[88.6205860340109, None, 109.568718980985, None, None, None, None, None, None, 94.939601664037, None, None, 86.8221452400215, 117.575106312031, 118.449226349035, 80.1561171330155]"
CC1(O)CC(=O)NC(=O)C1,"[87.347997781978, 96.395422543964, None, None, None, None, None, None, None, None, 101.433064796158, None, None, 106.230998610029, None, None, 121.430521608035, None, None]"
Cc1cc(=O)c(O)c[nH]1,"[105.888378696002, None, None, None, None, 120.776657229973, None, None, None, 91.8120968080145, None, None, 115.019262155027, 90.6022594560014, 114.532942680007, 86.0057560310138]"
Cc1c[nH]cc(O)c1=O,"[118.954371094044, None, None, None, None, 120.422742154011, None, None, None, 90.2037912410444, None, None, 112.282695406017, 85.5420268800432, 114.740648159017, 90.3274105140176]"
C=C[C@H](C)[C@H](O)CC,"[None, None, None, None, None, None, 89.5317291019934, 109.302027656016, None, 103.987026426023, None, 99.3993081270133, None, None, None, 102.759618822019, 96.9589256260038, None, 98.7523463480059, None, None]"
Cc1ccc(CN)[nH]1,"[110.110886757007, None, None, None, 103.584793157004, 74.0818300130136, None, None, 86.4462673490074, None, None, 117.332260329038, 117.374303432003, 81.9037296979905, None, 100.579652555994, None, None]"
CCCCCC(CN)CN,"[89.1414185040157, 87.523700301998, 86.1896161679777, 85.7108268009737, 86.1281202859902, 79.0504462749891, None, None, None, 100.033719726017, None, None, 97.0147739269698, None, 97.3454711700266, None, 95.7867388140384, None, 95.7955239400162, None, 95.1818201379962, None, None, None, None, None, None, None, None]"
C#C[C@H](C)OC(=O)OC,"[None, None, None, None, 104.174651617013, None, 103.378970205024, None, 131.91117692604, None, 102.966696792031, None, None, 98.7787017260107, None, None]"
C=C[C@H](OC)C(=O)OC,"[None, None, None, 87.3705881059923, None, None, 98.7843493069964, None, 109.881845972014, None, 108.476853320995, None, 96.5378670869968, None, None, 98.3199926469917, None, None]"
CCCC(=O)CC(N)=O,"[89.5311015930306, 82.7113337809847, 86.0051285219441, None, None, 82.6285025929798, 104.156453856023, None, 100.280958272035, None, None, 97.6316152740176, None, 89.5668696060117, None, 90.3048201900033, None, 116.139993229016, None]"
COc1cc(CCO)on1,"[73.0414200910008, 108.126075789953, None, None, 110.409581040966, 75.3180227429601, None, None, None, None, 98.1744105590383, None, None, 119.704244349041, 88.1242264150157, None, 93.8973092149933, None, None]"
CCc1onc(OC)c1C,"[None, 110.044370802996, None, None, None, 108.808178073014, 71.6797255610144, None, 112.980485414038, None, 100.629225767047, None, None, 85.6982766210411, None, 98.3375628990187, None, None, 90.4372245890257, None, None]"
C/C=N/[C@H](C)N,"[91.1155618179896, None, None, None, None, 90.7428214720033, None, None, 95.6242139830207, None, 101.874203623007, None, None, 100.510626566025, None]"
CCCCC1=CC(=O)NC1,"[89.4212875179868, 88.3011839529969, 75.6248746439701, 106.433684016981, None, None, None, None, None, None, 100.260250475015, None, None, 96.7775755250336, None, 97.771549781021, None, 84.6729269149903, None, 117.584518947007, 107.167869547018, 76.5397827660144, None]"
COC(=O)CCN(C)O,"[None, None, None, 94.4909327289927, 81.7129669619728, 67.9912276589815, 70.0005114770093, 64.3428903329899, 98.233396405032, None, None, 93.6538357230016, None, 93.9619426420085, None, 95.4347062649997, None, None, 71.070414322019]"
CC(C)N1CCC(=O)O1,"[86.5121557939837, None, 70.5859773739936, None, None, None, None, None, None, None, None, None, 93.58606475103, None, None, None, 92.4490184430116, None, 95.3412074240218, None]"
Cc1c[nH]c(=O)c(O)c1O,"[108.885989189032, None, None, None, None, None, 120.79046242801, None, 116.992777960039, None, 89.6139327810355, None, None, 113.703375782068, 89.8304233860596, 79.3227851810506, 83.2164785260648]"
CNC(=O)Cn1cnnn1,"[100.378222166967, 103.260371003967, None, 83.5672560569996, 99.0027224389801, None, None, None, None, None, 93.2145794230405, None, None, 109.854235576013, None, None, 120.284690174003]"
C=CC(C=C)=CC,"[None, None, None, None, None, 101.953269756986, 109.775796950997, None, None, None, None, None, 105.704518559003, 78.7015512710139, None, None]"
NCCCCCCN=C=O,"[None, 81.0340022240105, 87.8600451260049, 87.8198845499993, 89.6678985550063, 82.4283272220215, 93.5364915400482, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC[C@H](O)C#N,"[89.4564280220408, 87.0926016190164, 88.3080865520152, 90.4071041569948, None, None, None, None, 100.277193218044, None, None, 96.4669585700331, None, 96.6018730050492, None, 97.6146725310247, None, 98.7134407900328, None, None, 105.582781813025]"
C/C(=C\CCO)CO,"[None, None, 101.353371153002, 72.6787198889891, 97.3994369439974, 94.1752957020048, 82.0053861559836, 87.7314057810087, None, None, 106.212173340005, 84.8065863320095, None, 93.8213806260066, None, 105.575879214007, 81.2655530449967, None, 102.718203228016]"
CCCN[C@H](C)C(C)=O,"[89.5599670069577, 82.0932374159758, 84.0360052799219, None, None, None, 83.8847756110183, None, 100.115923404987, None, None, 97.0448943590008, None, 92.0718855340006, None, 94.0491663930023, None, 101.045264233995, None, None, 94.5969817500103, None, None]"
CC(=O)C1(C)C(C)=C1C,"[84.1426818100449, None, 86.577416730033, 79.0372685860224, None, None, None, None, None, 95.1711524850231, None, None, 97.4860331860284, None, None, None, None, None, None, None, None]"
CC(=O)[C@]1(C)C=C1C,"[82.7853798430475, None, None, None, None, None, 102.068731413015, None, 94.8071972650146, None, None, 96.2134449340311, None, None, 105.38699900502, 85.6687836980442, None, None]"
CCCN(C)[C@H](C)C(C)=O,"[88.8508818369645, 79.5775538349781, 79.1621428769924, 78.421054747973, None, None, None, 83.7661764099611, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=N)N1CC1(C)C,"[88.5484224989078, 76.5297426220041, 102.233138771028, None, 94.2562443629788, None, None, 93.5597093730252, None, None, 99.7199652259884, None, None, 94.6892255729914, None, 98.8527477880378, 101.78446983602, None, None, None, None, None, None, None]"
CC[C@]1(C)[C@H](C)N1C#N,"[88.3438545650319, None, None, None, None, None, None, None, None, 99.7023949740328, None, None, 96.4851563310228, None, 98.6500623810145, None, None, None, 98.6601025250248, None, None]"
CCOC1=NCC(C)(C)N1,"[90.5175457410013, 70.1988043209724, 110.170500111963, None, None, None, None, None, None, None, 101.350861117009, None, None, 96.4399756829942, None, 88.5597176609863, None, None, None, None, None, None, None, 93.9155069760187]"
Cc1cc(O)cc(C#N)c1,"[103.789988600021, None, None, 113.062689093009, None, None, None, None, None, None, 90.4792676920266, None, None, 112.081892526024, 90.9298191539948, 113.880960828976, 113.875313247991]"
CCN(CC)/C(N)=N/C#N,"[81.8102308569769, 85.2690604649833, None, None, 103.857132062994, 109.685435655011, None, None, None, 99.6691369970454, None, None, 90.451657296025, None, None, None, None, None, None, 106.51337766003, None]"
COC1=NC=CN=C(C)C1,"[65.1046862589927, 105.147290567019, None, None, None, None, None, None, None, None, 98.2904997240305, None, None, 106.685315125988, 107.052407891024, 87.1842179330347, None, None, None, None]"
COC1=NC=NC=CC1,"[71.5768140849889, 105.497440588955, None, None, None, None, None, None, None, 98.6456698180255, None, None, 102.622821860007, 104.662853619029, 110.095199032011, 82.4019718440167, None]"
COC1=NC=NC=C(C)C1,"[69.2173802450247, 105.474222756014, None, None, None, None, None, 102.866295351963, None, None, 98.5986066430017, None, None, 102.846842573013, 104.770785167006, 83.5998865250242, None, None, 82.8443656890055, None]"
C[C@H]1C(=O)N[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, 110.947983762998, None, 100.370692058986, None, None, None, 110.063196072985, None, None]"
O=CNCCCCCO,"[None, 104.103743099978, None, 87.1722952619935, 92.0988684209682, 92.117693690992, 90.3487458199994, 99.3836204020172, 94.2135737510152, 113.239019122028, 92.3253991700026, None, 98.5622111210222, None, 97.5494115950111, None, 96.344594315021, None, 92.417015484021, None, 106.500827480026]"
CN(CCCCCO)N=O,"[69.4031229090195, 69.6359287480024, 79.1389250439797, 86.0007359589908, 88.6576090650244, 86.4042242460065, 95.5093798359895, 42.6944573420009, None, 89.8147356610279, None, None, 86.9482745490241, None, 95.9097305780489, None, 93.3413362410059, None, 95.5903284970349, None, 92.9058449950353, None, None]"
CNC(=O)CC[C@H](C)O,"[96.2768233430138, 97.9911779309658, None, 87.3956884660002, 86.7324114529983, None, None, None, 91.8911629420289, None, None, 105.381978932997, 89.9490225870099, None, 95.9203982310219, None, None, 98.4065888890228, None, None, 104.466443302025]"
CC[C@H](O)CCNC,"[90.5646089159895, None, None, None, 85.0933579449989, 85.6097978520148, 83.555333385994, 99.8944127280474, None, None, 98.6155493860303, None, None, 106.754968625026, 99.488414405038, None, 90.8275351870391, None, 93.5942223680451, 93.0206791420307, None, None]"
CC(C)/C=N/CCO,"[76.3145070349768, None, 88.2961638810096, None, 77.7163621410044, 77.1578791309876, 98.0093756919912, None, None, None, 82.0342515700177, None, None, None, 95.1460521250151, 85.1805816960283, None, 95.1818201380318, None, 104.297015872025]"
C=C(C)C#C[C@H](O)CC,"[None, None, 133.823824358027, None, None, None, None, None, 111.281818551011, None, 89.1878541700055, None, None, None, 104.98727577203, 98.4599271540308, None, 99.6170537500342, None, None]"
CCO[C@H]1CC[C@@H](O)CO1,"[88.5559526069957, 86.0810571110021, None, None, None, None, None, None, None, None, None, None, None, 94.4802650760196, None, None, 99.0466480690119, None, 98.7065381910145, None, None, 103.542122545005, 96.1638717230136, None]"
CNC(=O)c1ncn[nH]1,"[104.727487045973, None, None, 111.690326910014, None, None, None, None, None, 91.8729651810035, None, None, None, None, 115.978095907032]"
CNCNc1ccccc1,"[None, 76.4130259480134, 70.5646420680118, 99.8705673860006, None, None, None, None, None, None, 90.7986697730406, None, None, None, 87.332937566016, None, 88.8753546880097, 111.660833987017, 110.440956490923, 112.096325232988, None, None]"
OCC1CNC1,"[95.8846302180052, 87.4615769110122, None, None, None, None, 103.633111350025, None, None, 98.2315138780011, None, None, 93.1361407979532, None, None]"
COC(=O)C1(C)CC=CC1,"[None, 99.8454670260283, None, 88.2497282150198, 77.5795651790644, None, None, None, None, None, 98.1323674560374, None, None, 101.260499821023, None, None, None, None, None, None, None, None]"
CC(C)C/C(N)=C/C#N,"[87.8468674370025, None, None, 102.736400989006, 111.154434224012, None, None, None, None, None, None, 95.2834765960249, None, None, None, 89.5392592100457, None, 96.2925110680455, None, 110.844444778045]"
CC1=NN(C)CO[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 85.1059081250029, None, None, 92.4521559880036, None, None, 87.642927012018, None, None, None]"
CCCC=C=CC(C)=O,"[89.8912917589416, 76.5705307069367, None, None, None, None, 86.5441587530456, None, 99.9201405970181, None, None, 97.1063902410238, None, 86.3402183280255, None, None, 90.9266816090384, 95.2483360920422, None, None]"
CC[C@@H]1CN(C)C(=O)O1,"[91.1864703350246, None, None, None, 93.1493184869913, None, None, None, None, 100.433442959006, None, None, 98.3745859299966, None, None, None, None, 93.360161510994, None, None]"
CC1(c2cc(N)no2)CC1,"[None, None, None, None, 111.558550020026, None, None, None, None, None, None, 98.7956444690393, None, None, 119.528541829021, 94.8680656380393, None, None, None, None, None]"
C#CC(C)(C)C(=O)OC,"[None, 109.274417260014, 70.4065098000187, None, 75.7077058320106, None, 98.8263924099973, 91.3207572610066, 131.611227624013, None, None, None, None, None, None, 97.1521983980152, None, None]"
CCC1=CCCC[C@@H]1N,"[76.2467360629695, 98.6500623809788, None, None, None, None, None, None, None, 98.7090482270082, None, None, 85.0964954900266, None, 106.952633960026, 81.7970531680102, None, 95.8312919530329, None, 97.2375396220138, None, None, 99.1702673420208, None]"
CC(C)C/C=C/CO,"[88.2616508859184, None, 72.9065056559847, 100.448503175004, None, 97.4245373040053, 81.0107843909978, None, None, None, 95.4930646020307, None, None, None, 84.5499351510154, None, 106.067846270013, 108.066462435032, 80.659379351029, None, 103.349477282028]"
CCC[C@H](O)CC=O,"[91.6859674990476, 91.8955555050178, None, None, None, 87.051813534048, None, 100.104000734018, None, None, 99.3032992500417, None, 101.03773412605, None, None, 107.717567431021, 93.0583296820427, None, 91.1638800110459]"
CN(C)C[C@@H]1CCCN1C,"[78.5415364759899, None, 78.4888257199803, None, None, None, None, None, 77.9008497869666, None, 91.5265802129863, None, None, None, None, None, 90.2307741280119, None, None, 96.13877136297, None, 95.8996904340029, None, 89.6672710459008, None, 90.233911673004, None, None]"
CCCCC(=O)NOC,"[89.2298972729707, 87.7433284519786, 84.9873089240169, 87.3059546789771, None, 77.7006744160083, None, 55.403397118981, 99.0196651820087, None, None, 96.9840259860118, None, 97.8895214730085, None, 92.0794156420173, None, 86.9984752690043, 97.1553359430073, None, None]"
COC(C)(OC)[C@H](C)N,"[None, 89.7362970360119, 87.9064807919947, None, None, None, None, None, None, None, None, 100.605380425036, None, None, None, None, None, None, 100.15545647203, None, None, 98.9914272770443, None]"
C#CC(=O)OC(C)C,"[None, 120.194328878017, None, None, 96.3740872380179, 88.8420967109867, None, 131.999028186033, 97.1666311050501, None, None, None, None, None, None]"
CCc1c(O)ccoc1=O,"[76.2931717289593, 107.190459870961, None, 115.178021931983, None, None, None, None, None, None, 98.7592489470241, None, None, 86.5918494370322, None, 86.2310317620158, 117.052391314995, 110.850719867994]"
CCC[C@@H]1O[C@@H]1C(=O)O,"[89.4325826800297, 85.8162483129929, None, None, None, None, None, 110.769143698021, None, 99.977871425015, None, None, 96.8679368210195, None, 95.5777783170309, None, None, None, 113.364520922032]"
N#Cc1ccnc(=O)[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 102.705025539014]"
CC(C)c1nnn(C)n1,"[79.6804653110036, None, 110.438446455, None, None, None, 101.263637366015, None, None, None, None, None, 86.123727723037, None, None, None, 94.7569965450343, None, None]"
COC(=O)c1nnn(C)n1,"[94.7877444861707, 101.10048502607, None, 109.429411983087, None, None, None, 108.005594062114, None, None, 97.8631660951107, None, None, 95.4604341341131, None, None]"
C/C=C/[C@H](O)C(=O)OC,"[103.362027461889, None, None, None, None, None, 101.98213517102, None, 87.2325361260198, None, None, 107.67552432802, 109.444472199013, None, 110.089551451025, 98.8376875720045, None, None]"
O=CC1CCC(=O)CC1,"[None, 82.5858319809805, None, None, None, None, None, None, None, 89.1401634860189, 85.6261130860092, None, None, None, None, None, None, None, None]"
C=C(C)C(C)(C)C(=C)C,"[None, 97.9780002419991, 80.4046106969945, 73.0822081760048, None, None, None, None, None, None, 88.3733474880287, None, None, 100.413362671021, None, None, None, None, None, None, None, None, None, None]"
NC[C@H](O)C=O,"[88.5264596840345, None, None, None, None, None, None, None, None, None, None, 89.7990479360318]"
CC1(C)OCCN1N=O,"[80.1831000200187, None, None, None, None, None, 42.2351207539835, None, None, None, None, None, None, None, None, 93.8778564360067, None, 90.8231426240145, None]"
CC(=O)C/C(C)=N/N,"[85.6844714230046, None, None, 87.2664216120056, 97.8035527400115, None, 65.8602070950827, 94.8184924270217, None, None, None, None, 86.4224220070319, None, None, 89.3880295410351, None]"
CC(C)C#CCCO,"[77.6423160789773, None, 124.26372474298, None, 125.678130028976, 76.9890792099858, None, None, None, None, 85.0124092839892, None, None, None, 89.5166688859957, None, 94.2713045790121, None, 103.933060652017]"
CC1(CN)CNC1,"[90.6995233510412, 82.1352805190123, None, None, None, None, None, None, None, None, 90.3650610540296, None, 98.5471509050246, None, None, None, 93.144298415004, None, None]"
COC(=O)/C=C(/N)CO,"[None, None, None, 113.733496214028, None, 110.766633662028, 94.5467810299943, None, 97.1095277860159, None, None, 113.180033276034, 93.4348350820195, None, None, None, 104.220459774004]"
C=CC(=O)c1ccoc1,"[None, 94.4451245721083, None, None, None, None, None, None, None, 110.339927542106, None, 104.573747341111, 117.87505561413, 117.644759811105, 116.117402905144]"
C/C=C/[C@H](O)C(C)C,"[101.623200022999, None, None, None, None, 88.8640595260383, None, 86.9589422020328, None, None, 106.299397091035, 107.587673068028, None, 104.387377168011, 95.8808651640147, None, None, None, None, None, None]"
C[C@H](C(=O)NN)N(C)C,"[None, None, None, 82.5030007930113, 83.976391925001, None, None, None, 100.642403456014, None, None, None, 83.5992590160258, 88.4580612029932, None, 91.6288641800134, None, None, None, None, None]"
COC[C@](C)(N)CO,"[83.9067384260342, 87.639789467026, None, None, None, None, 99.5750106470334, 95.6505693610254, None, None, 94.7017757530311, None, 102.319735013024, None, None, 101.872948605046, None, 92.1208312360197, None, 106.99342204503]"
CC[C@](C)(N=O)C(C)=O,"[88.6268611239951, None, None, None, None, None, None, None, None, None, None, 96.8152260650099, None, 98.9023209989839, None, None, 94.1495678329985, None, None]"
CC(C)(C)N(O)CCC#N,"[85.5213190830598, None, None, 66.0346545970346, 62.9843333480313, 68.0244856360402, 77.7351874110282, None, None, 99.7199652260241, None, None, None, None, None, None, None, None, 70.4736532630275, 96.1274762009985, None, 92.8681944550233, None]"
CCOCC(N)(CO)CO,"[88.5747778770196, 86.2398168879936, 88.8333115850089, 80.7183651970227, 92.78473575802, 83.2133409810014, None, None, None, 101.465067755148, None, None, 94.7005207350342, None, 95.3230096630321, None, 103.925530544071, None, None, None, None, None, None, None]"
Cc1cc(C(C)(C)C)n[nH]1,"[110.580263488999, None, None, 102.755853767993, 76.9219357470126, None, None, None, None, None, 89.1828340980182, None, None, None, 100.600987862011, None, None, None, None, None, None, None, None, None]"
COC/C=C\C=C\C(=O)O,"[85.6424283200394, 64.7714789800136, 96.593087879, None, 116.744284395988, None, 108.364529210029, None, 110.859504994007, 95.768541053013, None, None, 72.4070084920331, None, 106.909335839029, 95.6963775180168, 99.7814611080115, 112.307795766025, 113.135480137004]"
CCCc1c(C)o[nH]c1=O,"[89.8354434580113, None, None, None, 111.656441423993, None, None, None, None, None, 99.2436858950138, None, None, 97.8110828480281, None, 88.3444820739946, None, 90.5156632140417, None, None, 88.6180759980172]"
COCN(C)CCC(C)C,"[83.8559101970199, 81.724889633014, 81.3220288549967, 80.4987370470065, 80.3989631160444, 80.8739874289865, 86.0584667870234, 88.5484224990148, None, 94.9496418080473, None, None, 95.3311672800471, None, 91.7907615020327, None, None, 92.0486677010593, None, 97.6843260300272, None, 96.1481839980532, None, None, None, None, None, None]"
CN(O)N=O,"[78.925571984019, 52.4622624359873, 33.4732125869899, None, 88.1712895899682, None, None, 80.0626182920375]"
CN1CNCN(C)C1=O,"[92.5525574280355, None, None, None, None, None, None, None, None, 92.5582050090569, None, None, 90.8833834880407, None, 95.6135463300119, None, None, None, None, None]"
COCC(C(C)=O)C(C)=O,"[84.5229522639765, 84.4325909680263, 75.9436492160213, 72.9548238490054, None, None, None, None, None, 95.7020250990026, None, None, 93.0533096100197, None, 88.2785936290183, None, None, None, None, None, None]"
COc1ccncc1C,"[73.9695059020118, 103.682684561007, None, None, None, None, None, 106.896158149991, None, 97.3636689310163, None, None, 111.786335787021, 105.839432994019, 106.199623160001, 90.0814269859966, None, None]"
CCCn1ccc(=O)cc1,"[90.4315770080043, 82.0907273799821, 78.6984137259862, None, None, None, None, None, None, None, 100.440345558024, None, None, 97.771549781021, None, 92.3009263190288, None, 110.41271858603, 114.38861561005, None, None]"
CCOC(=O)[C@]1(C)CO1,"[90.4158892829726, 94.3390755509837, 99.8304068099593, None, None, None, None, None, None, 101.556684069024, None, None, 96.2259951139994, None, 99.308319322029, None, None, 102.403193710027, None]"
CN1CCCOC1=O,"[95.2702989069868, None, None, None, None, None, None, None, 93.5088811440109, None, None, 90.1962611329921, None, 98.5954690980096, None, 95.0054901090133, None]"
CCc1nc(CC)c(C)[nH]1,"[77.1892545810154, 106.631349351981, None, None, 106.202760704993, 78.667038275994, None, 111.261110754028, None, None, 99.4288010500458, None, None, 84.9659736179995, None, 86.9972202510075, None, 100.232012570015, None, None, 86.5090182490273, None, None, 87.5877062200148]"
C[C@H]1CCC[C@@H](C)N1O,"[None, None, None, None, None, None, None, 63.9375195190146, None, 101.030831527032, None, None, None, 98.6017441880294, None, 97.7659022000352, None, 98.6017441880294, None, None, 101.018908856026, None, None, None]"
CC(C)(C)CC(=O)CC#N,"[83.4932099950082, None, None, 77.459710960046, 85.6712937340022, None, 72.8305770670337, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN1C(=O)CN(C)C1=O,"[85.8212683850159, 109.145777914982, None, None, None, None, 93.5647294450126, None, None, None, 101.978997626028, None, None, 94.6710278120374, None, 82.6818408580592, None, None, None, None]"
NCCN(C=O)CCO,"[92.657978940019, 81.1306386100162, 100.36316195097, 99.9496335199793, None, None, 85.7716951739984, 102.149680073989, 103.082158448025, None, 89.7701825219977, None, 95.0387480860007, None, 98.887260783022, 94.5367408860197, None, 92.5544399549951, None, 110.152929860008]"
C=C[C@H](C#N)N(C)C,"[None, None, None, None, None, 81.5171841540391, None, 110.003582718028, None, 107.299646437006, None, 92.8449766220106, None, None, None, None, None]"
CN(/C=N/C#N)CC#N,"[88.8157413330176, 108.579137287986, None, None, None, 77.0737929249859, None, None, 94.1847083370167, None, None, 107.519274586987, 82.7696921180157, None]"
Cc1nn(C)c(N)c1N,"[108.158078748979, None, None, 76.0860937589827, None, 107.986141282914, None, None, None, 90.5646089160252, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCC=C1N,"[None, None, None, None, None, None, 102.656707346029, None, 99.5411251610476, None, None, None, 97.439597520003, None, 96.3797348190036, None, 81.0471799130129, None, 109.686063164009, 86.7374315250213, None]"
CCC1(CC)OO1,"[88.9368505700328, 96.4343281019728, None, None, None, None, None, 100.055682541033, None, None, 96.7894981960035, None, None, None, None, None, None]"
CCCCC1(C)OO1,"[89.6120502540046, 87.4640869470059, None, 96.4857838399856, 98.2020209550042, None, None, None, 99.8893926560601, None, None, 97.2394221490447, None, 96.7825955970209, None, 96.7957732860233, None, 99.9483785020538, None, None]"
CCCC1(C)OO1,"[89.1056504910347, None, 96.5190418170086, 98.1838231940145, None, None, None, 100.423402815032, None, None, 96.5353570510388, None, 96.9903010760316, None, 99.9000603090331, None, None]"
CC[C@H](C)[C@@H]1CC(=O)N1,"[88.296791390008, None, None, None, None, None, None, None, None, 98.5778988460183, None, None, 95.951773681014, None, None, None, None, None, None, 99.8649198050148, None, 107.743295299992]"
COC(=O)Nc1ncc[nH]1,"[None, 102.509870240007, None, 89.1257307790553, 122.867517218009, None, None, None, None, None, None, None, None, 98.4636922079856, 116.230354525037, None, 93.7341568750128]"
OC[C@@H]1NC[C@H](O)[C@@H]1O,"[97.0888199889969, None, None, None, None, None, None, None, None, 103.06584321403, 91.1030116380213, None, None, 94.4131216130108, 91.9394811350139, None, None, 101.718581391008, None, None]"
Cc1ccc(C)n1C=O,"[110.344947613987, None, None, None, None, None, None, None, None, 86.1657708260022, None, None, 117.409443936021, None, None, None, None, 92.457176059991]"
C=C=C(C(=C)C)[C@H](C)O,"[None, None, None, None, 92.3448519489892, None, None, None, None, None, 106.675902491012, None, 87.3781182140089, None, None, None, 101.277442564016, None, None, 102.893905748036]"
CCc1c[nH]c(C(C)=O)c1,"[79.3146275639998, 106.928161108981, None, None, None, 110.019270442953, None, None, None, None, 100.033092217018, None, None, 87.7282682360166, None, 117.760221467027, 97.8801088379966, 95.0619659190134, None, None, 116.882963884995]"
CN(C)Cc1nnnn1C,"[81.0534550030328, None, 72.875757714991, 106.718573103047, None, None, None, None, 99.273178817975, None, 92.4414883350306, None, None, None, None, None, 86.1544756640307, None, 95.3217546450352, None, None]"
CC(=O)/C=C(/C)C(C)=O,"[None, None, 90.8752258709543, None, None, 87.2312811079516, None, None, 94.6057668759881, None, None, 106.236646191015, 85.7064342380205, None, None, 94.6352597990206, None, None]"
CC[C@H](C)CCCCC#N,"[88.5910931109784, None, None, None, 87.5588408060163, None, 83.3677081949683, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC#CCOCOC,"[126.783800887038, None, 118.569080568018, 71.1827384330208, None, 89.3585366180383, None, 90.4541673320186, None, None, 84.4457686570287, None, 95.9216532490188, None, None, None, None]"
C=C[C@H](CC)OCOC,"[None, None, None, 91.0540659360022, None, 90.6850906440063, 89.2895106279985, 84.2437107590038, 109.642765043012, None, 107.680544400008, None, 98.7178333530217, None, 100.533844399002, None, None, 96.0791580080135, None, 95.6355091450278, None, None]"
C/C=C/CC/C=C/CO,"[101.729876553015, None, 100.221972426005, 60.72781098395, 100.378222167003, None, 97.4308123939895, 81.2059396900045, 86.0747820210179, None, None, 106.404818603018, 106.705395414008, 84.2342981240276, None, 84.2512408670205, None, 106.421761346011, None, 80.8357093800118, None, 103.498824424007]"
Cc1cc(C=O)oc1C=O,"[112.958522598987, None, None, 103.998949096993, None, None, None, 105.483007882027, None, None, 89.0102691230258, None, None, 119.545484572014, 91.0979915660339, None]"
Cc1cc(CO)oc1CO,"[110.261488917019, None, None, 106.348342793018, 79.2085785430179, None, None, 106.790109129044, 78.3896792980522, None, 90.2370492179961, None, None, 118.193830186038, 79.668542639998, None, 103.658211710069, 79.4746423590239, None, 104.21418468402]"
C=CCCCCNN,"[None, 99.3309096460076, 74.344128775029, 87.7514860689937, 80.6863622379965, 66.9708980250251, 66.6094528410102, 109.564326418031, None, 105.536346147035, 84.0855784910107, None, 97.3737090750267, None, 96.0471550490229, None, 89.2041694040356, None, 77.7747204780354, 80.2458509200386, None]"
CC[C@H](C)CCCNN,"[88.309341570012, None, None, None, 86.5416487170163, None, 67.0217262540037, 66.6056877870197, 99.2279981700178, None, None, 96.116181039027, None, None, 99.0535506680302, None, None, 96.3144738830257, None, 95.8676874750123, None, 89.7300219460278, None, 77.8117435090133, 80.1216041380313, None]"
NNCCCC1CCCC1,"[66.6345532010182, 67.0418065420244, 80.5282299700034, 87.7295232540491, 84.0454179150051, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](C#N)NC1CC1,"[None, None, None, None, 96.3659296210028, None, None, None, 102.022923256024, None, None, None, 94.4470070990322, 100.183066868032, None, None, None, None]"
C[C@H](N)CCn1cccn1,"[None, None, None, 86.3276681480215, 101.007613694019, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)C[C@@H]2C[C@@H]21,"[88.4668463290067, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9293038860228, None, None, 104.044129745022, None, None]"
CC1=CC[C@H](O)C1(C)C,"[105.848218119997, None, None, None, None, None, 74.1464634399931, None, None, 86.8861511580026, None, None, 112.162213678, 85.0958679810282, None, None, 103.004347332007, None, None, None, None, None, None]"
O=C1CC[C@@H]1CCO,"[None, None, None, None, None, 88.5672477690029, 97.6742858859455, None, 91.9639539860235, None, 100.166124125003, None, None, 97.2488347840209, None, 91.5974887300213, None, None]"
CC1=CCC(=O)C1(C)C,"[None, None, None, None, None, None, None, None, None, 87.406983628043, None, None, 112.206139308032, 78.2497447910132, None, None, None, None, None, None, None]"
CCNCC(=O)N(C)C,"[83.1461975179569, 83.2453439399919, 79.5838289249622, 76.1162141910137, None, 90.5319784480005, 88.679571879969, None, 100.506861511999, None, None, 90.9724897660298, None, 93.9449998990156, 76.7958064380457, None, 89.7576323419937, None, None, None, None, None]"
CCNCC(=O)NCC,"[83.7391935229935, 82.0386441330066, 81.6257432110503, 82.0254664440399, None, 99.2436858950138, 99.4306835770054, 83.0583462580003, 100.516901656045, None, None, 91.3201297520438, None, 92.3015538280628, 84.3503872890555, None, 107.909585185036, 90.9448793700281, None, 101.049029288022, None, None]"
CCCNCC(=O)N(C)C,"[89.4639581300218, 81.2730831529776, 83.3457453800238, 80.1454494800067, 76.1017814840145, None, 90.4874253089347, 88.6356462500442, None, 99.7413005320416, None, None, 97.3065656120178, None, 91.0038652159862, None, 93.1869690270389, 76.6778347460225, None, 89.7406895990365, None, None, None, None, None]"
CC(C)NCC(=O)N(C)C,"[82.5419063510558, None, 82.6617605700385, 79.9000934610198, 75.5715363790334, None, 92.4760013300148, 88.8075837160025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CC12CC(C#N)(C1)C2,"[None, None, None, None, None, None, None, None, None, None, 107.110138719021, None, None, None, None, None]"
C=C1[C@H](O)CCC1(C)C,"[None, None, None, None, None, None, None, None, None, 109.030316259024, None, None, None, 95.9404785190069, None, 97.1729061950343, None, None, None, None, None, None, None]"
Cc1ccc2c(c1)OCC2,"[102.524930455969, None, None, None, None, None, None, None, None, None, None, 89.5681246240085, None, None, 111.826496362991, 111.026422388014, 113.405309007, 93.0558196460133, None, 84.8310591830191, None]"
CC(C)O[C@H](O)C(=O)O,"[None, None, None, None, None, None, None, 111.161336822994, None, None, None, 92.9403579900195, None, None, None, None, None, None]"
CC(=O)/C=C(/C)OC(=O)O,"[None, None, 97.6749133950153, None, None, 99.9282982139618, None, None, None, 95.0519257750031, None, None, 108.512621334047, 86.3326882199018, None, None, 113.407819042887]"
CCCc1coc(N)n1,"[89.2167195839683, None, 108.471833248972, None, None, None, 116.621292632013, None, None, None, None, None, 97.0210490170253, None, 86.5736516760068, None, 120.284690174003, 87.5764110580076, None]"
CCc1coc(N)n1,"[None, 108.90669698598, None, None, None, 116.60058483503, None, None, 100.794888143021, None, None, None, None, 120.153540793013, 88.0244524840179, None]"
C=C1C[C@H](O)CC1(C)C,"[None, None, None, None, None, None, None, None, None, 109.430667001012, None, 83.8220247109984, None, None, None, 96.7298848410113, None, None, None, None, None, None, None]"
C=C1C[C@H](O)CCC1(C)C,"[None, None, None, None, None, None, None, 74.6986713600257, None, None, 109.645902588004, None, 87.8393373290215, None, None, 104.502838824005, 98.1386425460215, None, 97.2450697299947, None, None, None, None, None, None, None]"
C=C(C)C(C)(C)CC=O,"[None, 96.8422089520131, 90.1385303050308, 73.3940801490021, None, 65.400870506994, 83.164395279018, None, 109.126325136031, None, 88.3570322540343, None, None, None, None, None, None, None, None, 89.25499763305, None, 88.0846933480441]"
CC1=CC(C)(C)C(=O)C1,"[None, None, None, None, None, None, None, None, None, 87.8236496040255, None, None, 112.421374895023, None, None, None, None, None, None, 79.9465291270096, None]"
NCCCNC(=O)CCN,"[88.5954856740386, 84.2857538620047, 84.7858785350261, None, 100.065095176009, None, 87.4427516409884, 78.1713061659972, 86.6338925400331, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCNC(=O)CN,"[86.6828382420165, 82.5218260629995, 82.1867362569181, 100.641775947015, None, None, 80.9580736349882, 84.0096499019884, 98.8558853329942, None, 89.8963118310003, None, 98.4072163980212, None, 91.463829313002, None, 108.510111298018, 86.0791745840068, None, 97.9359571389982, None]"
NCCCC(=O)NCCN,"[87.8443574010445, 82.6969010740212, 86.445639840009, 88.9130052280217, None, 97.9491348280363, 99.3014167230107, 73.862201863033, 86.2278942170237, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=NCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.6346240020256, None, None, 86.50399817704, None, 82.9083716070223, None, 96.2856084690273, None, 96.7236097510272, None, None, 99.5737556290366, None, None]"
NCCNC(=O)CCN,"[88.4825340540384, 76.6596369850685, None, 97.8562634960211, None, 87.8437298920105, 78.3783841360451, 86.9526671120486, None, None, 88.7787183020397, None, 89.7419446170333, None, 107.076880742034, 92.8644294010328, None, 91.040260738037, None, 95.9498911540545, None]"
COC(CCN(C)C)OC,"[None, 88.8351941120041, 86.6960159310189, 80.6499667159814, 78.9393771820555, 78.6996687440187, None, None, None, None, None, None, 94.2549893450176, 97.3122131930392, None, 91.0182979230211, None, 91.849119839028, None, None, None, None, None, None, None, None]"
CCO[C@]1(C)CCOO1,"[None, None, None, None, None, None, None, None, None, 101.333290865017, None, None, 93.4442477169957, None, 101.406081909012, None, None, 102.996817224026, None, 93.8395783869964, None]"
CCO[C@@H]1CCOO1,"[None, None, None, None, None, None, None, None, 101.44122241303, None, None, 94.4990903460077, None, None, 102.300909743, None, 93.0871950960055, None]"
CCCCN(N)C(=O)NC,"[None, 87.989939488998, 82.8067151490293, 75.3901862780276, None, 78.7806174050283, None, 97.0969776060119, 95.1090290940373, 99.9050803810204, None, None, 96.4575459349855, None, 96.5152767630538, None, 92.8368190050312, None, 79.5593560739883, None, 105.321110560008, None, None, None]"
C[C@H]1COC(=O)C[C@H]1O,"[None, None, None, None, None, None, None, None, None, 101.15068574605, None, None, None, 94.5172881070331, None, 93.5088811440109, None, None, 104.986020754033]"
CC(=O)Cc1cc(C)[nH]n1,"[85.9323374779852, None, 74.7419694809877, 101.73803417003, None, None, 111.298133785006, None, None, None, 94.6446724340325, None, None, 84.7727008460237, None, 119.254320396036, 89.871211471028, None, None, 104.211047138921]"
Cc1cc2cc(C)[nH]n2n1,"[108.469323213014, None, None, None, None, 111.916230150014, None, None, None, None, None, 90.961822113021, None, None, 119.714912001979, 119.160821555022, 86.7637869030261, None, None, None]"
CC(C)C1(CO)COC1,"[None, None, 86.920036644024, 85.545791933998, 94.2844822679789, None, None, None, None, None, None, None, 93.4247949380092, None, None, None, 92.8700769820186, None, 101.495815695999, None, None, None, None]"
CCCc1[nH]cnc1C=O,"[89.5511818810156, 75.0921195029954, 113.784951952005, None, None, None, None, 107.37494751703, None, None, 99.5586954130389, None, None, 97.0405017960119, None, 85.2590203210086, None, 96.8020483760432, 115.538839607035, 91.6031363110427]"
CCc1[nH]cnc1C=O,"[76.4732668120396, 113.192583456002, None, None, None, None, 107.254465789013, None, None, 100.102118207022, None, None, 84.3698400680421, None, 96.8039309030384, 115.540722134031, 91.9087331940559]"
CCCc1nc[nH]c1CO,"[89.9471400600146, None, None, None, None, None, None, 109.565581436028, 83.0024979570343, None, 100.845716372035, None, None, 97.538743942038, None, None, None, 114.969061435047, 91.2887543020517, 84.0466729330376, None, 103.799401235069]"
COC(=O)c1nn[nH]n1,"[95.7679135440145, None, None, 109.617664683004, None, None, None, None, None, None, None, None, 117.100709508051]"
C=CC/N=C(\C)C(C)=O,"[None, 82.0066411740161, 60.3193026249826, None, 87.9152659180082, 81.4738860330057, 89.3315537309994, None, 109.623939773023, None, 107.036720166028, 70.6832412689978, None, 91.0829313500006, None, None, 94.2750696330026, None, None]"
Cc1cn(CCO)cn1,"[109.982874921009, None, None, None, 82.3316908360158, 97.1697686500065, None, None, None, 90.8281626960375, None, None, 120.179896171018, 95.9994643650363, None, 96.3270240630297, None, 105.153565657038, 117.255704231017]"
CN(C)N(C)CCC#N,"[65.1912825009524, None, 58.4154403190096, 65.4460511550226, 66.795823014039, 76.6263790079741, None, None, 91.9375986080187, None, None, None, None, None, 92.2858661030311, None, None, 90.3587859640098, None, 92.5425172839895, None]"
CCC/N=C(\C)C(C)=O,"[None, 71.9294741429903, 75.3424955940053, None, 87.7477210150032, 81.4117626420199, 89.1169456529705, None, 100.268408092031, None, None, 98.3262677370115, None, 78.7191215230052, None, 91.0151603780291, None, None, 94.346605659036, None, None]"
COCCC(=O)CC#N,"[86.8905437209915, 85.6669011710133, 80.2558910639776, 87.9409937869789, None, 76.3967107140189, None, None, 96.2906285410146, None, None, 93.6444230880254, None, 90.6317523789983, None, 88.978893672998, None]"
COc1cc(C)co1,"[46.9533609250204, 107.674269310023, None, None, 109.899416224041, None, None, None, 96.6307384190476, None, None, None, None, None, None, 118.534567573034]"
CCCc1coc(OC)c1,"[89.5329841199902, None, 108.243419973013, None, None, None, 107.63724627901, 46.8993951510497, None, None, 100.110903333036, None, None, 97.0430118320412, None, 87.9347186969234, None, 118.491896961035, 96.5968529329905, None, None, 117.359243216005]"
C=C=C(C)[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 112.009728990992, None, None, 90.5947293480205, None, None, None, 101.359646243022, None, None]"
COCC(=O)NCC(=O)O,"[87.7721938661197, 83.0332458980994, 86.9746299270645, None, 99.2480784581097, 94.7475839101294, 85.3437340361158, None, None, 96.2943935951478, None, None, 87.6699098990926, None, 111.342686924107, 81.1576214971265, None, None]"
COCCOC(=O)[C@H](C)N,"[86.8221452400215, 86.0107761030011, 85.7798527910135, None, 100.444738121013, None, None, None, None, 95.441608864018, None, None, 93.5502967380133, None, 98.7096757360423, None, None, None, None, None, 101.896166437987, None]"
CN1C[C@H](CO)OC1=O,"[93.7724349240232, None, None, None, None, None, None, None, None, 93.5854372420316, None, None, 91.2084331500405, None, None, 93.8169880630177, None, None]"
CCc1cc(N)ccc1N,"[77.467241068027, 101.023928927942, None, None, 104.178416671039, None, None, None, 103.678919507016, None, 98.5967241160421, None, None, 86.1450630290188, None, 111.232872849028, 86.4186569530414, None, 111.717937306051, 111.133098918066, 84.7036748560196, None]"
CCc1ccnc(NC)c1,"[None, None, None, None, None, None, 103.220837937031, 80.7058150170187, None, None, None, None, None, None, None, 113.119792412043, 105.420256982043, 93.6506981780452, None, None, None, 112.266380172022]"
CC(=O)[C@H](N)CO,"[85.4422529490097, None, None, None, None, 98.5233055630135, 94.4852851480426, None, None, None, 102.054926215014, None, 92.4283106460282, None, None]"
COC1=NCN=C(OC)C1,"[81.2530028649927, 103.527689838006, None, None, None, None, None, None, None, None, 98.1053845690342, None, None, 78.3344585060133, None, None, None, None, 86.5039981769687, None]"
CC(C)NC[C@@H]1CO1,"[81.9225549679787, None, 84.2135903269729, 81.7267721599736, None, None, None, None, None, None, None, 89.9301973169861, None, None, None, 94.7657816710121, 87.2588915039889, None, None, 102.981757007993, None]"
CN1C=NN=CN1,"[46.2279605210327, None, None, None, None, None, None, None, None, None, 100.124708531037, 100.299156033024, 57.1572847740116]"
NC(=O)C[C@H](O)CO,"[103.875957333054, None, 90.0299712480195, None, None, None, 96.8591516950417, 114.200362910062, None, 96.2918835590471, None, None, None, None, None, None]"
CNC(=O)N=C(N)N,"[97.4025744890251, None, None, 99.7551057300067, None, 106.635114406043, None, 91.4355914080377, None, None, None, 105.063831870015, None, None, None]"
C#CCOCC(=O)O,"[None, 118.980098963015, 72.1716926169851, 78.7693222429855, 88.7862484100207, None, 107.974846121014, 132.223048899002, 82.6234825210282, None, 84.5813106010076, None, None]"
NC[C@H](N)CCO,"[89.1225932340276, None, None, None, 90.147942940007, None, 101.740544206023, None, 91.2868717750208, None, None, 102.087556683003, None, 99.5649705030231, None, 91.4839096010227, None, 108.174393983009]"
COCNCCO,"[86.3935565929621, 83.7090730909982, 85.3242812569866, 87.9547989850154, 81.6470785169965, 97.6906011200113, 95.3418349330202, None, None, 93.5722595529936, None, 95.6831998290144, 92.0925933310197, None, 92.6058956930079, None, 105.514383332019]"
CN(C)/C(N)=N/C(N)=O,"[84.0611056400012, None, 97.0549345030111, 108.697108980009, None, 98.6080192780136, 105.198118795997, None, 90.5727665330046, None, None, None, None, None, 115.145391463994, None, 111.933172893043, None]"
CCNC(=O)N=C(N)N,"[82.3894216640484, 97.5261937619984, None, None, 99.6854522310399, None, 106.592443794008, None, None, None, None, 90.4824052370544, None, 107.873817172019, 105.041241546037, None, None, None]"
COC1=CC(=O)NC1=O,"[69.5392923620324, 108.360764156002, None, None, None, None, None, None, None, 98.0005905660491, None, None, 119.424375335035, None]"
O=NNCCO,"[None, 46.3126742359972, 69.1671795250088, 78.9952254829858, 96.6244633289921, 81.9382426930104, None, None, None, None, None]"
CCOC(=O)[C@H](CC)CO,"[90.5244483400195, None, 103.095336136956, None, None, None, 91.917518319998, None, 97.3046830849869, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)CC[C@@H]1C[C@@H]1C,"[85.4660982910209, None, 83.608671651002, 80.2408308480156, None, None, None, None, None, 95.0701235360285, None, None, 89.3729693250375, None, 95.2226082230359, None, None, 107.525549677007, None, None, 96.205287317016, None, None]"
CC(=O)[C@H](C)C(=N)N,"[86.3759863410065, None, None, None, None, None, 99.9201405970181, 94.6867155370334, None, None, None, None, None, None, None, 103.93808072404, None]"
CCCCn1cnnn1,"[90.1993986779841, 89.5229439759799, 86.187106131984, 104.11503826195, None, None, None, None, None, 98.7975269959988, None, None, 97.8066902850036, None, 98.7931344330099, None, 93.5208038150165, None, 119.635218359002]"
CCn1nnn(CC)c1=O,"[85.7497323589825, 87.188610495988, None, None, None, None, None, None, None, None, None, None, None, 92.066865462049, None, None, None, None, None, None]"
CNC(=O)[C@H](N)CC(=O)O,"[105.850100646992, 101.970840009013, None, None, None, None, 95.9555387350046, None, 112.710029035008, None, None, None, None, None, None, None, None, None, None]"
CC(C)Cn1cnnn1,"[None, None, 84.7130874909959, 104.675403798997, None, None, None, None, None, None, None, None, 95.9950718020117, None, None, None, 94.2907573580344, None, 119.61764810701]"
COCCN(N=O)C(C)=O,"[92.1158111640681, 85.5413993710448, 79.5794363620446, 77.8230386710561, 49.7953491859791, None, 75.9059986760451, None, None, 95.9442435730331, None, None, None, None, 94.3164852271478, None, 96.901822307041, None, None]"
CO[C@@H]1COC[C@@H]1O,"[83.7373109959983, None, None, None, None, None, None, None, 95.4328237380402, None, None, None, 91.9928194000219, None, 92.8280338790177, None, None, None]"
COC[C@](C)(O)C#N,"[86.7317839440356, 88.5396373730013, None, None, None, None, None, 96.5516722850332, None, None, 95.3637977480004, None, 103.889135022021, None, None, 107.082528323019]"
CC(=O)CC/C=N/O,"[None, None, 84.4645939269812, 69.7940610159955, 100.144161309988, None, 65.6763469580119, 95.1002439680238, None, None, 91.1827052810341, None, 84.2907739340277, None, 104.517271531004, 82.1578708430266]"
O=CNCCCOC=O,"[None, 100.210049755107, None, 83.9707443440866, 90.1416678500586, 95.7465782381041, 101.175158597095, None, 91.7851139211183, 109.40619415011, 91.0810488231124, None, 96.4870388581251, None, 97.414497160102, None, 98.9299313951282]"
CC(C)(C#N)COO,"[80.5978834689702, None, None, None, 75.4899602090254, 70.2734778919979, 41.4714423009854, None, None, None, None, None, None, 96.7367874400296, None, None]"
CO[C@H](C)[C@H](O)C#N,"[85.8181308400238, None, None, None, None, None, None, 96.0935907150127, None, None, None, 100.878346840024, None, None, None, 105.947992050995]"
C=CCOC(=O)NN,"[None, None, 79.3108625099737, 101.635122693969, None, 86.6426776660109, 80.7302878680283, None, None, None, None, None, None, None, None]"
C[C@H](CC(N)=O)C(=O)O,"[None, None, 88.9964639249893, 102.875080478013, None, None, None, 111.682796801997, 101.091072391022, None, None, None, 91.9664640220171, None, None, None, None]"
C=CC/C(C)=C/[C@H](C)O,"[None, 86.3584160890152, 81.9451452919573, 98.2057860089947, None, None, None, None, 109.568091472022, None, 106.368423081003, 76.4098884030213, None, 87.6824600789896, None, None, 107.545629964992, None, 101.517151002017, None, None, 103.840189320001]"
CC(=O)/C(N=O)=C(/C)N,"[None, None, None, None, None, None, None, None, 95.1040090220143, None, None, 93.3796142900162, None, None, None, None]"
C[C@H](N)C(=O)OCCN,"[None, None, None, None, 100.766650238021, None, 82.3015704040205, 88.1794472070189, 101.076639684023, None, None, None, 101.60060969902, None, 96.7468275840399, None, 90.3110952800232, None, 101.00510365799, None]"
Cc1cc(=O)c(O)cn1N,"[105.619804844003, None, None, None, None, 120.979970145995, None, None, 53.9212208610135, None, 91.9514038060195, None, None, 115.143508936999, 91.0346131570156, 113.981989778042, 81.430587912008, None]"
CCOc1ccnnc1,"[89.666016028011, 77.8104884909808, 103.449251213025, None, None, None, None, None, None, 101.792627452999, None, None, 95.0312179780197, None, 110.700745217016, 108.133605898005, 107.642893860031]"
C#C[C@H](O)/C=C/CO,"[None, None, None, None, None, 97.9052091980045, 80.8401019430007, 130.605958206019, None, 106.321987415013, 109.909456368016, 108.337546323025, 80.0124175720216, None, 104.115038262021]"
O=CCCCC(=O)C(=O)O,"[None, 85.5062588669908, 83.2114584540061, 82.3806365380349, None, None, 83.8603027600088, None, None, None, None, None, None, None, None, None, None]"
CC(=O)O[C@@H]1C[C@@H]1C(=O)O,"[98.9882897319809, None, 91.2372985640033, None, None, None, None, None, 112.028554261016, None, 97.6755409040137, None, None, None, 108.399669714047, None, None, 112.516756262996]"
CNCCOCC(=O)O,"[84.8410993269937, None, 80.8557896680324, 87.7169730740095, 79.4162840220285, 88.5013593240266, None, 109.218568959013, 91.8735926900376, None, None, 94.4482621170647, 90.3437257480478, None, 92.2381754190445, None, 84.4338459859875, None, None]"
CNC[C@H](O)CC(=O)O,"[86.4650926189955, 84.462711399986, None, None, None, 95.555815502015, None, 111.535332187013, 92.4176429930194, None, None, 95.7585009090383, 92.0373725390164, None, None, 104.304545980042, 93.291763030024, None, 112.448357782026]"
CNC(=O)CNC(=O)NC,"[101.223476790009, 101.315093103992, None, None, None, 95.644921780004, None, 98.7724266359909, 92.5249470319982, 91.9652090040203, None, None, 107.739530246001, None, None, 102.039865999017, 101.650810418965, 93.5088811439752, None, None]"
CC1(CN)CC1,"[96.8585241860254, 88.6852194610261, None, None, None, None, 97.8794813290338, None, None, 90.5150357050255, None, 99.2091729000296, None, None, None, None, None]"
CCOC(=O)CCON,"[90.1868484980158, 94.8191199359845, 101.001338604035, None, 93.8809939809988, None, 57.452214004016, None, 101.458792665021, None, None, 96.1393988720041, None, 93.7623947800129, None, 95.2953992670304, None, 84.1382892469846, None]"
COCC[C@H](C)N,"[83.5509408230051, 84.8988301549906, 86.2711923379857, None, None, None, 95.0556908290292, None, None, 92.9660858590259, None, 98.6055092420199, None, None, 100.179301814006, None, None, 100.296645997031, None]"
CCOOCN(C)C,"[88.1945074230166, 70.6700635799954, None, 63.6996936080087, 81.3138712379817, 80.139801899021, None, 101.536603781039, None, None, 94.3353104970289, None, None, None, 92.7144547500191, None, None, None, None, None]"
C[C@H](N)[C@H](C)C(N)=O,"[None, None, None, None, None, None, None, 99.9628112090174, None, None, None, 96.5441421770166, None, None, 99.1821900129907, None, None, 111.417988003988, None]"
COc1ccc(C(N)=O)o1,"[49.0548885659937, 110.138497152937, None, None, None, 111.937565455961, 102.635372039976, None, None, None, None, None, None, 119.244907760988, 119.222944945972, 112.307795765953, None]"
O=C(O)C#CC#CCO,"[None, None, 119.705499367003, None, 163.371968149975, None, 120.589659548017, 78.2641774980124, None, None, None, None]"
C=CC(=O)OCC(N)=O,"[None, 104.871186607038, None, None, None, 84.9239305150343, 104.325881286024, None, 111.05842534704, None, 111.592435506047, None, None, None, None]"
COC(=O)N1OCCC1=O,"[93.1882240450001, 96.9739858420014, None, 75.8043422180163, None, None, None, None, None, None, 98.8107046850012, None, None, None, None, None, None]"
CC(/C=C/C(=O)O)=N\O,"[97.4741105150229, 109.733126338962, None, 103.544005071965, None, None, None, 63.3313458249756, 87.3693330879954, None, None, 101.458792664986, 112.871926356991, 112.953502527, None]"
CC(=O)CC(=O)C=N,"[86.0151686659901, None, None, None, None, 86.6062821439958, None, 95.4070958690338, None, None, 90.3870238690455, None, 92.969223404018, 90.2947800460287]"
C#CCCC(N)=O,"[None, 124.991007673998, None, 88.395310303009, None, None, None, None, None, 94.0428913030181, None, None, None]"
COCO[C@H](C)C(=O)NN,"[None, None, None, None, None, None, None, 82.0373891149741, 83.6657749700005, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)COCC=O,"[84.1822148770164, None, 78.9023541510063, 78.2328020479846, 75.2853922750068, 78.3834042080324, None, 94.293267394028, None, None, 83.1185871220266, None, 77.1792144370408, None, 87.0430284079988]"
O=C1C=CCOC1,"[None, None, None, None, None, None, None, 111.685934347025, 108.156823731125, 73.8615743540346, None, 82.8117352210166, None]"
CC(C)c1cnoc1,"[78.9036091689318, None, 108.038224529996, None, None, None, None, None, None, None, None, 86.1500831010061, None, None, None, None, 117.414464008008]"
CCO/C(C)=C\C#N,"[88.7322826359786, None, 99.6810596680153, 101.335173391977, None, None, None, 101.823375393993, None, None, 94.2110637150215, None, 88.7699331759905, None, None, 109.608252047992]"
COCN1C(=O)CCC1=O,"[83.8879131560104, 80.7284053409974, 109.993542573946, None, None, None, None, None, None, None, 96.2667831990035, None, None, 95.3060669200035, None, 93.606145039015, None, None, None]"
CCc1nc(=O)cc(N)[nH]1,"[None, None, None, None, None, None, None, 108.32938870601, None, None, 99.3058092859997, None, None, None, None, 114.849207215993, 88.6425488490268, None, 88.6889845150166]"
CC(=O)Oc1ccncn1,"[None, None, 90.7942772099804, 103.82450159497, None, None, None, None, None, None, 97.1371381819819, None, None, 113.233371541006, 106.520280259012, 107.484761592003]"
CCc1cnn(C(N)=O)c1,"[79.6754452390163, None, None, None, None, 105.469202684026, 109.760109226001, None, None, None, 100.162359071013, None, None, 87.5098951039972, None, 114.747550758, 119.002061778031, None, 119.891869540031]"
CCOc1nnccc1N,"[90.0757794050822, 71.101162263084, 105.730246428081, None, None, None, None, None, 111.102350977143, None, 101.392904220116, None, None, 96.1343788001237, None, 107.877582226081, 112.475968178135, 95.4629441701068, None]"
CO[C@](C)(OO)C(C)=O,"[None, None, None, None, None, None, None, None, 93.2158344410374, None, None, 100.713311973013, None, None, None, 94.3836286900139, None, None]"
COC(=O)C12CC1(C#N)C2,"[95.7120652430129, None, None, 109.410586712991, None, None, None, None, None, None, None, 98.7724266359909, None, None, None, None, None, None]"
CC(=O)/C=C/C(O)O,"[81.4387455289874, None, 95.8808651639791, None, 97.6190650939422, 80.8532796320031, None, 94.2851097770129, None, None, None, 111.606240704012, 70.4673781730077, None, None]"
C[C@](O)(CCO)C(=O)O,"[None, None, None, 92.4232905740052, 99.0730034470167, None, None, 112.016631590011, 101.672773234016, None, None, 109.029061241027, 99.5222998910238, None, 94.6446724340325, None, 109.284457404025, None]"
CC(C)Oc1ccco1,"[None, None, 50.0978085240002, 109.640882515981, None, None, None, None, None, None, None, None, 95.0268254149951, None, None, None, 118.332509675009, 117.906431064015, 118.087781164985]"
CCOC#CC(=O)OCC,"[None, None, 119.063557659982, None, 115.734622414969, None, 95.4359612829966, 94.0479113749698, None, 101.886753803047, None, None, None, None, 95.8400770790107, None, 101.447497503014, None, None]"
COCc1cocc1CO,"[85.8871568300279, 76.6577544580019, 108.302405819007, None, None, None, None, 109.144522897021, 86.4431298040153, None, 96.3508694050409, None, None, 85.9649679460455, None, 117.796616989042, 118.105978926046, 82.4810379779954, None, 106.864155191036]"
CN(C)[C@H](CCN)C(=O)O,"[78.5729119260177, None, None, None, 81.0377672780367, 85.6192104870623, None, None, 108.350724012028, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CN[C@H](CO)CN1,"[None, None, None, None, None, 95.5733857540063, None, None, None, 98.8056846130139, None, None, None, 91.635766778996, None, 91.6621221570008, None, 91.4318263540115, None, None, 87.9886844710012, None, 93.7787100140074]"
CN[C@H](C(N)=O)C(C)C,"[82.2915302599745, None, None, 102.77342402002, None, None, 86.6451877019689, None, 93.9098593949973, None, None, 93.8709538370242, None, 114.510352355993, None, 93.8082029370042, None, None, None, None, None, None]"
CC(C)(N)C[C@H](N)C(=O)O,"[81.3615619220039, None, None, 83.6419296279894, None, None, None, None, 113.756086538006, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCOC=C(C#N)C#N,"[91.1707826099928, None, 69.7269175529867, 110.312944654996, None, None, None, None, None, 100.38951732901, None, None, 97.8236330280321, None, 95.9781290590189, None, 108.938699945041]"
COC[C@H](O)C(OC)OC,"[85.3167511490412, 86.871718451039, None, None, None, 89.2700578489763, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@H](C)N1CC1,"[None, None, None, None, None, None, None, None, 101.82651293902, None, None, None, None, None, 101.098602499039, None, None, 104.847341265027, None, None, None]"
CN(C)CCOCC(=O)O,"[84.8147439491673, None, None, 84.4231783331571, 91.4117460660622, 84.5712704570686, 94.9188938671249, None, 115.541977152135, 94.318367754143, None, None, None, None, None, 92.0555703001488, None, 94.232399021146, None, 90.6003769292559, None, None]"
CCCN(CO)C(C)=O,"[89.906979484009, 80.8363368890102, None, 93.7636497980097, 92.3053188820177, None, 88.3808775960097, None, 98.0934618980286, None, None, 97.3919068360164, None, 92.5331046489776, None, 90.885266015036, None, 105.86327833603, 97.4201447410521, None, None]"
CCC(=O)N(C)CC,"[86.9796499989805, 84.3811352299779, None, 92.1038884929912, None, 89.6791937169777, None, None, None, None, 92.7590078890136, None, 90.2426967990175, None, None, None, None, 100.416500216013, None, None]"
CCONCCC(=O)OC,"[87.6925002231069, 55.8683812881268, 56.7814068831045, 69.6836194321317, 81.6282532470797, 94.7413088201453, None, None, 94.9339540831583, 101.290620253161, None, None, 94.2374190931334, None, 81.0051368101548, 93.6387755071466, None, 93.8420884231327, None, 98.2515941661287, None, None]"
COC(=N)COC(C)C,"[84.3585449060706, 104.167749018031, None, 97.3937893630473, 81.0823204170312, 85.9781456350479, 86.3383358010659, None, 98.1173072400754, None, None, 99.775186018063, 85.9549278020708, None, 93.6475606330531, None, None, None, None, None, None]"
CC(=O)N(CO)C(C)C,"[87.2971695529993, None, 93.9117419219925, 93.5339815039832, None, None, 82.5626141479678, None, 97.83241815401, None, None, 92.1220862540166, None, 107.300901455003, 96.4851563310228, None, None, None, None, None, None]"
CONC[C@H](C)C(=O)OC,"[54.7382375789839, 55.2396172700021, 70.4573380290331, None, None, None, None, 100.585300137015, 92.4565485509926, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC(=O)N1NC1(C)C,"[84.0636156759592, 97.9968255119872, 100.897799618975, None, 76.1256268260256, None, None, 96.060332738061, None, None, 101.145038165064, None, None, 91.7531109619851, None, 107.324746797014, 82.4810379780311, None, None, None, None, None, None]"
CC(C)(CO)COC(N)=O,"[88.3124791150397, None, None, 101.303797941985, None, 98.050791286065, 103.789361090987, 108.975095467021, None, None, None, None, None, None, None, 94.6534575600104, None, None, 99.1213216400017, None, 114.196597856036, None]"
CCN(C)CCNC,"[81.2850058240189, 76.6037886839598, 76.5636281079542, 77.2890285120132, 71.8623306799814, 81.4895737580018, 82.8908013549596, 99.3597750600061, None, None, 90.6988958420071, None, 91.6903600620008, None, None, 90.0738968779086, None, 86.2065589110062, None, 93.4831532750045, 91.4111185569924, None, None]"
OC[C@]1(O)CCCCO1,"[100.183694376995, None, None, None, None, None, None, None, None, None, 96.0076219820157, None, None, 99.797776342006, None, 98.2396714950162, None, 98.6776727770161, None, 95.8482346960258, None]"
CC(C)=CCC[C@@H]1CO1,"[98.033221034038, None, None, 99.6038760609962, 71.7926771810146, None, None, None, None, 87.1321346860236, None, None, None, None, None, 106.365913045045, None, None, 97.0982326240444, None, None, 102.141522457045, None]"
Cc1cc(C)n(N)c(=O)c1,"[102.781581637035, None, None, 106.856625083019, None, None, None, None, None, None, 91.0264555400362, None, None, 114.409950915996, 88.7548729600286, None, None, 84.0272201540154, None, 114.386105574021]"
CCCc1nccc(=O)[nH]1,"[89.3974421760114, 80.3035817479642, 101.270539964997, None, None, None, None, None, None, None, 100.718332045, None, None, 96.5799101899976, None, 89.3899120679947, None, 107.099471066048, 115.594687908037, 105.86327833603]"
Cc1c[nH]cc1CCN,"[108.569097144011, None, None, None, None, None, 70.3694867690052, 86.3301781840151, None, 89.4281901170408, None, None, 117.835522547051, 92.8995699050155, 117.671115189038, 87.5462906260124, None, 89.5248265030465, None, 98.1147972040461, None]"
CCC[C@@H]1C(=O)[C@@H]1CC,"[89.3453589289645, 84.1288766119727, None, None, None, None, None, 86.1205901779736, None, 100.116550914022, None, None, 97.018538980996, None, 95.0130202169943, None, None, None, 94.1470577970048, None, 99.822876702014, None, None]"
C[C@@H]1OC(=O)O[C@@H]1CO,"[None, None, None, None, None, None, None, 95.3675628020266, None, 100.435952995036, None, None, None, None, 93.4749956580251, None, None]"
COCCCCNC(N)=O,"[86.1663983350006, 88.3545222180406, 87.7069329300348, 92.2281352749985, 85.6455658650315, None, 98.7642690190115, 100.576515011037, None, 95.7013975900398, None, None, 93.7906326850486, None, 98.0432611780127, None, 97.7991601770226, None, 92.8230138070661, None, 105.643650186014, 107.350474666021, None]"
COCCC[C@@H]1CO1,"[84.2054327099935, 85.6876089680323, 86.2159715459825, 87.4038460830153, None, None, None, None, 95.2238632410327, None, None, 94.0516764290316, None, 98.8703180400291, None, 96.3916574900449, None, None, 103.030702710048, None]"
Cc1c[nH]c(C(C)(C)O)c1,"[108.495051081984, None, None, None, 105.156075692996, None, None, 85.5269666640099, None, None, 89.7061766040166, None, None, 117.903293519023, 90.5539412630164, None, None, None, None, None, None, None, 116.87292374102]"
CCC[C@H](N)c1ccco1,"[89.1671463729864, 88.6538440109983, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(C(C)C)c[nH]1,"[110.124064446081, None, None, 104.760745023103, 77.6209807731025, None, None, None, None, 86.8202627131332, None, None, None, 85.6223480321258, None, None, None, None, None, None, 117.986752216133, 90.479895201132]"
NCC[C@@H]1CCCOC1,"[85.8062081690183, 80.961211180016, None, None, None, None, None, None, None, 99.4821393150182, None, 90.3343131130002, None, 97.0932125520214, None, None, 97.6830710119947, None, 98.5848014450009, None, 94.3378205330225, None, 94.7777043420177, None]"
CC(C)CNCCC(=O)O,"[87.974879273036, None, 79.6283820639924, 84.0567130769409, 82.0963749610392, 77.792290729991, 94.8071972649789, None, 112.038594404991, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C#N)COCOCC,"[None, None, None, 93.3369436779813, 73.0803256489739, 91.5491705369293, 90.0149110319505, 86.1764384789753, 88.6770618439753, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)Cc1ccc[nH]1,"[None, None, None, 112.17225382201, None, None, None, None, None, 100.800535724007, None, None, None, 104.376082006004, 85.6003852170029, None, 117.329750293008, 117.396893756017, 117.619031942027, 94.0504214109991]"
CN(C)C(=O)C1CC(=O)C1,"[90.8363203130169, None, 93.3369436779099, None, 85.4516655840216, None, None, None, None, None, 91.2711840500247, None, None, None, None, None, 95.4303137020108, None, None, None, None]"
Cc1cc(N)c(N)nc1C,"[103.623071205979, None, None, 106.512122642033, None, 106.14189233204, None, None, 100.12345351304, None, 88.4831615630369, None, None, 111.13309891803, 82.9039790440334, None, 85.4522930930201, None, 88.7981710810263, None, None]"
CCON(CC)CCCO,"[88.0840658389744, 56.3979988839667, 54.5606525320042, 71.096142190954, 87.1158194519934, 70.1329158759961, 88.0457877899997, 89.7124516940008, 98.4875375499967, 101.177668633018, None, None, 94.4796375669855, None, 95.5457753580047, None, None, None, None, 94.6584776319977, None, 101.492678151007, None, 97.0223040350221, None, 106.608759027967]"
NCCCCCCC(N)=O,"[89.6415431770371, None, 90.1341377420062, 91.1111692550363, 91.5567006449816, None, 90.5614713709974, 104.436950379029, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(CC)CCNC=O,"[81.8560390140753, 76.8259268700053, None, None, 79.5361382410113, 76.2078305050321, None, 102.820487195008, None, 99.3566375150497, None, None, 91.7336581830342, None, None, None, None, None, None, 95.0236878700387, None, 90.1554730480237, None, 108.086542723017, 93.943117372056]"
C=CCNCCN(C)C,"[None, 92.0474126830268, 70.0023940039689, 82.9730050339661, 72.2200108100415, 78.6839810190226, 77.8092334730196, None, 109.588799269041, None, 107.024169986024, 76.6313990800328, None, 94.746956401024, 86.6621304450331, None, 89.8636813630113, None, 91.7123228770167, None, None, None, None, None]"
CNC(=O)[C@H](N)CC(C)C,"[99.7594982930313, 100.103373225019, None, None, None, None, 86.6953884220562, 87.0279681920012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)COC[C@H](C)N,"[89.1144356169768, None, 84.5147946469971, 87.0888365649545, 87.3956884660002, None, None, None, None, None, None, 96.2140724429939, None, None, None, 94.3014250110074, None, 95.2960267759932, None, None, 101.891146366, None, None, 101.808315177995, None]"
CC1(C)CC[C@H](CN)N1,"[82.0009935930303, None, None, None, None, None, 88.5597176610219, None, None, None, None, None, None, None, None, 97.2664050360122, None, 95.1335019450111, None, None, 89.4928235440203, None, 98.6688876510026, None, 92.008507125018]"
CCCCNC(=O)C(C)=O,"[89.2939031909874, None, 80.5847057800035, 106.446234196985, None, None, 81.6282532470083, 90.8576556190343, None, 100.350611771037, None, None, 96.9149999960077, None, 97.9717251520149, None, 89.4093648470526, None, 115.247047922059, 93.2566225260057, None, None]"
CC(=O)NC1(C)CCC1,"[88.6130559259943, None, 97.0750147909604, 97.9943154759936, 85.5432818979687, None, None, None, None, 97.3517462600108, None, None, 106.31696734299, 102.405703745985, None, None, None, None, 98.7065381910145, None, None, None]"
COC1=CCCN(C)C1,"[63.5522289930243, 102.570111103962, None, None, None, None, 80.8714773930285, None, None, 97.3266459000385, None, None, 115.879576994031, 85.093985454033, None, 91.1626249930491, None, 91.6257266350213, None, None, 80.1096814670257, None]"
CCN1NC(=O)CCC1=O,"[83.8251622560261, 71.9627321199776, None, None, None, None, None, None, None, None, 100.177419287011, None, None, 92.0631004080228, None, 82.9152742060049, 94.4375944640203, None, 94.6522025420135, None]"
Cc1cc(C)n(N)c1,"[108.488775991893, None, None, 111.114901156969, None, None, None, None, 89.3861470140042, None, None, None, 85.6869814590339, None, None, 82.4088744429993, None, 118.200732785021]"
Cc1ncoc1CCN,"[110.915353295009, None, None, None, None, 112.532443987993, 67.9887176230235, None, None, 90.4805227100234, None, None, 116.457512783035, 85.1674040070259, None, 91.1023841290229, None, 98.203275973001, None]"
C[C@H](C=O)C1CC1,"[None, None, None, None, None, None, None, 100.806183305028, None, None, None, 88.6952596050007, 106.026430676011, None, None, None, None]"
C/C=C/OC(C)=O,"[104.521664093993, None, 105.621059861964, 75.1291425340089, 95.9693439329697, None, 86.0151686659901, None, None, 109.052906583003, 111.632596082017, 96.998458693011, None, None]"
CCCC(C=O)C=O,"[88.5572076249926, 88.4379809149726, 77.3185214349744, 70.636805603008, None, None, None, 99.2505884939964, None, None, 96.0427624859983, None, 98.1593503430049, None, 81.8579215409992, None, None]"
CO[C@H](C=O)CC(C)=O,"[83.2986822049999, None, None, None, None, 83.162512751987, 86.4876829430098, None, 94.452654680018, None, None, None, 86.9081139730185, 90.7823545390105, None, 95.0374930680395, None, None]"
CC(=O)[C@@H]1C[C@]1(C)O,"[88.6331362140149, None, None, None, None, None, None, None, 94.982899784999, None, None, None, 106.921258509998, None, 98.6149218769962, None, None, None]"
CC(=O)C(C)(C)C(=O)O,"[85.89029437502, None, 69.6145934420206, 76.2730914409743, None, 79.2487391190235, None, 109.992287555985, 94.5172881070331, None, None, None, None, None, None, None, None, 111.623183447041]"
CCO[C@H](C=O)CC=O,"[87.7433284520499, 87.100131727033, None, None, None, None, 83.1524726080124, None, 101.564841686039, None, None, 93.7335293660501, None, None, 87.5080125770376, 89.3666942350533, None, 87.8060793520698]"
C[C@H](C(=O)O)C1CC1,"[None, None, None, 110.867035101988, None, None, None, None, 101.150058237016, None, None, None, None, 106.095456666015, None, None, None, None]"
C=C(C)[C@](C)(O)C=O,"[None, 101.428044723992, None, None, None, None, None, 108.964427814012, None, 88.6732967900205, None, None, 101.537231290002, None, None, 106.928161109017, 89.8360709670097]"
Cc1cc(C)c(CN)cn1,"[99.8937852190133, None, None, 102.445236812992, None, None, None, None, None, None, 90.9687247120393, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cccnc1C=O,"[78.6124449930249, 103.315591796006, None, None, None, None, None, 92.8813721440257, None, None, 100.529451836014, None, None, 86.6106747069847, None, 110.031820622992, 112.167233750023, 106.832152232009, 92.0624728990244]"
CCC(=O)CCCO,"[86.0465441160535, 85.5162990109298, None, 85.9379850590066, 85.9304549509899, 88.5352448100124, 97.6535780889978, 100.391399856041, None, None, 89.7325319820214, None, None, None, 97.8211229920385, None, 91.8302945690399, None, 103.430425943037]"
CN(C)CCOCO,"[78.3721090459896, None, 79.1740655480337, 77.5199518240366, None, 89.3673217440161, 99.2054078460035, 91.7506009260271, None, None, None, None, None, 88.9996014700528, None, 89.1859716430459, None, 96.035232378053, None, 102.90645592804]"
CC1=NC[C@H](CO)C1,"[None, None, None, None, None, None, None, None, 91.4795170379981, None, None, 84.6377864110077, None, None, 92.8870197250115, None, None, 88.9544208219885, None]"
COC[C@@H]1CN=C(C)C1,"[None, None, None, None, None, None, 100.867051677982, None, None, 95.4215285759973, None, None, 94.1301150540119, None, None, 86.2787224460024, None, 91.5165400690116, None, None, 88.8144863150207, None]"
NCCCON,"[86.6150672700093, 81.9758932330224, None, 57.5595180430305, 55.2101243470052, None, None, 90.5156632140061, None, 98.5007152390348, None, None, None, None, None]"
CC[C@](C)(C#N)C(C)=O,"[91.1092867280054, None, None, None, None, None, 87.1672751899705, None, 100.604752916002, None, None, 97.8054352670067, None, 101.184571232036, None, None, 94.3440956230067, None, None]"
C=CC[C@H](C#N)C(C)=O,"[None, 100.910977308013, None, None, None, None, 88.7065547670079, None, 109.721203668028, None, 106.970204212018, 86.5140383210146, None, None, 94.8166099000265, None, None]"
Cc1cc(O)cc(O)c1N,"[103.431053452, None, None, 112.902674297985, None, None, 114.895642881983, None, 107.23752304602, None, 90.2345391820024, None, None, 112.717559143025, 79.1276298820083, 114.416853515015, 75.3173952339973, 80.8099815109697, None]"
COC(=N)[C@H](C)C(C)=O,"[81.9639705619811, 98.7812117620044, None, None, None, None, 86.6822107329824, None, 100.237660151001, None, None, 98.5013427480332, None, 100.335551555004, None, None, 95.3311672800115, None, None]"
CN(C)C/C=C/C(=O)O,"[86.4092443180295, None, 64.2926896130096, 93.9751203310109, None, 106.950123923997, None, 112.884476536995, 91.9087331939845, None, None, None, None, None, 72.4716419190126, None, 108.490658518995, 111.719192324013, 114.062938439016]"
CNC(=O)CCC(C)=O,"[100.868934205012, 100.218834881013, None, 89.9741229470179, 82.5864594900146, 86.1789485150046, 87.604648962972, None, 92.2030349150262, None, None, 110.117789356025, 94.3240153349147, None, 89.5907149480228, None, 95.0029800730197, None, None]"
CCC[C@H](C#N)OC,"[89.5800472950497, 90.834437785986, None, None, None, None, 87.5858236930195, 99.6302314390366, None, None, 97.2952704500463, None, 99.4990820580467, None, None, 96.8898996360354, None, None]"
CCOC(=O)N1CCOC1,"[90.092094639041, 93.2917630299527, 100.020542037014, None, 94.4375944639847, None, None, None, None, None, 101.480755480037, None, None, 96.0860606070317, None, 92.508004289148, None, None, None, 91.024573013041, None]"
CCC[C@](C)(C#N)CC,"[88.7034172220515, 88.5038693599846, None, None, None, None, None, 90.2652871230318, None, None, None, 96.6068930770365, None, 97.6516955620382, None, 100.37759465804, None, None, 97.4421075560323, None, 99.6954923750502, None, None]"
C#C[C@](C)(O)C1(C)CC1,"[None, None, None, None, None, 97.6667557779645, None, None, None, 131.314415867013, 102.239413861012, None, None, 107.285213730007, 97.8299081180163, None, None, None, None, None, None]"
C#C[C@](C)(CC)C(C)=O,"[None, None, None, None, 90.3889063959694, None, 85.6769413150236, None, 131.539064089017, 100.744687423005, None, None, 97.3730815660282, None, 100.371947077019, None, None, 94.452654680018, None, None]"
CCCC1(CCC)CO1,"[None, None, 94.0824243699896, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.716948210019, None]"
C[C@H](O)COO,"[None, None, None, 72.0725461950214, 42.8720423890162, None, None, None, None, None, None, None, None]"
C[C@H]1C[C@H]2CC[C@H](N)[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, 100.734647278995, None, None, None, 97.6956211919986, None, None, 97.9459972830086, None, 97.9811377869912, None, None, 98.592959062016, None, None]"
CCc1ccnc(OC)c1,"[80.0927387239615, 101.227241844, None, None, None, None, 104.973470573994, 78.0947500680121, None, None, 100.273428164018, None, None, 87.541270554025, None, 113.052648948999, 106.374070662025, 97.2984079950384, None, None, 113.72659361501]"
C=Cc1cc(C)cn1C,"[None, None, None, None, None, None, None, None, None, 110.159204950028, None, 100.316098776017, None, None, None, None, None, 92.7219848580001, None, None]"
COCc1cccnc1C,"[86.9313318060312, 74.2707102220361, None, None, None, None, None, None, 99.2650212009956, None, 96.4700961150609, None, None, 82.2990603680269, None, 111.264875808018, 112.236887249025, 106.157580057036, 91.2410636180294, None, None]"
CN(C)C(=O)C1=CC=CC1,"[None, None, None, None, 101.165745962012, None, None, None, None, None, 91.2623989240469, None, None, None, None, None, 111.706642144044, 114.189067747983, 114.674759714041, 81.8296836360348, None]"
CC(=O)CCC1CCC1,"[85.4039748999994, None, 83.6808351859982, None, 88.9832862360226, None, None, None, None, 95.0456506850189, None, None, 89.5794197860156, None, 97.2224794060161, None, 96.7832231060194, None, None, 98.6720251960303, None, None, None]"
CC(=O)/C=C/C1CCC1,"[None, None, 96.4129927960267, None, 100.94235275797, None, None, None, None, 94.7193460050224, None, None, None, 105.100854900993, 79.0780566710264, None, None, 99.0541781769929, None, None, None]"
CC(=O)[C@H](C)n1cccc1,"[87.0649912229791, None, None, None, None, None, None, None, None, None, 93.8439709500209, None, None, None, 100.587182664046, None, None, 117.743906233033, 117.597069127047, None, None]"
N[C@@H]1CC[C@@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, 99.7733034910321, None, None, 96.0923356970159, None, 96.9463754460355, None, None, None, None, None]"
CCc1cncc(CO)c1,"[78.8979615880531, 102.618429297018, None, None, None, None, 99.5555578680112, 84.0328677350368, None, None, 100.290998416045, None, None, 87.2024156940245, None, 105.625452424988, 105.949874578061, 82.2664298999309, None, None, 111.311938983042]"
CCOc1c(O)c(=O)c1=O,"[None, 68.60555897, 109.057299146027, None, 118.744155578968, None, None, None, None, None, 101.765644566031, None, None, None, None, None]"
CCc1cncc(C=O)c1,"[79.3943212070483, 102.878218023005, None, None, None, None, 99.3296546280108, None, None, None, 100.425912851061, None, None, 87.4829122170654, None, 105.660592929078, 106.321359906051, 90.3550209100549, 111.640753699068]"
C[C@@]12CC[C@@H](N)[C@@H]1CC2,"[None, None, None, None, None, None, None, None, None, None, 98.3695658580449, None, None, 98.2735569810376, None, 97.5519216310404, None, None, 98.0100032010253, None, None, 97.2525998380114, None, 96.9093524150219, None]"
COC1=CCCCC=C1,"[61.6552692860339, 96.6872142290121, None, None, None, None, None, None, None, 96.4726061510189, None, None, 105.964307285025, 78.6871185640147, None, 96.589950334008, None, 79.5053903000176, None, 105.242044425993, 106.64829209501]"
COC1=CCCC(C)=C1,"[60.2672193780071, 102.387505984995, None, None, None, None, None, None, None, 96.8898996360354, None, None, 110.568340818029, 76.7556458620044, None, None, None, 82.6266200660203, None, None, 112.133348264037]"
COC(=O)[C@H](O)C1CC1,"[None, 102.237531333981, None, None, None, None, None, None, None, 98.6983805739995, None, None, None, 108.779312659016, 106.159462583996, None, None, None, None]"
C/C(O)=C(\C#N)C(N)=O,"[None, None, None, None, None, None, None, None, 92.3862675429916, None, None, None, 120.93165195301, None]"
CN(C)C(=O)N1OCCO1,"[93.0620947359618, None, 99.5674805390167, None, 55.3707666509564, None, None, None, None, None, 92.906472503998, None, None, None, None, None, 96.5585748841228, None, None, None]"
CC(C)Cc1ccn[nH]1,"[88.0006071420067, None, 75.9122737659935, 110.291609349014, None, None, None, None, None, None, None, None, 95.6060162220309, None, None, None, None, None, 118.943703441035, 115.132841284026, 106.76751880503]"
CO/C(O)=C1/NC=NC1=O,"[43.4713134839657, None, 114.386105573985, None, None, None, None, None, None, None, 101.939464559021, None, None, 59.8486708749937, 79.2681918979744, 110.311062128001]"
C=C(/C=C(\C)CC)CC,"[None, 109.590054287002, None, 95.2182156599756, 93.025071704984, 73.134291423016, 85.0506873329996, 77.6523562230233, 110.072608708032, None, 98.9387165209991, 85.317378658004, None, None, 82.5099033920296, None, 99.9157480340292, None, None, 85.3675793780199, None, 100.285978344022, None, None]"
C#CCC[C@H](N)C(=O)O,"[None, 123.390859724008, 78.1844838549996, None, None, None, None, 109.935184237022, None, 86.5535713880218, None, 97.865676131033, None, None, 99.9772439160166, None, None]"
C=C(C)[C@H](OC)OO,"[None, 102.930301270016, None, None, 85.6593710629609, None, 44.5167434780014, 110.590303633009, None, 88.9494007500011, None, None, None, 96.1212011110143, None, None, None]"
CCCCC(C)(OC)OC,"[89.3152384970406, 86.874228486997, 88.5352448100124, 85.7283970530364, 87.6397894669903, 89.2650377770246, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC1(CO)CCCC1,"[88.2842412099684, None, 82.7885173880039, 80.7566432459974, 94.6396523619739, None, None, None, None, None, 100.134121166013, None, None, 95.6693946310136, None, None, None, 93.197636680012, None, 103.338809628983, None, None, None, None, None, None, None, None]"
CCON(CC)CCO,"[87.6987753130197, 54.7633379389562, 54.62277592299, 69.4621087549776, 86.6671505169848, 70.7146167190256, 84.9201654610081, 98.1900982839987, 101.301915414989, None, None, 93.672033484027, None, 95.3142245370186, None, 100.90846727202, None, None, 96.0490375760182, None, 93.5057435990188, None, 105.604117119007]"
CCOCCNCCO,"[87.8117269330199, 88.6394113039991, 87.2871294089889, 80.7742134980244, 85.3318113650032, 87.8355722750311, 81.3584243770119, 97.898306599022, 101.365921333042, None, None, 93.9092318860345, None, 94.9207763940488, None, 88.8835123050605, None, 95.1065190580436, 91.588076095045, None, 92.6366436339302, None, 108.031321931014]"
N[C@H](CO)CCCCO,"[None, None, 99.3290271190124, None, 88.3187542050239, 88.0081372500234, 85.9612028920193, None, 100.64616851004, None, None, 94.0466563570443, None, 104.034089601011, 95.5294601240459, None, 95.213195588024, None, 95.6637470500279, None, 93.6481881420159, None, 104.952762777046]"
COC(CNCCO)OC,"[None, 88.0652405689506, 80.606668594948, 83.3934360639034, 86.0766645479061, 81.3979574439477, 97.7715497809853, None, None, None, None, None, 94.3691959829433, 89.1445560489365, None, 96.5993629689485, 91.6978901698391, None, 92.6228384359294, None, 107.885739842989, None, None, None]"
CCOCC1(C=O)COC1,"[88.4423734780328, 86.8221452399858, 85.3073385138867, 77.5061466260001, 84.574408002025, None, None, None, None, None, 101.560449123014, None, None, 94.3566458030107, None, 93.0940976950237, None, 88.0526903890179, None, None, None, None]"
O=C(CO)C1CCCC1,"[None, 83.1851030760013, 91.8541399110154, 83.8703429039834, None, None, None, None, None, 78.8421132870157, None, 105.639885131988, 83.6990329469879, None, None, None, None, None, None, None, None]"
C/C=C(/C=C/C)OC,"[99.3685601860196, None, 112.435180092988, None, 104.276308075042, None, 59.6328077790393, 80.3487623960285, None, None, 105.612274736022, 101.035851599019, 108.823865798046, 81.9043572070246, None, None, 95.2872416500154, None, None]"
CCCCC(C=O)C=O,"[88.3871526859582, 86.8635608339883, 88.7178499289794, 77.2331802109402, 70.6424531839581, None, None, None, 99.8090715040131, None, None, 95.4936921109935, None, 96.2121899159986, None, 98.1022470240064, None, 81.7951706410149, None, None]"
COO[C@@H]1C=CCCC1,"[None, 36.5272988899838, None, None, None, None, None, None, None, 96.1475564890191, None, None, None, 108.614905301003, 107.791613493013, 83.2842494980007, None, 96.9432379010077, None, 97.4847781679959, None]"
COC(=O)CC(=O)CCO,"[93.3394537141176, 100.624833204129, None, 83.7900217521149, 79.1395525531565, None, 86.5366286451003, 80.7014224541368, 95.5627181011402, 98.588566499134, None, None, 89.0805501310981, None, 91.199648024241, None, 93.4856633111052, None, 103.354497354158]"
CCOC(=O)C(=O)NOC,"[90.6160646540023, None, 101.317603140021, None, 84.1759397869966, None, 79.6020266860589, 67.1095775140673, 61.1865200630403, 101.733014098042, None, None, 96.0484100670554, None, 91.4161386290511, 98.5408758150404, None, None]"
CO/C(C)=N/C(C)=O,"[81.4657284159906, None, None, None, 86.4814078530257, 86.0352489540107, None, 98.4599271540308, None, None, 95.5564430110491, None, None, 95.7026526080366, None, None]"
CCO/C(C)=N/C(C)=O,"[90.43157700804, 82.607167286998, None, None, None, 86.240444396992, 85.9141397170311, None, 101.484520534028, None, None, 96.3439668060226, None, 95.50749730903, None, None, 95.703280117035, None, None]"
Cc1ccc(CO)[nH]1,"[110.441583999992, None, None, None, 107.45338614201, 81.7004167820045, None, None, 86.8905437210271, None, None, 117.610246816013, 117.477214908028, 83.0432860420384, None, None, None]"
O=C(O)CCN1CCC1,"[None, 112.048634548966, 94.9276789929958, 78.5973847769915, 81.679081475987, None, None, None, None, 112.331641107964, 92.9936962549918, None, 91.3433475849852, None, 93.2961555930129, None, 100.878346839989, None, None, None]"
CCn1ccc(=O)c(O)c1,"[83.4524219100398, 72.7803763469821, None, None, None, None, None, 120.931024444012, None, None, 101.360901261019, None, None, 90.7246237110135, None, 111.330136744032, 115.009222011017, 90.0381288650346, 114.046623205022]"
CNCCCN1CCCC1,"[82.5858319809805, 83.0702689290416, 80.4617140160286, None, 77.944147908, None, None, None, None, None, 91.3358174770399, None, None, 93.0231891780244, 90.43157700804, None, 97.1245880020136, None, 90.2125763670222, None, 89.465840657017, None, 95.7798362150201, None, None, None, None, None]"
CCOCC[C@@H]1CO1,"[87.5983738729879, 86.5102732669885, 86.6025170900053, 84.6936347120093, None, None, None, None, 101.360901261019, None, None, 93.7649048160065, None, 94.1527053780262, None, 97.0768973179913, None, None, 102.853745171995, None]"
CC(C)CCn1cnnn1,"[88.3162441689946, None, 87.8794979050272, 86.2128340010261, 103.595460810013, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)OC1=NCCN1,"[89.3183760420327, None, 70.4516904480117, 111.596828069001, None, None, None, None, None, None, None, None, 97.3184882830234, None, None, None, 87.5205627570416, None, 91.0013551800282, None, 92.6460562690135]"
CCCCCn1cnnn1,"[87.9409937869789, 88.5126544859981, 89.8097155890049, 86.108667506968, 104.183436742991, None, None, None, None, None, 100.244562750019, None, None, 95.3330498070067, None, 96.1324962730215, None, 97.6065149140096, None, 93.537746558045, None, 119.604470418008]"
CO[C@]1(C)OC1(C)C,"[None, None, None, None, None, 93.5069986170156, None, None, 95.3054394110051, None, None, 98.3576431870037, None, None, None, None, None, None, None, None]"
CC[C@H](CO)C(C)=O,"[87.4289464429876, None, None, 95.6907299369954, None, 85.8093457140103, None, 100.365044478001, None, None, 95.3782304550353, None, None, 93.3789867810178, None, 103.25974349504, 94.8787332910123, None, None]"
O=CCCC[C@H](O)CO,"[None, None, 84.6032734159878, 92.3843850160321, None, None, None, 98.983897168992, 91.4393564620282, 87.4734995820178, None, 97.3028005580273, None, 97.9177593780085, None, None, 110.103984158024, 93.6174402010222, None, 104.356001718019]"
CC[C@H](C)OCC(=O)O,"[89.896311831036, None, None, None, 79.7080757070052, 88.6770618439753, None, 109.640255007018, 99.0924562260033, None, None, 98.1273473840144, None, None, 100.56521984903, None, None, 83.8979533000207, None, None]"
CNc1cc(C)cc(C)n1,"[80.5677630370106, 102.859392753017, None, None, None, None, None, None, None, None, 90.7239962020151, None, None, 93.6952513170041, 112.602724996029, None, None, None, None, 91.3784880890035, None, None]"
CCO[C@H](C)CN(C)C,"[86.6721705889721, 85.8840192849645, None, None, None, 78.9004716239754, 78.5911096869717, None, 101.230379388992, None, None, 93.0351118489943, None, None, 100.772925328005, None, None, 89.9741229470179, None, 91.4851646190195, None, None, None, None, None]"
CC(=O)C1(C(N)=O)CC1,"[79.9722569959803, None, 90.8570281099646, None, 98.2189636979971, None, None, None, None, 93.9155069760187, None, None, 110.676272366006, None, None, None, None, None]"
C=CCCOCOC,"[None, 100.254602893994, 73.0721680319945, 85.9273174059978, 89.3955596490161, 89.1062779999974, 84.2719486640396, 109.440707145022, None, 106.284336875037, 85.477393453028, None, 94.5982367680071, None, 95.9153781590346, None, 95.9304383750323, None, None]"
C=CC(=O)NC[C@H](C)O,"[None, 100.855756516046, None, None, None, None, None, None, 109.657197750047, None, 108.980743048042, 107.363652355023, 91.963326477025, None, None, None, None, None, 104.864911517018]"
C=C(C)/C=C(\C)C(C)=O,"[None, 95.6656295769518, 107.861266991979, None, None, 89.4545454950099, 83.9136410250168, None, 111.822731309001, None, 88.7366751990032, None, None, 96.6370135089961, 86.0408965349964, None, None, 96.070372882, None, None]"
Cc1cc(N)cc(CO)n1,"[100.631108293971, None, None, None, None, None, 97.7684122360289, None, None, None, 91.5460329920085, None, None, 113.215801289015, None, None, 113.520143154031, 79.3070974560188, None, 104.193476887037]"
CCN(N)C(N)=O,"[None, 75.1536153849828, 73.6701841090185, 78.1267530270027, 100.282213289996, None, None, None, None, None, None, 80.0337528780034, None, 110.95112130799, None]"
CC(C)[C@@H]1COC(=O)O1,"[89.1815790799857, None, None, None, None, None, None, None, None, None, None, None, 95.8557648040068, None, None, None, None, 95.9153781589989, None]"
C=C(C(=O)O)[C@H](C)OO,"[None, 103.697117268006, None, 112.164096204995, None, None, None, 47.4484655259832, 109.787719622002, None, 113.596699252016, None, 101.771292147017, None, None, None]"
CCCN(CCC=O)N=O,"[90.0764069139736, 78.3081031279728, 71.3753836959981, 68.2742342180161, 71.8271901759988, None, None, 45.4818523199903, None, 100.355631843024, None, None, 96.7863606509758, None, 86.5968695090195, None, 85.8551538710374, None, 87.3053271700143, None, None]"
CC1=CC2=C(CCC2)CC1,"[102.498575078, None, None, None, None, None, None, None, None, None, None, 80.0852086160161, None, None, 110.475469486014, 77.609685611024, None, 95.3455999870107, None, 83.6626374250085, None, 75.1046696829994, None, None, None]"
CCc1[nH]c(=O)ccc1C,"[None, 102.466572118974, None, None, None, None, None, None, 104.974098082957, None, 100.227620006991, None, None, 82.5651241839972, None, 93.3984395600044, 114.41057842503, 108.995175754899, 87.6824600789896, None, None]"
CNC1(C(=O)O)CC1,"[78.2754726600196, None, 95.9925617660181, None, 109.145777915018, None, None, None, 93.1129229650475, None, None, 90.2251265470262, None, None, None, None, None]"
C=CC[C@H](O)[C@H](C)CC,"[None, 100.46230837304, None, None, None, None, None, 87.9598190570027, 109.664727858028, None, 105.924146709019, 85.3374589460246, None, None, 104.322116232033, None, 99.4363311580268, None, None, 95.9178881950283, None, 99.4281735410474, None, None]"
Cc1cc(N(C)C)ncn1,"[100.168634160997, None, None, None, None, None, None, None, None, None, 92.4973366359252, None, None, 111.456266053034, None, None, None, None, None, None, 105.493048026037]"
Cc1ccnc(N(C)C)n1,"[98.8012920499893, None, None, None, None, None, None, None, None, None, 92.315359026028, None, None, 114.709900218024, 104.236147499036, None, None, None, None, None, None]"
C/C=C/C(C)=C/CC,"[100.989415933029, None, 111.935682929001, 98.1731555410058, None, 99.0999863340199, 69.110076206046, 82.3925592090405, None, None, 105.879593570025, 107.639128806041, 89.5800472950141, None, None, None, 77.2595355890163, None, None, None, None]"
C/C=C\C=C/C=C(C)C,"[100.96243304599, None, 114.177145076978, None, 115.002319411999, None, 98.3846260740069, None, None, None, None, 106.245431316993, None, 97.9296820490141, None, 93.2095593510175, None, None, None, None, None, None]"
CCN1C=NCC1=O,"[84.3936854100176, 92.6378986519984, None, None, None, None, None, None, 100.957412974039, None, None, 91.8296670600058, None, 109.287594949017, 77.0794405060073, None]"
Nc1ncc(CCO)o1,"[117.382461049018, None, None, None, None, None, 96.6552112700215, None, None, 86.593104455029, None, 136.963879394018, 84.4583188370327, None, 94.2869923040082, None, 104.14766873001]"
COC(=N)CCC#N,"[82.6253650480234, 98.6099018050088, None, 100.589065191041, 76.6521068770161, None, None, 99.0698659020246, None, None, 97.9453697740458, 92.4785113660441, None, 92.2463330360239, None]"
COc1ccc(NN)nn1,"[70.555856942034, 104.846713755993, None, None, None, 86.4217944979979, 60.979442093028, None, None, None, 97.5186636540174, None, None, 112.334151144029, None, 71.6351724220199, 78.6287602269837, None]"
CC(=O)/C(O)=C(/C)O,"[None, None, 99.9213956149792, 104.914484728, None, 101.593707099966, 107.83114656002, 90.0669942790331, None, None, 68.9575915190029, 79.8455001779793, None, None, None]"
CO/C=C(\O)C(C)=O,"[56.54420848099, 100.371947076947, None, 116.740519341998, 103.985771407991, 90.2408142720222, None, None, None, None, 107.973591103017, 79.1495926970241, 96.7995383400495, None, None]"
CC1(C=O)COC1,"[82.4226796409644, 83.8176321480095, None, None, None, None, None, 100.95176539291, None, None, 89.3064533710271, None, None, None, None]"
CCC(C=O)C=O,"[90.048796517972, 76.9558212329627, 70.811880613994, None, None, None, 99.3378122450259, None, None, 97.9158768510133, None, 82.1120626859996, None, None]"
CC(=O)C(=O)OCCO,"[87.774076393008, None, 80.7277778319633, None, None, 96.5548098300253, None, 97.2023991179955, 93.3796142900162, None, None, 98.4160015240347, None, None, None, 107.970453558025]"
CC(=O)CCOC=O,"[86.2680547930293, None, 84.3321895279945, 83.4994850849923, 95.2546111820264, 102.638509585003, None, 95.081418698, None, None, 92.3172415530232, None, 98.9330689400133, None, 98.7517188390075]"
C=C(COO)C(=O)OC,"[None, 101.016398820033, 58.0226196850383, 45.4762047390046, 103.909842819004, None, None, None, 110.636739299035, None, 83.3570405420309, None, None, 98.4850275140388, None, None]"
Cc1cnc(C(=O)O)nc1,"[107.229992938039, None, None, None, None, None, None, None, None, None, 89.9785155100424, None, None, 106.594953830038, None, None]"
CCOC(=N)C(C#N)C#N,"[92.4640786590092, 84.2443382679666, 100.523804254921, None, 80.9643487250081, None, None, None, None, 102.201135812002, None, None, 96.5403771230261, None, None, 79.5160579530263]"
CC(=O)/C=C/CN(C)C,"[86.8955637929788, None, 96.2178374969844, None, 92.0267048860077, 63.0690470629958, 80.4623415249557, None, 94.6716553210001, None, None, None, 106.519652750014, 72.4264612709839, None, 92.1886022079913, None, None, None, None, None]"
CC1=CC(=O)CN(C)C1,"[101.93193445104, None, None, None, None, None, 80.6405540810051, None, None, 86.2655447570356, None, None, 112.408824715019, 76.0911138310414, None, 92.1453040870293, None, None, None, None]"
CC(=O)C/C=C\N(C)C,"[83.72476081603, None, 65.4811916590052, 89.8799965970415, None, 92.3617946919821, 63.90488905099, None, 93.9813954210307, None, None, 72.1334145680461, None, 106.376580698018, 100.299783542023, 89.6666435370451, None, None, None, None, None]"
C=NC1(C(=O)OCC)CC1,"[None, None, 95.8256443719758, None, 97.5079960010086, None, 90.2175964390095, None, None, None, 98.8395700990354, None, 96.1808144660422, None, 101.478872953006, None, None, None, None, None, None]"
CN(C)Cn1cnnn1,"[81.2617879910062, None, 78.2773551870505, 96.9269226670489, None, None, None, None, None, 92.7665379970303, None, None, None, None, None, 91.1074042010815, None, 119.885594450047]"
COC1(C(=O)O)CCC1,"[81.5542071850169, 79.4457769449541, 89.3924221040597, None, 111.881089646032, None, None, None, None, 95.8074466110574, None, None, None, None, None, 99.6961198840486, None, None, None]"
CC(C)C[C@](C)(N)CN,"[85.7120818190419, None, 84.0855784910107, None, None, None, None, 88.5051243780171, None, None, None, 93.2672901790501, None, None, None, 96.3069437750447, None, 99.655959308043, None, None, 99.0428830150214, None, 90.9247990820432, None, 97.8255155550274, None]"
CCN1CCC(=O)CC1=O,"[83.055836222078, 96.4224054310029, None, None, None, None, None, None, None, None, 100.05882008606, None, None, 92.1164386730308, None, 89.610167727045, None, 90.2376767270658, None, 89.0416445730179, None]"
COC(C)(CO)OC,"[None, 90.3581584550113, 89.0824326579863, 85.256510285015, 97.2331470589892, None, None, None, None, None, 101.667753161993, None, None, 92.6109157649952, None, 107.115158791008, None, None, None]"
Cc1cccnc1N=O,"[104.344706556047, None, None, None, None, None, 45.7090105779875, None, None, 89.1445560490435, None, None, 110.736513230032, 112.424512440051, 107.094450994025]"
COC(=O)C1N=CC=N1,"[None, 100.415872707015, None, 66.9232073409671, None, None, None, None, None, None, None, None, 76.7280354659671, None, None]"
O=C=C1N=CC=N1,"[None, None, None, None, None, None, None, 113.402171462008, None]"
CC1=C(N)[C@H](C)OC1=O,"[None, None, 113.941829202001, None, None, None, None, None, None, 88.17505464403, None, None, 90.9894325090227, None, None, 101.501463277021, None, None]"
COC1COCOC1,"[None, 89.6741736450261, None, None, None, None, None, None, 94.6409073800421, None, None, 95.8338019890622, None, None, 95.0531807930712, None, None, None]"
C=C(CN)c1ccoc1,"[None, None, 75.5847140680001, 119.947717840962, None, None, None, None, None, 110.001700190997, None, 77.5544648190208, None, 98.4291792130014, None, 118.933035787991, 117.909568609007, 116.990895433008]"
C=C(CN)c1ccco1,"[None, None, 76.0540908000279, 122.523014776987, None, None, None, None, None, 111.138118990017, None, 78.2585299170267, None, 98.8878882920204, None, 117.414464008008, 118.546490244039, 117.888860812023]"
O=C1C[C@H](CCO)N1O,"[None, None, None, None, None, 94.8730857100266, None, 69.6880119950136, None, 99.356637515014, None, None, 99.0397454700293, None, 93.5346090130173, None, 100.967453118013, 71.8880585490235]"
COCOC(=O)C(C)=O,"[85.9668504729337, None, 95.4165085039743, None, None, 79.9069960599667, 87.13527223098, None, 97.4176347049871, None, None, 95.3738378920107, None, 93.433580063987, None, None]"
C=C1CC2(C1)OCCO2,"[None, None, None, None, None, None, None, None, None, None, 109.330893070014, None, 88.4674738380051, None, None, None, 94.0071232900014, None, None, None]"
CCCCCC/C(N)=N/O,"[90.3004276270144, 86.9131340450058, 88.4417459689987, 87.858162598974, None, 102.591446410015, 106.599346393027, None, 68.1945405750033, 100.075135320019, None, None, 97.1227054750183, None, 96.2034047900208, None, 97.8524984420306, None, 95.9887967120276, None, 89.6616234650221, None, 89.0786676039958, None, 85.9442601490264]"
CCC[C@H]1C[C@H]1CCC,"[88.6751793170158, 84.2819888079785, None, None, None, None, 84.2468483039959, 88.6588640829856, None, None, None, None, 97.231892041028, None, 94.767036689009, None, None, 106.70100285102, None, None, 94.7494664370177, None, 97.2482072750225, None, 99.8128365580037, None, None]"
Cc1cccc(N)c1C=O,"[100.989415932994, None, None, None, None, 110.142262207035, None, 103.234015626034, None, None, 90.4504022780281, None, None, 112.373684211037, 110.319219745016, 112.354858941049, 98.3488580610259, None, None]"
Cn1ncnc1C=O,"[103.630601313996, None, None, None, None, 103.892272566977, None, None, 93.8050653920122, None, None, 117.206131020035, 93.4768781850204]"
CCN1CCC(NN)CC1,"[81.151346406964, 81.4550607629819, None, None, None, 67.0712994650213, 66.8761441660146, None, None, None, 99.3886404739689, None, None, 90.5300959210053, None, None, None, None, None, 89.2556251420127, 78.0495694200192, 78.8584285209745, None, None, None, None, None]"
CCOc1nncnc1C,"[None, 75.4008539310006, 106.668372383031, None, None, None, None, None, 101.508993385002, None, 101.514640965987, None, None, 96.2498404560462, None, 109.692338254029, 90.5859442220426, None, None]"
COCC(C)(C)C#N,"[84.4005880089645, 87.3147398049906, 75.5671438160088, 81.0365122599685, None, None, None, None, None, None, 95.150444688004, None, None, None, None, None, None, None]"
C=C(/C=N\O)CC,"[None, 107.880092262003, None, 60.1097146190124, None, 78.2509998090457, 110.703882762043, None, None, 78.1029076850272, 87.2865019000262, None, 100.671896379046, None, None]"
C#C/C(C)=C\C(=O)OC,"[None, None, None, None, 104.966567975047, None, None, None, 131.083492555026, 88.0413952270464, None, None, None, None, None, None]"
C[C@]1(O)CCO[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 101.092327409019, None, None, None, 100.781710454019, None, 95.4114884320227, None, None, None, 101.04965679702, None]"
CN(C)C[C@@H]1CCNC1,"[77.5174417880072, None, None, None, None, None, None, None, None, 91.0823038410379, None, None, None, None, None, 91.2078056410064, None, None, 95.6794347750239, None, 88.9537933130257, None, 90.3882788870066, 88.8483718010065, None]"
Cc1ccc(/C=C/CO)o1,"[112.08691259794, None, None, None, 125.296604556976, None, 99.2185855350059, 74.6923962700058, None, None, 84.1113063600171, None, None, 118.177514952008, 118.260346140013, 104.782080329013, 110.064451091017, 73.227790263994, None, 104.610770371911]"
CCOC(=O)C1CC(C)C1,"[89.972867928914, None, 100.373202095051, None, 93.8107129730336, None, None, 90.6625003200277, None, None, None, None, None, 95.9837766400046, None, 91.4017059220519, None, None, None, 99.4764917340324, None, None, None, None]"
C=C[C@H](CC)CC(C)=O,"[None, None, None, None, None, 83.9356038400327, None, None, 109.598839413016, None, 105.757229315048, None, 97.9792552600316, None, 100.37759465804, None, None, 90.5118981600156, None, 95.1134216570262, None, None]"
C[C@@H]1CC[C@H](CC=O)C1,"[None, None, None, None, None, 84.9283230779875, None, None, None, 100.525059272989, None, None, None, 95.0914588420103, None, 95.0061176180117, None, None, 88.6908670420118, None, 88.8489993100049, 95.7660310169836, None]"
C=CC[C@](C)(C=O)CC,"[None, 99.5593229220017, None, None, None, None, None, 88.7962885539954, 109.566836454025, None, 104.726232028047, 85.6273681040418, None, 99.3108293580227, None, None, 87.7602711950428, 95.781091233017, None, 101.153195782044, None, None]"
CCC1(C=O)CCCC1,"[90.3600409819709, 73.0495777079802, 80.215730487972, None, None, None, None, None, None, 100.507489020998, None, None, 96.6244633289921, None, None, None, None, None, None, None, None, None, None]"
CCCCC[C@](C)(O)CO,"[89.6020101099229, 87.1672751899705, 86.0917247639038, 87.2908944629794, None, None, None, None, 97.1434132720017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](CO)C(C)C,"[None, None, None, 95.931065883995, None, 86.623224886953, None, 109.531695950007, None, 104.804043143993, None, 92.490434037014, None, None, 94.8316701159885, None, None, None, None, None, None]"
CC(=O)/C=C/CC(C)=O,"[87.4734995819821, None, 96.5730075909794, None, 94.0347336859674, 66.3772745110257, 86.1984012939912, None, 95.4121159410211, None, None, None, 105.89339876799, 78.933102092, None, 95.1196967470103, None, None]"
C=C(CO)[C@H](C)O,"[None, 96.3941675260029, 82.6140698859806, None, None, None, 110.188697873024, None, 77.1553690950296, None, 103.480626663018, None, 100.610400497023, None, None, 104.15394382003]"
CC(C)(C#N)CC(=O)O,"[78.3055930920148, None, None, None, 71.613209607004, 93.2672901789788, None, 110.193090435978, None, None, None, None, None, None, 93.1079028930245, None, None]"
C[C@](O)(C(=O)O)C1CC1,"[None, None, None, None, 109.050396546973, None, None, None, None, 103.639386440009, None, None, 106.737398372999, None, 106.922513527995, None, None, None, None]"
O=C(O)c1cc(O)c[nH]1,"[None, None, 118.121666651042, None, None, 114.302646876982, None, None, None, 111.959528271012, None, 81.7882680419967, None, None]"
C=COC[C@@H]1COCO1,"[None, 101.748701823003, 67.8889436919901, None, None, None, None, None, None, 115.80302089601, None, 108.998940808996, 97.3975544170021, None, None, 94.6145520020016, None, 92.7131997320223, None]"
CN1CCC/C1=C/C#N,"[75.7867719659537, None, None, None, None, None, None, None, None, 90.294780045993, None, None, None, None, 97.1452957990326, None, None, None, 122.324094424026]"
NC/C=C/c1cnc[nH]1,"[67.8130151030391, 91.7506009260271, None, 124.369773764033, None, None, None, None, None, 98.6168044040271, None, 71.8491529910147, None, 106.252961425045, 102.573248649026, 115.03871493405, 115.318583948021, 89.4921960350218]"
Cc1cn(N)nc1C,"[None, None, None, 78.2108392330401, None, None, 108.640633170009, None, 90.2037912410087, None, None, 118.843929510002, 82.6912534930354, None, 90.8877760509226, None, None]"
CCc1ccn(N)n1,"[80.1178390840051, 106.177660344985, None, None, None, 78.8590560300086, None, None, 100.075135320019, None, None, None, None, 118.635596522029, 118.896012757049, 83.6331445020116, None]"
O=CCc1ccoc1,"[None, 73.2472430429805, 101.179551160013, None, None, None, None, None, 88.8264089860263, 80.7302878680283, None, None, None, 118.183790042028]"
Cc1ccc(C(N)=O)o1,"[112.708774016975, None, None, None, 109.40493913197, 102.800406906987, None, None, None, 86.276212409973, None, None, 118.484994361981, 119.389234830874, None, None]"
CCn1cncc1N,"[84.6421789740679, 66.2141221710809, None, None, None, None, 110.725218068132, None, 100.306686141112, None, None, None, None, 114.495292140102, 115.017379628104, 79.0705265631168, None]"
C[C@@H]1CC(=O)O[C@H](C)O1,"[None, None, None, None, None, None, None, None, None, 102.015393148007, None, None, None, 92.6090332379999, None, None, 103.291118945032, None, None]"
CC(C)=NN1CCCCC1,"[89.7482197071245, None, None, None, None, None, None, None, None, None, 87.9322086611081, None, None, None, None, None, 92.9792635480996, None, 100.070742757102, None, 97.7640196731113, None, None, None, None, None]"
C=C(C)/C=C/C(=O)CC,"[None, None, 112.140878372018, None, 96.8070684479948, None, None, 84.2242579800173, 111.235382885021, None, 91.0860688949927, None, None, 109.497182955022, 107.624068590008, 88.8420967110224, None, 100.247700295011, None, None]"
C[C@](O)(C#N)CCC(=O)O,"[None, None, None, None, None, 89.6942539330467, 95.9586762799966, None, 114.765748518954, None, None, None, None, None, None, None, None, None]"
COC(=O)c1cnoc1C,"[95.72336040502, 101.145665674027, None, 116.77816988201, None, None, None, None, 114.999809376005, None, None, None, None, None, 89.6785662080863, None, None]"
Cc1cc(C(=O)O)c[nH]1,"[111.242912993038, None, None, 117.261979321037, None, 110.887742899007, None, None, None, 88.0489253350274, None, None, 118.773648502037, 112.786585133029, 119.510971577066, 101.41298450803]"
COc1cc[nH]c1C(=O)O,"[66.3201711919915, 106.565460906969, None, None, None, None, 121.338905293981, None, 111.192084763988, None, 97.6159275490215, None, None, 118.32811711202, 118.083388601996, 94.7513489639772, 112.061184729005]"
COc1ccoc(=O)c1,"[72.7063302850264, 106.049021000025, None, None, None, None, None, None, None, 98.567858702008, None, None, 117.32284769399, 110.403305951018, 115.053147641013]"
CO/C=C1\C=CC(=O)O1,"[52.0455964600406, 100.763512693029, None, None, None, None, None, None, None, 96.3985600890275, None, None, 108.099092903057, 114.226718287995, 118.408438264067]"
COCCCN=C(N)N,"[84.2242579800173, 85.5150439930043, 86.793279826023, 78.6344078079694, 82.4465249830112, None, 98.6117843320041, None, 94.8975585610005, None, None, 93.4153823030329, None, 95.9316933930291, None, 86.9777674720209, None, 97.4057120340172, None, None, None]"
Cc1cc(=O)nc(C)n1O,"[106.759361188015, None, None, None, None, None, 98.8358050450449, None, None, None, 90.3230179510644, None, None, 114.215423126059, 94.8693206560004, None, None, 72.8374796660163]"
CC(C)n1ncnn1,"[84.2066877279903, None, 106.940711289021, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc(=O)n(N)c1,"[106.276179257986, None, None, None, None, None, None, None, None, 89.0359969919965, None, None, 109.624567282022, 114.057290857995, 84.5555827320012, None, 113.592306689028]"
Cc1ccn(N)c(=O)c1,"[103.008739895032, None, None, None, 69.9641159550299, None, None, None, None, 90.9323291900242, None, None, 114.94145103901, 113.378326120033, 85.0444122430154, None, 114.24115099503]"
Cc1cc(=O)[nH]nc1C,"[103.560320305995, None, None, None, None, None, None, 103.228995554046, None, 90.2150864030159, None, None, 113.875940757025, 103.182559888021, 89.4407402970091, None, None]"
NC[C@@H]1C[C@H](N)C(=O)O1,"[89.8825066330351, None, None, None, None, None, None, None, None, 99.9339457950189, None, 90.83506529502, None, None, 97.1283530560041, None, None, 100.058192577026, None]"
CNC(=O)On1cccn1,"[99.5486552689929, 106.648292094974, None, 70.220767136024, 65.7491380020064, None, None, None, None, None, 94.1301150540119, None, None, 108.412847403014, 119.97721076403, 119.140113758039, None]"
Cc1cnc(C#N)c(N)c1,"[None, None, None, None, None, None, None, 111.335784325018, None, None, None, None, None, 107.410715530011, 96.212817424997, None, 111.999061338019]"
CO[C@H]1OCC=C[C@@H]1O,"[84.6653968070093, None, None, None, None, None, None, None, None, 95.923535776014, None, None, None, 79.8542853040285, None, 109.250571918003, 109.300145128914, None, 108.193846762031]"
COC1=C(O)C(=O)CC1,"[57.7866763009563, 107.290861310993, None, 121.598694020002, None, None, None, None, None, 97.6115349859969, None, None, 84.4727515439963, 92.5080042889696, None, 84.5060095210193, None]"
CN1CN=C(N)N(C#N)C1,"[81.0264721160296, None, None, None, 108.933052364056, None, None, None, None, None, 91.2774591400445, None, None, 81.4933388120279, None, 98.9054585440474, None, 89.1784415350293, None]"
COC(=O)C1CNC1,"[None, 100.725234643947, None, 94.0359887039999, None, None, None, None, 97.3128407020376, None, None, 91.8622975280304, None, None, 92.1446765780309, None, None]"
CC(C)OCOCO,"[86.2492295229698, None, 85.6963940940101, 89.9270597719583, None, 89.3133559699383, 99.3045542680028, None, None, None, 93.5553168100007, None, None, None, 94.7852344499987, None, 96.68407668402, None, 104.991668335019]"
COC1=C(C)CC[C@@H]1O,"[None, None, None, 107.635363752015, None, None, None, None, None, 95.4064683600354, None, None, 85.5589696230361, None, None, 83.5496858050439, None, 95.6336266180326, None, None, 103.904822747017]"
COCc1cc(OC)no1,"[84.9333431500105, 72.482937080984, 105.368173734996, None, None, 108.382099461949, 73.8050985439989, None, None, None, 96.1130434939636, None, None, 82.7144713261195, None, 121.771886504029, None, None, None]"
C=CC(=C)[C@H](O)C=C,"[None, 112.22496457802, None, None, None, None, None, 108.36013664704, None, None, 111.301271330033, None, None, 107.206147596028, 107.412598057006, 109.506595590034, None]"
COC(=O)CCC(=O)C=O,"[93.9719827859474, 102.738911024928, None, 94.8297875889932, 79.4846825029272, None, None, None, None, 98.509500364977, None, None, 94.9308165379522, None, 89.8523862010042, None, 87.8613001439661]"
NCCCCn1cncn1,"[88.3833876320391, 82.7307865600069, 91.0710086789951, 85.8124832590024, 100.971845681002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)OCCCCN,"[84.6792020051171, None, None, 86.915016572108, 86.0308563910931, 85.4322128051421, 90.0036158700861, 81.7706977901124, 87.9654666381311, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)OCCCN,"[84.6829670590006, None, None, 83.3733557760254, 84.9672286359963, 84.7432079230268, 82.3166306200182, 86.4067342820359, 100.12345351304, None, None, None, None, None, None, None, None, 92.5500473920418, None, None, None, 90.0820544950307, None, 98.3287777730409, None]"
Cc1oncc1CO,"[112.808547947937, None, None, None, None, 107.02165995003, None, None, 89.2179746020364, None, None, 115.12719370304, None, None, None]"
Cc1nocc1CO,"[111.092938341989, None, None, None, None, None, 84.8831424299946, None, 92.7991684650193, None, None, 116.721066563011, 86.2103239649967, None, None]"
CC[C@H](N)C1=NCCN1,"[90.7861195930009, None, None, None, None, None, None, None, None, 99.6471741819939, None, None, 97.5977297879961, None, None, 99.9923041320142, None, 84.4401210760073, None, 89.9829080729957, None, 91.4136285930218]"
C=CC#C[C@H](C)C(C)=O,"[None, 136.998392389038, None, None, None, None, None, None, None, None, None, None, 101.638260239032, None, None, 94.8322976250225, None, None]"
C[C@H]1CNC[C@@H](C)C1N,"[None, None, None, None, None, None, None, None, None, 99.7325154060281, None, None, None, 90.5118981600156, None, 94.3089551190241, 90.4334595350353, None, None, 99.7256128070099, None, None, None, 99.2901215610036, None]"
CC[C@H](CCO)C(C)C,"[86.6658954989879, None, None, 83.0840741270067, 93.7805925410026, None, 84.7363053240086, None, 98.3174826110337, None, None, 94.7287586400343, None, None, 94.3371930240241, None, 92.7226123670342, None, 102.498575078036, 92.1503241590166, None, None, None, None, None, None]"
Cc1ccc(O)c(C)c1N,"[104.21041963003, None, None, None, 112.514246227003, None, 104.886246823036, None, 106.344577739028, None, 89.3233961139843, None, None, 110.855739940017, 112.48914586703, 84.9226754970018, 90.3142328249796, None, None, 91.603136311007, None]"
C=C[C@](C)(N)CO,"[None, None, None, None, None, 98.4718498250007, 108.377079389997, None, 105.696360941988, 100.693231685028, None, None, 100.116550913915, None, 92.1559717400024, None, 103.78998859995]"
CO[C@@H]1OCC[C@@H]1CO,"[None, None, None, None, None, None, None, 95.0255703969983, None, 95.9900517299887, None, None, None, 93.704663952016, None, 97.2896228689893, None, None, 89.9791430190052, None, 102.324755085011]"
Cc1ccc(CN)nn1,"[101.778194746035, None, None, None, 93.8433434410225, 78.1882489090258, None, None, None, 91.51716757801, None, None, 110.126574482003, 110.407698514007, 74.7940527279989, None, 99.389267983003, None]"
C=C/C(=C/OCC)CC,"[None, 116.326990911007, None, 101.529073672987, 54.4470734029699, 88.1173238159618, None, 77.0957557399661, 109.263122098007, None, 99.1740323960113, 107.498566790003, 94.0987396040198, None, 101.537231290002, None, None, 86.9821600350099, None, 99.7645183650186, None, None]"
CC(C)(N)CCN,"[81.3082236569959, None, 85.968733000036, 79.566886182005, 81.2479827930053, 85.1849742590173, None, None, None, None, None, None, 99.0886911720128, None, 97.7018962820185, None, 89.339083839016, None, 97.6347528190096, None]"
Nc1ccc(O)c(N)n1,"[106.476354629016, None, None, None, 111.650166334009, None, 106.087299049, None, None, 91.7819763760192, None, 113.163090533005, 110.657447096018, 69.6472239100096, 82.6912534929997, None]"
C=C[C@H](C)OCCO,"[None, None, None, None, 89.2380548900214, 85.3763645039977, 97.7809624159972, 109.474592631008, None, 107.502959353028, None, 101.588687028014, None, None, 95.5627181009976, None, 93.9600601150132, None, 107.555042600003]"
CN[C@@H]1CCC[C@@H]1O,"[83.2309112330284, None, None, None, None, None, None, None, 92.3348118050145, None, None, 93.5741420800245, None, 95.6122913120151, None, 95.1987628810247, None, 96.8453464970052, None, None, None]"
CCNC(=O)OC[C@@H]1CO1,"[None, None, 104.275053056974, None, 100.230130042985, 89.6603684469896, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](O)[C@H](O)CC,"[None, None, None, None, None, None, 90.5175457410013, 109.296380074994, None, 107.933430527011, None, 105.47547777401, None, 104.861146462992, 98.2007659370074, None, 100.27029061899, None, None]"
CC(C)(C)CNCCC#N,"[87.3661955430033, None, None, 78.8019527110101, None, 83.0288533350391, 75.4962352990095, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(CN)CCCC1,"[84.8185090030151, 76.3151345439752, 86.6834657509793, None, None, None, None, None, 99.5398701430151, None, None, 91.0779112780133, None, 97.9416047200196, None, None, None, None, None, None, None, None, None]"
CC(C)O[C@H](C)NC=O,"[85.3732269590057, None, 86.1500831010061, None, None, None, 100.082665427964, None, None, None, None, 92.5080042890053, None, None, None, None, 102.001587950006, None, None, 108.965682832009, 93.3658090920154]"
CCC/C=C/CC#N,"[89.822893278043, 74.7149865940201, 100.787985544003, None, 93.4429926990346, None, None, 100.004854312018, None, None, 97.4452451010244, None, 84.3698400680064, None, 106.350852829012, 108.968820377001, 79.4125189680024, None]"
C=CCCCC/C=C/CO,"[None, 99.2643936919615, 74.3246759960068, 88.4574336939948, 74.2336871909512, 99.9458684659888, None, 97.4439900829919, 81.1990370909862, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/CC/C=C/CCO,"[99.83856442701, None, 99.9496335199793, 60.512575396994, 100.110275823966, None, 101.460047682983, 73.6319060600081, 97.1277255470057, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC1(C(=O)O)CC1,"[71.6998058489994, None, 99.2995341960155, None, 109.537971039919, None, None, None, 96.2931385770439, None, None, None, None, None, None, None]"
COCCOCC[C@H](C)O,"[83.2465989580244, 85.3286738200111, 83.1989082740022, 87.4741270909805, 86.379751394997, 88.9939538889957, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/[C@H](C)OC,"[102.528695509995, None, 115.734622415005, None, None, None, None, 85.8488787810175, 81.630763283002, None, None, 106.951378941994, 108.186316654015, 107.476603975023, 108.79562789301, None, 101.458792665021, None, None, 95.1102841119984, None, None]"
CN1CCC[C@]1(C)CO,"[78.9851853389755, None, None, None, None, None, None, 98.8866332739879, None, None, None, None, 89.6446807219936, None, 95.832546970994, None, 96.2849809599932, None, 100.624205694988, None, None, 92.624720962996, None, 103.84709191902]"
CC(=O)C1=CCN(C)CC1,"[None, None, 96.8177361009679, None, None, None, 81.5065165010303, None, None, None, 95.6744147030009, None, None, 108.381471953021, 68.4016185450155, None, 91.7493459080303, None, None, 91.0565759720315, None, 87.0888365650259, None]"
CCCc1c[nH]c(=O)[nH]1,"[89.5028636879949, 72.9159182909253, 108.628082990005, None, None, None, None, None, None, 100.289115889014, None, None, 97.0656021560198, None, 84.0912260720321, None, 114.120041758015, 84.6384139200061, 84.9094978079994]"
CC(C)[C@@H]1OC(=O)[C@@H]1C,"[87.855652563016, None, None, None, None, None, None, None, None, None, None, None, 94.6070218940206, None, None, None, None, None, 99.3924055280307, None, None]"
CC[C@H](O)CNC(C)(C)C,"[90.3336856040018, None, None, None, 85.733417124988, 81.1356586820392, 82.145320662987, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCCC1=CCOC1,"[94.7105608790089, 86.0722719849886, None, 104.999198443, None, None, None, None, None, 102.428921578998, 93.0765274429967, None, 97.8832463829886, None, 83.4185364240184, None, 114.575613292006, 78.7109639059901, None, 79.8919358440047, None]"
CO[C@@H](C(=O)O)[C@@H](O)CO,"[85.3054559870698, None, None, None, 107.369927445078, None, None, None, 96.5102566910308, 95.213195588024, None, None, None, None, None, 105.149800603048, 92.0392550660474, None, 110.998811992048]"
CCNC1C=CC=CC=C1,"[82.3549086690285, 83.6180842859426, 57.0242528659907, None, None, None, None, None, None, None, 100.326766429026, None, None, 90.3085852440295, None, 92.5287120860244, 62.2733656510428, None, None, None, None, None, None]"
CCN1C(=O)CC=C1C,"[82.2996878770253, 80.2759713519982, None, None, None, None, None, 109.638999988985, None, 100.457915810051, None, None, 92.5167894150188, None, 73.4060028200434, None, 116.566699349044, 86.1350228850442, None, None]"
COC[C@H](C)CC(=O)O,"[86.5234509560266, 84.303324113996, None, None, None, 93.3670641100123, None, 108.743544645999, 97.0298341430031, None, None, 92.1440490689968, None, None, 98.4774974060221, None, None, 90.6367724510213, None, 111.140629026011]"
CN1CCCC1(C)C,"[77.4459057620808, None, None, None, None, 79.8800131730705, None, None, 89.6660160280824, None, None, 88.2823586830801, None, 95.5646006280642, None, 96.2216025510462, None, None, None, None, None, None, None]"
CCNC(=O)CC(C)C,"[83.7906492610063, 97.5757669729802, 98.2522216749488, None, 88.5961131830014, 84.140799283014, 88.8860223409828, None, 101.126212895005, None, None, 91.5705058430181, None, 107.143396696008, 93.3927919790186, None, 95.2433160200193, None, None, None, None, None, None]"
Cc1cc(C)n(O)c(=N)c1,"[102.976109427043, None, None, 109.487770320011, None, 53.0012926670175, None, None, None, None, 91.1105417460736, None, None, 115.158569153032, 89.9678478570694, None, None, 79.4319717470246, 105.353113519034, 113.720318525025]"
CCC[C@](C)(N)CN,"[None, 86.4136368809828, None, None, None, None, 87.6956377680277, None, None, None, 95.8871402540346, None, 96.1525765610421, None, 99.1395194010271, None, None, 99.6973749020455, None, 90.0582091530196, None, 97.9271720130204, None]"
CCN[C@H](CC)CN,"[81.7424598850053, 83.2585216289943, None, None, 88.9594408940471, None, 87.2432037790285, None, None, None, 89.8360709670454, None, 92.8487416760368, None, 96.4995890380221, None, 98.7787017260464, None, None, 91.0333581390188, None, 98.1380150370231, None]"
C[C@H](N)C[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, 100.780455435986, None, None, None, 100.048152433016, None, 99.0987313159874, None, None, 98.215826153005, None, 97.1471783259922, None, 92.0674929710117, None]"
CCc1cncnc1C,"[78.5860896149487, None, None, None, None, None, None, 99.1784249589646, None, 99.6408990920097, None, None, 86.899328847005, None, 105.248319516013, 107.002207171008, 91.562348226003, None, None]"
CCN[C@H](C)[C@H](C)N,"[81.2686905899887, 82.4666052709962, None, None, None, None, None, 100.464818408998, None, None, 89.3528890370169, None, 93.8169880630177, None, 99.2323907330067, None, None, None, 99.7456930949948, None, None, 99.229880697013, None]"
CCCC1(N)CCCC1,"[88.2949088630128, 88.3564047449645, 79.5970066139646, 84.6233537040084, None, None, None, None, None, 100.459170828013, None, None, 96.303806230017, None, 97.6510680530041, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cncc(C=O)c1,"[104.764510076986, None, None, None, None, 99.2844739800535, None, None, None, 90.4504022780281, None, None, 105.845708084039, 106.333282577021, 90.3876513780439, 111.788218314052]"
CCc1nc(C)nnc1C,"[79.9866897030152, 96.6696439769851, None, None, 104.002714151019, None, None, None, 101.880478713027, None, 99.9364558310126, None, None, 86.1488280830093, None, 92.4019552680234, None, None, 91.3784880890035, None, None]"
C[C@H](O)[C@H](C)CCCN,"[None, None, None, None, None, 86.0848221649925, 80.0444205310121, 85.8771166860176, 97.4389700110402, None, None, None, 103.067725741026, None, 98.8765931300132, None, None, 90.8356928040185, None, 90.9900600180211, None, 88.6230960700402, None, 95.2357859120383, None]"
CCCc1nccc(N)n1,"[90.0657392609649, 79.970374468985, 99.6208188039891, None, None, None, None, 109.287594949017, None, None, 100.22008989901, None, None, 97.4176347050228, None, 88.6243510880014, None, 105.283460019996, 113.899786099036, 102.026688310014, None]"
CN1CCNC(C)(C)C1,"[80.8087264929729, None, None, None, None, 81.9495378550176, None, None, None, 91.8064492270288, None, None, 91.0791662960101, None, 90.5006029980084, None, 94.8178649180233, None, None, None, None, None, None, 92.4471359160163, None]"
CNCCn1cccc1,"[82.1277504110313, 83.3212725290142, 74.5587368530223, 82.0775496910154, None, None, None, None, None, 91.9532863330504, None, None, 92.5851878960245, 90.2778373030358, None, 91.9438736980385, None, 117.771516629034, 117.414464008044, None, None]"
CCCC[C@](C)(O)CN,"[88.8678245799931, 86.1438080109863, 87.0530685520092, None, None, None, None, 89.5179239040282, 100.071997775027, None, None, 96.6552112700215, None, 95.7999165030408, None, 95.9511461720156, None, 100.214442318024, None, None, 105.822490251026, 92.2350378740168, None, 98.6519449080097, None]"
CNC(=O)C1=CNCCC1,"[90.1667682100309, 91.615686491011, None, 104.131353496015, None, None, None, None, None, None, 92.1440490690325, None, None, 102.836174920004, 106.616289136019, 85.8796267220469, 88.6406663220316, None, 98.3708208760417, None, 83.2585216290657, None]"
CNCCc1ccc[nH]1,"[82.7433367400109, 85.9392400769321, 70.6280204769945, 112.16660624106, None, None, None, None, None, 92.6818242820302, None, None, 93.1348857800277, 91.8215094430264, None, 84.990446469009, None, 117.256959249049, 117.272019465011, 117.519885520028, 94.7419363290367]"
CO[C@@]1(C)CCC=C(C)O1,"[85.2132121640173, None, None, None, None, None, None, 104.222342301035, None, None, 95.053808302034, None, None, 101.361528770017, None, None, 99.7469481130273, None, 84.1414267920124, None, 111.724839905034, 89.1219657250292, None, None]"
COC(C[C@H](C)C#N)OC,"[None, 88.0621030239942, 89.957180204025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=CCC(C)=CC1,"[76.7280354660028, 98.943109083988, None, None, None, 101.587432010018, None, None, None, 99.5260649450143, None, None, None, None, 108.590432450029, 75.3349654860243, None, 88.5283422110298, None, None, 108.699619016003, 75.2006785600067, None]"
C[C@@H]1CC[C@H](C(=O)O)C1=O,"[None, None, None, None, None, None, 111.259228226997, None, None, None, 100.783592981014, None, None, None, 98.106639587031, None, 98.4279241950402, None, None, 111.869794484025]"
C=CO[C@H](C)/C=C/C,"[None, 101.943857122009, None, None, None, None, 101.500208258988, 114.101216488027, None, 107.563827726017, None, 101.669008180026, None, None, 108.600472594039, 106.013880496042, 86.7016635120403, None, None]"
CC[C@@H]1O[C@H]1CO,"[88.8778647240034, None, None, None, None, 94.6164345290325, None, 100.478623607035, None, None, None, None, None, None, 91.1230919260419, None, 105.504970697043]"
C[C@@]12CCCO[C@@H]1NC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 100.447248157007, None, None, 97.2400496580074, None, 97.9409772110212, None, 92.7960309200272, None, None, 108.611767756011]"
CCCn1cccc1C#N,"[90.7528616160136, 83.5452932419837, 86.6150672700093, None, None, None, None, None, None, None, 100.503096458044, None, None, 97.3247633730432, None, 92.6837068090254, None, 118.09405625504, 118.233990762044, 118.527664974016]"
CCn1cccc1C#N,"[85.0531973689576, 86.149455591972, None, None, None, None, None, None, None, 101.430554759986, None, None, 91.5937236759951, None, 118.086526146988, 118.252816031996, 118.55402035202]"
CCn1cccc1/C=N/O,"[None, 77.9843084839699, None, None, None, None, 123.935537536024, None, 66.4212001409861, None, 101.217829208988, None, None, None, None, 117.516747975, 117.917098716988, 117.438309349984, 103.218327901002, 88.5208121030131]"
C=CCn1cccc1C=O,"[None, 93.2873704669994, 71.8955886570045, None, None, None, None, 109.957147052003, None, None, 109.423136893031, None, 107.556925126999, 81.0710252549884, None, 117.514237939006, 118.095938782036, 117.53682826302, 90.4227918820265]"
C=CCn1cccc1C#N,"[None, 93.580417169973, 71.5498311980214, None, None, None, None, None, None, None, None, None, None, None, None, None, 118.254071050029, None]"
Nc1ccnc(CCO)c1,"[108.672008620001, None, None, None, None, 102.076889029995, 80.9781539230089, 98.9933098040039, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)Cc1ccc[nH]1,"[None, 101.356508697994, None, 76.7098377050131, 108.43857527202, None, None, None, None, None, 93.141788379046, None, None, None, 76.3276847240505, None, 117.37744097703, 117.525533101049, 117.83364002002, 92.5368697030394]"
CC[C@@H]1CCCN(C)C1,"[89.2738229030381, None, None, None, None, None, 81.6778264580258, None, None, 99.3986806180149, None, None, 96.9149999960433, None, None, 97.7018962820185, None, 98.5189130000245, None, 90.8557730920391, None, 91.6163140000451, None, None, 91.9965844540481, None]"
C=C(CCC)C(=O)CC,"[None, 96.960808152999, 76.2868966389751, None, 92.9729884579728, None, None, 84.7049298740165, 108.490031009997, None, 86.4512874209947, None, 97.1145478580032, None, 99.8172291209926, None, None, 89.7024115499905, None, 100.512509093021, None, None]"
CCNc1ncncc1N,"[82.7703196269785, 74.5091636419691, 104.607005317992, None, None, None, None, None, 107.109511209987, None, 100.587182663903, None, None, 90.6825806080127, None, 88.7046722400126, 106.952006451028, 105.776054585001, 84.1740572600013, None]"
CCN1C(=O)CN=C1C,"[83.9186610969684, None, None, None, None, None, None, 106.078513923022, None, 100.552669669026, None, None, 93.3796142900162, None, 77.168546784032, None, 92.9322003730044, None, None]"
CC(C)=C[C@H](O)C(=O)O,"[98.6055092419843, None, None, None, None, None, None, 109.628332335977, 88.712829856992, None, None, None, None, None, 108.200749361014, None, 105.555171416988, None]"
CCO[C@H](CC)C(=O)OC,"[88.321891750016, 88.345109582993, None, None, 91.2360435460064, None, None, 99.5486552689929, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@H](C)CC(=O)[C@H](C)O,"[85.345616563004, None, None, None, 85.6022677439981, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNc1cc(N)ncn1,"[82.1170827580583, 85.7434572689983, 105.732756464003, None, None, 109.24617935505, None, None, None, None, 101.164490944051, None, None, 90.043776446056, None, 97.8104553390654, 114.829754437007, 101.519661038046, None, 105.530071057051]"
CCN1CC(=O)N=C1C,"[81.0961256149964, 85.8200133669834, None, None, None, None, None, 106.016390532, None, 100.713311973049, None, None, None, None, 80.3111118560522, None, 95.4372163010291, None, None]"
CCc1cnnc(C)c1,"[79.4639747060151, 101.780077272995, None, None, None, None, 101.647672874008, None, None, 100.340571627027, None, None, 87.2676766300024, None, 106.938201252991, 91.6865950080103, None, None, 110.004210227026]"
C=CCOC[C@H](O)CC,"[None, 96.1657542500088, 71.270589693013, 88.1825847519753, None, None, None, 91.2561238339914, 109.746304028036, None, 107.383732643008, 80.1598821870416, None, 95.9059655240227, None, None, None, 98.6255895300406, None, 100.089568027018, None, None]"
CCc1ccncc1N,"[78.5547141649566, 101.605629770972, None, None, None, None, None, 105.990035153995, None, 98.7410511859987, None, None, 86.7537467590158, None, 111.568590164, 107.062448034999, 105.274674894018, 90.9586845679933, None]"
CCc1ccnnc1C,"[78.8684686650205, 101.180178669011, None, None, None, None, None, 100.705781864961, None, 99.7557332390051, None, None, 86.3828889400247, None, 110.764123626034, 107.816086344022, 91.5679958070244, None, None]"
CCO/N=C(\C)CC,"[None, 65.9875914219751, 53.9795791980088, None, 97.74142934899, 96.6200707659319, 76.1864951989789, 101.309445523042, None, None, 94.676047883989, None, 88.7498528880056, None, None, 84.0334952440352, None, 100.083292937034, None, None]"
CC(C)=CCCOC=O,"[97.4879157130237, None, None, 99.6703920150066, 73.463733647969, 95.7923863950241, None, None, 87.4942073790012, None, None, None, None, None, 106.780696494032, 83.271071809034, None, 96.6031280230103, None, 97.8575185140179]"
Cc1cn(C#N)cn1,"[110.674389839011, None, None, None, None, None, None, None, 91.235416037008, None, None, 121.095431802025, 116.879826340003]"
C[C@@H]1OCO[C@@H]1CO,"[None, None, None, None, None, None, 96.985908513007, None, 100.893407056022, None, None, None, 92.8449766220463, None, None, 93.6143026560301, None, None]"
CCCNOC,"[89.2719403760072, 83.3965736089668, 68.7611812019994, 55.1655712080107, 53.7894439710251, 99.4256635050181, None, None, 97.1816913210121, None, 93.210186860016, None, 78.3514012490062, 95.7302630040383, None, None]"
Cc1cc(CO)ccn1,"[99.8806075300109, None, None, None, None, None, None, None, None, 91.1958829700365, None, None, 112.192961619029, None, None, 102.94912654004, None, 105.627334952019]"
COCCO[C@H](C)CO,"[84.4802816519773, None, 82.3272982729912, 86.4851729069805, None, None, None, 97.2005165910002, 95.5897009880008, None, None, 94.7500939460161, None, 90.4296944810091, None, None, None, None, None, 93.8515010580019, None, 106.068473779011]"
CCC(=O)C(C)(C)N,"[84.0347502619964, 81.4111351329858, None, 75.5062754429842, 64.0034079639196, None, 76.995981809004, 100.378222167003, None, None, 89.1753039900015, None, None, None, None, None, None, None, 99.6088961330192, None]"
CC1=NN(C)N=C(C)C1,"[None, None, None, 76.6313990799971, None, None, None, None, None, 85.4372328769867, None, None, None, None, None, None, None, None, 69.4100255080021, None]"
CC1C=NNN=C1,"[None, None, None, None, None, None, None, 100.690094140107, None, None, 69.9001100370845, None, 91.8585324740756, None]"
CCC(C)(C)CCC#N,"[88.3526396910097, 83.6789526590029, 86.19714627603, None, 85.9047270820192, 82.3781265020056, None, None, 99.0598257580143, None, None, 96.37722478301, None, None, None, None, None, None, None, 98.3689383490108, None, 90.6154371450038, None]"
C[C@H](N)CC=O,"[None, None, None, 84.5361299530503, None, 100.732764752071, None, None, None, 100.097725644069, None, 89.2844905560825, None, 88.1279914690775]"
C[C@@H]1CCNC(C)(C)C1,"[None, None, None, None, None, 80.0186926619701, None, None, None, 100.47423104401, None, None, None, 98.2879896880012, None, 89.4940785620171, None, 95.020550325011, None, None, None, None, None, None, 98.2980298320115, None]"
CNCCCCCC(C)=O,"[82.8481307430317, None, 80.1140740300146, 87.9830368900511, 88.0244524840179, 83.3539029970032, 83.9820395060224, 85.4535481110169, None, 91.3784880890035, None, None, 93.1191980550317, 89.6415431770015, None, 97.7251141150312, None, 94.0366162130339, None, 95.4171360130084, None, 90.21571391205, None, 95.1159316930198, None, None]"
CCCCN[C@H](C)C(C)=O,"[89.1345159049975, 87.7483485239659, 82.2551347379951, 83.8326923639001, None, None, None, 83.8835205929858, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)N1CCCCC1=O,"[70.979425516999, None, 70.5018911679919, None, None, None, None, None, None, None, 94.2280064580501, None, None, None, None, None, 90.1617481380435, None, 97.758999601017, None, 97.7985326680598, None, 92.5443998110204, None]"
CCCCN1NCCC1=O,"[88.2177252559936, 90.1454329040134, 81.6075454499536, 68.0815889549674, None, None, None, None, None, None, 99.9998342400309, None, None, 96.5767726450412, None, 99.7118076090447, None, 91.1632525020475, None, 74.3478938290195, 92.6604889760484, None, 94.8479853500543, None]"
CN[C@H](CO)CC(N)=O,"[85.6719212430363, None, None, 100.009246875007, None, 89.4821558909758, 103.360772444035, None, 92.5023567079839, None, None, 95.72336040502, None, 93.4486402800203, None, 104.43632287003, 95.2847316140574, None, 114.339669908031, None]"
Cc1ccc(O)cc1C#N,"[106.493924881043, None, None, None, 112.894516681006, None, None, None, None, None, 89.242447453046, None, None, 111.547882367017, 111.921877731036, 89.1520861570245, 113.373933557008]"
CN(CCO)C[C@H](O)CO,"[77.5663874899907, 79.0247184060184, 79.848637723007, 95.3041843929369, 80.1404294079837, None, None, None, 97.688091083982, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@@H]1C[C@@H]1CO,"[89.2286422550095, 87.3718431239891, 85.271570500977, None, None, None, None, 92.738927600993, None, 100.124708531001, None, None, 96.9539055540165, None, 94.7488389280192, None, 95.2778290150034, None, None, 107.23375799203, None, None, 92.090083295026, None, 103.223975482023]"
Cc1c(CO)ccoc1=O,"[106.754968625026, None, 97.1296080740009, 81.3998399709786, None, None, None, None, None, None, 84.960326036978, None, None, None, None, 106.096084175013, 115.802393387012, 110.577125944007]"
NCCn1cccn1,"[87.6862251330158, 76.4412638530134, 99.1696398329868, None, None, None, None, None, 98.4153740150006, None, 89.9778880010084, None, 92.2162126040286, None, 117.993654815008, 119.04849744402, 115.39953260903]"
CN(C)/C=N/CCN(C)C,"[82.9353544940255, None, None, None, 79.6252445190003, 67.5733066650379, 79.3773784640198, 77.6134506650502, None, 90.5633538980283, None, None, None, None, None, 97.9773727330363, 83.6325169930132, None, 91.4744969660464, None, 91.4770070020401, None, None, None, None, None]"
CN(C)/C=N/CCN1CC1,"[83.3074673310134, None, None, None, 81.2969284950244, 72.723900536982, 80.0324978600065, None, None, None, 90.6373999600197, None, None, None, None, None, None, 85.2916507890333, None, 93.8289107340233, None, 104.819730869025, None, None, None]"
CC1(C)OCC[C@@H]1O,"[83.4913274679773, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.5039898890077, None, 96.7135696070169, None, None, None]"
C[C@H](O)C(=O)CCO,"[None, None, None, None, 85.5432818980044, 79.6465798250178, 94.2393016199859, 99.8347993730195, None, None, None, 104.297643380988, 89.9885556540171, None, 93.2346597109898, None, 103.470586519007]"
CC(=O)[C@H](O)[C@H](C)O,"[91.2542413069605, None, None, None, None, None, None, 96.5610849200095, None, None, None, 106.508357588007, None, 104.066092560037, None, None, 108.266010297028]"
C[C@H](O)CC(=O)CO,"[None, None, None, 88.4147630819955, None, 83.8778730120357, 89.1671463730221, 100.818733485032, None, None, None, 106.13185218803, 91.6878500260428, None, 76.605043702028, None, 106.60185642902]"
CC/C=C(\OC)C(=O)O,"[71.5372810179817, None, None, 98.7981545049973, 59.0912675120155, 102.043631053007, None, 110.432798873979, 100.590320209003, None, None, 78.9374946549889, None, 109.375446209009, 96.8158535740083, None, None, 112.722579215012]"
CC[C@H](N)C(=N)N,"[None, None, None, None, None, 103.550907671018, 98.8332950090155, None, None, 96.8949197080227, None, None, 98.4511420280173, None, 93.1662612300199, 101.832788029005, None]"
CC/N=C(/N)CN,"[None, 77.7703279149751, None, 103.134869203999, 82.6956460559887, None, 100.61165551502, None, None, 83.4900724500161, None, 98.2716744540067, None, 80.8131190559975, None, None, None]"
CN(C)C(=N)CN,"[82.0110337370406, None, 94.2920123760669, None, 86.3803789040667, 82.3065904760792, 88.9964639250963, None, None, None, None, None, 94.6911081000937, 83.0414035150788, None, 98.7648965280812, None]"
CC(C)(N)C(=N)N,"[72.8500298459846, None, 79.5317456780224, 86.0339939360139, None, 97.2613849640249, None, None, None, None, None, None, None, None, None, 101.669008180026, None]"
CC(C)[C@@H]1C(=O)N[C@@H]1C,"[86.8277928210072, None, None, None, None, None, None, None, None, None, None, None, 94.0454013390118, None, None, None, None, 108.004339044011, None, 98.6224519850128, None, None]"
CC(C)NC(=O)NN(C)C,"[None, None, 95.5162824350435, 100.40771509, None, 78.4204272390103, 71.2015637030446, 64.972281860006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC#CCCOCOC,"[126.721677496016, None, 124.687293318016, 75.7547690069988, 87.1917480410157, 88.7736982300167, 89.0629798789641, 84.2945389880539, None, None, None, 88.9519107859948, None, None, None, 95.8802376550163, None, 95.953656208045, None, None]"
C=C(C#N)CCOCOC,"[None, None, None, 96.4939414570363, 74.6541182210668, None, 89.5543194260433, 88.6048983090505, 83.7693139550245, 111.372179847068, None, 86.7562567950452, None, 93.3130983360415, None, 95.1918602820778, None, 95.6982600450477, None, None]"
CO[C@H](C)/C=N/N(C)C,"[85.5495569880242, None, None, None, None, 59.1025626740226, 72.553845598019, None, 95.0318454870181, None, None, None, 101.501463277021, None, None, 99.7375354780154, 90.6951307880167, None, None, None, None, None]"
C[C@H](C#N)/C=N/N(C)C,"[None, None, None, None, None, None, 73.6777142169638, None, 101.725483990026, None, None, None, 101.303170433022, 90.9379767710099, None, None, None, None, None]"
COC(=O)CNCCN,"[None, 102.862530298009, None, 88.2240003460491, 79.6177144110193, 86.5322360820044, 75.6211095900153, 87.8619276530358, 98.426041668045, None, None, 80.2489884650307, None, 96.8767219470687, 89.581929822045, None, 90.6373999600197, None, 101.427417215029, None]"
CCCC#CCC(=O)OC,"[None, 78.390306807015, None, None, 118.688307278002, 80.855162159034, None, 100.54513956101, 93.8125954999932, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@@H]1OC[C@@H]1CC,"[89.432582679994, 86.9551771480066, None, None, None, None, None, 87.9372287329884, None, 100.076390338016, None, None, 96.1532040700405, None, 97.171023668039, None, None, 93.9406073360267, None, None, 95.9241632850124, None, 100.068232721037, None, None]"
CCCC/C(=C/O)CC,"[89.2142095480103, 87.0718938219617, 73.1587642739899, 97.5299588159889, None, 109.139502824998, 97.0034787649626, 73.720384828963, 100.136003693008, None, None, 97.0894474979953, None, 96.7581227460114, None, 84.5869581819933, None, 107.593320649014, 76.661519512028, 83.200163291999, None, 98.530208161996, None, None]"
C/N=C(\N)C(C)(C)N,"[None, None, 99.2970241600218, None, 74.1182255350287, None, 81.3358340530332, 87.3781182140089, None, None, 102.513007784999, None, None, None, None, None, None, None, 99.3666776590243, None]"
CC[C@](C)(N)C(=N)N,"[88.476886473017, None, None, None, None, None, 103.01752502101, 98.1806856490224, None, None, 95.707672680024, None, 98.826392410033, None, None, 97.8644211130362, None, 93.3921644700202, 101.933816978035, None]"
C[C@H](N)CC(=O)CN,"[None, None, None, None, None, 77.3944500239967, 82.358673723019, 100.725234644019, None, None, None, 100.686956595008, None, 90.5646089159895, None, 73.1568817469946, None, 101.108642643014, None]"
C#C/C(O)=C/C,"[None, 135.272742639007, 100.280330762965, None, 106.000075298006, 121.364633163023, 81.925065004008, 110.691332582004, 80.8331993440181, None, None]"
CNN(C)N=O,"[66.1670589960214, 52.4566148550016, 66.6935390469763, 30.8232420800102, None, 95.515027417011, None, None, None, 90.3688261080201, None, None]"
CCOC(=O)C=N,"[None, None, None, None, 93.0081289619911, None, 101.702266157013, None, None, None, None, 96.7386699670248, 92.3009263190288]"
CC[C@](C)(N)/C(N)=N/C,"[None, None, None, None, None, 99.1508145630343, None, 80.180589984025, 99.815346594033, None, None, 97.7182115160129, None, 100.926037524011, None, None, 98.7008906100288, None, 102.324755085011, None, 87.2501063780111, None, None]"
CC/N=C(\N)[C@H](N)CC,"[77.9742683399596, 79.569396217963, None, 100.445365630012, None, None, None, 90.2514819249953, 100.63989342002, None, None, 84.835451746008, None, 103.440466087012, None, None, 99.0391179609953, None, 97.0819173900143, None, 99.2311357150098, None, None]"
CC/N=C(\N)C(C)(C)N,"[78.2095842150076, None, None, 99.4005631450101, 83.6262419029933, 74.0611222159945, None, 81.2893983870078, 100.656836163013, None, None, 85.2910232799992, None, 102.836174920004, None, None, None, None, None, None, None, 99.4206434329951, None]"
COC=C1CCOCC1,"[57.6919224419815, 99.0159001280182, None, None, None, None, None, None, None, 95.4830244580204, None, None, 106.889255551044, 84.174057260037, None, 95.332422298044, None, None, None, None, None]"
CCCC1=CC[C@H](C)O1,"[89.9791430190052, 75.1598904750026, 107.468446358008, None, None, None, None, None, None, 100.086430482026, None, None, 97.5399989600349, None, 85.502493813036, None, 116.65706064503, 81.9576954720326, None, None, 101.671518216019, None, None]"
C=C1OC(C)(C)OC1=O,"[None, None, None, 88.8508818370002, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C/N,"[None, None, None, 103.213935337995, 100.181184341001, None, None, 81.8911795179866, None, 108.296130728987, 105.172390926991, 86.3282956570021, None]"
COC(=O)C#CCC1CC1,"[92.957300732941, None, None, 122.713777513005, None, None, 85.7296520708905, None, None, None, 98.0639689750317, None, None, 83.5270954810296, None, 105.875828516034, None, None, None, None]"
CO[C@H](N)CCN,"[None, None, None, None, 81.8842769190753, 85.3437340361158, 93.6356379621189, None, None, None, 99.919513088091, None, 97.2086742081223, None, 89.2035418951086, None, 98.5207955270911, None]"
CCOc1ccncc1C,"[89.6064026730188, 75.3820286609768, 103.946238340983, None, None, None, None, None, 106.838427322029, None, 101.663360599004, None, None, 95.2213532050034, None, 111.694091964005, 105.813705125013, 106.161345110991, 90.0782894410046, None, None]"
CCCOc1ccccn1,"[90.3029376629724, None, 79.5160579529906, 105.848845628995, None, None, None, None, None, None, 100.13537618401, None, None, 98.101619515008, None, 95.7403031480129, None, 113.678275422024, 110.539475403995, 113.451117164027, 106.357127919032]"
CCc1cccnc1CO,"[78.5503216020034, 102.336677755981, None, None, None, None, None, 97.1760437399907, 87.8305522029724, None, 99.7770685449869, None, None, 86.5717691490116, None, 110.467939377997, 112.621550266017, 107.037347674991, 78.3012005290259, None, 105.605999646002]"
CCc1c[nH]c(=O)cc1C,"[76.6615195119567, 103.506354531988, None, None, None, None, None, None, 101.351488625971, None, 99.1194391129708, None, None, 85.0701401120218, None, 111.315076527998, 94.513523053007, 114.030307970992, 90.0632292250069, None, None]"
Cc1cncc(/C=N/O)c1,"[104.273798038977, None, None, None, None, 115.531937008017, None, 64.2042108439833, None, None, 90.3456082750074, None, None, 105.88147609702, 106.226606047005, None, 95.32551969899, 111.505211755018]"
Cc1ccncc1[C@H](C)O,"[102.739538533962, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](C)[C@H](C)O,"[83.1913781659855, None, None, None, None, None, 92.0907108040245, None, None, 93.8797389630377, None, 100.494311332031, None, None, None, 100.523176746029, None, None, 105.065086888012]"
C#CCNCC(=O)OC,"[None, 115.228222651999, 72.8839153320061, 80.0030049370097, 86.5918494370322, None, 100.821243521026, None, 131.683391159045, 79.285762150037, None, 98.7416786950328, 79.9848071760199, None, 98.4768698970237, None, None]"
C=CC(=C(C)C)C(C)C,"[None, 105.879593570025, None, 95.7145752790065, None, None, 73.7454851890424, None, 109.557423819013, None, 93.2823503950121, 83.324410074042, None, None, None, None, None, 86.2856250450206, None, None, None, None, None, None]"
C/C=C(C)/C=C(\C)CC,"[102.509870240007, None, 86.2178540729777, 108.975722975984, None, 94.4645773509879, 92.3046913729836, 72.8782677509847, 81.0471799130129, None, None, 105.170508399996, 87.4264364069939, None, None, 97.9158768510133, 84.3240319110151, None, None, 82.3699688849905, None, 99.871194894999, None, None]"
C=C[C@H](C(=C)C)C(C)C,"[None, None, None, None, 98.1097771319874, None, 87.3869033400224, None, 109.439452127026, None, 104.781452820015, None, 109.440707145022, None, 88.2045475670269, None, None, 94.6704003030389, None, None, None, None, None, None]"
COC(=N)CCC(C)C,"[81.775717861957, 98.9362064850054, None, 99.7469481129916, 83.0520711679805, 85.6047777799918, 87.8399648379843, None, 98.0834217540183, None, None, 97.6234576570025, 90.8074548990184, None, 96.6658789230303, None, 95.3010468480162, None, None, None, None, None, None]"
C=CC(=O)/C=C(/C)N,"[None, None, None, None, None, 106.847839957006, 112.676143549022, 109.275672278047, None, None, 117.98110463504, 91.6200790540356, None, None, None, None]"
COC1(CC(C)=O)CCC1,"[82.5532015130273, 88.020059921029, 80.2809914239855, 84.1269940849775, 84.8605521060516, None, None, None, None, None, 93.9399798269926, None, None, 93.1675162480167, None, 94.8316701160241, None, None, None, None, 100.110275824037, None, None, None]"
C[C@H]1CC=CO[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.990421605019, None, None, None, 83.3331951999128, None, 111.856616795022, 109.353483393993, None, 101.379099022009, None, None]"
CNC(=O)N(C)C=O,"[None, 96.620698274966, None, 102.638509585003, 100.230130042985, 96.7794580519932, None, 90.1429228680197, None, None, None, 93.3281585520035, None, None, None]"
COCOCCCCO,"[82.3342008720451, 87.6950102589222, 86.4952130510265, 85.5771673840258, 84.9797788160003, 88.7009071860221, 85.2922782980317, 94.9791347310085, 94.0102608350291, None, None, 94.0799143340316, None, 93.6130476380333, None, 93.329413570036, None, 94.6942456450144, None, 90.8501255110177, None, 104.711799321012]"
COC[C@@H]1CN=C(N)O1,"[None, None, None, None, None, None, 115.449733329011, None, None, 95.7233604049843, None, None, 95.0086276540054, None, None, 88.4122530460019, None, 100.685074068013, None]"
C=Cc1ccnc(N)c1,"[None, 113.550263585991, None, None, None, None, None, None, None, 108.909834531007, None, 102.052416179021, 112.432042548032, 105.778564620994, None, None, 111.605613195014]"
OCCCOC(CO)CO,"[94.0692466809872, 86.915016572001, 85.8971969740026, 85.6669011710133, 86.8936812659835, 84.9935840140011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCON1CCC(=O)CC1,"[87.8901655580002, 56.1538978829767, 56.1984510219712, None, None, None, None, None, None, None, 101.366548842005, None, None, None, None, 93.7987903019923, None, 90.3738461799717, None, None, None, None, None]"
CC(C)[C@H](N)CC=O,"[88.6657666820038, None, None, None, None, 82.9152742060405, None, None, None, None, 95.0876937880198, None, None, None, None, 99.3754627850378, None, 87.9560540030479, None, None]"
C[C@H](CCN)CC(=O)O,"[None, None, 82.9554347820105, 88.1656420090181, None, 96.9972036749785, None, 111.821476291004, 100.344336681017, None, None, None, 99.0259402720285, None, 92.297788774001, None, 98.5063628200206, None, 91.6194515450015, None, 112.061812238004]"
CC(C)C[C@H](N)CN,"[87.3260349670334, None, 86.5165483570083, None, None, None, 88.9387330970281, None, None, None, 95.4485114630006, None, None, None, 97.7790798890019, None, None, 99.8285242829997, None, 91.4142561020202, None, 98.8176072840195, None]"
O=C(Cn1cccn1)NO,"[None, 84.0065123569963, None, None, None, None, None, 83.9500365469606, 76.5379002389478, None, None, None, None, None, None, None, None]"
COC(=O)CCCC(N)=O,"[93.7523546358599, 100.831283664894, None, 95.1592298138748, 86.5504338428514, None, 88.271063520859, 101.6483003829, None, 97.6585981609138, None, None, 92.183582135897, None, 95.8871402538919, None, None, None, None, None]"
C=C=CCOCC,"[None, None, None, 72.8211644320575, 85.5470469519592, 87.6322593589737, 90.0927221480395, None, 89.780222666008, 82.2701949540284, None, 93.7937702300407, None, 101.367176351039, None, None]"
NC1CNC1,"[90.5746490599998, None, None, None, None, 99.0629633030064, None, 93.6569732679759, None, None, 93.0639772629927, None, None]"
CC(=O)NC1CNC1,"[88.3538947090065, None, 97.0185389810316, 99.6126611870097, None, None, None, None, 97.3624139130195, None, None, None, None, None, None, None, None, None]"
Cc1cc(CC(=O)O)c[nH]1,"[110.607873885, None, None, 103.220837937031, 83.1901231480243, None, 110.689450054973, None, None, None, 86.4895654700051, None, None, 117.949729185012, 79.7149783060235, None, None, 118.057033224027, 95.000470037026]"
CCOc1cc(=O)cc[nH]1,"[91.0390057200402, 65.4071455970138, 106.593698812005, None, None, None, None, None, None, None, 101.766899584028, None, None, 98.7573664200289, None, 114.665347079029, 115.204377310059, 111.421753058014, 89.4821558910472]"
CCc1ccc(C(N)=O)o1,"[74.9176720009721, 110.520022624973, None, None, None, 109.256219498953, None, None, None, None, 100.828146120008, None, None, 82.9824176690494, None, 118.423498480029, 119.323973895003, 112.752699647043, None]"
Cc1cncc(CO)c1,"[104.558687125042, None, None, None, None, 99.5643429940246, None, None, None, 90.0080084330393, None, None, 105.808057544027, 105.946737033033, 82.3003153860237, None, None, 111.481366413007]"
COc1cnccc1CO,"[66.8717516030614, 102.913986036021, None, None, None, None, None, 101.103622570919, 84.1251115580179, None, 97.0392467780507, None, None, 104.271288003054, 106.714180540022, 111.759352900054, 79.1113146480138, None, 106.298769582001]"
Cc1cc(C)c(=O)n(O)c1,"[106.372815644028, None, None, 108.174393983045, None, None, None, None, None, None, 89.0033665240432, None, None, 110.351222704006, 87.5400155360282, None, None, 85.8444862180286, 115.000436885039]"
CC(C)=C=C(C)C(=O)O,"[None, None, None, None, None, None, None, 110.609128902997, 90.5520587360212, None, None, None, None, None, 92.0072521070211, None, None, None]"
CC1(N=C=O)CC1,"[None, 100.272173146021, None, None, None, None, None, 99.2669037280265, None, None, None, None, None, None]"
CCN1CCC(=O)C1,"[84.6409239559997, 80.4133958229366, None, None, None, None, None, None, 99.8981777820379, None, None, 90.6097895640181, None, 90.3242729690256, None, 91.3138546620597, None, 75.6587601300629, None]"
CC(=O)[C@H](C)CNC=O,"[83.336960254046, None, None, None, None, None, 99.2141929720526, None, 94.2361640750295, None, None, None, 100.309823686033, None, None, 92.4571760600266, None, 110.046253330027, 94.5191706340284]"
CC(=O)C[C@H](C)NC=O,"[83.7611563380451, None, 83.6839727310259, None, None, None, 99.6659994520533, None, 94.1796882650294, None, None, 89.8417185480311, None, None, 100.915997380036, None, None, 110.029938096033, 91.7411882910152]"
CC1=N[C@H](C)C(C)=NN1,"[None, None, None, None, None, None, None, None, None, 94.5279557600062, None, None, None, 101.396669274, None, None, 87.5531932249949, None, None, 92.2827285580034]"
CON1CCC(=O)CC1,"[54.7903208259951, 55.9838429440136, None, None, None, None, None, None, None, 95.6963775180168, None, None, 93.8489910220439, None, 90.3500008380676, None, None, None, None, None]"
CC1=NC(C)=C(C)NN1,"[None, None, None, 101.485775551989, None, None, None, None, None, 87.827414658016, None, None, None, None, None, 80.8871651180246, None, None, 58.192674624037, 57.6548994110393]"
C=C[C@@H]1CC1(CO)CO,"[None, None, None, None, 96.4512708450014, None, None, None, None, 110.334279961014, None, 104.393024749032, None, 106.564205889008, None, None, None, None, None, None, None]"
CCc1cnccc1CO,"[78.2974354750711, 101.752466877029, None, None, None, None, None, 97.4006919620655, 83.9832945240549, None, 99.5662255210556, None, None, 86.8221452400928, None, 105.789859783073, 106.281826839043, 111.799513476095, 81.6313907920717, None, 103.934315670049]"
CCC(=O)C[C@H](O)CC,"[84.5160496650296, 86.9012113739645, None, 87.6749299709729, None, None, None, 90.7999247910018, 100.52066671, None, None, 89.3127284610112, None, 94.7256210950065, None, None, 108.126703299023, 98.4800074420158, None, 102.218706064029, None, None]"
C=COCC(=O)OC,"[None, 101.321368194012, 59.6083349279941, 89.3353187850255, None, 100.96494308202, 93.8734638729822, 111.028932424008, None, 109.149542969008, 87.9441313320066, None, 98.5038527840269, None, None]"
CN(C)CC1CCNCC1,"[79.3441204870681, None, 80.1736873851138, 79.8260473991354, None, None, None, None, None, None, 91.379743107143, None, None, None, None, None, 91.9589339141075, None, 94.5166605981061, None, None, None, None, 94.4388494821242, None, None, None, None]"
C[C@H]1C(=O)CN2C(=O)C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 100.749707495028, None, None, None, 85.6938840580165, None, 99.0868086450175, None, None]"
CON(O)C(=O)CCC=O,"[56.4588672568487, 41.5009352239466, 54.7758881189602, 63.0194738519782, None, 92.2224876940128, 78.7417118469482, 85.06637505796, None, 98.4436119200006, None, None, 73.9337378889594, 92.5920904948644, None, 91.3446026029464, None, 89.950277604971]"
C[C@@H]1OCC(C)(C)[C@@H]1C,"[None, None, None, None, 84.7024198379871, None, None, None, None, 99.8680573500069, None, None, None, 92.4797663840053, None, None, None, None, None, None, None, None, 99.8567621879997, None, None]"
CC(=O)C1=C(C)CC=CC1,"[None, None, 92.4640786590449, None, 95.5012222190101, None, None, None, None, None, 94.5241907060514, None, None, 86.7976723890476, None, None, 72.7810038560519, None, 108.896656842076, 108.790607821023, 75.2251514110162, None]"
CC1(C)C[C@H](O)C(C)(C)C1,"[83.0489336229884, None, None, None, None, None, 83.027598316971, None, None, None, None, None, None, None, None, None, 96.2360352580097, None, None, 102.530578036955, None, None, None, None, None, None, 96.1958746820041, None]"
CCCCC1=CCCN1C,"[89.2794704839525, 86.7342939799936, None, 103.729120226961, None, None, None, None, 65.8294591540177, None, 100.026817126998, None, None, 97.1176854029953, None, 96.1977572089994, None, 84.4777716160193, None, 114.982866633012, 79.7231359230029, None, None, None, 88.3463646009899, None, None]"
NNCc1cccc(N)c1,"[67.2275492059835, 56.3427780919992, 93.3984395600044, None, None, None, None, 105.740914080982, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](C)CCN(C)C,"[88.1587394099999, 87.8926755939225, None, None, None, 79.9609618340088, None, 80.302326730003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C(=O)CN(C)C,"[None, None, 70.7566598219551, None, None, 70.3814094399751, 80.4228084580199, None, 93.3802417990147, None, None, 66.9790556420045, None, 91.8240194790201, None, None, None, None, None]"
C=C[C@@H]1O[C@@H]1CO,"[None, None, None, None, None, 92.6517038499992, None, 110.204385597985, None, 106.852232519994, None, None, 89.632758050988, None, None]"
C=C[C@H](N)/C=C/CO,"[None, None, None, None, None, 97.452147700007, 81.1795843119997, 109.583779197018, None, 107.090058431, None, 100.77104280101, None, 108.412847403014, 107.959785905016, 80.2885215320022, None, 103.454271285013]"
CC1CCC(C)(N)CC1,"[89.2506050700254, None, None, None, 81.7004167820402, 86.6621304450331, None, None, None, 100.47046599002, None, None, 96.0697453730372, None, None, None, None, 100.959295501034, None, None, 99.1759149230423, None, None, None, None, None]"
C=C[C@@H](O)[C@@H]1CO1,"[None, None, None, None, None, None, None, 108.65067331402, None, 106.733633319008, None, None, None, 104.423145181028, None]"
CO[C@@H]1C[C@H]1C(C)=O,"[None, None, None, None, None, 86.7091936199856, None, None, 96.0797855170119, None, None, None, 109.246806864013, None, None, 95.0343555230118, None, None]"
CC1(C)CCO[C@@H]1O,"[87.459694384017, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9020716530124, None, 93.5044885809863, None, None, None]"
C=C[C@](C)(O)C=O,"[None, None, None, None, None, None, 108.584784869008, None, 108.230869793009, 101.530328691019, None, None, 106.840309849025, 88.832056567012]"
CCCC[C@@H]1COC1=O,"[88.7410677620278, 87.7288957449794, 88.2754560839905, None, None, None, None, None, None, 100.238915169034, None, None, 96.5786551720365, None, 97.6975037190296, None, 97.9560374270189, None, None, 100.038112289006, None]"
C/C=C/[C@H](C)CC(=O)O,"[101.558566596019, None, None, None, None, 95.3813680000274, None, 111.493916593011, 87.0103979400456, None, None, 106.932553672041, 106.980871865026, None, 100.664993780028, None, None, 92.9008249230123, None, 112.92714714903]"
C/C=C/C(=O)CCOC,"[100.821871029989, None, 96.4086002330021, None, 82.7276490150149, 79.3202751449856, 84.7469729770173, None, 83.4197914420152, None, None, 104.056052416027, None, 89.4426228240043, None, 92.8895297610051, None, 95.6009961500079, None, None]"
CC(C)=CC(=O)CCO,"[97.0455218679992, None, None, 99.9998342400309, None, 84.3830177570088, 83.6494597360061, 97.7564895649876, 85.2678054470221, None, None, None, None, None, None, 93.7943977390034, None, 93.4467577530251, None, 106.938201253027]"
C=CC/C=C(/C)OC,"[None, 83.4988575759582, 89.1100430539879, None, 99.0278227989881, 96.9507680089887, 57.7019625859562, 109.601976958008, None, 106.267394132009, 72.8155168510004, None, 110.141634698001, 88.5283422109941, None, None, 95.3060669200035, None, None]"
O=C(O)C1(CO)CNC1,"[None, 113.55277362202, 97.6567156340255, 83.6218493400401, None, None, None, None, None, 113.921748914016, 93.3262760250439, None, None, None, None, None, None, None]"
Cn1ccnc1CCCN,"[80.8068439660133, None, None, None, None, 110.464174324042, 79.2556417180061, 83.3570405420309, 89.5348666470211, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC(CO)CO,"[None, 124.782674685989, 77.698164379979, None, None, None, 131.664565889021, 88.5044968690187, None, None, None, None, None, None]"
CCN(CC)C/C=N\O,"[81.4418830739795, 80.7208752329807, None, None, 63.5189710160012, 91.4418664979862, None, 62.7333297479873, 99.2104279180265, None, None, 90.986922473029, None, None, None, None, None, None, 80.4184158950309, None, 103.187579960008, 81.4443931100088]"
C/C(O)=C/C=C/[C@H](C)O,"[102.044886070968, 110.116534337993, None, 116.357111343003, None, None, None, None, 84.4733790530304, None, None, 73.6952844690264, 105.814332634011, 96.5108842000292, 108.675773674027, None, 101.452517575002, None, None, None]"
CC(=O)/C=C/C=C/O,"[None, None, 98.2503391479892, None, 118.144884483983, None, 113.205761145005, 94.3572733120091, None, None, 110.031193113994, 105.891516240994, 110.540102912993, 110.159204949992, 76.0572283450199]"
CCc1nc(=O)[nH]c(=O)o1,"[83.235931305087, 105.151055620973, None, None, None, None, None, None, None, None, 101.315720613169, None, None, 88.3287943490699, None, 121.402911212033]"
Cc1nc(=O)[nH]c(=O)o1,"[107.215560230969, None, None, None, None, None, None, None, None, 94.4702249320449, None, None, None]"
CC1(CO)CCOCC1,"[85.8909218840184, 82.2005414550259, 94.0566965010189, None, None, None, None, None, None, 99.7030224830312, None, None, 92.147814123023, None, None, None, None, None, None, None, None, None, None]"
CC1=C[C@H](O)[C@H](C)CC1,"[100.588437682043, None, None, None, None, None, None, None, None, 88.587955566022, None, None, 108.912344567037, None, None, None, 100.416500216013, None, None, 96.8089509750257, None, 85.2351749790332, None]"
COCc1ncc[nH]1,"[84.430080931997, 74.7218891930384, 105.736521517993, None, None, None, None, None, None, None, None, 84.1728022420402, None, 115.685676713021, 119.208512239045, 97.0524244670174]"
C#CCC(C)(C)CC=C,"[None, 125.829987206985, 76.5774333060263, 88.1474442479927, None, 73.2121025389979, 100.387007292981, None, 131.242879841016, 89.0140341770163, None, None, None, None, None, None, None, 85.6731762610331, None, 105.21066897593, 109.407449168035, None]"
CN(O)C(=O)CCC(=O)O,"[75.9273339819912, 73.2905411640139, 76.0107926789945, None, 87.9278160980835, 82.6617605699672, 94.2926398849939, None, 112.219316997034, 88.4442560049211, None, None, None, 92.2024074060635, None, 96.4060901970084, None, 110.915353295045]"
Cc1[nH]c(=O)cnc1O,"[108.781195186011, None, None, None, None, None, None, 114.680407295027, None, 80.2094553980235, None, None, None, 107.990533846045, None]"
CC[C@@H]1CC[C@@H](C(N)=O)N1,"[89.9189021550146, None, None, None, None, None, 102.893905748072, None, None, None, 100.043759870063, None, None, 97.5613342660523, None, None, 96.4142478140592, None, 96.3929125080417, None, None, 115.419612897051, None, 92.3781099260122]"
CC(C)CCC1=NCCO1,"[87.5004824689853, None, 86.8058300059913, 81.2103322529577, 106.196485615009, None, None, None, None, None, None, None, None, 94.9634470060481, None, None, None, 97.5042309469825, None, 89.1269857969808, None, 86.0685069310337, None, 93.8082029370399, None]"
C[C@H](O)n1ccnc1,"[None, None, None, None, None, None, None, None, 102.16160274503, None, None, None, None, 119.329621476024, 115.472323653025, 115.171746842035]"
OCc1cnoc1,"[84.9766412710082, 107.191714888993, None, None, None, None, None, 104.104998118046, 85.4585681830042, None, 115.949858002032, 117.418229061927]"
CN(C)CC(=O)NO,"[None, None, None, 83.1229796850155, None, 80.5483102579527, 72.9937294069785, 92.7941483929963, None, None, None, None, None, 85.403347391001, None, 88.149326774988, 80.0883461610082]"
NC/C=C/CC(=O)O,"[73.2378304080399, 93.3758492360257, None, 96.3627920760107, 80.7146001429965, None, 111.891757299005, 102.821114704042, None, 76.9602137960587, None, 108.191336726038, 108.430417655041, 79.9948473200303, None, None]"
CC[C@]1(C)C=COCC1,"[None, None, None, None, None, None, None, None, None, 98.9795046060031, None, None, 96.6414060720207, None, 99.5222998910238, None, None, 110.969319069015, 109.275044769013, 93.4003220870353, None, 97.6454204720184, None]"
CC(=O)C1=CCC=CC1,"[84.5850756549624, None, 96.719844697001, None, None, None, None, None, None, None, None, None, 107.095706012022, None, None, 109.128835172025, 108.585412378006, 77.5914878499986, None]"
CN1CCC[C@H](NN)C1,"[None, None, None, None, None, None, 69.0410502160062, None, None, 91.5943511849935, None, None, None, None, 98.580408882012, None, 97.8022977220147, None, None, 77.649846186994, 79.2832521140077, None, 91.1030116379856, None]"
CC[C@H](N)C(OC)OC,"[90.1429228679841, None, None, None, 88.4819065450043, None, None, None, 99.6358790199867, None, None, 97.8832463829886, None, None, 100.176791778012, None, 93.6695234479977, None, None, None, None, None, None]"
C[C@H](O)NC=O,"[None, None, None, 97.4452451010244, None, None, None, None, None, None, None, 90.8589106370312]"
CC/C=C/CN,"[75.692645616013, 99.4118583069994, None, 92.8656844190118, 72.8814052960124, 100.403950036027, None, None, 83.6149467410219, None, 106.542870583026, 106.984009410018, 77.3737422270133, None, 99.6760395960102, None]"
CC[C@@H]1CC=C(C)O1,"[None, None, None, None, None, None, None, None, 99.9251606690054, None, None, 98.2390439860177, None, None, 82.0260939530026, None, 116.659570681024, 88.1380316130165, None, None]"
CCc1cccnc1CC,"[78.580442033963, 100.89591709198, None, None, None, None, None, 96.4914314209713, 79.5844564339963, None, 99.831034319029, None, None, 86.9350968600217, None, 110.041233258004, 112.169743786016, 105.801154945009, 86.7826121730143, None, 99.904452872022, None, None]"
C=CC[C@](C)(O)C(C)=O,"[None, 101.11178018797, None, None, None, None, 86.4318346420082, None, 109.002705863022, None, 106.559813326019, 86.07791956601, None, 100.681936523021, None, None, 106.461921922017, 94.7745667970256, None, None]"
C=C(OCC)[C@@H]1CO1,"[None, 101.358391225025, None, 93.0031088900037, None, None, None, None, 117.568203713013, None, 98.7906243970163, None, 101.53409374501, None, None, None, 103.389010348999, None]"
C/C=C/C#CCCO,"[None, None, 140.434004163996, None, 121.937548880003, None, 98.4643197170197, None, None, None, 107.349847157022, 99.9784989340134, 85.7955405160452, None, 94.3453506410392, None, None]"
CCCN1CCC(C)CC1,"[88.2440806339984, 79.2644268439839, 80.4792842679843, None, None, None, 88.4430009869956, None, None, None, 100.189341958016, None, None, 96.2034047900208, None, 91.2341610190112, None, None, None, None, None, 95.155464760027, 99.9791264430119, None, None, None, None, None, None]"
COCCN1CCNC1=O,"[84.6045284339846, 86.4293246060145, None, 93.1549660679414, None, None, None, None, None, None, 95.5489129030324, None, None, 94.0303411230141, None, 94.9013236150266, None, 90.7961597370113, None, 91.2134532220278, None, 104.668501200015]"
C[C@@H]1CC[C@H](O)[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, 101.514640965987, None, None, None, 97.9579199540141, None, 99.4087207619895, None, None, None, None, None]"
C=CC(CO)(CO)CO,"[None, 95.4020757969751, 73.1644118550113, 95.583425897981, None, None, None, None, 107.895152478001, None, 105.801154945009, 91.3038145180137, None, 103.640641458006, None, None, None, None, None, None]"
CC[C@](C)(O)C(=O)CO,"[90.9354667349806, None, None, None, None, None, 83.7956693329936, 89.9697303839933, 99.4080932529911, None, None, 97.2689150720059, None, 100.964315572986, None, None, 106.357127918996, 77.936617800019, None, 106.293749510013]"
CCCCc1nc(N)n[nH]1,"[88.235923017019, 87.4345940239733, None, None, None, None, 114.486507014017, None, None, None, 98.1248373480207, None, None, 95.8463521689949, None, 96.7769480159995, None, 88.1173238159974, None, 95.3876430900116, None, 90.1648856829999]"
CC[C@H](O)[C@](C)(O)C=O,"[90.6988958420071, None, None, None, None, None, None, None, 100.166124125003, None, None, 97.011008873015, None, None, 106.277434275983, 101.230379388992, None, None, 105.603489610008, 90.487425309006]"
Cc1conc1CO,"[None, None, None, None, None, 105.030573893028, 85.9480252030169, None, 91.3125996440272, None, None, 117.218681200003, 81.3308139810102, None, None]"
C=C[C@H](OC)[C@H](C)O,"[None, None, None, 86.2335417979738, None, None, None, 109.161465640014, None, 105.959287213002, None, 95.5834258980166, None, None, None, 101.317603140021, None, None, 105.435317198005]"
COCC/C=C/CO,"[85.028097009021, 86.1689083710299, 72.5048998959642, 101.059069431996, None, 97.3448436609925, 81.2122147800243, 95.4390988280243, None, None, 93.9318222100488, None, 85.6091703430163, None, 107.312196617046, 107.894524969038, 80.7321703950235, None, 103.917372927021]"
CCCC(=O)COC,"[89.3108459339803, 81.2341775949689, 83.1543551350076, None, 79.2964298030101, 77.919047547992, 83.4160263880247, 100.136003693008, None, None, 97.5456465410206, None, 88.6946320960023, None, 81.7920330960229, None, 95.2320208580121, None, None]"
C#CC1C(C)(C)C1(C)C,"[None, 135.060017088009, None, None, None, None, None, None, None, 127.148383616009, 98.4636922080213, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@H](O)[C@H](O)CO,"[89.2054244219611, 87.4653419649314, 88.8326840760105, None, None, None, None, None, 97.0806623719818, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCOC[C@H](C)O,"[85.2646679020301, 85.3462440720024, 82.8926838820262, 85.9066096090145, 87.6975202950229, None, None, None, 95.6248414920191, None, None, 94.6773029020215, None, 94.8517504040448, None, 95.9442435730331, None, None, 102.018530693035, None, None, 106.140637314043]"
CCc1noc(CN)n1,"[82.2632923550815, 110.971201596011, None, None, None, 105.142898003994, 78.8615660660736, None, None, 101.441849922064, None, None, 89.0636073880695, None, 76.9369959630816, None, 100.398302455059, None]"
C/C=C(\C#N)[C@H](C)O,"[105.369428753028, None, None, None, None, None, None, 85.1567363540172, None, None, 107.51613704203, None, 101.382236567036, None, None, 106.367168063042]"
COC(C)(C)ON,"[85.4535481110169, 89.7908903189811, 88.963205948002, None, 61.5937734039751, 56.7519139600006, 97.1892214289931, None, None, None, None, None, None, None, None, 83.75299872103, None]"
NC1(/C=C/C(=O)O)CC1,"[None, 103.372067605971, None, None, None, 112.883221518999, None, None, None, 102.285222018004, None, None, None, 112.67677105802, None, None, None, None]"
COC(=O)C1(C)C=C1,"[None, 100.561454794968, None, 95.6204489289945, 87.1823354059682, None, None, None, 98.3206201560258, None, None, 97.4646978800109, None, None, None, None]"
CC#CC(=O)C=C(C)C,"[127.210507006959, None, 112.928402166992, None, None, None, None, None, 89.298295754012, None, None, None, 84.7193625810157, None, None, None, None, None]"
CNC(=O)C[C@H](C)CCN,"[97.6780509399717, 98.636257182978, None, 90.0406389009926, None, None, None, 82.7376891589895, 87.2946595170056, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@H](O)CO,"[None, 101.753094385992, None, None, None, 98.1210722939946, 110.731493158009, None, 106.126204607044, 86.2529945770317, None, None, 105.639257623025, 93.8828765080297, None, 104.649675930027]"
CCCc1ncc(O)cn1,"[90.1887310250111, 78.899844114977, 101.387256638988, None, None, None, 113.301770022012, None, None, None, 100.267780583068, None, None, 97.4866606950268, None, 87.860672635039, None, 104.002714151019, 87.905853283032, None]"
NCc1cncnc1N,"[79.4426393999263, 100.841323809011, None, None, None, None, None, 113.185053348021, None, 100.949255357024, None, 83.3344502180166, None, 105.457280013021, 106.340185176039, 104.386122150014, None]"
Cn1ccc(CCN)c1,"[80.1285067369782, None, None, None, 107.216187740003, 70.7616798939424, 86.9307042969971, None, None, 92.3291642239931, None, None, None, 117.076236657006, 88.1712895900039, None, 89.8511311830074, None, 98.1511927260255, None, 117.984242179997]"
C=C(C)CC1=C(C)C1,"[None, 99.7827161259727, 82.1064151050139, 89.4702332199703, None, 103.127966605016, None, None, 110.493039738005, None, 88.9908163440036, None, None, 74.9226920729951, None, 85.9022170459899, None, None, 97.505485965015, None]"
CNc1cnoc1C,"[None, 104.175906635046, None, None, None, None, 109.243041810022, None, 91.3948033230336, None, None, None, None, None, None, None]"
C=C(C)[C@@H]1C=C(C)C1,"[None, None, None, None, None, None, None, None, 110.258978881025, None, 88.3388344930445, None, None, None, 111.091683324027, 87.006005377021, None, None, 90.9894325090227, None]"
CNC(=O)C12CC(CN1)C2,"[100.100863189026, 102.567601068004, None, 99.7469481129916, None, None, None, None, None, None, None, 92.0725130429634, None, None, 109.363523538039, None, None, 107.972963594018, 95.728380477043, None, 89.7613973960199, None, None]"
CC(C)(CO)CC#N,"[89.6208353799824, None, 85.8313085289905, 97.4289298669942, 83.2070658909816, None, None, None, None, None, None, None, None, 94.6440449249985, None, 103.298021544015, 93.3833793440067, None]"
CCn1ccn(C)c1=O,"[84.1746847689998, 72.7169979379995, None, None, None, 72.4082635100299, None, None, None, 100.872071750005, None, None, None, None, 114.628951557014, 114.696095020023, 93.1681437570151, None, None]"
Cc1nc(C=O)co1,"[114.53357018897, None, None, 104.424400199025, None, None, None, None, 91.0327306299847, None, None, None, None]"
COC/C(N)=C/C(=O)OC,"[87.9378562420582, None, 98.5276981260024, 115.380079830044, None, None, None, 101.05593188704, None, 97.061837102065, None, None, None, None, 101.322623211937, None, 117.619031942027, 97.265150018051, None, None]"
Cc1nn(C)cc1CO,"[109.377956245002, None, None, 94.6139244930388, None, None, None, 84.696144748003, None, 91.88677037904, None, None, 92.9271803010171, None, None, 117.507962849022, None, None, 104.74317477104]"
Cc1c(CO)cnn1C,"[112.189196565003, None, None, 85.3870321570065, None, None, None, None, None, 89.9414924790289, None, None, 87.0750313670251, None, 104.818475851028, 115.175511895918, 92.9196501930361, None, None]"
CCc1c(N)[nH]cnc1=O,"[None, None, None, 107.898290022993, None, None, None, None, None, None, 99.0535506679945, None, None, 88.5446574450243, None, 86.146945556014, None, 85.8062081690183, None]"
C=CC1=C(O)[C@H]2CC[C@@H]1C2,"[None, 121.22846371001, None, 115.368157159003, None, None, None, None, None, None, None, 109.834155288028, None, 95.9524011900125, 68.2340736420105, None, 98.1009920060096, None, 98.5935865709073, None, None, 104.171514072021, None]"
CN1N=NC(C)(C)C1=O,"[97.1854563750026, None, None, None, None, None, None, None, None, 93.9500199710386, None, None, None, None, None, None, None, None]"
CCCCC[C@H](C=O)CC,"[88.9293204619805, 87.5795486029641, 87.1070343259799, 87.3316825479478, None, None, None, None, 88.8533918729582, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C(=C/C(=O)OC)OC,"[78.7774798600362, 96.6941168279946, None, 111.04838520303, None, 99.9421034119983, 88.2754560840262, 97.7451944030162, 66.42810274004, 100.636128365923, None, None, 86.7179787460348, None, 107.23752304602, 97.4295573760283, None, None, 97.7131914439899, None, None]"
CC/C(C(C)=O)=C(\C)N,"[75.5508285819787, None, None, 84.1113063599814, None, None, 100.921644960986, 106.284336875037, 99.0378629430341, None, None, 90.3085852440295, None, 102.45213941201, None, None, 90.9178964830249, None, None, 93.5910848230174, None]"
CC(=O)C(=O)[C@H](C)O,"[None, None, 74.7884051469775, None, None, None, None, 93.2905080119915, None, None, None, 100.457915810016, None, None, 106.567970942999]"
CC(C)=C(O)C(=O)O,"[None, None, None, None, 104.347216592005, None, None, 80.5602329290296, None, None, None, None, None, 82.6034022330432, None]"
O=C(O)C(=O)CCCO,"[None, 112.354858941013, 85.0745326749751, None, None, 84.1759397870323, 88.6256061060339, 97.8418307890219, None, 89.2255047100174, None, 99.120694131039, None, 94.2192213320366, None, 104.742547262042]"
Cc1[nH]c(=O)nc(N)c1N,"[105.401431712055, None, None, None, None, None, None, None, 106.005722879063, None, 86.6966434400173, None, None, 90.9831574190385, None, None, None, None]"
CNc1[nH]c(=O)ncc1N,"[61.0127000699798, None, None, None, None, None, None, None, 109.13322773505, None, None, None, None, None, 89.2662927950571, 101.759369476047, 79.5832014160351, None]"
CO[C@]1(C)C[C@@H]1C,"[None, None, None, None, None, None, None, 94.6823229740445, None, None, 97.8349281900393, None, None, 107.314079144041, None, None, 97.6284777290255, None, None]"
COC(C)(C)C1CC1,"[84.9948390319979, 84.1878624580022, 84.5254622999702, None, 92.0260773770093, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC1(C(=O)O)CC1,"[89.7425721260318, 86.0195612290146, None, 103.435446015025, None, 110.553280601996, None, None, None, 100.139768746999, None, None, 97.4364599750466, None, 97.5205461810483, None, 111.863519394041, None, None, None, None]"
CCCC1(C(=O)OC)CC1,"[89.1138081080141, 85.1793266779958, None, 101.60060969902, None, 99.1376368739962, 91.8735926900376, None, None, None, None, None, None, 96.798283322017, None, 96.6916067920367, None, 98.1204447850318, None, None, None, None, None, None]"
C/C=C(/C)CN,"[99.9653212449932, None, 97.7520970019987, 89.3277886770089, None, 85.4874335970027, None, None, 105.363781172007, 86.9407444410074, None, None, 76.2580312249945, None, 99.237410804994, None]"
C/C=C(/C)COC,"[100.87771933099, None, 99.8329168459886, 93.6952513170041, None, 85.6637636260212, 85.644310846999, None, None, 105.565211560998, 87.6893626780078, None, None, 80.3337021799951, None, 95.9216532490188, None, None]"
C=C(COC)C(C)C,"[None, 93.3833793439711, 72.7722187300027, 84.2022951649657, 96.2931385769726, 76.0202053140064, None, 110.187442854992, None, 81.3967024260222, None, 95.3738378920107, None, None, 83.1694153510053, None, None, None, None, None, None]"
COC1(C(C)C)CC1,"[70.0525947239849, 91.0239455040069, 89.7896353009843, 84.290773933992, None, None, None, None, 93.3287860610375, None, None, 92.8537617479171, None, None, None, None, None, None, None, None, None, None]"
CC(C)C1(C(=O)O)CC1,"[87.2726967019897, None, None, 102.755853767993, None, 109.349718340002, None, None, None, None, None, None, 93.8627962200091, None, None, None, None, None, None, None, None]"
CN1CCCC1=C=C=O,"[84.1947650569847, None, None, None, None, None, None, None, None, 90.0362463380037, None, None, None, None, 96.658976324012, None, 90.0368738470021, None]"
O=C=NC1C2C=CC1C=C2,"[None, None, 99.5725006110397, None, None, None, None, None, None, None, None, 97.0618371019936, None, None, None, None, None, None]"
C=CC[C@H](O)C(=O)OCC,"[None, 101.658340526981, None, None, None, None, 103.549025143987, None, 90.9781373469798, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(CC)CC(C)=O,"[None, 97.5832970809612, 77.305343745972, 91.5140300329823, 71.2216439909939, 85.124733394991, None, 110.285334258994, None, 85.0946129629957, None, 100.230757552019, None, None, 85.7283970530007, None, 94.6001192950024, None, None]"
CC(=O)/C=N/C(C)C,"[None, None, 83.2955446600078, None, 76.5228400229858, 70.7127341920303, None, 94.2462042190042, None, None, None, 77.1032858480185, None, None, None, None, None, None]"
CC(C)(O)C[C@H](N)C(=O)O,"[84.9747587440486, None, None, 86.9457645130661, None, None, None, None, 110.587166088017, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CC[C@H](O)CN,"[80.9505435270072, None, 79.5737887809876, 81.1507188980726, None, None, None, 87.3103472420373, 91.8666900910193, None, None, None, None, None, 91.3602903280138, None, 95.9956993110102, None, None, 105.985642591006, 92.4132504300305, None, 100.873954277035, None]"
C=C/C=C/C[C@H](C)O,"[None, 115.200612256033, None, None, None, None, None, 110.264626462047, None, 107.23375799203, 100.177419287046, 107.025425004021, 80.7014224540298, None, None, 101.50397331305, None, None, 105.570231633021]"
COC(=O)/C=C/CC(C)=O,"[94.6158070199627, 102.369935733004, None, 105.793624836992, None, 95.5482853939627, 66.5034038200283, 85.1454411919744, None, 97.8336731720068, None, None, 110.27905916901, 107.65920909399, 78.9745176860025, None, 95.0644759550071, None, None]"
CN(C)CCCC=O,"[79.9371164920333, None, 80.494971993016, 81.2253924690624, 82.6178349399711, 85.6838439140062, None, 91.2931468650406, None, None, None, None, None, 91.8986930500099, None, 97.853125951029, None, 89.3830094690478, None, 88.7492253790428]"
Cc1ccn2nccc2c1,"[104.138883603996, None, None, None, None, None, None, None, None, None, None, 88.5452849540227, None, None, 113.812562348006, 115.718934690009, 115.121546122019, 119.709264421029, 112.99805566603]"
CCc1n[nH]nc1C(=O)O,"[81.7261446510465, 113.111007285994, None, None, None, None, 113.188818402012, None, 110.959278925041, None, 101.05593188704, None, None, None, None, 110.684429983021, None]"
CC(C)(C)OCCC=O,"[85.1893668220062, None, None, 85.5501844970226, 84.0152974829741, 77.6441986060082, 84.369212559008, None, 100.150436400007, None, None, None, None, None, None, None, None, 91.9909368730267, None, 88.9468907140075, None, 88.3181266960255]"
C[C@H]1C[C@@H](C)NCN1,"[None, None, None, None, None, None, None, None, 100.821243521097, None, None, None, 99.7576157661074, None, None, 100.642403456121, None, None, 95.5972310961244, 89.4526629681216, None, 95.5771508081038]"
CCCOC(=O)C1(N)CC1,"[90.4253019179845, 88.2729460480326, 93.5753970980213, 101.24983216805, None, 96.3025512120558, None, None, None, None, 100.079527883044, None, None, 97.8895214730085, None, 96.2987861580653, None, 95.9555387350759, None, None, None, None, None]"
CC(=O)[C@@H]1N(C)C1(C)C,"[85.7001591480007, None, None, None, 78.753007008991, None, 92.1923672620175, None, None, 93.274192777997, None, None, None, 93.1794389189866, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1NC1(C)C,"[87.1961406040403, None, None, None, None, 95.2414334929883, None, None, 94.8348076610162, None, None, None, 97.746449421013, None, None, None, None, None, None]"
OCCCCCNO,"[94.9308165379878, 85.756007449038, 88.5678752780013, 87.0919741099823, 84.4307084409954, 70.7083416289701, 63.9883477479933, 104.987903281029, 88.9123777190233, None, 93.2164619500358, None, 89.6528383390086, None, 90.5024855250036, None, 89.396814667013, None, 81.7022993090354, 71.790167145021]"
COC[C@@H]1C[C@@H]1C#N,"[None, 83.416026387989, None, None, None, None, None, None, 96.1299862370278, None, None, 94.9803897490053, None, None, 109.039101385002, None, None]"
OC[C@@H]1C[C@H](O)CN1,"[None, None, None, None, None, None, None, None, None, 92.5205544690093, None, None, 95.6097812760214, None, None, None, 90.3870238690098, None, 93.8816214900329]"
C#CC(=O)NCCOC,"[None, 120.407681938013, None, None, None, 80.4422612370064, None, None, 131.403522145038, 110.77604629704, None, None, 95.2307658400153, None, 95.6725321760413, None, None]"
CN(C)CC#CCCO,"[80.9354833109739, None, 68.1732052690215, 117.671742698001, None, 126.497656783011, 77.4226879289968, 98.9186362329784, 91.9846617830068, None, None, None, None, None, 78.8176404360062, None, 89.9960857620337, None, 94.2160837870089, None, None]"
CC(=O)/C=C(/C)C=O,"[None, None, 92.1446765780309, None, None, 88.8853948319844, None, 94.3742160550377, None, None, None, 85.7867553900317, None, None, None]"
CC(=O)/C(C)=C(/C)C=O,"[None, None, None, None, None, 97.1321181099946, None, None, 94.0322236500094, None, None, 82.5412788420217, None, None, 84.0680082390194, None, None, 49.3115397470235]"
CC1CC(CC(=O)O)C1,"[90.2006536960166, None, None, 86.3672012150287, 95.1855851920223, None, 111.999061338019, None, None, 100.142278783028, None, None, 96.5736351000491, None, None, 97.8989341080204, 91.6884775350412, None, None, None, None]"
CO[C@H](CN)CC(=O)O,"[None, None, None, 89.1169456530062, None, 96.6031280230103, None, 112.38435186401, 95.6135463300119, None, None, None, 90.2753272670065, None, 102.82989983002, None, 93.9286846650211, None, 115.449105820012]"
CNC(=O)ONC(C)=O,"[None, 107.40569545806, None, 74.1903890700248, 67.1139700770205, 81.0678877099963, None, None, 94.0108883440276, None, None, None, None, 97.6253401840334, None, None]"
COCCNC(C)C,"[85.2929058069231, 86.995965232975, 79.1062945759908, 85.0349996080035, 84.0378878069885, 81.7079468899855, None, 95.4020757970108, None, None, 95.0494157390094, None, 89.944630024021, None, 95.3826230180242, 89.6666435370094, None, None, None, None, None, None]"
C=CCOCCNC,"[None, 95.7415581659741, 71.600659427, 86.8077125330223, 79.7331760670132, 84.9640910910042, 84.5762905289846, 109.650295151028, None, 107.108883701024, 79.6672876220369, None, 94.9854098210283, None, 90.4309494990059, None, 94.995449965003, 91.2536137980334, None, None]"
C/C=C/COC(C)C,"[101.618807460045, None, 95.3964282159894, 70.7221468270066, 85.0073892120019, 85.2395675420221, None, 86.9783949810194, None, None, 106.379718243046, 108.328761197048, 78.9324745830373, None, 92.8136011720185, None, None, None, None, None, None]"
Cc1ccc(N=O)nc1,"[105.380096406037, None, None, None, 48.4650301059848, None, None, None, None, 88.4141355730328, None, None, 110.544495476018, 113.620544594028, 106.748066026008]"
CC(=O)C/C=C/C(C)C,"[85.1253609040251, None, 69.2820136719686, 93.8715813459869, None, 98.0300834889746, 73.750505260994, None, 94.6120419660079, None, None, 79.1351599900249, None, 106.805796854005, 106.57361852402, 81.2071947080013, None, None, None, None, None, None]"
O=C1CCN1O,"[None, None, None, None, 71.0967696999881, None, None, None, 97.5632167930119, None, 73.027614893]"
C=CCCC(=N)OC,"[None, 98.6927329930137, 69.3704924409949, 100.366927004996, None, 99.0020949299817, 81.7261446509752, 109.64966764203, None, 106.105496810025, 83.4022211900239, None, 91.6225890900293, None, 97.1559634520057, 98.081539227023, None, None]"
COC(=O)N1CC=CCN1,"[65.0513479940204, 100.045014888024, None, None, None, None, None, None, None, None, 99.0265677810626, None, None, 79.1797131290908, None, 109.706143452066, 109.450747289033, 79.2230112500528, None, 85.9185322800557]"
C[C@H](O)Cn1cccc1,"[None, None, None, 85.345616563004, None, None, None, None, None, 101.591197064008, None, None, None, 106.072238833038, 95.3054394110408, None, 118.119784124011, 117.521768047023, None, None]"
O=NC12CC1C2,"[None, 57.2564311959753, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)N(C)OC,"[86.5993795449775, 87.4251813889971, None, 75.3989714040054, 75.144830259005, 59.9409146980105, 53.9613814369834, 100.440973067023, None, None, 92.0712580250379, None, 93.1261006540142, None, None, 96.7323948770407, None, None]"
CCC[C@H](CN)C(=O)O,"[86.5968695089839, 87.838082310989, None, None, 86.5717691490116, None, None, 111.022029825025, 100.087685500023, None, None, 94.4570472430426, None, 97.5029759290213, None, None, 90.553313754018, None, 98.6757902500208, None, None]"
CCc1c[nH]c(=O)cc1O,"[78.0294891319985, 106.871057789983, None, None, None, None, None, None, 114.405558353007, None, 100.824381066018, None, None, 86.1049024530489, None, 111.914975132018, 96.6401510540239, 115.481108779038, 90.594101839022]"
CCc1c[nH]c(=O)cc1N,"[77.5394046029874, None, None, None, None, None, None, None, 107.637873788008, None, 98.7015181190272, None, None, 86.0233262830408, None, 111.246678047028, 96.5673600099936, 115.335526690978, 96.2987861580297, None]"
CCc1nccnc1C#N,"[79.8982109339889, 101.879223694994, None, None, None, None, None, None, None, None, 100.77104280101, None, None, 86.151338119003, None, 107.063075543997, 108.067089943995]"
COc1ncc(N)c(N)n1,"[73.1167211709534, 106.807679381, None, None, None, 107.094450994061, None, 110.936688601026, None, None, None, None, None, 105.918499128033, 83.4028486990223, None, 90.8388303490105, None]"
C=CC(=O)C(=O)C=C,"[None, 91.2849892480255, None, None, None, None, None, 110.142262207035, None, None, None, None, None]"
CN(C)Cc1cnc[nH]1,"[None, None, 69.1728271059945, 104.370434425018, None, None, None, None, None, 92.8499966940336, None, None, None, None, None, 84.9120078440287, None, 115.597825453029, 115.144136446033, 97.2544823650067]"
C=CC[C@H](CO)CCO,"[None, 99.3930330369578, None, None, 96.8968022349823, None, 87.1835904240007, 96.5278269429865, 109.387996389013, None, 104.466443302025, 83.154982644006, None, None, 92.5067492710085, None, 103.478744136022, 95.8463521689949, None, 92.2024074059921, None, 103.608638499015]"
OC[C@@H]1NCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 89.1382809590236, None, None, 91.5303452670124, 89.5066287420211, None, 96.5943428969969, None, None, None]"
COC(=O)[C@H]1C[C@@H]2C[C@@H]21,"[92.2965337560398, None, None, None, None, None, None, None, None, None, 98.1762930860335, None, None, None, 98.8307849730219, None, None, 105.053791726005, None, None]"
COC(=O)c1cnnn1C,"[96.141908907962, None, None, None, None, None, None, None, 103.258488476972, None, None, None, None, 118.159944700017, 94.7300136580311, None, None]"
COC(=O)c1cnn(C)n1,"[None, 102.124579714017, None, 111.857871813019, None, None, None, 106.076631396062, None, None, 98.0890693350397, None, None, 119.113130871036, 94.1200749100372, None, None]"
COOC(=O)CC(C)=O,"[78.1713061660329, 39.5857777560378, 78.0539619829724, None, None, 78.0734147619947, 85.9492802210137, None, 98.5891940080254, None, None, 91.4286888090194, None, 94.7293861490327, None, None]"
C[C@H](CO)CCC(=O)O,"[None, None, 94.3371930239884, None, 84.029102680975, 93.9901805469728, None, 110.568968326992, 101.121820332016, None, None, None, 89.4357202249861, None, 103.156204510016, 93.7347843840113, None, 87.0511860250139, None, 108.478108338992]"
COC(OC)/C(C#N)=C/O,"[None, 73.8107461249846, None, None, None, None, None, None, 116.368406504974, None, None, None, 83.5227029180051, None, None, None, 105.957404686006, 86.3615536339716]"
COCOC[C@H](C)CO,"[83.7693139550245, 89.5097662870132, 90.193123588, 86.8478731090279, None, None, None, 97.1089002770175, 95.601623659042, None, None, 96.1883445740231, None, 95.0952238960364, None, None, 100.203774665015, None, None, 92.8970598690218, None, 107.555042600039]"
COCOC[C@H](C)C=O,"[85.2784730999952, 89.5781647679831, 89.4696057109719, 85.7340446339864, None, None, None, None, 96.1714018309946, None, None, 96.0509201030134, None, 93.3350611510217, None, None, 100.763512692993, None, None, None]"
C=CCC[C@H](O)CC(C)=O,"[None, 101.659595545049, 76.0785636510017, None, None, None, 86.9978477600416, 87.2513613960436, None, 109.586289233047, None, 105.298520236065, None, None, 99.1545796170604, None, None, 108.463675632028, 94.9741146590212, None, 94.9414841909966, None, None]"
CCOC(=O)OCC(C)=O,"[91.0691261519285, 95.5834258980166, 105.336798285004, None, 102.526812982964, 86.6301274859356, 81.9683631250057, 88.1694070630443, None, 101.621945005037, None, None, 96.6803116300295, None, 87.7113254929167, None, 95.3738378920464, None, None]"
CCOC(=O)NCC(N)=O,"[90.4886803270385, 95.665002067882, 102.865040333967, None, 102.414488871963, None, None, None, None, 101.615669915125, None, None, 96.2743133071271, None, None, None, None, None, None]"
CC(C)(C)c1cn[nH]c1,"[77.6385510250225, None, None, 105.009866096045, None, None, None, None, None, 101.123075350049, None, None, None, None, None, None, None, None, 114.575613292042, 110.013622862038, 117.724453454046]"
C[C@H](N)[C@H](C)CCN,"[None, None, None, None, None, None, 86.3226480759985, 99.5543028500143, None, None, None, 100.24832780401, None, None, 99.3051817770012, None, None, 95.57589579, None, 90.3430982390137, None, 100.676916450998, None]"
C[C@H](N)C[C@H](C)CN,"[None, None, None, None, None, None, 86.8848961400414, 100.794260634023, None, None, None, 101.501463277021, None, 97.5010934020261, None, None, 99.2305082060114, None, None, 90.6907382250277, None, 101.040244162008, None]"
CCCN1CCC(O)CC1,"[88.6795718800047, 79.917036203977, 81.298811021984, None, None, None, 96.6928618099978, None, None, None, 99.7350254419861, None, None, 96.6043830410072, None, 91.8290395510074, None, None, None, None, None, 92.5487923740093, 104.398672329983, None, None, None, None]"
C=C(O)COC(C)(C)C,"[None, 112.908949387969, None, 74.3177733969886, 84.7400703779991, 85.4855510699718, None, None, 113.543360987008, None, None, 81.7845029880062, None, 100.621695658995, None, None, None, None, None, None, None, None]"
CCCO[C@H](CC)CO,"[90.3368231489582, 85.1975244389856, 86.1814585509983, None, None, 89.5712621689649, None, 96.420522903972, 99.7224752620178, None, None, 98.0796566999921, None, 93.2076768239866, None, None, 98.0664790109897, None, 99.0554331949897, None, None, 92.3053188820177, None, 103.317474323001]"
CCc1oc(=O)oc1CC,"[75.7083333410447, 114.391753155007, None, None, None, None, None, None, None, None, 101.256734766925, None, None, 83.9632142360343, None, None, None, None, None, None]"
CCn1ccc(C(=N)N)c1,"[84.0968736530179, 83.7969243509904, None, None, None, 116.328245928969, None, 98.007493164996, None, None, 100.967453118013, None, None, 90.9178964829893, None, 117.925883843001, 117.499177723008, 96.0615877560221, 100.850108934989, None, 117.689312949992]"
C=C(C)[C@@H]1CO[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 109.478357685034, None, 89.0284668840155, None, None, None, 94.1087797480301, None, None, None, 97.8386932440298, None]"
CN(C)NC1(O)CC1,"[64.7375934940278, None, None, 74.9603426130071, 105.450377414002, None, None, None, 91.722363021027, None, None, None, None, None, 79.7225084140401, 109.334030615042, None, None, None, None]"
CN(C)N=C1CC1,"[None, None, 51.9288797860142, None, None, None, None, None, None, None, None, None, None, 91.9890543459958, None, None, None]"
C=CCOC/C=C\CO,"[None, 97.4339499390172, 73.1844921430319, 71.8359753020123, 96.4757436960109, None, 97.6178100760167, 81.6395484090155, 109.771404388044, None, 107.182929763016, 81.4876912310422, None, 80.8501420870467, None, 107.253838280015, 105.149800603048, 74.8781389340363, None, 105.776054585036]"
CNC(=O)CCCC(=O)O,"[99.9552811010364, 97.9008166350156, None, 88.147444247957, 85.8200133669834, 85.9003345189946, 95.4039583240417, None, 110.332397434018, 91.5560731361258, None, None, 108.481245883984, 92.7037870970104, None, 95.2270007859891, None, 92.4038377949829, None, 112.093187688138]"
CCc1ncccc1OC,"[79.0397786219804, 98.6864579029582, None, None, None, None, None, 101.820865357999, 67.1541306529548, None, 100.496193859026, None, None, 86.2266391989912, None, 107.024797495022, 111.898032389025, 110.098964085966, 96.6809391390279, None, None]"
COc1cc(C)cnc1C,"[66.8027256129859, None, None, None, 103.83265921202, None, None, None, 100.996318532048, None, 96.7505926380304, None, None, 110.231995994022, 89.6013826010672, None, None, 106.958281541048, 90.2376767270302, None, None]"
C=CC(=O)/C(C)=C\C,"[None, 89.9050969569781, None, None, None, None, 96.9815159500181, 110.123436937011, None, 103.752965569008, 87.4038460830153, None, None, 104.394279766994, 83.486934905024, None, None]"
Cc1cc(CCCO)on1,"[109.287594948981, None, None, None, None, 87.4904423250463, 96.4889213850133, None, None, None, 92.7521052900311, None, None, None, 87.3655680340406, None, 98.6877129210264, None, 93.1066478750277, None, 102.851235136037]"
C=C=CCC/C=N/O,"[None, None, None, 62.5143291070408, 100.023679582006, None, 62.6090829660156, None, None, None, 85.6606260810291, None, 84.4514162380145, None, 103.792498636015, 98.1562127980129]"
COCC(=O)c1ccco1,"[85.3713444320461, 76.7556458620401, 80.4196709129921, None, 104.394279767029, None, None, None, None, None, 97.1973790460795, None, None, 80.5508202940534, None, 119.440063060066, 118.722820273058, 117.841797637035]"
COC(=O)C1=CCOCC1,"[93.7580022169883, None, None, 105.614784772015, None, None, None, None, None, None, 97.9340746120387, None, None, 110.652427023995, 73.912402583049, None, 95.188095228016, None, 86.9482745489884, None]"
CN(CO)c1ccccc1,"[None, 75.7428463360289, 90.3694536170185, None, None, None, None, None, None, None, 90.2527369429922, None, None, 92.1038884929912, None, 104.179671689036, 110.108376721013, 110.505589918009, 112.399412080043, None, None]"
N#CC1(C#N)CO1,"[None, None, None, None, None, None, None, 105.460417558013, None]"
NCCNCc1ccc[nH]1,"[87.1616276090204, 75.1096897549867, 83.9086209529938, 70.0143166750102, 104.067347577999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC1=C(O)CCCC1=O,"[58.4625034939622, 102.215568519001, None, 118.426636024985, None, None, None, None, None, None, 97.0605820840325, None, None, 79.1834781830099, 82.9033515349993, None, 97.475365532984, None, 91.7022827329707, None]"
CCN1CCN(C)C1,"[81.019569517047, 77.4753986850064, None, None, None, 75.991967409042, None, None, 100.214442318024, None, None, 90.0519340629997, None, 90.5809241500196, None, 91.1299945250245, None, 90.345608275043, None, None, 86.4399922591302, None]"
COc1c[nH]cc1OC,"[58.151886539033, 102.982384517027, None, None, None, None, None, None, None, 96.1544590880374, None, None, None, 90.6047694920308, None, None, None, None]"
C=CCOCCCN,"[None, 95.6643745589906, 69.9038750910036, 85.8005605879968, 86.1381604300006, 82.2701949539927, 86.6276174500132, 109.665982876024, None, 107.100098575011, 79.5160579530263, None, 93.7925152120082, None, 98.8132147210306, None, 90.5131531780124, None, 99.6013660250025, None]"
COCOCCCN,"[84.5022444669932, 89.1796965530261, 88.3815051050081, 85.7735777010293, 86.7694344840119, 82.3134930750261, 86.7581393220404, 95.880237655052, None, None, 95.9624413340585, None, 94.2455767100414, None, 98.9914272770443, None, 90.6097895640181, None, 102.028570837045, None]"
CC(C)OCCCCN,"[85.419035115997, None, 87.9478963859971, 87.0756588760235, 85.8670765420073, 89.8078330620097, 81.9746382150255, 87.8531425270224, None, None, None, 93.0395044120189, None, None, None, 94.0177909430101, None, 96.9539055540165, None, 97.3580213500306, None, 91.5497980460347, None, 99.6107786600144, None]"
NCCNCc1cnco1,"[87.4684795099948, 75.1787157449908, 83.9970997219844, 68.114219422992, 104.997315915969, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn(O)c(=O)cn1,"[104.295133344959, None, None, 59.6673207739879, None, None, None, None, None, 89.8203832420136, None, None, None, None, 107.074370706004]"
CNC(=O)NCCN(C)C,"[93.9117419219568, 96.3194939550131, None, 99.3986806179792, None, None, 82.1164552489172, 79.5499434389764, None, 92.4195255200147, None, None, 100.877091821992, None, 90.6618728109936, None, 91.3364449860026, None, 92.4226630650068, None, None, None, None, None]"
C=CC(=C=O)C(=O)O,"[None, None, None, None, 93.8828765080297, None, None, 111.684679329028, None, 106.497689934998, None]"
CCNCCOCCO,"[82.3894216640127, 84.5537002049703, 84.6867321129911, 79.9822971400263, 87.5544482430274, 88.3564047450002, 85.363186815031, 97.5581967210246, 100.390144838044, None, None, 90.2985451000192, None, 94.4030814690361, 90.2194789660405, None, 95.4554140620188, None, 95.700142572043, None, 94.0334786680062, None, 105.285342547027]"
COC(=O)/C=C\NC(C)=O,"[94.1037596761141, 102.853117663139, None, 114.248681103047, None, 121.387850996071, 97.9152493421219, 91.3075795721112, None, None, None, None, 119.12442603315, 114.793986424168, 108.207651960246, 96.6508187072466, None, None]"
N#C/C(=C/O)CNC=O,"[None, None, None, 123.58789755001, 98.8000370320282, None, 101.631357640014, None, 107.081900814021, None, 87.5149151760202, None, None, 97.2369121130153]"
C#CC#C[C@H](O)CC,"[None, 161.778095290004, None, None, None, None, None, 132.741998842012, None, None, 98.4787524240189, None, 99.6860797400027, None, None]"
Cc1cc(N)cnc1N,"[104.552412034915, None, None, 104.844831228998, None, None, None, 105.791742309997, None, 88.9638334570004, None, None, 111.172004476003, 86.3377082920318, None, 106.103614282994, 88.5697578049966, None]"
C/C=C/[C@H](C#N)OCC,"[102.753971241033, None, None, None, None, None, 89.6628784829833, 89.4595655669972, 87.6347693950386, None, None, 106.472589575026, 110.627954173021, None, 95.2847316140217, None, 101.623827532033, None, None]"
C=CCOC1=CCCC1,"[None, 97.7677847269591, 46.9044152229657, 105.775427076002, None, None, None, None, None, 109.795249730019, None, 107.33666946802, 83.4229289870073, None, 118.545862735005, 84.8147439490246, None, 95.3568951490178, None, 86.699153476011, None]"
C=C[C@H](CC=O)OC,"[None, None, None, 83.9563116370161, None, None, 86.8961913020129, 109.524793351024, None, 107.759610534022, None, 89.2029143860031, None, 87.7025403670102, 95.6919849550279, None, None]"
C=C[C@H](CCO)OC,"[None, None, None, 89.4313276621042, 97.1854563751096, None, 86.0848221651352, 109.475220140114, None, 107.715057395135, None, 99.6910998121326, None, 92.0455301561029, None, 106.8246221241, 97.8368107171059, None, None]"
Cc1coc(C=O)c1C,"[111.176397038992, None, None, None, 107.523039641013, None, None, None, None, 91.1990205149929, None, None, 117.305904950997, 90.0952321839975, 87.6184541610085, None, None]"
CN=C(OC)OC,"[83.8094745309588, None, 98.8188623019806, None, None, None, 89.3415938750097, None, None, 97.7596271100154, None, None, None, None, None]"
CCOC(=NC)OCC,"[89.853641219001, None, 98.63374714702, None, 83.3714732490302, None, None, None, 101.382236567036, None, None, 95.7403031480129, None, 89.232407309, None, None, None, None, None, None, None]"
C#CCC/C(C)=C/CO,"[None, 124.145753050992, 64.7413585479826, 96.0904531699849, 95.88274769101, None, 96.5378670869968, 79.1897532729941, 131.641975565007, 87.654849682988, None, 86.9821600350099, None, 87.2356736710119, None, None, 107.642266350997, 78.9010991330095, None, 103.897920147998]"
CC/C(=N\C)C(C)=O,"[79.2179911780298, 85.3838946120144, None, 74.1665437280137, 80.931090747985, None, None, None, None, None, 88.4542961490384, None, 82.5845769630194, None, None, 94.1640005400334, None, None]"
COC1(OC)CCNC1=O,"[None, 76.3640802460299, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.4394687031259, None, None, None, 107.813576307886]"
CC(C)Cc1nn[nH]n1,"[88.6776893530451, None, 79.5104103720049, 113.778049353022, None, None, None, None, None, None, None, None, 95.5018497280086, None, None, None, 90.4830327460171, None, 110.393265807043]"
CCOCCc1nn[nH]n1,"[87.769056320985, 86.0465441159822, None, 78.5227112060017, 113.925513968007, None, None, None, None, None, None, None, None, 93.8991917420599, None, 94.3296629160075, None, 91.0672436250046, None, 111.702877090018]"
CCO/C=C1\CCOC1=O,"[89.1991493320126, 66.0026516380084, 104.084290321027, None, None, None, None, None, None, None, 101.715443846015, None, None, 94.8843808720337, None, 108.979488030045, 81.7092019080536, None, None, None]"
CC(C)=C1CN=NC1(C)C,"[96.5623399379706, None, None, None, None, None, None, 65.4498162089774, None, None, 86.0885872190187, None, None, None, None, None, 76.2398334640226, None, None, None, None, None, None, None]"
CCCOC(C)(C)C=O,"[90.274699758008, 85.2834931719825, 85.7836178449683, 72.8330871029917, None, None, 78.4078770590063, None, 99.7111801000463, None, None, 97.7866099970186, None, 93.3595340019956, None, None, None, None, None, None, None, 88.2340404900238]"
C=C(C)C(C)(C)NO,"[None, 98.5389932879738, 89.3315537309994, 72.2482487150058, None, 57.4892370349939, 64.9327487929988, 109.737518902022, None, 87.7150905470142, None, None, None, None, None, None, None, None, 81.8384687620126, 71.3126327960138]"
CCOC1CCC(O)CC1,"[86.5021156500804, None, 86.3301781840865, None, None, None, 97.0386192690523, None, None, None, 101.082914774079, None, None, 92.9955787820941, None, 94.9283065020655, None, None, None, None, 92.8694494730202, 103.951885922076, None, None, None, None]"
CCCCCC1(O)CC1,"[89.1853441339762, 87.3756081779796, 87.0668737499743, 86.199656311988, 93.5835547150007, 103.385872804007, None, None, None, 100.040622324999, None, None, 97.0386192690166, None, 97.1308630920334, None, 96.5064916370046, None, 95.9505186630172, None, 91.4199036830059, None, None, None, None]"
C[C@H]1CN[C@H](C(N)=O)[C@H]1O,"[None, None, None, None, None, 106.628211806989, None, None, None, None, 99.3647951320291, None, None, None, 92.3134764989971, None, 93.3457288039948, None, 114.743158195047, None, None, None]"
CCO[C@@H]1CC=CCC1,"[86.902466391997, 85.7497323589825, None, None, None, None, None, None, None, 101.231634407024, None, None, 93.3275310430051, None, None, 84.883769938993, None, 107.760865552019, 108.284835567016, 83.428576567993, None, 98.3639182770235, None]"
C=CC[C@H](O)C1CC1,"[None, 100.87771933099, None, None, None, None, None, None, 109.426901947022, None, 105.521285931037, 86.1281202860259, None, None, 105.442219797023, 104.815338306036, None, None, None, None]"
C=CCCC(=C)COC,"[None, 99.9709688260324, 62.8688716920374, 99.7074150459844, None, 94.6446724339969, 73.3991002210252, 85.1084181610322, 109.256847008023, None, 105.612274736022, 84.03161271704, None, 85.8934319200121, None, 110.391383280012, None, 81.5284793160105, None, 95.2527286550311, None, None]"
C=CCCC1(OC)CC1,"[None, 99.3698152040164, 72.9316060159927, 93.9431173720203, 93.1938716260215, 72.5356478369936, None, None, None, 109.561188873039, None, 105.710793649023, 84.6553566630346, None, 95.9668338970117, None, 94.7927645580153, None, None, None, None, None, None]"
C/C=C\C#CCCC,"[104.275053056974, None, 138.471156011993, None, None, None, None, 83.1480800450235, None, None, 107.807301218009, None, 84.4445136389962, None, 98.4781249150205, None, None, None, None]"
CC(C)=CC(=O)NCCO,"[None, None, None, 100.223854953, None, 93.50699861698, 97.2940154319782, 82.153478280002, 98.3614082409942, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)c1ncnn1C,"[91.2849892480255, None, 104.671638744971, None, None, None, None, 103.690842178022, None, 94.1759232110389, None, None, 116.922496952038, 94.0140258890196, None, None]"
COCCn1cncn1,"[85.6311331580322, 87.4352215330074, 82.4986082300224, 100.424657832993, None, None, None, None, None, 95.9498911540188, None, None, 94.2669120160589, None, 94.5756464440285, None, 117.248174123036, 116.328245929004]"
CCn1ncnc1C(N)=O,"[85.9448876580248, 105.103364936987, None, None, None, None, 110.157949932031, 109.440079636024, None, None, 101.794509979994, None, None, 91.7788388310271, None, 116.92939955102, 121.255446597049, None]"
COCn1ccnn1,"[86.9062314460589, 83.6243593759981, None, None, None, None, None, None, 99.2813364350258, None, None, None, None, 120.500553270028, 118.080878566038]"
C=CC/C=N/O,"[None, 85.3311838560048, 86.0509366790068, None, 62.9077772499749, 109.692965763028, None, 106.990912009037, 74.9528125050261, None, 105.129720315027, 82.472880361016]"
C=C(CCCO)COC,"[None, 100.471721007981, 78.6632732220035, 88.5967406919998, 96.8691918389807, 96.7066670079986, 75.520080640985, 84.7883885709841, 110.259606389988, None, 85.5075138849876, None, 98.0476537410016, None, 92.7326525110089, None, 105.413354382989, 80.5878433249955, None, 96.2686657259987, None, None]"
CC/C(C#N)=N/C,"[None, None, None, None, None, 80.2659312080236, 100.856384025009, None, None, 86.4293246060145, None, 83.9255636960224, None, None]"
CC=C=NCC,"[None, None, None, 51.856088741984, 82.6824683670041, 87.556330769987, None, None, None, 88.719104946994, None, 101.161980907986, None, None]"
CC/N=C(\C#N)CC,"[74.3817793150053, 79.8919358440047, None, None, None, None, 80.3129943830118, 101.214064155033, None, None, 78.7398293200243, None, 86.0189337200162, None, None, None, None]"
Cc1[nH]cnc1CCCN,"[111.933800402041, None, None, None, None, 106.859135119013, None, 81.0572200570233, 86.172045916022, None, 86.894308774982, None, None, 90.1435503770181, 114.922625769022, 87.0053778680226, None, 97.4904257490173, None, 88.5070069050123, None, 97.2174593340288, None]"
CONC(=O)C(=O)NOC,"[67.1848785938772, 66.6119628769682, 83.6387920829973, None, 84.0316127170043, None, None, None, None, 98.7536013660027, None, None, 94.9552893890331, None, None, None, None]"
CN(CCO)CCCO,"[76.1475896410058, 78.1229879730122, 78.4630978510096, 93.0438969750078, 77.5387770940247, 81.1155783940186, 85.2226247990292, 95.4936921109935, 92.0844357140403, None, None, 90.3035651720422, None, 91.445631552048, None, 102.646667202019, 89.9163921190566, None, 93.9073493590036, None, 87.9435038230439, None, 104.039109672999]"
CN(O)C=N,"[72.1848703060589, None, 82.3021979130189, None, None, None, None, 73.5220919850356, 104.382357096059, 99.2323907330423]"
COCCOCOCC=O,"[85.1630114438587, 85.9078646269043, 83.8828930838804, 85.895941955863, 89.7356695269422, 90.4296944809021, 77.5004990448717, 80.2025527988982, None, 96.2868634868814, None, None, 95.1115391297812, None, 96.9331977568904, None, 96.6388960357774, None, 82.0078961919059, None, 88.5270871929259]"
COC(=O)OCCO,"[94.0152809070165, 104.228617390948, None, 104.015264331023, 95.9574212619998, 88.1110487260133, 97.336058534979, 99.0485305960072, None, None, 98.1894707750359, None, None, None, 105.523168457997]"
COC(=O)[C@H](O)[C@H](C)N,"[None, 101.334545883014, None, None, None, None, None, None, 98.646297327024, None, None, None, 106.271159186035, None, 100.819988503029, None, None, 99.3076918130306, None]"
CC#C[C@H](O)CCCCC,"[126.32634682598, None, None, None, None, 89.7664174679716, 87.1741777889888, 87.5990013819863, 89.2493500519929, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCc2ccoc2C1,"[81.4048600430016, None, None, None, None, None, None, None, None, None, None, 91.7035377510032, None, None, 91.3282873689875, None, 89.4633306209877, None, 117.961651856018, 117.856857852997, 78.6450754610138, None]"
C=CCNc1ccncc1,"[None, None, 67.7690894730073, 104.672893763004, None, None, None, None, None, None, 109.85737312104, None, 107.444601016033, 76.8974628960387, None, 95.061338410015, 112.820470619014, 105.50622571504, None, None]"
CNC(=O)N(O)C(C)=O,"[None, 103.304924142997, None, 79.5587285649899, 76.9269558189999, 84.1458193550013, 92.3693247999988, None, 93.2767028139907, None, None, 110.015505388998, 83.8904231920041, 96.8955472169854, None, None]"
CNC(=O)NOC(C)=O,"[None, None, None, 80.8338268529452, None, 64.7764990520009, 96.093590714977, None, None, None, None, None, 94.2543618360192, 97.76966725399, None, None]"
Cc1ccnnc1C#N,"[107.282076185015, None, None, None, None, None, None, None, None, 90.9680972030052, None, None, 111.968940906024, 108.695226453014]"
CCN1CC(C(=O)O)C1,"[83.5208203910098, 85.6650186439824, None, None, 96.3527519320004, None, 111.332019270991, None, None, 100.268408092031, None, None, 91.3784880890392, None, None, None, 93.0489170469951, 111.254208154974, None, None]"
CNCCn1ccnc1,"[82.3128655660277, 83.2334212690577, 75.692645616013, 83.3501379430484, None, None, None, None, None, 92.1641293570531, None, None, 92.6692741020262, 90.3205079149994, None, 91.7512284350255, None, 118.575355658038, 115.347449362019, 115.287208498029]"
CCn1[nH]ccc1=O,"[83.8402224719525, 69.0724256659627, None, None, None, None, None, None, 100.582162591987, None, None, 91.1701551010301, None, 71.0992797360175, 114.646521809005, 119.717422038008]"
C#C[C@H](O)/C=C/C=C/C,"[None, None, None, None, None, 117.071844093982, None, 102.664864962973, 131.379049293993, None, 106.249823880017, 109.756971681009, None, 108.202631888009, 107.024169986024, 81.8139959110031, None, None]"
N[C@H](O)C1CC1,"[None, None, None, None, None, None, 100.544512052011, None, None, None, 106.059688653034, None, None, None, None]"
ONC1(O)CCCCC1,"[66.8472787519805, 74.0404144189754, 99.519162345996, None, None, None, None, None, None, None, 84.4112556620089, None, None, None, None, None, 97.6228301480041, None, None, None, None, None]"
CC(C)(C)[C@](C)(O)NO,"[84.1646446249538, None, None, None, None, None, None, 65.809378865997, 99.8090715040131, None, None, None, None, None, None, None, None, 100.073880302022, None, None, 106.371560625995, 83.0840741270067, 73.2033174130201]"
CC(C)[C@](C)(O)NO,"[87.5644883869664, None, None, None, None, None, 66.9646229350052, None, None, None, 94.8567704759964, None, None, None, 100.86203160603, None, None, 106.416741274024, 84.1357792110267, 73.793175873029]"
C=C(C)COC/C=C/C,"[None, 100.574632484006, 94.1859633549779, 73.4530659949959, 71.0635117229651, 97.1396482180112, None, 101.806432650964, 110.366282920004, None, 88.7906409730096, None, None, 81.5410294960145, None, 81.0559650390264, None, 108.265382788029, 106.463176940014, 86.9645897830185, None, None]"
C=CN(C)c1ccncc1,"[None, 94.1696481210191, 71.6759605070239, None, None, None, None, None, None, None, 110.579635980036, None, 104.504093842037, 91.4519066420321, None, None, 110.754083482059, 105.884613642048, None, None]"
COC(=O)CCON,"[93.7554921809947, 101.086679828033, None, 94.4840301300101, None, 57.4973946520089, 57.8406420750341, 98.2930097600598, None, None, 93.7799650320399, None, 95.3110869920265, None, 84.2380631780181, None]"
C=CC[C@H](O)C(C)=O,"[None, 101.062834486022, None, None, None, 88.9914438530377, None, 109.034708822013, None, 107.410715530011, 85.9831657070352, None, None, 106.402936076023, 96.078530499015, None, None]"
CC(C)(N)N,"[82.1522232620052, None, 83.4655995990065, None, 100.543884543013, None, None, None, None, None, 99.3967980910018, None, None, None]"
CN[C@H](C)[C@@H]1CCNC1,"[80.9831739949962, None, None, None, None, None, None, None, None, 90.1950061149952, None, None, 92.2457055269898, None, 99.5009645850063, None, None, None, 96.3508694050052, None, 89.1991493320126, None, 91.2649089600049, 88.7002796769881, None]"
Cn1nnc(CN)n1,"[None, None, None, None, 105.203766376983, 78.8672136470237, None, None, 94.7871169769939, None, None, 79.8894258080111, None, 100.036857271009, None]"
CC(C)(C#N)CCO,"[77.9479129620262, None, None, None, 77.2538880080306, 86.7951623530183, 94.2217313679589, None, None, None, None, None, None, 99.0786510280381, None, 91.6037638200411, None, 103.427288398009]"
C#CC1=C(C#C)CCC1,"[None, 142.649110934003, None, None, None, None, None, None, None, 125.607849021046, None, 81.4274503670159, None, 95.4604341340061, None, None, None]"
CC[C@H](C)C(=O)CO,"[90.5853167129729, None, None, None, None, 82.7458467760046, 91.7788388309914, 100.542002016018, None, None, 97.4534027180038, None, None, 100.44222808502, None, None, 78.3746190820189, None, 106.813326962021]"
CC[C@H](C)CC(=O)CO,"[89.1238482520244, None, None, None, 87.2325361259841, None, 82.7383166679879, 91.7644061239922, 99.2468234400059, None, None, 97.0423843230071, None, None, 100.004854312018, None, None, 89.171538936011, None, 78.6011498310177, None, 105.734638990998]"
C[C@@H]1NC(C)(C)NC1=O,"[None, None, None, None, None, None, None, None, None, 101.086052318999, None, None, None, 93.3312960970312, None, None, None, None, None, None, 108.214554559015]"
C=CCC(=O)N1CCCC1,"[None, 95.8896502899925, 72.1302770229827, None, 92.4032102860202, None, None, None, None, None, 109.012746007033, None, 105.652435312027, 81.2442177390148, None, 89.7607698869858, None, 97.6422829270263, None, None, None, None, None]"
C=CC(=O)NCCCOC,"[None, 99.2725513090123, None, None, None, 84.1069137969925, None, 87.0066328860194, 85.5263391549758, 110.509982480998, None, 109.487142811048, 108.890381751985, 89.5116488140441, None, 99.5687355570136, None, 94.1376451620286, None, 96.0647253010142, None, None]"
CC(=O)C(=O)NCC(N)=O,"[91.4506516240353, None, 82.9604548539978, None, None, None, 79.5461783849859, None, None, 93.2139519140065, None, None, 115.945465439043, None, None, 122.760840688029, None]"
Cc1cn2c(n1)CCC2,"[108.291738165963, None, None, None, None, None, None, None, None, None, 89.9684753659965, None, None, 119.15956653699, 87.700657840015, None, 96.3489868780099, None, None, None]"
CCNCC(C)(C)N,"[82.5644966750701, 81.7700702810783, 84.6992822931021, 74.0937526841261, 81.8033282580657, None, 88.2917713181277, 100.424030324101, None, None, 90.3838863241247, None, 92.2626482700184, 90.2979175910208, None, None, None, None, None, None, None, 98.9274213590989, None]"
CC[C@H](C)C(=O)C=O,"[90.0845645309887, None, None, None, None, 72.2338160080423, None, 100.119060950015, None, None, 97.7533520200312, None, None, 100.498076386021, None, None, 85.0550798960242]"
C=CCOc1cnccn1,"[None, None, 63.7862898500041, 105.130975332988, None, None, None, None, None, None, 109.893141133986, None, 107.440208452901, 81.8792568470167, None, 107.159084421004, 108.850221176015, 107.234385500957]"
C[C@H](O)C(=O)/C=C\C=O,"[None, None, None, None, 93.3425912590027, None, 91.4004509040194, None, 103.536474964019, None, None, None, 105.948619560029, 103.222720464027, 104.760117514033, 55.0501095520169]"
C#CCC(C)(C)CO,"[None, 124.466410150003, 76.9012279499936, 87.5669984229601, None, 84.3817627389763, 95.9913067479856, 130.559522539993, 87.0718938219973, None, None, None, None, None, None, None, 93.7015264070239, None, 101.731131571012]"
COC(=O)CC1OCCO1,"[93.4411101721463, 101.003848640029, None, 94.9232864301138, 82.167910987144, None, None, None, None, None, 98.3902736551353, None, None, 96.0672353371506, None, 91.2586338700207, None, None, None, None]"
C[C@@H]1CNC[C@@H]1CN,"[None, None, None, None, None, None, 86.4023417190113, None, 99.2857289980147, None, None, None, 88.4135080640344, None, 90.3989465400154, 88.248473197023, None, None, 90.2677971590255, None, 97.4609328260205, None]"
CCC(OC)=C(C#N)C#N,"[78.4267023289944, 102.593956445973, 103.700882321996, 64.8147771009756, None, None, None, None, None, 100.144788818986, None, None, 83.8734804490112, None, 97.2764451799869, None, None]"
CC(=O)C1CC(C)(O)C1,"[85.0933579450345, None, 83.6670299879974, None, None, 87.4960899060321, None, None, None, 92.7207298400389, None, None, 88.5634827150124, None, None, 100.17992932304, None, None, 103.517022185033, None, None]"
CC(=O)[C@@H]1C=C(C)C1,"[None, None, None, None, None, None, None, None, 95.147307143012, None, None, None, 110.562693237008, 87.1591175730268, None, None, 91.2580063610223, None]"
C#CCOCC=C(C)C,"[None, 120.491140634981, 74.5047710789802, 72.3492776640005, 98.63939472797, None, 99.0184101640119, None, 133.635571658003, 83.7812366259944, None, None, None, 107.422638201017, 87.713208020019, None, None, None, None, None]"
CO[C@H](OO)C(C)=O,"[None, None, None, 41.4551270670266, None, None, None, None, None, None, None, None, None, None, None]"
CN1C[C@H](O)C[C@@H]1CO,"[82.3467510519778, None, None, None, None, None, None, 98.3852535829696, None, 90.8858935239987, None, None, 90.834437785986, None, None, 107.361142318994, 97.2833477790051, None, None, 93.920527048006, None, 101.396041765001]"
CN(C)C(=O)CCNN,"[90.2533644519906, None, None, None, 84.1916275120283, 78.9054916959984, 67.3982316540162, 66.6558885070356, 91.0559484630331, None, None, None, None, None, 93.357651475036, None, 91.1017566200244, None, 79.9710019780191, 79.9314689110119, None]"
C=C(C)C[C@H](O)/C=C/C,"[None, 98.7335210779821, 98.4718498250007, None, None, None, None, 101.586176991985, 111.242285484004, None, 88.4461385320233, None, None, 87.6824600790252, None, None, 104.801533108, 109.403684114009, 106.281826839008, 86.9489020580225, None, None]"
COC(=O)[C@]1(C)C[C@@H]1C=O,"[92.4603136050187, 99.7325154060281, None, None, None, None, None, None, None, None, 98.7391686590392, None, None, 98.4417293930767, None, None, 109.941459327078, None, None, 88.1110487260133]"
COC(=O)[C@]1(C)C[C@H]1CO,"[92.6623715030079, 100.481133643029, None, None, None, None, None, None, 91.8528848930185, None, 98.1750380680367, None, None, 98.466202244015, None, None, 108.631848043996, None, None, 91.6752998460388, None, 103.006857368037]"
C#CCOC(=O)OCC,"[None, 120.362501289985, 79.2506216459474, 102.875080477977, None, 103.889135021985, 95.3449724779766, 91.0390057200402, 132.109469770004, 86.2981752250246, None, 96.6809391390279, None, 101.678420815038, None, None]"
C=C(COC)OC(C)=O,"[None, 97.8637936039664, 73.0213398030158, 84.2142178359713, 103.466193955983, 74.1841139799693, 95.8927878350203, None, 113.241529158021, None, 82.4339748030073, None, 95.857647331002, None, None, 97.3467261880234, None, None]"
CCC[C@]1(CO)CCO1,"[88.59046560198, 88.2032925489587, None, None, 98.020043345, None, None, None, None, 100.27656570901, None, None, 96.719844697001, None, 98.1668804509859, None, 92.588952950015, None, 106.022665621984, 101.584921973988, None, 94.9289340109926, None]"
C=CC(=C)C/C=C/C(=C)C,"[None, 111.301898839032, None, None, 89.2173470930024, None, 112.016004081012, None, None, 108.545251802, None, 99.9966966950032, 110.880212791026, None, 76.5096623340191, None, 105.942344470044, 107.686819490027, 110.971829105009, None, 90.958684568029, None, None]"
C=CCCCC(=O)C(=O)O,"[None, 99.8737049309926, 75.0921195029954, 81.9652255800136, None, None, 83.2007908009974, None, 107.398792859006, 109.542363603015, None, 105.865160863025, 84.8134889310277, None, 98.0426336690499, None, 86.9407444409361, None, None]"
COCCCC(=O)C(=O)O,"[87.6768124980038, 89.3503790009875, 89.5311015929593, 85.6945115670149, None, None, 85.9932058509742, None, 113.632467264962, 96.5027265829785, None, None, 94.0949745499936, None, 101.120565314019, None, None, None, None]"
COCC[C@H](C)CC(N)=O,"[84.1972750930141, 85.4949637050193, 86.4243045340272, None, None, None, 88.1926248959856, 100.816223449039, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@]1(C)C[C@@H]1C(N)=O,"[87.4120037000304, None, None, None, None, None, 97.3975544170378, None, None, 99.5643429940246, None, None, 96.7662803630265, None, 98.0482812500357, None, None, 105.538856183029, None, None, 109.450747289033, None]"
COCC[C@H](C)CC#N,"[86.747471668996, 86.2065589110062, 87.7000303309809, None, None, None, None, None, 95.4861620030125, None, None, 93.1424158880087, None, 99.2261156430225, None, None, 101.057186905001, None, None, 92.7232398759969, None]"
CC(=O)OCCOCC#N,"[95.6411567260135, None, 102.203018338997, 94.1025046579746, 88.0878308930362, 88.6701592449928, 76.5686481800128, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@H](C=O)C(C)C,"[83.9613317089677, None, None, None, None, 87.8813804319867, None, 95.6085262580246, None, None, None, 87.0116529580067, 93.4950759460101, None, None, None, None, None, None]"
CN(C)n1cccc1C=O,"[68.6099515329889, None, 59.0554994989988, None, None, None, None, 106.324497451007, None, None, 93.6688959390349, None, None, None, None, None, 117.181658169025, 117.364890797026, 118.500054578014, 89.4859209450377]"
CN(C)c1cccn1C,"[61.0748234609656, None, None, None, None, None, None, 62.3053686099977, None, 92.0913383130229, None, None, None, None, None, 117.273274483044, 117.103219544045, 117.721943418017, 92.4414883350306, None, None]"
COC(=O)CCCON,"[93.9280571560227, 101.070992103002, None, 94.6045118580269, 86.6106747070204, None, 58.2786433569983, 58.0019118880193, 98.1537027620192, None, None, 92.7602629070105, None, 99.0002124030221, None, 94.9935674380434, None, 82.2833726430308, None]"
C[C@](O)(CN)CO,"[None, None, None, 90.0343638110084, None, 97.3266458999671, 100.966198100017, None, None, 106.428663944994, 90.6574802480047, None, 98.2478291119956, None, 92.7295149660168, None, 103.725982682004]"
CCC/C(=C\CO)OC,"[88.945635695975, 78.0056437899517, 99.8096990129759, None, 104.315213632979, 80.2878940229681, 98.705283172982, 63.6344326719594, 100.019287018982, None, None, 96.418012868014, None, 88.0131573220107, None, 113.943711728996, 81.7242621240156, None, 103.397167966014, 96.9714758060078, None, None]"
Cc1cccn(C)c1=N,"[105.85700324601, None, None, None, None, 68.978299316022, None, None, None, 86.4161469170121, None, None, 109.86929579201, 115.005456957027, 113.762361628026, None, None, None, 97.5067409830475]"
CON(CN(C)C)OC,"[51.7939653509981, 44.2582097700121, 56.521618157047, 80.5941184149797, 80.0532056569899, None, None, None, 96.8930371810275, None, None, 92.2425679820334, None, 90.1209600530395, None, None, None, None, None, None, None, None]"
CCCNC(=O)C(C)C,"[90.3794937609932, 82.2852551699904, 97.7489594570066, 98.84961024301, None, 85.7371821790142, 82.307845493969, None, 99.6346240020256, None, None, 97.4126146329998, None, 92.2074274780151, None, 107.127708971012, 89.503491197029, None, None, None, None, None, None]"
CC1(C)C=C1C(=O)O,"[None, None, None, None, 100.449758193036, None, None, None, None, None, None, None, None, None, 106.462549431015, 111.234755376023]"
N#C/C=C/NCCC#N,"[None, None, None, None, 76.2379509370274, 72.8167718689973, None, None, 107.764003097011, 105.122190207011, None, 91.754993489016, None, 92.8895297610051, None]"
CC(C)(O)CCCN,"[83.2773468990181, None, 100.179929323004, 87.084444002037, 91.8353146410272, 83.392808555012, 90.1686507370261, None, None, None, None, None, None, 107.89389746004, 96.9689657700141, None, 95.4378438100275, None, 91.5930961670324, None, 99.9239056510443, None]"
COCOCC#CCCO,"[84.6308838120251, 89.5417692460037, 89.5311015929949, 71.6897657050248, 121.367770707979, None, 126.840904206001, 77.2996961649863, 98.6055092419843, 96.1601066690231, None, None, 95.9454985910299, None, 84.6691618609998, None, 89.9251772449988, None, 94.349115694994, None, None]"
COc1cc(=O)occ1C,"[71.3245554669837, 106.172012764, None, None, None, None, None, None, 109.481495229955, None, 98.560328594027, None, None, 114.790221370035, 110.711412870024, 89.9873006360203, None, None]"
COc1ccoc(=O)c1C,"[64.3516754589677, 101.870438569016, None, None, None, None, None, None, 104.586297520973, None, 96.9256676490521, None, None, 114.158319807025, 110.244546174026, 85.5621071680282, None, None]"
C=C(C)C(=N)OCC,"[None, None, 107.427030764006, None, None, None, 89.8015579719898, 110.181795274042, None, 88.3796225780129, None, None, None, 97.6736583770184, None, 101.306307978014, None, None]"
O=CCOCCOCCO,"[None, 79.0353860589914, 76.664029547986, 85.8545263620389, 83.2622866830205, 86.275584901046, 87.893303103028, 85.4780209619908, 97.3059381030194, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)OC(=O)CC=O,"[89.2317797999659, None, 96.5554373389881, None, None, 83.8923057189993, 78.4530577069992, None, None, None, None, 97.3743365840251, None, None, None, 89.6540933570055, None, None]"
COC(=O)[C@](C)(OC)OO,"[None, None, None, None, None, None, None, None, 41.8711655340106, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C1=CC(=O)CC1,"[95.2188431690097, None, None, 105.929794290005, None, None, None, None, None, None, None, None, None, 116.022021537028, 90.5664914430204, None, 83.5283504990265, None]"
C=CCCn1ccnc1,"[None, 99.7431830590012, 69.66291163497, 83.7592738109785, None, None, None, None, None, 108.845201103992, None, 106.207780777016, 85.1542263180235, None, 92.5042392350148, None, 118.602966054004, 115.351841925008, 115.376942285016]"
CO[C@@H]1CC=C(C)CC1,"[None, None, None, None, None, 101.184571232, None, None, None, 94.8090797920098, None, None, None, 84.5675054030424, None, 108.095327849031, 88.2058025850237, None, None, 85.089592891044, None, 98.3651732950203, None]"
C=CCCCOCC=C,"[None, 99.1338718199701, 75.4610947949556, 86.1820860599967, 85.606660306987, 72.3681029339886, 95.6041336949643, None, 109.587544251008, None, 105.912851547012, 83.9130135160184, None, 98.6011166789954, None, 93.1668887390183, None, 79.4005962969968, None, 107.067468107022, 109.673512984005, None]"
C=CC[C@H](CC)CN,"[None, None, None, None, 88.3595422900279, None, 85.9574378380288, 109.378583754037, None, 104.92452487201, 83.3877884830247, None, None, 96.0421349770356, None, 98.7454437490233, None, None, 89.3215135870247, None, 97.48540567703, None]"
C=CC[C@H](CN)CO,"[None, 98.1405250729811, None, None, 89.4074823200217, None, 97.9528998819911, 109.049141529012, None, 104.97723562802, 83.5697660929932, None, None, 90.5401360650156, None, 98.8163522660226, None, 90.5589613350037, None, 104.586925030007]"
COC(=O)c1cnn(O)c1,"[94.4721074589688, 101.308818013972, None, 116.050886950991, None, None, None, 76.2850141120155, None, None, None, None, None, None, 80.6455741529925, 121.264859232025]"
O=CNc1cnoc1,"[None, None, None, None, None, None, None, None, None, 95.2633963080042, None, None]"
C=CCCCC/C=C/C=O,"[None, 99.2851014890163, 74.2788678390155, 88.7209874740071, 71.7631842580177, 101.815217776978, None, 98.4040788530291, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(OO)[C@]1(C)CO1,"[None, None, 72.8337146119901, 47.0236419329857, None, None, None, None, None, None, None, None, None, None, None, None, 99.0786510280025, None, None, 103.877212351015, None]"
C#CCCCC(=O)OCC,"[None, 125.68503262803, 79.3886736260269, 87.2839918639969, 94.415004140006, None, 101.488285588018, 95.4497664809974, 90.185593480019, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](O)C1(CO)CC1,"[88.068378114014, None, None, None, None, 96.161989196054, 95.8030540480328, None, None, None, None, None, None, 95.4177635220425, None, None, None, None, 105.427159581025, 90.8965611770788, None, 104.128843460057, None, None, None, None]"
CCOC(=O)C[C@H](O)CO,"[90.1874760070142, 93.2277571120429, 101.284345163034, None, 94.0209284880379, None, None, None, 95.4252936300592, 101.476990425904, None, None, 96.1262211830016, None, 92.171031956, None, None, 104.831653539995, 90.6581077570388, None, 102.985522062019]"
C=C/C=C/CCN,"[None, 115.071972911001, None, None, 62.2664630519889, 86.9953377240122, 110.173637657027, None, 107.059937999005, 108.089680268009, 106.953261469025, 78.6984137260218, None, 89.1658913550253, None, 98.0451437050079, None]"
COC(=O)C1=CCCCN1,"[77.7991933289736, 101.320113176015, None, 106.653939676031, None, None, None, None, None, None, 98.147427672035, None, None, 112.760229755024, 74.6045450100493, None, 98.4436119200363, None, 87.9121283730161, None, 87.7427009430515]"
COC(=O)C1=NCCCC1,"[91.9162633019655, None, None, 92.4734912940211, None, None, None, None, None, None, 97.8010427040178, None, None, 79.7369411210394, None, 98.1913533020311, None, 97.0411293050459, None, 86.0823121290346, None]"
C#C[C@](C)(O)CC(C)=O,"[None, None, None, None, None, 84.0893435449655, 84.7846235169936, None, 131.505806111994, 99.883745075003, None, None, 106.347087774986, 90.7635292689866, None, 92.3429694219939, None, None]"
CN[C@H](C(=O)O)C(C)(C)O,"[85.5043763399956, None, None, None, 110.717060450975, None, 86.2718198469841, None, 97.024186561946, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OC[C@@H]1N=C[C@H](O)[C@@H]1O,"[99.9301807410284, None, None, None, None, None, None, None, None, 105.091442266017, 94.6271021820412, None, None, 105.737776536026, None, 106.939456271024, None, 107.579515451013]"
COCCN=C(N)N,"[83.7718239909825, 87.7803514830278, 76.8020815279585, 84.7030473469856, None, 100.22008989901, None, 95.5564430110134, None, None, 94.8492403680154, None, 88.043277754006, None, 100.073252793024, None, None, None]"
CCCCC/C(N)=N/O,"[88.6187035070157, 88.1737996259618, 87.9554264939781, None, 102.565091031975, 106.583658667995, None, 68.1437123459889, 101.175786105987, None, None, 96.1789319390112, None, 97.8951690539942, None, 96.0540576479698, None, 89.6691535729674, None, 89.1175731619689, None, 85.9166497529891]"
CN(C)C[C@H](O)C(=O)O,"[None, None, 84.617706122987, None, None, None, None, 112.644140589996, 93.474368148991, None, None, None, None, None, 92.5971105669944, None, None, 110.066333618012, None]"
C[C@H](C(=O)O)N(C)C=O,"[None, None, None, 110.248311228017, None, 97.4000644530314, 94.5863140970015, None, 100.626715731018, None, None, None, None, 93.1198255640301, None, None, 93.9964556370283]"
CCC[C@H](O)C(=O)OC,"[89.9358448980075, 89.7814776839692, None, None, None, None, 103.329396994007, None, 100.189969467015, None, None, 97.7621371460091, None, 98.9958198399976, None, None, 109.032826295018, 98.7492088030138, None, None]"
C[C@H](C#N)CC(=O)O,"[None, None, None, None, 95.1127941480278, None, 111.295623749012, 102.280201946052, None, None, None, 93.6444230880254, None, None]"
C=C[C@@H]1CCC1(C)C,"[None, None, None, None, None, None, None, None, 109.528558405015, None, 105.203766377019, None, 99.0083700200015, None, 99.7689109280075, None, None, None, None, None, None, None]"
CN(C)C1=NC12CCCC2,"[82.4816654870295, None, 90.4102417019869, None, None, None, None, None, None, None, None, 92.1672669020452, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](CC(C)=O)OC,"[88.2315304539588, 87.1948855859721, None, None, 83.2396963590062, 85.1786991689618, None, None, 85.6392907750116, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)N1O[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.043132360993, None, None]"
C/C=C(\OCC)C(=O)O,"[105.993800207986, None, None, 63.5597591009696, 89.3252786409796, 102.455276957002, None, 110.656192077986, 83.2855045159975, None, None, 109.387996389013, 94.6747928660278, None, 101.54413388902, None, None, 107.455268669006]"
COn1ccnn1,"[65.4811916590052, None, None, None, None, None, None, 99.3616575870013, None, None, 121.368398217013, 117.701235620998]"
CCCn1cnnn1,"[91.252986289035, 85.9436326399923, 104.236775007999, None, None, None, None, None, 101.099230008037, None, None, None, None, 93.8163605540193, None, 119.611373017026]"
CCO/C(=N/O)[C@H](C)O,"[None, None, 101.28999274402, None, 63.6419627799761, None, None, None, 101.478245444008, None, None, 96.5278269430221, None, 89.8643088720098, None, 101.738034169994, None, None, 109.490907865003]"
CC(=O)OC(=O)C(C)=O,"[None, None, 95.6819448109819, None, None, None, None, None, 96.7606327820051, None, None, None, None, None]"
CC(CN)(CN)[C@H](N)O,"[None, 80.7748410070228, None, None, None, None, None, None, 99.6057585880271, None, None, None, None, None, None, None, None, None, None, None, 105.353741028032, None, 107.425775746009]"
CC(C)N(C)CC(=O)O,"[83.3407253080008, None, 77.6329034440011, 78.7053163250044, 74.8442534479791, 85.6543509910093, None, 110.316709708987, None, None, None, 93.8979367240274, None, None, None, 92.5895804590134, None, None, 88.9531658039916, None, None]"
CC1=NN=CC1(C)C,"[105.857630755009, None, None, None, None, None, None, None, 87.9372287330241, None, None, 109.393643970034, None, None, None, None, None, None]"
C[C@@H]1CN(C)CCN1N,"[None, None, None, None, None, None, None, 67.3335982270367, None, 103.353869845017, None, None, None, 95.0261979060324, None, 91.9934469090203, None, None, 91.7650336330263, None, 92.457803569025, None, 83.205183364022, None]"
COCOCCC=O,"[86.0766645479775, 90.9718622569957, 91.357152782986, 85.6204655050235, 80.4692441240096, 85.1648939709966, None, 96.7148246250494, None, None, 97.0612095930309, None, 95.2163331330517, None, 90.5206832860291, None, 89.7657899590088]"
CC[C@@H]1OO[C@H]1C(C)C,"[89.4030897569614, None, None, None, None, None, 87.9585640389702, None, None, 99.6791771410201, None, None, 96.7832231060194, None, None, None, 94.2531068180224, None, None, None, None, None, None]"
CC[C@@H]1OO[C@H]1C,"[89.445132859998, None, None, None, None, None, None, 99.9998342399952, None, None, 96.9557880810117, None, None, None, 100.087057991025, None, None]"
CCc1coc(C)c1,"[78.9538098889834, 107.742667790958, None, None, None, 111.879207118965, None, None, 100.170516688028, None, None, 87.6272392869863, None, 117.86313294291, 86.8284203300056, None, None, 117.822344858013]"
COC(=N)C1CCCC1,"[80.9342282929771, 98.6280995659986, None, 96.498961528988, None, None, None, None, None, 97.9296820490141, None, None, 96.912489960014, 85.7898929350238, None, None, None, None, None, None, None, None]"
CCC1=NCCN1C,"[82.1170827580226, 102.769031456959, None, None, None, None, None, None, 99.8806075300109, None, None, None, None, 84.2556334300094, None, None, None, None, None, None]"
CCCC1=NCCN1C,"[89.166518863988, 80.5727831089979, 103.198247612981, None, None, None, None, 75.3701059900069, None, 100.671268870012, None, None, 96.3684396569965, None, 89.8021854810239, None, 83.8992083180176, None, 89.6402881590046, None, 89.8950568130035, None, None]"
CC=C1N(C)CCN1C,"[99.3177319569696, None, None, None, None, None, None, None, None, 83.2936621330126, None, None, 108.224594703025, 92.097613403007, None, None, 91.5855660590157, None, None, None, None, None, None]"
CN1CCN(C)C1=C1CC1,"[68.7260406980168, None, None, None, None, None, None, None, None, None, None, 90.8099649350121, None, None, None, None, None, None, None, None, None, 93.030719286041, None, None, None]"
C[C@@H]1CCC(C)(C)[C@@H]1O,"[None, None, None, None, 84.3265419469731, None, None, None, None, 99.0924562260389, None, None, None, 95.1548372510286, None, 95.796778958013, None, None, None, None, None, None, None, None, 102.42390150701]"
CNC(=O)C(C)(C)C(=O)O,"[101.482010497891, 101.23288942495, None, 75.9292165089864, 76.1281368619836, None, 84.6572391899942, None, 110.91660831297, 92.5751477519785, None, None, None, None, None, None, None, None, None, 111.338294360976]"
CCCC(=O)OCOC,"[89.5637320610196, 84.919537951974, 93.4467577529894, None, 97.7715497809853, 93.7805925410026, 88.4197831539828, 83.7147206720196, None, None, None, 97.70126877302, None, 92.376227399017, None, 96.0992382959984, None, 96.859151695006, None, None]"
CC1(C)C[C@]1(C)N,"[96.0000918739991, None, None, None, None, None, None, None, None, None, None, None, None, 107.836794141006, None, 97.3153507379956, None, None, 94.6948731540128, None]"
C=C/C=C/CCCC(=C)C,"[None, 115.088288145032, None, None, 69.0968985170079, 76.6997975610027, 96.5504172670008, None, 98.5546810130412, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO[C@H]1C=CC(=O)CO1,"[88.6450588849491, 88.9732460919766, None, None, None, None, None, None, None, None, None, None, None, 94.5561936650419, None, None, 109.384858844021, 111.639498681035, 83.0953692890139, None]"
C#CC1=C(CC)C(=O)OC1,"[None, 143.023106298022, None, 112.587664779996, 75.2483692440646, None, None, None, None, None, 131.193934139032, 83.095996798048, None, 101.05342185101, None, None, 80.1040338860399, None]"
COC(=O)N1C[C@@H]1C,"[92.5851878959888, 100.913487344007, None, 91.4487690970044, None, None, None, None, 98.1944908470232, None, None, 104.497818752018, None, None, 99.2932591060313, None, None]"
COc1cncc(O)c1,"[68.8025967960019, 102.342325337002, None, None, None, None, 112.863141231014, None, None, 97.1678861230113, None, None, 107.316589180035, 105.902811403002, 89.7990479359962, 113.89602104501]"
CON=C1CCNCC1,"[64.1552651420356, 53.3332449280355, None, None, None, None, None, None, None, 96.2335252220518, None, None, 84.959698528051, None, 91.0979915659983, None, 95.0349830320459, None, None, None, None]"
CC(C)C(C)(C)NO,"[86.387281502978, None, 79.1389250440154, 83.8483800890389, None, 69.3529221890035, 64.4771772590075, None, None, None, 94.6522025420135, None, None, None, None, None, None, None, None, None, 80.9210506040104, 70.7365795340415]"
O=C(O)C[C@@H]1CO1,"[None, 112.190451583, 92.0273323950418, None, None, None, None, 112.836785853009, None, None, None, None, None]"
Cc1ccc(N)c(C=O)c1,"[103.883487440999, None, None, None, 111.49015153902, None, 105.023671293974, None, None, None, 88.9023375750486, None, None, 110.326749853033, None, 97.3197433010202, None, 90.6976408240103, 111.159454296035]"
C/C=C/C(=O)N(C)OC,"[103.78245849204, None, 99.7783235630194, None, 73.5001291700198, 75.5119230240056, None, None, 85.0682575850266, None, None, 108.302405819043, None, 91.8836328340479, None, None, 96.8867620910433, None, None]"
CCCC(=O)N(C)OC,"[89.4300726440003, 84.7582681389888, 87.5575857880195, None, 75.2722145860044, 75.1479678040327, 59.9879778730344, 53.9682840360017, 100.076390338052, None, None, 97.6931111559336, None, 92.4540385150346, None, 93.1097854200198, None, None, 96.7505926380304, None, None]"
CCCCC[C@]1(C)NO1,"[88.8985725210225, 87.8117269329842, 87.6027664360124, 86.2316592709785, None, None, None, None, None, 100.15545647203, None, None, 97.0863099530389, None, 97.4163796870259, None, 96.3659296210385, None, 96.6081480950333, None, 98.5848014450365, None, None, 79.2719569520362]"
CCC[C@]1(C)NO1,"[89.0177992310068, 86.0383864990028, None, None, None, None, None, 100.370064550024, None, None, 96.271175762028, None, 96.8321688080385, None, 98.5609561030254, None, None, 79.2738394790315]"
CCC[C@@H]1CCCC(C)=N1,"[88.6751793170158, 88.436098388013, None, None, None, None, None, 92.7295149660524, None, None, 99.9276707050347, None, None, 96.7901257050376, None, 98.5044802930253, None, None, 97.7502144750392, None, 96.8673093120211, None, 87.472244564021, None, 92.1597367940285, None, None]"
NCC[C@@H]1CC(=O)N1,"[86.1456905380172, 81.1074207770035, None, None, None, None, None, None, 96.7618878000019, None, 89.8517586920058, None, 97.0574445390047, None, None, 100.161104053016, None, 107.406322967022]"
CCOC(=O)[C@H](C)CC#N,"[90.7497240710215, 94.7118158970057, 100.664993780028, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)c1c[nH]cc1C,"[85.0582174410163, 82.7947924779524, None, None, None, None, None, None, 108.962545287017, None, 100.345591699014, None, None, 90.319880406001, None, 117.234368924999, 95.6869648829692, 118.454873929985, 90.7057984409897, None, None]"
C/C=C/C[C@H](O)C(=O)O,"[101.973977554005, None, 103.623071206015, None, None, None, None, 112.342308761009, 87.4314564790169, None, None, 106.323869942009, 107.299018928008, 87.5469181350108, None, None, 106.914355911016, None]"
COc1ccncc1OC,"[67.4992606029752, 102.117677114892, None, None, None, None, None, 100.995063514015, 65.0551130480109, None, 97.2344020770217, None, None, 111.697857018031, 106.275551749024, 104.684816433902, 96.737414949028, None, None]"
CCCN1CCN(C)C1=O,"[90.083937022026, 82.4051093890088, 91.5585831720125, None, None, None, 90.8771083980209, None, None, None, 99.4802567880229, None, None, 97.5036034380197, None, 92.5851878960245, None, 90.1586105930514, None, 90.6449300680364, None, 92.837446513994, None, None]"
C=C[C@H](C)[C@H](O)C(=O)O,"[None, None, None, None, None, None, None, 111.898032389025, 107.724470030039, None, 107.165987020023, None, 100.400812491017, None, None, None, 105.516893368013, None]"
C[C@H](O)N1CCNC1=O,"[None, None, None, None, None, None, None, None, None, 101.697873594024, None, None, None, None, 90.0701318240252, None, 90.2119488580238, None, 102.457159483998]"
CCCn1c(C)coc1=O,"[90.1636306650388, 82.7935374599912, 74.3905644410188, None, 111.728604959024, None, None, None, None, None, 100.118433441052, None, None, 96.8026758850416, None, 93.7153316050604, None, 86.2165990550522, None, None, 119.611373017026]"
CN(C)C1=NCCC(=O)N1,"[78.5779319980407, None, 97.2463247479916, None, None, None, None, None, None, None, 90.436597080063, None, None, None, None, None, 85.3355764190294, None, 92.9083550310289, None, 102.881983077066]"
CC[C@H](O)CCC=O,"[90.2213614929644, None, None, None, 84.5687604209679, 85.1379110839577, None, 100.013011928998, None, None, 97.8487333880044, None, None, 106.168875219008, 97.64479296302, None, 89.0152891950131, None, 89.6879788429912]"
CCCCC[C@@H]1CC(=O)N1,"[89.3428488930065, 87.3272899849946, 87.6786950249991, 88.0602204969632, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC[C@H](N)CC(=O)O,"[88.3670723980089, None, None, None, 95.0594558829841, None, 111.200242380967, None, None, None, None, None, None, None, None, None, None]"
O=C1OCC=C1CO,"[None, None, None, None, None, 107.729490101991, 83.2673067550078, None, 78.938122164023, None, 115.964918217994, 80.0532056570256, None, 103.434818506026]"
CCCC1(C(C)=O)CC1,"[89.589459930026, 84.7494830129753, None, 91.5774084420006, 83.4386167120033, None, None, None, None, 100.134121166013, None, None, 97.3285284270337, None, 95.5489129030324, None, 94.5624687550261, None, None, None, None, None, None]"
C=CCCCC#CC,"[None, 99.5831682640128, 76.5222125140231, 77.9403828540095, 124.093042294983, None, 125.784806558992, 109.564953926994, None, 105.151683130008, 84.4181582609558, None, 98.3287777730052, None, 87.6724199350149, None, None, None, None]"
N[C@@H]1CCC[C@@H]1CCO,"[None, None, None, None, None, None, None, 97.1766712490247, None, 99.9314357590252, None, None, 95.0481607210483, None, 94.6289847090365, None, 94.5580761920372, None, None, 96.8980572530148, None, 92.4872964920219, None, 103.78245849204]"
CCCO[C@H](C)C(=O)OC,"[90.4491472599956, 86.4901929790035, 88.1192063430283, None, None, None, None, 98.8094496670401, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C(C)(C)NC=O,"[92.1189487090602, 99.4382136849864, None, None, 71.4469197220315, None, None, 98.732893569055, None, None, None, None, None, None, None, None, None, None, 108.619925372919, 93.3338061330605]"
CC(C)C[C@H](O)CCO,"[86.3050778240428, None, 87.3599204530192, None, None, None, 89.1363984320284, 96.3565169860266, None, None, None, 93.8075754280415, None, None, None, None, None, None, 104.302035944012, 99.6917273210241, None, 91.8453547850375, None, 103.461173884031]"
COCOC(C)(C)C(C)=O,"[82.5550840400582, 87.2965420440365, 86.6113022160188, 73.2692058580321, 71.4921003700244, None, 76.9438985620285, 83.6915028390426, None, 96.0038569280609, None, None, 92.6661365570341, None, None, None, None, None, None, None, 93.3425912590384, None, None]"
C=C[C@](N)(CC)C(=O)O,"[None, None, None, None, 91.2542413069605, None, None, 110.465429342003, 108.523916496019, None, 108.628710499004, 102.433941651021, None, 97.7451944030162, None, 100.281585780997, None, None, None]"
C#CCOCC(=C)C,"[None, 118.87907001402, 72.0537209249976, 74.1401883500089, 94.9810172580038, None, 99.724357789013, 131.775634982026, 82.3555361780269, None, 82.4992357390208, None, 110.377578082011, None, 87.5688809500267, None, None]"
CC/C=C/NC(=O)OC,"[73.7059521219995, 100.571494938979, None, 112.938442310966, 90.2495993980001, None, 101.124330367974, None, 100.29476347, None, None, 82.0919823980146, None, 108.162471312004, 108.776175113988, 92.9014524320107, 98.1788031219915, None, None]"
CCCOC(=O)[C@H](C)OC,"[90.4535398229846, 88.3921727579812, None, 99.5963459530152, None, None, None, None, 86.5479238070004, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO[C@H](C)OCC=O,"[88.8420967109867, 85.9185322799843, None, None, None, 77.1754493829789, 80.8739874289865, None, 101.848475754001, None, None, 94.3328004609996, None, None, None, None, None, 80.6512217340139, None, 89.7538672880032]"
COC[C@@H]1CCOC1,"[84.4746340709915, 85.4880611060011, None, None, None, None, None, None, 95.3926631619989, None, None, 93.4599354419918, None, None, 96.8955472170211, None, 91.8334321139963, None, 92.0700030070054, None]"
CCOC[C@@H]1CCOC1,"[87.5569582789854, 85.8087182050119, 85.6731762610331, None, None, None, None, None, None, 101.345841045021, None, None, 93.709684024039, None, 93.405969668021, None, None, 96.8917821630306, None, 91.8434722580423, None, 92.1057710200221, None]"
C#CN=C,"[None, 107.839304176999, None, 118.303644260993, None, None]"
CC1=NC(=O)C=N1,"[110.598461250024, None, None, None, None, None, None, 89.1564787200134, None, None, 110.074491235027]"
C[C@H](C(=O)N(C)C)N(C)C,"[None, None, None, 90.127235142988, 91.3188747339756, None, None, 80.1448219710083, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CC(=O)O[C@@H]1C=O,"[86.7418240878676, None, None, None, None, None, None, None, None, None, 94.9709771137794, None, None, None, 95.4867895119039, None, None, 89.3026883170366]"
O1C2OC12,"[None, None, None, None, None, 70.9110270360112, None]"
C=C[C@@H]1C(=O)CCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 109.176525855976, None, 104.672266254041, None, 90.1404128320261, None, 96.5968529330262, None, 97.9096017609934, None, None, 100.418382743044, None, None]"
COC(=O)C1CCOCC1,"[None, 100.360024406013, None, None, None, None, None, None, None, None, None, None, None, 88.4467660410217, None, None, None, None, None, None, None, None]"
CC(=O)CC(=O)NC1CC1,"[None, None, 79.5392757860034, 80.7108350890417, None, 93.4473852619878, 106.348970302017, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCNc1cnco1,"[None, None, 52.1058373239241, 111.550392403011, None, None, None, None, None, 109.839175360015, None, 107.759610534022, 77.9924661010207, None, 80.9436409280247, 117.845562691026, 117.266371884026]"
C=C(/C=C/C)C(C)=O,"[None, None, None, 102.46468959205, 89.0529397350251, None, None, None, None, 96.1099059490428, 105.11842515302, 81.4575707990469, None, None, 94.4237892660195, None, None]"
C=C(/C=C/CC)C(C)=O,"[None, None, None, 100.363161951005, 70.1862541410041, 89.1276133059792, None, None, 107.710664832039, None, 95.7817187420154, 105.175528472019, 77.4722611400143, None, 100.494311332031, None, None, 94.4394769910156, None, None]"
C[C@@H]1C(=O)N[C@@H]1CO,"[None, None, None, None, None, None, 94.1941209719573, None, 99.5411251610476, None, None, None, 108.131723371046, None, 90.8827559790423, None, 103.567222905013]"
CN(O)C(=O)[C@@H]1CCCN1,"[73.7065796309622, 71.2536469500201, 77.2921660570053, None, None, None, None, None, None, None, 92.5826778600308, None, None, 74.5192037860151, None, 97.4358324660125, None, 96.3389467339996, None, 92.2174676220255, None, 91.1689000829976]"
CCC1(CC)CN(O)C1,"[88.4687288560019, 88.7931510089676, None, None, None, None, 64.4094062870003, None, None, 99.4557839370134, None, None, 96.6382685270286, None, None, None, None, None, None, None, None, 70.9229497069989, None, None]"
CCOC(=O)[C@H](C)CNC,"[90.0895846030474, 94.5235631970173, 100.598477825982, None, None, None, None, 83.4994850849923, 82.1214753210472, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCc1cnc[nH]1,"[87.4684795100304, 86.354651034989, 87.5456631170139, 75.4441520519983, 110.066961126975, None, None, None, None, None, None, None, None, 94.9979600009967, None, 95.8438421330369, None, 95.7760711610296, None, 85.9329649870192, None, 115.624180830998, 115.006084466025, 93.4285599919997]"
C=C1N=C(C)CC1(C)C,"[None, None, None, None, None, None, None, None, None, 111.579885326008, None, 87.2739517200222, None, None, 84.6459440280227, None, None, None, None, None, None, None]"
CC1=N[C@](C)(O)CC1,"[None, None, None, None, None, None, None, None, 92.0574528270371, None, None, 101.825257921024, None, None, None, 98.2917547420274, None, 88.9443806780138, None]"
CC1=CC(C)(C)C(C)=N1,"[108.050147201002, None, None, 62.8996196329955, None, None, 103.210170284023, None, None, 87.627239287022, None, None, 115.757840248018, None, None, None, None, None, None, 85.5859525100036, None, None]"
C=C1CC(C)(C)C(C)=N1,"[None, None, None, None, None, None, None, None, None, 112.095070215027, None, 86.2304042530174, None, None, None, None, None, None, None, 86.8252827850136, None, None]"
CC[C@]1(C(=O)O)O[C@H]1C,"[87.6667723539935, None, None, None, 109.212921377991, None, None, None, None, None, None, None, 96.584930261985, None, None, None, 97.8888939640101, None, None]"
C#CCCCn1ccnc1,"[None, 126.441808482009, 80.6430641170345, 86.2266391990269, 85.4604507100351, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1C=CC=CC(=O)C1,"[71.1827384330208, None, None, None, None, None, None, None, None, 89.191619223996, None, None, 103.075883358005, 111.095448378018, 103.956905994028, 109.763246770993, 82.6912534929997, None]"
CCN1OC2CCC1CC2,"[82.406991916004, 64.0655313549768, None, None, None, None, None, None, None, None, None, 101.028948999965, None, None, 90.6838356260095, None, 99.3848754200141, None, None, None, None, 99.085553626985, None, None, None, None]"
CN1OC2(C)CCC1CC2,"[64.0121930900044, None, None, 93.9594326060148, None, None, None, None, None, None, None, 91.443121515983, None, None, 101.868556042021, None, None, None, None, None, None, 99.2700412730186, None, None, None, None]"
CCOC(OCC)C(O)O,"[None, None, 89.7657899590088, None, None, None, 86.7148412009357, 100.718959554034, None, None, None, None, None, None, 96.5121392178834, None, None, None, None, None, 95.3230096630321, None, None]"
CCC1=C(CC)C(=O)C1,"[73.6344160960017, None, None, None, 77.4728886490127, None, None, None, None, None, None, None, 80.4598314889977, None, 85.9084921360097, None, 100.254602893994, None, None, 90.9931975630132, None]"
O=c1occn1CCO,"[None, None, None, None, None, 77.4823012839889, 83.065876366017, 97.6190650940136, None, 119.855474018016, 119.356604363027, 92.822386298032, None, 91.7311481470048, None, None]"
Cc1ccc2cnccn12,"[112.549386731021, None, None, None, None, None, None, None, None, None, None, 85.911002172039, None, None, 117.218681200039, 118.427263534019, 105.184941107031, 109.600721940046, 114.073606092025]"
Cc1cc2cnccn2c1,"[108.998313299998, None, None, None, None, None, None, None, None, None, None, 90.6154371450038, None, None, None, 105.277184930012, 109.775169441998, 114.391753155007, 119.068577732005]"
Cc1ccn2ccncc12,"[109.696730817018, None, None, None, None, None, None, None, None, None, None, 87.4352215330074, None, None, None, None, 114.460151636012, 109.681043092022, None]"
CCCn1ccc(C)c1C,"[89.6672710459722, None, 76.3766304259983, None, None, None, 107.962923450008, None, 109.384231334987, None, 100.218834881013, None, None, 97.2149492979995, None, None, None, 117.469057291013, 117.319082639999, 88.8427242200208, None, None, 84.8536495070334, None, None]"
C=C=C(C)CCCCO,"[None, None, None, 76.5636281079898, 75.6524850399717, 87.5312304100147, None, None, None, None, 89.2236221829865, None, None, 86.9238016980145, None, 93.6914862630136, None, 94.967212060003, None, 90.6066520189903, None, 102.267651766012]"
O=C=NC=O,"[None, None, 95.6762972300318, None, 92.8625468740019]"
CC(=O)/C(C#N)=C(/C)O,"[None, None, 108.473088267004, None, None, None, None, None, 94.8341801520178, None, None, 91.9375986080187, None, None, 99.2286256790162]"
CC(C)CC[C@](C)(O)C#N,"[87.4866772709845, None, 84.6735544240243, 90.1247251069586, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C=C1CC1,"[93.065859789988, None, None, 103.542122545005, None, None, None, None, None, None, None, 108.296130728987, 96.4556634079903, None, None, None]"
C[C@@H]1OC(=O)C[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 101.478872953006, None, None, None, 96.0120145450046, None, 101.037106617016, None, None, None]"
CNC[C@H](O)CN,"[84.5361299530146, 84.7400703780348, None, None, None, 88.8759821970438, 91.2084331500405, None, None, 94.927051484033, 90.5777866050276, None, None, 106.054041072048, 91.0615960440188, None, 99.5543028500143, None]"
C[C@@H]1C=NO[C@@H]1N,"[None, None, None, None, None, None, None, 100.417127725012, None, None, None, 110.705137780005, None, 102.103871917034, None]"
COC(=N)c1occc1C,"[None, 101.291875270979, None, 122.292091465, None, None, None, None, 110.809304273991, None, None, None, None, None, 117.694960531014, 118.377690323002, 89.2719403760072, None, None]"
COC(=N)c1ccc(C)o1,"[81.4456481280413, 102.677415143012, None, 122.54623261, None, None, None, 112.903301807019, None, None, None, None, None, 100.772297819042, 118.865892325053, 118.364512634035, 86.2686823019921, None, None]"
CNCc1cc(C)on1,"[None, 74.6773360540082, 99.9257881780038, None, None, 112.223082051025, None, None, None, 91.9689740580108, None, None, None, 78.0803173610129, None, 120.346813565024, 89.9891831630155, None, None]"
C=C/C=C(\C)CCCC,"[None, 114.569965710985, None, 97.8186129559735, 96.1224561289755, 68.7247856799843, 87.2595190129873, 89.2863730829708, 110.198738016999, None, None, 99.6785496320217, 83.3212725290142, None, None, 79.8291849440205, None, 96.9388453380188, None, 97.0969776060119, None, None, None, None]"
C#CCOCCCCCO,"[None, 119.018377012025, 71.8315827389164, 87.5180527210123, 87.9378562420225, 87.8500049820303, 89.216719584004, 87.3166223320215, 96.4261704849934, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC1CNC1,"[83.6720500600204, 89.1087880360268, None, None, None, None, 95.3267747170582, None, None, 96.4882938760149, None, None, 92.9340829000353, None, None]"
CC1(C)O[C@]1(C)CO,"[91.4311988449774, None, None, None, None, None, 93.6299903809905, None, None, None, None, None, None, None, 98.6958705380058, None, None, 89.2079344579905, None, 103.748573006019]"
CNn1cccc1,"[68.7530235849843, 61.4218359380169, None, None, None, None, None, 93.7617672710858, None, None, 80.7070700350156, 117.97482954502, 116.998425541024, None, None]"
C[C@H](N)CC[C@H](C)N,"[None, None, None, 89.4796458550178, None, None, None, 100.757237603009, None, None, None, 101.827140448019, None, 95.9605588070275, None, None, None, None, None, None, None, None, None]"
C[C@@H]1OC(=O)N(C)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.437457359004, None, None, None, 94.4037089779989, None, None, None, None]"
CC[C@]1(C(=O)O)CO1,"[88.0075097409537, None, None, None, 109.694220780989, None, None, None, 100.269663109992, None, None, 97.6297327470223, None, 112.883849027997, 103.085923502015, None]"
CCC#CC(N)=O,"[None, 125.588396242024, None, 117.976084563017, 99.0522956500333, None, 101.949504703031, None, None, None, None, None, None]"
COC(=O)n1ncoc1=N,"[96.6363859999264, None, None, 84.3466222349937, None, None, None, None, None, None, None, None, None, 118.412203318022, 105.789232274003]"
C[C@@H]1C=CC[C@@H](C(N)=O)O1,"[None, None, None, None, None, None, 102.73702849804, None, None, None, 99.7519681850146, None, None, None, 108.821355762017, 107.033582621036, 84.3717225950373, None, None, 114.82661689205, None]"
CNC(=O)CNC(N)=O,"[99.2104279180265, None, None, 84.8291766560238, None, 95.5765232989984, 102.452139412046, None, 92.0348625030228, None, None, 107.785338403028, None, None, 103.579145576018, 108.397159678018, None]"
CN(CC#N)C(N)=O,"[88.4135080639274, 77.6799666189893, None, None, 91.5686233160228, 99.1338718200057, None, 92.9221602290298, None, None, 82.4346023120057, None, 108.520151442028, None]"
CC[C@H](C)/C=C(\C)C(C)=O,"[90.276582285039, None, None, None, None, None, 93.119198054996, 83.8521451429937, None, 100.024934600039, None, None, 97.0976051150104, None, None, 100.811203377051, None, None, 104.21418468402, 88.7711881940231, None, None, 95.8212518090226, None, None]"
CC[C@@H]1N=C(C)CO1,"[91.7757012859994, None, None, None, 103.225858008983, None, None, None, 99.4137408340125, None, None, 99.0466480690119, None, None, 91.9608164409957, None, None, 80.0933662330312, None]"
CC1=N[C@H](C(C)C)OC1,"[103.213307828979, None, None, None, 90.1968886419548, None, None, None, None, 91.9495212789886, None, None, None, 96.491431421007, None, None, None, None, None, None, 80.0776785079995, None]"
C/N=C(\OC)C(C)C,"[75.0168184229715, None, 91.4211587010028, None, 86.0239537920036, 78.0357642219827, None, 87.5312304100147, None, None, 96.3075712840075, None, None, 86.9005838650018, None, None, None, None, None, None]"
CO/C(C)=N/C(C)C,"[74.6999263780225, 96.4117377780299, 94.7908820310201, None, 79.7589039360196, 76.9733914849897, None, 97.8073177940377, None, None, 94.964702024045, None, None, 87.8217670770302, None, None, None, None, None, None]"
C[C@@H]1C[C@](C)(O)OC1=O,"[None, None, None, None, None, None, None, None, None, 101.84471070001, None, None, None, 99.5329675439969, None, 102.228118699005, None, None, None]"
CO/C=N/C(C#N)C#N,"[88.3833876320034, 103.191345013999, None, 65.8068688300034, None, None, None, None, 99.2995341960155, None, None, 108.354489066018, 72.4239512349903]"
CN1CCCN(C=O)C1,"[83.1687878419712, None, None, None, None, 97.485405676923, None, None, None, 91.8051942089963, None, None, 90.9900600180211, None, 99.4237809780228, None, 92.274570941024, None, 92.6259759810285, 87.9535439670186, None]"
N[C@H](CO)[C@H](N)CCO,"[None, None, 95.1987628809891, None, None, None, 87.1158194519934, 96.7656528539924, 103.329396994007, None, None, 92.6303685440174, None, 103.355752372012, None, 99.389267983003, None, 99.5072396750261, None, 94.0767767890039, None, 105.142270495031]"
COc1cccn(O)c1=O,"[61.3484173850596, 102.086929174005, None, None, None, None, 56.8786707780729, None, None, None, 96.8227561730266, None, None, None, 114.795868951021, 115.511856719925, 87.0461659530266]"
COC(CN(C)N=O)OC,"[None, 87.8154919870104, 78.7448493920116, 70.7227743359336, 71.004525877007, 50.2735110439846, None, None, None, None, None, None, 94.2474592370367, 92.622210927145, None, 91.0515559000442, None, None, None, None, None]"
CCN[C@@H]1CCNC1,"[None, 82.2074440539728, None, None, None, None, None, None, 100.360651915012, None, None, 90.4422446610131, None, 92.4948266000029, None, 97.0781523360238, None, 89.4840384180068, None, 91.2755766130136, 88.5107719590028, None]"
Cc1ccc(N)cc1CO,"[102.872570441983, None, None, None, 105.610392208991, None, None, 98.3601532229973, 84.0667532209869, None, 88.4668463290067, None, None, 110.55767316502, 111.764372972041, 91.219728312012, None, 111.47195377803, 82.432092276012, None, 103.368930061014]"
CC(C)Oc1ccoc1,"[86.8428530370049, None, 62.9115423040367, 104.516016513007, None, None, None, None, None, None, None, None, 93.6425405610301, None, None, None, 117.647269847027, 117.16157788104, 117.067451531028]"
CCn1ccc(C)c1C=O,"[84.4896942869892, 83.796296841992, None, None, None, 108.584784869008, None, 110.833777125037, None, None, 101.476990426047, None, None, 91.187097844023, None, 117.177893115035, 118.010597558037, 88.2547482870428, None, None, None]"
CO[C@@H]1C[C@H](O)CCO1,"[85.9806556710058, None, None, None, None, None, None, None, None, 96.4048351790116, None, None, None, 101.113035206038, None, None, None, 99.8649198050505, None, 95.2194706780438, None]"
C[C@@H]1CC[C@@H](O)C(C)(C)O1,"[None, None, None, None, None, None, 84.1828423859792, None, None, None, 101.574881830014, None, None, None, 98.5628386300207, None, 97.5644718110087, None, None, 102.857510226021, None, None, None, None, None, None]"
C=CCCCCCNC,"[None, 99.2123104450217, 74.4275874719967, 87.9591915480043, 87.5808036210322, 80.4679891059771, 82.7809872799872, 81.9005921529985, 109.48400526602, None, 105.535091129003, 83.9920796499971, None, 97.460305317022, None, 95.2226082230002, None, 97.3743365840251, None, 90.0989972380236, None, 92.3605396740209, 91.3132271530256, None, None]"
C#CCN(C)C(C)C,"[None, 114.845442162003, 67.3624636409995, 80.4968545199399, 79.3296877799975, 82.3593012320174, None, 132.918956380029, 78.3030830560212, None, 92.5023567080196, None, None, 92.1534617040444, None, None, None, None, None, None]"
C[C@@H](CCO)C(=O)NN,"[None, None, 86.4337171690034, 95.4572965889784, None, None, 81.6696688409751, 79.5449233670248, 98.727873497032, None, None, None, 95.9956993110102, None, 89.5110213050456, None, 103.763005713018, 80.0776785080351, 81.9978560480026, None]"
CCCN(N)C(=O)OCC,"[91.0383782109348, None, 67.0317663980141, None, 82.7157263440093, None, 98.1957458649844, 91.9758766569933, 89.3905395770288, 99.5455177240365, None, None, 97.913994324018, None, 93.6030074940229, None, 81.7280271780775, None, 95.4070958689981, None, 101.394159238042, None, None]"
C=C[C@H](C)OC=O,"[None, None, None, None, 101.622572514, None, 109.825997671013, None, 107.465936322014, None, 101.918129253003, None, None, 97.721349061005]"
COCCc1nccn1C,"[84.7155975269895, 86.4437573130137, 75.6662902380082, 110.016132897996, None, None, None, None, None, None, 95.6242139830207, None, None, 94.5285832690403, None, 88.2371780350515, None, 115.198102220004, 118.502564614008, 93.8408334050289, None, None]"
O=C1C=Cc2cncn21,"[None, None, None, None, None, None, None, None, None, None, 118.003694959019, 115.504954121014, None, None]"
COC(OC)c1ccn[nH]1,"[None, 76.4243211100562, None, None, 105.956149668045, None, None, None, None, None, None, None, None, 85.8865293210652, None, None, None, 118.958763657069, 115.575235129086, 112.616530194066]"
C/C=C/[C@H](O)CCOC,"[101.42867223299, None, None, None, None, 88.1807022249801, 86.0270913369956, 86.4086168089598, 86.9168990989963, None, None, 106.297514564004, 108.347586467, None, 107.085038359013, 99.0730034470167, None, 94.1878458820088, None, 95.6480593249961, None, None]"
C=C(C)[C@H](O)CCC(=O)O,"[None, 100.469210971987, None, None, None, 84.5386399890083, 93.3683191280091, None, 109.354110903027, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)/C=N/C(C)C,"[89.9578077130234, None, None, None, 88.8100937519962, None, 77.9460304350309, 71.3766387139949, None, 102.435196669017, None, None, 95.7603834359979, None, 95.7716785980407, 77.8079784550228, None, None, None, None, None, None]"
COC(=O)C#C[C@H](C)O,"[None, None, None, 122.204867714006, None, None, None, None, 98.2446915670392, None, None, None, 102.786601709022, None, None, 105.703891050004]"
CC[C@H](C)OC(=O)[C@@H](C)N,"[90.9900600179854, None, None, None, 101.536603781039, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C=C(C)CC=C(C)C,"[None, None, None, 62.2758756870008, 88.8157413329819, None, 97.9001891260172, None, None, None, 90.0036158700147, None, None, 76.2580312250123, None, 106.963301612999, 87.429573951986, None, None, None, None, None]"
C=C1[C@H](C)C=CC1(C)C,"[None, None, None, None, None, None, None, None, None, 109.244296828019, None, None, 100.492428805036, None, None, 112.288970496036, 112.379331792022, None, None, None, None, None, None]"
OCCN[C@H](O)CCO,"[100.216324845019, 84.6779469870133, None, None, None, None, 90.1975161510246, 96.6188157480064, 105.033083929022, 92.6560964130238, None, 92.5418897750268, None, 98.8219998470084, None, 104.010871768034, 100.03622976201, None, 94.0654816270324, None, 104.390514713039]"
C=C(C)CC(C)(C)CN,"[None, 95.9611863159903, 94.4658323689847, 72.3191572320052, 83.9475265110026, None, 76.1457071140106, 85.3594217610049, 109.615782156008, None, 87.0323607549901, None, None, 86.8974463200097, None, None, None, None, None, None, None, 89.5681246240085, None, 96.9212750859918, None]"
C=CC(=O)NCCOCC,"[None, 101.51589598402, None, None, None, 80.2916590770299, None, 86.0026184859861, 87.7037953850071, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCC1NCNCN1,"[None, None, None, None, None, None, None, None, None, None, 91.9124982480107, None, 99.3748352760037, None, 89.1288683240117, None, None, None, 96.3483593690115, None, None, None]"
CNC[C@@H]1CNCCN1,"[None, 84.4049805720247, None, None, None, None, None, None, None, 91.3540152379939, None, None, 93.4153823029973, 88.823898949997, None, None, 91.5761534240038, None, 93.1763013739945, 91.742443309012, None, 90.8683232720074, None, 92.7558703440216]"
C=C(C(C)C)C(C)C,"[None, 92.4163879749869, 74.9948556080269, None, None, None, None, 109.240531774028, None, 83.7460961220117, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@](N)(C(N)=O)C1CC1,"[None, None, None, 101.337055919008, None, None, None, None, None, 101.711051282991, None, None, 99.7105525910122, None, 114.138239519005, None, 106.483257227999, None, None, None, None]"
CC[C@H](C=O)CC(C)=O,"[88.2679259760096, None, None, None, None, 83.7843741709865, 85.8244059299723, None, 98.6996355919963, None, None, 95.8425871150044, None, None, 87.9610740749995, 90.4604424220028, None, 95.0243153790015, None, None]"
C=C(C)C#CC/C=C/C,"[None, None, 133.549602925042, None, 107.639128806005, None, None, 101.783214817987, 111.165729386019, None, 89.1445560490435, None, None, 74.2148619210344, None, 108.409082349023, 106.492042354012, 87.1220945420132, None, None]"
CCN1CCN=C1C=O,"[80.4918344479883, 78.3401060869634, None, None, None, None, 94.8178649179876, None, None, 100.434697977003, None, None, 88.9989739610187, None, 86.9846700710035, None, 71.5027680229975, None, 93.3764767450241]"
CC1=NC(=O)[C@H](C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 91.3897832510106, None, None, None, 100.168634161033, None, None, None, 100.013639438032, None, None]"
CC(C)=C/C(C)=C\C=O,"[96.6370135089961, None, None, None, 87.6090415259609, None, 101.165118452978, None, 87.336075111008, None, None, None, None, None, None, 86.3182555130096, None, None, 106.335165104016, 88.2302754359976]"
C=C=CC(C)(C)C=C=C,"[None, None, None, None, None, None, None, None, None, None, None, 101.382236567036, None, None, None, None, None, None, None, None]"
CC1(C)C=C2CCC2=C1,"[None, None, None, None, None, None, None, None, None, None, 100.346219208012, None, None, None, None, None, 113.303025040009, 89.3365738030224, None, None, None, None]"
CC[C@H](O)[C@@H]1CO1,"[90.8350652949844, None, None, None, None, None, None, 100.103373225019, None, None, 98.3130900480448, None, None, 105.546386291045, None, 103.181304870024, None]"
CN[C@@H](CO)C(=O)OC,"[85.6267405950077, None, None, 98.5647211570159, None, None, 102.050533652025, None, 92.0574528269301, None, None, 97.1095277860159, None, 92.8248963340613, None, 106.249196371019, 98.4549070820435, None, None]"
C=C1CCC[C@@H]1OCC,"[None, None, None, None, None, None, 86.7330389619611, 88.238433052977, None, 109.025923696, None, 83.7009154740188, None, 96.2642731630098, None, 97.3417061160005, None, None, 94.6283572000024, None, 101.187708776992, None, None]"
COCCOCC=O,"[84.9596985280153, 85.7465948140261, 83.2403238680046, 86.1958912579975, 76.1306468980129, 79.1640254040234, None, 95.7559908730447, None, None, 92.9183951750393, None, 94.9025786330235, None, 80.6524767520464, None, 89.0378795190274]"
C=NN(C)C(C)(C)C,"[None, 58.8026133721022, 71.3414982101193, None, 80.4359861470579, None, None, 99.6045035701016, None, 89.9170196281264, None, None, 99.3271445921241, None, None, None, None, None, None, None, None]"
CC1=NC=N/C1=C/NO,"[None, None, None, None, None, None, None, 43.3169462699987, None, 85.7861278810333, None, None, 112.758347228029, 102.777816583044, 67.8399979900423, 71.3396156830171]"
CC1=N/C(=C/NO)C=N1,"[None, None, None, None, None, None, None, None, None, 86.6483252470323, None, None, 101.76627207503, 66.5297591979974, None, 109.485887793015]"
Cn1cc(CO)cn1,"[98.9920547860071, None, None, None, 84.899457663989, None, None, None, 93.418519848025, None, None, 118.043228026026, None, None, 103.865289680009, 115.420240406014]"
CNOC(=O)C(C)(C)C,"[75.2031885960003, 61.4343861180209, 67.4867104230069, None, 89.9841630909925, None, None, None, 95.5758957900356, None, None, 86.6207148510307, 101.598099663026, None, None, None, None, None, None, None, None]"
C=CCN(C#N)CCC,"[None, 94.1257224909873, None, None, None, 78.8615660660023, 83.8170046389754, 89.3823819599781, 109.846077959033, None, 106.579893614004, 79.8197723090086, None, 94.3108376460193, None, 96.8058134300337, None, 99.4802567880229, None, None]"
C[C@]1(CCC#N)CCCO1,"[None, None, 84.169037188014, None, None, None, None, None, None, None, 100.493683822997, None, None, 97.880736346995, None, 91.103639146984, None, 95.5777783169952, None, 96.6558387790199, None, 92.6529588680317, None]"
COC(=O)[C@H](O)NC(C)=O,"[None, None, None, None, None, None, 97.4232822860085, 89.2744504120365, None, None, None, None, None, None, None, None, None, None]"
CC#C[C@H](O)CN,"[125.917838466977, None, None, None, None, 91.6119214370205, None, None, None, None, None, 93.1832039730128, None, 100.565219848995, None]"
CO[C@@H]1N=CNC1(C)C,"[None, None, None, None, None, None, 82.3536536510317, None, None, 96.0383699230094, None, None, None, 108.182551600024, 93.1097854200198, None, None, None, None, None, None]"
COC(CN(C)N)OC,"[None, 81.9978560480383, 74.4395101430379, 59.6874010619729, 63.0238664150385, 62.2068496970324, None, None, None, None, None, 91.5403854110584, 88.094105983056, None, 88.5841905120315, None, None, 74.1772113810581, None, None, None, None]"
C=CC(=C)[C@H](C)C(C)C,"[None, 109.167113221035, None, None, None, None, 86.5767892209989, None, 108.938699945041, None, 99.2380383140281, 110.842562251014, None, None, 99.3403222810195, None, None, 93.479388221014, None, None, None, None, None, None]"
CC[C@H](C(=O)O)[C@@H]1CO1,"[89.9603177490171, None, None, None, 111.310056456011, None, None, None, None, 99.6747845780312, None, None, 97.1252155110477, None, None, None, None, 102.673022580023, None]"
C=C(C)[C@H](C)CC(=O)OC,"[None, 98.1944908469876, None, None, None, 93.5741420800245, None, 101.027693982004, 92.5695001709927, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCCn1ccnc1,"[84.6258637400021, 85.7058067289864, 84.0636156760305, 86.0358764630091, 86.4217944980335, None, None, None, None, None, 92.0310974490323, None, None, 92.5211819780077, 90.8494980020193, None, 98.9468741380498, None, 94.277579669032, None, 118.640616594016, 115.19559218401, 115.439065676002]"
NCCCOn1ccnc1,"[87.1183294880228, 82.7615345010007, 89.7350420180151, 63.590507041999, 47.7327271030146, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCc1cncnc1,"[88.3689549250042, 83.1907506569871, 79.6923879819735, 105.874573497966, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1ncc(C#N)[nH]1,"[79.3767509549857, 109.599466922014, None, None, None, None, None, None, None, 100.063840158048, None, None, 87.0298507190321, None, 116.401664482033, 96.2925110680455]"
Cc1ncc(C#N)[nH]1,"[111.395397680045, None, None, None, None, None, None, None, 90.3424707300153, None, None, 116.508968521012, 95.9693439330054]"
C/C=C/C=C/CCCCO,"[102.280829454979, None, 115.767880391992, None, 100.558944758975, 67.4559624820132, 88.2290204179651, 85.1755616240053, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C=C[C@H](C)C(C)C,"[None, None, None, None, None, 86.917526607959, None, None, None, None, None, 99.74192804104, None, None, 94.7839794320019, None, None, None, None, None, None]"
C=C=CCCCOC(C)=O,"[None, None, None, 77.1490940050455, 88.6789443710063, 93.8176155719805, 101.817727812971, 94.6678902669739, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=CN(C)C[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 83.8534001610262, None, None, 110.129084518032, 89.5838123490402, None, None, 89.6854688070332, None, None, 100.77731789103, None, None, 81.8296836360348, None]"
C#CCCCC=C(C)C,"[None, 125.305389682989, 79.2556417180061, 74.7156141030186, 99.5618329579953, None, 98.7059106820161, None, 131.402267127006, 87.86820274302, None, 98.1762930860335, None, None, None, 106.389758387021, 86.8434805460033, None, None, None, None, None]"
C[C@H]1C[C@@H](C)C(=O)N(C)C1,"[None, None, None, None, None, None, None, 92.7596353980121, None, None, 100.73464727903, None, None, None, 97.6378903640374, None, None, 100.542629525016, None, None, 92.5117693430315, None, None, 89.6697810820372, None]"
COC(C)(C)CNC=O,"[83.9770194339994, 86.7204887819928, 86.9112515180105, None, 79.8680905020293, None, 101.971467518011, None, 94.5561936650419, None, None, None, None, None, None, None, None, None, None, 112.366154102984, 93.925547120029]"
COC(=O)C1=C(C)C(=O)C1,"[95.1510721969668, None, None, 107.573867869992, None, None, None, None, None, None, None, None, None, 86.0678794219996, None, None, 92.5644800990054, None]"
CN(C)C1=NC12CCC2,"[83.1838480579688, None, 92.211820041004, None, None, None, None, None, None, None, 92.4145054480274, None, None, None, None, None, None, None, 98.572878774031, None, None, None]"
COC(C)(C)[C@@H]1CO1,"[84.589468217987, 82.2294068689887, 85.3449890540056, None, None, None, None, None, 94.5122680350101, None, None, None, None, None, None, None, None, None, 102.301537251998, None]"
CN1CCC(O)(CO)CC1,"[81.7198695610267, None, None, None, 98.3526231150163, 83.9487815289994, 97.1214504570215, None, None, None, 91.9407361530107, None, None, None, None, None, None, 103.459291357036, 93.9776303670045, None, 103.591068247024, None, None, None, None]"
COc1ncccc1CO,"[75.1937759609884, 105.429669617019, None, None, None, None, None, 101.979625135026, 83.5032501390185, None, None, None, None, 106.981499373989, 113.120419921006, 112.158448624009, 81.6351558460266, None, 104.371689443015]"
C=C(C)CCNC,"[None, 98.3614082409942, 96.3728322200211, 68.5522207049919, 82.4540550909922, 82.5406513329876, 110.44472154502, None, 88.073398186037, None, None, 86.1124325610298, None, 89.6371506140126, None, 93.0300917770069, 91.4751244750092, None, None]"
OC[C@H](O)c1cnc[nH]1,"[100.315471266983, None, None, None, None, None, None, None, None, 107.150299295027, 95.2395509660288, None, None, 106.352107847009, 115.270265755, 115.300386187031, 95.9994643650006]"
NOCC(=O)N1CCCC1,"[53.3445400900427, 49.683652584047, None, None, 91.399823395021, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=NC(C)(C)CCC1,"[None, None, None, 73.2842660740297, None, None, None, None, None, 92.3034363550224, None, None, None, None, None, None, None, None, 97.779707398036, None, 96.1142985120318, None, 87.3774907050105, None]"
Nc1cc(O)cc(CO)c1,"[106.156325039004, None, None, 112.657318278998, None, None, 98.7994095229941, 85.1027705799751, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)COCC#N,"[90.8896585780249, None, 101.455655120029, None, 91.2969119189954, 83.1173321040298, 77.9736408310325, None, None, 101.698501103058, None, None, 96.5315919969056, None, 88.9613234210424, None, 88.3733474880287, None]"
CC(C)[C@H](O)CN(C)C,"[88.9406156239877, None, None, None, None, 82.0386441330066, 79.2512491549815, None, None, None, None, 96.8340513350337, None, None, None, None, 105.624197407027, 94.7726842700304, None, 92.6084057290015, None, None, None, None, None]"
C=C/C(C)=C/C(=C)C,"[None, 107.979238684038, 98.8878882920204, None, 109.725596231017, None, None, 109.160838131016, None, 106.965811649029, 88.289261282027, None, None, None, 112.051144585031, None, 88.7448328160182, None, None]"
CN1COC[C@@H]2CCC[C@@H]21,"[80.1856100560123, None, None, None, None, None, None, None, None, None, None, 90.4918178720306, None, None, 90.4648349850274, None, 93.6519531960064, None, None, 94.9013236150266, None, 94.219848841035, None, 94.8335526430194, None, None]"
CN1CO[C@H]2CCC[C@H]2C1,"[78.8157579089752, None, None, None, None, None, None, None, None, None, None, 88.0282175380084, None, None, 90.8564006010019, None, None, 93.1700262840103, None, 91.4619467860068, None, 92.0674929710117, None, None, 87.2908944630151, None]"
C=C[C@H](O)CCCCO,"[None, None, None, None, 89.5656145880148, 88.5728953500243, None, None, 110.937316110025, None, 108.658203422036, None, 104.715564375039, 95.3832505270226, None, 93.9261746290274, None, 96.0772754810182, None, 91.5811734960268, None, 104.389259695042]"
CCN(N=O)/C(C=O)=N/O,"[83.3181349840222, 70.0933828089532, 34.2356360219555, None, None, 87.6391619579562, None, None, 64.8053644659637, 101.383491584997, None, None, 91.0095127970076, None, 87.292776990046, 81.9696181430025]"
COC(=O)C/N=C/C(C)=O,"[94.1025046580459, 101.010751239011, None, 74.9364972709959, 69.8668520600258, None, None, 89.625227943007, None, 98.5778988460183, None, None, 81.2297850320156, None, 93.8000453200248, 94.2142012599066, None, None]"
C[C@@H]1OC[C@](C)(C=O)O1,"[None, None, None, None, None, None, None, None, None, 102.68431774203, None, None, None, 92.829916406013, None, 101.125585386042, None, None, 88.9581858760146]"
C[C@@H]1OC[C@H](CC=O)O1,"[None, None, None, None, None, 85.7409472330047, None, None, None, 103.17502978004, None, None, None, 95.9806390950482, None, None, 90.5627263890299, None, 89.3453589290359]"
CNC(=O)n1cccn1,"[None, None, None, 106.205898250021, None, None, None, None, None, 92.9140026120504, None, None, None, 120.026783975047, 119.426885370993, 115.34556683506]"
C=CCC[C@H](O)CC(=O)O,"[None, 98.8640429499736, 73.1631568370145, None, None, None, 95.0349830320102, None, 110.545122985016, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCC(=O)NCO,"[87.4615769110122, 83.2221261070149, 90.2552469789858, None, 91.4876746550132, None, None, 104.062327506011, 95.2244907499954, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CO[C@H](CO)O1,"[None, None, None, None, None, 97.7602546190138, None, None, 101.780077273031, None, None, None, 94.2160837870445, None, None, 93.5854372420316, None, None]"
C=C1CN(C)C(=O)O1,"[None, None, None, 93.2798403589828, None, None, None, None, 113.68015794902, None, 78.6224851370352, None, None, None, None]"
COC[C@H](C)C(=O)NN,"[None, 86.9915726700218, None, None, None, None, 83.4455193110216, 83.6469497000124, 95.8934153440187, None, None, 93.7962802660343, None, None, 100.945490303033, None, None, 82.8995864810088, 87.1120543980386, None]"
C=C(N=C=O)C(=O)OC,"[None, 108.577254760991, None, None, None, None, None, None, 113.986382340996, None, None, None, None]"
C[C@@H]1CC(C)(C)CO[C@@H]1O,"[None, None, None, 87.4239263710003, None, None, None, None, None, None, 100.676288942035, None, None, None, 98.4279241950046, None, None, None, None, None, None, None, 95.8701975109703, None, None, 103.787478564028]"
CN1CCc2cnncc21,"[76.3822780070197, None, None, None, None, None, None, None, None, None, None, 90.5031130340377, None, None, None, None, 84.8480019260119, None, 107.830519051021, 107.085038359013]"
N=CC=C=O,"[None, None, None, None, 91.9106157209976, None, None]"
CO[C@@H]1C[C@H](O)[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, 96.5033540920482, None, None, None, 101.060951959027, None, None, 106.527810367029, None, 100.794888143021, None, None]"
OCC1CC(O)C1,"[96.2178374969844, 88.7266350549929, None, None, 99.7187102079916, None, None, None, 92.1980148430032, None, 99.3459698620053, None, None, 95.7948964310178, None, None, None]"
COC(=O)[C@H]1[C@H]2CO[C@@H]1C2,"[94.1715306480143, 100.931685104997, None, None, None, None, None, None, None, None, None, 98.339445426014, None, None, None, None, 96.2259951140351, None, None, 105.530071057015, None]"
CCC[C@H](NC=O)C(=O)O,"[88.978893672998, 88.1712895899682, None, None, 99.4388411939848, None, None, None, 110.429661329058, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC=C(C#N)C#N,"[88.9738736010464, 88.7398127440309, 70.6882613410564, 107.875072190052, None, None, None, None, None, 100.410225126101, None, None, None, None, 96.9702207880823, None, 77.971758304073, None, 109.239276756067]"
COC(OC)c1ncc[nH]1,"[None, 77.340484250026, None, None, 105.555171417023, None, None, None, None, None, None, None, None, None, None, None, None, 115.912207462056, 119.11689592499, 101.017026329031]"
C=C/C(C)=C(/C)CC,"[None, 109.219196468011, 88.682081916034, None, 96.1268486920001, 93.5917123319801, 70.9976232780244, 108.896656842041, None, 103.942473287029, 87.7201106190372, None, None, 80.7415830300354, None, None, 81.1369137000361, None, 99.9678312810404, None, None]"
CCCC[C@H](NO)C(=O)O,"[90.1962611331347, 85.8231509121182, 88.7184774381561, None, None, 62.7716077971047, None, None, 109.56934649009, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/N=C/c1ccc(C)o1,"[77.9887010469945, None, 112.775917479984, None, None, None, None, None, None, 80.7905287320189, None, None, None, None, None, 84.9904464690447, None, None]"
C[C@H](CNC=O)OC=O,"[None, None, None, 100.16361408901, None, None, 101.408591945005, None, 101.642025293022, None, None, None, 89.4746257830662, None, 109.910083877014, 93.6036350030214, 98.0313385070428]"
CC(C)=CC(=O)CO,"[None, None, None, 100.850108934989, None, 81.3628169400008, 92.2325278379874, 85.4152700620065, None, None, None, None, None, 107.514254514999, 78.3325759790181, None, 106.23852871801]"
C[C@@H]1OCC[C@@H]2C[C@@H]21,"[None, None, None, None, None, None, None, None, None, 101.74179922402, None, None, None, 93.8151055360225, None, 94.277579669032, None, None, 107.135239079029, None, None]"
CCc1ncc(C)n1C,"[77.1290137170248, 106.834034759005, None, None, None, 111.549764894012, None, None, None, 99.4746092070372, None, None, 85.0180568650106, None, 115.246420413025, 86.7945348440199, None, None, 92.6711566290214, None, None]"
Cc1cccc(C(=N)N)n1,"[None, None, None, None, None, None, None, 100.597850317019, None, None, 91.3590353100526, None, None, 112.221827033028, 110.477979522007, None, None, None, None]"
CCC#CC[C@H](C)C=O,"[None, 123.213274676992, None, 124.17336344703, None, None, None, None, None, None, None, 87.4101211730351, None, 87.2664216120056, None, None, 100.77104280101, None, None, 88.2566308140381]"
C=CC(=O)N1CCNC1=O,"[None, 100.219462390011, None, None, None, None, None, None, None, None, 110.594068687, None, 109.426901947022, None, None, None, None, 106.173267782068]"
Cc1ccc2n1CCNC2,"[110.532572804977, None, None, None, None, None, None, None, None, None, None, 85.7723226830325, None, None, 117.324730221021, 117.305277442034, 90.1924960790372, None, 91.6269816530181, None, 94.5725088990364, 78.5120435530287, None]"
Cc1[nH]ncc1C=O,"[114.038465587971, None, None, None, None, 109.083654523996, None, None, 91.5774084420363, None, None, 109.431922019009, 115.363137087015, 89.6227179070133]"
CCCc1n[nH]c(=O)n1O,"[90.7214861659858, 78.5591067279812, 114.458269108981, None, None, None, None, None, 51.2254421969711, None, 100.710174428021, None, None, 98.3946662180172, None, 88.0520628800195, None, 94.0541864649896, 79.5148029349938]"
CC1=CC(=O)O[C@@H]1CO,"[None, None, None, None, None, None, None, 97.949762336999, None, 88.910495192028, None, None, 117.760848976026, None, 95.2056654800073, None, None]"
CCCOC1=CC(=O)OC1,"[90.773569412997, 89.6710360999983, 73.1336639140176, 111.727349941028, None, None, None, None, None, None, 100.357514370055, None, None, 98.0256909260214, None, 96.9532780450537, None, 118.982608999044, 84.4489062020208, None]"
CC(C)N1N=CCC1=O,"[82.9491596919906, None, 90.6976408240103, None, None, None, None, None, None, None, None, None, 92.8914122880004, None, None, None, 110.612266447989, 75.9078812030046, None]"
CCN1N=CCC1=O,"[83.8170046389754, 91.2278859289914, None, None, None, None, None, None, 101.708541247033, None, None, 91.326404842028, None, 110.733375685005, 76.0377755659977, None]"
CCN(CC)OCC(C)=O,"[86.3427283639835, 68.5296303809776, None, None, 53.7298306159973, 47.3631243020203, 78.7963051299887, 86.4506599119963, None, 100.212559790993, None, None, 94.9847823119943, None, None, None, None, None, None, 81.6345283369925, None, 94.3622933839964, None, None]"
C=CC(=O)N[C@H](C)C#N,"[None, 101.088562354993, None, None, None, None, None, None, 109.587544251008, None, 109.233001666012, 109.548638693035, None, 102.881355568032, None, None]"
N#CNCCCCCCN,"[None, None, 85.7767152460214, None, 94.1941209720286, None, 93.7818475589994, 86.3822614310263, 92.2582557070295, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC1=NC(=O)CC(=O)N1,"[84.2135903271156, None, None, None, None, None, None, None, None, None, 99.5022196031101, None, None, 89.4884309811384, None, 117.144007629156]"
CC(C)[C@@H]1NCCCO1,"[88.7686781579937, None, None, None, None, None, None, None, None, None, None, None, 96.6696439770208, None, None, None, None, 97.2061641720216, 92.8324264420423, None, 99.3572650240124, None, 94.3936688340242, None]"
CCCCN1C(=O)C[C@@H]1C,"[88.6864744790229, 88.4913191799806, 81.0854579619876, 97.2915053959845, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cccc(CNO)c1,"[102.745186114984, None, None, None, None, 96.557319866019, 59.4012569579819, 64.8047369570009, None, None, 89.7689275040366, None, None, 111.099840941007, 110.890252935037, 111.441205837037, 82.9742600519986, None, 80.2627936630315, 71.5818341570119, 111.037717549914]"
COC(=O)C1(C(=O)O)CC1,"[89.7676724858614, 97.2977804859687, None, None, None, None, 107.270781022972, None, None, None, 96.6690164679867, None, None, 107.622813572011, None, None, None, None]"
CCC[C@@H]1CC[C@H](C)O1,"[89.3441039110034, 88.4530411309702, None, None, None, None, None, None, None, 100.071997775027, None, None, 97.2325195500264, None, 97.5688643739976, None, None, 96.2542330189995, None, 96.3213764820083, None, None, 100.796143161018, None, None]"
O=NC1C=CC=C1,"[None, 18.5742663999745, None, None, None, None, None, 58.2573080510165, None, None, None, None]"
CC(C)[C@@H]1CC[C@@H](C)O1,"[88.9977189429862, None, None, None, None, None, None, None, None, None, None, None, 95.907848051018, None, None, None, None, 96.9614356620331, None, 97.0881924800341, None, None, 101.283090145037, None, None]"
C[C@@H](O)[C@@H]1C=CC(=O)O1,"[None, None, None, None, None, None, None, None, None, 100.919134925028, None, None, None, 105.027436348036, None, 114.197225365034, 117.665467608052]"
CC(=O)/C=C(\C)C(=O)O,"[None, None, 93.0671148079848, None, 104.072367650022, 98.3074424670234, None, 100.471093499018, 94.2380466020248, None, None, 106.864155191036, 83.4881899230209, None, None, None]"
C/C(=C\[C@H](C)O)C(=O)O,"[None, None, None, None, None, 102.315969958997, None, None, 87.9811543630202, None, None, 108.247812536002, None, 101.624455040995, None, None, 109.977854849022, 112.597704924006]"
COc1cncc(C=O)c1,"[71.3484008089949, 101.816472794974, None, None, None, None, 98.1649979239907, None, None, None, 95.9812666040109, None, None, 104.529821711008, 105.961169739997, 89.9308248259845, 113.540223442016]"
Cc1cc(C#N)cnc1C,"[None, None, None, None, None, None, None, None, 100.882739402978, None, 90.6455575769991, None, None, 112.245672375003, 107.512371988004, 90.4598149130044, None, None]"
COCO[C@H](C)CC(C)=O,"[85.4171525890018, 89.4532904770131, 91.4330813720083, None, None, None, 84.222375453022, 86.0998823809902, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C[C@H](O)[C@H](C)O,"[85.6625086080244, None, 84.5260898089686, None, None, None, None, None, 95.1761725570104, None, None, 90.7760794490263, None, None, 105.989407644997, None, 100.651816091026, None, None, 105.457907522019]"
CN[C@H](C)C(C)(C)NC,"[82.2363094680069, None, None, None, 80.8915576809778, None, 79.9515491989969, 81.5435395319725, 92.3053188820177, None, None, 93.5145287250323, None, 98.4749873700284, None, None, None, None, None, None, None, None, 95.4692192600196, 91.906850667025, None, None]"
N#CCCCON,"[None, None, 84.7394428690364, None, 58.8383813850119, 57.6423492310353, 92.4647061680076, None, 98.9870347140198, None, 95.0230603610046, None, 83.3363327450119, None]"
C/C=C/CON,"[101.892401383997, None, None, 42.6524142389643, 56.1940584589823, 86.9300767879987, None, None, 106.469452029998, 108.257225171014, 80.8601822310214, None, 82.1873637660235, None]"
NOC[C@@H]1CCCO1,"[55.7962177530236, 57.5783433129829, None, None, None, None, None, None, 82.5061383380034, None, 95.2596312540137, None, None, 96.9545330630149, None, 96.557319866019, None, 92.4145054479917, None]"
C=CCCON,"[None, 100.083292936999, None, 57.8795476330072, 56.3904687760214, 109.430667001012, None, 106.549773182009, 85.3700894140136, None, 94.5938442050182, None, 82.4841755230232, None]"
CC(=O)/C=C\CC(=O)O,"[None, None, 95.9091030690148, None, 95.4786318949602, 78.6940211630329, None, 112.086912598012, 94.2851097770129, None, None, None, 105.459790049014, 80.8852825910293, None, None]"
COC(=O)Oc1ccco1,"[None, 104.970333028859, None, 61.0760784788911, 110.81495185487, None, None, None, None, None, None, None, None, 119.457005802881, 118.247168450939, 118.921113116878]"
C=CCOC(=O)CC(=O)O,"[None, 98.897928435995, 80.8275517629611, None, None, 86.7650419209516, 88.096616019014, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C(O)C(C)C,"[None, None, None, 106.711670503993, 94.3855112170091, 72.9736491189935, None, 83.2371863230125, None, None, None, None, None, 74.0881051029977, 85.4817860160169, None, None, None, None, None, None]"
CC[C@H](C)OCCCN,"[89.6729186269936, None, None, None, 85.824405930008, 85.2088196009927, None, 86.3766138500406, 100.096470626037, None, None, 98.2603792920352, None, None, 100.312333722027, None, None, 93.0464070110371, None, 98.7328935690193, None, 90.3393331850232, None, 98.776191690017, None]"
CCC1(CC)COC=N1,"[None, 75.3343379769902, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.6325004170198, None, 111.394142662013]"
C/C=C/[C@H](C#N)CC,"[102.265769238981, None, None, None, None, None, 91.7010277149739, 87.4716170549869, None, None, 106.452509287005, 109.125697626997, None, 98.5829189180056, None, 100.444738121013, None, None]"
C/C(C=O)=C/C(C)(C)O,"[None, 91.1199543809785, None, None, 92.1647568660158, 64.4100337959987, None, 78.3482637040141, 86.9369793870169, None, None, None, None, None, None, None, None, None, None, 103.547770126026]"
CC/C=C/[C@H](C)C#N,"[76.2291658109782, 100.171144196991, None, None, None, None, None, 100.521921728033, None, None, 83.7592738110142, None, 106.574246033019, 109.110009902001, None, 101.936954523027, None, None]"
CN(CO)N=N,"[87.8205120589977, None, 90.9342117170194, None, None, 91.161997484015, None, None, 89.1433010310466, None, None, 74.7890326560472]"
Nc1ccc(CO)cn1,"[107.609635883008, None, None, None, 101.12433036801, 83.6118091959941, None, None, None, 96.6583488150136, None, 113.249059266002, 111.907445024001, 83.3990836449961, None, 103.353242336018, 106.617544154016]"
C1=C[C@@H]2C[C@H](C1)CO2,"[None, None, None, None, None, None, None, None, None, 108.202004379011, 109.213548887025, None, 102.021040729029, None, None, 84.0040023210383, None, 93.2133244050437, None]"
CN1CN1c1ccccc1,"[70.4623581009847, None, None, 84.7563856119936, None, None, None, None, None, None, None, 97.9183868870069, None, None, 104.251835223997, None, 112.514873736001, 110.728355613017, 111.648911316012, None, None]"
N#Cc1cnc(N)cn1,"[None, None, None, None, None, 111.647656298015, None, None, None, None, 103.575380522028, None, None]"
CCOC(CNO)OCC,"[None, None, 88.3877801949923, 83.1537276259379, None, 67.8977288180036, None, None, None, None, None, None, None, None, 94.8881459259886, 92.8399565500233, None, 84.0962461439838, 72.1980479949899, None, None, None, None, None]"
N#CCn1cccn1,"[None, None, 86.4199119711096, None, None, None, None, None, 83.3739832850952, None, 119.137603722117, 119.466418438107, 115.843181472123]"
NC(=O)Cn1cccn1,"[105.752836752024, None, 82.2507421750418, None, None, None, None, None, None, 116.446217620992, None, None, None, 118.530175010045, None, None]"
Cc1ccn(CC#N)n1,"[108.814453162998, None, None, None, 82.3385934349984, None, None, None, None, 91.4199036830416, None, None, 118.771138466007, 118.205752857008, None, None]"
COC(=O)C/C=C/[C@H](C)O,"[None, 101.430554760021, None, 79.7105857429989, 96.2115624070002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C/C=C(\C)CCCO,"[None, 114.501567230015, None, 98.4517695370157, 95.457296589014, 69.333469410017, 85.7999330790341, 95.38827059901, 110.184305310035, None, 96.8786044740282, 99.602621043035, 84.0717732930456, None, None, 78.2365671020464, None, 96.3960500530338, None, 92.9064725040337, None, 103.961298557017]"
CC1=CCO[C@]1(C)OO,"[110.023035497015, None, None, None, None, None, None, None, None, 88.3476196190224, None, None, 114.687309894009, 81.2824957879895, None, 101.719836409004, None, None, None]"
C=C1C(=O)N[C@@H]1OC,"[None, None, None, None, None, None, 83.2811119529016, None, None, None, 108.954387670037, None, None, None, None]"
C[C@H](O)[C@@H]1CNC1=O,"[None, None, None, None, None, None, None, None, 101.705403702005, None, None, None, None, None, 97.2456972390288, None, 108.869046446003]"
C=CCOC(=O)/C(C)=N/O,"[None, 96.2768233429781, 77.0405349479629, None, None, 95.7622659629931, 99.78773619796, None, 62.720779568019, 108.099720412019, None, 107.536844839014, 82.3498885969699, None, 86.6163222879704, None, None, 78.5089060079652]"
C/C=C(\C)CCCCC,"[100.546394579006, None, 97.1578459790009, 96.111160967004, None, 87.3373301290049, 87.4847947439893, 88.6394113040347, 84.9835438700264, None, None, 106.175150309027, None, None, None, 85.4642157640256, None, 96.8284037540123, None, 97.3348035170179, None, 96.5240618890316, None, 100.144788819022, None, None]"
C[C@H](O)[C@@H]1OC1(C)C,"[None, None, None, None, None, 95.1071465670063, None, None, 101.273677510025, None, None, None, 105.350603483005, None, None, None, None, None, None, None]"
C=C1CN1CCCOC,"[None, None, None, 70.9122820539902, 86.0051285219797, 86.4261870609868, 85.7032966929927, 84.6459440279871, None, 109.329638052017, None, 100.412735162023, None, 93.7423144920279, None, 99.0359804160032, None, 93.5791621520118, None, 95.1862127010207, None, None]"
C=C1CN1CC(OC)OC,"[None, None, None, 69.7124848459518, 82.3643213040048, 87.5833136570259, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)C#CCN,"[90.1924960790016, 95.2125680789899, 96.7248647689884, None, 121.832754877018, None, 118.955626112041, 75.1636555290288, 101.631985149048, None, None, 95.9655788790505, None, 75.9869473370547, None, 100.91662488907, None]"
C=CCO[C@H](C=C)OC,"[None, 98.350113078987, 73.791293345998, None, None, None, None, 87.5268378469901, 112.179783929991, None, 109.484632775018, 82.3417309799905, None, None, 109.787092113004, 111.342059415002, None, 98.1537027620192, None, None]"
C=Cn1cnnc1C,"[None, 99.3271445919815, None, None, None, None, 112.99554563, None, 111.198359854008, None, 108.093445322, 116.343306145002, None, None, None]"
C[C@H](O)CNCC(=O)O,"[None, None, None, 85.6116803789743, 77.3731147180149, 85.8200133670191, None, 109.15079798697, 100.982513334011, None, None, None, 103.075883358005, None, None, 93.4749956579894, 76.488954537, None, None]"
COC(=O)[C@H]1[C@@H](C)N1C,"[None, 100.115295896025, None, None, None, None, None, 80.1536070969861, None, 98.1417800910136, None, None, None, None, 98.0507912859223, None, None, 95.2238632410327, None, None]"
C#CC1=C(C)C(=O)OCC1,"[None, 136.793824454983, None, 109.096204704, None, None, None, None, None, None, 129.830984591013, 85.4133875350113, None, None, 95.3813680000274, None, 85.0946129629957, None]"
COC(=O)C[C@@H]1C=CCO1,"[93.1995192070072, 101.676538288007, None, 95.3217546449996, None, None, None, None, None, None, 98.2955197960178, None, None, 93.9431173720203, None, None, 115.654928772028, 114.344689980054, 79.6509723880067, None]"
C=C[C@]1(C)CCOC1=O,"[None, None, None, None, None, None, None, None, None, 108.857751283996, None, None, 101.419887106977, None, None, 97.6033773690175, None, 95.591583514996, None]"
C=C[C@@H]1O[C@@H]1CCCC,"[None, None, None, None, None, 85.8928044110136, 88.111676234976, 89.1633813190316, None, 110.092688996017, None, 106.508357588007, None, None, 97.1352556550223, None, 97.7175840070145, None, 96.9802609320213, None, 100.231385061017, None, None]"
CCN(C)C(=O)N(C)C,"[82.3373384170372, None, None, 84.9063602629716, None, 85.2696879739817, 82.7583969559729, None, 100.566474867027, None, None, 91.3816256339956, None, 90.8946786500122, None, None, 91.7863689390081, None, None, None, None, None]"
C/C=C/OCc1ccco1,"[106.308809726047, None, 99.9653212449754, 46.7669907519916, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C1=NCCCO1,"[80.9336007839787, None, 97.4389700110046, None, None, None, None, None, None, None, None, None, 87.4477717130114, None, None, None, 85.8865293210295, None, 98.8834957290315, None, 94.3654309290242, None]"
CCCCC1=NCCCO1,"[89.7601423780231, 88.6758068259785, 82.1170827579869, 99.48088429695, None, None, None, None, None, None, 100.085802973028, None, None, 97.5399989599992, None, 97.9390946839903, None, 90.8915411050201, None, 86.245464469015, None, 99.0121350740277, None, 94.4369669550219, None]"
CO/C=C(\N)C(=O)OC,"[45.5056976620014, None, None, 107.043622765011, 104.842948702002, None, 101.143155637998, 73.5616250520072, None, None, None, 112.155311078982, 85.4259377149796, None, 97.9905504220388, None, None]"
C=C[C@@H]1O[C@@H]1C(C)=O,"[None, None, None, None, None, None, None, None, 110.572733380982, None, 107.090058431, None, None, 93.3614165289908, None, None]"
C=C/C=C/C=C/N=O,"[None, 117.48035245302, None, None, None, None, None, 110.381970645036, None, None, 108.69899150704, 109.477730176036, 126.544719958035, None]"
CC(C)/C=C(\N)C(=O)O,"[64.4250940119964, None, None, None, 105.151055621045, None, None, 111.795748422033, None, None, None, 74.6754535270486, None, None, None, 111.439323310041, None, None, 100.49054627804]"
CC1N(C)N1C,"[95.9298108659982, None, None, None, None, None, 98.2007659370074, None, None, 100.51439161998, None, None, None, None, None, None]"
CC[C@@H]1CNC[C@H]1CN,"[89.4338376979908, None, None, None, None, None, None, 87.2130833470332, None, 100.06070261302, None, None, None, None, None, 89.3553990730105, None, 91.5341103210386, 89.8894092320177, None, None, 91.1732926460222, None, 98.0012180750118, None]"
C[C@@H]1C=COC=C[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 100.395792419066, None, None, None, 107.862522010048, 108.81194312704, 108.479990866058, 108.257852680048, None, 88.1028911090339]"
C/C=C/[C@@H]1O[C@@H]1CCC,"[102.450256885015, None, None, None, None, None, 85.4937086869868, 89.7494747249787, None, 85.9335924960177, None, None, 106.749321044005, 107.420755674021, None, None, 95.796778958013, None, 97.4345774480157, None, 100.023052073008, None, None]"
C=Cc1cccc(O)c1O,"[None, 115.376942285016, None, None, None, None, None, None, 113.741653830971, None, 109.465807504995, None, 100.205029683012, 112.113267976016, 111.724839904998, 112.544994168032, None, 78.0671396720105]"
CC(C)(C#CCO)OO,"[78.8276805800165, None, 120.017998848963, None, None, 82.427072203989, 59.0799723500083, 46.5944257769992, None, None, None, None, None, None, 81.8616865950253, None, 104.364159334998, None]"
CN(C#N)N1CCOCC1,"[59.6190025810029, None, None, 56.0465938439622, None, None, None, None, None, None, 94.6120419660079, None, None, 94.9245414480393, None, 95.8526272590504, None, None, None, None, None]"
CCCCCCC(=O)CN,"[None, 86.7964173709794, None, 87.8311797120065, 82.8412281439778, None, None, 77.9573255970024, 82.1610083880187, 99.8580172060323, None, None, None, None, None, None, 97.1760437400263, None, 97.6836985210287, None, 89.8003029540287, None, 73.4806763910332, None, 100.279703254002, None]"
CC(C)(C)CC(=O)CN,"[85.2853756990135, None, None, 78.9588299610064, None, None, 75.9072536940062, 81.9947185030105, 101.267402420005, None, None, None, None, None, None, None, None, 90.6687754100118, None, 72.9604714300268, None, 100.599732844014, None]"
CC(C)[C@@H]1NC1=O,"[None, None, None, None, None, None, None, None, None, None, 91.6721623010111, None, None, None, None, None]"
CN1CC(C)(C)CCC1=O,"[93.8584036570202, None, None, 86.8114775870484, None, None, None, None, None, None, 92.5613425540133, None, None, 90.3387056760248, None, None, None, None, None, None, None, 97.4590502989895, None, 91.8070767360272, None]"
COC1(C)CCN(C)CC1,"[83.4932099950082, 84.8505119620056, 87.0204380840202, None, None, None, 84.2593984839999, None, None, None, 93.7893776669448, None, None, 100.039367307038, None, None, None, None, None, None, 91.6640046840674, None, None, None, None, None, None]"
C=CCN1CC=C(C)CC1,"[None, 91.6715347920127, 67.2790049439606, None, None, None, 101.556056560025, None, None, None, 109.638372480023, None, None, None, None, None, None, None, None, None, None, None, None, 91.0032377070235, None]"
CCC1C[C@H](C)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 99.8002863779997, None, None, 97.3686890030037, None, None, 94.9182663579838, None, None, 99.0704934109874, None, None, None, 99.0999863339843, None, None, 94.8950485250068, None]"
NCCC[C@H](N)CO,"[86.4770152900011, 80.6706745130004, 89.1583612469729, None, None, None, 98.4335717759903, 99.972851352992, None, 90.6681479010134, None, 95.6555894330128, None, 95.3474825140059, None, None, 101.933816977999, None, 92.6065232020063, None, 105.122817716009]"
CCc1nccn1CCN,"[77.814881054041, 107.381222607014, None, None, None, None, 80.4541839080477, 76.1099391010295, 87.3580379260596, None, 99.7657733830511, None, None, 85.5589696230718, None, 115.24014532304, 118.396515593061, 92.6353886160761, None, 90.7409389450437, None, 98.5873114810659, None]"
Cc1nccn1CCN,"[109.719948649995, None, None, None, None, None, 76.0101651699961, 87.2607740309842, None, 89.32339611402, None, None, 115.296621132969, 118.392123030001, 92.4383507900028, None, 90.581551659018, None, 98.580408882012, None]"
OCCCCNO,"[97.8060627760408, 89.0146616860147, 91.2460836900167, 85.8124832590381, 73.6708116180169, 64.4771772590075, 107.197362470015, 89.5474168270251, None, 93.9060943410424, None, 94.8674381290408, None, 94.0171634340474, None, 84.7394428690364, 72.7144879020415]"
CON(C)C(=O)C(C)C,"[None, 59.7407393270165, 75.7108433770027, 74.2418448080019, None, 84.9270680600263, 81.7261446510109, None, 96.8804870010592, None, None, 92.9861661470465, None, None, 91.1550948850325, None, None, None, None, None, None]"
CC/C=C/[C@H](C)C(C)=O,"[75.505020425023, 99.5329675439969, None, None, None, None, 85.4096224809851, None, 100.44599313901, None, None, 83.2522465390102, None, 106.229116082998, 107.196107452018, None, 100.745942441002, None, None, 94.6547125780072, None, None]"
CCC[C@@H]1C[C@@H]1O,"[89.4921960349862, 84.376742666989, None, None, None, None, None, 99.6415266010081, None, None, 97.6642457420065, None, 94.954661879999, None, None, 107.692467071013, None, None, 90.7704318680049]"
CCCCCCC1(O)CC1,"[89.1809515709872, 87.495462396998, 87.6592422460125, 86.9852975799663, 86.2649172480016, 93.6255978180016, 103.376460169031, None, None, None, 100.097725644033, None, None, 97.0405017960475, None, 97.2601299460281, None, 97.1409032360437, None, 96.5328470150451, None, 95.9787565680173, None, 91.4883021640473, None, None, None, None]"
C[C@@H]1CNCC(C)(C)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 91.5316002850093, None, 93.740431964997, 91.9589339140005, None, None, None, None, None, None, None]"
C#CCO[C@]1(C)CO1,"[None, 118.082133583999, 64.8769004919971, None, None, None, None, None, 131.828973247034, 83.5628634940107, None, 99.1922301570011, None, None, 103.167499672023, None]"
C=C[C@@H]1C[C@@H]1OCC,"[None, None, None, None, None, None, 87.9516614399876, None, 109.918869003028, None, 106.835289777037, None, 107.194852434021, None, None, 94.0297136140157, None, 100.229502534022, None, None]"
Cc1cc2cnccc2[nH]1,"[111.197104836047, None, None, None, None, None, None, None, None, None, None, 87.4496542400423, None, None, 118.335647220037, 105.270282331029, 106.51337766003, 112.870043830032, None]"
CC#C/C=C/CCCO,"[121.56920109697, None, 137.629038933979, None, None, 70.0726750120055, 86.1218451960061, 94.6917356089851, 86.6169497970045, None, None, 99.4921794589928, 107.029190058011, 77.7515026450227, None, 97.0304616520015, None, 92.7878733030121, None, 101.983390189017]"
CC(C)OCc1ccco1,"[86.0264638279972, None, 85.4052299179962, 69.843006717979, 104.986020753998, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(C)(C)COC=O,"[89.4062273020249, 84.7105774550022, 86.9670998189765, None, 86.0622318409782, 96.0923356970159, 101.895538929024, None, 99.5806582280191, None, None, 97.5707469010286, None, None, None, None, None, None, None, 96.4977065110268, None, 98.0344760520349]"
CC1(CCO)CC(=O)C1,"[89.1037679640394, 88.101636091037, 86.9143890630383, 94.8322976250225, None, None, None, None, None, 100.277193218044, None, None, 97.8311631360488, None, 93.1116679470507, None, 103.144281839046, None, None, None, None]"
NC[C@H](O)COCCO,"[89.3610466539963, None, None, None, 86.7499817049897, 87.6372794309966, 85.3349489099953, 97.3950443810085, 99.3271445920171, None, 92.5946005310007, None, None, 106.399798530995, 95.3644252569988, None, 95.7271254590105, None, 93.9713552770204, None, 106.138754787012]"
O=C(O)C1COC1,"[None, 111.708524671004, 94.9841548029958, None, None, None, None, None, 92.8117186449876, None, None, None, None]"
CNC(=O)N1NC2CC1C2,"[97.0825448990484, 100.696996739054, None, 77.1842345090638, None, None, None, None, None, None, None, None, None, None, 107.031072585078, 77.0838330690676, 107.412598057078, None, None, 109.549893711068, None, None]"
CCc1cc(C)nc(N)n1,"[None, None, None, None, 99.5248099269818, None, None, None, None, None, 100.651188581992, None, None, None, None, None, 92.2689233600739, None, None, None, None]"
CCC(=O)/C=C(/C)N,"[84.2719486640039, None, None, None, None, 106.159462584031, 111.621928429008, 100.105883261013, None, None, 89.4721157470012, None, None, None, None, None, None, None]"
N#CN(C#N)N(C#N)C#N,"[None, None, None, None, 19.30280434899, None, None, None, None]"
COC(=O)C1=NC[C@H](O)C1,"[93.4354625910179, 101.159470871992, None, 98.4743598609944, None, None, None, None, None, None, 97.9924329489983, None, None, 82.8908013548883, None, None, 104.638380767984, 89.0761575679665, None]"
CCC(=O)CN(C)C,"[83.5973764889592, 81.8610590859556, None, 75.5596137079922, 73.5566049799842, 79.3999687879984, None, 100.233267588012, None, None, 88.5841905119958, None, 81.7336747589919, None, 92.1114186010078, None, None, None, None, None]"
CN(C)[C@H](CCO)C(=O)O,"[78.50702348097, None, None, None, 87.1804528789729, 95.5118898719832, None, None, 110.263998952977, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)c1noc(N)n1,"[77.3147563810196, None, None, None, None, None, None, 119.57372247705, None, None, 101.526563636993, None, None, None, None, None, None, None, None, 99.1702673420208, None]"
COCCOC[C@H](C)CO,"[84.5116571019694, 85.3387139639858, 83.243461412961, 86.7462166509992, 86.7512367229865, None, None, None, 97.2996630129996, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(=O)c1=O,"[111.154434223976, None, None, None, None, None, None, 88.582935493999, None, None, 114.392380664041]"
CCCCc1cc(=O)c1=O,"[88.6557265380292, 87.7389358889897, 75.8181474159815, 109.167740729962, None, None, None, None, None, None, 99.9992067310325, None, None, 95.8193692820273, None, 97.2833477790408, None, 83.3934360639747, None, 113.817582420029]"
CC(=O)[C@]1(O)CC=NO1,"[None, None, None, None, None, None, None, None, None, 94.2436941830105, None, None, None, 84.8084688590047, None, 112.160331151005]"
COC(OC)[C@H](C)CO,"[None, 86.3697112510223, None, None, None, None, None, 95.449138971999, None, None, None, 91.7229905300254, None, None, None, None, 100.048152433016, None, None, 90.6631278290261, None, 101.377844004012]"
CC/C=C/CC(=O)NO,"[75.9179213469793, 99.678549631986, None, None, 75.345005629999, None, 80.4667340879803, 73.0922483200151, 100.469210972023, None, None, 83.6413021190266, None, 106.42238885501, 106.348970302017, 79.6390497170368, None, 84.3014415870364, 75.6154620090295]"
N#CCC(=O)NCC1CC1,"[None, None, 81.3013210580133, None, 104.008989241039, None, 91.7694261960152, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=NO[C@@H](CO)[C@@H]1C,"[107.029190057976, None, None, None, None, 98.9236563050014, None, None, None, 88.0338651189941, None, None, None, 94.2568718720129, None, 105.205021395016, None, 100.049407451013, None, None]"
CC1=NO[C@H](C)[C@H]1CO,"[106.461294412983, None, None, None, None, None, None, 95.081418698, None, 87.259519013023, None, None, None, 101.71607135505, None, None, None, 93.0319743040379, None, 103.113533898017]"
C/C(=N\O)C(C)(C)C#N,"[102.30718483302, None, 63.8477857319915, 84.290773933992, 69.455206155995, None, None, None, 89.1941292600253, None, None, 83.2026733280283, None, None, None, None, None, None]"
CO[C@@H]1CNC[C@@H]1N,"[81.835958726019, None, None, None, None, None, None, None, 94.648437488023, None, None, None, 86.7079386020245, None, 91.694125116027, 89.5116488140441, None, None, 99.5179073280349, None]"
CC1=NN(C)C(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 86.7957898620167, None, None, 92.8983148870186, None, None, None, None]"
C=C/C=C/CCCCCO,"[None, 115.304151241022, None, None, 69.2688359830018, 87.079423930014, 87.7006578399793, 85.7064342379848, 95.0023525639856, None, None, None, None, 106.906825802999, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)Nn1cnnc1,"[85.7497323590182, None, 74.1251281340113, 70.725911880997, None, None, None, None, None, None, None, None, 91.9012030860035, None, None, None, 86.0766645480131, 116.930027060019, None]"
O=C1COCC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 79.7438437200219, None, None, None]"
CCC(=O)[C@H](O)C(=O)O,"[83.7040530190109, 88.712829856992, None, None, None, None, None, 112.37619424703, 100.70264432004, None, None, 88.0552004250473, None, None, 107.984886265024, None]"
CC[C@H](C)[C@@H](NC=O)OC,"[87.5582132969822, None, None, None, None, 100.144788819022, None, None, 86.4757602720043, 98.9343239580458, None, None, 95.2602587630121, None, None, 98.2842246340107, None, None, None, 109.112519938031, 95.0607109010166, 95.8971803980092, None, None]"
CCOCCC1(O)CCC1,"[88.3156166599962, 86.9677273280106, 86.2165990550165, 88.2672984670111, 89.0039940330417, 100.233267588012, None, None, None, None, 101.423652161039, None, None, 94.3189952629987, None, 92.761517925043, None, 99.3961705820212, None, 104.882481769045, None, None, 97.8801088379966, None, None, None]"
CCOCCC1=CCC1,"[87.5011099779837, 85.9505352389749, 86.1155701059863, 71.8271901760345, 103.535847455021, None, None, None, None, 101.334545883014, None, None, 93.6544632320357, None, 93.8339308060106, None, 85.0663750580313, None, 110.015505389034, 90.7654117960176, None, 91.4286888090194, None]"
CCOCC=C1CCC1,"[88.1317565229967, 86.126237758995, 70.3657217150147, 96.4437407370204, None, None, None, None, None, 101.56044912305, None, None, 94.3980613970488, None, 80.058853238047, None, 107.724470030039, 86.4820353620241, None, 99.5925808990247, None, None, None]"
CCOC1=CN(C)CO1,"[89.777085121016, 34.8982855259589, 99.4959445129476, None, None, 53.2629639199633, None, None, None, 101.553546523996, None, None, 95.700142572043, None, 94.0309686320125, None, None, None, 86.9087414820169, None]"
COC1=CN(C)[C@H](C)O1,"[None, None, None, None, 53.9168282979889, None, None, None, None, 97.3668064760441, None, None, 98.3526231150163, 91.2052956050484, None, None, None, 101.870438569016, None, None]"
CN1CCCC/C1=C\C=O,"[72.9893368439896, None, None, None, None, None, None, 100.394537400997, None, None, 91.8083317540597, None, None, 87.4352215330431, None, 97.8255155550274, None, 97.4835231499991, None, 86.8817585950493, None, 109.539226058023, 85.2558827760166]"
CC1(C)OC(=O)C=C(O)O1,"[89.0491746810346, None, None, None, None, None, None, 118.579120712028, None, None, None, None, None, None, None, None, 119.487753744017, 82.1992864370647]"
CCOC1=CC(=O)NCC1,"[90.4679725300195, 68.67395745097, 104.975980609987, None, None, None, None, None, None, None, 101.585549483022, None, None, 98.7950169600052, None, 114.122551794009, 106.98714695501, None, None, 87.4804021810004, None]"
CN1C[C@H](O)C[C@H]1CC#N,"[79.7526288459998, None, None, None, None, None, None, None, None, None, 91.0534384269324, None, None, 89.5882049120291, None, None, 103.156204510016, 97.858146023052, None, None, 91.9005755770408, None]"
CN1C[C@H](O)C[C@H]1C(N)=O,"[78.8879214439714, None, None, None, None, None, None, 103.914862890991, None, None, None, None, None, 89.51666888596, None, None, None, 97.0028512559642, None, None, 110.195600471971, None]"
C[C@@H]1O[C@@H]1CCC(=O)O,"[None, None, None, None, 83.4273215499962, 95.5307151419714, None, 112.29336305899, None, 97.974862697007, None, None, None, None, 96.2561155459947, None, 93.4913108920196, None, 113.097202087993]"
CCCC[C@@H]1COC(=O)N1,"[89.098120383018, 87.4496542400067, 89.1213382160308, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](C)c1ccccn1,"[84.6572391900299, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(CN)CCNC1,"[None, None, None, None, None, None, None, None, 100.164241598008, None, None, 92.6899818990096, None, 97.1798087940168, None, 95.7741886340344, None, 89.2223671650254, None, 90.7170936030325, 89.4476428960273, None]"
CNCCOC(C)C,"[84.9013401909843, 85.081435274029, 79.039778622016, 87.2858743910278, 86.3697112510223, 85.6963940939745, None, 91.2799691760025, None, None, 94.7337787120216, 90.4133792470146, None, 94.2010235710112, None, 93.2836054130089, None, None, None, None, None, None]"
CC(C)NCCOC(C)C,"[81.7092019079823, None, 84.3660750140159, 85.2069370739975, 78.4787855760056, 87.5243278109965, 86.4795253259591, 85.7673026110095, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(C)(C)NCCO,"[89.0504296990314, 80.1918851459965, 83.1405499370425, None, 81.7211245789879, 85.5859525100036, 80.6311414460289, 98.3814885290148, 99.0278227990238, None, None, 96.0992382960341, None, None, None, None, None, None, None, 94.8730857100266, 89.2242496920206, None, 92.6316235620142, None, 104.690464015031]"
C=CCCNC(=O)NC,"[None, 100.15922152595, None, None, 95.895297871014, None, 95.0525532840015, 91.2655364690033, 109.42752945602, None, 104.404947420002, 85.084572819021, None, 91.1368971240071, None, 101.266147402008, 100.608517969992, 93.2610150889946, None, None]"
C=C(COO)CC(C)(C)C,"[None, 94.4055915049941, 57.1554022469806, 43.9852433549879, 98.4097264340149, 71.6577627459986, 86.3421008550207, None, None, 111.638871172001, None, 82.665525624029, None, 84.4495337110192, None, None, 100.534471908001, None, None, None, None, None, None, None, None]"
COCO[C@H](C)CC=O,"[85.4422529490097, 89.7814776840049, 91.0848138770316, None, None, None, 84.0755383470361, None, 96.6734090310113, None, None, 96.4500158270402, None, None, 101.009496221014, None, None, 90.3016826450113, None, 88.9243003900288]"
COCCN(N)CCOC,"[80.3054642750664, 83.3940635730445, 78.7511244819244, 64.5342805780061, 64.4188189220122, None, None, None, None, 95.1993903900231, None, None, 91.3985683769885, None, 89.0629798790354, None, 81.3904273360381, None, None, None, None, None, None, None, None]"
Nc1ccc(CO)cc1O,"[106.344577739028, None, None, None, 98.8471002070164, 84.0002372670122, None, None, 113.213291253021, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](O)[C@@H](O)CO,"[None, None, None, None, None, None, 97.6611081969788, 109.428156965018, None, 107.422010692018, None, 103.050155488999, None, 104.864911517018, 93.3733391999964, None, 104.238030025996]"
CC/C=C\C=C\[C@@H]1CO1,"[70.6838687780319, None, None, 115.862634251003, None, None, None, None, None, 100.494938841029, None, None, 78.4342324370111, None, 106.510867624036, 97.8932865270346, 106.343322721031, 109.02404116904, None, 102.359895589029, None]"
CC(C)[C@@H]1NC1(C)C,"[85.2401950509848, None, None, None, None, 93.6594833039874, None, None, None, None, None, 94.0121433620244, None, None, None, None, 92.7075521510009, None, None, None, None, None, None]"
C=CC[C@](C)(O)CC=O,"[None, 101.309445523006, None, None, None, None, 83.5327430620154, None, 109.686063164009, None, 105.467947666029, 86.2919001350048, None, 100.694486703025, None, None, 105.593449466034, 90.0751518960125, None, 88.2177252560293]"
OOC1(O)CCCCC1,"[None, 75.6436999140296, 102.970461846021, None, None, None, None, None, None, None, 103.112278880056, None, None, None, None, 97.6717758500232, None, None, None, None, None]"
C=CCCCC(=O)NN,"[None, 101.233516934019, 76.7663135150132, None, 91.6345117609991, None, 83.3871609740262, 82.599637179017, 109.400546569017, None, 105.732756464039, 85.9894407970193, None, 98.4511420280173, None, 93.9362147730377, None, 82.0537043490399, 86.2517395590348, None]"
C=CCC(=O)NN,"[None, None, 75.789282001983, None, 82.0932374160471, 81.1180884300123, 109.531695950007, None, 105.527561021022, None, None, 80.6524767520107, 84.7626607020134, None]"
C=CCCCCC(=O)NN,"[None, 98.2415540220471, 75.0576065080112, 89.0818051490236, None, 90.398319031017, None, 82.1810886760037, 81.21786236101, 109.549266202034, None, 105.52442347603, None, None, None, None, 96.8472290240361, None, None, None, 80.7189927060211, 84.8856524659882, None]"
C=CC[C@](C)(O)CCO,"[None, None, None, None, None, None, 87.8531425269867, 96.825893717983, 109.598839413016, None, 105.188078651987, 85.4453904940018, None, 99.7758135269901, None, None, 105.830647868005, 98.4674572620118, None, 90.3964365040217, None, 104.244932625014]"
C[C@@H]1CCC[C@H]2OCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 99.6277214030073, None, None, None, 99.5379876160198, None, 98.592959062016, None, 101.508365876003, None, None, 93.0671148080205, None, 94.627729691004, None]"
CC[C@@H]1C(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.7808335990131, None, None, 96.864171767029, None, None, None, 100.369437041025, None, None]"
C[C@@H]1C=C(CO)CC1,"[None, None, None, 100.841323809011, None, None, None, None, 100.938587704015, None, None, None, 112.396902044014, 80.3230345270221, None, None, 85.0356271170376, None, 95.5476578850356, None]"
COC1=NC=NC(C)=CC1,"[71.6508601469803, 105.567721596992, None, None, None, None, 98.1806856489867, None, None, None, 98.6130393500366, None, None, 102.211803465011, 90.6160646540023, None, None, 109.814702509006, 82.337965926, None]"
C#CCO[C@H](C)CCO,"[None, 119.812803406017, 72.2463661880106, None, None, None, 86.9382344050137, 97.3040555760242, 131.973927826025, 83.1982807650394, None, None, 101.444987467021, None, None, 98.1424076000477, None, 92.0285874130386, None, 105.692595888033]"
Cn1c(N)nnc1N,"[58.9833359640383, None, 113.562186257032, None, None, None, None, None, None, None, None, 81.060357602051, None, None, None]"
CO[C@](C)(CO)C(C)=O,"[81.8861594460349, None, None, None, 97.051796958019, None, 85.3048284780357, None, 95.2364134210367, None, None, 100.309823686033, None, None, 92.0932208400181, None, 108.170628929019, 93.7398044560342, None, None]"
O=C(O)C1(CO)CCC1,"[None, 111.325744180972, 93.9362147730377, 79.1546127689045, 95.2659063439979, None, None, None, None, 109.895651170015, 95.3600326940099, None, 105.135367896013, None, None, 95.79175888599, None, None, None]"
CON(C)C(=O)[C@H](C)N,"[None, 61.0120725609813, None, 74.8335857949704, None, None, None, None, 97.0329716879952, None, None, 93.1235906179849, None, None, None, 101.204024010987, None, None, 103.197620103983, None]"
CNCc1ncoc1C,"[83.8006894050166, None, 101.524053601035, None, None, None, None, 114.654051917022, None, 91.433081372044, None, None, 93.3193734260256, 79.4752698680223, None, 116.689063604021, 87.77156635705, None, None]"
CCC/C=C/CCOC,"[89.4959610890123, 73.8201587599965, 99.4877868959682, None, 100.616675587007, 72.1346695859716, 86.0270913370313, 85.7811078089746, 100.019914528016, None, None, 97.191103956024, None, 83.976391925001, None, 106.05090352702, 106.694100252001, 85.3644418330278, None, 93.8690713100289, None, 95.2910067040059, None, None]"
CCC1C(=O)OC1=O,"[None, 89.2738229030025, None, None, None, None, None, None, 100.898427128009, None, None, 97.685581048024, None, None]"
CC1C(=O)OC1=O,"[90.6185746900316, None, None, None, None, None, None, None, None, None, None]"
COCO[C@H](CO)CCO,"[85.3851496300112, 89.6220903980149, 89.1602437739682, None, None, 96.3646746029703, None, 87.2934044989731, 96.6627413779312, 96.8202461371042, None, None, 97.0555620120095, None, None, 94.4451245719656, None, 103.760495676989, 98.801292050025, None, 90.4547948409814, None, 109.88372849901]"
NCCc1cccnn1,"[87.0380083359402, 72.7797488380194, 100.703271828967, None, None, None, None, None, None, 97.4063395430156, None, 90.0299712479839, None, 88.2861237369993, None, 110.636111790001, 110.776673806002, 107.926527927993]"
C[C@](O)(C=O)CO,"[None, None, None, None, None, 98.342582971006, 102.691847850011, None, None, 106.780068985034, 91.5290902490156, 92.6623715030436, None, 106.596836357033]"
CCC=C1CCC(C)CC1,"[74.1721913090351, 98.1995109189749, None, None, None, None, 88.6500789570078, None, None, None, 99.9458684660245, None, None, 82.4986082300224, None, 106.104869301027, None, None, None, None, 95.5093798360252, 100.425912851025, None, None, None, None, None, None]"
CC(C)CN1O[C@@H]1C,"[88.6914945510102, None, None, None, None, None, None, None, None, None, None, 95.4365887920307, None, None, None, None, None, None, 99.9207681060165, None, None]"
CON(C)O,"[53.0188629190088, 45.4805973019935, 61.2919415749881, 53.9218483699762, 96.177049412016, None, None, 98.773681653952, None, None, 71.0547265969516]"
CC(C)CCc1nn[nH]n1,"[87.9309536430399, None, None, 81.3452466879738, 113.033196170012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OOCCCCCCOO,"[40.5232762019894, 69.9038750910036, 87.0116529579711, 88.7498528880056, 87.5814311300306, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCC(=C)C1(C)CC1,"[None, 85.9110021720034, 80.9888215760176, None, 102.214941010003, 84.3654475049818, None, None, None, None, None, 106.053413563014, 74.9797953920293, None, 108.431672673037, None, 97.5726294280238, None, None, None, None, None, None]"
C=C/C=C(C)/C=C/OC,"[None, 115.696971874993, None, 93.4856633109982, None, None, 100.602242880008, 54.9892411790279, 110.234506030016, None, None, None, 86.653972828018, None, None, 108.451125452024, 107.688702017023, 97.5469015590174, None, None]"
COc1cncnc1C#N,"[72.8550499180076, 104.569354778015, None, None, None, None, None, None, None, None, 98.0827942450199, None, None, 104.61390791701, 109.275672278047]"
Cc1cnc(C#N)nc1C,"[None, None, None, None, None, None, None, None, 101.818982830968, None, 89.787752773989, None, None, 106.709787976962, 92.0574528269657, None, None]"
C=C=CCCC(=O)OC,"[None, None, None, 73.2767359660131, 94.1056422030023, None, None, 93.1405333610135, None, None, None, 85.5131614660091, None, 92.5299671039855, None, 98.215826153005, None, None]"
C=C[C@H](C)CCC(C)=O,"[None, None, None, None, 84.561857822021, 84.2970490239762, 85.3544016890175, None, 109.413724258019, None, 105.732756464039, None, 100.648051037035, None, None, 97.9234069590299, None, 90.3274105140176, None, 95.0657309730396, None, None]"
CC(=O)CCC(=O)NO,"[88.5201845940147, None, 87.2231234910079, None, 92.3586571470257, None, 82.7929099509928, 77.5299919680112, 95.0067451270458, None, None, 91.0910889670157, None, 94.7889995040249, None, 88.7912684820437, 80.8526521230404]"
OC[C@H](O)C1OCCO1,"[96.9978311839769, None, None, None, None, None, None, None, None, 104.856126391005, 93.9857879840196, None, None, 105.912851547012, 93.8929166520044, None, None, None, None]"
CN1C(=O)C(=O)N=C1N,"[None, None, None, None, None, None, None, 118.490641943038, None, 95.1868402100548, None, None, 106.804541836043, None]"
CCc1cccc(N)c1O,"[78.4430175630246, 101.259872311989, None, None, None, None, 105.87331848004, None, 113.023783535, None, 100.67440641504, None, None, 86.7593943400372, None, 110.986261812044, 111.595573051039, 111.398535225037, 83.5785512190424, None, 75.1931484520257]"
CCCCC/N=C(\N)NO,"[88.9801486910305, 87.4232988620018, None, 77.1070509019733, 84.2148453450054, None, 102.824879758032, 76.1281368620192, 56.9056536650048, 99.9640662270142, None, None, 96.9168825230386, None, 97.3021730489933, None, 98.5157754549968, None, 86.0710169670274, None, 100.687584104007, None, 79.9000934610198, None]"
CC[C@H](C)C1C=CC=C1,"[88.5728953500243, None, None, None, None, None, None, None, None, 99.3271445920171, None, None, 96.3546344590313, None, None, 99.610151151016, None, None, 76.3214096340307, None, None, None, None]"
CCC[C@H](CN)CCN,"[89.8228932779716, 86.0189337199806, None, None, 86.7581393220047, None, None, 86.6978984580142, 100.074507811021, None, None, 96.1688917950009, None, 96.172029339993, None, None, 90.9756273109862, None, 100.924154997016, None, 95.4566690800156, None, 91.2580063609866, None, 100.305431123008, None]"
CC(=O)C1=C(C)C[C@@H]1C,"[None, None, 98.2547317109781, None, 103.639386439973, None, None, None, None, 94.4488896260275, None, None, 84.0203175550328, None, None, 86.0220712650083, None, None, 98.9487566650094, None, None]"
C[C@H](O)C1=CCC(=O)O1,"[None, None, None, None, None, None, None, None, None, 102.220588590989, None, None, None, None, 117.921491280012, 76.3377248679895, None]"
C=CCO[C@H](C)C(C)=O,"[None, 96.3847548910266, 70.1812340689811, None, None, None, 83.8182596570079, None, 109.649040133031, None, 107.222462830023, 80.1404294080194, None, None, 100.662483744034, None, None, 93.8226356440035, None, None]"
C[C@@H]1C(=O)N(C)C(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, 100.670013852051, None, None, None, 94.8655556020813, None, None, None, 99.1250866940636, None]"
CN[C@@H](C)CN1CCCC1,"[82.9485321829922, None, None, None, 77.3574269929832, None, None, None, None, None, 90.4334595349996, None, None, 93.5967324040388, None, 97.9171318690101, None, None, 91.6138039639801, None, 89.5354941560552, None, 95.7302630040383, None, None, None, None, None]"
C#C[C@@](C)(N)C(=O)OC,"[None, None, None, None, None, None, 100.258367947985, None, 131.786930143997, 102.249454004987, None, None, 103.418503271996, None, 98.5189129999889, None, None]"
Cc1nc(CO)[nH]c1C,"[108.665106020983, None, None, 105.320483051009, None, None, None, 111.478856377013, None, 89.8291683680271, None, None, 80.3042092569983, None, None, 86.9965927420091, 86.6652679900252, None, None]"
CC[C@]1(C)CO[C@H](O)C1,"[90.0155385410203, None, None, None, None, None, None, None, None, 99.5775206829914, None, None, 97.6661282690018, None, 100.281585780997, None, None, 95.0305904690213, None, None, 103.587930701996, 98.583546427004, None]"
NCC(CN)CN,"[85.8670765420429, 80.7177376880243, None, None, None, None, 97.7451944030162, None, 90.0274612120259, None, 92.2764534680192, None, None, None, None, None, None, None, None]"
CC[C@@H]1OC(=O)[C@H]1CC,"[90.6235947620189, None, None, None, None, None, None, 89.8950568130035, None, 100.048152433052, None, None, 98.010630709988, None, None, None, 97.6774234310089, None, 100.039367307038, None, None]"
CCOC1=NOC(=O)OC1,"[91.9087331939489, 74.8084854349624, None, None, None, None, None, None, None, None, 101.716698864012, None, None, 97.241932184967, None, 86.922546679982, None]"
CN(CC1OCCO1)N=O,"[71.0616291960055, 72.0857238839881, 77.5255994050223, None, None, None, None, 46.871157246014, None, None, 91.4920672180021, None, None, 91.9852892919696, None, 91.9269309549743, None, None, None, None]"
CC(=O)N(C)C(=O)CN,"[None, None, None, 95.9385959920473, None, None, 77.7496201180274, 84.1451918460386, 97.0806623720175, None, None, 95.1560922690255, None, None, 76.1940253070313, None, 102.091949246028, None]"
N[C@@H]1C(=O)N[C@@H]1CCO,"[None, None, None, None, None, None, None, 98.2653993639869, None, 98.3915286730251, None, None, None, None, 97.497955857034, None, 91.1343870880134, None, 107.536844839014]"
OCCC1COCOC1,"[96.8127160290162, 92.4571760600266, 93.9682177319926, None, None, None, None, None, None, None, 94.3886487620012, None, 99.2035253190082, None, 98.5025977660301, None, None, 95.3098319740297, None, None, None]"
CCC(C)(C)N(C)N=O,"[88.4850440899964, 75.4328568899555, 77.8701018459729, None, 66.7004416459945, 67.3022227769733, 46.5963083039588, None, 99.3014167230107, None, None, 95.3204996270027, None, None, None, None, None, None, None, 95.1084015850032, None, None]"
CC(C)C1=NCOC1=O,"[None, None, 105.508735750998, None, None, None, None, None, None, None, None, None, 83.3758658120191, None, None, None, 77.1666642570011, None]"
CC1=NCOC1=O,"[108.881596626007, None, None, None, None, None, None, None, None, None, None, None]"
O=N/C=C/N=O,"[None, 49.5430905680096, None, None, None, None, None]"
C/C=C(\C)C(=O)C#N,"[101.068482066972, None, None, None, None, None, None, None, None, None, 107.678661873012, 87.0129079760036, None, None]"
CC[C@@H]1NC(=O)C1(C)C,"[88.156856882969, None, None, None, None, None, 86.5178033749695, None, None, 99.7701659460044, None, None, 95.7603834359979, None, None, 108.065834925998, None, None, None, None, None, None]"
CC[C@H]1C(=O)N[C@H]1C(C)C,"[88.0846933479728, None, None, None, None, None, None, 86.7229988179865, None, None, 100.420892779002, None, None, 95.5790333350277, None, None, 108.025674350028, None, 93.8615412020479, None, None, None, None, None, None]"
CCC1=CC(=O)NC1,"[77.0926181950097, 106.293122001015, None, None, None, None, None, None, 100.912232326046, None, None, None, None, 117.789086881026, None, None, None]"
CCCC(=O)N1CCCO1,"[None, 84.381762739012, 89.2851180650096, None, 74.3209109420163, None, None, None, None, None, 100.063840158012, None, None, 97.6410279089938, None, 92.0103896520132, None, 91.2793416670041, None, None, None, 94.9552893890331, None]"
COC(=O)[C@H](C=O)C(C)=O,"[95.7083001889867, 102.459042010993, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)CC(=O)CC#N,"[87.5864512019823, None, 77.6090581019899, 81.6690413320124, None, 77.5456796930073, None, None, 95.3782304549997, None, None, 92.8776070899996, None, 90.160493120011, None]"
CC(=O)Cc1ccno1,"[86.2542495949928, None, 71.1300276770112, 104.085545338988, None, None, None, None, None, 94.7613891080232, None, None, 81.8340761990237, None, 120.478590455012, 115.570215056992]"
CCN(O)CCOC,"[86.2975477159905, 68.5189627279689, 63.1983139169904, 68.233446133012, 81.336461561996, 85.2841206810166, None, 100.844461354003, None, None, 95.020550325011, None, 71.1626581450001, 93.7266267670319, None, 94.6189445650262, None, 95.3782304550353, None, None]"
CCCCON=C(C)C,"[89.0567047889799, 88.304321497989, None, None, 54.9126850809715, None, 98.775564180983, None, 100.225737479996, None, None, 96.8629167489965, None, 98.1009920060096, None, 94.5976092590087, None, 87.5011099780194, None, None, None, None, None]"
CCCCCON=C(C)C,"[89.3522615279828, 87.3530178540009, 88.5741503680212, None, None, 53.4888671599993, None, 98.7830942889996, None, 100.152318927038, None, None, 97.1735337040327, None, 97.1346281460239, None, 98.0300834890459, None, 94.6070218940206, None, 87.4785196540408, None, None, None, None, None]"
CC(C)=NOCC(C)C,"[98.8496102429744, None, None, 53.2930843519942, None, None, 88.7736982300167, None, 87.4691070189932, None, None, None, None, None, 95.1447971070183, None, 95.8582748400004, None, None, None, None, None, None]"
COn1nnnc1C(N)=O,"[74.2807503659394, 69.5104269479983, None, None, None, None, 111.145021589035, 110.228858448994, None, None, 101.293130289012, None, None, 119.725579655059, None]"
CCNC(=O)NC(=O)CC,"[83.8170046390467, None, 101.455027611031, None, 107.366162391017, 104.655323511012, None, 89.1627538099975, 86.7619043760309, None, None, None, None, None, None, 115.517504301018, 91.5711333520521, None, 100.548904615071, None, None]"
C=C(C)CC(=O)/C=C/C,"[None, 100.050034959975, 90.8287902049645, 70.6863788139898, None, 96.579910189962, None, 101.612532369954, 110.40016840599, None, 88.6544715199967, None, None, 81.6094279769845, None, 106.883607969987, 104.783962856009, 83.8201421840032, None, None]"
C=CCC(=O)/C(C)=C/C,"[None, 93.8458534770162, 67.79230730602, None, 93.3921644700202, 101.254224731003, None, 100.056310050031, 109.438824618027, None, 107.47409393903, 80.2376933030235, None, 87.9980971060131, None, None, 103.982006354036, 82.8832712470143, None, None]"
CCn1cc[nH]c1=O,"[84.2255129980141, 73.7166197749726, None, None, None, None, None, None, 100.850736444023, None, None, None, None, 115.572097584023, 115.359999542023, 84.9810338340328]"
C[C@H](O)CN[C@H](C)CO,"[None, None, None, 85.5056313579924, None, None, None, 96.5566923570206, 101.577391866043, None, None, None, 103.11227888002, 90.2169689300468, None, 94.191610936035, None, 101.208416574047, None, None, 92.4458808980195, None, 105.758484333045]"
CC[C@H](N)[C@H](C)N,"[89.0485471720005, None, None, None, None, None, None, None, None, 97.9698426250197, None, None, 99.7180826990289, None, None, 100.432187941045, None, None, 99.3647951320291, None]"
CC(C)C[C@H](N)[C@H](C)N,"[87.5732735129799, None, 85.4309577870026, None, None, None, None, None, None, None, None, 95.1297368910206, None, None, None, 97.2482072750225, None, None, 99.4626865359959, None, None, 100.245190259018, None, None, 99.1269692210231, None]"
CCC/N=N/C1CC1,"[90.3462357840771, 75.3343379770616, 55.3092707691116, None, 63.5898795330719, None, None, None, 100.260250475122, None, None, 97.8299081181233, None, 82.3530261421046, None, 106.811444435097, None, None, None, None]"
CC/C=N/NC1CC1,"[72.2036955759757, None, None, 56.8811808139596, 83.4310866039867, None, None, None, 100.331786501013, None, None, 80.4635965430239, None, 99.9063353990173, 81.7537550470125, 98.6657501060105, None, None, None, None]"
CCC1=C(C)C=NC1=O,"[None, None, None, None, None, None, None, None, None, 100.956785465005, None, None, None, None, 81.3546593229857, None, None, 106.046510963996]"
CN(C)N1C2CCC1CC2,"[62.5444495389648, None, 56.9997800149812, None, None, None, None, None, None, None, None, 92.9234152469909, None, None, None, None, None, 103.422895834985, None, None, None, None, None, None, None, None, None]"
CO[C@H]1C(=O)OC[C@@H]1C,"[86.2435819420198, None, None, None, None, None, None, None, None, 96.2994136669924, None, None, None, 96.336436698006, None, None, 100.796770670016, None, None]"
C[C@H](N)N(C)C,"[None, None, None, 78.9443972540072, None, 100.582162592023, None, None, None, 99.5204173640285, None, 90.4284394630479, None, None, None, None, None]"
CC(C)[C@H](CO)C(=O)O,"[87.0913466010195, None, None, None, 93.4812707480093, None, None, 109.588171760007, None, None, None, 92.6347611070063, None, None, None, None, 92.2952787380073, None, 104.515389004009, None]"
CC(C)(C(N)=O)C(=O)O,"[None, None, 75.0594890350064, 104.111273207995, None, 84.3290519830024, None, 110.892135461996, None, None, None, None, None, None, 116.552894150901, None, 111.428655656997]"
C=CCC(C)(C)OC=O,"[None, 101.044636725033, 73.126761315035, 88.1097937080164, None, 94.8065697560162, 100.728999698045, None, 109.482750248023, None, 105.202511359022, 86.3013127700167, None, None, None, None, None, None, None, 96.6539562520247]"
CN1C(=O)C=C(O)C1(C)C,"[95.6053887129968, None, None, None, None, 118.614888724974, None, 68.1512424539699, None, None, 91.4581817320163, None, None, 118.226460653956, 84.1790773319887, None, None, None, None, None, None]"
CN1CCN(N=O)C1,"[79.7814942600339, None, None, None, 44.2720149680129, None, None, None, 92.6680190840294, None, None, 91.3113446260303, None, 89.5637320610552, None, 84.6195886500179, None]"
C#C[C@H](O)CC=C,"[None, None, None, None, 101.164490944015, None, 130.112736132015, None, None, 86.2423269239872, None, 105.281577493001, 109.539853567022, None]"
C=C[C@H](O)/C=C/CCC,"[None, None, None, None, None, 100.557689741014, 74.3547964280021, 89.650328303015, 109.776424460031, None, 108.040107057027, None, 105.273419876021, 109.089302105018, 106.11741948103, 84.0855784910107, None, 97.660480688016, None, 99.9697138080356, None, None]"
CC(=O)C1=N[C@@H]1C(C)=O,"[None, None, None, None, None, None, None, None, None, 94.1106622750253, None, None, None, 94.770174234001, None, None]"
CC(=O)c1ncc(C)o1,"[None, None, 103.143026821014, None, None, None, 114.982866633012, None, None, 94.280717214024, None, None, 117.405051372996, 87.7646637579961, None, None]"
CC(=O)O/C(C)=C/C#N,"[None, None, None, 103.082785957023, 105.712676176018, None, None, None, 96.8811145100219, None, None, 87.9083633190256, None, None, 106.51337766003]"
CC[C@]1(C)N=C1N(C)C,"[85.2408225599833, None, None, None, None, 91.1758026820158, 82.624737539025, None, None, None, None, None, 93.8960541970321, None, 95.9097305780132, None, None, 92.2632757790168, None, None, None, None, None]"
C#CCC[C@H](C=C)CC=O,"[None, 124.838522986991, 80.2358107759926, None, None, None, None, 84.2355531419888, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOc1ccc(O)cn1,"[None, 72.3593178079751, 103.688332141992, None, None, None, 111.91183758699, None, None, None, 101.370941405029, None, None, None, None, 113.495670303022, 111.234755376023, 82.6228550120298, 105.365663699038]"
CNC(=O)C1(C(C)=O)CC1,"[95.9593037890307, 95.6944949909859, None, None, 91.1124242729975, 80.2646761899911, None, None, None, None, 92.5374972120379, None, None, 106.500827480026, 94.2763246510351, None, None, None, None, None, None]"
C=C(/C=C/C)CO,"[None, 113.838290216977, None, 101.418004579982, 94.8316701159885, 84.7689357919975, 110.877702754997, None, 102.034218417995, 105.777937111996, 82.5299836800145, None, None, 82.1905013110156, None, 105.462300085008]"
CNC(=O)c1ccno1,"[None, None, None, 108.022536805, None, None, None, None, None, 92.0888282770292, None, None, None, None, 115.99943121305]"
C=CC(=O)NCCCC=O,"[None, 99.7036499919583, None, None, None, 83.1054094329885, None, 85.4748834169987, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCOC[C@H](C)CO,"[88.7291450909509, 88.5283422109585, 86.5711416399775, 87.0273406829671, 88.7222424919683, None, None, None, 97.5381164329683, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCn2nccc21,"[68.0495859960125, None, None, None, None, None, None, None, None, None, None, None, None, 90.3556484190177, None, 91.7029102420405, None, 114.62267646703, 119.949600368028]"
C[C@@H]1COC(=O)C[C@H]1C,"[None, None, None, None, None, None, None, None, None, 101.436202341078, None, None, None, 95.6380191810215, None, 91.1732926460222, None, None, 100.444110612015, None, None]"
CCOC(=O)[C@@H]1C=N1,"[None, None, 101.370313896031, None, None, None, None, None, 101.547271434012, None, None, 96.0854330980333, None, None, None]"
CCOC(=O)C1=CCCO1,"[89.9534151501058, 93.0947252040935, None, None, 107.278311131096, None, None, None, None, None, 101.537858799143, None, None, 95.7923863951311, None, 117.870035542107, 75.7597890791288, None, None, None]"
CCOCn1cccn1,"[90.9856674549965, None, 82.9403745659772, 98.7153233169924, None, None, None, None, None, None, None, None, 98.7084207180098, None, None, None, 118.505702159035, 118.960018674994, 115.417102861022]"
CCCOC(=O)C[C@H](C)O,"[90.4824052370187, 88.5973682009982, 94.6227096190167, 104.820358378024, None, 96.8227561730266, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CCC(=O)NCCCO,"[None, None, 82.0612344570209, None, 102.912103508955, 103.327514466976, 85.2841206810166, 89.0397620460227, 96.8535041139846, None, None, None, None, None, None, None, None, None, None]"
CCN1C2CCC1CC2,"[81.2486103019681, 79.5430408399939, None, None, None, None, None, None, None, None, 99.7105525910122, None, None, 89.544279282033, None, 104.762627550027, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CO[C@@H](O)C(C)(C)C1,"[None, None, None, None, None, None, 87.5770385670061, None, None, None, 101.217201699989, None, None, None, 94.8228849900463, None, None, 103.289863927035, None, None, None, None, None, None, 97.8242605370306, None]"
C[C@H](CCO)CCC=O,"[None, None, 88.0746532040338, 97.607142423008, None, 84.8542770159961, 86.433089660005, None, 99.7525956940487, None, None, None, 97.6240851660366, None, 93.1662612300555, None, 106.073493850999, 96.1575966330294, None, 87.7558786320182, None, 91.519050105041]"
C=CCC[C@H](C)CC=O,"[None, 98.7925069240115, 74.6371754780026, None, None, None, 83.882265574989, None, 109.582524179021, None, 106.245431317028, 83.1380399010131, None, 97.3272734090012, None, None, 99.937083340011, None, None, 88.2817311740104, None, 87.2030432030229]"
C=CCC[C@H](C)CC(=O)O,"[None, 98.8006645409909, 74.3108707979703, None, None, None, 94.8040597200225, None, 110.41020855, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(/C=C/CCC)CC,"[None, 111.480738904044, None, 99.1244591850295, 69.4288507779902, 89.5944800020133, 96.5359845600015, 78.8559184850165, 110.824364490025, None, None, 105.316717997019, 79.2663093710505, None, 97.0988601330429, None, 99.5580679040405, None, None, 87.7960392080239, None, 99.409975780022, None, None]"
CCC/C=C\C#CC(C)=O,"[89.8197557330152, 69.9358780499942, 102.979246971999, None, 139.657775531029, None, 111.36088468499, None, None, 99.5944634260199, None, None, 96.7179621700414, None, 79.0127957350128, None, 107.631598697989, None, 94.6879705549946, None, None]"
CC(C)[C@H](O)[C@H](C)N,"[87.4791471630035, None, None, None, None, None, None, None, None, None, 95.6097812760214, None, None, None, None, 105.290990128048, None, 101.579901902037, None, None, 100.418382743044, None]"
CCCOC(=O)[C@H](O)CO,"[90.6261047979769, 89.2098169849857, None, 105.525678493955, None, None, None, None, 97.9510173549602, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOc1nccn1OC,"[90.3330580950034, 58.5892603119988, 110.265253970974, None, None, None, None, 36.9477299199924, 59.4025119759787, None, 101.418632089016, None, None, 96.2347802399773, None, 115.408317735044, 119.653416120027, 98.8113321940353, None, None]"
COn1cc[nH]c1=O,"[57.2043479489998, 36.2129168809928, None, None, None, None, None, None, 98.981387133034, None, None, 113.33314547204, 115.682539168029, 85.0902204000068]"
COC(=O)N1[C@@H](C)[C@H]1C,"[None, 100.863286624027, None, 92.4521559880036, None, None, None, None, None, 98.1367600190263, None, None, None, 98.5044802930253, None, None, None, 98.5264431080412, None, None]"
C=CC[C@H](O)[C@H](O)CC,"[None, 99.9239056510086, None, None, None, None, None, 89.7645349409763, 109.694848290023, None, 104.663481127992, 84.5775455470171, None, None, 104.400554857013, None, 105.278439948009, 97.1101552950143, None, 99.8799800210125, None, None]"
CC[C@H](NC)C(=O)OC,"[90.251481925031, None, None, 84.6697893699982, None, None, 100.093333081009, None, 99.8611547510243, None, None, 98.1518202350239, None, None, 97.026696598011, 91.2849892480255, None, None, 97.9836478230205, None, None]"
CO[C@@H]1CC=C[C@@H](C)O1,"[86.6571103730101, None, None, None, None, None, None, None, None, 95.5074973089943, None, None, None, 85.8520163260096, None, 108.088425250012, 109.741283956013, None, 102.007235530992, None, None]"
C[C@@H]1CCC[C@@H](CCO)O1,"[None, None, None, None, None, None, 87.5833136569902, 97.5280762889936, None, None, 102.101361880969, None, None, None, 98.3695658580092, None, 98.0043556199682, None, 98.8000370319925, None, None, 97.5293313070261, None, 91.9821517470132, None, 104.42377268999]"
CC(C)C(=O)OCC=O,"[82.1823436940005, None, 95.3939181800314, None, 101.433064796015, 85.4955912140178, 82.0279764800335, None, None, None, None, 88.2108226570467, None, None, None, 86.5479238070361, None, 91.0145328690306]"
C=CCCC(C)(C)CC=C,"[None, 98.6343746560184, 73.8170212149687, 84.6729269150259, 86.0170511929853, None, 71.1181050060056, 99.204780337005, None, None, None, 105.981250028018, 82.8362080720261, None, None, None, None, None, None, None, None, None, 85.2075645830316, None, None, None, None]"
CC[C@H](O)[C@H](C)C(C)=O,"[90.6719129550039, None, None, None, None, None, 87.0756588760235, None, 101.230379389027, None, None, 97.9704701340181, None, None, None, None, 99.8191116480235, None, None, 94.6082769120174, None, None]"
CC[C@H](O)[C@H](C)[C@H](C)O,"[88.9901888350408, None, None, None, None, None, None, None, 98.8358050450092, None, None, 97.6717758500232, None, None, 103.567850414011, None, 98.0953444250239, None, None, None, 100.379477185035, None, None, 103.222092955028]"
C[C@H](O)CCNCCO,"[None, None, None, 82.3900491730111, 81.9489103459835, 82.8380905990214, 79.0680165270161, 94.0303411230141, 100.881484385052, None, None, None, 103.791871127016, 97.2488347839852, None, 88.9243003900645, None, 90.8664407450122, 89.5179239040639, None, 92.5343596670101, None, 100.748452477031]"
CO[C@H](C)c1cnc[nH]1,"[None, None, None, None, None, None, None, None, None, 95.7528533280169, None, None, None, 101.365921333042, None, None, 116.246042250033, 116.449355166019, 97.1873389020335]"
CCO/C(C=O)=C/N(C)C,"[88.4310783159543, 52.4798326879786, 91.3383275129622, 92.8179937350074, None, None, None, 61.4852143469995, None, 101.416122053022, None, None, 94.0309686320125, None, 84.4313359499582, 97.5186636540174, 89.3867745230026, None, None, None, None, None]"
CC1=C(C)COCOC1,"[98.9481291559753, None, None, None, None, None, None, None, None, 85.7020416750316, None, None, None, None, None, 83.8527726519921, None, 95.7440682020391, None, None, None]"
CC(C)CCCC(=O)CO,"[86.2994302429858, None, 85.8137382770349, 88.0156673580044, 82.0480567679829, 87.4408691139932, None, 82.9554347820105, 91.4807720559949, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOc1n[nH]c(C)c1C,"[89.3911670860272, None, None, None, None, None, 110.895900516022, None, 111.664599041008, None, 101.293130289047, None, None, 95.5275775970506, None, 95.7384206210177, 88.907357647036, None, None, 89.4055997929908, None, None]"
COC[C@@H]1CCCNC1,"[84.3886653380302, 86.409871827028, None, None, None, None, None, None, None, 95.654334415016, None, None, 94.4049639960314, None, None, 98.3174826110337, None, 99.2512160030305, None, 91.1720376280254, None, 95.2345308940058, 90.4560498590139, None]"
CNC(C)(C)CN,"[81.6997892730417, 83.1323923200274, 81.6627662419925, None, 73.9858211360063, 88.223372837015, 90.8294177140343, None, None, 94.9898023840173, None, None, None, None, None, None, 91.1707826100285, None, 97.9911779310372, None]"
CNC1(CN)CCCC1,"[82.4276997129874, 80.9530535630009, 73.3175240510171, 88.2070576030206, None, None, None, None, None, 90.6141821270427, None, None, 95.180565120035, 88.8220164230374, None, 98.2622618190305, None, None, None, None, None, None, None, None, None]"
CN(C)[C@@H]1CC=CCC1,"[77.8594341929642, None, None, None, None, None, None, None, None, 89.7287669279953, None, None, None, None, None, None, 83.0470510959932, None, 107.250700734987, 108.17000142002, 83.481914833001, None, 96.8748394200021, None]"
CC(C)[C@H](N)c1ccco1,"[88.8195063870081, None, None, None, None, None, None, None, None, None, None, None, None, 97.0078713280586, None, None, None, None, 100.017404492058, None, 118.286701518018, 118.116019070021, 117.769634102039]"
CCC[C@@H]1CCNC1,"[88.7278900730254, None, None, None, None, None, None, None, 99.9941866590452, None, None, 96.7242372600256, None, 97.4992108750308, None, None, 95.9900517300244, None, 88.6387837950363, None, 90.3129778070184, 88.7831108650286, None]"
CCOC(=O)/C=C/C(N)=O,"[None, 98.1913533019955, None, None, 103.786851054993, None, 99.2236056070289, 91.0810488229697, None, 101.566724212892, None, None, 95.5376177409896, None, 113.673255350001, None, None, None]"
NC[C@@H]1CC[C@H](O)C1,"[90.9404868070036, None, None, None, None, None, None, None, 97.9892954040062, None, 93.4637004960179, None, None, 99.1759149230066, None, 100.590320209003, None, None, None, 96.7022744450097, None]"
NC[C@@H]1CCC[C@H](O)C1,"[87.0474209710234, None, None, None, None, None, None, None, None, 98.7962719780377, None, 90.8237701330486, None, None, 97.7364092770383, None, 95.1655049040373, None, 98.4498870100205, None, None, None, 96.7418075120169, None]"
CN1CC=C(C(N)=O)C=N1,"[75.5031378979921, None, None, None, 99.9019428360284, 100.631735803005, None, None, None, None, 89.5580844800338, None, None, 59.3021105360182, None, None, 111.859126831052, None, None]"
CN1C=C(C(N)=O)CC=N1,"[76.6088087559828, None, None, 103.71594253803, 96.6897242650414, None, None, None, None, None, 91.5177950870441, None, None, 105.315462979022, 109.147660442013, None, 69.3284493380653, None, 105.02994638403]"
C/C=C(\C)CC/C(C)=C/C,"[100.621695659137, None, 97.4000644529958, 95.7095552070192, None, 95.7214778780248, None, None, None, 84.9226754970374, None, None, None, 86.5309810640432, None, None, 84.8969476280311, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1C[C@H](C)[C@H](C)O1,"[None, None, None, None, None, None, None, None, None, 95.8802376550163, None, None, None, 98.1511927260255, None, None, 100.010501893004, None, None, None, 100.610400497023, None, None]"
CC(C)C(=O)N1C[C@@H]1C,"[79.9138986589849, None, 85.3142411130119, None, 84.7727008459881, None, None, None, None, None, None, None, 85.7440847780324, None, None, None, 103.303669125036, None, None, 98.3965487450125, None, None]"
COC(=O)N(C)CC(=O)O,"[93.8916616340075, 99.6095236419819, None, 97.5287037980277, None, None, None, None, 110.676899875005, 98.3814885290148, None, None, 93.7642773069011, None, None, 83.3909260280524, None, None]"
CC1=CCC[C@H](C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 87.6366519219982, None, None, 107.847461794014, 82.2883927150181, None, 96.1406538900009, None, None, 99.785226162002, None, None, None, 98.7611314740194, None, None]"
NCC1CNC1,"[87.9271885890138, 83.2541290660054, None, None, None, None, 97.8562634959854, None, 89.6766836810198, None, 98.2760670170313, None, None, 92.9711059310132, None, None]"
C=CC[C@H](C)OC=O,"[None, 100.475486062007, None, None, None, 102.106381953027, None, 109.516008225011, None, 106.114909445037, 85.6512134460172, None, None, 101.561704141011, None, None, 97.6272227110287]"
CC(C)(C)CON,"[87.3304275299866, None, None, None, 58.4606209670382, 55.3168008770213, 101.088562354957, None, None, None, None, None, None, None, None, None, None, None, None]"
OCc1cccc(NO)c1,"[84.3416021630064, 98.5032252749928, None, None, None, None, 85.766047592977, 54.5154718840113, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/C1(C)CC1,"[86.2925276439675, None, 96.1149260209945, None, 106.53471296594, 81.0082743549685, None, None, None, 94.8806158180076, None, None, None, 104.100605554986, 98.1173072400041, None, None, None, None, None, None]"
CN(C)CCc1nn[nH]n1,"[78.7002962530171, None, None, 72.779121329021, 112.457142907969, None, None, None, None, None, 91.7731912500057, None, None, None, None, None, 90.7748244310651, None, 89.6860963160317, None, 111.207144980021]"
CN(C)Cc1nn[nH]n1,"[81.1601315330131, None, 71.4525673029816, 104.407457456032, None, None, None, None, None, 92.8537617480598, None, None, None, None, None, 81.5711499280098, None, 109.799014784045]"
CN1CCN(C=N)CC1,"[85.1887393130077, None, None, None, 100.255230402992, None, None, None, None, 92.1716594650341, None, None, 92.1308713800301, None, 92.1296163620332, None, 103.166872163025, 98.9995848940237, None, None, None, None]"
CCN(C)CC(N)=O,"[82.7044311820378, 78.2240169220068, 78.172561183994, None, 81.3552868320198, 102.233138771028, None, 99.5392426340167, None, None, 91.6960076430222, None, 92.6197008910087, None, None, 87.1246045780069, None, 112.641630554038, None]"
Cc1[nH]nc2ncccc12,"[111.53031211499, None, None, None, None, None, None, None, None, None, None, 84.6396689380386, None, None, 94.1075247300333, 104.561197161036, 112.698733873036, 110.015505389034]"
Cc1ccc(C(C)C)[nH]1,"[110.191207908982, None, None, None, 106.439331598002, 74.5066536059754, None, None, None, None, None, None, 117.347320545, None, 82.7138438170141, None, None, None, None, None, None, None]"
CC[C@H](O)[C@H](C)N,"[89.4068548110946, None, None, None, None, None, 99.1953677020645, None, None, 96.9990862020807, None, None, 105.435944707075, None, 101.179551160084, None, None, 99.665999452089, None]"
CN(C)[C@@H](CO)C(N)=O,"[78.8427407960141, None, None, None, 95.6210764379929, None, 100.781710454019, None, 89.2022868770404, None, None, None, None, None, None, 92.6924919350389, None, 103.112906389018, 112.380586810019, None]"
CCNC(=O)C1CC=CC1,"[83.4881899229852, 97.4383425020062, 98.6142943680334, None, 84.0736558200051, None, None, None, None, None, 101.084797301038, None, None, None, None, 106.994677063027, 87.7853715550151, None, None, None, None, None, None]"
CC[C@](C)(C#N)NO,"[91.9332060449941, None, None, None, None, None, 64.5066701820044, 99.4106032890204, None, None, 98.3375628990187, None, 101.885498785014, None, None, 81.476396069035, 74.3510313740116]"
CN(CCO)CC(N)=O,"[78.7178665051154, 80.4246909851221, 80.8633197761204, 96.0898256610935, None, 81.1300111010892, 101.773802183118, None, 91.2404361091023, None, None, 90.2201064751102, None, 92.7922658661437, None, 105.081402122114, 87.9805268541288, None, 114.778926208135, None]"
CONC(=O)CN(C)C,"[60.2101160590086, 61.6897822810181, 77.1490940050098, None, 80.2822464420537, 77.241965337025, 79.351650595049, None, 97.9629400260371, None, None, 89.7871252650263, 88.6218410520434, None, 92.9215327200314, None, None, None, None, None]"
CNC(=O)CCN(C)C,"[None, None, None, 86.9319593150296, 76.9947267910429, 79.2870171679982, 76.689129907994, None, 92.7351625470382, None, None, 106.43870408904, 92.2977887740723, None, 87.6517121380672, None, 91.4487690970401, None, None, None, None, None]"
C=C[C@H](O)c1ccco1,"[None, None, None, None, None, None, None, None, None, 110.312317145998, None, 107.948490743009, None, None, 118.490014434004, 118.319331986007, 117.881958213005]"
On1ccnn1,"[None, None, None, None, None, None, 83.1750629320267, 121.867895381036, None]"
CC[C@@H]1OC(C)(C)O[C@@H]1C,"[90.2132038760563, None, None, None, 86.0565842599925, None, None, None, None, None, 100.398929964058, None, None, 97.8041802490456, None, None, None, None, None, None, None, None, None, 101.063461995056, None, None]"
COC(=O)/C(C=O)=C/N,"[92.9968337999839, None, None, None, None, None, None, 122.676126972993, None, None, None, 93.1286106900079, 108.260362716006, 106.209663304012, None]"
OCc1cccn1CO,"[85.1485787370021, None, None, None, None, None, 81.6947692010187, 94.5976092590087, None, 105.872690971042, 87.5230727930353, None, 117.236878961029, 117.721943418017, 117.897018429038, 91.947638752029, None, 107.827381506029]"
CO[C@@H]1CC[C@@](C)(O)OO1,"[87.2708141748875, None, None, None, None, None, None, None, None, None, 96.5566923569136, None, None, None, 99.6321139657822, None, 100.08517546378, None, 102.498575077893, None, None, 108.174393982902]"
CO[C@@]1(C)CC[C@@H](O)OO1,"[89.5009811610353, None, None, None, None, None, None, None, None, None, 95.4748668410054, None, None, 101.466950282001, None, None, 100.722097099027, None, 100.034974743907, None, None, 107.445856034029]"
CC(=O)CC(=O)/C=N/O,"[None, None, 75.8281875600275, 79.7733366429831, None, 93.8809939809631, None, 64.4508218810028, 95.2941442490336, None, None, 89.8831341420336, None, 106.473844593022, 80.9028528430206]"
C=C/C=N/[C@@H](C)C(=O)O,"[None, 105.932931834997, None, None, None, None, None, 111.629458536989, 110.349340177011, None, 110.246428701021, 98.7423062039956, None, 101.706031211004, None, None, None]"
OCCNc1ccncc1,"[96.466331060999, None, 83.0269708080082, 102.396291110973, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc2ncc[nH]c-2c1,"[106.724848193031, None, None, None, None, None, None, None, None, None, None, None, None, None, 118.004949977016, 109.175270838015, 114.206010491012, 72.3084895790321, 116.849078399009]"
CN(O)CCN(C)O,"[70.6148427879921, 62.895854579005, 67.2168815530104, 79.9477841450064, None, None, None, 95.078908662042, None, None, 70.9417749770228, 89.5398867190441, None, None, None, None, None, None, None]"
CCCN1C(=O)C[C@@H]1C,"[90.2696796859851, 80.890302662981, 97.4615603350189, None, None, None, None, None, None, 99.6346240020256, None, None, 97.391279327018, None, 90.3167428610446, None, 100.822498539023, None, None, 100.078900374045, None, None]"
NCCOc1cnccn1,"[88.4153905910296, None, 79.6321471179829, 105.76601444099, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCc1ccc[nH]1,"[89.6528383390086, 84.7300302339531, 78.5176911339787, 112.644140589996, None, None, None, None, None, 100.023052073008, None, 92.2061724600183, None, 97.9303095580125, None, 85.0393921710281, None, 117.278294555031, 118.698347422013, 118.75607825001, 94.8454753140249]"
COC(=O)[C@]1(C)COC=N1,"[None, 100.565219848995, None, None, None, None, None, None, None, None, 98.390901163991, None, None, 101.690970995006, None, None, 96.1099059490428, None, 111.959528271048]"
CCCCNC(=O)CNC,"[88.9374780790313, 88.6168209799848, 81.8102308569769, 99.8172291209569, 99.3986806180149, None, 82.0361340969773, 81.7280271779704, 81.9219274589803, 99.9176305609888, None, None, 96.7493376200336, None, 97.7301341870185, None, 91.3521327109987, None, 108.185689145016, 84.8461193990167, None, 92.2124475499668, 92.7470852180081, None, None]"
C[C@@H]1[C@H](O)CCCN1C,"[None, None, None, None, None, None, None, None, None, 100.240170186995, None, None, None, None, None, 99.1288517480184, None, 97.9259169949879, None, 91.7970365920169, None, 92.4847864559926, None, None]"
C/C(O)=C/CC(=O)O,"[101.01702632896, 108.476853320995, None, 95.6229589649882, 76.749998280983, None, None, None, None, None, None, 111.356492122001, 66.7631925460144, None, None]"
CCN1CCC[C@@H]1O,"[81.5548346939797, 81.384779754981, None, None, None, None, None, None, 99.9427309210324, None, None, 90.0952321840331, None, 90.1466879220102, None, 95.9072205420195, None, 96.250467965009, None, None, None]"
CN1CC[C@](C)(O)C1,"[None, None, None, None, None, None, None, None, 91.8378246770209, None, None, 89.8605438180193, None, 97.1804363030152, None, 101.237909497008, None, None, None, 89.6214628890165, None]"
CC1(CC#N)COC1,"[92.9654583500274, 83.5722761290226, None, None, None, None, None, None, 100.107765788008, None, None, None, None, None, None, None, None]"
COC1=COCCC1,"[53.3169296940054, 100.061330122018, None, None, None, None, None, None, 96.2969036310344, None, None, 109.413724258019, 93.8602861840154, None, 98.6199419490192, None, 85.0356271170376, None]"
C[C@@H]1O[C@H](CO)CNC1=O,"[None, None, None, None, 97.4226547770101, None, None, None, None, None, 101.494560678145, None, None, None, None, 93.8439709500566, None, 104.339058975026, 91.4004509040194, None, 108.497561118014]"
CN1C=CCC(C=O)=C1,"[68.4091486529965, None, None, None, None, 106.13749976898, None, None, None, None, None, None, 112.064322273997, 111.249815592021, 73.3721173340219, None, 89.1564787200134, 110.385108189992]"
Cc1cc2n[nH]c(=O)n2[nH]1,"[112.445847745997, None, None, None, None, None, None, None, None, None, None, 88.350129655016, None, None, 120.299122881002, 87.0285957009996, None]"
C[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.325760757001, None, None, None, 104.803415634995, None, 93.5622194091259, None, None, 107.358004774037, None, 106.68657014402]"
CCOC1=CC(=O)OC1=O,"[91.0302205940267, 75.718373484948, 110.717060450975, None, None, None, None, None, None, None, 101.891146366, None, None, 96.3000411761335, None, 119.935167661029]"
COC(=O)n1nccn1,"[None, 101.875458641004, None, None, None, None, None, None, None, None, None, None, 117.681782841904, None]"
COC(=O)n1ccnn1,"[94.6151795110357, 101.990920297033, None, None, None, None, None, None, None, None, None, None, 120.135970541021, 117.416346535039]"
CO[C@H]1OCC[C@H]1C=O,"[86.7399415609793, None, None, None, None, None, None, None, None, 96.397932580029, None, None, None, 96.1243386560421, None, 97.4264198310363, None, None, 88.9261829170241]"
COC1(CO)CCCCC1,"[83.1028993969592, 87.62974932298, 83.5691385839948, 96.6025005140119, None, None, None, None, None, None, 94.113172311019, None, None, 91.9539138420131, None, 103.328769485009, None, None, None, None, 97.5682368649992, None, None, None, None, None]"
C[C@@H]1C(=O)OCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 98.7109307540035, None, None, None, 94.2631469620327, None, 99.3578925330108, None, None, 104.806553179987]"
C=COCCOCCN,"[None, 101.168883507004, 67.4766702789966, 85.3587942519708, 86.3697112509867, 86.8905437209915, None, 88.6299986690228, None, None, 108.797510420005, 97.7640196730043, None, 94.8950485250068, None, 94.7896270130233, None, 90.7371738910175, None, 101.581156919998, None]"
Cc1cocc1CO,"[111.261110753992, None, None, None, None, None, 84.6189611409838, None, 90.621712234988, None, None, 117.878820668013, 117.509845376017, 86.2504845410023, None, None]"
CO/C=C/NCC(=O)O,"[None, 98.2246112790185, None, None, 60.1473651590243, None, None, None, 97.8474783700076, None, None, 107.558180145031, 100.570239921018, None, 74.6139576450255, None, None]"
CCOC(=O)[C@]1(C)O[C@H]1C,"[90.3236454599915, None, 99.5630879759921, None, None, None, None, None, None, None, 101.495188187036, None, None, 96.1714018310303, None, 98.5320906889199, None, None, None, 97.7979051589901, None, None]"
CNC[C@](C)(O)CC#N,"[81.6797089850211, 86.529098537048, None, None, None, None, None, None, 92.8914122880361, None, None, 91.7342856920326, 90.0569541350227, None, 100.633618330036, None, None, 106.171385255037, 93.5647294450126, None]"
CNC[C@H](O)CC#N,"[84.7488555040126, 86.9062314459875, None, None, None, None, None, 93.0238166870228, None, None, 94.7846069410003, 90.8093374260137, None, None, 105.042496563998, 93.331923605994, None]"
CNC[C@H](O)[C@H](C)C#N,"[84.9138903709883, 86.2818599910301, None, None, None, None, None, None, 92.9717334400116, None, None, 94.9621919880156, 91.6552195580182, None, None, 104.697366614013, None, 100.850736444023, None, None]"
C=C[C@H](O)C(C)(C)CN,"[None, None, None, None, 87.578921094037, None, 80.8984602799961, 89.0629798790354, 109.226726576028, None, 104.596337665019, None, 104.884991805003, None, None, None, None, None, None, 91.428061300021, None, 99.3465973710037, None]"
CC(=O)OCC(C)(C)CO,"[95.8658049480171, None, 103.456153811972, 97.8688136760251, 90.9379767710099, 88.172544607965, None, 88.1650145000197, 100.272173145985, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/CNC(C)=O,"[101.52154356497, None, 93.6626208489794, 83.1443149909973, 98.9224012869689, 89.9590627309845, None, 87.1195845060196, None, None, 106.283709366003, 107.962923450008, 78.7385743019918, None, 107.242543118008, None, None, None]"
CC[C@H](C)COCCCO,"[89.5900874389887, None, None, None, 87.7119530020221, 89.14141850398, 89.0968653649499, 89.8166181879161, 97.6673832869986, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1cnc(OC)cn1,"[69.4539511379625, 104.132608513977, None, None, None, None, None, None, None, None, None, None, None, 107.933430527047, None, None, None, None]"
COC1=NCC(OC)=NC1,"[81.5830725990511, 102.861902789046, None, None, None, None, None, None, None, None, 98.0884418260413, None, None, 81.6815915120163, None, None, None, None, None, None]"
C=COCCCC(C)C,"[None, 102.733263444014, 67.8789035479798, 87.8575350900113, 88.6783168620078, 85.5997577080044, 87.4923248519703, None, None, None, 108.392767115029, 96.1921096280137, None, 97.5964747700349, None, 97.2789552160162, None, 95.1642498860049, None, None, None, None, None, None]"
COCCc1nn[nH]n1,"[84.7112049640006, None, 78.613700010986, 113.89351100898, None, None, None, None, None, 95.6035061860016, None, None, 94.3748435640004, None, 91.0942265120078, None, None]"
CNCCNC(=O)C(=O)O,"[82.051821822009, None, 78.1995440710329, 106.065963743089, None, None, 91.6150589820483, None, 116.091675036031, 91.413001084059, None, None, 92.0907108040601, 89.8548962369265, None, 88.6356462499372, None, 114.514744919017, 117.677390279165]"
CN(C)C(=N)C#N,"[84.8988301549906, None, None, None, None, None, 90.8996987220352, None, None, None, None, None, 98.978877096969]"
C=C(C)C(=C)CC(C)=O,"[None, None, 107.196734960981, None, None, 71.7613017309868, 86.0358764629734, None, 110.547005512011, None, 89.8090880800065, None, None, 108.136743442997, None, 86.0973723449965, None, 94.5448985029991, None, None]"
CCc1ncnnc1C,"[79.8869157720174, 97.4973283479642, None, None, None, None, None, 101.994057841918, None, 99.990421605019, None, None, None, None, 108.766762479012, 91.6426693780142, None, None]"
C#C[C@]1(C)O[C@@H]2OC=C[C@@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 131.532788998997, 102.284594509005, None, None, None, 114.846697179999, 117.398776283012, None]"
CCN1C=CC(=O)[C@@H]1C,"[None, 75.1310250610042, None, None, None, None, None, None, None, 100.360024406013, None, None, 88.7793458110381, None, 111.602475650022, 118.265366212036, None, 100.646796019038, None, None]"
CCn1ccc(O)c1C,"[82.4132670059882, 73.025732365969, None, None, None, 113.772401772001, None, 106.997814607984, None, None, None, None, None, None, 117.693078004018, 117.912078645, 74.8342133040045, 84.4394935670089, None, None]"
COC1=CCNNC1,"[59.3472911840111, 97.9798827689943, None, None, None, None, None, None, 97.5186636540174, None, None, 112.142133390015, 79.4363643100135, None, 90.0701318240252, 75.3826561700109, 81.6803364940195, None]"
COCC(=O)NC(N)=O,"[90.9931975629775, 82.6140698860163, 87.1214670329792, None, None, 110.06947116304, 108.380216935025, None, None, None, None, 86.0948623090029, None, 120.017998848998, None, None]"
CCN(CC)[C@@H]1O[C@@H]1C,"[82.2990603680269, 77.4873213559763, None, None, None, None, None, None, None, 98.9813871329983, None, None, 90.6888556979968, None, None, None, None, None, None, None, None, 97.9823928050237, None, None]"
O=C(OCCO)N1CCC1,"[None, 100.83755875502, None, None, 98.4266691770434, 100.734019769996, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCn1cncn1,"[90.2326566550072, 88.3915452489828, 90.1937510969984, 85.0299795360162, 100.056310049995, None, None, None, None, None, None, None, None, 95.4503939900315, None, 98.0652239930286, None, 99.2593736200099, None, 92.9221602290298, None, 116.829625619987, 116.367778996047]"
CCCCN1CN(N)C=N1,"[None, 87.1917480409801, 81.6244881930178, 66.2411050580128, None, None, 39.640371039007, None, None, None, None, None, None, 97.0091263460554, None, 96.9394728470172, None, 91.661494648038, None, 81.5585997480415, None, 79.084959270009, None, 104.890011877026]"
CN1CCC(=O)CC1=O,"[96.7273748050177, None, None, None, None, None, None, None, None, 92.5305946130553, None, None, 90.4679725300195, None, 90.6248497800157, None, 89.4570555310035, None]"
CNCC#CCO,"[83.1982807650394, None, 115.237635286975, None, 119.691694169002, None, 91.6727898100095, None, None, 94.1627455220008, 77.4597109600103, None, 81.7393223400133, None, 103.79061610902]"
CN(C)C(C)(C)N,"[None, None, 72.0606235240159, 79.9358614739652, None, 84.5191872099861, 90.2709347040175, None, None, None, None, None, None, None, None, None, None, None, 99.5875608270017, None]"
COC(=O)C/C=C/C(C)=O,"[None, 101.795764998027, None, 76.298819310052, 95.7603834359979, None, 96.2216025509749, 85.1272434310203, None, 98.580408882012, None, None, 79.6660326040044, None, 106.976479302037, None, 95.4968296560212, None, None]"
CCN/N=N/C,"[None, None, None, None, 62.0851129509831, 100.900309655005, None, None, None, None, None, 82.0618619660193, None, None]"
CCCNCCNCCN,"[89.3566540910074, 80.6104336489742, 81.3025760759745, 82.8920563729921, 74.5668944700017, 82.0022486109915, 84.4520437469772, 75.19314845199, 87.7941566809929, 100.109648315039, None, None, 97.166003596016, None, 90.454794841017, None, 91.0697536609982, 88.9167702820122, None, 86.9576871840003, None, 91.7079303139921, 90.2470893620421, None, 90.5012305070068, None, 99.6139162050065, None]"
CC[C@@H](CO)CCC(=O)O,"[88.8734721609788, None, None, 93.968845240991, None, 82.9635923989899, 94.0993671129825, None, 110.24078112, 98.9907997680102, None, None, 96.8516215869894, None, None, 93.3538864210098, None, 103.038232817993, 96.2159549699891, None, 97.1540809250104, None, 109.076751925014]"
Cn1ccn(CO)c1=O,"[None, None, None, None, 74.9634801580348, 93.9826504390275, None, None, None, 93.6343829440151, None, None, 116.654550609036, 116.443080076035, None, None, None]"
COCOC/C=C\CO,"[83.6921303480053, 89.2537426149818, 89.9665928390012, 70.1134630969739, 95.4114884320227, None, 96.1670092680057, 79.6296370819892, 95.943616063999, None, None, 95.7472057470312, None, 79.5304906599899, None, 107.464053795019, 107.400047877002, 74.6892587250138, None, 104.011499276997]"
COCOCCCCCO,"[83.4404992390343, 89.1320058690395, 88.5245771568966, 86.0151686660257, 86.99847526904, 87.9472688769987, 88.2459631610293, 86.3295506750167, 95.4817694400236, 95.8325469710297, None, None, 95.9580487709982, None, 93.9606876240116, None, 93.4825257660418, None, 91.9683465490124, None, 96.7844781240162, None, 93.4524053340465, None, None]"
COC(=O)CN(C)CCO,"[None, 99.3334196819656, None, 85.7898929349881, 74.7124765579908, 81.7537550469768, 84.5154221559956, 81.7481074659911, 97.2325195499908, 98.3915286729895, None, None, 80.7397005030402, None, 90.3995740491208, None, None, 91.1714101190269, None, 91.7901339930343, None, 108.393394624134]"
O=C1C=C[C@H](CCO)O1,"[None, None, None, None, None, 88.9537933130257, None, None, None, 117.484745016045, 115.05252013205, None, 99.8316618280275, None, 93.7981627930296, None, None]"
C=CC[C@@H]1OC1(C)C,"[None, 96.4023251430179, None, None, None, 93.8427159319885, None, None, 109.43882461792, None, 105.822490251026, 82.1603808790203, None, None, None, None, None, None, None, None]"
C[C@@H]1OC(=O)C=C[C@H]1C,"[None, None, None, None, None, None, None, None, None, 100.732137243001, None, None, None, 113.319967783037, 107.933430526904, None, 100.981258316014, None, None]"
N#CCOCCO,"[None, None, 76.0660134709977, 90.2219890019985, 87.7307782720103, 97.1973790460081, 85.7415747420388, None, 98.838942590037, None, 94.366685947021, None, 106.069728797044]"
NCCC1OCCCO1,"[86.2009113300205, 83.3940635730088, None, None, None, None, None, None, None, 97.166003596016, None, 90.0098909599989, None, 99.7049050100265, None, 94.0133983800569, None, None, 100.098353153032, None, None, None]"
C#CC(=O)CCC(=O)OC,"[None, None, None, None, 80.5282299700034, 94.7093058610477, None, 102.943478959018, None, None, None, None, None, None, None, None, None]"
CN(C)C(=O)/N=C/NN,"[None, None, None, None, None, None, 92.6027581480514, None, 91.8033116820723, None, None, None, None, None, 103.381480241054, 80.0456755490803, 85.0550798960599, None]"
CCCC[C@H](N)[C@H](C)N,"[89.0347419739997, None, 87.5117776309925, None, None, None, None, None, 99.7400455140091, None, None, 96.9357077930267, None, 97.39441687201, None, 97.1653760870176, None, None, 100.112785860031, None, None, 100.32927646502, None, None, 99.3804828570251, None]"
CN(CCN)CCCO,"[77.6736915290051, 78.9318470740032, 74.8022103450139, 85.6330156850275, 79.6007716679908, 84.5078920480146, 87.7496035419627, None, 93.6205777460499, None, None, 92.7671655060287, None, 89.3993247030423, None, 100.897799619047, None, 92.1653843750143, None, 97.9202694140378, None, 91.9877993280346, None, 106.34583275706]"
C/C=C/OCCCCO,"[105.910969020017, None, 99.0617082850096, 64.7212782599976, None, 89.9954582529997, 86.5391386810226, 96.1601066690231, 86.3533960170279, None, None, 107.533707294022, 107.925272910032, 96.8804870010235, None, 96.1939921550089, None, 96.4719786420204, None, 92.8449766220106, None, 103.365792516022]"
CN(C)N(C)C#N,"[71.8271901759988, None, 55.4648930010041, 58.7750029759936, None, None, 95.0688685179603, None, None, None, None, None, 94.5706263720055, None, None]"
CCOC=C1CCOCC1,"[87.7483485240016, 59.1270355249609, 99.3020442320092, None, None, None, None, None, None, None, 101.482638006997, None, None, 93.8552661119924, None, 106.758733679016, 84.1295041209712, None, 95.2853591230201, None, None, None, None, None]"
CCOCC1=CCOCC1,"[87.5393880270298, 85.3958172829843, 72.617224006966, 96.311336337998, None, None, None, None, None, None, 101.323878230041, None, None, 93.7209791860104, None, 81.3458741970435, None, 110.085786397035, 78.4605878150516, None, 95.1109116210325, None, 86.9959652330107, None]"
COCc1n[nH]nc1CO,"[84.3378371090159, None, 106.980871864919, None, None, None, None, 107.502331843994, 85.4504105659891, None, 96.3602820400171, None, None, None, None, 107.214932722042, 81.7976806770443, None, 105.142898003994]"
CO[C@H](C)c1cn[nH]n1,"[None, None, None, None, None, None, None, None, None, 95.573385754042, None, None, None, 101.861653443039, None, None, 118.11852910605, 110.660584641046]"
Cc1n[nH]nc1CN,"[111.460031106954, None, None, None, None, None, 77.4164128390126, None, 91.6727898100095, None, None, 106.335792613014, None, None, None, None]"
N#CC(N)=C(C#N)C#N,"[None, None, 113.705258309028, None, None, None, None, None, 96.96269068003, None]"
COC(=O)C(C)(C)NN,"[None, 100.427167869022, None, 84.0159249920082, 68.6406994740182, None, 57.4227210810191, 67.5369111430228, 98.3833710560101, None, None, None, None, None, None, None, None, 81.4192927500365, 80.180589984025, None]"
CN(C)CC#CC(=O)O,"[83.6770701320077, None, 67.036158961003, 117.505452813028, None, 123.245277636019, None, 106.652057149, 92.1446765780309, None, None, None, None, None, 72.6291466780429, None, 111.428028148034]"
CC(C)(C)NCCCCO,"[82.6115598500226, None, None, 82.7301590510085, 87.1095443620093, 83.5547058769956, 93.2810953770153, 89.9057244659409, 100.250837840004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@]1(CO)CCNC1=O,"[None, None, None, None, None, None, None, None, None, 103.048272962039, None, 94.2305164940081, None, None, 98.1455451450398, None, 92.2751984500224, None, 110.720825505036]"
C#C[C@H](O)CCC(N)=O,"[None, None, None, None, None, 87.6962652769904, 102.920261126005, None, 131.443682721008, None, 107.206147596028, 97.6836985210287, None, 91.2429461450247, None, 113.972577143031, None]"
COC[C@@H]1C[C@H]2CC[C@@H]1C2,"[84.3133642579707, 85.2496076859968, None, None, None, None, None, None, None, None, None, 95.1629948680437, None, None, 92.8819996529885, None, None, 97.9321920850077, None, None, 96.7229822420288, None, 97.4251648130394, None, None, 102.499830096033, None]"
CC(=O)[C@H](C)N(C)N=O,"[None, None, None, None, None, None, 46.1375992250112, None, 94.4250442840163, None, None, None, 100.425912851025, None, None, 91.2372985640389, None, None]"
CN(C)c1n[nH]c(=O)n1C,"[None, None, 105.150428111975, None, None, None, None, None, 67.4189394509996, None, 92.7878733030121, None, None, None, None, None, 88.7649131040389, 94.6120419660079, None, None]"
C#CCCCCC(C)C,"[None, 124.68352826399, 78.3024555469871, 88.2572583230365, 87.6962652770261, 85.4924536690257, 87.347997781978, None, 131.573577084037, 88.240943089042, None, 97.4201447410164, None, 96.5704975550214, None, 97.1647485780192, None, 95.0644759550427, None, None, None, None, None, None]"
COC1=C(O)C(=O)O[C@H]1C,"[59.5066784700011, 107.809811253967, None, 117.250056650031, None, None, None, None, None, None, 97.8744612570108, None, None, 83.3030747679888, None, 102.544383234991, None, None]"
CC(=O)C#CCC(C)C,"[None, None, 115.478598742973, None, 126.668966740007, 75.6744478550233, 89.5430242639649, None, 94.7576240540327, None, None, 86.7920248080262, None, 96.2799608880059, None, None, None, None, None, None]"
CCCCC=C=CC(C)=O,"[89.0441546090116, 88.1850947878977, 76.8378495409395, None, None, None, 77.2557705350258, 86.5372561539917, None, 100.239542677996, None, None, 96.1952471730057, None, 97.3090756480115, None, 86.2034213660141, None, None, 90.9379767710099, 95.2590037450153, None, None]"
CN/C(C)=C/C(=O)N(C)C,"[74.9402623249864, None, 95.0908313329762, None, None, None, None, 85.9204148070153, None, 88.5113994680369, None, None, 87.2871294089889, 91.3050695360105, None, None, 106.955771505018, 90.1868484980158, None, None, None, None, None]"
CC(C)n1[nH]ccc1=O,"[82.9278243860089, None, 68.6770949959977, None, None, None, None, None, None, None, None, None, 92.5876979320181, None, None, None, 71.1212425509977, 114.553022968027, 119.694831713994]"
C[C@]1(CO)CNNC1=O,"[None, None, None, None, None, None, None, None, None, 100.99945607704, None, None, 96.9846534950458, None, None, 94.6371423260159, None, 74.7200066660431, 76.780118713014]"
COC(=O)N1CC(O)C1,"[None, 99.8787250030156, None, 98.360153223033, None, None, 98.3400729350124, None, None, 98.1719005230089, None, None, None, None, 95.9844041490387, 103.090316065004, None, None]"
COCC=C1OCCO1,"[83.842104999019, 70.0431820890086, 101.311328050001, None, None, None, None, None, None, 94.8385727150067, None, None, 82.3574187050579, None, 112.551896767015, 95.1949978269986, None, None, None]"
CC(=O)NCCOCCO,"[89.4765083099544, None, 99.837936917976, 99.0999863339843, 81.3320689989714, 88.0564554429727, 87.3285450029557, 85.155481335949, 97.2450697299591, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@]12CCCC[C@@H]1N(O)C2,"[None, None, None, None, None, None, None, 65.555865229995, None, None, None, 99.0585707400175, None, None, 96.3100813200368, None, 98.2798320710218, None, 98.3457205159981, None, 96.5428871590198, None, None, 72.5105474770213, 98.4517695370157, None]"
CC(=O)/N=C/OC(C)C,"[None, None, 87.224378508969, None, 107.477231483986, None, 89.0021115059751, None, 95.4874170210093, None, None, 108.295503220025, 97.2482072750225, None, None, None, None, None, None]"
CCC(C)(C)CC=O,"[88.458688711956, 82.3869116279834, 84.7727008459881, None, 77.4565734149826, 82.8751136299992, None, 99.1100264779946, None, None, 96.6608588510073, None, None, None, None, None, None, None, 88.5339897920155, None, 86.6903683499975]"
O=Cc1cocn1,"[None, 104.188456814978, None, None, None, None, None, None, 120.717043875017, 118.062680805013]"
CCC(=O)Oc1cnco1,"[86.4462673490431, 97.0637196290602, None, 61.927608192024, 113.319340274039, None, None, None, None, None, 100.880856876054, None, None, 91.1048941650522, None, 118.731605399, 117.541848335008]"
O=Cc1cnco1,"[None, 105.746561662004, None, None, None, None, None, None, None, 117.728846017035]"
O=C(O)c1cnco1,"[None, None, 114.266878864001, None, None, None, None, None, 114.337159872002, 118.121666651006, 117.680527824014]"
C=CC[C@H](O)CC(=O)O,"[None, 99.0604532670127, None, None, None, 95.3581501670147, None, 110.979986721988, 108.799392947036, None, 106.310692253006, 84.4846742150375, None, None, 107.959158396018, 92.809836118028, None, 111.642008717029]"
CN(C)[C@@H]1C=CC=CC1,"[None, None, None, None, None, None, None, None, None, 90.0782894410402, None, None, None, None, None, None, 107.844324249022, 109.750069082026, 110.16234249502, 108.578509779023, 74.8812764790283, None]"
CN(C)/C(N)=N/C(C)(C)C,"[None, None, None, 90.2778373030358, None, 75.1912659249948, 76.121234263001, None, None, 89.4269350990439, None, None, None, None, None, 95.0218053430435, None, 97.4948183120062, None, None, None, None, None, None, None, None]"
C/N=C/N(C)C(C)=O,"[None, None, 100.433442958971, None, 92.4898065279799, None, None, 87.1164469609918, None, None, 96.4945689659991, 94.1181923830063, None, None, 97.4314399029879, None, None]"
CC[C@]1(C)CC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, 99.8404469540053, None, None, 97.4923082760126, None, 98.7215984070122, None, None, 91.5347378300014, None]"
C[C@]1(O)C[C@@H]2CCC[C@@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.860398425042, None, None, 105.334915758044, 98.8816132020719, None, None, 98.2528491840186, None, 97.8537534600631, None, 98.063341466069, None, None]"
CCOC1=N[C@H](CC)CO1,"[91.009512796972, 72.8676000979759, 111.949488126895, None, None, None, 91.0358681749768, None, None, None, 101.521543565041, None, None, 96.7261197870208, None, None, 98.2177086800003, None, 100.24832780401, None, None, 94.9640745150109, None]"
CCOC1=N[C@H](CO)CO1,"[90.398946540051, 74.3447562839918, 111.544117313027, None, None, None, 98.598606642966, None, None, None, 101.637005220999, None, None, 95.9919342570553, None, None, 93.6287353630293, None, 104.229244900018, 95.2213532050034, None]"
CCOC1=N[C@@H](C)CO1,"[91.0321031210219, 72.9811792269745, 112.027926752018, None, None, None, None, None, None, 101.511503421031, None, None, 96.749965129032, None, None, 101.543506380057, None, None, 94.9232864300425, None]"
CN(C)C1(C(=O)O)CC1,"[76.8278093970006, None, None, 95.9379684830132, None, 108.982625575002, None, None, None, 92.7282599480199, None, None, None, None, None, None, None, None, None, None]"
CNC1(C(=O)OC)CC1,"[79.4827999760033, None, 96.1155535299929, None, 99.6879622669979, None, None, None, None, 93.6004974580293, None, None, 96.0245647250086, 98.1882157570034, None, None, None, None, None, None]"
C=CCCCOC=O,"[None, 99.0792785370009, 75.2891573289973, 88.791268482008, 95.3186171000075, 102.442099268, None, 109.405566641004, None, 105.739659063021, 84.1527219540195, None, 98.5251880900087, None, 96.0779029900166, None, 97.8418307890219]"
CCO[C@@H]1OC=N[C@@H]1C,"[88.872217142982, None, None, None, None, None, None, None, None, 101.507110858006, None, None, 94.7130709150382, None, None, 111.442460855034, None, 101.948877194032, None, None]"
COCc1nn[nH]n1,"[85.3362039279921, 75.0318786390048, 107.492291699984, None, None, None, None, None, 96.3019237030218, None, None, 85.3029459510404, None, 112.15656609705]"
COCC(=O)N1CC1(C)C,"[82.9805351419828, 78.5471840570113, 82.8851537740096, None, 85.0494323150028, None, None, 95.3644252570345, None, None, 94.6547125780072, None, None, 83.7021704920156, None, 104.859891445031, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1O[C@@H]1C(C)C,"[93.324393498013, 99.6258388760121, None, None, None, None, None, 86.2617797030095, None, None, 98.3695658580092, None, None, None, None, 93.7027814250207, None, None, None, None, None, None]"
CC(C)N1C=CN(C)C1,"[80.066383346028, None, 52.6367099380106, None, None, None, None, None, None, None, None, None, 87.9096183370225, None, None, None, 98.9173812150173, 99.2574910930146, 89.944630024021, None, None, 81.7343022680259, None]"
CC[C@@H]1C=C(C)OC1=O,"[None, None, None, None, None, None, None, None, None, 99.6528217630153, None, None, 97.0116363820134, None, None, 116.37844664902, 88.3200092230207, None, None]"
COC[C@H](N)[C@@H](N)COC,"[86.6376575941306, 86.5899669101083, None, None, None, None, None, None, None, 94.8297875891002, None, None, 94.7632716351255, None, None, 106.770656350129, None, None, None, None, None, None, None, None, None]"
COc1cc(OC)[nH]n1,"[66.2373400040223, 107.756472988994, None, None, 108.264755278995, 58.4097927380239, None, None, None, None, None, None, 120.479845473045, 98.1035020420033, None, None, 91.9118707389766]"
C=C1C=C[C@H](OCC)O1,"[None, None, None, None, None, None, None, None, None, 113.729103651003, None, 116.089165000001, 116.369034014008, None, 94.6170620379953, None, 101.460675192017, None, None]"
CCO[C@@H]1OC(C)=C[C@H]1O,"[88.6776893530451, 86.6000070540116, None, None, None, 111.112391121046, None, None, None, None, 101.449380030045, None, None, 94.6183170560634, None, None, 91.0164153960259, None, None, 117.558163569002, None, 106.780696494032]"
CO/C(C)=C(\C)C(C)=O,"[59.4119246109906, None, 94.6471824699905, None, None, 95.1473071429406, 82.2476046299784, None, 95.20064540802, None, None, 86.8277928210429, None, None, 86.5460412800052, None, None, 94.856142966998, None, None]"
CNCC(=O)NO,"[None, None, 83.6237318669997, None, 81.1450713170155, 75.2602919149988, 93.0194241239982, None, None, None, 81.8384687620126, None, 86.0754095300163, 80.7566432459974]"
C[C@@]12OCCC[C@@H]1CC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 99.2593736200099, None, None, 94.4005714330068, None, 94.741936329001, None, 95.9743640050283, None, None, 93.3758492360257, None]"
C=C(C)CNC(C)(C)C,"[None, 100.01614947399, 88.5904656020156, 70.1435835290048, 81.5968777969805, 81.0377672779654, None, None, 110.372558010024, None, 88.8314290580136, None, None, 77.0863431050256, None, 94.73440622102, 99.9464959750229, None, None, None, None, None, None, None, None]"
CN1N=C(C(=O)O)CC1=O,"[92.6586064490531, None, None, 106.060316162032, None, 111.136863971985, None, None, None, None, 93.3538864211525, None, None, 113.51261304605, 78.0294891320342, None]"
CC1=C(C)[C@H](C)C=C1,"[None, None, 107.196734960981, None, None, None, None, None, 86.1783210060062, None, None, 80.3945705530198, None, None, None, 100.41775523401, None, None, 114.299509332025, 113.198858546022]"
CCCCc1cc(N)no1,"[89.394932139982, 88.0313550829648, None, None, None, None, 111.566080128007, None, None, None, 100.365044478001, None, None, 97.1741612129954, None, 98.0463987230048, None, 86.6345200489958, None, 119.853591491021, 94.6176895470293, None]"
Cc1cn(O)c(=O)[nH]c1=O,"[111.331391761993, None, None, 60.0664164980147, None, None, None, None, None, None, None, None, None, 114.549885423, 81.0873404890186, 107.510489461009]"
CC[C@]1(C)N=NC(=O)N1,"[None, None, None, None, None, None, None, None, None, 100.247072786013, None, None, 97.6560881249914, None, 101.482010497998, None, None, 106.685942634986]"
CCN1C=C(C)OC1(C)C,"[None, 53.5742083839978, None, None, 102.278946927984, None, None, 77.9328527460285, None, None, 99.8253867380433, None, None, None, None, 99.9050803810561, 80.9750163780525, None, None, None, None, None, None, None, None]"
CCN(CC(C)=O)C(C)=O,"[82.3662038309643, 91.6495719769611, None, 75.1391826780192, 86.5021156500091, None, 92.6636265210048, 87.6812050610284, None, 100.275938200047, None, None, 90.8808734520114, None, 81.5542071850169, None, 94.8730857100266, None, None, 97.713818953024, None, None]"
COC(OC)[C@@H]1CCCN1,"[None, 87.9322086610011, None, None, None, None, None, None, None, None, None, None, None, 93.7059189700128, None, None, None, None, 96.3565169860266, None, 95.8055640839908, None, 88.4492760770154, None, 91.0634785710141]"
N#Cc1ccnnc1N,"[None, None, None, None, None, None, None, 113.739771304012, None, 112.622177775016, 109.982247412011, 102.408213782014, None]"
COC(/C=C/C(=O)O)OC,"[None, 67.125265239099, 96.957670608114, None, 105.412726874098, None, 112.518011281065, None, None, None, None, None, 69.942153140121, 109.078634452116, 110.039978240115, 114.984121651116, None, None, None]"
CC(C)=CCC#CCO,"[97.6416554179922, None, None, None, 108.569097144011, None, 119.360996926016, 82.2588997920212, 87.4025910650185, None, None, None, None, None, 108.01061413403, 75.2935498920219, None, 82.0775496910154, None, 103.949375886011]"
Cc1[nH]ccc1CCN,"[110.564575764038, None, None, None, None, 107.381222607014, None, 86.8485006180263, None, 86.0019909769163, None, None, 90.2502269069985, 117.74892630502, 117.306532460031, 87.9767618000313, None, 89.3723418160034, None, 98.2120610990145, None]"
O=Cc1cc[nH]c1CO,"[None, 110.023035496979, None, None, None, None, 110.582146015994, 84.3754876489922, None, 90.9009537399964, 118.242775887986, 118.705250020995, 98.6826928490034, 73.4750288100118, None, None]"
CN(C)C1=CC(=O)OC1,"[None, None, 107.69183956205, None, None, None, None, None, None, 92.1986423520373, None, None, None, None, None, 118.51574230301, 84.8247840930349, None]"
COCO[C@H](C)C(=O)OC,"[83.4950925218607, 90.0513065538587, 91.5422679378753, None, None, None, None, 99.9879115688827, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)/C=C/C(=O)O,"[83.7517437030332, None, None, 95.5081248180284, None, 103.659466728065, None, 97.8286531000195, 100.401440000051, None, None, 87.9152659180439, None, None, 112.475968178028, 114.240523486032]"
CN1C(=O)CCC1(C)C,"[96.402952652052, None, None, None, None, None, 82.1697935140322, None, None, 91.7280106020128, None, None, 94.0334786680419, None, 97.0128914000102, None, None, None, None, None, None, None]"
C[C@](O)(CO)C(=O)CO,"[None, None, None, 99.15646214402, None, None, 85.7804803000119, 90.4911903629965, 103.792498636015, None, None, 106.102986774031, 94.0579515190157, None, 110.98563430301, 79.2205012140235, None, 106.936318726032]"
CC1(C)OC[C@H](O)C1=O,"[69.5832179919928, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.6967556810081, None, None, None]"
Cc1noc([C@H](C)O)n1,"[None, None, None, None, None, None, None, None, None, 93.5841822240348, None, None, None, 102.524930456041, None, None, 107.106373665031]"
CC(C)C#CC=O,"[74.7538921519576, None, 124.18905117199, None, 115.155431608005, None, None, None, None, 81.1275010650242, None, None, None, None]"
COc1cccc(ON)n1,"[72.8782677510203, 104.81157325201, None, None, None, None, 74.2035667589916, 42.4660440660068, None, None, 97.2695425810043, None, None, 115.211907418005, 110.86452506603, 115.414592825028, 85.9103746630406, None]"
CCCOC(=O)OC(C)C,"[90.4886803270028, 88.6632566459745, 94.0510489199975, 103.926158052998, None, 104.721839465023, 95.0067451270101, 89.39179459499, None, 100.065722685007, None, None, 98.0551838490182, None, 96.5792826810349, None, 97.2287544960359, None, None, None, None, None, None]"
O=C/C=C/NCCO,"[None, 104.266267930996, None, 105.355623555028, 78.2942979300077, 78.2942979300077, None, None, None, None, 88.1148137800394, 89.148321103034, None, 93.0206791420307, None, 103.383990277047]"
COC(=O)[C@@H]1CCC=N1,"[92.7257499120976, 100.4811336431, None, None, None, None, None, None, None, None, None, None, None, 97.264522509017, None, 86.5567089331209, None, 105.257104642134]"
CCC1=NO[C@H](CO)C1,"[76.7719610960346, 107.187949835003, None, None, None, None, 99.1414019280224, None, None, 100.387007293016, None, None, 84.2995590600412, None, None, 94.9872923480236, None, 105.172390926991, 84.6716718970648, None]"
NCC(=O)C1CC1,"[82.6052847600028, 78.5754219619756, None, None, None, None, None, 101.204024011023, None, 73.9858211360063, None, None, None, None, None, None]"
OCCOc1cccnc1,"[97.1352556549866, 86.143808011022, 72.1302770229827, 102.371818259963, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)[C@H](C)OC=O,"[90.7729419039629, None, 102.717575718982, None, None, None, None, 103.00497484097, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)OCO1,"[None, None, None, None, None, None, None, None, 102.059946287002, None, None, None, 92.6341335980079, None, 94.5379959040165, None]"
CCOC(=O)CC(=O)C#N,"[91.2580063608796, 97.482895640858, 102.057436250865, None, 82.7696921179087, None, None, None, None, 101.721718935857, None, None, 96.7894981958965, None, 92.3015538278845, None]"
Cc1coc(CN)c1,"[109.866785756017, None, None, None, 103.146791875004, 72.6875050150026, None, None, 90.3255279870224, None, None, 117.804774606022, 77.78476062201, None, 100.713311973013, None, 118.031932864019]"
Cc1coc(/C=N/O)c1,"[110.26713649804, None, None, None, 121.731725927988, None, None, None, None, 91.0371231930093, None, None, 118.098448818029, 105.927284254011, None, None]"
COCC(C)(C)CCCO,"[83.9920796499614, 86.2868800629818, 83.416026387989, 82.6749382590053, None, 84.4915768139844, 88.1104212169792, 85.0199393918989, 95.0582008649872, 95.3663077839941, None, None, 93.6958788259668, None, None, None, None, None, None, None, 92.351127039009, None, 92.9453780619711, None, 89.2631552499937, None, 102.790994272011]"
CC1(CCC=O)CC1,"[96.0364873959785, 94.7632716349828, None, 83.8534001609905, None, None, None, None, 97.6498130350073, None, None, 96.4293080300212, None, 88.3476196190224, None, 89.0071315779981, None, None, None, None]"
CCCOC(=O)[C@H](O)CC,"[90.5395085559815, 88.89731750299, None, 104.150178765968, None, None, None, None, 91.4757519839719, 100.181811849999, None, None, 97.7778248710051, None, 96.4882938760149, None, None, 109.039101385002, 98.7121857720003, None, 100.870189223045, None, None]"
CC(=O)CC/C=C/C#N,"[86.8095950599818, None, None, 67.1622882700055, 103.242173243013, None, None, None, 94.8021771929916, None, None, 91.2448286720199, None, 81.7280271780061, None, 107.462171268024, 105.846335593002]"
CC(=O)/C=C/CCC#N,"[None, None, 95.5972310960174, None, 100.011129402002, 65.0783308810236, None, None, 94.3855112170448, None, None, None, 105.414609401021, 81.8955720810468, None, 92.5989930940253, None]"
CCc1cnc(C#N)[nH]1,"[77.3492693760038, 111.042110112974, None, None, None, None, None, None, None, 99.9094729440094, None, None, 85.6348982120227, None, 116.299380515006, 94.6471824700262]"
COC(=O)C[C@@H]1C[C@@H]1C,"[None, 101.301915415025, None, 90.8181225520271, None, None, None, None, None, 98.1574678160097, None, None, 89.3372013120208, None, None, 107.356122247042, None, None, 96.9896735670332, None, None]"
CNc1ncccc1CN,"[81.6765714399934, 105.654945348021, None, None, None, None, None, 98.6249620210065, 78.0451768570303, None, 90.8777359070193, None, None, 94.9697220960323, 105.507480733001, 113.30239753101, 110.011740335043, 82.1955213830029, None, 100.933567632028, None]"
O=CC(C=O)=CO,"[None, None, None, None, None, 126.692184573019, None, None, None, None]"
COc1ccncc1NN,"[59.838003221985, None, None, None, None, None, None, 86.3540235260263, 59.0442043370273, None, 97.2664050359765, None, None, 111.665226550006, 106.288729438026, None, 78.9199244029976, 78.4492926529731, None]"
COc1ccncc1CO,"[72.9642364839816, 103.727237700001, None, None, None, None, None, 101.418632089016, 82.9955953579804, None, 97.4433625739578, None, None, 111.945723073011, 105.599724556018, 105.300402762989, 79.8781306459682, None, 103.127966605016]"
CN1C=NN(C)C1,"[56.9364016059985, None, None, None, 65.3720050930312, None, None, 91.3395825310304, None, None, 116.038964280021, 92.3517545480431, None, None, 82.1848537300298, None]"
CC/C(C)=N/CC(C)C,"[79.3516505950134, 85.5652447129846, 87.809844405989, None, 74.1119504450089, 74.1445809129978, 89.0918452930339, None, 99.8454670260283, None, None, 85.9649679460098, None, 91.57991847803, None, None, 84.0554580590154, None, 96.3182389370162, None, None, None, None, None, None]"
Cc1[nH]nc2ccncc12,"[112.428277494041, None, None, None, None, None, None, None, None, None, None, 85.1310084850465, None, None, 93.5791621520475, 113.543360987044, 107.435188381021, None]"
C=C1C[C@@H]1CCO,"[None, None, None, None, 84.0473004420003, 95.4497664809974, None, 106.243548789997, None, 97.3241358640091, None, None, None, None, 92.94412304401, None, None]"
CCCO[C@H](C)O,"[90.1943786060325, 86.0145411570273, 86.2749573920476, None, None, None, 99.9170030520617, None, None, 97.9491348280363, None, 94.2173388050414, None, None, 101.928796906047, None, None, 104.094957974036]"
NNC1CC1,"[63.325698243972, 76.9702539399976, None, None, None, None, None, 78.6582531499984, 98.1110321500021, None, None, None, None]"
COC1CCC(C=O)CC1,"[85.5106514299797, 86.911879027009, None, None, None, 83.1204696490218, None, None, None, None, 95.1843301740255, None, None, 93.3940469970511, None, None, None, None, 83.9763919250367, 88.2258828730444, None, None, None, None]"
C=CCNC[C@H](O)C=C,"[None, 93.0614672269634, 68.808871885986, 87.2432037789928, None, None, None, None, 109.657825259009, None, 107.508606934014, 77.8487665400268, None, 93.4141272850004, 92.3128489899987, None, None, 104.027187002029, 105.77856462103, 109.558051328011, None]"
C#CC[C@H](C)CC=C,"[None, 125.750293564008, None, None, None, 100.350611771001, None, 131.39661954602, 89.3271611680105, None, None, 100.506861512035, None, None, 85.3500091260286, None, 106.151932476015, 110.100219104034, None]"
CCCCc1nccn1C,"[89.3252786410509, 86.9589422020328, 76.3195271070354, 107.622813572011, None, None, None, None, 79.7620414810117, None, 99.962811209053, None, None, 97.0712497370412, None, 96.4337005930814, None, 85.6411733020782, None, 115.27654084502, 118.494406997064, 93.1154330010768, None, None]"
CC(C)Cc1nccn1C,"[87.3323100570176, None, 74.9371247799943, 108.274795423005, None, None, None, None, 79.610184302967, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CCN1CC1,"[78.3984644239944, None, 79.1056670669924, 75.8614455370505, 78.0891024869907, None, None, None, 91.6934976070286, None, None, None, None, None, 90.9775098380171, None, 92.2105650230072, None, 104.703641704033, None, None, None]"
CO/C=C/c1ccncc1,"[61.8366193869684, 101.383491584997, None, None, None, None, None, None, None, None, 98.1474276719994, None, None, 107.622186063012, 105.557053944018, 110.763496117036, 105.904693929997, None, None]"
C/C(C#N)=C\CO,"[None, None, None, None, 97.4954458210047, None, 87.9893119800353, None, None, 108.803785510025, None, None, None]"
CONCc1cccnc1,"[54.4997841590152, 55.8583411440095, 58.0364248830035, 97.949762336999, None, None, None, None, None, None, 96.050292594015, None, None, 79.1659079310186, 82.6711732050504, None, 110.981869249055, 111.414850459032, 105.424649545032, 105.950502087024]"
CNCc1cnccn1,"[84.452671256047, 72.9014855840331, 91.5843110410189, None, None, None, None, None, None, 92.1258513080427, None, None, 92.8487416760368, 72.3398650290242, None, 105.955522159047, 106.936318726032, 106.443096652029]"
CNCc1ccc(C)nc1,"[None, None, None, None, None, None, 99.7256128070099, None, None, None, None, None, None, 93.6419130520317, 78.9512998530254, None, None, 111.434303238054, 90.8375753310137, None, None, 105.19937381403]"
CN[C@H](C)c1cccnc1,"[84.6239812130425, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Nc1ncc(CO)cn1,"[113.065199129039, None, None, None, None, None, None, None, None, 104.876834188024, None, 104.404319911004, None, None, 102.515517821029, None]"
Nc1ncc(C=O)cn1,"[116.933164605046, None, None, None, None, None, None, None, None, 109.290732494044, None, 105.117797644022, None, None]"
Cc1c(C(C)C)noc1N,"[111.265503316981, None, None, None, None, None, None, None, 114.098706452033, None, 88.8791197420359, None, None, 88.1719170990379, None, None, None, None, None, None, None, None]"
C=CCO[C@H](C)/C=N/O,"[None, 95.8256443720115, None, None, None, None, None, 62.589002677995, 109.706143451994, None, 107.077508250996, 79.6647775860075, None, None, 101.660223054012, None, None, 106.241666263002, 82.1697935139965]"
CC#CCCCN,"[None, None, 123.887846852001, 77.4973615000223, 82.9322169490334, 86.6778181700292, 90.0795444590371, None, None, 87.6824600790252, None, 98.6971255560383, None, 89.9797705280393, None, 97.9823928050237, None]"
C[C@H](O)C[C@H](C)C(=O)O,"[None, None, None, None, None, None, None, 109.163348167009, 100.44599313901, None, None, None, 106.168247710009, 96.1601066690231, None, None, 101.028949000037, None, None, None]"
COCc1n[nH]nc1CN,"[84.7017923289531, 75.6531125490415, 106.445606687987, None, None, None, None, 103.57475301303, 77.7728379510401, None, 96.2630181450486, None, None, 85.6104253610489, None, 107.367417409049, 78.8082278010656, None, 100.995691023049, None]"
CCCc1[nH]c(=O)[nH]c1C,"[89.8894092320177, 72.3430025739806, 105.92163667299, None, None, None, None, None, 107.64916894998, None, 100.779827927023, None, None, 97.4088495790093, None, 83.8082195129976, None, 83.2936621330126, 82.9008414990056, 85.1259884130235, None, None]"
NCC(CN)(CN)CO,"[87.3869033400224, 81.1300111010178, None, None, None, None, 85.1027705800108, 100.373202095016, 101.476990426011, None, 88.918025300009, None, None, None, None, None, None, None, None, None, 91.1111692550363, None, 105.346210920016]"
C=CC[C@@H]1COC[C@@H]1N,"[None, 99.1093989689605, None, None, None, None, None, None, None, 109.567463962988, None, 105.738404044989, 83.7724515000166, None, None, 93.6965063350009, None, 92.3097114450066, None, None, 99.3804828569895, None]"
C=CC[C@@H]1CCC[C@@H]1N,"[None, 100.404577544972, None, None, None, None, None, None, None, 109.164603185006, None, 105.717696248005, 85.1128107240211, None, None, 97.2055366630232, None, 96.1870895560263, None, 96.9470029550339, None, None, 100.123453513004, None]"
C=CC(=O)OC(C)(C)C=C,"[None, 102.779699110004, None, None, 79.1050395579939, 74.0454344909984, None, 95.8388220610495, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CON(C)C(=O)CN,"[54.6234034320241, None, 75.5646337800152, None, None, 81.5021239380058, 84.4878117599939, 96.9526505360196, None, None, 93.2628976159899, None, None, 78.1047902120225, None, 104.327763813019, None]"
C=CC[C@](C)(N)C(=O)OC,"[None, 100.988788423995, None, None, None, None, None, 100.06070261302, None, 109.516635734045, None, 105.337425793931, 86.9777674720209, None, 102.13336484003, None, None, 102.316597468031, None, 98.385253583041, None, None]"
CN1CCNNCC1,"[80.5087771910168, None, None, None, None, None, None, None, 92.2450780180271, None, None, 88.9726185830495, None, 89.344103911039, None, 75.3406130670457, None, None, None, None, None]"
C=C/C=C/[C@H](C)N,"[None, 114.903800498998, None, None, None, None, 110.208150652011, None, 107.22748290201, 107.96229594101, 107.701879706025, None, 100.624833204022, None, None, 100.006109330015, None]"
Cc1cc2nc(N)nn2[nH]1,"[112.328503562972, None, None, None, None, 114.087411290026, None, None, None, None, None, 86.7010360030419, None, None, 120.159188374034, 94.591961678023, None, None]"
CCOC#CC(=O)OC,"[92.5820503509967, None, 119.273773174951, None, 116.314440731003, None, 95.4980846739824, 92.9610657869672, 101.921894306994, None, None, None, None, None, None, None]"
CCC[C@H](CC)CC(C)=O,"[88.0878308930005, 86.5247059738807, None, None, 88.2434531249643, None, 82.528728661982, 84.3924303919851, None, 100.056937558994, None, None, 96.0521751210103, None, 96.3006686850249, None, None, 96.0992382960341, None, 99.0008399120206, None, None, 88.4260582440027, None, 95.0833012249952, None, None]"
CC(C)(N)C#CC=O,"[None, None, 71.3741286780369, 117.248801632034, None, 114.662837043, None, None, None, None, None, None, None, 101.619434969044, None, 86.6213423600291]"
C=C(O)[C@H](O)C(=O)CC,"[None, 114.932038403998, None, None, None, None, 89.0422720819807, 84.3114817310111, 113.406564024997, None, 83.9820395059868, None, 103.565340378018, 88.7856209009866, None, 100.584672628017, None, None]"
CC(C)(C)CCCC#N,"[85.1799541870299, None, None, 84.6930072030466, 89.6390331410435, 82.1283779200297, None, None, 100.057565068028, None, None, None, None, None, None, None, None, None, None, 98.1825681760177, None, None, None]"
C[C@H](NCCO)C(=O)O,"[None, None, 85.4842960519393, 82.2005414549902, 95.6831998289787, None, None, 108.941209980999, 100.693231684992, None, None, None, 94.3635484019933, 92.3912876150146, None, 93.3231384800161, None, 105.429669617019, None]"
C#CCCOCC(=O)O,"[None, None, 78.6105624660296, 89.0830601670204, 81.0760453270114, None, None, 110.954886362016, 133.509442349036, 91.2184732940151, None, 97.7809624160329, None, 86.536628645029, None, None]"
NCCNC(=O)[C@@H](N)CO,"[91.8604150009995, None, None, 101.655202982025, None, None, None, None, 99.298279177983, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC/C1=N\C#N,"[90.7064259499881, None, None, None, None, None, None, None, None, 91.917518319998, None, None, None, None, 96.6815666480263, None, 92.4747463120179, None]"
CC(=O)C[C@H](C)ON=O,"[None, None, None, None, None, None, 41.189690760019, None, 95.0017250550228, None, None, 91.8980655410471, None, None, 101.668380671027, None, None]"
COC(=O)c1cnco1,"[95.560835574038, None, None, 113.645644954036, None, None, None, None, None, None, None, None, 118.107233944043, 117.55126097002]"
C=Cc1cnco1,"[None, 126.344544587005, None, None, None, None, None, None, None, None, 117.213661128016, 117.170990516017]"
CC[C@H](C)CNCN=O,"[88.4047229379852, None, None, None, 81.5673848739837, 49.6660823319844, 30.4272839010112, None, 99.234900769036, None, None, 96.0546851570396, None, None, 99.1050064060073, None, None, 87.5425255720219, None, 92.6115432740293, 60.6863953900189, None]"
C[C@H](CO)n1cccc1,"[None, None, 97.6949936830002, None, None, None, None, None, None, 102.703143012019, None, None, None, 96.0264472520395, None, 104.83604610302, 116.983365325027, 117.388736139038, None, None]"
CCO[C@H](C)CC(N)=O,"[87.1591175729911, None, None, None, None, 88.6224685610062, 102.944106468017, None, 101.123702859011, None, None, 93.4517778250124, None, None, 100.360651915012, None, None, None, None, 114.165849915006, None]"
C=C(CO)CC(C)C,"[None, 94.5267007419737, 82.8838987560127, 99.5003370759722, 74.6735710000177, 87.9504064220265, None, 110.157949932031, None, 81.2197448880053, None, 102.97485440901, 86.6307549950053, None, 95.1033815130158, None, None, None, None, None, None]"
CN1N=C(C#N)CC1=O,"[92.3109664630034, None, None, None, None, None, None, None, None, 93.667013412004, None, None, 76.8240443430101, None]"
CN1N=C(C(N)=O)CC1=O,"[91.1933729340071, None, None, 103.070863285982, 105.666868019027, None, None, None, None, None, 93.1072753840261, None, None, None, None, 77.7119695780155, None]"
C#CC/N=C/N(C)C,"[None, 109.795249729983, 68.0502135050109, None, None, None, None, 131.23095717001, 76.1450796050121, None, None, 90.826907678005, None, None, None, None, None]"
CCO[C@H](C)CCCO,"[89.0648624060307, 87.2588915039889, None, None, None, 91.8848878520091, 89.2524875970207, 98.5239330720119, 101.563586668006, None, None, 93.4524053340108, None, None, 100.888386984035, None, None, 97.6774234310089, None, 97.705661336009, None, 93.022561669026, None, 107.098843557014]"
NCCNC(=O)C(N)=O,"[88.5772879130132, 75.2282889560083, None, 107.957903377985, None, 88.5427749179577, None, None, None, None, None, None, None, None, None, None, None]"
NCCCNC(=O)C(N)=O,"[86.2335417980094, 81.9194174230223, 80.8934402080087, None, 107.705644760016, None, 85.6807063689784, 110.626699155024, None, None, None, None, None, None, None, None, None, None, None, None]"
CNc1cccc(CO)c1,"[76.6960325070122, 102.033590909033, None, None, None, None, None, None, None, None, 91.0678711340387, None, None, 90.4560498590496, 111.795120913035, 110.434053892047, 112.21680696104, None, None, 102.576386194018, 111.124313792052]"
CC(=O)C/C=N/NC(N)=O,"[None, None, 66.3113860660137, None, None, None, 88.2108226570111, None, None, 95.0550633200308, None, None, None, None, None, None, 113.21391876202, None]"
CC(=O)CC(C#N)C#N,"[88.2522382509778, None, None, 71.0591191600118, None, None, None, None, 95.0776536440451, None, None, 94.6013743130349, None, 86.1425529930251]"
CCO[C@H](CC)C(C)C,"[86.2473469959746, 84.4746340709559, None, None, 88.3614248169875, None, 87.9654666379885, None, 101.274305018988, None, None, 92.7131997319866, None, None, 95.3776029460012, None, 98.8803581840037, None, None, 92.9052174860012, None, None, None, None, None, None]"
CCOCCC(C)(C)C,"[87.3009346069898, 86.4858004159789, 84.0774208739956, 84.8410993269937, 84.4376110400137, 84.8661996870017, None, None, 101.269912455999, None, None, 93.5584543550284, None, 91.8635525459916, None, 98.137387527989, None, 99.937083340011, None, None, None, None, None, None, None, None]"
Cc1cnc(CO)cc1C,"[105.228239228064, None, None, None, 98.010003201061, 87.6059039810402, None, None, 103.696489759008, None, 90.0487965180077, None, None, None, 78.8044627470394, None, 104.213557175058, 112.036711878031, 91.2329060010143, None, None]"
Cc1ccnc(CO)c1C,"[102.484769879964, None, None, None, None, 97.0561895210079, 88.5358723189751, None, 104.057934942987, None, 91.128739506992, None, None, 112.513618718004, 106.928161109017, 78.8841563900166, None, 105.988152627, 89.2637827589921, None, None]"
C#CCOC(=O)[C@H](C)N,"[None, 120.378189014981, None, 100.489918768971, None, None, None, None, None, 86.1488280830093, None, None, 101.197748920967, None, None, 101.290620253018, None]"
NCC1(CN)COCO1,"[None, 81.2674355720276, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.9304383750323, None, 92.7728130870145, None]"
CON(C)C(=O)C=C(C)C,"[53.1713476060162, 58.8308512770309, 75.1485953130312, 71.1808559060612, None, 99.0529231590317, None, None, None, 96.7430625300494, None, None, 91.640786851019, None, None, 107.741412773068, 86.0346214450479, None, None, None, None, None]"
C=CCCC(=O)CCCO,"[None, 99.3240070469894, 71.022096129034, 85.8564088889272, None, 86.1670258439634, 85.8965694650041, 88.5132819949965, 97.6862085569867, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC/C=C/C=C/C=O,"[None, 78.5239662239986, 87.7866265730119, None, 117.988634743021, None, 99.3980531090165, None, 109.723086195023, None, 106.973341757045, 69.5141920020244, None, 107.73451017405, 108.97760550305, 108.050774710036, 111.974588487046, 89.3610466540319]"
C=C/C=C(\CN)C(=O)OC,"[None, 114.938941002981, None, 94.194120971993, 69.8605769700416, 102.935948851002, None, None, 91.5159125599776, 110.31357216403, None, 106.187072979997, 99.5687355570136, 70.9323623420108, None, 99.1997602650177, None, 97.9478798099681, None, None]"
Cc1ccnc2c1CCO2,"[103.792498636051, None, None, None, None, None, None, None, None, None, None, 90.9586845680646, None, None, 113.239646631062, 106.80579685404, 83.8966982820596, None, 93.2541124900477, None]"
CCn1nc(N)c(C#N)n1,"[None, 87.4333390060122, None, None, 115.707639528037, None, None, None, None, None, 102.077516539064, None, None, None, None, 95.3964282160607, None]"
CN1C=CCCCC1=O,"[81.6370383729862, None, None, None, None, None, None, None, None, 93.6688959390349, None, None, 104.601357737042, 107.402557912996, 80.3675876660523, None, 95.9022004699252, None, 93.7680423610343, None]"
CC(=O)C1=CCC=C[C@@H]1C,"[None, None, 96.1814419750049, None, None, None, None, None, None, None, 95.4692192600553, None, None, 106.680295053929, 72.437128924064, None, 108.995175755041, 108.584157360045, None, 100.542629525016, None, None]"
NCCCc1ccno1,"[88.2170977469952, 83.0583462580003, 78.8791363179936, 112.318463418962, None, None, None, None, None, 98.281714598017, None, 91.0063752520156, None, 99.3227520289926, None, 87.8161194960088, None, 121.887975669021, 115.048127569026]"
CCOC(=O)[C@H](N)C=O,"[None, None, None, None, None, None, None, None, 101.59056955501, None, None, 96.648308671039, None, None, 104.223597319032, None, 91.0408882470354]"
C[C@@H]1CCC[C@@H]1OO,"[None, None, None, None, None, None, None, None, 100.083920445997, None, None, None, 95.5338526869991, None, 94.9145013039933, None, 95.2345308940058, None, None, None]"
C[C@H]1CCC(C)(C)[C@@H]1C=O,"[None, None, None, None, 84.4539262740438, None, None, None, None, None, 100.507489021033, None, None, None, 94.894421016044, None, 95.38827059901, None, None, None, None, None, None, None, None, 87.006005377021]"
N[C@@H]1C[C@H](O)[C@@H](CO)O1,"[None, None, None, None, None, None, 96.8227561729909, None, None, 102.360523097992, None, None, 101.564214177005, None, None, 105.841943030013, None, 92.6448012510166, None, 103.717197555991]"
C=C(C)COCCOC,"[None, 100.459798336975, 93.7705523969923, 72.4823095719856, 85.2414500689817, 82.6680356600227, 85.4366053679883, 83.8728529399771, 110.671879803017, None, 88.6902395330134, None, None, 81.1262460470273, None, 94.7111883880073, None, 94.827905061998, None, 95.5093798360252, None, None]"
C#CCN(C)CCCN,"[None, 114.747550758, 66.4086499610178, 79.7840042959919, 80.3104843470181, 80.3851579180436, 79.3334528340236, 85.375736995035, 131.608717588019, 78.5791870160375, None, 91.6200790540356, None, None, 91.5297177580497, None, 96.7681628900217, None, 90.6744229910333, None, 98.5898215170239, None]"
C#CCOCCN,"[None, 118.089036182982, 72.472269428011, 87.3743531599827, 80.8087264930086, 87.6391619580276, 131.76371231102, 81.7481074660268, None, 96.2931385770083, None, 90.5169182320385, None, 100.222599935039, None]"
C#CCCOCCN,"[None, 125.445951698991, 76.0233428589628, 87.6874801509769, 87.984919416975, None, 88.643803866988, 131.721041698985, 89.5386317010116, None, 94.8304150979916, None, 94.7212285320176, None, 90.7497240709858, None, 101.073502138995, None]"
CC#CCOCC(C)=O,"[127.277022961005, None, 117.99302730601, 70.6581409089898, None, 79.17155551204, 83.1010168700353, None, 90.6788155540222, None, None, 81.6903766380298, None, 81.9853058680343, None, 93.8816214900329, None, None]"
COC(=O)c1cccn1N,"[92.622210927038, 100.516274147011, None, 118.175632425013, None, None, None, None, 70.2094719740525, None, 97.8154754110527, None, None, 117.512355412047, 117.977967090048, 119.104345745058, 87.5111501219941, None]"
CNCCOCOC,"[84.5555827320368, 84.95781600102, 80.314876910007, 86.7311564350372, 90.028716229987, 89.2073069489921, 85.165521479995, 91.3753505440114, None, None, 94.8228849900106, 90.2596395420104, None, 95.9348309380212, None, 95.9524011900125, None, 95.9567937530014, None, None]"
COC(=O)C#CCCO,"[94.313347682013, None, None, 125.05689611901, None, 128.328100535991, 76.5661381439122, 98.2509666569876, 98.2553592200122, None, None, 88.9086126650328, None, 95.7779536880605, None, 104.185319270022]"
CC(C)CNC(=O)C1CC1,"[88.3815051049725, None, 80.8099815110054, None, 98.2760670169956, None, 99.0874361539803, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(=O)NC(C)C,"[88.8163688419803, 84.7915261159762, 87.5801761119981, None, 98.837060063006, None, None, None, 100.051917487006, None, None, 97.4326949210204, None, 92.3912876150146, None, 106.33140004999, None, None, None, None, None, None, None]"
CC(C)(CO)CC=O,"[84.7413253959959, None, 83.1311373020306, 96.7643978359956, 80.1140740300146, 83.5754136740147, None, None, None, None, None, None, None, 94.2750696330383, None, 105.088932230023, 87.5349954640409, None, 87.2099458020411]"
C[C@H]1C[C@@H](C)N1C(C)(C)C,"[None, None, None, None, None, 78.4072495500079, 79.2430915380021, None, None, None, 98.8615329140156, None, None, None, 100.381359712031, None, None, 98.9324414309079, None, None, 100.045642397022, None, None, None, None, None, None, None, None]"
C[C@]12CCC[C@H](CN1)NC2,"[None, None, None, None, None, None, None, None, None, None, None, 100.868934205012, None, None, 97.4508926820101, None, 94.3597833480384, None, 97.4684629340371, None, None, 88.3921727579812, None, 91.6847124810508, 91.1343870880134, 88.8640595260383, None]"
CC(C)OCN(C)C,"[85.1203408320021, None, None, 81.8259185820443, 80.175569912002, 80.8526521230047, None, None, None, None, 92.9058449950353, None, None, None, 93.0903326410332, None, 92.9629483140338, None, None, None, None, None]"
CCn1cc(C#N)c(N)n1,"[None, 83.3137424209976, None, None, None, None, None, 113.93555411191, None, None, 101.817100304008, None, None, None, None, 118.885972613003, 94.6973831900065, None]"
C[C@@H]1NC(=O)CN(O)C1=O,"[None, None, None, None, None, None, 73.4875789900158, None, None, None, 102.016020657041, None, None, None, 109.063574236011, 84.0372602979187, None, 81.3157537650126]"
C[C@](N)(C#N)CO,"[None, None, None, None, None, 99.0629633030064, 102.550030816013, None, None, 102.321617540019, None, 94.1734131750096, None, 106.370933116997]"
C[C@@H]1CC(=O)CC[C@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 102.194860722018, None, None, None, 89.1138081080498, None, 89.6980189870016, None, 97.5632167930119, None, None, 87.7521135780277]"
CC/C=C/C[C@H](O)CC,"[75.8212849610092, 99.701767464963, None, 102.214313501004, None, None, None, 90.6769330269556, None, None, None, 83.6312619750163, None, 106.296887055005, 106.491414845014, 86.0214437560099, None, None, 105.403314239014, 98.6205694580176, None, 100.971218172004, None, None]"
CN(C=O)c1ccnn1C,"[None, 80.0055149730033, None, 115.68379418599, None, None, None, None, 82.5450438960122, None, 94.8385727150424, None, None, 94.3146027000098, None, 115.269010737039, 93.4053421590583, None, None]"
CC(C)[C@H](O)/C=C\CO,"[87.8951856300232, None, None, None, None, None, 95.2019004260168, 79.7840042960275, None, None, None, 94.6333772720254, None, None, None, None, 102.956029139022, 105.766014441026, 104.613280408011, 78.5967572680288, None, 103.320611868029]"
CC1=CCCOC1(C)C,"[None, None, None, None, None, None, None, None, None, 87.8004317710128, None, None, 107.782200858001, 83.9864320690113, None, 93.5314714679895, None, None, None, None, None, None, None]"
CCOC[C@H](N)C(=O)O,"[88.3457370919915, 93.3225109709821, 87.895813138986, None, None, None, None, 113.343813125013, 101.429927251023, None, None, 94.2217313680303, None, 94.3560182940123, None, None, 102.545638253024, None, None]"
CC/C(C)=C(\C)C(=O)O,"[73.0997784279961, 93.3695741459702, 97.3818666919704, None, 100.574004974972, None, None, 106.690335198011, 100.66813132502, None, None, 82.2576447740244, None, 85.1284984490172, None, None, 87.145312375026, None, None, 108.187571672012]"
COC[C@@H]1CCC(=O)N1C,"[85.11720328701, 86.2479745050087, None, None, None, None, None, None, 97.6736583769828, None, 95.6511968700239, None, None, 93.8891515980139, None, None, 96.729884841047, None, 94.1031321670087, None, 91.6326292340039, None, None]"
C=C[C@H](C)CC(=O)NC,"[None, None, None, None, 88.4461385320233, None, 98.2421815310455, 97.325390882006, 109.638999989021, None, 105.903438912036, None, None, None, None, 93.2666626700517, None, 106.859762628047, 92.7062971330397, None, None]"
C[C@H](O)[C@H](N)C(C)(C)O,"[None, None, None, None, None, 82.2419570490283, None, 97.4709729699951, 100.090823045051, None, None, None, None, None, 101.940092068019, None, None, None, None, None, None, None, 103.289863927035]"
C=C1CC(CCC)C1,"[None, None, None, 89.3823819600137, None, 89.1878541699698, None, None, 109.379838771998, None, None, None, 97.4163796870259, 97.3279009179996, None, 97.2513448200146, None, 100.099608170957, None, None, None, None]"
CCC=C=CC(C)=O,"[78.1242429909377, None, None, None, None, 86.5385111720242, None, 100.614793059941, None, None, 85.8118557500397, None, None, 90.9229165550479, 95.2376684390335, None, None]"
CCCc1cc(C=O)no1,"[90.2972900820223, 77.4415131989849, 111.925015276028, None, None, 100.807438323025, None, None, None, None, None, None, None, 97.6542055979962, None, None, None, 121.177007972033, 92.1591092850301]"
CCCc1cncn1C=O,"[88.9098676830296, 75.0507039089929, 110.865152574993, None, None, None, None, 83.0219507359852, None, None, 99.6722745420018, None, None, 96.2868634870241, None, 85.7152193639983, None, 116.097322617017, 113.85335043301, 93.4442477169957]"
C[C@H](O)CNCCC(=O)O,"[None, None, None, 86.952667111906, 82.7006661280116, 78.5346338769716, 94.6158070200341, None, 112.184804001978, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C(=O)ON,"[None, None, None, None, 70.2226496629835, 63.7323240759976, None, None, None, 108.071482507019, None, 88.2698085030048, None]"
C/C=C(\C)[C@H](C)CCO,"[100.227620006991, None, 97.2965254679718, None, None, None, 85.5972476720108, 94.3296629160075, 84.9088702990366, None, None, 105.86327833603, 86.6094196890235, None, None, None, 99.6252113670136, None, None, 95.898435416006, None, 93.0075014530283, None, 103.670134381003]"
COCN1NC1(C)C,"[86.3050778239715, 83.8596752509747, 69.4326158319807, None, None, 94.8172374090249, None, None, 97.0480319040285, None, None, 92.7345350380041, None, 82.5670067110281, None, None, None, None, None, None]"
CCOC/C=C/CO,"[87.654849682988, 85.9361025319757, 70.9800530259974, 96.4374656470006, None, 97.7006412640216, 81.311361201988, 101.389139166019, None, None, 93.7837300860304, None, 79.4056163690198, None, 108.257852680013, 108.145528569011, 80.4717541600033, None, 103.211425302019]"
C[C@@H]1C(=O)CCC[C@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 100.499958913017, None, None, None, 90.9975901260377, None, 97.6717758499875, None, 99.0893186810469, None, None, 88.0464152990338]"
CC(C)(C)C[C@H](O)CO,"[84.1721747329704, None, None, 84.3265419470087, None, None, None, 97.802297721979, 100.415245198017, None, None, None, None, None, None, None, None, 97.7985326679885, None, None, 103.308689196988, None, None, 102.944106468017]"
COc1cc(CO)ccn1,"[78.4423900539905, 105.174900962949, None, None, 98.6588475069923, 85.0858278369465, None, None, None, None, 97.4320674119863, None, None, 114.487762031978, 82.5707717649829, None, 103.075255848971, 113.804404730991, 107.113903773011]"
OCCCCOCCCO,"[96.3144738829187, 86.3584160889795, 90.1742983179762, 88.243453125, 88.332559402989, 85.8777441949803, 88.5785429308674, 87.5356229729679, 95.0983614409215, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)NOC(=O)[C@H]1N,"[84.3472497440278, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 82.7910274240332, None, 99.9722238440293, None]"
C=CC(=O)C(CC)CC,"[None, 92.9045899769671, None, None, 76.6947774889797, None, None, None, 107.502959352992, None, None, 85.8714691049962, None, None, None, None, None, None, None, None, None, None]"
CN1CCC(N)(C#N)CC1,"[84.2041776920323, None, None, None, 79.6741902210194, None, None, None, None, None, 92.3498720210122, None, None, None, None, None, None, 102.02041322003, None, None, None, None, None]"
CC(=O)[C@H](C)NCC(C)C,"[83.8603027599731, None, None, None, None, 84.2976765330103, 80.715227651995, 87.8324347300033, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@@H]1CC[C@H](CO)C1,"[None, None, None, None, None, None, None, None, 98.4856550230372, None, None, 97.333548499021, None, 95.9316933930291, None, None, 94.3930413250258, None, None, 93.4693480770394, None]"
COc1nncnc1C,"[74.0799474860183, 106.496434917001, None, None, None, None, None, 101.618179950976, None, None, None, None, 109.73814641102, 90.5690014790141, None, None]"
Cc1ccc(C)n1CC=O,"[110.273411588025, None, None, None, None, None, None, 74.4131547650331, None, None, 85.5376343170186, None, None, 117.479097435059, None, None, None, None, 83.250991521049, None, 88.9556758400566]"
COC(=O)C#CCCCO,"[95.3970557250235, None, None, 124.236741855977, None, 127.192936755004, 79.13829753491, 89.219857128996, None, 98.0495362680325, None, None, 87.4051011010478, None, 99.2530985300257, None, 94.272559597009, None, 103.931178124986]"
C#CCCC/C=C/C(C)=O,"[None, 125.203105715998, 79.465229724012, 73.4467909050118, 100.576515011002, None, 96.8848795639767, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H]1OC(=O)CC[C@@H]1C,"[90.5169182320385, None, None, None, None, None, None, None, None, None, 99.4526463920213, None, None, 97.5010934020261, None, None, 90.3142328250152, None, 95.834429498025, None, None, 101.215946682064, None, None]"
CCOc1nonc1OC,"[None, 72.9648639929801, 109.822232617022, None, None, None, None, 109.334030614971, 71.1331652220389, None, 105.757856824011, None, None, None, None, None, None, None]"
C/C=C1\CCC(C)(C)C1,"[101.283090144966, None, None, None, None, None, None, None, None, 84.5417775340004, None, None, 106.825249633027, 83.7843741710221, None, 97.0762698090285, None, None, None, None, None, None, None, 84.3303070009992, None]"
CC1(C)C[C@]1(N)C(=O)O,"[93.7228617130414, None, None, None, None, None, None, 109.973462285997, None, None, None, None, None, None, None, 107.671131765031, None, 94.4564197340441, None, None]"
OC[C@@H]1CC=C[C@H](O)C1,"[97.8675586579926, None, None, None, None, None, None, None, None, None, 94.5191706340284, None, None, 84.8417268360278, None, 107.157201894009, 110.705765289003, None, None, 98.6124118410025, None]"
C=CC[C@H](CCO)C(=O)O,"[None, 100.995691022978, None, None, 87.1177019790243, 95.0431406490253, None, None, 110.197482999002, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cc(C#N)n(C)c1,"[None, None, None, None, None, None, None, 83.144314991033, None, None, 100.128473584991, None, None, None, None, 118.171867370987, 93.1631236849921, None, None, None]"
NNc1nccc(N)n1,"[73.4662436839983, 91.9288134820052, None, None, None, None, 109.406194150003, None, None, None, None, None, 105.130975332988, 115.213789945, None, None]"
C#CCNC(=O)C=C,"[None, 114.994161795019, None, None, None, 100.220717407937, None, None, None, None, None, None, None, None]"
C/C(=N\O)c1ccoc1,"[99.5988559890089, None, None, 118.634969012959, None, None, None, None, None, 90.0224411400029, None, None, None, 119.300128553027, 117.956004274997, 117.197345894021]"
C[C@H](NO)c1ccoc1,"[None, None, 65.7033298449794, None, None, None, None, None, None, 101.524681109998, None, None, None, 81.5849551260106, 71.9426518319927, 118.730977890002, 117.783439300004, 118.058915751022]"
Cc1ccc([C@H](C)NO)o1,"[112.351721395985, None, None, None, None, None, None, 65.2885463959922, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](NO)c1ccco1,"[None, None, 65.3425121699986, None, None, None, None, None, None, 101.09609246301, None, None, None, 85.4315852960367, 72.414538600014, 117.691822986021, 118.208262893037, 118.020010193013]"
O=C(O)Cc1ccoc1,"[None, 111.478228868015, 83.613691723025, 104.115038261985, None, None, None, None, None, None, 81.1921344920393, None, None, None, 117.967926946038]"
C=CCCC1=CCCCO1,"[None, 99.6735295599987, 63.618744946999, 102.572621139991, None, None, None, None, None, None, 109.091184632049, None, 105.719578775001, 84.4357285130184, None, 87.1415473210355, None, 111.385985045069, 82.7627895190331, None, 98.3331703360298, None, 94.2399291290557, None]"
CCCCC(C)(O)O,"[89.35163401902, 86.1689083709943, 89.4319551710312, 87.2890119360199, 89.037252010029, 101.687205941015, None, 100.149181382046, None, None, 97.15031587102, None, 95.9134956320394, None, 98.2986573410456, None, 101.404826891051, None, None, None, None]"
O=C1OC(=C2CC2)C12CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 97.4057120340529, None, None, None, None, None, None, None]"
C=CCC#CCCO,"[None, 88.1719170990023, 112.213669416013, None, 126.093540986997, 77.1980397070289, None, 109.790229658032, None, 107.613400937034, 77.1340337890122, None, 89.7425721260318, None, 94.2825997410193, None, None]"
CON(C)C(=O)N(C)C,"[53.3721504859729, None, 74.1100679179779, 68.1336722020143, None, 88.2459631610293, 86.0132861390305, None, 96.4211504130061, None, None, 93.811340482032, None, None, 92.792265866001, None, None, None, None, None]"
CON(C)C(=O)N(C)OC,"[57.6316815780266, 56.290694844988, 78.0514519469788, 71.4481747400283, None, None, None, None, None, 96.64391610805, None, None, 95.0211778340094, None, None, None, None, None, None, None, None]"
CC(C)c1cc(CO)no1,"[76.531625149035, None, 108.833905942021, None, None, 104.545509436004, 86.3082153689993, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)C/C=C\CO,"[86.6884858230379, None, None, 71.338988173983, 99.3089468310274, None, 96.230387677024, None, 100.546394579006, None, None, None, None, None, None, None, None, 85.8488787810175, None, 104.197241941027, 107.051152873027, 79.3604357210269, None, None]"
COC(C)(C)OOC(C)=O,"[86.7117036559436, None, None, None, None, 40.9091942369425, 80.7070700349799, None, None, 96.4424857189879, None, None, None, None, None, None, None, None, 97.7997876859853, None, None]"
CC1(C)CC(N)C1,"[88.3997028659979, None, None, None, 88.0012346510052, None, None, 100.833793700994, None, None, None, None, None, None, None, 90.0243236669981, 97.7608821280122, None, None, None]"
OC[C@H]1C[C@H]1CO,"[95.9342034289871, None, None, None, None, 95.9235357759783, None, 104.842948702002, 90.958684568029, None, None, 107.26576095102, None, None, 90.9894325090227, None, 104.900679529999]"
CC1=CCn2nnnc21,"[111.963920834037, None, None, None, None, None, None, None, None, None, 88.5816804760378, None, None, None, 81.2398251760259, None]"
CCOC(=O)C#CC1CC1,"[89.975377964979, 94.5166605979634, 95.6982600450121, None, 120.803640116977, None, 136.115487225984, None, None, None, 101.540996343992, None, None, 95.8727075469996, None, 96.6821941570247, None, None, None, None]"
C/C(O)=C1/CCC=C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 81.6094279770202, None, None, None, 107.570730325035, 108.004339044046, None, 100.658091181045, None, None]"
C=C[C@H](O)C#CC1(C)CC1,"[None, None, None, None, None, 131.081610027995, 88.8176238600128, None, None, None, 110.89276297103, None, 108.254087625915, None, 107.171634601008, 98.6682601420042, None, None, None, None, None, None]"
CN(C)/C=C/C=C/N(C)C,"[59.5286412849813, None, 95.7472057469955, None, 115.718934690009, None, None, None, None, 88.8590394540153, None, None, None, None, None, None, 100.341826645024, None, None, None, None, None, None, None, None]"
CC(CCN)CCN,"[83.3677081950397, 84.6133135600338, None, None, None, None, None, 98.687085412028, None, None, 90.3738461800074, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(CO)ON,"[None, None, 86.0208162470115, 98.3714483850045, 61.6897822810181, 57.9548487130311, None, None, None, None, None, None, 92.9704784220148, None, 106.136872260017, 81.8246635640118, None]"
C=C(C)c1ncco1,"[None, None, 121.02264075803, None, None, None, None, None, 110.330514907023, None, 88.4580612030289, None, None, 116.817075440018, 119.574977495011]"
CC(=O)C[C@@H]1C=CCO1,"[85.2320374340054, None, 84.5530726960075, None, None, None, None, None, None, 94.8159823910281, None, None, 90.8720883260336, None, None, 114.836657036025, 114.537335243031, 78.8345831790347, None]"
CC(C)(N)C#C[C@@H]1CO1,"[None, None, 74.544304146023, 116.01135388402, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)N1CCCN1,"[86.6144397610465, 101.000083585967, None, 75.6041668470224, None, None, None, None, None, 92.376227399017, None, None, 101.699756121019, 92.4534110060361, None, 97.3893968000584, None, 94.0943470410309, None, 74.4658655210427]"
CC(C)[C@@H]1C=COC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.5413827950158, None, None, None, None, 116.632587794021, 115.375687267019]"
CCCCN[C@H](C)C(=O)O,"[88.4317058249884, 87.9717417279726, 84.0284751719765, 84.8831424299589, None, None, None, None, 110.595951213995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1OOC(C)(C)O1,"[None, None, None, None, None, None, None, None, None, 97.5086235100071, None, None, None, None, None, None, None, None, None]"
COC1(OC)CCOO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.216324845019, None, 94.7708017430708, None]"
C=C(C(C)=O)[C@H](C)C=O,"[None, 93.7172141320199, 85.8143657859977, None, None, None, None, None, 109.840430378048, None, 95.670022140012, None, None, None, 100.784847999046, None, None, 88.902965084047]"
CNCCOCCOC,"[83.5264679719955, 84.8674547050342, 79.7965544759959, 86.328923166054, 86.2762124100087, 82.6354051919624, 85.4303302780042, None, 91.3991958859155, None, None, 96.4983340200252, 90.4422446610131, None, 95.2056654800073, None, 94.9772522040133, None, 94.8492403680154, None, 95.4905545660014, None, None]"
CN(CCO)CCC(=O)O,"[79.574416289986, 80.8934402080087, 80.3261720720141, 96.6941168279946, 78.0094088440136, 77.3787622990363, 93.598614931034, None, 112.263870135993, 92.5299671040212, None, None, 91.3784880890035, None, 91.5943511850292, None, 104.21669472005, 91.5491705370006, None, 92.0059970891313, None, 112.780310043044]"
C=COC[C@@H]1O[C@@H]1CO,"[None, 103.532709909993, 64.7934417949938, None, None, None, None, 93.9167619939798, None, 111.062190400995, None, 109.071104343992, 95.6380191809858, None, None, None, 91.169527591996, None, 105.673770618009]"
CNCCCc1cnc[nH]1,"[83.8113570580253, 86.1444355199847, 84.774583373019, 79.9904547570413, 114.512234882988, None, None, None, None, None, 92.1089085650142, None, None, 94.0165359250133, 91.8610425099979, None, 97.9792552599959, None, 86.4098718269923, None, 115.372549722027, 115.968055763022, 96.1676367770041]"
C[C@H](N)C(=O)N(C)C,"[None, None, None, None, 91.6338842520007, 90.7371738909818, None, 100.639265911022, None, None, None, 99.7726759820337, None, 91.3025595000168, None, None, None, None, None]"
CN1O[C@H](CO)CC1=O,"[None, None, None, None, None, None, None, None, None, 92.8550167660209, None, None, None, 93.8025553560185, None, None, 96.6577213060152, None]"
CO[C@H](C)c1ccncc1,"[86.1751834609784, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@@H]1CCCN1,"[86.9752574359559, None, 85.8859018119954, None, None, None, None, None, None, None, None, None, 94.5750189350301, None, None, None, 97.5017209110245, None, None, 95.8990629250045, None, 95.7246154230169, None, None, None, 90.7861195930366]"
Cc1cccn1C=O,"[111.022029824989, None, None, None, None, None, None, None, 86.8252827850136, None, None, 117.52302306502, 117.469057291013, 118.278543901038, 93.9217820660385]"
CC(=O)NCC1CNC1,"[89.0184267399696, None, 97.4195172319467, 98.5728787739953, 84.2349256329904, None, None, None, None, 97.4032019980235, None, None, 106.111771900009, 90.9643321490147, None, 99.0943387529985, None, None, 92.5331046490133, None, None]"
NC(=O)C1CNC1,"[102.564463523012, None, 88.7749532480492, None, None, None, None, 113.103477178085, None, 93.9129969400607, None, None, None, None, None]"
CN(C)C1CNC1,"[79.9264488390246, None, 83.3990836450318, None, None, None, None, 92.0568253180387, None, None, None, None, None, 92.8154836990137, None, None, 92.8380740229567, None, None]"
CC1(O)CNC1,"[90.6769330270269, 99.6672544700145, None, None, None, None, 100.506234003036, None, None, 102.70251550302, None, None, 93.1725363200397, None, None]"
CN[C@@H]1CCCCNC1,"[83.8916782100009, None, None, None, None, None, None, None, None, 91.3157371890192, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)/C(C)=C(/C)N,"[None, None, None, None, None, None, 101.563586668042, None, 97.3448436610282, None, None, 87.1446848659919, None, None, 91.2329060010143, None, None, 97.9993355480166, None]"
COC(=O)/C=C(\N)C(C)C,"[None, None, None, None, None, 113.136107646038, None, None, None, None, None, None, None, 99.8009138870337, None, 86.6891133320363, None, None, None, None, None, None]"
CCc1[nH]cnc(=O)c1C,"[None, 102.549403306979, None, None, None, None, None, None, 107.174772146, None, 100.073252793024, None, None, 86.045289098021, None, 93.2741927780327, 103.062078160004, 88.4737489280249, None, None]"
CCc1ncc(C(N)=O)[nH]1,"[None, 108.895401824115, None, None, None, 112.648533153127, 103.36955757012, None, None, None, 100.137258711112, None, None, 86.3044503151514, None, 114.261231283122, None, None, 94.6239646370848]"
COC(=O)C[C@]1(C)CO1,"[93.5904573140189, 101.485148042991, None, 92.0455301559958, None, None, None, None, None, 98.3607807319957, None, None, 93.0765274429967, None, 99.7400455140091, None, None, 103.079648411995, None]"
CC(C)(C)C#CC1(C)CC1,"[75.4046189849555, None, None, 119.800880735011, None, 129.881185310958, 88.489436653021, None, None, None, 101.621317496003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1C(N)=N[C@@H](O)[C@H]1O,"[83.8157496210499, None, 113.272904608049, None, None, None, None, None, None, 90.8149850070351, None, None, 100.909722290052, None, None, 106.954516487057, None, None]"
CCOC(=O)/C(C)=C/C#N,"[None, 96.7587502550098, None, None, 101.67528327001, None, None, None, None, 101.677165797041, None, None, 95.9229082670513, None, 85.3901697020342, None, None, 108.794372875013]"
CC(C)=CCON,"[97.5751394639818, None, None, None, 41.3923761670067, 56.7864269550205, 87.110171870972, None, None, None, None, None, 107.73200013802, None, None, 82.0731571280265, None]"
CCCc1ccc(C=O)[nH]1,"[89.2123270209794, 73.7122272119836, 109.335285633003, None, None, None, 111.588670451914, None, None, None, 99.3327921730029, None, None, 96.7280023140161, None, 84.2393181959079, None, 117.861250416022, 117.652917428013, None, 97.0329716879952]"
CC(C)[C@@H]1NCCN1C,"[87.341095183031, None, None, None, None, None, None, 76.9319758909873, None, None, None, None, 94.2091811880263, None, None, None, None, 90.0224411400386, 91.3558977650248, None, 90.0124009960282, None, 91.6213340720324, None, None]"
COC(=O)c1ncc(C)o1,"[96.0277022701077, None, None, 108.587922414142, None, None, None, 115.047500060027, None, None, None, None, None, 117.352340617129, 87.9924495251343, None, None]"
COCn1cccn1,"[None, 82.807342657992, 98.859650386949, None, None, None, None, None, 98.8734555849855, None, None, None, None, 118.544607717009, 118.986374052999, 115.461028491018]"
COC[C@]1(O)CCNC1,"[None, None, None, None, None, None, None, None, None, 95.4654542059935, None, None, 95.4497664809974, None, 103.036350290998, 96.7160796430105, None, 89.987928144983, None, 94.7494664370177, 88.7548729599929, None]"
N[C@]1(CO)CCNC1,"[None, None, None, None, None, None, None, None, 102.412606345039, None, 92.6015031300189, None, None, 96.9633181890284, None, 89.7714375400302, None, 91.9143807750416, 89.7331594910198, None]"
NC[C@]1(O)CCNC1,"[None, None, None, None, None, None, None, None, 98.8251373920361, None, 91.9181458290321, None, None, 96.6332484550056, None, 89.6810762440087, None, 93.2810953770153, 88.5471674810179, None]"
COC[C@]1(N)CCNC1,"[None, None, None, None, None, None, None, None, None, 95.2508461280359, None, None, 94.0146533980181, None, 99.6440366370375, None, 97.2174593340288, None, 89.0541947530219, None, 93.405969668021, 88.742950289023, None]"
Cc1[nH]ncc(=O)c1O,"[109.078634451973, None, None, None, None, None, None, 120.287827718995, None, 88.9136327370201, None, None, None, None, None]"
CCOCCOCC=O,"[87.949151403994, 86.3226480759985, 85.9605753830209, 83.1769454590219, 86.2555046129897, 75.9034886399801, 79.1282573910067, None, 101.385374111993, None, None, 93.9857879840196, None, 92.8512517119948, None, 94.8912834710163, None, 80.5972559600431, None, 88.9970914340234]"
CCOC[C@](C)(N)C(=O)O,"[88.3225192590857, None, 88.7398127441023, None, None, None, None, None, 111.589297961127, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCC(CO)CO,"[92.168521920042, 84.9207929700422, 92.528084577026, 91.7361682190635, 93.3018031740343, 91.6357667790316, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCC(C)(C)C(=O)O,"[None, 87.5977463639894, 86.7550017770127, 74.551834254004, 79.6133218479948, None, 91.3552702560264, None, 110.167362567007, 101.536603781003, None, None, 93.405969668021, None, 94.4413595180108, None, None, None, None, None, None, None, 112.275792806998]"
Cc1coc(=O)[nH]1,"[113.099712123987, None, None, None, None, None, None, 86.9834150530067, None, None, 119.710519439026, 85.8426036910334]"
CN(C)/C(C#N)=C/C=O,"[78.2284094849957, None, None, None, None, None, 100.607890460994, None, 90.1134299450228, None, None, None, None, None, 112.034201842038, 88.596113183037]"
CC(=O)Cc1ccc[nH]1,"[86.7562567950095, None, 71.1375577849922, 104.780197802018, None, None, None, None, None, 94.8385727150067, None, None, 72.8155168510004, None, 117.562556132027, 117.623424505016, 117.974202036022, 93.9832779480259]"
Cc1nnc(CN)o1,"[116.670865843031, None, None, None, 106.995932080988, 77.5745451070057, None, None, 91.7964090830184, None, None, 79.6026541950217, None, 102.139012421016, None]"
N#C[C@H](N)CO,"[None, None, None, None, 98.8019195589877, None, None, None, None, None, None]"
CC(=O)Cc1ccnnc1,"[85.02621448199, None, 71.433114523995, 95.0889488059809, None, None, None, None, None, None, 94.721856041016, None, None, 84.9427557849867, None, 110.902175606007, 107.771533204956, 106.765008769036]"
CCCOC(=O)[C@H](C)N,"[90.4146342649758, 88.3482471279851, None, 101.438084867967, None, None, None, None, 99.6672544700145, None, None, 97.9121117970228, None, 96.3370642070044, None, None, 101.093582427016, None, None, 101.102995062028, None]"
N#Cc1c[nH]cc1C#N,"[None, None, None, None, None, None, None, None, None, 120.54636142702, 101.038361635013, None]"
COc1c(N)cccc1O,"[51.044719605035, 103.187579960008, None, 104.630850660038, None, None, None, None, 111.950743145034, None, 96.58744029805, None, None, None, None, 112.620922757019, 110.992536902064, 114.110629123039, 110.272156570028]"
COCCN1C=CC=CC1,"[84.4212958059835, 85.2634128839976, None, 62.974293204021, None, None, None, None, None, None, 96.0120145450403, None, None, 93.0978627490499, None, 87.5833136570616, None, 105.280949984038, None, None, None, None, None]"
CCN(CC)/C(N)=N/N,"[79.5537084930383, 65.9298605939782, None, None, 94.957799424991, 103.898547657032, None, 68.1819903950349, 99.4928069680269, None, None, 88.8659420530335, None, None, None, None, None, None, 77.5632499450343, None, 77.29028353001, None]"
CCc1[nH]ccc(=O)c1O,"[76.1224892809978, 107.004717207002, None, None, None, None, None, None, 121.000050434016, None, 99.529202490042, None, None, 84.2945389880182, None, 85.8062081690183, 111.823986326998, 115.238890305044, 88.7165949110182]"
CCC[C@H](O)CCOC,"[88.9475182230059, 88.859666962978, None, None, None, 88.8841398140232, 86.9815325260114, 86.3031952969763, 100.00422680302, None, None, 97.0204215080269, None, 98.9104786160347, None, None, 107.710037323005, 99.4827668240166, None, 94.288247322005, None, 96.055312666038, None, None]"
CC(C)OC(=O)CCC#N,"[89.3648117079511, None, 96.7926357409956, 102.587681356025, None, 93.2867429580367, 78.902354151042, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC(N)(CN)CC1,"[81.1632690779695, None, None, None, 87.087581546922, 75.1805982720217, 87.5701359680235, None, None, None, 90.3889063960051, None, None, None, None, None, None, 98.8690630220322, None, 89.787752773989, None, 98.2679094000519, None, None, None, None, None]"
CNCCC1CC1,"[83.1556101530045, 82.8318155090016, None, 96.6878417380462, None, None, None, 91.338955022032, None, None, 92.7634004520382, 89.3045708440318, None, 95.6794347750239, None, 104.354119191024, None, None, None, None]"
OC[C@H]1OCC=C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 92.6372711430356, None, None, 78.6268777000241, None, 109.308930255034, 109.329010543019, None, None]"
O=CC1=CC(=O)OC1,"[None, 96.7179621700058, None, None, None, None, None, None, 82.3774989930072, 115.321721493013, 75.8087347810053, None]"
C=C/C=C/[C@H](C)OO,"[None, 115.367529650004, None, None, None, None, 45.5734686340087, 110.286589277027, None, 107.518647078024, 99.8253867380433, 108.602982630033, None, 101.98841026104, None, None, None]"
CCCOCn1ccnc1,"[90.4974654529807, 88.3225192589787, 87.8016867890096, 83.6268694119917, 83.1198421399878, None, None, None, None, None, 100.04877994205, None, None, 98.1518202350239, None, 96.2197200240153, None, None, None, 118.807533987915, 115.549507260008, 114.805281586033]"
Cc1cn2c(n1)CNCC2,"[108.396532168983, None, None, None, None, None, None, None, None, None, None, 90.1661407010324, None, None, 118.823221713019, 79.7614139720132, None, 94.787744486028, 91.4324538630099, None, 91.5930961670324, None]"
Cc1cnc2n1CCNC2,"[111.871049502022, None, None, None, None, None, None, None, None, None, None, 87.0580886240678, None, None, 115.387609938061, 91.4776345110742, None, 91.3772330710423, None, 94.8793608000464, 79.9521767080667, None]"
CN(CCN)C1CC1,"[74.7827575659917, 76.5466853650326, 73.2936787090059, 85.5169265200352, 87.0863265289966, None, None, None, 92.3228891339376, None, None, 90.1937510970341, None, 86.9332143330264, None, 99.1483045270406, None, 98.0608314299326, None, None, None, None]"
CC(=O)NCCNC1CC1,"[89.2600177050016, None, 98.0012180749048, 98.0533013219873, 76.1406870420232, 80.6769496029489, 91.4324538629742, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1CC[C@@H](C)C1,"[None, 100.311706212957, None, None, None, None, None, None, None, None, 98.0903243529652, None, None, None, 96.3376917159671, None, 95.7861113049686, None, None, None, None, None, 96.5874402980143, None]"
CCOC(=O)[C@@H]1C=CCN1,"[90.4278119539782, None, 100.578397537961, None, None, None, None, None, None, None, 101.536603781039, None, None, 96.301296194059, None, None, 114.78394627998, 113.643134918006, 76.3157620530449, None, 95.4654542060291]"
C=C=C(CCC)OC=C,"[None, None, None, 75.1241224619859, 87.3329375659803, None, 74.1596411289955, None, None, None, 86.5221959380297, None, 94.7118158970414, None, 100.331158992015, None, None, 106.456901850029, 113.317457747008, None]"
Cc1cc2n(c1)CCC2,"[107.938450599034, None, None, None, None, None, None, None, None, None, 89.1407909950173, None, None, 117.563183641025, 118.134844340009, 91.4431215160186, None, 96.438093155999, None, 85.963712928013, None]"
CCC1=CN(C)C=CC1,"[72.3869282039767, 101.864163478997, None, None, None, None, None, None, None, 99.9684587900388, None, None, 81.7882680420324, None, 110.312317146033, None, None, None, 110.009857808012, 111.362767212021, 69.1282739670357, None]"
C=CCOCCC(C)(C)O,"[None, 96.498961528988, 72.2131082110232, 87.0373808269774, 88.8195063870437, 87.1986506399983, 84.0378878069885, None, 98.4800074420158, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C/C(C)=C/CC=O,"[None, 110.617286519977, 99.3654226409918, None, 92.7709305599835, 63.483830511983, None, 109.230491630018, None, 107.392517769021, 89.6246004340086, None, None, 107.735765192011, 72.2601713860114, None, 88.7655406130016]"
Cc1ccc(NN=O)nc1,"[105.334288249046, None, None, None, 82.9686124710129, 39.4646685190226, None, None, None, None, 89.3861470140756, None, None, 110.835659652067, 113.363893413069, 84.3924303920564, 107.036092657065]"
C=C(O)/C=N/N(C)C,"[None, None, None, None, None, None, None, 113.943711729032, None, 86.1551031730291, 103.711549975041, None, None, None, None, None, None]"
Cc1ccc2c(n1)COC2,"[100.567729884988, None, None, None, None, None, None, None, None, None, None, 90.6687754100118, None, None, 112.162213678, None, None, None, None, None]"
Cc1nn(C)cc1NO,"[None, None, None, None, None, None, None, 48.2817974779837, None, None, None, None, 92.0775331149864, None, None, None, 77.1704293109916, None]"
CC(C)(O)c1cncnc1,"[None, None, 85.7007866569991, 98.2697919269758, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1[nH]n(C)c(=O)c1N,"[100.02242456401, None, None, None, None, None, None, 112.471575615004, None, 83.727898360915, None, None, None, 92.6849618269152, None, None, 84.2085702549142, None]"
CN1CO1,"[67.8067400130014, None, None, None, None, None, None, 103.25033086001, None]"
COCCn1ccnc1,"[85.52069157399, 86.1287477950243, 81.0107843909621, 84.3974504639724, None, None, None, None, None, 95.9235357759783, None, None, 94.8109623190051, None, 94.5116405260117, None, 118.589788365037, 115.240145323005, 115.966800745025]"
CNc1nnccc1C,"[80.4121408050468, 104.509741422987, None, None, None, None, None, 103.885997476993, None, 91.7606410700374, None, None, 93.6463056150206, 108.319348562036, 110.828757053049, 89.8956843220376, None, None]"
N#CC12CC(C1)C2,"[None, None, None, None, None, None, None, None, 106.118674499063, None, None, None, None, None, None]"
O=CC12CCN(CC1)C2,"[None, 93.3494938579853, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.920510472013, None]"
CCc1ccc(/C=N/O)o1,"[73.2139850659575, 110.561438218975, None, None, None, 121.989632126943, None, 64.09251424198, None, None, 101.018281347028, None, None, 81.4293328940112, None, 118.242148379023, 118.776786047029, 105.508735750998, 88.9330855160067]"
CCc1nccn1O,"[78.4423900539548, 109.605114502964, None, None, None, None, 54.0523702420034, None, 99.1263417119891, None, None, 85.91853228002, None, 114.979101579022, 119.808410842992, 76.9633513410151]"
CC(C)On1ccnc1,"[89.7890077920215, None, 64.6961779000253, 50.4441934920174, None, None, None, None, None, None, None, None, 95.2389234570303, None, None, None, 120.02364643002, 114.974709016033, 116.541598989036]"
CCOn1ccnc1,"[91.0107678150045, 63.352681130993, 48.6099846850112, None, None, None, None, None, 101.718581391008, None, None, 96.2925110680098, None, 119.888731995039, 115.036832407054, 116.362131415026]"
C=CCOn1ccnc1,"[None, 98.7931344330099, 48.0082035540324, 48.0471091120056, None, None, None, None, None, 109.944596872034, None, 107.542492420035, 82.9052340620302, None, 119.889987013036, 115.05063760502, 116.372799068034]"
CCc1cccn1N,"[74.6208602440081, 109.14264036999, None, None, None, None, 60.7322035470102, None, 99.1734048870129, None, None, 83.8251622560261, None, 117.368655851017, 117.041096153024, 118.070838421956, 83.5779237100083, None]"
Cc1cccn1N,"[111.200242381003, None, None, None, None, None, None, 85.8482512720191, None, None, 117.405051373032, 117.400658809936, 118.104723908049, 83.2365588140141, None]"
CCCCc1cccn1N,"[89.1935017509912, 86.7631593939921, 73.3539195729965, 109.484005265984, None, None, None, None, 61.2549185440103, None, 100.121570986045, None, None, 97.1057627319898, None, 96.2492129470478, None, 83.9318387860422, None, 117.370538378048, 117.107612107034, 118.097193800032, 83.4800323060415, None]"
CCCc1cccn1N,"[88.4787690000123, 73.09601337397, 109.591309304999, None, None, None, None, 61.2749988320309, None, 100.07890037401, None, None, 96.0791580080135, None, 84.189117475999, None, 117.363008269996, 117.058666405015, 118.065190841006, 83.4806598150042, None]"
CNC(=O)N1CCOCC1,"[95.0814186979643, 92.9704784220148, None, 89.8875267049868, None, None, None, None, None, None, 93.331923605994, None, None, 100.410852634992, 92.3944251600067, None, 95.4315687200077, None, None, None, None, None]"
O=COCC1CC1,"[None, 101.512758439028, None, 97.5117610549991, None, None, None, 97.9541549000236, None, None, None, None, None, None, None]"
CCCc1coc(C)n1,"[89.3102184249819, 77.3273065609879, 108.549644365025, None, None, None, 112.838668380004, None, None, None, None, None, 97.1132928400421, None, 87.406983628043, None, 119.318953823015, 89.8605438180193, None, None]"
C[C@@H]1CCN(CCO)C1,"[None, None, None, None, 80.6411815900392, 79.8442451600181, 97.4615603350189, None, None, 100.624833204022, None, None, None, 96.0772754810182, None, 89.9220397000067, None, 90.1115474180276, None, 92.2180951310239, None, 105.454142468029, 89.9684753660321, None]"
CCc1ccc(N)cn1,"[78.6375453529972, 98.4404743749729, None, None, None, 106.33704763094, None, None, None, 100.203774665015, None, None, 86.2492295230055, None, 111.303781366027, 111.030187442004, 91.4180211560107, None, 104.952135268012]"
N#CC[C@H](O)CO,"[None, None, None, None, None, 97.6473029990136, 93.5917123320158, None, None, 105.936696889023, 93.4298150099965, None, 105.421512000004]"
COCc1ncc(C)[nH]1,"[84.2161003629665, 73.9255802720157, 105.181176052969, None, None, None, 111.755587845992, None, None, 96.0333498510221, None, None, 83.7492336670395, None, 115.694461838999, 87.7508585600309, None, None, None]"
CNCC1CCNCC1,"[82.5826944359885, 83.6187117950123, 80.3537824680158, None, None, None, None, None, None, 91.6702797740159, None, None, 93.0727623890062, 90.3587859640098, None, 95.6612370140342, None, None, None, None, 94.7425638380351, None, None, None, None]"
C=Cc1ccc(CC)o1,"[None, 124.760084361975, None, None, None, 110.211288197003, 73.1788445620105, None, None, 111.565452619044, None, 102.800406907023, 118.144256975021, 118.283563973026, 81.4789061050287, None, 100.988160915032, None, None]"
Cc1nccn1CO,"[109.900671241967, None, None, None, None, None, 91.9865443100021, None, 89.9747504560163, None, None, 115.467303581002, 118.496917033022, None, None, 104.671638745042]"
CC[C@H](O)CCOC=O,"[90.9022087579932, None, None, None, 93.0024813809697, 98.1831956850161, 104.359766772045, None, 100.132238639018, None, None, 98.3538781330132, None, None, 107.693094580047, 99.270668782017, None, 100.779200418025, None, 101.659595545014]"
NCCC1(C(=O)O)CC1,"[86.1042749440148, 78.5697743810256, None, 102.383113422006, None, 109.494045409995, None, None, None, 97.4364599750109, None, 92.3668147640051, None, 93.5735145710261, None, 111.950743144999, None, None, None, None]"
NC1(CCC(=O)O)CC1,"[94.898813579033, 88.9613234210424, None, 93.9525300069966, None, 112.052399602992, None, None, None, 94.6402798710436, None, 95.0996164590254, None, 90.9756273110219, None, 111.51462439003, None, None, None, None]"
COCOCc1ccco1,"[84.6522191180069, 89.5599670070291, 88.9519107859948, 69.1759646509866, 106.148794931023, None, None, None, None, None, 96.1914821189796, None, None, 96.0578227020317, None, 82.0530768400058, None, 118.252188523033, 118.120411632974, 118.08401611103]"
Cc1ccc2c(c1)CC2=O,"[102.696240413, None, None, None, None, None, None, None, None, None, None, 88.8715896340192, None, None, 111.027677406011, 111.973960978011, 111.633223591016, 90.3223904419946, None]"
C=C[C@H](O)CC1CC1,"[None, None, None, None, 98.2823421070154, None, None, None, 109.439452127026, None, 107.578260433016, None, 104.072367650022, 97.3147232290329, None, 104.776432748028, None, None, None, None]"
CO[C@H](CO)COC(C)=O,"[85.3324388740016, None, None, 97.8568910049838, None, 93.5208038150165, 101.896166437987, 95.6392741990183, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=CCCCc1ccco1,"[None, 84.561857822021, 83.1367848829806, 74.7149865939845, 110.777928823999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1oc(C)c(C)c1=O,"[83.7492336670038, 78.5333788590105, None, None, 111.129333864004, None, 113.762361627991, None, None, None, 101.489540606051, None, None, None, None, 90.2006536960166, None, None, 89.6923714060515, None, None]"
CCOc1cc(C)on1,"[None, 74.5461866728756, 108.698363998006, None, None, 112.256340028012, None, None, None, 101.460047683018, None, None, None, None, 120.838780620995, 90.4196543370344, None, None]"
COC[C@H](NO)C(C)C,"[None, 86.3289231659826, None, None, 66.6000402059983, None, 87.1911205320173, None, 95.6279790370111, None, None, 93.7912601940113, None, None, 81.8503914329825, 71.9037462739839, 94.4658323689847, None, None, None, None, None, None]"
C[C@H](CO)C(=O)C(=O)O,"[None, None, 96.2197200240153, None, None, 83.3451178710254, None, 110.197482999002, 101.86918355102, None, None, None, 94.660987668027, None, 109.53671602203, None]"
CN1C=C2C=CC=C2CC1,"[70.1624087990286, None, None, None, None, None, None, None, None, None, None, 88.9920713620361, None, None, 108.323741125025, 115.407690226046, 114.515999937014, 114.581888382026, 79.2531316820124, None, 86.6282449590473, None]"
C#CCC/C=C/C,"[None, 124.868015910024, 64.3730107650209, 100.904702217994, None, 101.655830491023, 131.54784921503, 88.3576597630327, None, 85.2376850150269, None, 106.906825803035, 107.095706012022, 86.8779935410232, None, None]"
C[C@H]1[C@H](C=O)CC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, None, 99.9019428360284, None, None, None, None, 87.4327114970138, 94.8191199360201, None, 96.5635949560031, None, 100.265898056001, None, None, 103.85713206303]"
CN1COCN=C1NC#N,"[77.5074016439969, None, None, None, None, None, 90.3663160719908, None, None, None, 91.7204804940318, None, None, 91.1507023220435, None, 81.0045093010137, None, 90.4805227099878]"
NN1CCC[C@@H]1CO,"[65.0231100890203, None, None, None, None, None, None, None, 77.5212068420334, None, 90.5401360650156, None, 96.1268486920357, None, 100.196244557034, None, None, 93.0489170470308, None, None]"
COC1=CC(=O)C1,"[66.3753919839948, 109.911966403974, None, None, None, None, None, None, None, None, None, 89.6886063519183, None]"
CCO[C@H](CC)OC,"[86.7863772270048, 83.5139177919559, None, None, 91.3816256339599, None, 82.3272982729912, None, None, None, 93.1298657080047, None, None, 98.060831430004, None, 100.194362030003, None, None, 94.7099333700105, None, None]"
COC[C@H](C)CCO,"[85.4660982909852, 88.2352955079849, None, None, None, 87.8211395679962, 96.5140217449856, 96.4217779220045, None, None, 96.278705870009, None, None, 100.263388020008, None, None, 96.9601806440006, None, 91.2743215950168, None, None]"
C[C@H](CN)[C@H](C)CN,"[None, None, 87.1798253700102, None, None, None, None, 98.6638675790153, None, None, None, 90.4736201110052, None, 100.06446766701, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@@H]1O[C@@H]1C(C)=O,"[None, 100.585300137015, None, None, None, None, 86.8761110140279, None, None, 111.134981445025, None, 88.6858469700245, None, None, None, None, 93.3055682280248, None, None]"
Cc1[nH]c(C)c(C#N)c1O,"[None, None, None, 113.323105327994, None, None, None, None, None, None, None, None, None, None, 84.7821134810356, None, None, None]"
COc1cnc(N)c(N)c1,"[60.7497737990015, 101.558566596019, None, None, None, 105.815587652008, None, 107.465308813016, None, None, 96.6828216660232, None, None, 109.297007584028, 85.1912493490371, None, 83.3382152720428, None, 113.687688057036]"
COc1ccnc(N)c1N,"[61.1325542890338, 103.446113668069, None, None, None, None, 107.299018928043, None, 108.811943127076, None, 97.0586995570729, None, None, 112.51989380806, 106.554165745069, 87.0863265290679, None, 82.7885173880752, None]"
COc1cc(N)c(N)cn1,"[69.6403213109913, 104.128843460022, None, None, 109.741911465047, None, 106.812699453023, None, None, None, 96.9953211480189, None, None, 114.375437921012, 90.198143660023, None, 83.1336473380242, None, 106.218448430025]"
COc1cncc(N)c1N,"[60.885315743016, 102.74267607899, None, None, None, None, 107.115158791008, None, 110.743415829015, None, 96.8296587720091, None, None, 104.898797003004, 105.99442771702, 87.7339158170024, None, 90.1077823640014, None]"
CCNCCC1OCCO1,"[82.475390396974, 82.4258171859922, 82.1120626859639, 82.9918303040256, 86.3031952970119, None, None, None, None, None, 100.328648956021, None, None, 90.4372245890614, None, 92.9196501930361, 89.8825066329995, None, 99.7714209640369, None, 92.3147315170296, None, None, None, None]"
C#CCOC/C=C/C=C/C,"[None, 119.137603722045, 72.5657682690246, 66.7173843890231, 98.6594750160263, None, 116.043984351973, None, 102.497320060003, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H](O)[C@@]1(C(=O)O)CCN1,"[None, None, None, None, None, 109.248689390901, None, None, None, None, 100.201892137913, None, None, None, 106.413603728925, None, 101.096719971865, None, 95.9775015498778, None, 96.6859592108726]"
CC(=O)CC(=O)CCC#N,"[86.060349313983, None, 75.9417666889191, 77.804840909995, None, 85.0425297160202, 76.3578051560101, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)COCC=O,"[89.145811066969, None, 85.0400196800265, 86.9834150530067, 76.3734928810062, 78.8885489530412, None, None, None, None, 96.1870895560263, None, None, None, 94.5474085390284, None, 79.9973573560239, None, 87.2752067380191]"
COC(=O)C/C=C(\C)O,"[None, 101.779449763997, None, 78.0470593840255, 96.3640470940076, None, 101.566096704, 109.310812781994, 98.2396714950162, None, None, 76.0691510160255, None, 109.453884834025, 88.4430009870312, None, None, 81.0867129800201]"
CC/C=C\[C@H](N)C(=O)O,"[75.5269832400032, 97.5839245899953, None, None, None, None, None, 113.062061584011, 100.769787783013, None, None, 82.7740846810046, None, 104.212929666023, 107.331021886998, None, 101.227241844, None, None]"
Cc1cc(N)nc(N)c1C,"[101.856633371051, None, None, 106.581776141035, None, None, 106.170757746039, None, 104.537351818989, None, 92.2049174420215, None, None, 113.169993132024, 94.3120926640518, None, 93.5641019360498, None, 87.0285957010353, None, None]"
C[C@]1(CCO)CCC(=O)O1,"[None, None, 86.9815325260114, 94.8316701159885, None, None, None, None, None, None, 101.849730771997, None, None, 99.2612561470051, None, 92.7627729430398, None, 103.40909063702, 98.6168044040271, None, 93.0577021730442, None]"
COC(=O)[C@@H]1C[C@@]1(C)CO,"[92.0800431511227, 99.1878375941192, None, None, None, None, None, None, 94.2713045791191, None, 98.2936372691296, None, None, None, 106.311947271146, None, 98.6368846921191, None, None, 93.8991917421312, None, 101.91812925311]"
COn1cccc1C(=O)O,"[61.8661123098939, 49.0831264708511, None, None, None, None, 117.481607470874, None, 110.186187836888, None, 99.0918287169335, None, None, 119.396137429892, 118.04573806202, 117.99302730601, 111.83653650693]"
C=C(C)c1nccn1C,"[None, None, 114.52541257199, None, None, None, None, None, None, 104.809690725015, None, 86.7907697899937, None, None, 115.123428649014, 118.171239861988, 94.0428913030181, None, None]"
CCCC1=NOCC1,"[89.9264322630313, 74.8718638440164, None, None, None, None, None, None, 100.782965472051, None, None, 97.2180868430272, None, 84.6861046040283, None, 91.734913201031, None, 82.8462482160365, None]"
O=c1cc(CO)cc[nH]1,"[None, None, None, 98.0307109979373, 84.2769687359912, None, None, None, None, 114.477094379005, None, None, None, 116.211529255014, 111.327626708002, None]"
CC(=O)C(CO)C(C)=O,"[None, None, 74.1175980260659, 77.1202285911183, 95.0061176181187, None, None, None, None, None, None, 86.9928276881256, 93.9431173721273, None, 103.670761890108, None, None, None]"
CC(=O)C1(C(C)=O)N=C1C,"[None, None, 81.3063411300007, None, None, None, None, None, 103.498824424043, None, None, None, None, None, None, None, 93.2628976160256, None, None]"
COc1cc(=O)cco1,"[62.2501478180301, 106.172012764, None, None, None, None, None, None, None, None, None, None, 117.257586758012, 115.489266396018, 111.994041265996]"
COCc1ccnc(N)n1,"[83.9594491820081, None, None, None, None, None, None, 113.239019122028, None, None, 95.57589579, None, None, None, None, None, 104.944605160031, 106.160717601993, None]"
C[C@H](CN)OCC(=O)O,"[None, None, 91.1174443450205, None, 82.3511436150024, 91.3703304719884, None, 114.485879504983, 100.423402814996, None, None, None, 92.9623208049997, None, 103.589813229027, None, 87.9987246150115, None, None]"
COc1ccc(CO)nc1,"[68.6444645279731, 102.584543810997, None, None, None, 98.2911272329933, 86.9834150530067, None, None, None, 97.1383932000144, None, None, 112.841178415998, 112.032319315007, 79.059858910001, None, 104.133236023011, None]"
C[C@H]1OC(=O)N[C@@H]1C(N)=O,"[None, None, None, None, None, None, None, 105.060066815989, None, None, 103.051410506995, None, None, None, 105.170508399996, None, 115.617905741014, None]"
C=COC[C@H](O)CN,"[None, 101.745564277975, 68.0301332169903, None, None, None, 89.7733200669185, 115.695716856996, None, 108.702129051997, 97.7489594570066, None, None, 105.366291208036, 92.8255238430241, None, 101.032086544993, None]"
C/C(=C\CN)CO,"[None, None, 92.0825531870094, 71.2611770580011, 93.6525807050048, 82.0995125059956, 87.7044228940055, None, None, 107.617793500023, None, None, 98.7473262760186, None, 81.582445090017, None, 102.967324300994]"
CC[C@H](C)[C@H](N)C#N,"[89.0083865960306, None, None, None, None, None, None, 99.2480784580384, None, None, 96.9953211480189, None, None, 99.4526463920213, None, None, None, 101.407964436007, None]"
CCN(C)C(=O)C(C)C,"[81.7443424120006, 89.1395359769848, 89.1627538100332, 90.6072795280244, None, 81.5435395320082, 82.0744121460233, None, 100.437208013032, None, None, 91.1343870880134, None, 90.3951814860249, None, None, 90.8808734520114, None, None, None, None, None, None]"
CCCN(C)C=O,"[90.0513065540013, 81.8284286180023, 96.9488854819935, None, 96.3044337390154, None, 99.9533985740055, None, None, 97.5889446620183, None, 92.6523313589619, None, 92.3919151240131, None, None, 93.385261871002]"
C=C(CO)OCOC,"[None, 97.6962487010327, 84.9051052450105, 98.7874868519885, 64.0492161210179, 87.8638101799954, 83.6312619750163, 113.537085897024, None, 81.2122147800243, None, 107.476603975023, 94.3648034200258, None, 96.3866374180219, None, None]"
OCCC1(O)CC1,"[96.6244633289921, 86.5874568740076, 96.2579980730256, 104.499073770014, None, None, None, 103.331279521038, 92.7288874570183, None, 98.4561621000403, None, 91.3345624590074, None, None, None, None]"
CNn1cccn1,"[69.7934335070328, 80.0833260890209, None, None, None, None, None, 96.3841273820282, None, None, 81.6677863140155, 119.246790288019, 119.062302642021, 115.041224970043]"
C[C@H](N)CNCCN,"[None, None, None, 83.6883652940148, 83.4681096350002, 74.842998430018, 87.300307098027, 100.567102376025, None, None, None, 98.9700919710269, None, 91.6351392700332, None, 92.3894050880194, 87.9660941470225, None, 90.1673957190293, None, 98.1825681760177, None]"
C[C@H](CN)NCCN,"[None, None, 88.1926248960213, None, 83.7435860859824, 73.8847921870117, 87.9077358100272, 99.8956677460085, None, None, None, 92.2751984500224, None, 98.8376875720401, None, 93.1499459960254, 87.6504571200347, None, 90.9756273110219, None, 98.4015688170355, None]"
CCOc1cc[nH]c1C=O,"[89.3415938749384, 63.8753961279574, 105.853238191984, None, None, None, None, 114.002070066027, None, None, 101.630102622053, None, None, 95.0211778340094, None, 118.04573806202, 117.400031301009, 96.2410553299971, 91.9388536260155]"
COC(=O)C1=CC[C@H](C)C1,"[93.5170387609903, None, None, 109.448237253003, None, None, None, None, None, None, 97.7357817680399, None, None, 112.898281735032, 80.1881200920417, None, None, 100.615420569046, None, None, 85.8231509120468, None]"
CC(C)C1=CCCCN1,"[None, None, 98.7975269959988, None, None, None, None, None, None, None, None, None, 85.9222973340105, None, None, None, 111.02391235202, 80.9674862700001, None, 98.3814885290148, None, 89.0108966319886, None, 84.3855277930025]"
CCCn1ccc(C=O)c1,"[91.0440257920632, 83.4612070360176, 87.4873047800543, None, None, None, 107.63536375205, None, None, None, 101.119937805056, None, None, 97.8374382260686, None, 92.6416637060602, None, 118.036952936042, 118.126686723065, 89.7356695270492, 118.101586363057]"
C[C@H](N)Cc1cc[nH]c1,"[None, None, None, 108.34382141301, None, None, None, None, None, 100.858894061002, None, None, None, 99.2669037279909, None, 88.9908163440036, None, 117.122044813998, 117.72068840002, 94.7231110590129, 118.296114152994]"
CN(C)Nc1cc(=O)c1=O,"[67.6755906319937, None, 65.0526030119815, 98.7222259160106, None, None, None, None, None, None, 94.2035336070049, None, None, None, None, None, 80.4096307690175, 116.03143417204]"
CCOC1(C(=O)O)CC1,"[88.5277147020314, 73.104170990985, None, 99.364167622995, None, 109.553658764987, None, None, None, 101.480755480002, None, None, 94.2487142549978, None, None, None, None, None, None]"
CN[C@@H]1CNC[C@@H]1CO,"[80.4723816690374, None, None, None, None, None, None, 97.0618371020293, None, 92.2231152030469, None, None, 90.7057984410254, None, 87.4232988620375, None, 91.1036391470197, 92.1453040870293, None, None, 91.4236687370321, None, 103.710294957044]"
N[C@@H]1CNC[C@@H]1CO,"[None, None, None, None, None, None, None, None, 96.770045417017, None, None, 86.8654433610192, None, 90.5639814070267, 92.2864936120295, None, None, 91.0848138770316, None, None]"
C=C[C@H](O)[C@@H]1O[C@@H]1CC,"[None, None, None, None, None, None, None, 87.5745285310124, None, 108.732876993026, None, 107.744550318024, None, 105.927284254047, None, None, 95.5451478490419, None, 100.124081022038, None, None]"
C=C[C@H](O)[C@@H]1O[C@@H]1C,"[None, None, None, None, None, None, None, None, 108.353234048021, None, 108.305543363999, None, 105.639885132023, None, None, 98.1668804510216, None, None]"
CO[C@@H]1CN(C)C[C@@H]1N,"[84.0611056400012, None, None, None, 79.0033831000009, None, None, None, None, 95.0858112609889, None, None, None, 86.6163222880061, None, 90.446637224002, None, None, 89.5298465749981, None, None, 101.236654479012, None]"
C[C@@H]1C[C@@H]2CNC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, None, 101.747446805006, None, None, None, 96.5730075910151, None, None, 90.6618728109936, None, 93.4768781850204, 90.0318537750148, None, None, 92.081925678011]"
CCC(=O)COC(=O)O,"[None, 85.9624579099805, None, 83.1072919599838, 85.8645665059422, 102.391271039021, None, 114.355357632991, 100.63989342002, None, None, 89.5241989940124, None, 87.4408691139932, None, 112.064322273997]"
O=C=CC1CC1,"[None, None, None, None, None, None, None, 97.2783277069821, None, None, None, None]"
C=CCCC1(C)CC1,"[None, 98.6952430290074, None, 94.8222574810122, 96.0534301390427, None, None, None, 109.539226058023, None, 105.775427076038, 83.4605795270192, None, 96.4788812410387, None, 97.6673832870343, None, None, None, None, None, None]"
C=C(CO)C(OC)OC,"[None, 99.5568128860437, 84.4074906080184, 97.2500898020177, 75.6029118290255, None, None, None, 110.089551451025, None, 78.6639007310376, None, 104.681678889017, 84.0736558200408, None, None, None, None, None, None]"
CCn1ccc(C(C)=O)c1,"[84.3654475050175, 85.5777948929886, None, None, None, 106.597463866031, 84.9396182399947, None, None, None, 100.916624889035, None, None, 90.9379767710456, None, 117.840542619038, 117.258214267046, 95.3204996270384, None, None, 117.809167169046]"
COCCN1C=NCC1,"[84.8812599029993, 85.0312345539774, None, 75.0525864359882, None, None, None, None, None, 95.6003686410095, None, None, 92.8895297610051, None, 88.2710635210016, None, 108.073992543013, 82.5268461350225, None, 87.4063561190089, None]"
Cc1cnc(N(C)C)o1,"[114.180910131004, None, None, None, 107.885112333991, None, None, None, None, 84.7576406300261, None, None, 116.580504547009, None, None, None, None, None, None]"
CCCCC(=O)N(C)OC,"[89.1702839180142, 87.6937552409967, 84.9954665409963, 87.429573951986, None, 75.2326815190329, 75.139810186982, None, 53.9080431720111, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)N(C)N,"[None, 85.7823628270071, None, 77.7809955680195, 64.8656053300256, 74.7438520080186, 100.518156674006, None, None, 92.7477127270065, None, None, None, None, 80.8539071410372, None]"
C[C@H](NO)C1CC1,"[None, None, 65.5458250859847, None, None, None, None, 101.497070714032, None, None, None, 84.3522698160151, 71.7719693840312, 105.939834434015, None, None, None, None]"
CCCC1=NNC=CC1,"[None, None, None, None, None, None, None, None, None, 100.856384025009, None, None, 96.8936646900259, None, None, None, 87.3586654350223, 109.75257911802, 112.374939228998, 69.4037504180179, None]"
CCC[C@@H]1C=CNN=C1,"[None, None, None, None, None, None, None, None, None, 100.021169546013, None, None, 97.3009180309964, None, 98.1737830500042, None, None, 112.17225382201, 110.1278295, 88.9111227010264, 105.058184288994]"
Cc1n[nH]nc(C)c1=O,"[105.154820675071, None, None, None, None, None, None, None, None, 89.8028129900937, None, None, 99.8228767020496, None, None, None]"
CCc1n[nH]nc(C)c1=O,"[78.4919632650437, 103.013759966983, None, None, None, None, 105.089559739022, None, None, None, None, None, None, 85.1504612639617, None, 99.7394180050107, 89.8279133499946, None, None]"
COC(=O)C1=CCCCO1,"[92.8110911360248, 99.871194894999, None, 103.967573646965, None, None, None, None, None, None, 97.8920315090021, None, None, 113.045118841054, 78.839603250915, None, 98.6287270750326, None, 94.3102101370209, None]"
C[C@H]1O[C@@H]2CCC[C@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 101.562331650045, None, None, None, None, 99.6484292000264, None, 96.6043830410429, None, 98.7222259160463, None, None]"
C[C@@H]1CC[C@H](CN)N1C,"[None, None, None, None, None, 86.126237758995, None, 77.8537866120141, None, 99.9358283220141, None, None, None, 96.0716278999968, None, 93.7918877030098, None, None, 87.2551264499984, None, 98.1963733740185, None, 90.5633538979927, None, None]"
C=C(C)[C@](C)(O)CO,"[None, 96.1902271009827, None, None, None, None, None, 106.303162145025, None, 86.6000070540116, None, None, 99.0460205600135, None, None, 104.841693684005, 92.3053188820177, None, 102.279574437018]"
C/C=C(/C(=O)O)[C@@H](C)O,"[101.29375779801, None, 103.892272567013, None, 109.567463963023, None, None, None, 82.2890202240165, None, None, 104.950252741017, 109.930164165035, None, 100.914114853041, None, None, 106.79575671003]"
CN1CCN(C)CC(N)C1,"[None, None, None, None, None, None, None, 83.1813380220108, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 85.6261130860092, 99.8304068100306, None, None, None]"
CN(C)CCn1cnnn1,"[76.8516547390474, None, 79.7262734679949, 76.7468607360266, 102.119559641958, None, None, None, None, None, 92.3555196020336, None, None, None, None, None, 87.4465166950146, None, 92.8343089690376, None, 119.638355904029]"
CCC(CC)NCCN,"[None, 80.8055889479808, None, None, 81.2624154999689, 83.5321155529813, 73.8483966649965, 87.6868526419428, None, None, None, None, None, 92.2551181620017, None, None, None, None, None, 91.374723035013, 88.8766097060066, None, 90.7905121559899, None, 98.8816132020006, None]"
CC1(C)CC(CC#N)C1,"[None, None, None, None, 83.6143192319878, None, None, None, None, None, None, None, None, None, None, None, None, 97.5230562170063, 91.2780866490073, None, None, None]"
C=CC[C@@H](NO)C(=O)O,"[None, None, None, None, 65.0965286420133, None, None, 112.100090286978, 109.647785114999, None, 106.907453311998, 86.6018895810069, None, None, 83.8785005209985, 72.0813313209992, None]"
CC(C)NCCOCCN,"[81.6922591649537, None, 84.0642431849932, 84.9910739779718, 79.0385236039835, 87.8907930669986, 87.7659187759215, 80.1937676729917, 88.5804254580053, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CCNN,"[93.9537850249934, None, None, 93.402832123029, 77.895829715015, 66.9884682770164, 67.7722270180351, 98.299284850044, None, None, 92.5663626260363, None, 90.9680972030409, None, 79.3008223660347, 79.5066453180144, None]"
COC[C@@H]1CCC(=O)N1,"[None, 87.3919234120454, None, None, None, None, None, None, None, 95.8689424930448, None, None, 95.3543851130242, None, None, 96.6821941570604, None, 94.2913848669971, None, 110.907195677994]"
C/C(=N\N(C)C)C(=O)O,"[None, None, 63.349543586001, 68.7285507339748, None, 93.5139012160339, None, 112.71944167002, 85.0833178010242, None, None, 92.0298424310354, None, None, None, None, None, None]"
C#CCC/C=N/O,"[None, 124.779537140997, 64.3353602249732, 100.718959553999, None, None, 131.616247696, 88.6525889930015, None, 85.4140150440097, None, 104.507858896028, None]"
CCO/C=C\OC(C)=O,"[None, 59.3987469219882, 99.0704934110231, None, 105.466692647997, 66.7067167359073, 95.7942689220193, None, 101.48765807902, None, None, 93.8144780270241, None, 107.724470030004, 113.606111886993, 96.9106074330188, None, None]"
CCOC(=O)[C@H](C)OO,"[None, None, None, None, None, None, None, 48.2786599329917, 101.596844644994, None, None, 96.5077466550015, None, None, 102.136502385022, None, None, None]"
Cc1ccnc(CN)c1,"[None, None, None, None, None, 91.7167154400056, 77.8544141210125, None, None, None, None, None, 112.515501245035, None, 74.7783650030385, None, 100.414617689018, None, 111.772530589021]"
CC(C)c1ccncn1,"[77.7828780950505, None, 96.8051859210352, None, None, None, None, None, None, None, None, None, 84.8862799750223, None, None, None, 113.132342592047, 105.354996046029, 106.681550072033]"
CC(C)OC(=O)C12CC1C2,"[88.7655406130016, None, 94.9860373299911, 100.700761792973, None, 108.945602543988, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCn1cccn1,"[86.3389633100286, 82.8820162290175, 90.7202311479889, 84.8003112419897, 100.905329726992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCc1ccc(O)o1,"[77.6667889299869, 107.719449958016, None, None, None, 119.01837701199, None, None, None, None, None, 118.030050337024, 120.08388729401, 66.062892501999]"
CC(=O)CN(C=O)C=O,"[None, None, 81.3465017060063, None, 104.149551257005, None, None, None, 95.2979093030241, None, None, None, None, 96.0490375760182, None]"
CNC(=O)c1cn(C)cn1,"[101.549781470006, None, None, None, None, None, None, None, None, None, None, None, None, 111.349589523018, None, 94.4256717930148, None, None, None]"
CCn1cnc(C(N)=O)c1,"[85.4761384349955, 86.0296013729893, None, None, None, 110.114651810997, 106.158207565999, None, None, None, 101.351488626007, None, None, 92.2419404729993, None, 115.801765878014, 116.650785554975, None, 120.172993572035]"
CN[C@H](C(=O)O)C(C)(C)C,"[83.0081455380557, None, None, None, 108.889754243058, None, 83.9883145960066, None, None, 93.3670641100836, None, None, 93.8301657520558, None, None, 98.6287270750683, None, None, None, None, None, None, None, None]"
C#CCCCOCC=C,"[None, 124.350320984975, 79.0604864189637, 86.9539221299741, 85.6047777799561, 70.4654956460125, 95.6944949909502, None, 130.407037852986, 87.720738128, None, 98.8847507469926, None, 93.0024813810053, None, 79.5681412000018, None, 107.078135759995, 109.664100348993, None]"
CC(=O)/C(C)=N/CCO,"[None, None, 82.2036789999823, None, None, 77.3009511830188, 71.8196600680178, None, 94.440104500014, None, None, 91.0622235530172, None, None, 78.8578010120118, None, 93.7002713890271, None, 105.08014710401]"
CC(=O)[C@]1(C)NCCO1,"[None, None, None, None, None, None, None, None, None, 94.047283866007, None, None, None, None, None, 93.0903326410332, 91.8729651810392, None, 93.5302164500284, None]"
NN1CCC1=O,"[79.8718555560198, None, None, None, None, None, 81.1300111010178, None, None, None, 100.109020806041, None]"
C[C@@H](O)[C@@H]1CN(N)C1=O,"[None, None, None, None, None, 80.9216781129731, None, None, None, 101.315093103992, None, None, None, 104.463933266032, None, 98.0263184350198, None, 82.1748135860195, None]"
Cc1cnn(C(C)C)c1,"[109.731243811967, None, None, None, 95.1648773950033, 82.698156092018, None, None, None, 90.4114967200194, None, None, 114.970943962007, 89.8574062730272, None, None, None, None, None, None, None]"
C=C(O)C(=O)OCC,"[None, 114.527922607984, None, None, None, 94.0259485599895, None, 111.239147939012, None, 87.9359737150272, 99.1470495090081, None, 101.709796264994, None, None]"
NC[C@H](O)CCO,"[91.7644061240279, None, None, None, 89.678566208015, 97.9616850080046, 101.914364199013, None, 93.2553675080446, None, None, 106.566715925038, 99.0723759380183, None, 92.0612178810276, None, 109.137620298039]"
C#CC(=O)N(C)OC,"[None, 116.342051127005, None, None, None, None, None, 131.563536940026, 92.0536877730109, None, None, 97.652950580035, None, None]"
NCC1CCOCC1,"[87.0555785880028, None, None, None, None, None, None, None, 101.238537006007, None, 90.6963858060135, None, 95.8206243000241, None, None, None, None, None, None, None, None]"
COCOC1CCNCC1,"[84.6095485060076, 88.8452342560501, 89.508511269052, 86.222874145072, None, None, None, None, None, None, 95.7898763590661, None, None, 95.6223314560254, None, 93.3833793440424, None, None, None, None, 94.7745667970613, None, None, None, None]"
NC1CC(CO)C1,"[88.8395866750644, None, None, 87.2475963420531, None, None, None, 97.267032545082, None, 91.2115706950682, None, None, 95.6242139830563, 93.8941716700726, None, 102.384995949073, None, None]"
CN(C)c1c/c1=N\C#N,"[None, None, 108.494423573022, None, None, None, None, None, None, 93.9142519580219, None, None, None, None, None, 111.734252540046]"
C=C[C@H](C)[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 111.525292043003, 105.728363901014, None, 103.861524626019, None, 97.3329209900226, None, None, None, 99.0303328350174, None, None]"
COC(=O)[C@H](CO)OC,"[None, 100.250210331005, None, None, None, 97.926544504022, None, None, 98.5258155990428, None, None, None, 94.2342815480343, None, 107.065585580026, 96.724864769024, None, None]"
CC(C)=C=CCC(=O)O,"[None, None, None, None, None, 82.3881666459802, None, 111.631968572983, 90.0531890809966, None, None, None, None, None, None, 80.8821450460016, None, None]"
CC(=O)CCC[C@@H](C)CO,"[None, None, 86.2398168879579, 85.5872075280361, 90.2037912410087, None, None, None, 98.2026484640026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@H](C)N(C)C,"[None, 97.9152493420148, None, None, None, None, 80.0682658730233, None, 98.2108060810177, None, None, None, 100.676288942035, None, None, 91.8183718980343, None, None, None, None, None]"
OCc1ncco1,"[83.7617838470078, 108.444222853006, None, None, None, None, None, 105.960542231034, None, None, 117.68429287804, 120.035569101025]"
N#CCCC(=O)OCC#N,"[None, None, 77.6322759350383, 95.3066944290376, None, 100.564592339996, 82.3599287410158, None, None, None, None, None, None, None, None]"
N#CCCC(=O)C#N,"[None, None, 73.73230750004, None, None, None, None, None, None, None, None]"
C=CC(=C)CCC(N)=O,"[None, 111.138118989982, None, None, None, 86.7838671910111, None, None, 108.857123775033, None, None, None, None, 89.4438778420368, None, 91.3257773330296, None, 112.283950424014, None]"
NNC(=O)CCC(N)=O,"[82.3549086690285, 85.1416761380196, None, 92.635388615969, None, 90.0186760860124, 103.783086001039, None, None, None, None, None, None, None, None, 113.500062866011, None]"
OC1[C@@H](O)CNC[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 91.0904614580173, None, None, 91.077911278049, None, None, None]"
C=C[C@H](C)CCN,"[None, None, None, None, 81.5548346940153, 86.131257831018, 109.441962163019, None, 105.847590611034, None, 100.612910533017, None, None, 97.4515201910086, None, 90.3393331850232, None, 98.4680847710102, None]"
CC[C@H](C)CN(C)N=O,"[89.0861977120125, None, None, None, 68.539670524988, 67.95169459201, 44.3642587909941, None, 99.1206941310033, None, None, 95.2809665599955, None, None, 98.4680847710102, None, None, 88.6921220600087, None, 88.9349680430019, None, None]"
CCOC(C)(C)C=O,"[87.1566075370331, 85.6832164049721, 71.9991276419928, None, None, 78.3884242799841, None, 101.317603140021, None, None, 93.1882240450357, None, None, None, None, None, None, None, 88.2616508860254]"
C/C=C(/O)CC(C)=O,"[101.882361239986, None, 109.59695688602, 93.9757478400093, None, 86.5121557939837, None, 82.8826437380159, None, None, 107.826126488032, 78.9280820200127, 72.8299495580353, None, 94.1721581570128, None, None]"
COC(O)=C1C=CC=C1,"[44.1320804609739, 107.018522405003, 117.290844734999, None, None, None, None, None, None, 100.893407056022, None, None, 63.4681427870226, 113.729103651003, 116.017001465005, None, None]"
COC(=O)[C@H](C#N)NC=O,"[None, None, None, None, None, None, None, 97.9152493419792, None, None, None, None, None, None, None]"
CC[C@H](CC(C)C)NC,"[88.6017607639871, None, None, 84.9948390319979, 86.9250567160113, None, None, 81.8579215409635, 99.049785614004, None, None, 96.4462507730141, None, None, 96.839071407021, None, 94.1194474010032, None, None, None, None, None, None, 92.5130243610283, 90.3236454600272, None, None]"
CNC(=O)NCCC(=O)O,"[93.2930180478782, 96.6206982748233, None, 96.7436900387981, None, None, 95.4667092238119, None, 110.24203613789, 93.6977613527837, None, None, 101.893656401922, 102.662354926908, 91.7725637408646, None, 91.9131257570091, None, None]"
CC[C@@H](O)[C@]1(C(C)=O)CO1,"[90.0287162299514, None, None, None, None, 86.5516888610266, None, None, None, None, 100.004854312018, None, None, 97.9754902060054, None, None, 108.513876352044, 94.1847083370167, None, None, 102.757736295023, None]"
CC(=O)[C@@]1([C@@H](C)O)CO1,"[86.7932798259874, None, None, None, None, None, None, None, None, 94.1589804680104, None, None, None, 101.330780828988, None, None, 109.283829895026, 103.43732854202, None]"
CC(C)[C@H](C)N(C)N=O,"[85.0594724590131, None, None, None, None, 68.2234059890017, 45.7949793109845, None, None, None, None, 93.479388221014, None, None, None, None, 100.503096458009, None, None, 89.96533782104, None, None]"
CCC(CC)N(C)N=O,"[None, 78.7944226029578, None, None, 68.7116079909819, 67.6297824750023, 45.4492218519657, None, None, None, None, None, None, 87.7809789919905, None, None, None, None, None, 90.4817777280203, None, None]"
CCC[C@H](C)N(C)N=O,"[89.0918452929982, 86.8372054559835, None, None, None, 68.4656244629966, 46.0484929469865, None, 100.272173146021, None, None, 96.9438654100418, None, 96.5786551720365, None, None, 101.091699900021, None, None, 90.5871992400395, None, None]"
OCC[C@@H]1CCOC1,"[95.0117651989975, 85.9367300410098, None, None, None, None, None, None, None, 93.3808693080131, None, 98.1078946050278, None, None, 96.4650760430022, None, 91.6489444679984, None, 92.0116446700101, None]"
CO[C@](C)(O)CC(C)=O,"[87.96483912899, None, None, None, None, 87.5826861480275, 88.1386591219792, None, 95.2138230970224, None, None, 101.30379794202, None, None, 107.765885624006, 94.848612859017, None, 95.0136477260284, None, None]"
OCCc1ccnnc1,"[95.4390988279886, 76.1074290650002, 102.775306547015, None, None, None, None, None, None, None, 93.6080275660103, None, 89.4827834000099, None, 110.637366807997, 107.512371988004, 106.724220683997]"
C[C@H](O)CC#CC(C)(C)C,"[None, None, None, 126.25857585408, None, 120.299750390072, 76.0967614120985, None, None, 101.585549483129, None, None, None, None, 89.9578077131304, None, 101.515895984127, None, None, None, None, None, None, None, None]"
CC1(C)C[C@]1(N)C#N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.972585431027, None, 96.2454478930217, None]"
COC(=O)[C@]1(C)C=CC1,"[None, None, None, None, None, None, None, None, None, 98.1493101989946, None, None, 100.301666069018, None, None, 110.39201078901, 110.919118348999, 90.6298698520031, None]"
CN1CNCC1=O,"[95.4742393320069, None, None, None, None, None, None, 92.2513531080112, None, None, 87.777213938, None, 91.3935483050011, 83.9167785700089, None]"
CCNCCNCC(=O)O,"[83.175062931991, 84.7846235169936, 84.8693372319938, 77.8926921700586, 85.1391661020259, 81.2348051040029, 88.519557085052, None, 113.193210965036, 100.533844399074, None, None, 93.1681437570151, None, 94.118192383042, 91.9896818550655, None, 90.1667682099952, None, 94.7557415270375, 78.9356121280293, None, None]"
C[C@@H]1OC(=O)[C@H]1N,"[None, None, None, None, None, None, None, 100.776062873033, None, None, None, None, 99.2556085660194, None]"
COCC(=O)OCCO,"[86.8535206899779, 79.3635732660189, 88.7216149829699, None, 99.6892172850304, None, 87.5732735130156, 97.1371381820176, 97.5682368649992, None, None, 84.8982026459922, None, 97.9491348280363, None, 94.815354881994, None, 105.720206284035]"
C=Cn1cccc1O,"[None, 80.6851072199997, None, None, None, None, 117.201110947976, None, None, None, None, None, None, None, 66.782645325001]"
CC(=O)OCOC=O,"[None, None, 95.7277529679733, 92.3950526689695, 93.5371190490109, 95.5244400519872, None, None, None, None, None, None, 99.2323907330067]"
CC(=O)[C@@H]1OO[C@H](C)O1,"[None, None, None, None, None, None, None, None, None, 94.7507214550145, None, None, None, None, 102.499202586998, None, None]"
CC1(C)OO[C@H](C=O)O1,"[90.5288409029015, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.4083591749916]"
CC(=O)O[C@H](C)OC=O,"[None, None, None, None, None, None, 96.7355324220328, None, 97.2795827250146, None, None, None, 101.347723572016, None, None, 96.9595531350022]"
CCCN/C=C/C#N,"[None, 80.6813421659735, 77.7709554240092, 108.80378550999, None, None, None, 100.09521560804, None, None, 97.6968762100311, None, 90.5501762090259, None, 87.8343172570342, 105.58466434002, 107.868169591033]"
CO[C@H](O)CC#N,"[None, None, None, None, None, None, 96.9444929190046, None, None, None, 105.797389891018, 94.2129462420168, None]"
Cc1cccc2c1N=NC2,"[105.829392849973, None, None, None, None, None, None, None, None, None, None, 89.5273365390045, None, None, 111.54286229503, 111.15506173301, 111.587415434024, 80.2778538790291, None]"
CC(C)OC(=O)C(C)(C)N,"[88.978893672998, None, None, 100.173654232984, None, 84.5800555830107, 69.0040271849927, None, 79.3535331220443, None, None, None, 97.1496883619859, None, None, None, None, None, None, None, None, None, 101.185198741034, None]"
CCCCc1c(CO)c1=O,"[88.5503050259743, 88.3419720379653, 79.2161086509989, 91.1877253530214, None, 85.0500598240012, 84.6202161590163, None, None, None, 100.342454154022, None, None, 96.2310151860224, None, 95.9524011900125, None, 86.6313825040037, None, 78.2867678220267, None, 102.775934056013]"
C[C@H](O)COCCN(C)C,"[None, None, None, 87.7910191360009, 84.592605762979, 77.1804694550376, 79.1395525529781, 79.125747355013, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C1CC=CN1CCO,"[None, None, None, None, None, 83.6996604559863, 81.3960749169881, 97.5989848059929, None, 73.6086882269954, None, 116.804525260014, 115.467303581002, 91.496459780991, None, 91.5466605010069, None, None]"
C#CC1=C(C)CCCCC1,"[None, 135.347416209997, None, 100.045014887881, None, None, None, None, None, None, 123.058279953991, 82.7289040330117, None, None, 83.2647967190141, None, 96.8892721270013, None, 97.0172839629991, None, 97.6234576570025, None, 87.8995781930121, None]"
Cc1cc(C=O)cn1C,"[None, None, None, 108.154941203987, None, None, None, None, None, 87.6284943050188, None, None, 118.260346140013, None, 118.013107593995, 92.9391029720227, None, None]"
CC(=O)Cn1ccnc1,"[87.3517628360398, None, 76.6364191519844, 76.3979657320157, None, None, None, None, None, 93.8684438010305, None, None, 84.0322402260384, None, 119.194079532045, 115.634848484043, 115.45224336504]"
C#C[C@H](C)NCCN,"[None, None, None, None, 85.9938333599726, 76.5190749689953, 87.6968927860245, 130.991248732009, None, 101.707286229036, None, None, 96.4500158270045, 91.2090606590032, None, 90.4397346250194, None, 99.5605779400342, None]"
CN(C)[C@H](CO)CCO,"[77.1679192750693, None, None, None, 93.2905080120272, None, 85.7177294000276, 93.6814461190389, 89.770182522069, None, None, None, None, None, None, 91.3960583410661, None, 100.021169546048, 97.9698426250554, None, 92.4904340370497, None, 102.639137094038]"
COn1ccnc1,"[61.5780856790147, 47.9843582119856, None, None, None, None, None, 98.4059613800244, None, None, 119.920107445031, 115.064442802949, 116.399781955002]"
Cc1cc(C)c(C(N)=O)[nH]1,"[110.799891638979, None, None, 107.954765832957, None, 112.846198487949, 100.50246894901, None, None, None, 87.1522149740085, None, None, 117.63597468502, 89.3579091089685, None, None, 110.687567528013, None, None]"
CCc1cc(C)[nH]c1C#N,"[78.045804365993, 109.100597266989, None, None, 111.300016312001, None, None, None, None, None, 100.648051037035, None, None, 86.19714627603, None, 117.865642979011, 87.2971695530349, None, None, None]"
CC1C[C@H](O)[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.412735161987, None, None, None, 95.6455492890025, None, None, None, None, None, 95.6235864740222, None]"
COC(=O)CC/C=C\C=O,"[93.8835040170281, 103.237780679989, None, 94.9860373300268, 69.5863555369849, 99.5687355569779, None, 96.2347802400129, None, 98.5691137200048, None, None, 93.5822996970395, None, 82.5105309009923, None, 104.799023072006, 105.167370855004, 88.2070576030206]"
C#CCCC(=O)NC,"[None, 125.029913232007, 75.6637802020145, 89.0849426940156, None, None, None, None, 87.9893119800353, None, 93.8163605540193, None, None, None, None, None]"
CCN1C[C@@H]1C(=O)OC,"[86.7411965789762, 79.8285574349864, None, None, None, None, 100.481761151991, None, None, 100.93670517702, None, None, 93.598614931034, None, 104.714936866004, None, None, 98.175038068001, None, None]"
CO[C@H]1COC[C@H]1C(=O)O,"[84.7683082829991, None, None, None, None, None, None, None, 109.753834136052, None, 92.2067999691237, None, None, None, None, None, 93.6143026559944, None, None, 110.109004230012]"
NCCCNCCCON,"[86.4017142100129, 80.9310907480207, 80.6719295309973, None, 82.0524493310074, 81.4669834340231, None, 57.5369277190161, 55.2345971979791, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)/C(=C/O)C(C)=O,"[93.5239413598659, None, None, 112.751444628903, None, None, 110.21379823289, None, None, 98.149937707886, None, None, None, 101.657713017876, 94.5938442048755, None, None]"
CC(C)C[C@@H]1O[C@@H]1CO,"[88.2032925489944, None, 83.8653228320318, None, None, None, None, 92.3643047280114, None, None, None, None, 94.9797622400426, None, None, None, 95.7340280580288, None, None, None, 89.1269857970165, None, 103.847719428018]"
Nc1ccnn1CCCO,"[112.958522599023, None, None, None, None, 82.726393997018, 87.4760096180114, 90.2565019970183, 99.7896187250266, None, None, None, None, None, None, None, None, None, None, None, None]"
C=Cc1ccncc1CC,"[None, 112.74767957502, None, None, None, None, None, None, 78.4593327969834, None, 109.078634452009, None, 99.8743324399911, 111.060307874, 106.316339833992, 105.442219796987, 87.1911205320173, None, 99.5467727419977, None, None]"
CC(=O)N(C)CCCCN,"[84.4796541430145, None, 93.3877719069243, 89.0705099869807, 90.9938250720116, 80.6706745129291, 88.7969160629938, 80.8137465650316, 86.5567089330139, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN1C(=O)OC[C@H]1C=O,"[84.6754369510196, 95.8532547679774, None, None, None, None, None, None, None, None, 101.397924292032, None, None, 92.5054942531543, None, 94.3930413250258, None, None, 88.4932017070115]"
CC[C@H](CN)CC(=O)O,"[90.6254772889785, None, None, 88.3570322539986, None, None, None, 111.796375930996, 99.8241317200108, None, None, 98.2785770529893, None, None, 93.2691727060097, None, 99.9126104890014, None, 93.4367176090147, None, 112.44082767401]"
CCCCC1C(=O)OC1=O,"[88.8433517289835, 88.438608423971, None, 89.5656145880148, None, None, None, None, None, None, 99.5612054490326, None, None, 96.4217779220402, None, 97.7364092770383, None, 97.6516955620025, None, None]"
NCCCn1cnnc1,"[89.7093141490087, 85.0381371529956, 87.3693330879597, 93.8276557159908, None, None, None, None, None, 100.614165551014, None, 91.0358681750124, None, 99.0880636630144, None, 94.5737639169975, None, 117.117652251009, None]"
CN1CCNC[C@@H]1CN,"[None, None, None, None, None, None, None, None, None, 93.4731131310299, None, None, 93.7831025770319, None, 91.9852892920409, None, 95.3443449690495, 90.1774358630396, None, None, 89.3936771220209, None, 99.6270938940446, None]"
C/N=C(\NC)c1ccco1,"[None, None, 94.3830011810155, None, 107.683054436001, None, None, None, None, None, 82.4565651269859, None, None, 99.5279474720452, 91.6539645400214, None, None, None, None, None]"
C/C=N/[C@@H](C)C(=O)O,"[94.1313700720087, None, None, None, None, None, 112.149663497996, 90.4867978000076, None, None, 97.3429611340329, None, 101.52593612803, None, None, None]"
OCCOCn1ccnn1,"[97.2086742080153, 88.7693056669921, 89.6057751640204, 83.9192886059669, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1CC[C@H](C)O1,"[85.6123078880084, None, None, None, None, None, None, None, None, 93.9475099350092, None, None, None, 96.3753422560147, None, 97.432067412022, None, None, 101.097974990041, None, None]"
COCCn1cccc1C,"[84.4633389089844, 85.4472730209614, 78.9958529920199, None, None, None, None, None, 110.511237498995, None, 95.6976325360136, None, None, 93.6889762270199, None, 92.5174169240172, None, 117.731983562063, 117.411953972015, 117.361125743036, 86.5811817840591, None, None]"
O=C1C[C@H](CO)[C@H]1CO,"[None, None, None, None, 98.3494855699886, None, None, 96.6520737249938, None, 93.4938209280132, None, None, 91.8328046050335, None, 104.972215556033, None, 92.5607150450149, None, 105.681928235024]"
CCOCO[C@@H](C)C=O,"[88.030727574002, 84.8687097229597, 89.2186021109992, 88.6933770780055, None, None, None, None, 101.142528129035, None, None, 94.1934934629946, None, 94.2342815480343, None, None, 99.7413005320059, None, None, 87.5657434049989]"
COC(=O)CC(C)(C)C#N,"[None, 100.346846716975, None, 93.0018538720069, 72.2526412779948, 78.7059438340028, None, None, None, 98.722853425009, None, None, 93.596104894969, None, None, None, None, None, None, None]"
C[C@]1(C(N)=O)CCCN1,"[None, None, 103.247820823999, None, None, None, None, None, None, None, None, None, 115.696971874993, None, None, None, None, None, None, None, 92.7859907760169]"
OCc1ncc(O)cn1,"[87.4364765509686, 100.388889819976, None, None, None, 113.605484377994, None, None, None, 106.817092016012, 79.1715555120044, None, 104.684816434009, 88.7831108649929, None]"
NC[C@H](N)C(N)=O,"[88.5992507280291, None, None, None, 104.639008277018, None, None, None, None, None, None, None, None, None, None]"
NCc1ccc(N)c(N)c1,"[74.9772853560713, 94.4639498420251, None, None, None, 106.707905450038, None, 106.766263787033, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(=O)N(C)OC,"[87.7383083799913, 79.5675136910034, 82.2287793599903, None, 73.8013334900084, 75.6763303819829, 59.9158143380025, 54.4979016320199, 96.4236604490354, None, None, 85.9869307610257, None, 93.0570746640102, None, None, 97.2162043160319, None, None]"
CCN1COCOC1,"[84.6409239560354, 83.6249868849965, None, None, None, None, None, None, 99.3516174430267, None, None, 94.5254457240125, None, 94.4765000220291, None, 94.2499692730303, None, None, None]"
O/N=C/Cc1cnc[nH]1,"[None, None, 87.8443574010089, 96.8654267849902, None, None, None, None, None, None, None, 72.7226455190209, None, 115.663086389007, 115.271520772997, 95.0732610810206]"
CCc1coc([C@H](C)O)c1,"[79.2343064119886, 107.983003737993, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@](C)(O)C(=O)O,"[None, 102.541245689999, None, None, None, None, None, 109.809054927984, 108.574117215999, None, 105.758484333009, 87.2337911440166, None, 101.013888784003, None, None, 106.23852871801, None]"
CC(C)C(=O)CCO,"[78.6733133659782, None, 84.2863813710031, None, 85.8564088889985, 83.0897217079925, 97.7972776499917, None, None, None, 85.0538248779917, None, None, None, 93.4404826630052, None, 93.2108143690144, None, 106.564205889008]"
C/C(O)=C/N1CCCC1,"[None, 110.901548096972, None, 94.8818708359687, None, None, None, None, None, 87.3260349669977, None, None, None, 105.201256340989, 88.8590394540153, None, 97.6949936830002, None, None, None, None, None]"
COCn1cccc1C=O,"[90.1542180300269, 82.272077480988, 85.8426036909977, None, None, None, None, 109.243669318985, None, None, 97.8430858070187, None, None, None, None, 119.404295047014, 118.107233944007, 117.50482530403, 90.2075562949992]"
CN1C(=O)CC[C@@H]1OO,"[None, None, None, None, None, None, None, 44.5456088919999, None, 91.9852892920053, None, None, 94.5612137370292, None, 98.9443641020205, None, None, None]"
CON(C)CCN,"[51.6728561139829, 52.3398981810109, 66.8843017830297, 66.9583478449854, 77.376252263007, 86.9131340450414, 95.454159044022, None, None, 95.082046207034, None, None, 94.1552154140912, None, 88.3896627220232, None, 98.0369860880285, None]"
COC(=O)[C@H]1CC(=O)CN1,"[None, None, None, None, None, None, None, None, None, None, 97.6711483409534, None, None, None, 90.9404868069679, None, 75.9129012749563, None, 95.1893502460128]"
COC(=O)CN(C)C(=N)N,"[None, 101.259872312024, None, 84.5373849710114, None, 81.9727556879946, 97.0750147910317, None, 102.556305906033, 98.3545056420473, None, None, 82.8669560130198, None, 91.08544138603, None, None, 97.3442161520298, 100.794260634058, None]"
COc1cnnc(C)c1,"[None, 102.799779398024, None, None, None, None, 102.215568519001, None, None, 97.1327456190286, None, None, 107.605243320019, 92.029214922037, None, None, 112.979230396006]"
CC(C)C(=N)C(C)C,"[76.8591848470284, None, 83.3833959200001, None, None, None, None, None, None, None, 85.1121832150227, None, None, None, 88.6067808359744, None, None, None, None, None, None, None]"
Cc1cc(C(C)C)n[nH]1,"[110.677527384003, None, None, 104.400554857013, None, None, None, None, None, None, None, None, 118.457383966015, 85.8940594290105, None, None, None, None, None, None, 102.717575719018]"
CCN1C=CN/C1=C/N=O,"[84.9358531860042, 50.0281550249977, None, None, None, None, None, 71.024606164992, None, None, None, None, None, 91.7625235970326, None, 111.68593434699, 110.289726821983, 69.3303318650249, 98.8414526260306]"
COC(=O)[C@@H]1C[C@@]1(C)CN,"[91.4299438270162, 99.6603518709963, None, None, None, None, None, None, 85.7541249220427, None, 97.3768466200544, None, None, None, 106.186445471035, None, 97.845595843048, None, None, 91.4757519840433, None, 97.6705208320263, None]"
COC(=O)[C@@H]1C[C@@H]1CN,"[91.2128257130294, 98.7184608619844, None, None, None, None, None, 84.7162250360236, None, 98.146800163001, None, None, None, None, None, None, 88.9362230609987, None, 99.4928069680269, None]"
OOC1(OO)CCCC1,"[None, 75.819402434014, None, None, None, None, None, None, None, None, None, 96.5629674470047, None, 95.9241632850124, None, None, None, None, None]"
C=C(C)C(=C)C(=O)OC,"[None, 88.4367258970114, 108.76738998801, None, None, None, None, 93.2302671480366, 110.578380962039, None, 88.8935524490351, None, None, 110.237643575043, None, 97.9089742520307, None, None]"
C[C@H]1[C@H](CO)[C@@H]1N,"[None, None, None, 96.0917081880174, None, None, None, 97.4270473400347, None, None, None, None, 89.8410910390327, None, 107.228737919971, None, 93.5471591930213, None]"
CN1CCC(ON)CC1,"[84.8643171600064, None, None, None, None, 57.4453114050334, None, None, None, 91.6872225170087, None, None, None, None, None, None, 94.6528300510119, 82.2871376970213, None, None, None, None, None]"
CCCC#CCCC(C)=O,"[91.3245223149614, 77.533757021966, 124.315807989991, None, 124.13257536199, 72.6297741870057, 84.9076152809685, 86.0289738639909, None, 100.432815450008, None, None, 98.4367093210181, None, 88.0520628800195, None, 87.9328361699995, None, 91.3069520629701, None, 95.0481607209769, None, None]"
CCOC(=O)/C(C)=C(/C)O,"[89.9490225870099, None, None, None, None, 104.940212596971, None, 109.218568959013, None, 101.487658078984, None, None, 95.890277798991, None, 88.3959378120074, None, None, 90.0098909599989, None, None, 92.9146301210131]"
CC[C@@]1(C)O[C@@H]1C(=O)OC,"[88.2271378910055, None, None, None, None, None, None, 99.6672544700145, 93.2446998550358, None, 99.8724499130315, None, None, 96.2862359780257, None, 98.6318646200247, None, None, None, 98.3344253540266, None, None]"
CN(C)C1(C)CNC1,"[79.1364150079861, None, 81.389799827004, 84.3485047620246, None, None, None, None, 90.5068780880282, None, None, None, None, None, 100.905957236026, None, None, None, None, 93.129238198935, None, None]"
OCOCN1CCOC1,"[96.3414567699933, 85.951162748009, None, 74.6051725189764, None, None, None, None, None, 100.572122448013, 92.9560457150155, None, 90.7089359860175, None, 89.6666435370094, None, 93.4279324830013, None, 90.2677971590255, None]"
C=C(C=O)CCC=O,"[None, 96.1425364169605, None, None, 71.9708897369927, 85.2232523079919, None, 111.477601359016, None, 90.4968379440179, 88.2553757960056, None, 89.519178922025, None, 89.3623016719931]"
COC=C1CC(C)(C=O)C1,"[59.2588124150205, 97.6730308680913, None, None, None, 80.5238374069788, 83.9650967629939, None, None, None, 95.6831998290144, None, None, 107.907702658005, None, None, 100.785475508009, None, None, 88.3281668399645, None, None]"
C=C(C=O)CCC(C)=O,"[None, 96.316356410021, None, None, 73.4474184139745, 85.0299795359805, 86.1977737849571, None, 111.616908357021, None, None, 88.5283422109941, None, 90.8858935239987, None, 95.1234618010008, None, None]"
C[C@H](CO)c1ccco1,"[None, None, 96.3583995129862, None, None, None, None, None, None, 100.981885825013, None, None, None, 94.1960034990239, None, 103.200130140012, 118.368905197024, 118.277916392004, 118.016872648021]"
CCOC(=O)C[C@H](O)C#N,"[90.8369478220153, None, None, None, 93.8370683510027, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CC[C@H](O)CN1C,"[None, None, None, None, None, None, None, None, None, 92.9623208049997, None, None, 92.3360668230114, None, 100.114668386991, None, None, None, 94.0209284880022, None, 93.3871443979972, None, None]"
C=CC[C@H](/C=C/C)CO,"[None, 99.8730774220299, None, None, None, 101.207161556015, None, 96.0509201030134, 109.545501148043, None, 104.822240905019, 84.2374356690197, None, None, 105.776054585036, 106.360265464024, 87.0317332460274, None, None, 92.3837575070336, None, None]"
COC1CC(=O)OC(=O)C1,"[88.1235989060172, None, None, None, None, None, None, None, None, None, 96.2140724429939, None, None, 94.7946470850106, None, None, None, None]"
CC(=O)N[C@H](C=O)CO,"[None, None, None, None, None, None, None, 100.492428805, 97.3824942010401, None, None, 112.386861900039, None, 91.6351392700332, 98.5076178380174, None, 105.060694325023]"
C[C@H](O)[C@@H]1CNNC1=O,"[None, None, None, None, None, None, None, None, None, 101.569861758026, None, None, None, None, None, 96.3841273820282, None, 79.9565692710199, 79.4928401200136]"
C=C(C)C(=O)N(C)OC,"[None, 98.2290038420431, 92.3040638640208, None, 70.5558569419984, 72.2426011340201, None, 54.3629871970039, 109.029688750026, None, 88.2936538450159, None, None, 92.0185472690283, None, None, 97.1277255470413, None, None]"
COCOCC(=O)O,"[86.9940827059797, 91.5303452670124, 91.3013044819487, 79.7030556349822, 90.2834848840215, None, 110.895900515987, 97.9434872469079, None, None, 97.7087988810367, None, 87.4734995820178, None, None]"
CC#C[C@H](O)CO,"[126.850316841012, None, None, None, None, 98.1242098390223, 89.7406895990365, None, None, None, None, 93.1725363200397, None, None]"
C/C=C/CC(N)=O,"[102.65419731, None, None, 73.7348175359979, 102.482887353004, None, 86.9476470400256, None, None, 106.475727120018, 107.002834680007, None, None, 113.236509085998, None]"
CCC[C@@H]1C[C@@H]1C(=O)O,"[88.4536686399686, 83.2214985979808, None, None, None, None, None, 109.155818058993, None, 99.0667283569969, None, None, 97.2356570949828, None, 94.8749682369861, None, None, 105.119052661983, None, None, 110.558300673983]"
CON(C)C(=O)CC(C)=O,"[56.4168241540976, 61.7130001141378, 76.6696771291145, 76.6144563371112, None, 81.7907780780974, 79.9352339650738, 86.4581900200843, None, 97.98490284116, None, None, 92.9171401572565, None, None, 92.4948266001099, None, 94.6289847091435, None, None]"
COC(=O)C[C@@H]1O[C@@H]1C,"[None, 101.952014739025, None, 90.7898846470271, None, None, None, None, None, 98.3632907680251, None, None, 90.8105924440462, None, None, None, 98.2195912070312, None, None]"
O=NCNCCC(=O)O,"[None, 30.7479409999863, 50.9982839389382, 81.4688659610184, 75.4648598490174, 94.6496925060199, None, None, None, None, None, None, None, None, None, None]"
CC(O)(CCN)CCN,"[82.7834973159809, 96.2730582889876, 81.2530028649927, None, None, None, None, None, 101.01137874801, None, None, 105.600979574015, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)OC(=O)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.4020757970108, None, None, None]"
CN1CN=C(NC#N)NC1,"[81.4776510869962, None, None, None, 92.341086894963, None, None, None, None, None, 91.6370217970642, None, None, 81.5573447300447, None, 92.061845390026, 95.7064176620271, 87.5387605180314, None]"
CC1=NO[C@](C)(N)C1,"[None, None, None, None, None, None, None, None, 86.980905017013, None, None, 101.297522852, None, None, 101.722346445034, None, 84.3717225950017, None]"
CCCNc1nonc1N,"[None, None, None, None, None, None, None, None, 114.109374105077, None, 99.039745470065, None, None, 97.4791305870815, None, 92.3053188820533, None, None, 89.5091387780504, None]"
C=CCCC(=O)N(C)N,"[None, 99.521672381954, None, 86.1933812220038, None, 78.0809448699756, 64.926473702979, 74.8931991499982, 109.677905546994, None, 105.712676176018, 84.8134889309921, None, 93.192616607989, None, 91.4086085209988, None, None, 82.2325444140164, None]"
C=CCC(=O)N(C)N,"[None, None, 71.6483501110223, None, 77.1723118379869, 64.8913331989607, 74.8317032680108, 109.395526496994, None, 106.038980856015, 81.6138205400091, None, 91.7405607820168, None, None, 81.07039774599, None]"
CNC(=O)/C=N/OC,"[102.088811701, None, None, 98.6525724170081, None, 54.7783981549895, 64.5556158840235, 91.6188240360031, None, None, 111.400417752033, 110.031820623028, None, None, None]"
CCC(=O)C1=NCCC1,"[83.4561869640303, 88.0049997049957, None, 93.5069986170156, None, None, None, None, None, 100.26087798405, None, None, 88.1323840320307, None, 79.1138246840431, None, 95.7999165030408, None, 87.0668737500457, None]"
CCOC(=O)C(=O)CC=O,"[90.6010044380403, None, None, None, None, None, 76.5548429819763, 74.6541182209955, None, 101.721091427001, None, None, 95.9034554879934, None, 88.5565801159942, None, 88.8872773590153]"
NCC1CCC(O)CC1,"[86.9281942610034, 80.6706745130361, None, None, None, 96.891782162995, None, None, None, 98.1612328700359, None, 90.6712854460055, None, 96.8189911190361, None, None, None, None, 92.4019552680234, 103.912980364032, None, None, None, None]"
COC1C=CC(C)(C)C=C1,"[83.5427832060257, 60.6719626830196, None, None, None, 64.7783815790318, None, None, None, None, 94.4909327290283, None, None, 69.632791203046, None, None, 100.887131966038, None, None, None, None, None, None, None]"
CO[C@H](CCC=O)C(C)C,"[85.3330663830001, None, None, 82.2551347379951, 84.2029226739998, None, None, 86.6238523960228, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)c1cc(C#N)co1,"[None, None, 105.31609048802, None, None, None, None, None, None, None, 94.6314947450302, None, None, 121.17198790001, 119.209139748007]"
NCC[C@@H]1CCCN1,"[86.07791956601, 81.2341775950045, None, None, None, None, None, None, 98.4178840510299, None, 90.0218136310045, None, 97.8663036400314, None, None, 96.2730582890233, None, 95.5526779570229, None, 89.1169456530062, None, 90.1146849630197]"
COCOCCCC=O,"[84.1790773319887, 88.9173977910106, 91.1626249929778, 86.4136368810184, 87.3235249310397, 83.7184857260101, 84.9917014870058, None, 95.9028279790306, None, None, 95.7459507290343, None, 94.0748942620443, None, 98.25849676504, None, 89.3949321400177, None, 88.3601697990264]"
CCc1ccc([C@H](C)N)o1,"[74.949674960034, 109.901926259999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C(=O)OCC=O,"[92.6385261609968, None, 102.302792269995, None, 98.9148711789879, 81.907494751981, None, None, 92.9108650670226, None, None, None, None, None, 85.3512641440254, None, 90.180573407996]"
COc1ncncc1C=O,"[86.7380590340198, 106.909335839029, None, None, None, None, None, 100.814340922008, None, None, None, None, None, 107.002834680042, 108.233379829039, 90.7698043590065]"
C=CC(=C)CN(C)C,"[None, 112.739521958005, None, None, 69.5305072360189, 82.5073933560002, None, 111.233500358026, None, 100.32927646502, 112.414472296041, None, 82.257017265026, None, 91.2693015230295, None, None, None, None, None]"
CCOC1=NCC(=O)O1,"[91.8710826540439, 76.7292904840353, 113.45237218206, None, None, None, None, None, None, 101.717326373011, None, None, 97.2325195500621, None, 79.343492978034, None]"
CC(=O)N(CCN)C(C)=O,"[83.5703936020273, None, 95.2797115419987, 98.2741844900004, 79.6478348430146, 88.6789443710063, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)C[C@]1(C)CO,"[92.9723609489744, None, None, None, None, None, 93.3921644699846, None, None, None, None, None, None, None, 107.179792217988, None, None, None, None, 92.4672162040013, None, 102.876335496009]"
C[C@@H]1CC[C@](C)(C=O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 100.680681505024, None, None, None, 98.7843493070321, None, 98.6055092420556, None, None, None, None, 88.7165949110182]"
CO[C@@H](C)[C@@H]1CC[C@@H]1C=O,"[85.1492062460362, None, None, None, None, None, None, None, None, None, 94.7814693960439, None, None, None, 100.28284079903, None, None, None, 97.8324181540456, None, 98.6099018050445, None, None, 88.6256061060696]"
C=CN(C)C(=O)C(=C)C,"[None, None, None, None, None, 91.5541906089879, None, 97.870696202949, 110.885860372012, None, 106.87419533501, 95.4673367329887, None, None, 109.966559687015, None, 88.545284953987, None, None]"
C=CCCCCC(=C)O,"[None, 99.3171044479711, 74.4671205390039, 89.1960117869849, 77.7301673390052, None, None, 110.635484281002, 109.548638693, None, 105.853865701018, 82.6077947960321, None, 96.7819680880225, None, 95.7541083460137, None, 87.1911205320173, None, 111.981491086028, None, 84.4012155180342]"
COCOCCCO,"[84.5900957270567, 91.7757012860707, 90.5934743300236, 87.2206134550499, 89.3955596490518, 89.4093648470526, 97.6040048780516, 96.2410553300684, None, None, 98.1806856490581, None, 95.3010468480518, None, 99.7199652260241, None, 91.9796417110552, None, 104.75321491505]"
CC1(C)NC[C@@H]1N,"[84.6453165190243, None, None, None, None, None, None, None, None, None, None, None, None, 93.577907134015, 91.8033116820367, None, None, 97.7075438630399, None]"
CNC1CNC1,"[82.1660284600417, 85.870214087035, None, None, None, None, 91.7951540650216, None, None, 92.6811967730317, None, None, None, 92.5073767800069, None, None]"
C=C[C@](C)(CC)C(=O)O,"[None, None, None, None, 90.0312262660164, None, None, 109.642137533978, 108.398414696014, None, 106.330772540991, 99.503474621, None, None, 97.5682368649992, None, None, None, None, None]"
C[C@@H](O)C/C=C/CO,"[None, None, None, 102.447746849021, None, 97.6190650940492, 81.288143369011, 101.467577791035, None, None, None, 105.563329033931, 86.5316085730416, None, 106.217820921027, 108.003711535048, 80.5150522810366, None, 103.657584201034]"
CO/N=C(/C)[C@H](C)O,"[63.7693471070112, 53.0445907880152, None, 98.4122364700085, None, None, None, 97.0185389810316, None, None, 88.2170977470309, None, None, None, 101.420514616047, None, None, 103.317474323037]"
CCCOCC(=N)OCC,"[90.4604424220028, None, 86.1971462759586, 81.4487856729977, 97.3504912420139, None, 104.093075446969, 84.8712197589533, None, 100.032464707984, None, None, 98.1568403070113, None, 94.4357119370251, None, 86.9570596749662, None, 99.6408990920454, 96.2065423350129, None, 101.315093104027, None, None]"
CC(C)OCC(=N)N,"[86.3929290839637, None, None, 81.7292821959673, 91.7261280749819, None, 104.069857613992, None, None, None, 93.5189212879855, None, None, None, None, None, 95.5376177409896, 101.242302059997, None]"
CCOCC(=N)OCC,"[None, 86.1023924169482, 80.6204737930202, 97.3191157920218, None, 104.085545338988, 84.8241565839651, None, 101.508993385002, None, None, 94.2512242909915, None, 86.9482745489884, None, 99.6195637859922, 96.1914821190152, None, 101.271794982994, None, None]"
C[C@]1(OO)C=CCO1,"[None, None, None, None, None, None, None, None, 101.909344127025, None, None, None, 115.939817858022, 114.524785063027, 80.5872158160328, None]"
CO[C@@H]1OCC[C@@H]1OO,"[None, None, None, None, None, None, None, 45.796234329017, None, 96.6062655680381, None, None, None, 95.1937428090374, None, 98.0978544610175, None, None, None]"
C=C(OC)C(C)(C)OO,"[None, 100.807438323025, 63.7191463870309, 97.2155768069979, 79.0171882980017, None, 61.3396322590104, 46.2386281740058, 116.194586512021, None, 97.4590502990252, None, None, None, None, None, None, None, None, None]"
C#CCN(C)C(=O)NC,"[None, 114.428776185984, 72.5469429990008, 85.9354750229772, 91.3753505440114, None, 93.9631976599696, None, 131.334496154998, 79.6183419200178, None, 91.9081056850218, None, None, 101.485775551989, 93.4856633109982, None, None]"
CN(C)CC#CCCC=O,"[81.0176869900161, None, 66.242987585008, 113.44986214603, None, 122.826729133005, 70.1329158759961, 84.7074399099745, None, 91.9714840940401, None, None, None, None, None, 78.7605371170077, None, 86.7242538360189, None, 88.7900134640112, None, 87.8242771130239]"
CCOC[C@@H](N)CC(C)C,"[87.5789210939656, 86.2799774639635, 87.6686548809531, None, None, None, 86.3276681479501, 87.2356736709762, None, 101.333290864982, None, None, 93.7724349239875, None, 94.7162084599946, None, None, 101.42867223299, None, 98.9104786159633, None, 95.117186710981, None, None, None, None, None, None]"
C#CCN(C)C(=O)OC,"[None, None, None, None, 99.3716977310117, None, 98.6073917690152, None, 131.468783081016, 80.1536070970218, None, 93.532726486022, None, None, 98.4141189970394, None, None]"
CC[C@@H]1C(=O)N[C@@H]1CO,"[88.882257287028, None, None, None, None, None, None, 94.222358876993, None, 99.5323400349984, None, None, 96.430563048018, None, None, 108.040107057027, None, 90.9599395860258, None, 104.386749659013]"
C#CCO[C@H](C)C(=O)O,"[None, 119.725579654987, 73.2830110559972, None, None, None, None, 108.407827330991, 133.395235711039, 82.4565651270216, None, None, 101.315093104027, None, None, None]"
COCC/N=C/N(C)C,"[83.9036008810421, 86.6884858230379, 74.3899369320204, 82.0436642050296, None, 93.74545203702, 83.7868842070515, None, 94.9559168980315, None, None, 95.4397263370227, None, 85.5395168440495, None, 98.765524037044, 90.504995561033, None, None, None, None, None]"
CN(C)/C=N/CC#N,"[86.6182048149657, None, 96.4845288219888, None, 72.9567063760007, None, None, 91.2661639780017, None, None, None, None, None, 107.264505932917, 77.8374713780196, None]"
C=CCO[C@H](C)C=O,"[None, 96.1224561290468, 70.9398924499918, None, None, None, None, 109.763874280027, None, 107.172889619041, 79.9032310060475, None, None, 100.980630807052, None, None, 86.4136368810184]"
C[C@@]1(N)CCCC[C@@]1(C)N,"[None, None, None, None, None, None, None, None, None, None, 99.2907490700377, None, None, 98.6764177589479, None, 97.1007426600738, None, 96.0559401750364, None, None, None, None, None, None, None, None, None, None]"
O=C(O)/C=C/C=C/O,"[None, None, 109.714301069009, None, 120.824975422994, None, 114.144514609024, 112.639748027007, 113.636859828022, 106.847212448007, 110.49743230103, 110.701372726014, None]"
CO[C@@H]1CCC[C@@H]1NO,"[None, None, None, None, None, None, None, 66.4877160949965, None, 95.1033815130158, None, None, None, 95.8519997500163, None, 95.2019004260168, None, 95.7064176620271, None, None, 81.7763453710268, 72.4741519550062]"
C#CCNC(=O)[C@H](C)O,"[None, 115.420867914977, 86.6376575939879, 100.094588099006, None, None, None, None, 131.936277286013, 80.53576007802, None, 110.033703150023, None, 101.67528327001, None, None, 103.676409471023]"
Cc1[nH]cc(C)c(=O)c1C,"[103.894782603006, None, None, None, 108.389002061002, None, None, None, 106.468197012001, None, None, None, None, 88.7498528880056, 111.352099559048, 89.7362970360119, None, None, None, None, None]"
OC[C@H](O)C1CC1,"[98.3758409479934, None, None, None, None, None, None, 104.079270249004, 93.9355872640037, None, None, 105.757856824011, 106.010742951014, None, None, None, None]"
CCn1cc(/C=N/O)cn1,"[84.5649953670131, 92.7646554699994, None, None, 122.450851242027, None, 63.861590930028, None, None, None, 101.229751880029, None, None, 91.1218369080094, None, 118.195712713033, None, 91.7016552240436, 115.453498383037]"
CCc1oncc1C(=O)O,"[78.8471333590387, 114.044740677991, None, None, None, None, 118.034442900048, None, 111.961410797972, None, 101.264264875013, None, None, 85.3575392340096, None, 116.319460803026, 114.349082543007]"
C=C/C=C/c1ccccn1,"[None, 115.917227534007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC(=O)C(=O)OCC,"[None, 95.9862866759626, None, None, None, 94.2593819079709, None, None, 110.360635339018, None, 104.094330465002, 95.7327730399963, None, 101.697873594024, None, None]"
C/C=C/CCCOC,"[101.423024652005, None, 99.5003370760079, 74.9396348160237, 86.0358764630091, 85.5614796590297, 85.8457412360254, 86.6395401210188, None, None, 106.39226842305, 106.653312167033, 83.7636663740387, None, 98.6117843320397, None, 93.1863415180405, None, 95.1573472870223, None, None]"
C=C[C@](C)(CC)OC,"[None, None, None, None, 90.2759547761119, None, 84.3597999241388, 108.631848044103, None, 106.352735356114, 100.649306055103, None, None, 98.0106307100951, None, 99.4200159241037, None, None, 94.4156316491114, None, None]"
C=C(C)CCCN,"[None, 98.5207955269841, 96.6081480950333, 76.1996728879813, 81.0026267740184, 86.9595697110312, 110.466684360036, None, 88.4492760770154, None, None, 86.0233262830051, None, 97.0304616520372, None, 90.6053970009579, None, 98.1593503430049, None]"
CC(=O)[C@@H]1C[C@@H]2C=CC[C@@H]21,"[81.6269982290115, None, None, None, None, None, None, None, None, None, None, 94.6013743129992, None, None, None, 96.839071407021, None, None, 112.010356500027, 111.948860618003, 82.6912534929997, None, None]"
CCn1cc(C(C)=O)nn1,"[86.2649172480372, None, None, None, 106.428663944994, 89.212327021015, None, None, None, None, 101.216574190991, None, None, 92.2356653830152, None, 121.028288339016, 94.4262993019062, None, None]"
CC1=C[C@H](O)O[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 88.5001043060297, None, None, 111.208399998018, None, None, None, 101.652692946031, None, None, 87.4502817490051, None]"
C=C(CCCC)OC=O,"[None, 102.290869599025, 76.9721364670285, 87.6994028219825, 89.4445053509996, 103.604245936026, 75.2282889560083, None, 112.046752022042, None, 85.309848550023, None, 96.9513955180228, None, 97.1409032360437, None, 100.258995457019, None, None, 98.2189636980328]"
COC(=O)CC[C@H](C)CO,"[93.2986656290066, 103.96380859301, None, 96.965828225022, 87.9096183369868, None, None, None, 98.3902736549926, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCC[C@H](C)CO,"[None, 99.2505884940321, 74.2336871909869, None, None, None, 95.7666585260177, 109.241159283027, None, 105.602862101046, 84.5944882900456, None, 95.8664324570155, None, None, 99.2455684220447, None, None, 92.0957308760475, None, 103.048900471037]"
C=C(O)/C=C/C(=O)O,"[None, 111.165101876985, None, None, 107.160966948, None, None, 112.66296586002, None, None, 112.063067256, 113.226468941988, None]"
CCONC1CCCCC1,"[87.819884550035, 55.2703652109958, 56.2141387470029, 70.0287493820094, None, None, None, None, None, None, 101.183316214039, None, None, 94.0799143340316, None, 80.1034063770415, 92.1660118840484, None, None, None, None, 97.6265952019946, None, None, None, None, None]"
CCCCN(C)C(N)=O,"[87.9397387689821, 87.0957391639728, 80.1498420429956, 86.0434065709901, None, 89.9226672089694, 96.8102059929869, None, 100.305431123008, None, None, 95.8971803980092, None, 96.532219506011, None, 91.2611439060144, None, 90.1699057549873, None, None, 106.621309207971, None]"
CC[C@@]1(C(C)=O)O[C@H]1C,"[87.147822410984, None, None, 86.1814585509983, None, None, None, None, None, 99.8737049309926, None, None, 96.5391221050293, None, 94.0623440820403, None, None, None, 97.6473029990493, None, None]"
CC[C@]1([C@H](C)O)O[C@@H]1C,"[87.588961237976, None, None, None, None, None, None, None, None, 99.5856783000064, None, None, 95.4334512470029, None, None, 101.257989785029, None, None, 106.795129201032, None, 97.4634428620141, None, None]"
CCC[C@@H]1O[C@H]1C(C)=O,"[89.8385810030034, 86.2950376799969, None, None, None, None, 87.2526164139691, None, None, 100.185576904026, None, None, 97.2080466989099, None, 96.263018145013, None, None, None, 94.2951499210233, None, None]"
CC[C@@H]1O[C@]1(C)[C@H](C)O,"[86.7229988180221, None, None, None, None, None, None, None, None, 99.7745585090289, None, None, 94.8316701160241, None, None, 98.9569142820245, None, None, None, 101.058441923033, None, None, 106.428663945029]"
N#CN1C(=O)CCC1=O,"[None, None, None, None, None, None, None, None, None, 93.0231891779887, None, None, None]"
COC[C@@H]1CNC(=O)O1,"[None, 87.2463413240206, None, None, None, None, None, None, None, 96.0201721620197, None, None, 95.5476578850356, None, None, 92.777205650039, None, 107.388125206033]"
N#CN1C(=O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, 117.505452813064, None]"
c1cn(C2CC2)cn1,"[None, None, 91.9124982480107, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(C(C)C)cnn1,"[101.736779152033, None, None, 99.6565868170414, 77.2971861290283, None, None, None, None, None, 91.7506009260271, None, None, 109.637117462026, 85.073905166048, None, None, None, None, None, None, 106.637624442037]"
CC[C@@H](N)[C@H](O)C(=O)O,"[89.5342391380227, None, None, None, None, None, None, 113.02001848101, 99.772675981998, None, None, 96.6382685270643, None, None, 100.742177387011, None, None, None, None]"
COC(=O)[C@H](O)CCO,"[None, 102.410723818044, None, None, None, None, 89.6064026730545, 97.310330666044, 98.9531492280696, None, None, None, 109.552403747061, 101.023301419051, None, 92.0743955700656, None, 106.062198689063]"
CC[C@H](O)OO,"[91.6163139999738, None, None, None, 43.3445566660003, 98.8878882920204, None, None, None, None, None, 103.648171566023, None]"
COC(=N)COCCO,"[83.6751876050124, 104.214184683985, None, 97.6855810479883, 80.7252677959696, 87.3674505610002, None, 97.1898489379915, 98.2377889680209, None, None, 100.811830886014, 87.4440066590209, None, 96.2316426950208, None, 93.6569732679937, None, 106.622564225968]"
COC(=N)COCC1CC1,"[84.1533494629823, 104.172141580984, None, 97.8775988019672, 80.7679384079689, None, None, None, None, None, 98.1204447849962, None, None, 99.6283489118987, 86.8554032170089, None, 94.4131216130108, None, 106.346460266023, None, None, None, None]"
COC(=N)C(OC)OC,"[84.4514162380501, 103.571615468002, None, 94.9778797130117, 77.5670149990247, None, None, None, 98.2352789320273, None, None, 101.184571232036, 86.9601972200296, None, None, None, None, None, None]"
N#CCOCC1CC1,"[None, None, 76.3094869629894, None, 97.5914546980119, None, None, None, 84.970366181024, None, 96.2184650060184, None, 104.947742705023, None, None, None, None]"
COCCOCC#N,"[85.3914247199954, 85.0933579449989, 85.0237044459964, 88.1279914690062, 74.8549211009879, None, None, None, None, None, 91.7725637410073, None, 96.0515476120118, None, 85.2527452310245, None]"
COC(=N)COCC(C)C,"[83.9186610969684, 104.190966851008, None, 97.8907764910053, 80.3839028999754, 86.6878583139682, None, 89.1941292599897, None, 98.175038068001, None, None, 99.762008329025, 86.9382344050137, None, 94.8912834710163, None, 96.1688917949653, None, None, None, None, None, None]"
CNCc1nccnc1N,"[85.1328910120061, 75.1278875160121, 93.5571993370316, None, None, None, None, None, 110.88899791704, None, 92.7263774210604, None, None, 94.4281818290441, 76.0835837230247, None, 108.574744725033, 106.647037077049, 98.9475016470482, None]"
COc1n[nH]c(=O)n1C,"[55.3462938000182, 111.936310437999, None, None, None, None, None, 77.4220604199984, None, 99.1633647430026, None, None, 90.7290162739311, 95.0343555230118, None, None]"
NCCN1CN1CCN,"[87.3825107769978, 80.7660558810093, None, None, None, None, None, None, None, 99.2399208410233, None, 91.3289148780216, None, 95.1516997060009, None, 103.96380859301, None, None, None, None, None, None, None]"
C[C@@H]1CCCN1N,"[None, None, None, None, None, 63.8390006060136, None, 100.462935882003, None, None, None, 96.2598806000209, None, 95.9593037890307, None, 89.8925467770098, None, 79.0956269230177, None]"
C1NCC2=C1CNC2,"[None, None, None, None, None, None, None, None, None, 78.1160853740296, None, None, None, None, None, None, None, None, None]"
CN1CCC2(CNC2)C1,"[75.958709432019, None, None, None, None, None, None, None, None, None, 88.4599437300241, None, None, 87.239438725038, None, 92.6786867370381, None, None, None, 90.5012305070425, None, None, 85.2445876140451, None]"
CCN1CCC2(CNC2)C1,"[81.0892230159781, 77.7577777349712, None, None, None, None, None, None, None, None, None, 99.46331404503, None, None, 89.949650096044, None, 89.4953335800139, None, 94.7331512029162, None, None, None, 92.8205037710367, None, None, 89.0096416140274, None]"
CCN1CC2(CCNC2)C1,"[None, 81.846626378992, None, None, None, None, None, None, None, None, None, 100.304176105047, None, None, 90.8708333080368, None, None, None, 95.2339033850073, None, 89.6095402180109, None, 90.9222890460138, 87.7539961050587, None, None, None]"
CN1CCC2(CC1)CNC2,"[74.9534400139888, None, None, None, None, None, None, None, None, None, None, 85.0663750580313, None, None, 83.7191132350085, None, 91.9112432300139, None, None, None, None, None, 87.3599204530192, None, 86.4418747860185, None, None]"
CN1CC2(CCNC2)C1,"[81.3577968679778, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.0167852710205, None, 89.3641841989883, None, 90.7327813279929, 87.5789210940013, None, None, None]"
C#C[C@H](C)OCC(=O)O,"[None, None, None, None, 81.1739367310139, 89.1269857970165, None, 109.135110262009, 131.813285522002, None, 102.98928711601, None, None, 86.0917247640108, None, None]"
C=CCC(CN)CN,"[None, 98.7397961680019, 74.2751027849893, 80.5489377669868, None, None, None, 109.733753848032, None, 105.42527705403, 82.9811626510169, None, 95.4447464090101, None, None, None, None, None, None, None, None]"
C#C/C=C/CCCO,"[None, 137.851804628987, None, 101.026438964007, 70.4328651779878, 86.1243552319997, 94.6547125780072, 126.807646229013, 100.208167228004, 107.063703053031, 78.1022801760288, None, 97.1270980380072, None, 92.6391536700309, None, 102.133992349029]"
COCC[C@@H]1CO1,"[85.1887393130077, 86.4299521150129, 84.7984287149944, None, None, None, None, 95.446628936041, None, None, 94.252479309024, None, 97.0586995570372, None, None, 102.880100550036, None]"
CCc1cc(C)nnn1,"[None, None, None, None, 101.847848245002, None, None, None, None, None, None, None, None, None, 111.028304915045, 92.0348625030228, None, None]"
CCc1cc(CC)nnn1,"[81.0277271340264, 100.010501893004, None, None, None, None, None, None, None, None, 100.374457113048, None, None, 87.3373301290406, None, 111.057797838042, None, None, None, None, None]"
CCc1cc(C)n(N)n1,"[79.8825232089928, 105.841943029977, None, None, 112.448985291025, None, 75.9731421390182, None, None, 100.053172505003, None, None, None, None, 118.404673210005, 89.7030390589889, None, None, 82.5293561710161, None]"
CC[C@@H]1C[C@@H](O)CC(=O)O1,"[92.1089085650142, None, None, None, None, None, None, None, None, None, 100.024307091005, None, None, 98.4844000050047, None, None, 98.7868593430258, None, None, 105.674398127008, 93.0878226050039, None]"
C=CCCNC(=O)OC,"[None, None, 69.5813354649619, 98.5339732159865, 104.19786944999, None, 100.002971784987, None, 109.458904906012, None, 105.078892086013, 85.1379110839934, None, 91.2435736539874, None, 107.845579267019, 98.0093756920269, None, None]"
CCCC[C@H](N)[C@H](C)O,"[89.2631552500294, None, 89.0435271000132, None, None, None, None, None, 100.979375789019, None, None, 97.0185389810316, None, 96.8277762450139, None, 98.0300834890103, None, None, 99.9822639880396, None, None, 100.869561714011, None, None, 105.525050985028]"
CCCC[C@H](O)[C@H](C)N,"[89.0849426940156, 86.5284710279782, 87.8832629590177, None, None, None, None, None, 99.7375354780154, None, None, 97.0135189090086, None, 96.2768233430138, None, 97.2074191900185, None, None, 105.329268177023, None, 101.136253039015, None, None, 99.7162001720336, None]"
CCCCN[C@H](CC)CO,"[88.2340404899524, 87.7828615189501, 80.9448959459858, 82.8581708869707, None, None, 89.592597475018, None, 97.3253908819703, 100.618558114003, None, None, 96.0195446530213, None, 97.5682368649992, None, 90.5840616950117, None, 93.2622701069915, None, 97.5889446619826, None, 98.6255895300406, None, None, 91.587448586011, None, 103.998321587959]"
COC(=O)[C@@H]1OCC[C@@H]1C,"[None, 100.466073426995, None, None, None, None, None, None, None, None, 98.2459465850003, None, None, None, 94.5982367680071, None, 97.325390882006, None, None, None, None, None]"
N#C[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, None, None, 85.0858278369822, None, None, None, None, None, None]"
Cc1cn2nccc2n1C,"[113.277924680001, None, None, None, None, None, None, None, None, None, None, 86.5422762259077, None, None, None, 114.781436244022, 120.307280498017, 91.440611480025, None, None]"
C/C=C/C(CO)CO,"[101.11805527799, None, 99.5091222019857, 72.5124300039809, None, None, None, 87.006005377021, None, None, 106.11930200799, 105.928539272008, 84.1420543010108, None, None, None, None, None, None]"
C#CCC(C)(C)CC=O,"[None, 126.349564658993, 75.5338858390215, 86.9394894230106, None, 79.9973573559883, 84.6854770949943, None, None, 89.7275119100341, None, None, None, None, None, None, None, 90.071386842022, None, 87.4916973430432]"
C=CCC1(CO)COC1,"[None, 99.1062614240041, 77.1283862079907, None, 94.8040597199868, None, None, None, None, 109.419999348003, None, 105.280322475004, 84.965346109001, None, 93.7234892220041, None, 104.379219550996, None, None, None, None]"
CCCC(=O)[C@H](C)CC=O,"[89.4225425360193, 83.1920056749839, 85.578422401987, None, None, None, None, 86.1293753039871, None, 100.123453513004, None, None, 97.4025744889894, None, 90.0801719680355, None, None, 100.12910109399, None, None, 90.0563266260243, None, 90.3424707300153]"
COC(=O)[C@H]1O[C@@H]1CO,"[None, 101.00322113103, None, None, None, None, None, 94.432574392033, None, 98.4178840510299, None, None, None, None, 90.8093374260493, None, 106.24480380803]"
CO/C=C1/NC(=O)NC1=O,"[55.0206166289843, 96.4475057909752, None, None, None, None, None, None, None, None, None, None, None, 104.318351178007, 86.1199626690108, 106.67025490999]"
COc1cncc(C#N)n1,"[81.1444438079814, 106.923768545992, None, None, None, None, None, None, None, None, None, None, None, 107.855619411029, 110.158577440993]"
C=C(C(C)=O)[C@@H](C)O,"[None, 94.3729610370052, 85.1724240789776, None, None, None, None, 107.853109375, None, 95.5062422909975, None, None, None, 100.547022088005, None, None, 106.964556630996]"
C=CC[C@H](C)OO,"[None, 99.7463206040289, None, None, None, 44.4276372000124, 109.448864762037, None, 105.412726874026, 84.0667532210226, None, None, 100.940470231046, None, None, None]"
C=C[C@H](C)COO,"[None, None, None, None, 69.9653709729911, 41.8755580969995, 109.372308664017, None, 106.220330956985, None, 100.535726925998, None, None, 95.6348816359937, None, None]"
CO/C(=C/C(=O)O)CCO,"[71.9169239629863, None, None, 111.648283806978, None, 112.530561460962, 106.069728797008, 79.7237634319656, 98.5145204369643, 98.1035020420033, None, None, 115.173001859996, 112.280812879021, 93.4906833830212, None, 91.6470619410388, None, 105.408334311037]"
O=CC1(C=O)CC1,"[None, 89.8906642499789, None, None, None, None, None, 88.4555511670352, None, 109.591936814033, None, None, None]"
CN1CC(=O)OCC1(C)C,"[78.5020034089827, None, None, None, None, None, None, 82.366203831, None, None, 91.268674014031, None, None, 76.0183227870111, None, 96.7210997149979, None, None, None, None, None, None, None]"
N[C@@H]1C=C[C@H](CO)C1,"[None, None, None, None, None, None, None, None, 99.7927562700187, None, None, 112.487890849034, 112.238769776021, None, 90.6668928830166, None, None, 98.1493101990303, None]"
CC(=O)/C=C(\C)CN(C)C,"[None, None, 95.4886720390418, None, 101.295012816007, 87.2683041390365, 64.2431164020278, 82.8920563730278, None, 94.6848330099312, None, None, None, 88.6513339750403, None, None, None, None, None, None, None, None, None, None]"
CNCCN(C)C[C@H](C)O,"[82.6925085109966, 81.4701209790152, 72.7998291260044, 77.6837316730154, 77.1616441849781, 80.5564678750034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1ccnc1CCCO,"[80.8457495239865, None, None, None, None, 109.92765412897, 79.8982109339889, 88.4693563650004, 98.3971762539752, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CN[C@H](CN)CN1,"[None, None, None, None, None, 86.4537974570241, None, None, None, 99.6747845779955, None, None, None, 92.1773070460198, None, 92.6366436340016, None, 90.0544440990291, None, 97.6673832869986, None, 89.899449376028, None, 92.2645307970136]"
CC(=O)N[C@H](C)CC(=O)O,"[89.6202078710197, None, 98.869690530995, None, None, None, 95.2433160200193, None, 110.304159529018, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(=O)OCC=O,"[89.9176471370178, 85.3751094860009, 97.6516955620025, None, 102.090694227995, 84.6842220769974, 81.7989356949698, None, 100.447248157007, None, None, 97.9359571389982, None, 92.5770302790094, None, 86.2893900990111, None, 90.8658132360138]"
CC(C)N1C(=O)C[C@@H]1C,"[80.7911562410173, None, 95.3029293750114, None, None, None, None, None, None, None, None, None, 88.6469414120157, None, None, None, 99.7174551899948, None, None, None, None, None]"
CC(C)N1C[C@@H](C)C1=O,"[None, None, 95.3914081440377, None, None, None, None, None, None, None, None, None, 88.8929249400367, None, None, None, 96.4726061510189, None, None, 99.9339457950189, None, None]"
NCCCNCCCC=O,"[85.4830410340138, 80.9348558020112, 80.8256692360015, 81.7568925920046, 83.0564637310051, 81.6991617640077, 82.9686124709415, 85.1899943310403, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCN=N1,"[79.9189187310793, None, None, None, None, None, 91.5893311130775, None, None, None, None, 80.0444205310834, None]"
C=COC[C@H](O)CO,"[None, 102.069986431012, 69.7601755300097, None, None, None, 98.5308356709231, 114.992279268024, None, 108.88285164404, 97.5707469010286, None, None, 106.465686976043, 94.2549893450176, None, 106.850349993035]"
C/C=C/C1(O)CC1,"[101.113662715037, None, 104.937075051979, None, None, None, None, 86.1601232450165, None, None, 105.905321439031, 107.86942460903, None, None, None, None, None]"
NCCNCCOCCO,"[87.2312811080586, 74.5888572850532, 85.2646679019944, 83.8521451430294, 81.0007442470232, 87.0085154130146, 88.2779661200199, 84.779603445042, 96.9338252660315, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCNCCCCO,"[87.777213938, 77.0850880869931, 85.7258870169714, 87.221868473011, 85.5552045690099, 92.5569499909887, 90.1153124719824, 99.4896694229992, 100.052544996005, None, 88.6569815559904, None, 91.5836835319848, None, 93.3225109710177, 92.9340828999997, None, 96.643288599016, None, 96.7888706870051, None, 91.2755766130136, None, 105.550151345]"
C=CC1=NCCN1CC,"[None, 113.075239272978, None, None, None, None, 73.2415954619591, None, None, 108.364529209993, None, None, 77.6153331920098, None, 88.0395127000155, None, 89.4583105490004, None, 100.041877342996, None, None]"
C=C(C=O)COC,"[None, 97.4716004789935, None, None, 74.2970656000052, 89.2681753220167, 111.055915311011, None, None, 83.9588216730097, None, 95.8965528890108, None, None]"
COCCCC(CO)CO,"[83.0420310239702, 84.2600259929983, 85.1912493489657, 87.5406430449909, 87.7841165369826, 82.48543054102, None, None, None, 95.3788579639981, None, None, 92.819876261967, None, 92.061845390026, None, 91.30130448202, None, 91.27306657702, None, None, None, None, None, None]"
CC(=O)C1CCOCC1,"[84.0510654960978, None, None, None, None, None, None, None, None, 94.9320715561273, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c[nH]c(=O)n(N)c1=O,"[110.98437928487, None, None, None, None, None, 91.7204804939961, None, None, None, 89.3899120679947, None, None, 112.494165939018, 98.2497116389908, 89.0830601670204, None]"
COc1ncc(N)cc1N,"[57.9630063300818, 103.784968528034, None, None, None, 105.326130632066, None, None, 108.853986230041, None, 96.902449816075, None, None, 108.014379188057, 88.6990246590269, None, 112.598959942074, 89.6992740050697, None]"
NCCOCC(N)=O,"[90.7773344670231, 83.0213232270225, 89.1194556889998, None, 87.1798253700102, 105.381978933032, None, None, None, None, None, None, None, None, None, 117.158440336013, None]"
CCCC(=O)NCCCO,"[90.6380274690181, 85.6530959730125, 92.4766288390132, None, 102.095086790984, None, None, None, 101.003848640029, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CON=C1CCN(C)CC1,"[64.3090048469684, 55.4272424609921, None, None, None, None, 82.0637444930146, None, None, None, 96.3044337390154, None, None, 84.6603767349863, None, 91.3113446259947, None, 92.064355425984, None, None, None, None, None, None]"
CCc1nc(C)c(CO)o1,"[78.2422146829965, 110.351850213005, None, None, 111.022657333988, None, 108.211417014023, None, None, None, 101.007613694019, None, None, 85.9712430360296, None, 90.4259294270543, None, None, None, None, 105.675653145004]"
CCCC#CCON,"[None, None, None, None, None, 43.633838315019, 56.6339422680488, None, None, None, None, None, 88.1894873510292, None, 83.84398752605, None, 82.756514429049, None]"
CC(=O)/C=C(/C)CC(C)=O,"[None, None, 98.1185622580009, None, 100.039994816001, 91.5460329919728, 70.9706403909856, 86.5661215679902, None, 94.7218560410517, None, None, 109.778934496025, 85.1655214800307, None, None, 84.2895189160309, None, 94.9044611600544, None, None]"
C/C=C/[C@](C)(N)C(=O)O,"[100.446620648044, None, None, None, None, None, None, 109.951499471017, 87.7295232540134, None, None, 105.031201402026, 109.139502825034, 101.704776193042, None, None, 101.863535970034, None, None]"
C#C[C@]1(O)CCOC1,"[None, None, None, None, None, None, None, None, 131.592402353989, 103.382107750017, 97.9378396659935, None, 92.0292149220014, None, 92.9648308409934, None]"
NC(=O)C1(N)CC1,"[102.514262803032, None, 91.7775838129946, 99.5543028500143, None, None, None, 113.525163226019, None, 94.0422637940197, None, None, None, None, None]"
COC(=O)[C@H](O)[C@@H](O)CO,"[None, 102.298399706899, None, None, None, None, None, None, 94.6591051409248, 98.7536013659314, None, None, None, 107.270153513902, None, 103.708412429906, 90.872715834925, None, 106.168875218901]"
CNC(=O)c1nc[nH]c1C,"[None, 103.046390435008, None, 112.416982331999, None, None, None, None, 115.105858397023, None, None, None, None, 111.204007435029, None, None, 88.5063793960139, None, None]"
CCNC(=O)c1cnc[nH]1,"[83.3488829249802, None, 100.289743398012, None, 112.925892131034, None, None, None, None, None, None, None, None, None, None, 107.610263392042, 114.430031204017, 115.971820817048, 97.2607574550621]"
C[C@@H]1CN1C(=O)N(C)C,"[None, None, None, 84.9954665409963, None, 94.9923124199752, None, None, None, 98.2616343100321, None, None, None, 103.978868809008, None, 91.7361682190278, None, None, None, None, None]"
CCNCCNCCN,"[82.4528000730311, 81.1714266949846, 82.2996878769896, 74.5505792360072, 82.011033737005, 84.4602013639923, 75.162400511032, 87.7941566810286, 100.368809532027, None, None, 90.3725911620106, None, 93.1549660680127, 88.9563033490194, None, 90.173043300015, None, 91.7361682190278, 90.2257540560246, None, 90.406476648032, None, 99.5806582280191, None]"
CN1CC=C(C(=O)O)C1,"[77.7991933290093, None, None, None, 111.64953882501, None, 111.249815591985, None, None, 90.4240468999877, None, None, 67.7703444910042, None, 114.829126928008, 114.736255596029, 74.4972409710348, None]"
CN(C)C(=O)[C@H](O)CO,"[None, None, 98.0784016819953, None, None, None, None, 98.1122871680167, 92.5067492710085, None, None, None, None, None, None, 107.951628288037, 93.5289614320315, None, 109.820350090027]"
COC(=O)COC(C)(C)C,"[None, 101.00886871198, None, 87.3410951829954, 78.8854114079777, 86.1074124890425, 86.5378836630258, None, None, 98.2672818910178, None, None, 84.381762738905, None, 100.071997774991, None, None, None, None, None, None, None, None]"
NC(=O)C1(O)CC1,"[103.835796757013, None, 95.4692192599839, 106.615034117987, None, None, None, None, None, None, None, None, None, None]"
COC(=O)N(C)CC=O,"[None, 99.1878375940122, None, 97.946624792007, 92.9792635479926, None, None, None, None, None, None, 92.6416637060246, None, None, 78.4812956119993, None, 87.7715663570143]"
CC[C@H](C)NCCCO,"[89.14141850398, None, None, None, 85.1868567859768, 84.0109049200209, 90.0425214279879, None, 99.2505884939964, None, None, 96.7901257050019, None, None, 99.9577911369944, None, None, 93.0664872990221, 90.1146849630197, None, 98.6149218769962, None, 91.6169415090078, None, 105.794879854989]"
CCC(C)(CC)CCN,"[None, 83.1098019959774, 84.635276375014, None, None, 83.7881392249769, 79.8555403220253, 85.1655214799594, None, None, None, None, None, 99.0912012080064, None, None, None, None, None, None, None, 96.7844781240162, None, 89.2211121470285, None, 98.3745859300322, None]"
C=C(C)[C@H](C)/C(C)=C/C,"[None, 98.9198912510109, None, None, None, 98.4913026040229, None, 100.412735162023, 109.75257911802, None, 88.6243510880371, None, None, None, 99.9860290420301, None, None, 86.6420501570125, None, None, 105.954267141014, 84.9345981680073, None, None]"
CC(=O)c1ccn(C)n1,"[None, None, 103.713432502, None, None, None, 100.183694376995, None, None, 94.5712538810039, None, None, 120.508083378009, 118.133589322012, 93.5804171700086, None, None]"
CC(=O)c1ccnn1C,"[87.1358997400141, None, 105.794879854989, None, None, None, None, 99.7783235629838, None, 95.3707003470187, None, None, 118.285446499985, 116.154425936015, 93.3589064929972, None, None]"
COCCCCCC#N,"[85.2194872539658, 86.5014881410107, 85.8231509120111, 89.9107445379995, 90.2414417810563, 84.0479279509988, None, None, 95.4604341340418, None, None, 92.9353379180322, None, 96.2404278209987, None, 96.9319427390006, None, 96.7305123500098, None, 92.1666393930111, None]"
CNC[C@H](C)C(=O)NC,"[79.7651790260037, None, None, None, None, None, 97.9096017609934, 97.2607574549908, 91.6476894500015, None, None, 90.0964872019943, 87.7872540820104, None, None, 99.1752874140082, None, None, 106.82587714199, 88.7090648030016, None, None]"
CC[C@](C)(N)[C@](C)(N)CC,"[87.7357983440333, None, None, None, None, None, None, None, 87.7721938660127, 98.7943894510068, None, None, 96.3314166259473, None, 98.4197665780252, None, None, 100.002344276025, None, 98.4762423880609, None, None, 100.002344276025, None, 96.3094538110384, None, None, None, None]"
CCNn1cccn1,"[87.393805939112, 69.9729010810791, 80.0237127341001, None, None, None, None, None, 100.581535083096, None, None, 94.5304657961069, None, 82.0637444931216, 119.214159820102, 119.057282570105, 115.039342443119]"
CC(C)CNCC(C)(C)O,"[88.0031171780004, None, 79.9935923019621, 82.7157263440093, 85.2784731000309, 79.2518766640156, 84.1150714140433, None, 99.8291517919981, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C1=NC(=O)C(=O)N1,"[None, None, 110.812441819019, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)c1nccn1C,"[None, None, 102.654824819034, None, None, None, None, 61.739983001034, None, 92.1603643030269, None, None, None, None, None, 115.220692544018, 118.528292483014, 93.5208038150165, None, None]"
CCC[C@H](C#N)NC,"[89.518551412991, 89.8373259849709, None, None, None, None, 86.0547017329616, 99.6434091280034, None, None, 97.2990355040012, None, 99.0428830150214, None, None, 97.607142423008, 93.631245399023, None, None]"
C[C@@H]1C[C@H](CO)NC1=O,"[None, None, None, None, None, None, None, None, None, 100.875209295032, None, None, None, 97.2293820050344, None, None, 93.2020292430365, None, None, 108.466185668022]"
Nc1cnccc1CO,"[109.513498189017, None, None, None, None, None, 101.704148684008, 86.2147165279856, None, 92.1082810560158, None, 105.503088170012, 107.235640519025, 111.642008717029, 82.0449192230264, None, None]"
CC(C)(CCN)C(=O)O,"[79.2819970960466, None, 77.7722104420061, 83.0219507360209, 87.3630579980469, 91.9118707390479, None, 110.836914670029, None, None, None, None, None, None, 96.055312666038, None, 88.6745518080173, None, 99.835426882018, None, None]"
CCN(CC(C)=O)C(N)=O,"[81.7104569259791, 87.2908944629794, 80.8695948660333, 74.8486460110394, 86.1494555920434, None, 90.5369985200235, 98.3306603000361, None, 99.0497856140397, None, None, 89.9502776050424, None, 80.1291342460122, None, 94.1991410440516, None, None, 107.764003097011, None]"
CC(=O)CNC[C@H](C)O,"[85.6261130860092, None, 77.5519547829914, 78.2058191610171, 87.614689107018, None, None, None, 95.0876937880198, None, None, 73.2767359660131, None, 94.9872923480236, 91.2228658570397, None, None, 101.410474472036, None, None, 107.358004774037]"
CC1(C)O[C@@H]1CCCO,"[93.9073493590036, None, None, None, None, 88.3877801949923, 88.5936031470077, 97.6924836470066, None, None, None, None, None, None, None, None, 96.0283297789991, None, 98.2842246340107, None, 92.7125722230239, None, 104.884991805003]"
CN1CCC(N)(CO)CC1,"[81.6822190210148, None, None, None, 89.176559008034, 82.089472362021, 98.2290038420074, None, None, None, 91.836569659024, None, None, None, None, None, None, 99.7689109280075, None, 92.3442244400265, None, None, None, None, None, None]"
COC(=O)C[C@H](C)CO,"[97.8305356270147, 101.888636330006, None, 95.4434913909776, None, None, None, 97.4766205509808, 98.4141189970038, None, None, 92.956673224014, None, None, 102.233138771028, None, None, None, None, 104.832281049029]"
CC(=O)C(=O)CC(=O)O,"[None, None, None, None, None, 85.5464194429964, None, 111.837164016, 93.8477360040114, None, None, 94.7387987840446, None, 113.14928533504]"
C[C@H](O)C(=O)CO,"[None, None, None, None, 84.3648199960191, 90.071386842022, 101.158215854031, None, None, None, 106.884862988019, 78.3978369150316, None, 105.745306644007]"
COc1ccc(N)nc1N,"[51.0585248030001, 101.635750203003, None, None, None, 105.919126636996, None, None, 108.845828612991, None, 95.9498911540188, None, None, 110.331142415986, 113.318085256006, 90.5213107950275, None, 92.6015031300189, None]"
CNC[C@H](C)N(C)C,"[82.3040804399785, 82.0800597269734, None, None, None, 77.1647817299702, None, 91.4744969660108, None, None, 92.8368190049955, 87.3147398049906, None, None, 99.5750106469977, None, None, 90.1962611329921, None, None, None, None, None]"
CCNCCN1CCCC1,"[82.3561636870254, 82.1999139459918, 81.9520478910469, None, 77.3423667770212, None, None, None, None, None, 100.340571627062, None, None, 90.2991726090176, None, 92.7395551099914, 87.0336157730226, None, 90.6235947620189, None, 89.5492993540203, None, 95.7792087060217, None, None, None, None, None]"
CN[C@H](C)CN(C)C,"[81.8535289779746, None, None, None, 78.5565966920232, 77.2595355890163, None, 90.3424707300153, None, None, 93.5377465580094, None, 97.7451944030162, None, None, 92.5362421940054, None, 91.149447304011, None, None, None, None, None]"
CCOC(=O)C(=O)C(O)O,"[90.5326059570703, None, None, None, None, None, 80.5420351679685, 76.9307208730261, None, 101.69787359406, None, None, 95.9511461721583, None, 71.9062563100132, None, None]"
CC[C@H](C)C(=O)N(C)C,"[89.4413678060075, None, None, None, None, 90.7986697730049, 89.3535165460153, None, 100.144161310023, None, None, 96.8058134299267, None, None, 99.8994328000347, None, None, 91.0013551800282, None, None, None, None, None]"
C[C@H](O)[C@H](C(=O)O)N(C)C,"[None, None, None, None, None, 107.380595098052, None, 79.3579256850332, None, 98.1166797310413, None, None, None, 100.822498538987, None, None, 94.2091811879906, None, None, None, None, None]"
Cc1[nH]cnc1CCC#N,"[113.206388654039, None, None, None, None, 111.046502676034, None, None, None, None, 88.8778647240747, None, None, 92.6479387960444, 115.273403300028, 89.6741736450261, None, 93.4423651900005, None]"
CC[C@@H]1C[C@@]1(N)C(=O)OC,"[86.8974463200454, None, None, None, None, None, None, 100.196244556999, None, None, 100.602242880044, None, None, 95.5438928310094, None, None, 108.286090584977, None, 94.9477592810164, None, 98.2020209550399, None, None]"
C[C@@H]1CC[C@H](O)[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.7507131670178, None, None, None, 95.7195953509939, None, 96.9833984770133, None, None, None, None, 98.9412265569927, None]"
CC(C)OC1=CC(=O)CC1,"[88.7109473299968, None, 71.9006087290275, 110.28533425903, None, None, None, None, None, None, None, None, None, 95.8476071870274, None, None, None, None, 93.1474359600317, None, 88.3971928300399, None]"
COCC(COC)C(C)C,"[None, None, None, None, None, None, 84.8065863319025, 86.3245306029581, None, None, None, None, None, None, 96.1004933139953, None, None, None, None, None, 94.7381712750105, None, None, None, None, None, None]"
C[C@H](N)CCN1CCCC1,"[None, None, None, None, 77.5845852509804, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/N=C(\N)NN,"[78.2202518680163, 83.8038269500087, None, None, 78.1474608240217, None, 100.654326127055, None, None, None, None, None, None, None, None, None]"
CCO[C@@H]1C=C(C)C(=O)N1,"[87.4716170550225, 85.0042516669742, None, None, None, 111.185182165005, None, None, None, None, 101.565469195037, None, None, 93.3356886600201, None, None, 113.510730518912, 88.1223438879134, None, None, 107.820478907011]"
COCc1ncn(C)n1,"[84.7927811340087, 74.7181241390122, 104.246815151974, None, None, None, 96.0207996709825, None, None, 96.0741379360261, None, None, 85.7597725030285, None, 116.640117902002, 94.655967596004, None, None]"
Cn1cnnc1C=O,"[97.2933879229798, None, None, None, None, None, None, None, 95.3794854730321, None, None, None, 94.574391425996]"
COCc1nncn1C,"[86.1243552319997, 75.6556225849995, None, None, None, None, None, 90.7666668139787, None, 96.7380424579907, None, None, 86.318883022008, None, 117.179775641994, 94.7676641980431, None, None]"
C=C(C=O)NC(C)=O,"[None, 99.6810596680153, None, None, None, None, None, None, None, None, 101.771919656016, 96.932570247999, None, None]"
C#C[C@H](CC=C)N(C)C,"[None, None, None, 99.6879622670336, None, None, 82.2074440540085, None, 130.870139495029, None, 86.4638376010344, None, 106.478864665045, 109.576876598035, None, 92.7050421150429, None, None, None, None, None]"
NC(=O)C1(N)CNC1,"[105.663730474035, None, 85.9153947349923, 87.9711142190099, None, None, None, None, None, None, 101.368431369035, None, None, None, None, None, None]"
NC1(C(=O)O)CNC1,"[81.2467277750442, 87.593981309999, None, 109.822860126021, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1(C(=O)O)COC1,"[83.3137424210333, 88.6544715200324, None, 111.22785277704, None, None, None, None, 98.9700919710625, None, None, None, None, None, None]"
CCOC1(C)CCCCC1,"[85.9517902570074, 85.5734023299997, 85.0287245179837, 85.2778455909968, None, None, None, None, None, None, 101.234144443054, None, None, 92.4402333170337, None, 100.01050189304, None, None, None, None, None, None, 97.39441687201, None, None, None, None, None]"
NOCCCc1ccco1,"[56.7757593020474, 56.9006335930175, None, 74.4746506470205, 109.765756807022, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCc1cc(CO)no1,"[75.7723392590258, 103.621188679019, None, None, 104.571237305011, 86.3998316830176, None, None, None, 99.4620590270332, None, 78.709708888029, None, 121.468799657009, 81.6376658820202, None, 103.983261372033]"
CC[C@H](C)CC[C@H](C)C#N,"[88.4542961490027, None, None, None, 89.6434257039967, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCCCC#N,"[87.3674505610002, None, 84.9345981680073, 88.0100197770187, 88.8377041480335, 83.1148220680004, None, None, None, None, None, 95.0192953070141, None, None, None, 96.1676367770041, None, 96.6752915580065, None, 98.5647211570159, None, None, None]"
C=CCCn1cncn1,"[None, 100.659346199007, 70.7604248760169, 99.3961705819855, None, None, None, None, None, 108.949367598014, None, 105.403314239014, 85.718356909026, None, 92.8311714240098, None, 116.817075440018, 115.584020255028]"
C#CCCC(=O)N(C)N,"[None, 125.056896118975, None, 87.2839918639969, None, None, 65.0708007730069, None, 131.554751814013, 89.0190542490036, None, 94.4018264510036, None, None, None, None, 81.2435902300164, None]"
C#CCOC(=O)N(C)N,"[None, 120.206251548987, 76.8711075179983, 98.1530752529851, None, 83.0658763659813, None, None, 132.027893599996, None, None, 93.6613658310183, None, None, None, None]"
C=CCOC(=O)N(C)N,"[None, 97.9114842879887, 76.1933977980328, 97.7840999610249, None, 82.0116612460034, None, 74.9264571270213, 109.927654129006, None, 107.401930404033, 81.6175855939996, None, None, None, None, 81.7932881140197, None]"
N=C/C=C/C=C/C=N,"[None, None, None, 118.102841380982, None, None, None, 90.6248497800157, 95.8620398940266, 111.261738263026, 108.670753602004, None, None, None, None]"
C=CC[C@H](O)C=O,"[None, 100.675661433037, None, None, None, None, 109.348463322041, None, 106.584286177029, 85.6273681040418, None, None, 106.522790295041, 90.9850399460338]"
CC/C(=N\OC)C(C)=O,"[77.061870254016, 98.8671804950013, None, 54.7376100700211, 62.6065729299863, 92.3316742599868, None, None, 100.576515011002, None, None, 86.3709662690192, None, 97.0348542150261, None, None, 94.6440449250341, None, None]"
CN1CCCCN(C)C1,"[79.3077249650173, None, None, None, None, None, None, None, None, 88.958813385013, None, None, 89.6904888790206, None, 95.9787565680173, None, None, None, None, None, None, None, None, 87.1591175730268, None]"
CN1CCCCN(C=O)C1,"[78.7573995720156, None, None, None, None, None, 97.4904257490173, None, None, None, 91.7185979670009, None, None, 88.1857222970388, None, 97.9754902060054, None, 97.4257923220378, None, 90.7101910039786, None, 92.4069753400107, 86.8848961400057, None]"
CCn1cc(C)cn1,"[84.1301316299696, 95.4610616429689, None, None, 109.772659406005, None, None, None, 101.150685746015, None, None, 90.8413403850042, None, 117.839287601006, 90.4133792469433, None, None, 115.082013055012]"
Cc1cc(C(C)(C)O)on1,"[109.542991112014, None, None, None, None, None, None, None, None, None, 92.8694494730558, None, None, None, None, None, None, None, None, None, None]"
C=CCC#C[C@H](C)CC,"[None, 87.7477210150388, 109.239904264994, None, None, None, None, 91.3646828910383, None, None, 106.193348070017, 76.7286629750369, None, None, 101.704148684008, None, None, None, None, 100.207539719006, None, None]"
CCc1c[nH]cc1C=O,"[80.6606343690258, 108.899166877963, None, None, None, None, 108.370176790979, None, None, 101.069737085005, None, None, 88.8621769990073, None, 118.420360935001, 96.8447189880068, 118.129196759023, 89.825403314001]"
O=C(CC1CC1)OCCO,"[None, None, 93.4034596319917, None, None, 101.348351080979, 95.8689424930092, 87.5851961840211, 97.3316659720258, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC1(C(=O)O)CC1,"[87.1409198120371, None, 105.494303043999, None, 112.681163621009, None, None, None, 102.135247367026, None, 91.8127243170129, None, 113.331262945009, None, None, None, None]"
C[C@@H]1CNC(C)(C)CN1,"[None, None, None, None, 81.691631655991, None, None, None, None, 100.718332045036, None, None, None, 90.5627263890299, None, 94.7889995040249, None, None, None, None, None, None, 92.1948772980468, None, 93.5841822240348]"
C[C@H](O)CNC(C)(C)CO,"[None, None, None, 85.033744589971, 83.9638417450327, 80.8363368890102, None, 80.6512217340139, 97.0373642509841, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1c[nH]c(=O)cn1,"[78.7134739420551, 103.175029779933, None, None, None, None, None, None, None, 100.782337963017, None, None, 86.4701126910185, None, 111.420498040053, 92.3354393140486, 105.974347429035]"
CCCOCOCC,"[90.1184500170458, 85.9837932159979, 85.484923561009, 89.8040680080192, 89.0071315779981, 85.3951897739859, 87.9133833909059, 99.9640662270499, None, None, 97.9911779309301, None, 93.9211545570401, None, 95.6524518880207, None, 94.0610890640435, None, 101.190218813022, None, None]"
CC[C@H]1CCC(=O)OC1,"[89.6904888790206, None, None, None, None, None, None, None, None, 99.029705326019, None, None, 96.4537808810307, None, None, 95.4359612830322, None, 89.7237468560079, None, 93.7605122530176, None]"
CCCC(CO)=C1CC1,"[None, 75.5301207849953, None, 93.5051160899847, 82.5764193460043, None, None, None, None, 99.5555578680112, None, None, 97.1678861230113, None, 85.8156208039945, None, 81.5780525270281, None, 102.762128858012, 97.1352556550223, None, None, None]"
CCC(CO)=C1CC1,"[76.854164775041, None, 93.152456032019, 82.3636937950063, None, None, None, None, None, None, None, 85.3431065270104, None, 81.3653269760301, None, 102.725733336033, 96.7261197870208, None, None, None]"
CC(C)C(CO)=C1CC1,"[75.0720392150104, None, None, 92.6517038499992, 82.1415556089965, None, None, None, None, None, None, None, 83.1894956390259, None, None, None, 81.2379426490307, None, 102.491672479017, 96.4945689660347, None, None, None]"
N[C@H](C(=O)O)C1(N)CC1,"[None, None, None, 114.159574825022, None, 98.5540535040428, None, None, None, 101.409846963038, None, None, None, 99.7074150460201, None, None, None, None, None]"
CC[C@@]1(CO)CCC1=O,"[87.7947841899913, None, None, 93.8866415620202, None, None, None, None, None, 98.86718049493, None, None, 95.1899777550469, None, 93.2428173280406, None, 103.676409471023, 100.31735379405, None, 91.4519066420321, None]"
CC(C)CC(CO)=C1CC1,"[88.0100197770543, None, 74.219254484059, None, 93.4536603520433, 82.2005414550259, None, None, None, None, None, None, None, 95.091458842046, None, None, None, 86.2969202070634, None, 81.1482088620076, None, 102.688082796057, 96.2579980730613, None, None, None]"
CNNC(=O)C(N)=O,"[68.5151976740141, None, 88.5747778769482, None, 88.3846426500002, 110.380715627003, None, 95.8319194619956, None, None, 84.255005921011, 84.333444546027, 121.599321528965, None]"
CN(N)C(=O)C(N)=O,"[66.9815656779625, None, 82.2626648459761, None, 81.5378919510224, 104.673521272002, None, 91.6420418690158, None, None, 89.3516340189844, None, 117.96478940101, None]"
CCNC(=O)[C@H](C)C(C)=O,"[83.1882406209934, 99.5693630659763, 99.3961705820212, None, None, None, None, 85.5056313579924, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN=C=C(C)C(C)=O,"[83.9600766909709, 54.0222498099724, None, None, 94.663497703985, None, 85.6813338779768, None, 101.817727813007, None, None, 89.650328303015, None, 91.8779852530265, None, None, None, None, None]"
OCCC1=NCCCC1,"[95.2194706780081, 77.4484157979318, 91.7556209979787, None, None, None, None, None, None, None, 88.4963392520036, None, 86.1350228850085, None, 83.694640383999, None, 97.4126146329998, None, 97.3504912420139, None, 83.4856798869915, None]"
CC/C=C/C1=NCCC1,"[None, 99.736907969017, None, 113.469314925017, None, None, None, None, None, 100.477996098036, None, None, 79.543668349028, None, 105.993172699023, 109.940831818044, 78.9870678660421, None, 95.6919849550279, None, 88.722870001038, None]"
C[C@H](O)CC1=NCCC1,"[None, None, None, 99.6032485520334, None, None, None, None, None, 97.0837999170452, None, None, None, 103.668879363042, 86.0101485940384, None, 84.9666011270335, None, 95.6530793970191, None, 83.5139177920272, None]"
CC1(C)NN1CCN,"[94.2782071779947, None, None, None, 70.3261886479718, 78.0771798159851, 87.5488006620417, None, None, None, None, None, None, None, 82.0066411740161, 93.1505735050238, None, 90.2113213490254, None, 102.219961082026, None]"
CCC[C@@]1(CO)CCC1=O,"[87.929071115902, 86.0264638279615, None, None, 93.8326757880138, None, None, None, None, None, 100.271545636987, None, None, 95.6932399729891, None, 95.8331744800281, None, 93.2472098910295, None, 103.567850414011, 100.327393937989, None, 91.4142561019845, None]"
CC(C)[C@H](O)CC1CC1,"[88.2359230169833, None, None, None, None, 97.4157521779918, None, None, None, None, None, None, 95.0958514049992, None, None, None, None, 104.059189961019, 95.4987121830165, None, 104.407457455996, None, None, None, None]"
CC[C@@H]1C[C@H](C)OO1,"[90.7101910039786, None, None, None, None, None, None, None, 100.438463031029, None, None, 97.9974530210213, None, None, 98.6525724170081, None, None, 101.212809137036, None, None]"
C[C@H](O)CCC(=O)C1CC1,"[None, None, None, 84.9684836540288, 84.529227354032, None, 95.6436667620072, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCc1c[nH]cc1C,"[89.1125530900173, 86.9802775079789, 76.8045915639878, None, None, None, None, None, 108.647535768992, None, 99.9791264430475, None, None, 96.9978311840126, None, 97.9052091980045, None, 87.0442834260314, None, 117.701863130032, 93.524568869007, 117.787831863029, 89.3886570500336, None, None]"
CC(C)C/C(N)=N/O,"[87.8782428869947, None, None, 103.010622422027, None, None, 68.5459456150078, None, None, None, 95.4767493680363, None, None, None, 90.2897599740414, None, 89.0893352570402, None, 85.9204148070509]"
Cc1ccoc1CCO,"[109.923889075051, None, None, None, None, 111.715427270022, 72.2356985350019, 96.7932632500297, None, 90.0274612119902, None, None, 118.135471849043, 117.718178364026, 84.9201654610081, None, 93.7611397620161, None, 103.501334460037]"
C#CCNC(=O)OC,"[None, 115.95236803799, 84.7965461879992, 103.434818506026, None, 101.261754838948, None, None, None, None, None, None, None, None]"
COC1=CCCNC1=O,"[65.1166089299983, 101.192728849015, None, None, None, None, None, None, None, 96.7913807230344, None, None, 110.71706045101, 78.7517519910655, None, 89.9258047540328, None, 107.451503615015]"
Cc1ccoc1CC(=O)O,"[110.192462926979, None, None, None, None, 105.248319516013, 77.8813970080158, None, None, None, 90.1868484980158, None, None, 118.07774102101, 117.610246816049, 80.0224577160319, None, None]"
CC(C)OCC#CCO,"[85.776087737023, None, 85.8859018119954, None, 117.831129983991, None, None, 81.0289821519875, None, None, None, 93.3890269250281, None, None, None, 79.832949998011, None, 81.8541564870087, None, None]"
C/C=C(/C=O)CO,"[102.939713904956, None, 99.4137408340125, None, 100.792378106992, None, 83.96886181702, None, None, 105.85700324601, None, None, None, 108.800647964998]"
Cc1ccc2ccnn2c1,"[105.655572856984, None, None, None, None, None, None, None, None, None, None, 89.6528383390443, None, None, 111.711662216032, 112.756464701033, 119.697969259022, 115.267128210044, 116.052141969024]"
Cc1ccn2cncc2c1,"[104.328391321982, None, None, None, None, None, None, None, None, None, None, 86.6640129720284, None, None, 113.469942434015, 113.911081261043, 116.37468159503, 115.801138369015, 112.930912203021]"
Cc1oncc1CN,"[None, None, None, None, None, 102.468454646005, None, None, 89.0485471720005, None, None, 114.416853515015, 82.3844015919897, None, 99.2317632240083, None]"
Cc1nocc1CN,"[None, None, None, None, None, None, 76.3214096340307, None, 92.6052681840451, None, None, 115.80553093204, 80.6681644770425, None, 99.2844739800179, None]"
CN/C(N=O)=C(/NC)NO,"[None, None, 64.452704407998, None, None, None, 54.2581931940544, 74.8411159030227, 24.9955659970277, None, None, None, None, 72.0298755829151, None, None, None, 62.6046904030267, 68.443661648052]"
COC(=O)C(=O)N(C)OC,"[None, 98.1712730140462, None, 83.0094005560169, None, 75.6292672070303, 77.8600617020339, 62.5042889629948, 58.2962136089896, 98.7994095230298, None, None, 93.2340322020271, None, None, 98.1449176360414, None, None]"
CONC(=O)C(=O)OC,"[61.2969616469755, 67.0148236549855, 79.6748177299822, None, 84.4633389089844, None, 101.087307336996, None, 98.5709962470001, None, None, 91.2962844100327, 98.4065888889871, None, None]"
CN(C)C[C@H](O)CON,"[None, None, None, None, None, None, 57.609718762975, 58.3263340410206, 92.5801678240015, None, None, None, None, None, 94.0096333259951, None, None, 105.655572857019, 95.7377931120192, None, 83.2478539760212, None]"
CCC[C@H](C=O)C(C)=O,"[88.3413445290025, 87.5042475229758, None, None, None, None, 84.5461700969536, None, 99.1175565860112, None, None, None, None, 96.4374656470006, None, None, 87.4741270910162, 94.1803157739922, None, None]"
Cc1cc(N)c(=O)[nH]c1C,"[None, None, None, 111.646401280018, None, None, None, None, None, None, 87.3178773500183, None, None, None, 85.8815092490065, None, 82.1917563290124, None, None, None]"
CC(=O)C1(C=O)CC1,"[84.40686309902, None, 88.8132312969526, None, None, None, None, None, 95.8802376550163, None, None, 88.3695824340026, None, None, None, None]"
C=CCOCCCCCO,"[None, 95.5489129030324, 69.9791761708849, 85.9743805809504, 86.2994302429858, 87.8361997839581, 88.0476703169949, 86.1193351600124, 95.2966542849916, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@]1(C=O)C=C[C@H](O)CC1,"[None, None, None, None, None, None, None, None, None, None, 100.898427128009, None, None, 86.6144397610465, 107.24379813604, 108.339428850021, None, 104.281328147029, 96.6018730049778, None, 96.2159549700248, None]"
CC/C(N)=N\C,"[None, 87.2576364859921, 96.3326716440155, None, 77.9554430700071, None, None, None, None, None, 97.8048077580083, None, None, None, None]"
CN1N=NN(C)C1=C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, 91.0151603780291, None, None, None, None, None, 92.1496966500539, None, None, None]"
CCCN(C)CCOC,"[88.7454603250167, 79.8310674709801, 78.2064466700155, 77.0963832490359, 78.0853374330359, 77.0530851280025, 83.8101020399572, 83.8358299089992, 100.604125407039, None, None, 96.5893228250452, None, 91.6903600620365, None, 91.9294409910393, None, None, 89.4972161070448, None, 92.3894050880551, None, 95.2470810740454, None, None]"
C[C@H](CO)OCCCO,"[None, None, 96.7531026740241, None, 87.8393373290215, 88.0018621600036, None, 96.9551605720133, 102.353620499009, None, None, None, 93.7278817850287, None, 103.84709191902, 94.3616658750337, None, 98.4567896090387, None, 92.0706305160395, None, 104.438205397025]"
O/C=C/C=C(/O)C(O)O,"[111.155689241973, None, None, None, 112.532443987993, 98.6789277949772, None, None, 70.2069619380232, 105.883358624015, 99.3949155639887, None, 69.328449337994, 81.7148494890037, None, None]"
O/N=C/C1=CCCNC1,"[63.8320980069241, None, 116.09355756299, None, None, None, None, None, None, 82.0248389350058, None, None, None, None, None, None, 97.7960226319948, None, None]"
CN1CCC=C(/C=N/O)C1,"[85.0368821349631, None, None, None, None, 116.056534531905, None, 63.884808763005, None, None, 91.7047927690001, None, None, 90.6913657340261, None, 79.0586038920398, None, 109.051024056043, 104.829771013, 82.023583917009, 77.9096349130158, None]"
CO/N=C/C1=CCCNC1,"[64.1878956099888, 54.5694376579463, None, 116.133718138996, None, None, None, None, None, None, 96.344594315021, None, None, 104.759490005035, 108.639378152012, 78.0338816950231, None, 90.5884542580363, None, 93.958177588018, 77.1221111180066, None]"
CCN(CC)/C(C)=N/O,"[78.9883228840033, 70.0965203539453, None, None, 91.9997219990045, 96.3489868780456, None, 62.1271560540196, 100.389517329046, None, None, 88.8471167830454, None, None, None, None, None, None, 92.090083295026, None, None, 81.1030282140503]"
O=C1OCC=C1CCO,"[None, None, None, None, None, 113.065826638001, 77.0003743720286, 97.2136942800026, None, 78.4103870950356, None, 115.047500060027, 87.7125805110205, None, 92.0524327550141, None, None]"
CC(=O)C(=NN)C(C)=O,"[None, None, None, None, 75.7880269840219, None, None, None, 95.3543851130242, None, None, 94.7996671570336, None, None, None, None]"
C=C/C=C/N(C)C,"[None, 116.523401228011, None, None, 65.2515233649787, None, 110.306042056013, None, None, 108.975722976019, 105.435317198005, None, None, None, None, None, None]"
CC(=O)CCC1(O)CC1,"[86.468857672986, None, 85.3769920129605, 83.9312112770081, 96.0634702830174, 105.53007105698, None, None, None, 95.3499925499996, None, None, 90.606652019026, None, 97.6065149140096, None, 91.8171168800018, None, None, None, None]"
CCCC[C@](C)(C=O)OC,"[89.3478689650295, 86.0647418770076, 87.4866772710202, None, None, None, None, None, 83.2641692099801, 100.189969467015, None, None, 97.0474043950301, None, 95.7672860350518, None, 96.0277022700364, None, 99.6948648660518, None, None, 87.3530178540366, 94.1426652340159, None, None]"
CC(C)CCC(=O)NN,"[87.3768631960121, None, 86.0998823810615, None, 89.0334869560385, None, 81.7361847950569, None, None, None, None, 95.0594558830554, None, None, None, 98.0244359080602, None, 91.42053119204, None, 80.4510463630556, 84.285126353042, None]"
CN=C=NN,"[53.9958944320033, None, None, None, 91.2084331500048, None, None, 85.2351749789975, None]"
C=C/C(=C\C(C)=O)OC,"[None, 111.753077809998, None, 97.8412032800234, None, None, 100.226992498028, 70.7422271150272, 110.30353202002, None, None, 108.792490348018, 94.9584269340251, None, None, 97.5268212710324, None, None]"
COCCC(=O)CC(C)=O,"[85.4453904940732, 84.9942115231065, 80.225770632125, 85.2602753390768, None, 77.8393539050862, 76.7518808081209, 85.2364299971014, None, 95.7271254591175, None, None, 93.6143026561014, None, 90.6392824870863, None, 90.1504529761077, None, 95.4259211391289, None, None]"
CN1C=CCC(C(=O)O)=C1,"[68.5333954350395, None, None, None, None, 113.946221765026, None, 109.250571918003, None, None, None, None, None, 111.866656939033, 111.375317392025, 71.8937061300092, None, 107.082528323019, 111.011362171981]"
CCCC/N=C(\N)NO,"[89.2035418950015, None, 77.2789883680029, 84.2399457049777, None, 102.903318383048, 76.1940253070313, 56.9514618219962, 99.9301807410284, None, None, 97.1164303850342, None, 98.608646787012, None, 86.1067849800441, None, 100.80932085002, None, 79.9791595950342, None]"
C[C@@H]1C[C@]1(C)O,"[None, None, None, None, None, None, 96.5679875190277, None, None, None, 107.257603334041, None, 98.1329949650358, None, None, None]"
CC[C@@H]1C[C@]1(C)O,"[85.9172772620232, None, None, None, None, None, None, 100.354376825028, None, None, 94.6478099790246, None, None, 107.078763269029, None, 98.1555852890144, None, None, 89.6089127090125]"
CCCC/N=C(\C)C(C)=O,"[89.3641841989883, None, 72.168555071993, 75.2163662849671, None, 87.7558786319826, 81.4538057449851, 89.1389084679864, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C1(C(C)=O)C=C1,"[84.4664764540121, None, None, None, None, None, None, None, None, 95.0908313330475, None, None, None, None, None, 110.691332582039, None]"
CCN[C@H](CO)C(C)C,"[82.1666559690044, 82.4697428159883, None, None, 96.0546851570039, None, 86.8949362839804, None, 100.408342599034, None, None, None, None, 93.8885240890155, None, 90.4102417020225, None, 103.087178520048, 93.6839561550326, None, None, None, None, None, None]"
CC[C@H](C)n1ncnn1,"[None, None, None, None, None, None, None, None, None, 101.303170433022, None, None, 98.3538781330489, None, None, 102.069986431048, None, None, 119.236122635046]"
COCCC1=CCC1,"[84.5712704569972, 85.885274302997, 71.874253350987, 103.459918865963, None, None, None, None, 95.2916342130043, None, None, 93.7887501580177, None, 84.9772687800066, None, 110.021780479018, 90.7490965620231, None, 91.382253142994, None]"
CC(=O)[C@H](C)C(=O)C=O,"[86.3904190479701, None, None, None, None, None, 73.2880311280202, None, 95.1742900300152, None, None, None, 100.680681505024, None, None, 86.8365779470207]"
O=C[C@H]1OC[C@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, 90.8582831280328, None, 93.8301657520201, None, None, None, None, None]"
COC1(C2CC2)N=N1,"[None, None, 108.376451880963, None, None, None, None, None, None, 96.6991369000176, None, None, 102.290869598989, None, None, None, None]"
C=C(C)C(=O)C(=O)O,"[None, None, None, None, 79.3434929779983, None, 103.695234741011, 106.907453312033, None, 88.1819572430126, None, None, None]"
COC(=O)C(C)(C)N(C)C,"[None, 96.9237851220212, None, 84.5085195569773, 68.4543293009894, None, 65.664424287042, 77.7031844520376, None, 98.1216998030287, None, None, None, None, None, None, None, None, 90.2232440200309, None, None, None, None, None]"
CO/C=C(\C#N)C(C)=O,"[72.3894382400417, 107.864404537007, None, None, None, 97.5048584559809, 89.9540426589972, None, None, None, None, 109.657197750011, 94.8749682370218, None, None]"
CCC[C@@H]1CO[C@H](C)O1,"[89.5041187060274, 89.0341144650013, None, None, None, None, None, None, None, 100.211304773032, None, None, 97.2883678510281, None, 98.7297560240273, None, None, 93.8489910220439, None, None, 102.804799470012, None, None]"
CC(C)N1C[C@@H]1CO,"[86.1475730650481, None, 82.0618619660193, None, None, None, 95.9580487709982, None, None, None, None, 92.5274570680275, None, None, None, 105.189333670019, None, None, 90.9963351080409, None, 105.654317839023]"
COC[C@H](C)O[C@H](C)O,"[85.1667764979919, 88.3149891509977, None, None, None, None, None, None, 96.3747147470163, None, None, 94.5994917860039, None, None, 101.430554760021, None, None, None, 102.708163084006, None, None, 106.486394772991]"
C=CCC[C@H](C)CC(C)=O,"[None, None, 74.4125272559634, None, None, None, 83.6463221909783, 83.9958447040233, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1[C@@H]2C(=O)OC[C@H]12,"[87.1986506399626, None, None, None, None, None, None, None, None, None, 100.264643037969, None, None, 96.4042076700132, None, None, None, 94.42755432001, None, None]"
O=CN1CCC(O)CC1,"[None, 97.3241358640091, None, None, None, 98.9042035259792, None, None, None, 92.8964323599877, None, None, None, None, 92.1923672620175, 103.847719427982, None, None, None, None]"
COC1CCN(C=O)CC1,"[84.7833684989611, 88.4141355729971, None, None, None, 97.4226547770101, None, None, None, None, 94.0328511590434, None, None, 94.4049639959957, None, None, None, None, 92.5192994510125, None, None, None, None]"
C[C@@H]1CCO[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, 110.687567528013, None, 101.030204018033, None, None, None, 97.1045077139929, None, None, None, None, None]"
CN1CCNC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 92.7370450740334, None, None, 92.8324264420066, None, 94.8875184170258, None, 95.4397263370227, 91.1965104790349, None, None, 91.8371971680225, None, None]"
C#CCONC(C)=O,"[None, 120.54636142702, 48.9513495810054, 63.5377962859894, 78.5716569079852, 91.7142054039763, None, 133.110346625009, 85.9649679460098, None, 88.5603451700203, 98.0269459440182, None, None]"
C/C(N=O)=C1/C=NC=CN1,"[None, 64.790304249966, None, None, None, None, None, None, None, None, 85.1366560659966, None, None, None, 111.532194641985, None, None]"
C[C@H](O)C#CCN(C)C,"[None, None, None, None, 114.854227288052, None, 80.9292082210254, None, None, None, None, None, None, 77.670553984013, None, 91.9112432300139, None, None, None, None, None]"
COC[C@@H]1CNCCO1,"[None, 86.6207148510307, None, None, None, None, None, None, None, 95.5395002680205, None, None, 94.9904298930513, None, None, 91.6809474270246, None, 95.2144506060208, 91.5033623800449, None, 95.9831491310418, None]"
CN1CCNCCNCC1,"[71.5655189231244, None, None, None, None, None, None, None, None, None, 83.9067384261055, None, None, 86.2875075721229, None, 82.505510829112, None, 87.9240510441287, 82.6510929171011, None, None, None, None, None, None, None, None]"
COCCC1(O)CCC1,"[85.5119064479766, 85.9097471540065, 88.2378055439429, 88.8515093459629, 100.129728602988, None, None, None, None, 96.0295847969959, None, None, 92.7941483930319, None, 99.3867579470093, None, 104.72874206397, None, None, 97.8888939640101, None, None, None]"
CC(C)=C[C@H](C)CCCO,"[96.894919707987, None, None, None, None, None, 89.0705099869807, None, 94.929561519991, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)c1cc1=O,"[91.1368971239714, None, None, None, None, None, None, None, 99.9490060110166, None, None, 97.452147700007, None, None, 104.612652899013, 96.7035294630065]"
CN(O)C1CCCCC1,"[66.77511521702, 63.030141504987, 66.6445933449928, None, None, None, None, None, None, 94.7908820309844, None, None, 70.6430806929922, 93.1455534330008, None, None, None, None, 97.9886678950078, None, None, None, None, None]"
CC(C)[C@H]1CN=CN1,"[None, None, None, None, None, None, None, None, None, None, None, 95.3211271360011, None, None, None, None, 83.9770194339994, None, 108.924894747005, 89.8021854809883]"
CC(=O)[C@H](O)[C@H](N)C(=O)O,"[89.9910656899394, None, None, None, None, None, None, None, 111.408575369012, 96.0822955529699, None, None, None, 112.58766477996, None, 100.604125406968, None, None]"
CCOC[C@@H]1CCC(N)=N1,"[87.2996795890286, 86.4726227270122, 87.0819339660076, None, None, None, None, 108.959407742025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CON(C=O)C(=O)C(C)C,"[66.3038559579614, None, 81.6426859539719, None, 78.8232880169562, None, 88.1593669189983, 80.8156290919912, None, 98.4611821720276, None, None, 95.9097305779775, 90.0839370219903, None, None, None, None, None, None]"
CCCOCC[C@H](O)CO,"[90.3569034369788, 86.6106747069847, 89.2317797999659, 88.667021699965, 89.5486718449863, None, None, None, 98.5810363909747, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN1CCO[C@H](O)C1,"[None, 86.5234509559909, None, None, None, None, None, None, None, 99.6095236420176, None, None, 91.7167154400413, None, 92.9121200850194, None, 94.8122173370376, None, None, None, 93.4982134910378, None]"
CO[C@@H]1CN(C)CCO1,"[None, None, None, None, None, None, None, None, None, 96.3979325799934, None, None, None, 91.1218369080094, None, 92.2256252390049, None, None, 92.0091346340164, None, 95.7465782379971, None]"
C=CCCC(C)(C)CN,"[None, 98.7416786950328, 73.727287428017, 85.840093655004, 86.87924855902, None, 78.1687961300392, 86.940116932009, 109.477102667037, None, 105.827510323013, 83.5183103550161, None, 96.4813912770323, None, None, None, None, None, None, None, 91.4186486650448, None, 97.8920315090378, None]"
C[C@@H]1CCC(C)(C)CN1,"[None, None, None, None, 87.8562800720144, None, None, None, None, 100.782965472016, None, None, None, 98.2290038420431, None, 97.6002398240254, None, None, None, None, None, None, None, 91.1243469440387, None, 94.6045118580269]"
NC1(CO)COCOC1,"[93.998965673022, None, 99.1859550669812, None, None, None, None, None, None, 102.161602744995, None, 92.0298424309998, None, None, None, None, 95.0287079419904, None, None, None]"
CC(C)C/C=N/N,"[88.2704360120032, None, None, None, None, 64.1439699799927, None, None, None, 95.6129188210135, None, None, None, None, None, 99.8266417560045, 89.1338883960347, None]"
CCN(O)CC(=O)O,"[88.3206367320192, 70.6863788139542, 60.794326937996, 61.5956559310061, 87.4245538799987, None, 109.480240211994, 101.023301419015, None, None, 95.1416595619906, None, 70.3619566609885, 89.8241482960041, None, None]"
CN(C)[C@H](O)C(=O)O,"[None, None, None, None, None, None, 114.845442162003, None, None, None, None, None, None, None, None, None]"
CC(C)(C)N(O)CC(=O)O,"[86.4638376009987, None, None, 68.6049314610015, 61.4362686450518, 61.0365454120622, 87.1233495600458, None, 110.333024943017, 99.729377861036, None, None, None, None, None, None, None, None, 70.0318869270371, 74.7896601650813, None, None]"
CN[C@H](O)C(=O)O,"[85.791775462019, None, None, None, None, 113.055158984993, None, None, None, None, None, None, None]"
CC1=C(C)N(C)CN1C,"[93.1323757439984, None, None, None, None, None, None, None, None, 80.4623415250271, None, None, None, None, None, 89.4947060710155, None, None, None, None, None, None, None]"
CC(C)OC(=O)C(N)=O,"[88.8082112250366, None, None, 103.611148534973, None, 85.1962694210244, 104.915739746033, None, None, None, None, 97.1214504569858, None, None, None, 118.535195082032, None]"
Cc1nc(CO)co1,"[113.481237595916, None, None, 106.716063067017, 85.0287245179837, None, None, None, 90.3594134730082, None, None, 81.8547839960071, None, None, 119.837276256991]"
Cc1ncc(CN)o1,"[112.914596968919, None, None, None, 105.082657140003, 73.1261338060366, None, None, 89.7155892390285, None, None, 117.019760847006, 78.3626964110134, None, 100.157338999026, None]"
Cc1nc(C)c(CN)o1,"[112.430160021037, None, None, 110.611638938991, None, 104.92075981802, 72.3743780240441, None, None, 89.430072644036, None, None, 90.1291176700189, None, None, 78.3526562670387, None, 100.75284504002, None]"
O[C@@H]1CCCC1(O)O,"[None, None, None, None, None, 102.08504664701, None, None, None, None, 96.2153274610264, None, 95.8438421330012, None, 97.3906518180195, None, None, None]"
C[C@H](N)N1CCNCC1,"[None, None, None, None, None, None, None, None, None, 100.321746357039, None, None, None, 99.6904723030272, None, 93.0357393580284, None, 91.6552195580182, None, 96.4493883180418, None, None, None, None]"
C#CC#CCCCCO,"[None, 162.198526319977, None, None, 74.8417434119855, 90.7698043589708, 86.592476945995, 95.5093798359895, None, 85.5771673839901, None, 97.2049091539891, None, 97.5933372250072, None, 92.6962569889937, None, 103.32814197601]"
CCCN(CC)C(C)=O,"[89.7488472160159, 79.7206258870092, None, 90.3656885629923, 81.3458741970435, 92.0907108040245, 86.0590942960575, None, 99.630858947928, None, None, 97.2733076350304, None, 91.3220122790391, None, 90.6737954820348, None, 100.548277106037, None, None, 97.538743942038, None, None]"
CCCCC(=O)[C@H](C)C#N,"[89.6089127089768, 88.0784182579886, 83.093486761983, 87.4477717130114, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCN1CCOC1=O,"[87.071893822033, 76.2956817650243, 93.6764260469803, None, None, None, None, None, None, 97.523056217042, None, 86.7945348440199, None, 92.9930687460291, None, 89.8605438180193, None, 94.1872183730104, None]"
CC1(C2CC2)N=N1,"[None, None, None, None, None, None, None, None, 94.2662845069535, None, None, 101.48326551596, None, None, None, None]"
COC(C)(C)CCCCO,"[82.1798336580068, 84.6465715369855, 83.588591363017, None, 83.2189885620228, 86.45316994799, 86.8334404019573, 85.6480759010251, 94.881243327006, 94.0711292080181, None, None, None, None, None, None, None, None, 93.4762506760576, None, 92.295278738043, None, 94.7588790720296, None, 93.3695741460416, None, None]"
CCO[C@](C)(CCO)OC,"[86.9489020579868, 83.2045558549522, None, None, None, 85.9781456349765, 93.8552661119924, None, 82.0166813179551, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(C)(C)CCCO,"[83.9456439840073, 87.5098951040329, 84.3491322710587, None, 84.5957433080425, 90.6022594560371, 87.2752067379834, 97.6931111560406, 94.7720567610676, None, None, None, None, None, None, None, None, 97.1911039560596, None, 96.6313659280461, None, 93.403459632063, None, None]"
CC(C)OC(C)(C)CCO,"[86.7807296459834, None, 85.1215958499989, 85.6411733020069, 83.0727789649996, None, 84.2543784120126, 87.7069329300348, 96.5843027529865, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO[C@H](C)CCCCO,"[86.6301274860069, 84.3974504639724, None, None, None, 86.9106240090121, 87.9855469260091, 85.6537234820109, 94.949641807976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCC1=NCCC1,"[89.1476935939642, 88.1305015049641, 88.3055765159858, 78.8032077289713, 99.0924562259676, None, None, None, None, None, 99.6848247220058, None, None, 96.9852810040086, None, 97.2582474189971, None, 96.184579519997, None, 87.2821093370016, None, 85.4541756200153, None, 95.8312919529972, None, 87.6303768320141, None]"
O=C/C=C/C=C/CO,"[None, 98.7874868519885, None, 117.323475202988, None, 98.2497116390265, 73.4216905450038, 89.4733707650337, 111.948860618039, None, 96.0295847970316, 108.656320895005, 70.9160471080164, None, 103.692097196019]"
CN[C@@H]1CN(C)CCO1,"[None, None, None, None, None, None, None, None, None, 93.5427666300323, None, None, 99.108143951035, None, 91.2956569010343, None, 92.1176936910277, None, None, 91.894300487021, None, 95.5689931910174, None]"
CC[C@H](O)/C(C)=N/O,"[89.3441039110034, None, None, None, 98.8765931299776, None, 62.6674413029753, 98.6029992060263, None, None, 96.5924603700016, None, None, 103.385245295009, 88.6921220600087, None, None, None]"
CCN1[C@H](C)CCN1C,"[84.6879871310236, None, None, None, None, None, None, 60.466767239967, None, 100.926665033009, None, None, 93.2221095310215, None, None, 100.294135961001, None, None, 100.046269906021, None, 93.0413869390141, None, 92.3818749800027, None, None]"
CCc1nc(=O)cc(C)o1,"[83.0683864020107, 101.524681109998, None, None, None, None, None, 107.065585579991, None, None, 101.127467913037, None, None, None, None, 115.394512537043, 90.43157700804, None, None]"
CC1NC(=O)C(=O)N1,"[76.7261529390075, None, None, None, None, None, None, None, 102.046141089037, None, None, 81.4186652410024, None, None]"
CC(C)[C@H]1COCN1C,"[87.0781689119815, None, None, None, None, None, None, 75.6543675670026, None, None, None, None, 93.8056929010106, None, None, None, None, 91.8215094429907, None, 90.5696289880125, None, 91.8516298750217, None, None]"
COC1=C(C)CCOC1=O,"[63.8785336730208, 100.99694604101, None, 105.034966456053, None, None, None, None, None, None, 96.9156275050418, None, None, 82.3982067900262, None, None, 80.8921851900119, None, 95.1811926290334, None]"
CC/C(=N\N)C(C)=O,"[75.7340612100154, None, None, 67.5199684000299, 89.6120502540046, None, None, 99.6321139660319, None, None, 85.951162748009, None, 89.2524875970207, None, 94.8065697560162, None, None]"
CC[C@H](C=O)C(C)=O,"[89.6114227450418, None, None, None, None, 85.0023691400502, None, 99.6183087680311, None, None, 96.638896036027, None, None, 87.8864005040454, 94.6515750330151, None, None]"
CC1(C)CC(=O)N1O,"[None, None, None, None, None, None, 71.3283205210099, None, None, None, None, None, None, None, 100.156711490027, None, None]"
CC(=O)C[C@H](C)OO,"[85.8131107679652, None, 84.7262651799983, None, None, None, 46.4802191390022, 94.9640745150109, None, None, 91.096109039003, None, None, 101.45691013799, None, None, None]"
CNCC(C)(C)C(=O)O,"[81.6953967100885, 83.6889928031203, 69.3403720091066, 79.1960283631209, None, 91.2630264331167, None, 110.079511307086, 91.7035377511459, None, None, 91.4268062821312, 91.4017059221232, None, None, None, None, None, None, None, 112.066832310134]"
COC(=O)/C=C/CN,"[93.4950759460457, None, None, 106.950751433031, None, 95.8262718810099, 71.6226222420516, 97.6391453820342, None, None, 112.348583851029, 109.779562005023, 70.7491297140098, None, 99.3409497900179, None]"
C=CCCCC/C=C/O,"[None, 99.2800814169933, 74.2060767949496, 88.3269118220033, 73.3821574780323, 100.600987862011, None, 110.382598153999, 109.549893711032, None, 105.622314880032, 84.0146699740114, None, 97.3504912420139, None, 97.4213997590133, None, 83.867205359027, None, 107.882602298033, 107.67552432802, 81.039649805032]"
C=CC(C)(C)/C=C/CO,"[None, 81.6884941109632, 63.7618169989945, None, 82.505510829005, None, 96.4726061510189, 81.5642473289916, 108.623690427016, None, 106.367795572005, None, None, None, None, None, None, 106.885490497017, 107.044250274009, 80.8375919070071, None, 103.283588837016]"
C[C@H](O)[C@H]1CCOC1=O,"[None, None, None, None, None, None, None, None, None, 100.856384025044, None, None, None, 105.154820675035, None, 97.9459972830442, None, 96.0157795990308, None]"
CCCOCN(C)C=O,"[90.0575816441282, 86.0754095300877, 87.2915219720849, 83.407868771081, 97.3159782471011, 95.9517736810854, 96.9507680090601, None, 99.8159741031027, None, None, 97.901444144121, None, 94.1163098560824, None, None, None, 93.6023799851315, None, None, 92.3134764991398]"
CCCOCN(C)C(C)=O,"[90.0826820039935, 85.4378603859852, 87.2532439230032, 82.4327197849391, 91.6288641800134, 92.2413129640366, 93.4310700279577, 85.8225234030484, None, 99.6390165650145, None, None, 98.0595764120072, None, 93.8433434410582, None, 93.2089318420191, None, 92.2839835760359, None, None, 97.6473029990493, None, None]"
CCC1=CC(=O)N(C)C1,"[76.6746972010304, 106.338302649008, None, None, None, None, None, None, None, 100.948627848025, None, None, None, None, 117.666095117015, 91.661494648038, None, None, 76.1984178700202, None]"
C=C(CO)CCCO,"[None, 96.7079220259955, 84.9182829339772, 99.8166016119941, 78.2980629839982, 87.8725953060089, 96.2228575690074, 110.251448773009, None, 77.1271311899939, None, 102.760873840016, 85.5119064480122, None, 97.1810638120137, None, 93.192616607989, None, 104.788982927996]"
COC(=O)CC1(CO)CC1,"[92.6567239220579, 102.152190110054, None, 92.9635758229965, 94.2349090570327, 96.2504679650446, 95.8532547680488, None, None, None, 98.5509159590151, None, None, 88.519557085052, None, 90.9731172750639, None, 103.453643776014, None, None, None, None]"
CO/C=C/CC(=O)O,"[None, 101.313210576997, None, None, 80.6581243329965, None, 111.805161056974, 98.4329442669919, None, None, 108.805668037021, 109.465179995996, 77.5877227960081, None, None]"
OCc1cc(CO)[nH]n1,"[86.2059314020078, 104.764510076951, None, None, 106.913728402018, 84.0862060000091, None, None, None, 103.671389399035, 82.105160087017, None, None, 83.6300069570195, None, None, None]"
COC(O)=C(C#N)C#N,"[57.3423999289722, 109.052906582931, 118.48122930799, None, None, None, None, None, 101.410474472001, None, None, 75.1153373360081]"
CN1C[C@H](N)C[C@@H]1CO,"[80.8200216549801, None, None, None, None, None, None, 97.9999630569793, None, 90.921034028017, None, None, 90.8087099170152, None, None, 101.019536365025, None, 96.4600559710149, None, None, 92.7947759019947, None, 102.001587950006]"
CCCOC(=O)C[C@@H]1CO1,"[90.4742476200036, 88.4693563650004, 94.9835272939974, 102.496065042006, None, 90.6028869650355, None, None, None, None, 100.219462390047, None, None, 97.9987080390538, None, 96.4751161870482, None, 91.1889803710182, None, None, 103.184442415052, None]"
CNCCNN,"[81.2103322529934, 81.9715006699978, 73.043302617996, 66.4406529200083, 67.1898986660072, 91.6934976069929, None, None, 92.0982409120054, 87.0110254490083, None, 87.8644376889938, None, 76.1419420599487, 79.8116146919935, None]"
C/C=N/N1CCN[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 83.3149974390301, None, None, 99.6183087680311, 92.683079300027, None, 92.1616193210238, None, 96.1532040700405, None, 102.850607627039, None, None]"
COC1=NOC[C@H]1N,"[61.0472130650353, 107.003462189005, None, None, None, None, None, None, 98.9763670610467, None, None, 92.0279599040402, None, None, 100.663738762031, None]"
COC(=O)/C(N)=C/C(C)=O,"[None, None, None, 105.991917680991, 118.359492562012, None, None, None, None, 98.5634661390547, None, None, 99.5969734620136, None, 115.277795863017, 94.5831765520451, None, None]"
CC(C)/C=C/CCCCN,"[73.9977438070118, None, 97.5908271890135, None, 99.4520188830229, 74.004018896996, 88.083438329976, 80.5137972630398, 86.5002331230138, None, None, None, 81.671551368006, None, None, None, 106.72108313904, 105.163605801013, 83.8653228320318, None, 95.7635209810256, None, 97.3109581750067, None, 90.1215875620379, None, 98.2785770530249, None]"
Cc1cnnc(NN)c1,"[103.586675683999, None, None, None, None, 87.6642623179999, None, None, None, 90.8099649350121, None, None, 108.183179109023, 72.9102707100109, 79.0931168869884, None, 111.086663252004]"
CCc1nnn(C)c1N,"[None, 109.089929613981, None, None, None, 76.3490200299966, None, None, None, 99.1363818560351, None, None, None, None, 94.1501953420325, None, None, 83.1003893610012, None]"
NCC(=O)OC[C@@H]1CO1,"[84.1941375479863, 87.6937552409967, None, None, None, None, None, None, None, 101.803295106008, None, 79.8053396020093, None, 98.1656254329891, None, None, 103.696489759008, None]"
C[C@H](N)C(=O)OC[C@@H]1CO1,"[None, None, None, None, 99.9772439159809, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=C[C@H](O)CCC1,"[76.8648324280141, 99.5637154849906, None, None, None, None, None, None, None, 99.9352008130157, None, None, 85.4052299179962, None, 108.82386579801, None, 103.888507513022, 97.9886678950078, None, 96.9790059140244, None, 84.655984172033, None]"
CCO/C(O)=C/C#N,"[94.1244674729905, None, 107.372437481001, 116.668983315929, None, None, None, 101.926286870018, None, None, 99.0629633030064, None, 74.858686155014, 124.430642137022]"
CCNC(=O)c1ccoc1,"[83.2817394620427, None, 97.8857564190536, None, 108.153686186026, None, None, None, None, None, None, None, None, None, None, 106.218448429989, 117.646642337993, 118.297996679989, 117.428269206045]"
C=Cn1ccn(C=C)c1=O,"[None, 88.2296479269635, None, None, None, None, None, None, None, None, 110.95112130799, None, None, 118.671992044008, None, None, None, None]"
C=CCCCC(O)O,"[None, 99.4902969319619, 73.7335625180011, 90.1711607729841, 88.8201338960065, 99.5097497109841, None, 109.125697626997, None, 105.612274735986, 84.2524958850173, None, 95.8683149840108, None, 96.8522490959878, None, 93.033229321999, None, None]"
CC(C)N1CC=CC1,"[80.8852825910293, None, 75.8777607710093, None, None, None, None, None, None, None, None, 89.0523122260267, None, None, None, 75.9028611310173, None, 113.737261268018, None, None, None]"
CCC[C@H](C)N=C=O,"[88.4015853929931, None, None, None, None, None, None, 100.18369437703, None, None, 96.0214271800165, None, 98.3651732950203, None, None, None, None, None]"
CCO[C@@H]1C[C@@H](C)OO1,"[88.5283422109941, 87.8562800719788, None, None, None, None, None, None, None, 101.446242485053, None, None, 94.4852851480069, None, None, 102.264514221056, None, None, 101.252969713042, None, None]"
CCO[C@H]1C[C@@H](CC)OO1,"[None, 86.6188323239998, None, None, None, None, 88.6971421320316, None, None, None, 99.4030731810394, None, None, None, None, None, 101.178296142052, None, None, 95.969343933041, None, 100.203774665087, None, None]"
CCC1(CC)OCOO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.7099333700105, None]"
C=C[C@H](O)CC(N)=O,"[None, None, None, None, 90.573394042003, 104.209792121031, None, 109.556168801016, None, 108.973212940026, None, 106.699120324024, 95.9919342570197, None, 115.277168354018, None]"
CNCCC1OCCO1,"[82.3687138669937, 82.2940402959682, 82.9993604120066, 86.3358257650365, None, None, None, None, None, 91.5880760950094, None, None, 92.8368190050312, 89.8919192679757, None, 99.7569882570376, None, 92.3247716610042, None, None, None, None]"
COC(=O)N=C(OC)OC,"[90.3901614140019, None, None, 94.0761492799698, None, 107.401302894999, 79.478407412943, None, None, 97.8625385860409, None, None, 99.5574403948994, None, None, None, None, None]"
C[C@@]12CN[C@@H](CN1)C2,"[None, None, None, None, None, None, None, None, None, 99.9101004530078, None, None, 90.7214861660214, None, 90.9498994420155, None, 90.6794430630206, None, 90.9185239920234, 104.957782849033, None]"
CN1CC=C(C2CC2)CC1,"[81.0672602009622, None, None, None, 108.545879310963, None, None, None, None, None, None, 91.5146575420164, None, None, 75.7641816420107, None, 109.527930896016, 94.3924138159917, None, None, None, None, 86.6960159310189, None, 90.8451054389947, None]"
COC(=O)Cn1cccn1,"[None, 101.148175709985, None, 84.7463454680189, 91.7970365919812, None, None, None, None, None, 98.6877129209907, None, None, 83.7812366259944, None, 118.319331986007, 119.118778452021, 115.52691693603]"
O=Cc1c[nH]cc1CO,"[None, 111.149414151989, None, None, None, None, 109.518518261004, 88.841469202024, None, 92.013527197041, 118.235873289039, 98.7178333530217, 118.662579409032, 80.1874925830076, None, None]"
CC(=O)[C@H](O)CC(=O)O,"[88.7956610450326, None, None, None, None, 94.6741653570294, None, 111.944468055015, 93.2754477960295, None, None, None, 104.123195879036, 92.5036117260164, None, 111.563570092049]"
CCc1nc(N)ccc1C,"[79.0479362390311, 97.0116363819777, None, None, 106.370305608034, None, None, None, 103.624953733045, None, 99.7576157660361, None, None, 86.2749573920119, None, 95.0500432480078, None, 112.296500604053, 110.043743294034, 88.6557265380292, None, None]"
Cc1cc(N)nc(C)c1C,"[101.775057201008, None, None, 106.210918322008, None, None, 97.9704701339824, None, 103.171264725978, None, 91.48892967301, None, None, 112.16597873199, 94.827905061998, None, 90.8670682539749, None, None, 87.2921494810119, None, None]"
COc1cnccc1C,"[67.513065800976, 102.782209145997, None, None, None, None, None, 105.864533353884, None, 96.9175100320013, None, None, 104.227989882021, 106.675902491012, 111.862264376044, 90.4943279080242, None, None]"
CCCCNC(=O)[C@H](C)N,"[89.0510572079585, 88.6444313759864, 81.638293390983, 99.9659487539381, 100.102745715985, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCN(O)COC,"[83.2873870430284, 81.7022993089997, 68.7919291429575, 61.3979905960057, None, None, None, 94.2537343269138, None, None, 90.9178964830249, None, 70.963737792003, None, None, None, None, None]"
CC(=O)C(=O)C[C@H](O)CO,"[None, None, 77.2287876479869, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C(=O)CCO,"[None, None, 76.5008772080056, None, None, 80.9442684369874, 96.7129420979828, 93.3714566730012, None, None, 91.1507023220079, None, 95.7616384539947, None, 105.74405162601]"
CC(=O)C(=O)[C@H](O)CO,"[None, None, 78.2453522280243, None, None, None, None, 97.9271720130204, 93.4674655500441, None, None, None, 109.435059564037, 91.9652090040203, None, 105.557681453017]"
C/C=C/CC(=N)OCC,"[102.065593867987, None, 95.5884459700039, 86.7342939799936, None, 103.36453749799, 83.5471757689789, 89.9063519750106, 87.1258595960037, None, None, 106.528437875992, 107.267643478016, 80.7020499629926, None, 98.0991094790144, 96.0816680440071, None, 101.289365235021, None, None]"
Cc1cc(C2CC2)on1,"[109.389878916008, None, None, None, None, None, None, None, None, None, 93.0005988540457, None, None, 119.447593168047, None, None, None, None, None]"
CC1=C[C@H](C(C)C)CC1,"[105.30228529002, None, None, None, 88.1556018650078, None, None, None, None, 87.0198105750218, None, None, 111.559805038023, None, 95.2910067040059, None, None, None, None, None, None, 95.261513781009, None, None, None]"
CNC(=O)[C@@H]1C[C@@H](O)CN1,"[99.2851014889806, 100.582162591987, None, None, None, None, None, None, None, None, 91.8873978880027, None, None, 108.601727612036, None, None, None, None, 102.769658965993, 91.476379493006, None, 94.5078754719856]"
CCc1cncc(=O)[nH]1,"[75.6832329809654, 104.171514071985, None, None, None, None, None, None, None, 99.9766164070182, None, None, None, None, 111.348334505022, 106.547263146015, 94.3271528800138]"
C/C=C/[C@H](C#N)C(C)=O,"[102.582661284037, None, None, None, None, None, 87.7326607990055, None, 87.6391619580276, None, None, 106.381600770006, 110.04123325804, None, 94.886263399029, None, None]"
CC(=O)COON=O,"[None, None, None, None, 7.9072409090112, None, None, None, None, None, None, None]"
CNCCOCC(C)C,"[84.602645907025, 84.9295780959843, 79.6246170100376, 86.6753081340712, 87.1672751900419, 84.5386399890083, 89.1596162650055, None, 91.3502501840391, None, None, 95.0073726360442, 90.5131531780481, None, 94.9948224560403, None, 94.3177402450376, None, 96.2096798800406, None, None, None, None, None, None]"
C#CC(=O)OCCC=C,"[None, 120.536321283009, None, None, 95.5595805560055, None, 100.074507811021, None, 132.105077207015, 96.4136203050251, None, 85.2665504290253, None, 106.567343434036, 109.532323459041, None]"
CCn1nc(N)ccc1=O,"[None, 83.1643952789823, None, None, 106.716063067017, None, None, None, None, None, 101.752466876993, None, None, None, None, 88.8339390940073, None, 110.286589276991, None]"
COC(/C=N/N(C)C)OC,"[None, 73.0796981400112, 88.8904149040074, None, 60.1492476860196, 76.4036133130015, None, None, None, None, None, None, 80.4886969030319, 101.410474472001, 90.7152110760016, None, None, None, None, None, None, None, None]"
COC(=O)C=C1CCC1,"[93.3494938579496, None, None, 107.581397977973, None, None, None, None, None, None, None, None, 111.420498039982, 84.7331677790165, None, 99.270668782017, None, None, None]"
CCCC/C=C(/C)C#N,"[88.8615494900446, 88.268553485008, 72.0267380380301, 103.276058728999, None, 98.2917547419917, None, None, 100.256485421025, None, None, 96.5610849200095, None, 97.26954258104, None, 80.7742134980244, None, 107.399420368004, 89.085570203014, None, None]"
CO[C@](C)(O)CO,"[87.2726967019897, None, None, None, None, 100.34308166302, 95.3173620820106, None, None, 101.248577150017, None, None, 108.311818454019, 95.9329484110259, None, 105.360016118017]"
O=CCCc1cnco1,"[None, 84.7432079229912, 69.062385521988, 112.16597873199, None, None, None, None, None, 89.571889677999, 89.9383549340012, None, 85.2772180819984, None, 117.062431459005, 116.891749011008]"
CCOC(=O)C(=O)/C=N/N,"[90.7942772100517, 96.4217779219688, None, None, None, None, None, None, 72.1095692259993, 101.597472154028, None, None, 96.509001673034, None, None, 93.9650801870362, None]"
C=CCC(=O)N(C)O,"[None, 96.9200200679593, 74.5173212590198, None, 76.283759093983, 71.7907946539837, 69.9634884459958, 109.657197750011, None, 106.110516882012, 82.4986082300224, None, 91.2040405870159, None, None, 73.436123252003]"
CC[C@](C)(CO)OC,"[88.653844011034, None, None, None, 97.6429104360247, None, 83.9224261509946, 98.7780742170123, None, None, 95.8168592460336, None, 101.137508057012, None, None, 93.230894657035, None, 104.644655858039, 94.3955513610195, None, None]"
COC(C)(C)O[C@@H](C)C=O,"[83.4172814059502, 88.581052966968, 86.0408965349608, None, 89.1796965529548, None, None, None, None, 94.0635990999658, None, None, None, None, None, None, None, None, None, 102.264514220985, None, None, 87.3021896249866]"
C1CC1C1(C2CC2)N=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 101.739916697025, None, None, None, None, None]"
C=C(CO)CCCC,"[None, 94.5172881069975, 82.7929099509928, 98.7008906099931, 75.908508712003, 87.5513106979997, 88.3400895110414, 110.217563287023, None, 81.1105583220313, None, 102.898925820024, 85.6035227620306, None, 96.8039309030028, None, 96.0697453730016, None, 100.133493657014, None, None]"
COC[C@@H]1CC(=O)N1,"[None, 85.9480252030169, None, None, None, None, None, None, 96.7066670080343, None, None, 94.9383466460402, None, None, None, None, 109.960912106029]"
C#CCN(C)[C@H](C)CC,"[None, 113.214546271018, 65.6418339630277, 78.7392018109902, None, None, None, 87.44212413199, 131.359596515042, 76.6972875250091, None, 90.7108185130127, None, None, None, 98.4040788530291, None, None, 95.2251182590295, None, 100.281585781033, None, None]"
C#CCN(C)C(CC)CC,"[None, 113.003075737981, 64.7156306789762, 77.6278833720138, 77.7973108019784, 79.5907315239805, None, None, None, 131.348928861998, 76.039658092993, None, 90.4102417020225, None, None, 94.7595065809923, None, None, None, None, None, None, None, None, None, None]"
C#CCN(C)CCCCC,"[None, 116.125560521981, 67.8048574859884, 81.0565925479535, 81.281240769957, 81.1143233759861, 86.9658448009797, 87.2231234909722, 89.2876281010033, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCN(C)CCCC,"[None, 116.146895827998, 67.8167801569939, 81.0591025839828, 81.245472756976, 81.2253924690267, 86.7117036559793, 88.9424981509829, 132.300232506021, 79.8775031370055, None, 92.6266034900269, None, None, 92.6554689040254, None, 96.5347295420047, None, 96.732394877005, None, 100.176791778012, None, None]"
CC1(C)NC(=O)C[C@@H]1O,"[82.9598273449637, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.694848290023, 95.7509708010217, None, None, 103.502589477962]"
CC1=C(O)C(=N)[C@H](C)C1,"[108.61992537299, None, None, None, None, None, None, None, None, 82.028603989032, None, None, None, 94.1338801080024, None, 100.488663751009, None, None, 80.4912069390255, None]"
COC(=O)[C@@H]1CC=C[C@@H]1O,"[None, 101.682185868992, None, None, None, None, None, None, None, None, 98.4969501850087, None, None, None, 85.1310084850108, None, 112.220572015031, 113.094064543037, None, 104.729997082002]"
CCN[C@@H](C)[C@@H]1CCNC1,"[81.1858594019838, 82.4101294608891, None, None, None, None, None, None, None, None, 100.341199136025, None, None, 89.1840891160507, None, 92.2256252390405, None, 99.5511653050579, None, None, None, 95.5727582450079, None, 88.5722678410616, None, 91.4293163180178, 89.5932249840165, None]"
CCN1CC[C@@H]([C@@H](C)N)C1,"[81.1676616410298, 77.9705032860048, None, None, None, None, None, None, None, None, 99.8555071700743, None, None, 90.40333910304, None, 89.6848412980705, None, 95.9618138250244, None, None, None, 100.488663751045, None, None, 99.1470495090438, None, 89.1326333780022, None]"
C=C(OC)C(=O)CCO,"[None, None, 69.079955774015, 97.8506159149997, None, None, 82.594617106994, 97.4646978800109, 116.524028737009, None, 97.6523230710009, None, None, 92.8499966939979, None, None, None, 111.971450942018]"
C=C[C@H](CO)[C@H](C)O,"[None, None, None, 94.6421623980032, None, None, None, 109.151425496039, None, 103.393402912024, None, 91.2580063610223, None, 103.360144935036, None, 100.409597617031, None, None, 104.00459667805]"
OCCC1=NCCN1,"[99.6063860969898, None, 108.559684509, None, None, None, None, None, 105.62482491599, 93.1229631089865, None, 92.4521559880036, None, 85.2872582260087, None, None, None, 91.4719869300171]"
C=CC(=O)O[C@H](C)C=C,"[None, 103.859014590025, None, None, None, None, None, None, 110.750945937032, None, 111.958273253015, None, 101.880478713027, None, None, 107.412598057042, 109.787719622038, None]"
C/C=C\N(C)C(=O)NC,"[99.9477509930197, None, 98.768034073002, 68.6049314609659, None, None, 96.339574242998, 93.7034089340191, 84.4463961659915, None, None, 105.660592929007, 102.043003544009, 92.8763520720027, None, None, 103.136124221996, 93.2409348010097, None, None]"
C/C=C/NC(=O)N(C)C,"[101.971467517975, None, None, 78.6243676639947, None, 90.3261554959851, 83.8753629760064, None, 84.5580927680305, None, None, 107.715057395028, 108.525799023014, 86.3031952970119, 91.0521834090069, None, None, None, None, None]"
N=CC=O,"[None, 83.3256650920031, None, 88.3915452490006, None, None]"
Cc1cc(CO)ncc1O,"[105.361271135978, None, None, 98.3206201560258, 86.9307042969971, None, None, None, 113.963792017017, None, None, None, None, 112.081892526024, 79.2418365200409, None, 104.625830588015, None, 86.184596096026]"
Cc1cc(C=O)ncc1O,"[104.762000041028, None, None, 95.8124666830091, None, None, None, None, 114.505332284005, None, 91.6363942880657, None, None, 113.565951311023, 92.4734912940211, 105.328013159026, 88.0420227360092]"
Cc1ccnc(C=O)c1O,"[107.120178862996, None, None, None, None, 100.22008989901, None, None, 122.391865395997, None, 90.3732186710447, None, None, 111.835908998039, 107.423265710015, 94.6911081000223, None]"
COCOC[C@@H]1O[C@H]1C=O,"[86.0998823810615, 89.8555237459963, 90.0431489370219, 81.7531275380498, None, None, None, None, None, None, 96.1908546100525, None, None, 96.1826969929304, None, 93.806320410009, None, None, None, 91.1074042010459]"
CN(C)ON=O,"[70.9700128819871, None, 29.4358196809818, 7.72965586199585, None, 95.4880445300078, None, None, None, None, None]"
CN/N=C/c1ccc(C)o1,"[67.8971013090052, 64.0642763370513, None, 116.712908946032, None, None, None, None, None, None, 89.5499268630544, None, None, 78.2836302770703, 100.922899979055, None, None, None, None, None]"
CO/C=C/CCC(=O)OC,"[64.0241157609743, 100.958040483002, None, None, 71.38479633101, 94.1740406839723, None, 101.447497502979, 92.8681944549877, 97.7558620560249, None, None, 108.459910578002, None, 84.4978519040399, None, 92.4615686230155, None, 98.2227287520233, None, None]"
CCC(N)(CC)CCN,"[None, 79.2023034529981, 85.7491048500197, None, None, 79.6961530360353, 80.225770632018, 85.2521177220261, None, None, None, None, None, 99.2995341960155, None, None, None, None, None, None, 97.2093017170137, None, 89.5103937960116, None, 97.8424582980203, None]"
COC(=O)[C@H](O)CC(N)=O,"[None, 104.348471610002, None, None, None, None, 89.7275119100341, 104.540489364017, None, 99.1784249590002, None, None, None, 109.925771601903, 99.5988559891515, None, 113.685178021043, None]"
CCO[C@H](N)CO,"[None, None, None, None, None, 97.9786277509975, 101.478245444008, None, None, 92.1785620640167, None, None, 101.581784428996, None, 93.5766521160181, None, 104.504721351]"
CCc1ncoc1C#N,"[79.174065547998, 112.037339386923, None, None, None, None, None, None, None, 101.158215854031, None, None, None, None, 117.480979962019]"
CCc1ncoc1C(N)=O,"[78.5572242010216, 111.68593434699, None, None, None, None, 110.688822545939, 103.066470723029, None, None, 101.193356358014, None, None, None, None, 116.798877679029, 114.050388259048, None]"
CN[C@@H]1CCC[C@@H]1C,"[82.1195927939806, None, None, None, None, None, None, None, 91.2391810910342, None, None, 92.6924919350032, None, 95.8783551280211, None, 95.1598573230159, None, 95.2596312540137, None, None, 99.1301067660152, None, None]"
CCN[C@@H]1CCC[C@@H]1C,"[82.1547332979989, 82.2049340179791, None, None, None, None, None, None, None, 100.334924046005, None, None, 89.9935757260044, None, 92.6849618270222, None, 95.8658049480171, None, 95.1736625210168, None, 95.2395509660288, None, None, 99.31584943001, None, None]"
CO[C@H](C)[C@@H]1CO1,"[None, None, None, None, None, None, None, 95.907848051018, None, None, None, 101.679675833034, None, None, None, 103.17879483403, None]"
C=CC/C=C/O,"[None, 84.913890371024, 87.1930030589769, None, 110.604736340008, 109.606997030031, None, 106.706022923007, 73.8797721150243, None, 108.920502184016, 107.80290865502, None]"
COC1(OC)CCNC1,"[None, 89.3139834789011, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.466331060999, None, 89.9609452580155, None, 93.9443723900172, 87.8926755939939, None]"
OC#CCCCCO,"[123.34756160301, None, 118.285446500021, 76.6822273090114, None, None, 95.3512475680321, 69.6246335860309, 88.2716910300357, None, 95.5702482090499, None, 95.8971803980449, None, 91.4393564620282, None, 103.393402912024]"
CCCCCC(C)(C)CN,"[89.2054244219968, 87.5958638370655, 87.1760603160197, 86.8968188110113, 85.4002098460445, 87.0455384440282, None, 78.2007990890297, 87.046793462025, 100.142278783028, None, None, 96.9796334230228, None, 97.3191157920218, None, 96.6018730050492, None, 96.1475564890191, None, None, None, None, None, None, None, 90.9812748920433, None, 97.8355556990377, None]"
COCON1CCNCC1,"[82.8324430179643, 87.6937552409967, 54.3975001919881, 50.674489294971, None, None, None, None, None, None, 96.2498404559749, None, None, 94.0090058169966, None, 93.2039117699961, None, 90.5508037180243, None, 93.8132230089916, None, None, None, None]"
CC(C)=CCC(C)(C)N,"[98.0928343889945, None, None, 100.247700295011, 65.7108599529961, 83.5377631340027, None, 86.7782196100254, 87.2777167740127, None, None, None, None, None, 105.758484333009, 84.1903724940315, None, None, None, None, None, None, None, 99.7613808200265, None]"
COC1(C)CCC(O)CC1,"[83.9067384259985, 85.4529206020185, 87.3116022600342, None, None, None, 96.9118624510156, None, None, None, 93.8998192510226, None, None, 100.041877343032, None, None, None, None, None, None, 92.5638525900427, 103.41536572704, None, None, None, None]"
COC(C)(C)CC=C(C)C,"[82.8217753649912, 84.6070384700139, 85.6361532300196, None, 68.4712720439823, 99.1564621439844, None, 97.5061134740134, None, 94.1577254499779, None, None, None, None, None, None, None, None, 83.2346762870189, None, 105.909086493021, 87.0787964210156, None, None, None, None, None]"
CC(C)=C1C[C@H](C=O)N1,"[None, None, None, None, None, None, None, None, None, 85.3807570670223, None, None, None, None, None, 88.4963392520392, None, None, 89.2041694040356, 81.2887708780094]"
CC(=O)[C@@H]1CNC1=C(C)C,"[85.5978751810449, None, None, None, None, None, None, None, None, None, 94.1671380850254, None, None, None, None, None, 80.7961763130403, 84.7582681390602, None, None, None, None, None]"
Cc1ccc(C)n1CO,"[109.741283956013, None, None, None, None, None, None, 90.6449300680007, None, 85.4416254400113, None, None, 117.275157010039, None, None, None, None, None, None, 104.247442661008]"
NOC[C@@H]1CNCCO1,"[None, 57.9987743430272, None, None, None, None, None, None, None, 82.7458467760403, None, 95.7955239400519, None, None, 91.6960076430222, None, 94.5630962640245, 91.5579556630498, None, 95.9913067480212, None]"
Cc1cn(C)ccc1=O,"[108.176276510004, None, None, 76.318899598037, None, None, None, None, None, 89.2192296200333, None, None, 110.922883403026, 92.0097621430148, None, None, None, 114.557415531016]"
Cc1ccc(C)n1NC=O,"[113.511985537016, None, None, None, None, None, None, 79.0410336400129, None, None, 85.8990795009978, None, None, 117.427641697011, None, None, None, None, 93.3858893800361, 94.7613891080232]"
CC(C)=C[C@]1(C)CO1,"[96.2573705639559, None, None, None, None, None, None, None, 88.1392866310133, None, None, None, None, None, 107.551905055011, 98.8502377520084, None, None, 103.204522703001, None]"
Cc1[nH]cnc1NCCO,"[101.190218813022, None, None, None, None, 105.11403258996, None, None, None, None, 83.4317141130208, None, None, 75.9417666889904, 116.208391709986, 82.0963749610035, 90.5991219110094, None, 89.4708607289687, None, 103.097218663987]"
CC[C@H](C)CCCC(N)=O,"[88.9412431329861, None, None, None, 88.1486992659895, None, 88.109166199018, 101.658340527017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CC[C@H](O)C=O,"[None, None, None, None, None, None, 93.0520545920228, None, None, None, 92.5870704230197]"
C[C@@H]1O[C@H](C)[C@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, 100.901564672966, None, None, None, None, 100.825636084015, None, None, None, 101.729249044016, None, 102.150935092022]"
C/C=C/C(C)=C/OC,"[101.266774911007, None, None, None, None, 100.566474866991, 51.6703460780249, 81.4443931100088, None, None, None, None, 88.6525889930015, None, None, 107.493546718016, None, None, None]"
CCCn1ccnc1CO,"[90.5100156329846, 83.3833959200001, 81.3841522459469, None, None, None, None, 105.87708353396, 84.5204422280186, None, 100.439090540028, None, None, 97.4577952809927, None, 92.5531849370339, None, 119.003316796028, 115.996293668022, 80.3832753910127, None, 104.286348219016]"
CN1CCC=C(CC#N)C1,"[81.3207738370356, None, None, None, None, 94.68357799197, None, None, None, None, 92.1440490690325, None, None, 91.0597135169879, None, 84.977896289005, None, 108.77994016805, 79.8103596740323, None, 76.126254335024, None]"
N#CC12CCC(CC1)C2=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 109.025296187037, None, None, None, None]"
N#CCCCNCCO,"[None, None, 83.4825423419638, 83.7166031990149, 83.7316634149769, 85.2125846549832, 81.1036557229774, 96.8045584120012, 92.959810769006, None, 98.9073410710069, None, 89.7990479359962, None, 93.1781839010254, 92.5023567079839, None, 92.4534110060005, None, 103.194482558991]"
C[C@H](O)CCCC=O,"[None, None, None, 89.2091894759873, 81.3276764359825, 84.7457179589848, None, 100.156083980993, None, None, None, 103.673899434993, 95.8890227809941, None, 94.7237385680113, None, 85.0067617030035, None, 88.4913191800163]"
C=CCCCC(C)(C)N,"[None, 99.3911505100339, 73.4769113369714, 88.7159674020198, 79.7990645119895, 81.5542071849813, None, 86.3646911789993, 109.669747930015, None, 105.624824916026, 84.0228275910265, None, 96.0722554090309, None, 97.4860331860284, None, None, None, None, None, None, None, 99.3578925330108, None]"
CC[C@H](COC)N(C)C,"[88.8615494900089, None, None, 84.5348749349821, 82.2225042700061, None, 78.060864581955, None, 99.7124351180074, None, None, 96.3031787210186, None, None, 93.4731131309942, None, 95.314852046017, None, None, 89.4457603689964, None, None, None, None, None]"
C=CC[C@H](N)C(N)=O,"[None, 100.937960195017, None, None, None, 104.270032985022, None, 109.492162882999, None, 105.651807802993, 86.2762124100087, None, None, 100.521294218998, None, 116.017001465005, None]"
CCC=C(CO)CO,"[74.8298207410512, 98.0401236329849, None, 95.5288326150118, 83.1775729680203, None, None, 100.023052073044, None, None, 82.5739093100463, None, 105.64741524004, 78.6601356770471, None, 102.809819542035, None, None, None]"
CC(=O)/C=C1/CCCO1,"[None, None, 101.482010498034, None, None, None, None, None, None, 95.4918095840696, None, None, 112.635355464054, 86.0885872190544, None, 97.79225757804, None, 95.0475332120142, None]"
Cc1cccc(C)c1ON,"[101.077894701984, None, None, None, None, None, None, None, 32.6712560850172, None, 89.9000768850265, None, None, None, 111.237265412017, None, None, None, None, None, None]"
CCc1ccc(ON)cc1,"[78.0520794561199, 101.241047042072, None, None, None, 72.853167391048, 38.4079433631223, None, None, None, 100.037484780114, None, None, 86.5510613521352, None, 110.172382639101, 112.833020799125, 83.6758151141179, None, None, None]"
C=CC(=O)[C@H](C)O,"[None, 97.0047337829951, None, None, None, None, 108.751074754016, None, 104.893776931017, None, 100.747824968033, None, None, 105.712676176018]"
CC(C)CO[C@H](C)O,"[88.9788936729624, None, 84.8913000470096, 86.820890221989, None, None, None, None, None, None, 96.1168085479897, None, None, None, 94.647809978989, None, None, 101.95766232001, None, None, 104.132608514012]"
C=C[C@H](O)CC=O,"[None, None, None, None, 83.988942105005, None, 109.630842372006, None, 108.02881189502, None, 105.735266500032, 88.8483718010065, None, 87.8205120590334]"
CNCC(=O)NCCOC,"[82.0405266600375, 81.2599054640109, 84.1508394270243, None, 101.025183946046, 101.389766675017, 80.3362122159888, 87.2808543190405, 85.4497830569907, 92.6058956930435, None, None, 92.3755998900186, 83.8822655750247, None, 108.922384711047, 91.8447272760035, None, 95.385760563052, None, 95.2301383310168, None, None]"
NCc1ccncc1N,"[76.1111941189907, 95.350620058998, None, None, None, None, None, 106.640134477995, None, 98.0551838490182, None, 78.6482130060059, None, 108.540859239011, 104.055424906993, 105.385743986987, 90.961194603987, None]"
CNc1nccnc1CN,"[79.9069960599667, 104.227362372987, None, None, None, None, None, 91.1350145970118, 76.227910793017, None, None, None, None, 92.9409854990179, 106.947613888003, 108.776802623022, 74.2926730370163, None, 98.6927329930137, None]"
NCc1ncccc1N,"[77.1867445450574, 91.4770070020044, None, None, None, None, None, None, None, 98.1988834100121, None, 75.3920688050228, None, 107.100726084009, 112.104482850039, 111.092938342024, 92.0969858940086, None]"
Cc1cnnc(N)c1,"[103.806931342978, None, None, None, None, 108.563449563026, None, None, 90.9116213930051, None, None, 108.066462434925, None, None, None]"
COCCC1=CCC=C1,"[84.2744587000332, 85.6518409550156, 72.8676000980116, 105.786722238009, None, None, None, None, None, 95.3248921900273, None, None, 93.4881733470275, None, None, None, 114.920115733028, 80.5188173350272, None, 114.448856474041, 113.44609709204]"
CC(C)=C=CCCN,"[None, None, None, None, None, 69.5669027579983, 86.97588494499, 89.8548962369978, None, None, None, None, None, None, 85.902844555024, None, 91.4594367500131, None, 98.0263184350198, None]"
CC(C)COC(=O)N(C)N,"[88.9556758399853, None, 86.5265885010186, 91.5780359509991, 97.4697179520339, None, 81.7104569260148, 65.8853074550193, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCO[C@@](C)(C=O)O1,"[None, None, None, None, None, None, None, None, None, None, 101.874203623043, None, None, None, 100.341826645024, None, 94.1137998200174, None, 102.024178274056, None, None, 86.7273913810467]"
CCCC[C@@H]1O[C@H]1CN,"[89.334063766993, 88.2421981069318, 86.2705648289873, None, None, None, None, 85.0475497880432, None, 100.39955747302, None, None, 97.0166564540364, None, 97.6309877650191, None, 96.1927371370121, None, None, None, 88.0244524840179, None, 99.148932036039, None]"
C[C@@H]1O[C@@H]1CN,"[None, None, None, None, 84.0529480230218, None, 97.7125639350272, None, None, None, None, 87.3530178540009, None, 99.1144190410192, None]"
CCCCO[C@H](O)CCC,"[88.8213889139676, None, 86.1538481549966, 85.7139643459658, None, None, None, 89.3830094689765, 88.4938292160099, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1NC(=O)[C@@H]1C,"[None, 101.279325090975, None, None, None, None, None, None, None, None, 98.6117843320041, None, None, None, 110.12594697304, None, 100.306686141005, None, None]"
C=C1NC(C)=CC(C)=C1C,"[None, None, None, 105.831275376968, None, None, 100.741549877977, None, 103.756103114, None, 112.988643031018, None, 70.0500846880269, 83.6751876050124, None, None, 114.51348990102, 85.9724980540264, None, None, 83.5503133140067, None, None]"
C=C1C=C(C)NC(C)=C1C,"[None, None, None, 105.950502087024, None, None, None, None, 103.581028103014, None, 111.724839905034, None, 113.121674939039, 86.9501570760193, None, None, 69.701189684016, 85.8608014520231, None, None, 86.920036644024, None, None]"
C=C1C=C(C)NC(C)=C1,"[None, None, None, None, None, None, None, None, None, 112.264497644991, None, 113.18317082099, 86.1626332810101, None, None, 69.9321129960037, None, None, None, None]"
C=C1C=C(C)C=C(C)N1,"[None, None, None, 103.07149079498, None, None, 105.673143108975, None, None, 113.322477819031, None, 112.896399208037, 85.7848728630008, None, None, 114.977846561025, 84.267556101015, None, None, 69.9641159550299]"
CCC(=O)OC/C=C/OC,"[86.7242538359833, 92.7677930149558, None, 102.716320700985, 81.1093033040344, None, None, 102.124579714017, 65.7598056549795, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)[C@H](CC)C(C)C,"[None, 97.4333224300188, None, None, 88.4348433699805, None, 86.0659968950401, None, 110.514375044023, None, 88.2334129810254, None, None, None, 95.6926124640263, None, 99.7607533110281, None, None, 94.4758725130307, None, None, None, None, None, None]"
CC(=O)/N=C(\C)C(C)=O,"[None, None, 76.8604398649895, None, None, None, None, None, 96.1180635660222, None, None, 91.3628003640074, None, None, 94.0623440820047, None, None]"
COCc1ccoc1C,"[85.0513148420337, 74.0661422880532, 104.931427470993, None, None, None, None, 111.984001122022, None, 95.7748161430685, None, None, None, None, 118.093428746078, 117.791596916948, 86.3552785440588, None, None]"
CCOC(=O)C/C=C/CO,"[90.332430586005, None, 101.444987466985, None, 79.0629964549574, 96.3332991529782, None, 97.721349061005, 81.3609344130055, 101.520288547009, None, None, 96.2134449339954, None, 80.6273763920027, None, 108.119173191006, 108.109760555994, 80.6085511220146, None, 103.538357491014]"
C=CCCOC(=O)C(C)C,"[None, 100.188714449018, 74.8386058670291, 94.3108376460193, 100.301038560019, None, 91.1732926460222, 81.8045832759912, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CC[C@H](C=O)O1,"[85.1893668219705, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9616850080046, None, 96.4606834800133, None, None, 88.088458401999]"
CNCC(=O)N1CCCC1,"[85.2935333160285, 80.7742134980244, 79.554336002001, None, 92.6993945340215, None, None, None, None, None, 93.684583664031, None, None, 95.4020757970465, 78.1342831349837, None, 89.9396099520337, None, 99.4200159240323, None, None, None, None, None]"
NCc1cc(CN)[nH]n1,"[77.8726118819309, 100.018032001021, None, None, 103.47497908196, 77.2633006430068, None, None, None, 99.0780235190397, None, 80.0281052970176, None, 118.779296083022, 82.6504654080314, None, 99.2562360750178, None, None]"
CC[C@@](O)(C(N)=O)C(C)C,"[89.5354941559839, None, None, None, 102.920888634968, None, None, 87.0813064570449, None, 99.6647444340208, None, None, 96.6872142290121, None, 102.65419731, 114.421246078003, None, 95.4585516070109, None, None, None, None, None, None]"
C/C=N/CCN,"[None, None, 77.279615877037, 71.6263872960421, 88.82891902202, 90.6085345460569, None, None, 96.4719786420561, 85.4453904940375, None, 91.7593860520406, None, 99.3315371550417, None]"
NC(N)(N)N,"[None, None, None, None, 103.798773726035, None, None, None, None, None, None, None]"
CCCn1cncc1C,"[89.7613973959842, 82.5889695259726, None, None, None, None, None, 111.295623748976, None, None, None, None, 96.389774963014, None, 92.2532356350422, None, 114.922625769022, 115.311681349038, 87.5525657160322, None, None]"
CCn1cnc(C)c1,"[84.3980779730778, None, None, None, None, 108.435437727099, None, None, 100.84446135411, None, None, 91.532227794079, None, 115.087660636104, 90.6618728111006, None, None, 118.51636981208]"
CCCn1cnc(C)c1,"[90.3186253879685, 83.0420310239702, None, None, None, None, 108.400924731972, None, None, 100.588437682007, None, None, 97.1459233079954, None, 92.6968844979921, None, 114.577495819001, 90.6135546180086, None, None, 118.599828509012]"
CCC(CC)=NCCN,"[79.7764741879752, 86.0327389179814, None, None, None, 74.7833850749901, 70.8595712979093, 89.4953335800139, 99.8937852190133, None, None, 86.7857497180064, None, None, None, None, None, None, 84.7193625810157, None, 91.4970872899894, None, 100.309196176999, None]"
C=C(CC=O)C(=O)OC,"[None, 94.4790100579871, 70.9248322339942, None, 103.212052811018, None, None, 94.5969817500103, 109.901926259999, None, 83.9996097580137, None, 88.8031911530136, 97.7972776500273, None, None]"
COC1=C(C)[C@H](C)OC1=O,"[65.7861610329843, 105.861395808999, None, None, None, None, None, None, None, None, 97.2381671310478, None, None, 83.7787265900364, None, None, None, 102.061828814033, None, None]"
OC[C@@H]1C=C[C@H](O)C1,"[98.8439626620243, None, None, None, None, None, None, None, 102.976109427043, 92.4396058080353, None, None, 111.691581928011, 112.84243343403, None, None, 96.8070684480305, None]"
NCCOCCC(=O)O,"[88.6500789570078, None, 90.6894832069952, 86.4588175290114, 82.789772405965, 95.5395002680205, None, None, 99.5505377959882, None, 90.7578816880009, None, 92.8901572700036, None, 94.3227603169892, None, 93.5615919000205, None, None]"
CCC[C@@H]1O[C@@H]1COC,"[89.1709114269769, 85.9599478739868, None, None, None, None, 81.6916316560267, 85.08896538201, None, 100.046897415019, None, None, 96.9269226670132, None, 95.5401277770189, None, None, None, 93.2704277240065, None, 95.6311165820389, None, None]"
NN1CCN=C1NCCO,"[63.6356876899919, None, None, None, None, 114.161457351982, 86.4261870609868, 84.0542030409829, 100.321746357003, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCCN1CC1,"[86.4757602720399, 81.0471799130129, 87.6379069399951, 88.0344926279925, 84.3485047620246, 79.2029309620322, None, None, None, 98.0106307100237, None, 90.3581584550113, None, 97.1013701690008, None, 94.0171634340117, None, 95.5903284969992, None, 93.6695234480333, None, 104.637125750023, None, None, None]"
CCOc1n[nH]c(=O)n1C,"[91.4286888089838, 56.7814068829975, 112.22245454199, None, None, None, None, None, 77.2658106790718, None, 101.613787388022, None, None, 96.9921836029912, None, 90.5056230699957, 94.9766246950148, None, None]"
CCn1c(OC)n[nH]c1=O,"[86.0841946559941, 77.6416885699789, None, 111.812691165026, 55.1279206680344, None, None, None, None, None, 101.584294465061, None, None, None, None, 99.1508145630343, None, None, 90.6957582970151]"
CC[C@@H]1CCN[C@H](C)N1,"[None, None, None, None, None, None, None, None, None, 99.029705326019, None, None, 97.310330666044, None, None, 99.5335950530309, None, 90.5997494200435, None, 95.4102334140259, None, 101.621945005037, None, None, 94.9358366100465]"
N#CCCCCNC#N,"[None, None, None, 90.0958596929959, None, 79.0874693060026, None, None, 91.8936729780226, None, 95.5464028670031, None, 96.4481333000093, None, 90.9925700540147, None, 93.2873704669994]"
N#CCCCNC#N,"[None, None, 84.602018398098, None, 81.3314414901157, None, None, 91.5792909691029, None, 101.353998662108, None, 94.0008482001243, None, 94.1062697121078]"
COC(=O)[C@@]1(N)CCNC1,"[None, 101.66900817999, None, None, None, None, None, None, None, None, 98.2735569810376, None, None, 100.774180346002, None, 98.763641510013, None, 92.617190855015, None, 93.9795128939998, 91.6244716170245, None]"
COCO[C@H](C)C(C)=O,"[83.5747861650162, 88.4775139820154, 87.2363011799746, None, None, None, 84.098128670979, None, 95.825016863013, None, None, 94.5091304900181, None, None, 100.922272470021, None, None, 94.8435927870297, None, None]"
CC(C)NCC[C@H](C)O,"[82.9096266249834, None, 82.8500132700269, 85.5100239209813, 84.4570638190002, None, None, None, None, None, None, 90.8287902050359, None, None, None, 93.9079768680377, 90.0682492970299, None, 99.5593229220373, None, None, 101.26551989301, None, None, 106.390385896019]"
CCOC(=O)C1(N)CCC1,"[89.3848919959717, None, 99.1288517479827, None, 86.2906451170079, 81.9112598060429, None, None, None, None, 101.445614976019, None, None, 95.3123420099876, None, 98.4341992849887, None, None, None, 99.4049557080347, None, None, None]"
C#Cc1cccc(=O)[nH]1,"[None, 137.600173519945, None, None, None, None, None, None, None, 125.796729230033, 115.95299554706, 109.874315864033, 114.573103256012, 98.4141189970394]"
CC(=O)[C@@H]1CON=C1C,"[None, None, None, None, None, None, None, None, None, 93.8916616340075, None, None, None, 91.0829313500006, None, 87.3680780699986, None, None]"
CCCCn1nnc(N)n1,"[89.4143849190399, 89.2418199440119, None, 86.1802035330014, None, None, None, 115.916600025045, None, None, 100.248955313044, None, None, 97.0907025160278, None, 97.8242605369949, None, 90.8683232720431, None, 97.0894474979953, None]"
CCCn1nnc(N)n1,"[90.9919425450163, None, 86.3220205670001, None, None, None, 115.938562840025, None, None, 100.334296537043, None, None, 97.5720019190254, None, 91.1406621780332, None, 97.0907025160278, None]"
C[C@@]12CCC[C@@H](CO1)O2,"[None, None, None, None, None, None, None, None, None, None, 102.760246331017, None, None, 99.4087207620252, None, 96.630738419012, None, 98.788741870021, None, None, 94.5781564800221, None]"
CC(C)=C1NC[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, 84.9490308750066, None, None, None, None, None, 80.5997659960011, 93.3407087320075, None, None, 88.9274379350209]"
CN(CO)CCO,"[80.4861868670025, 81.2937909499967, 92.7665379969946, None, 81.8453713609952, 97.4308123939895, 93.7981627930296, None, None, 94.5260732330109, None, 103.599225864003, 88.2635334130206, None, 92.5613425540133, None, 105.961797248995]"
CC(=O)[C@@H]1C=CCC(=O)C1,"[85.241450069053, None, None, None, None, None, None, None, None, None, 94.6885980640287, None, None, None, 108.377706899031, 107.971081067023, 79.3102350010109, None, 91.0026101980251, None]"
C[C@@H]1O[C@@H]1/C=C/C(=O)O,"[None, None, None, None, None, None, None, 112.986760504023, None, 98.4423569020395, None, None, None, None, 108.644398224035, 112.894516681006, 113.978224724016]"
CCc1cc(C)cc(N)n1,"[80.0651283280312, 97.7483319480082, None, None, 102.666747490039, None, None, 106.778186458039, None, None, 100.555807214018, None, None, None, None, 113.036961224039, 91.2222383480056, None, None, 112.558171857035, 96.7618878000376, None]"
CO[C@H](CO)c1ccco1,"[87.4007085379875, None, None, 98.0802842090262, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CONCCCN,"[53.8214469300157, 54.7878107900014, 69.3096240680058, 84.404980571989, 81.7688152630101, 86.5642390410306, 95.1002439680238, None, None, 78.8044627470394, 93.7078014970437, None, 98.3275227549727, None, 90.0745243870141, None, 97.9623125170387, None]"
CC[C@](C)(C#N)OC,"[91.2372985640033, None, None, None, None, None, 86.5937319640275, 99.9897940960206, None, None, 99.0491581050413, None, 101.433692305049, None, None, 95.8312919530329, None, None]"
CCC(CC)(CN)OC,"[None, 83.9669792899891, None, None, None, 86.8340679109914, 85.2201147629999, 82.9309619309653, None, None, None, None, None, None, None, None, None, None, 89.4055997929908, None, 99.5066121660277, None, 94.0956020590277, None, None]"
C[C@@]12CCOC(=O)[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, 98.3739584209982, None, None, 96.0151520900324, None, 90.4522848050234, None, None, 107.760865552019, None]"
CO[C@@H]1C(=O)N[C@H]1C,"[None, None, None, None, None, None, None, None, 96.2529780010383, None, None, None, 108.168746402024, None, 100.081410410039, None, None]"
COC(=O)[C@@]12C[C@@H]1CCN2,"[85.2088196010641, 100.483643679022, None, None, None, None, None, None, None, None, None, 98.2026484640383, None, None, 108.82637583404, None, None, 94.6515750330508, None, 89.1495761210665, None, 89.1545961930895]"
CO[C@@H](CCCO)C(C)C,"[84.6616317529831, None, None, 90.5451561370029, 87.8587901080438, 98.347603043029, None, 87.0078879040519, None, 96.6959993550256, None, None, None, 96.8654267850258, None, 96.5491622490396, None, 93.3626715470233, None, 106.045255946034, 93.4994685090347, None, None, None, None, None, None]"
CC(=O)/C=C(/C)C1CC1,"[None, None, 92.4697262399949, None, None, 100.503723966971, None, None, None, 93.3319236060296, None, None, 103.139889276022, 84.9440108030192, None, None, 91.2429461450247, None, None, None, None]"
CCc1cc(CN)on1,"[81.46823845202, 107.20112752397, None, None, 102.716320700985, 75.3142576890053, None, None, None, 100.424657832993, None, None, None, None, 119.426885370993, 78.9174143670039, None, 99.3208695019973, None]"
C[C@@H]1CCC[C@@H](CO)O1,"[None, None, None, None, None, None, 95.956793753037, None, None, 99.2367832960669, None, None, None, 98.2039034820708, None, 96.7687903990558, None, 98.6670051240787, None, None, 93.8922891430773, None, 104.576884886032]"
CCCCC[C@@H]1OC1(C)C,"[89.6427981949983, 87.8518875089899, 88.2528657600119, 85.624230559014, None, None, None, 94.3302904250059, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCCNC,"[None, 124.623287399999, 78.2252719400393, 81.8365862349817, 82.9259418590136, 81.9219274589803, 131.561654412996, 88.2421981070032, None, 98.7347760960146, None, 89.5430242640005, None, 92.3115939720018, 91.5805459869927, None, None]"
CCCCN[C@H](C)CN,"[88.2202352919873, 87.6015114179799, 79.3635732659833, 82.3191406559762, None, None, None, 87.728895745015, 100.136003693008, None, None, 96.0565676839992, None, 97.447755137018, None, 88.9481457320043, None, 92.7627729430041, None, 100.138513729002, None, None, 91.4330813720083, None, 98.4279241950046, None]"
C[C@H]1C(=O)N(C)[C@H]1C=O,"[None, None, None, None, 97.455285244999, None, None, None, None, 99.9483785019825, None, None, None, 91.9777591840243, None, None, None, 87.8380823110247]"
C=C[C@H]1[C@@H](C)C(=O)N1C,"[None, None, None, None, None, None, None, None, None, 109.789602148998, None, 106.661469784012, None, None, 99.7984038510044, None, None, 91.5541906090236, None, None]"
C=C([C@H](C)O)[C@H](C)O,"[None, None, None, None, None, None, None, 110.467311869034, None, None, 101.027066473041, None, None, 104.868049062046, None, None, None, None, None]"
CC(C)(C)N(N)CCC#N,"[90.1786908810364, None, None, 62.3624719290675, 64.2569216000643, 66.2021995000397, 75.1849908350106, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CCN(C)C1=O,"[89.3014332990041, None, None, None, None, 96.3979325799934, None, None, None, 99.1313617840121, None, None, 96.5736351000135, None, None, 95.6926124640263, None, 90.7472140350278, None, 92.0028595440322, None, None]"
Cn1cnnc1CN,"[88.2396880710452, None, None, None, None, None, 78.2974354750354, None, 95.4667092240616, None, None, None, 79.5857114520288, None, 100.838813773053, None]"
C[C@H]1CC(=O)[C@](C)(C=O)C1,"[None, None, None, None, None, None, None, None, None, None, 100.767277747055, None, None, None, 89.7174717660595, None, 99.9690862990372, None, None, 88.9067301380375, 98.8464726980179, None]"
C=C(C)OC(=O)[C@H](C)O,"[None, 104.686698960969, None, None, None, None, None, None, 113.041981296026, None, 89.7582598509921, None, None, None, 101.574881830014, None, None, 108.233379829003]"
CCC1=CC(=O)C(C)(C)C1,"[None, 103.931178124986, None, None, None, None, 78.2528823359696, None, None, None, 101.118055278026, None, None, None, None, 115.737132450998, None, None, None, None, None, None, 85.4861785790059, None]"
CC1([C@H](O)CCO)CC1,"[98.5917040439834, None, None, None, 89.0240743210266, 97.447755137018, None, None, None, 97.9968255120229, None, None, None, 105.198118796033, 98.6613575430216, None, 92.0762780970252, None, 104.564334706028, None, None, None, None]"
CNC(C)(O)O,"[85.8187583489152, 87.9987246149758, 87.7709388479802, 101.889891348003, None, 92.4364682630076, None, None, 96.0910806789477, 102.442099268036, None, None, None, None]"
CC/C(C)=C/C(C)=O,"[73.7812532019877, 94.4702249319736, 96.7173346610074, None, 96.3590270219846, 82.6027747240448, None, 100.165496616041, None, None, 82.1829712030346, None, 85.9919508330487, None, None, None, 94.751976473047, None, None]"
CCC(CC)NOC,"[None, 84.0284751719765, None, None, 69.3497846440115, 56.017100921001, 53.2378635600266, None, None, None, None, None, 93.5164112520276, None, None, None, None, None, 79.5656311640082, 95.3236371719948, None, None]"
CC(C)=C=CCN(C)C,"[None, None, None, None, None, 68.2541539299954, 80.4993645560406, None, 89.932079844017, None, None, None, None, None, None, 80.6976574000393, None, 91.5805459870284, None, None, None, None, None]"
C=CCCCNN,"[None, 99.1414019280224, 74.057357162004, 81.0810653989987, 66.8284534819923, 66.0045341650037, 109.555541292018, None, 105.547013800008, 83.9820395060224, None, 97.0586995570016, None, 90.2891324650073, None, 77.1754493830146, 80.0312428420097, None]"
C#CCCCNN,"[None, 124.596304512996, 77.8952022059809, 82.0913548890162, 67.0650243750014, 66.1137207310134, 131.573577084001, 88.337579475012, None, 98.3256402280131, None, 90.8858935239987, None, 77.069400361997, 80.2684412440172, None]"
C=C(C)CNN,"[None, 104.138256094998, 89.711196676004, 55.2879354630228, 67.8927087460162, 110.401423424022, None, 88.7140848750245, None, None, 78.8301906160101, None, 78.3181432720188, 80.3864129360047, None]"
CO[C@H]1C=CO[C@@H]1CO,"[88.3670723979732, None, None, None, None, None, None, 97.4207722499792, None, 94.3773536000297, None, None, None, 116.538461444008, 112.871298848029, None, 93.5735145710261, None, 103.707157412052]"
C/C=C(\C)[C@H](O)C#N,"[101.65708550902, None, 102.748323659976, None, None, None, None, 85.9687330000003, None, None, 106.143774859, 88.448648568017, None, None, None, 105.998820280009]"
CC(C)=C[C@H](O)C#N,"[None, None, None, None, None, None, None, 88.0721431680402, None, None, None, None, None, 110.223210868009, None, 104.840438666044]"
CCOC(=O)CCNO,"[90.1310001969785, 96.331416625983, None, None, 93.8991917419885, 81.5021239380058, 70.895339311033, 65.7365878220024, 101.460047683054, None, None, 96.1262211830373, None, 93.6306178900246, None, 94.9816447670378, None, 81.7857580060387, 72.2124807020248]"
Cc1cc(N)cc(CO)c1,"[102.081281593019, None, None, 105.826882814015, None, None, 98.3432104800044, 84.4413760939685, None, None, 89.7532397789691, None, None, 112.006591446036, 92.6404086880277, None, 112.127073174017, 83.2691892820387, None, 102.268279275011, 111.86163686701]"
CC(=O)C[C@H](C)CC=O,"[84.4683589810074, None, 84.6151960869933, None, None, None, 84.6402964470013, None, 95.0833012249952, None, None, 91.3489951660066, None, None, 100.865169151022, None, None, 90.3161153520105, None, 87.6046489630077]"
NCCCCCON,"[86.4920755059988, 81.1406787539909, 87.6184541609728, 88.3043214980247, None, 57.4308786979985, 57.7502807790125, 100.023052073008, None, 90.319880406001, None, 97.528703797992, None, 96.143791434993, None, 98.0219258719952, None, 94.1966310080223, None, 82.9937128310208, None]"
Cc1cnc(C(N)=O)[nH]1,"[112.590174815989, None, None, None, 111.682169292999, None, None, None, None, 88.5371273370433, None, None, 116.019511501035, 118.793101281059, None, None]"
CC[C@H](C)[C@H](O)[C@H](C)O,"[87.9152659180082, None, None, None, None, None, None, None, 99.5172798190008, None, None, 95.7446957110018, None, None, 99.0773960100056, None, None, None, 103.154321983021, None, 100.732764752, None, None, 104.51099644102]"
Cc1cnn(CO)c1,"[110.090178959988, None, None, None, 96.4029526520164, 92.6335060890095, None, None, 90.7597642150318, None, None, 115.111505978009, None, None, 104.799023072042, 118.262228667008]"
CCO/C=N/O,"[90.5859442219356, 66.2392225309819, 103.160597073005, None, 63.9582273160337, 101.516523493018, None, None, 96.4048351790473, None, 111.163219350025, 90.6737954820348]"
CN(C)C(=O)[C@H](N)C(N)=O,"[98.3814885290148, None, 96.3182389370162, None, None, None, None, 106.887373024013, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C[C@H](O)[C@H](O)CCO,"[None, None, None, None, None, None, 88.9161427730138, 95.9229082670156, 91.2046680960143, None, 107.926527928029, None, 107.903937604014, 98.2597517830011, None, 92.7834807400232, None, 105.39076405901]"
N/C=C/CC(=O)C(=O)O,"[104.954645304006, None, None, None, None, 83.5685110749964, None, 109.644647570007, 88.755500469027, None, 105.477987810004, None, 67.3725037850099, None, None]"
NC[C@H](CO)CCO,"[88.1273639600077, None, None, 94.5361133770213, None, 84.6735544240243, 94.2920123759955, 99.1865825760153, None, 90.5031130340377, None, None, 92.5858154050229, None, 103.429798434039, 93.2139519140065, None, 93.1637511940262, None, 103.070235777019]"
CC[C@H](N)[C@H](N)CC,"[88.0846933480085, None, None, None, None, None, 88.0890859109974, 99.585050791008, None, None, 96.2335252220161, None, None, 99.0817885730302, None, None, 99.049785614004, None, 96.2404278209987, None, 99.6114061690128, None, None]"
CCCNCC[C@@H](C)O,"[89.5361216650179, 82.0838247809995, 83.8050819680055, 86.0559567510298, 85.2941608250269, None, None, None, 99.3233795380266, None, None, 97.2820927610083, None, 91.7098128410231, None, 93.002481381041, 90.8275351870391, None, 99.4865318780428, None, None, 101.268657438038, None, None, 106.613151591027]"
C/C=N/Cc1ccco1,"[92.0034870530307, None, 60.1323049430267, 97.4540302270379, None, None, None, None, None, 90.8720883260336, None, None, 96.1444189440271, 74.6541182210311, None, 118.382710395025, 118.238383325033, 117.735748616018]"
C#CC(=O)N[C@H](C)CC,"[None, 117.40756140899, None, None, None, None, None, 90.0582091530196, 131.43489759503, 108.727856921003, None, 100.648051037035, None, None, 97.5901996800151, None, None, None, None]"
CC1(CC(=O)O)CCC1,"[89.3302987130025, 84.2135903270085, 95.4635716789982, None, None, None, None, None, None, 100.336806573001, None, None, 92.4803938930037, None, None, None, None, 98.3199926470274, None, None, None]"
CC(C)N1CCN=N1,"[81.7198695610267, None, 78.4700004500278, None, None, None, None, None, None, None, None, 88.7498528880412, None, None, None, None, None, 79.4162840220285, None]"
CCCN1CCN=N1,"[89.3924221039884, 80.2345557579958, 79.7074481980425, None, None, None, None, None, 99.4162508700062, None, None, 97.0837999170095, None, 89.6195803620213, None, 86.985925089036, None, 79.0749191260343, None]"
CC(C)C[C@H](C)CN,"[86.9821600349742, None, 85.2420775780158, None, None, None, 86.5629840230337, None, None, None, 94.8423377690329, None, None, None, 96.463193516007, None, None, 99.2581186020131, None, None, 89.9628277850107, None, 97.8845014010211, None]"
C=CC1(C(C)=O)CC1,"[None, None, None, 85.1165757779759, None, None, None, None, 109.29010498501, None, 103.975731264016, 94.9195213760163, None, None, None, None, None, None]"
CC(=O)C1(C#N)CC1,"[89.354144054978, None, 89.1031404550054, None, None, None, None, None, 94.8887734350226, None, None, None, None, None, None]"
CCOC(=O)C1=C(C)CC1,"[89.4947060710155, 94.4771275309919, None, None, 107.815458834988, None, 107.625323607969, None, None, None, 101.45942017402, None, None, 95.5401277770189, None, 85.1485787370378, None, None, 88.2202352920229, None, 92.8085810999955, None]"
Cc1c(N)c(=O)[nH]n1C,"[97.1484333440247, None, 111.91811267701, None, None, None, None, None, None, 83.6657749700005, None, None, 83.1738079140299, None, 74.8072304170013, None, None, None]"
Cc1ncc(CCCO)o1,"[112.562564419952, None, None, None, 112.275165297964, 76.1726900010138, 87.8970681569828, 96.2153274609907, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C[C@H](O)CCCO,"[None, None, None, None, 89.3284161860073, 86.0465441160179, 94.8479853499829, 86.9238016980145, None, 105.216316557023, 94.8297875890289, None, 94.9069711960124, None, 93.4900558740228, None, 103.982633862998]"
CCNc1ccncc1N,"[82.698156092018, 72.1007840999858, 104.413105036982, None, None, None, None, None, None, None, 100.794260634023, None, None, 90.5382535380204, None, 86.3452383999771, 111.82524134503, 106.104241792028, 105.562074016006, 84.0912260719965, None]"
CCCCc1cnc[nH]1,"[88.0589654790378, 87.2764617560159, 75.5401609290056, 110.016132897996, None, None, None, None, None, 98.3425829710417, None, None, 95.7622659630288, None, 96.5886953160111, None, 85.9047270820192, None, 115.602218016018, 114.965296381021, 93.393419488017]"
CNCCNC(C)C,"[81.2912809140744, 82.4741353790842, 72.1616524730818, 82.3611837591197, 82.3969517721007, 81.6979067461178, None, 91.4908122001123, None, None, 91.6847124810151, 89.0303494111178, None, 87.8493774731032, None, 92.2049174420928, 89.7017840410991, None, None, None, None, None, None]"
CCNC1CCC(=O)CC1,"[81.9827958319693, 83.0853291449679, 82.7050586910006, None, None, None, None, None, None, None, 100.52694180002, None, None, 89.9239222270019, None, 93.1581036130048, 90.0356188290409, None, None, None, None, None, None, None, None]"
COCCCC1=CCCO1,"[84.0322402260027, 85.0946129630314, 85.9975984140344, 75.9561993960253, 107.070605652049, None, None, None, None, None, 95.1171867110523, None, None, 92.2206051670532, None, 98.3124625390464, None, 84.5361299530503, None, 117.075609148043, 81.7311647230339, None, 92.2971612650383, None]"
N#CC[C@H](O)CC(=O)O,"[None, None, None, None, None, 98.0727541010096, None, 114.316452075018, 93.6626208490151, None, None, 113.136107646002, 96.4060901970084, None, 115.862006742004]"
CC(=O)CC/C=C/C=O,"[None, None, 84.0692632570162, 66.8654765130059, 101.608139807001, None, 98.286734669933, None, 95.0343555230118, None, None, 90.6907382250277, None, None, None, 106.548518164012, 111.598083087033, 89.270057849012]"
C#CC[C@H](C)CC(C)=O,"[None, 126.176372174966, None, None, None, 84.960326036978, 85.4698633449757, None, 131.431760050002, 89.3014332990041, None, None, None, None, None, 91.0917164760141, None, 95.1309919090175, None, None]"
Cc1ccc(N(C)C)nc1,"[104.768275131048, None, None, None, 96.7003919180145, 76.0020075530523, None, None, None, None, 88.4674738380765, None, None, 109.856745612006, 109.97283477707, 89.7281394190682, None, None, None, None, None, 104.997943425039]"
COc1ccc(ON)cc1,"[63.6940460270229, 101.23728198801, None, None, None, 72.5839660300143, 34.8531048780373, None, None, None, 96.0898256610222, None, None, 113.090926998045, 112.870043830032, 83.2842494980007, None, None, None]"
Cc1noc(CCN)n1,"[112.864396248975, None, None, None, None, None, 86.932586824028, None, None, 93.4756231669879, None, None, 88.8778647240391, None, 90.7296437830365, None, 98.7322660600209, None]"
CO[C@H](CO)CCCCO,"[83.5867088360218, None, None, 96.2931385770083, None, 86.8152426410032, 86.8547757080104, 85.2998084060127, 95.0023525640212, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCOC1=CCCCC1,"[97.3523737690092, 86.323903094031, 64.6240143650292, 101.81459026805, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC1=CCOC1=O,"[89.7507297429755, 77.0988932849939, 111.096075886981, None, None, None, None, None, None, 100.03246470802, None, None, 97.599612315027, None, 86.418029444043, None, 114.861129886999, 78.729789176014, None]"
ONCc1ccccn1,"[65.2973315220057, 60.7183983490094, 93.778082505009, None, None, None, None, None, None, None, 80.7139726339981, 78.9732626680056, None, 112.192961618994, 110.494922265, None, 106.147539913026]"
CCC(CC)n1ccnc1,"[None, 84.3296794920008, None, None, 85.2596478300071, None, None, None, None, None, None, None, None, None, None, 93.9362147730377, None, None, None, None, None, 119.327738949065, 115.251440485012, 115.457263437027]"
CON(C)C(=O)CC(C)C,"[53.8660000690102, 59.7275616380498, 75.0601165440762, 74.298320618002, None, 87.5569582790568, 83.0884666900313, 88.1763096619198, None, 96.7493376200692, None, None, 92.9240427559537, None, None, 92.5036117260164, None, 94.7017757530667, None, None, None, None, None, None]"
CO[C@@H]1C[C@]1(C)C(N)=O,"[None, None, None, None, None, None, 101.153195782008, None, None, 96.5717525730182, None, None, None, 107.456523687003, None, 98.928048868026, None, None, 113.000565702023, None]"
C[C@H]1C[C@@]1(N)CC(=O)O,"[None, None, None, None, None, 92.989931201037, None, 113.107869741002, None, 97.7596271100154, None, None, None, 107.456523687038, None, 95.9467536090267, None, 92.8656844190297, None, None]"
C[C@H](O)CC[C@@H]1CO1,"[None, None, None, 89.1985218230142, None, None, None, None, 101.352116135005, None, None, None, 106.344577739028, 98.0821667360215, None, 95.7754436520312, None, None, 103.457408830005, None]"
CC[C@H](C)OC(=O)C(C)=O,"[91.2906368290113, None, None, None, None, None, 79.7043106530147, 86.6075371619926, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](O)C(=O)CO,"[90.974372293025, None, None, None, None, 85.2703154830158, 90.1441778859809, 99.5153972920055, None, None, 97.8393207529925, None, None, 107.536217330015, 78.316888254022, None, 107.845579266983]"
CC(=O)[C@H](O)C(=O)CO,"[None, None, None, None, None, None, 83.4825423420351, 88.6820819159983, 94.1683931030223, None, None, None, 109.740028938016, 75.8043422180163, None, 108.572862198038]"
CC[C@@]12CCCC[C@]1(O)C2,"[87.049303497983, None, None, None, None, None, None, None, None, None, None, 100.127846076029, None, None, 97.4590502990252, None, 95.0964789139976, None, 96.1933646460105, None, 97.5048584560522, None, 94.6653802310516, None, None, 107.009737279025, None]"
C=CC(=O)C(O)(O)C=O,"[None, 97.7113089169947, None, None, 76.8240443430101, None, 57.0148402310145, None, 110.639249335028, None, 104.618300479999, None, None, 89.7130792029992]"
C=C(CN)c1cnc[nH]1,"[None, None, None, 125.268366652012, None, None, None, None, None, 111.075368089997, None, 81.0609851110137, None, 101.226614335001, None, 115.028674790004, 115.223202580012, 93.1932441170231]"
C#C[C@H](C)[C@H](N)C(=O)O,"[None, None, None, None, None, None, None, 112.104482850003, 131.684018668008, None, 101.006986185021, None, None, None, 104.76513758602, None, None]"
C=C1CC2(O)CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 85.8024431150278, None, 103.752965569008, None, None, None, None, 102.769031457031, None, None, None, None]"
C=C(CCCC#N)C(=O)O,"[None, 104.296388363027, 78.5089060080366, None, None, None, 102.89265073004, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CC(=O)OCCO1,"[90.6662653741252, None, None, None, None, None, None, None, None, None, 99.9634387181585, None, None, 98.2365339501311, None, None, 96.1921096281207, None, 95.8808651641217, None, 95.6386466901269, None]"
CCC(C)(C)[C@@H]1C[C@H]1O,"[88.2296479269992, 82.7985575319785, 85.2646679019944, None, None, None, None, None, None, 99.0039774570126, None, None, 97.0223040350221, None, None, None, None, None, None, None, None, 106.730495774016, None, None, 90.6643828470229]"
C=C(C=O)C(C)(C)CC,"[None, 93.1380233249841, None, None, 75.9856923189865, None, 74.0956352109787, 89.6867238249944, 109.975344813028, None, 89.2047969130341, None, None, None, None, None, None, 97.652950580035, None, 99.1144190410192, None, None]"
COC(=O)[C@H](O)CN,"[None, 101.857888389013, None, None, None, None, 89.1389084680221, None, None, None, None, None, None, None, 99.4840218420491, None]"
CCOCc1ccc[nH]1,"[87.8249046220223, None, 71.8535455540036, 106.024548149015, None, None, None, None, None, 101.336428410009, None, None, 93.9443723900172, None, None, None, None, None, None, 93.2597600710335]"
COC(=O)c1cnon1,"[96.2962761220003, 102.764011385008, None, 109.930164165035, None, None, None, None, None, None, None, None, 119.783310482984]"
C/C=C/[C@H]1C[C@]1(C=O)CO,"[None, None, None, None, None, None, None, None, 94.2330265300018, None, 86.0609768230528, None, None, 106.700375342021, 106.204015723062, None, 109.329638052017, None, 90.1479429400427, 92.9290628280123, None, 105.703263541042]"
CCc1nnn(CC)n1,"[82.0875898350257, 112.067459818989, None, None, None, 101.70916875596, 85.9524177659701, None, None, 100.721469589992, None, None, 89.3459864380343, None, 91.7455808540041, None, 102.12332469602, None, None]"
CCc1nnn(C)n1,"[82.1057875960154, 112.253829991983, None, None, None, 101.36215627898, None, None, None, None, None, 89.3428488930422, None, 94.775194306024, None, None]"
O=CC#CO,"[None, 110.976221667998, None, 128.461759952975, None, 70.0268668550141]"
C=C(C=O)COC(C)C,"[None, 97.4697179519983, None, None, 74.8323307770092, 90.4616974399996, 86.1067849800084, None, 111.020147297994, None, 90.454794841017, 82.5939895979956, None, 93.499468508999, None, None, None, None, None, None]"
CCON(OC)C(=O)NC,"[90.1284901610205, 55.0865050739607, None, None, 51.1432385180003, 63.4185695759694, None, None, 96.4337005930101, 101.264264875013, None, None, 95.8570198221106, None, 97.8926590178935, None, None, 106.119302008026, 92.9880486740061, None, None]"
CCNC(=O)N(OC)OC,"[84.0805584189521, 96.9764958779951, 100.893407055951, None, 63.3250707349914, 43.1004556649746, 51.5235089720389, None, None, 101.113035205967, None, None, 91.8547674200138, None, 106.508357587971, 97.9127393059855, None, None, None, None, None]"
COCCC(=O)C(=O)O,"[91.79578157402, 85.1278709400187, 78.4718829769874, None, None, 83.5415281880289, None, 110.288471803986, 96.0772754810539, None, None, 93.8276557160265, None, 88.3733474880287, None, None]"
COOc1ccccc1,"[68.735453332993, 19.0612133840292, 83.0445410600352, None, None, None, None, None, None, 97.6416554180279, None, None, 112.329758580934, 110.846954814003, 112.117033030043, None, None]"
CNCCCCC(=O)NC,"[81.1394237359941, 83.633772010903, 82.901469008004, 90.3945539770265, 87.4264364069939, 90.1435503770181, None, 99.1840725399503, 99.6509392359844, 91.6608671390039, None, None, 91.5052449070045, 90.107154855003, None, 96.2002672449931, None, 94.8279050619623, None, 90.6348899240261, None, 109.320852925968, 91.6709072830143, None, None]"
CN1CCC=CCC1,"[80.0745409630431, None, None, None, None, None, None, None, 91.4732419480853, None, None, 89.929569808059, None, 84.2330431060664, None, 106.099849229075, None, None, None, None, None]"
C[C@H](CN(C)C)N=C=O,"[None, None, None, 79.6409322439964, None, None, None, None, 101.736151642999, None, None, None, 91.7198529849977, None, 91.6702797740159, None, None, None, None, None]"
CC1=C(CO)C(=O)CC1,"[106.166365182978, None, 105.929166781006, 84.4281984050018, None, None, None, None, None, 86.8121050960112, None, None, None, None, None, 91.7888789750018, None, 83.7373109960339, None]"
COC1(C(C)=O)CCCC1,"[81.9815408140081, 72.602163791004, 77.0537126369653, 84.6208436679791, None, None, None, None, None, None, 93.491938401018, None, None, 93.6180677100206, None, None, None, None, None, None, None, None, None, None]"
C=CCN1CCC[C@H]1CO,"[None, 91.7926440290279, 66.1494887439944, None, None, None, None, None, 97.9171318690458, None, 109.692965763063, None, 107.504841880059, 76.6765797280614, None, 91.0892064400918, None, 96.3370642070757, None, 96.3640470940433, None, None, 92.7320250020461, None, 105.49430304407]"
CC(=O)N1C(=O)CC[C@@H]1C,"[91.2536137979977, None, 102.595838972969, None, None, None, None, None, None, None, 96.5905778430064, None, None, 92.6410361969905, None, 97.2475797660241, None, None, 101.278697582012, None, None]"
CC(=O)N1C[C@H](C)CC1=O,"[91.3000494639518, None, 102.376838331879, None, None, None, None, None, None, None, 96.3910299810465, None, None, 94.2913848670328, None, None, 100.811203377016, None, None, 93.2014017340025, None]"
C[C@H](O)C(=O)[C@@H](O)CO,"[None, None, None, None, None, None, None, 98.3651732950203, 100.96870813601, None, None, None, 107.870052118029, None, 105.830020359043, 94.6798129380152, None, 107.042995256012]"
CCCN1CCOC(=O)C1,"[89.0265843569846, 82.2162291799863, 80.9103829510016, None, None, None, None, None, None, None, 100.666248798025, None, None, 96.7769480160352, None, 92.9422405170147, None, 91.4462590610464, None, 95.9429885550362, None, 78.4925907740064, None]"
CC[C@@H]1OCCC[C@@H]1O,"[91.8133518260113, None, None, None, None, None, None, None, None, 100.098353152996, None, None, 97.7941401049996, None, None, 95.2012729170184, None, 97.9158768510133, None, 99.0033499480142, None, None, None]"
CC[C@H](O)CNC=O,"[90.3650610540296, None, None, None, None, 99.3911505099982, None, 99.6496842180232, None, None, 97.79225757804, None, None, 104.831653540031, 92.6115432740293, None, 108.873439009028, 95.1761725570104]"
CCNC1CNC1,"[82.7370616499911, 82.2777250620094, 85.7428297600356, None, None, None, None, 100.399557473056, None, None, 89.9803980370377, None, 92.789755830043, 92.5952280400348, None, None, 92.508004289041, None, None]"
Cc1cc(CN)nn1C,"[110.373813028021, None, None, None, None, None, None, 91.5428954470521, None, 89.4338376980265, None, None, None, 79.9998673920533, None, 99.541752670046, None, 92.2243702210437, None, None]"
CC/N=N/C(C)(C)OO,"[79.244974065033, 52.2890699519966, None, None, None, None, 59.1427232499569, 47.6172654470207, 101.24983216805, None, None, 83.4078687710453, None, None, None, None, None, None, None, None]"
CCC/N=N/C(C)(C)OO,"[90.8896585780249, 78.0545894919708, 53.0722011839812, None, 55.1097229069734, 70.4611030829522, None, 59.637827850991, 47.269625460971, 100.077645356013, None, None, 97.6642457420065, None, 84.5398950070051, None, None, None, None, None, None, None, 87.4766371270099]"
CC(=O)C#CC=C(C)C,"[None, None, 109.759481717002, None, 141.731692776037, None, None, None, 94.8122173370376, None, None, None, None, None, None, None, None, None]"
CCCCc1conc1C,"[89.3767343789923, 87.2927769900104, 78.1800912920107, None, None, None, None, None, 109.65343269602, None, 100.233895097046, None, None, 97.1233329840524, None, 98.2566142380447, None, 87.9033432470383, None, 116.803270242018, 92.4822764199989, None, None]"
CC(=O)O[C@@H]1CC[C@H](O)C1,"[95.4183910310053, None, 99.9408483939301, None, None, None, None, None, None, None, 97.3316659720258, None, None, None, 95.781091233017, None, 95.555815502015, None, None, 104.403064893043, 98.2453190760376, None]"
CCC[C@H](N)c1ncc[nH]1,"[88.1305015050355, 88.7548729599929, None, None, None, None, None, None, None, None, 100.038112289006, None, None, 95.9442435730331, None, 97.45716777203, None, None, 98.5421308330016, None, 115.517504301018, 118.873422433034, 95.6442942710056]"
O=C1CC[C@H](CCO)N1,"[None, None, None, None, None, 87.0725213310314, None, None, None, 94.2537343270208, None, 96.4186403770124, None, None, 98.6569649800327, None, 93.0865675870427, None, None, 106.318222361023]"
CCCCN1CC(CO)C1,"[89.191619223996, 87.4772646359726, 81.2555129009863, 81.430587911901, None, None, 88.2032925489944, 94.7563690360002, None, None, 100.203147156017, None, None, 97.0254415799785, None, 97.2946429410123, None, 90.8545180740066, None, None, None, 99.0058599840436, 92.9227877380282, None, 102.67427759802, None, None]"
COC/C=C/C#N,"[87.3498803089732, 69.4031229090195, 100.814968431006, None, None, None, None, None, None, 75.5972642480398, None, None, 107.108256192026]"
CC1(O)COC(C)(C)OC1,"[91.9840342740084, 100.125336039999, None, None, None, 85.5589696230361, None, None, None, None, 101.317603140057, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(O)/C=C\C(=O)C=O,"[None, 89.8072055530112, None, None, None, None, 59.8436508030064, None, 110.184932818998, None, 82.4051093890088, 101.042754198002, 102.425156525007, 83.9086209530295]"
COCCOCCC(=O)O,"[None, 85.40146486397, None, 89.2311522910032, 85.0569624230551, 82.9083716069866, 95.4629441700355, None, 112.285832951009, 95.5533054660213, None, None, 94.8134723550344, None, 92.531222122018, None, 94.4306918650021, None, 93.5615918999848, None, 114.544237842014]"
COC(=O)/C(C#N)=C(/C)O,"[None, None, None, 114.595693580027, None, None, None, None, 125.140354816014, None, None, None, 91.8597874920011, None, None, 100.388262311013]"
C#CCCCON,"[None, 124.32020055298, 78.7486144460021, None, 57.3461649829984, 55.7541746500228, None, 87.6824600789539, None, 98.7705441089956, None, 93.8533835850329, None, 82.0336240610193, None]"
CCNC1(C)CNC1,"[82.0524493309718, 81.6339008279584, 84.6760644599823, 85.0707676209846, None, None, None, None, 100.552042159921, None, None, 90.0029883610163, None, 93.0319743040022, 99.3547549879117, None, None, None, None, None, None, None]"
CNC1(C)CNC1,"[81.6539811160147, 84.9352256770057, None, None, None, None, None, 91.2423186360263, None, None, 92.9654583500274, 99.320869502033, None, None, None, None, 93.6180677100206, None, None]"
CNC1(C)CN(C)C1,"[81.8811393739406, 85.7553799400039, 85.6876089680323, None, None, 81.524086752986, None, None, 91.2253758930334, None, None, 93.1788114100238, 99.3371847360275, None, None, None, None, 91.6495719770325, None, None, None, None]"
C[C@@H](O)[C@H]1CC(=O)NN1,"[None, None, None, None, None, None, None, None, None, 99.7218477530194, None, None, None, 104.681051380054, None, 95.2495911100391, None, 78.1342831350193, 75.0074057880309]"
OC[C@H](O)C1CCCC1,"[97.1854563750026, None, None, None, None, None, None, None, None, 102.970461846021, 93.3287860610375, None, None, 103.959416030021, 93.5898298050205, None, None, None, None, None, None, None, None]"
N[C@H]1C=C[C@@H](CO)O1,"[None, None, None, None, None, None, None, None, 102.165995308019, None, None, 114.617656395007, 114.62644152102, None, 93.5747695890229, None, None]"
C[C@H](O)c1nncn1C,"[None, None, None, None, None, None, None, None, None, 101.055304378006, None, None, None, 105.350603483005, None, 95.4667092239903, None, None]"
CC[C@]1(CC(C)=O)CO1,"[88.3356969480168, None, None, None, 85.4202901339582, None, None, None, None, 99.3786003299942, None, None, 95.3029293750114, None, 92.9177676660052, None, 95.0625934280118, None, None, 102.539363163004, None]"
COc1ccc(C(=O)O)[nH]1,"[52.5306609170643, 108.365156718991, None, None, None, 119.702989331045, None, 110.132222063024, None, None, 97.9434872470506, None, None, 118.439186205025, 118.554647861019, 109.073614380057, 84.9189104430469]"
C=C[C@H](O)COC=O,"[None, None, None, None, 96.197129700001, 99.6308589479994, None, 110.101474122031, None, 108.634358080025, None, 107.215560231005, 97.492935785011, None, 99.1677573060272]"
CCN[C@H](C)C(=O)OCC,"[83.2145959989625, 85.0619824949711, None, None, None, None, 99.9672037719706, None, 90.2081838039976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1[C@H](N)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, 98.0551838490182, None, None, None, None, 98.6688876510383, None, None, None, None, 102.770286475027]"
CN[C@H](CC(C)C)C(N)=O,"[83.458697000024, None, None, 86.7744545560349, 86.6627579539959, None, None, 103.117298952043, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CNC(=O)C(C)C,"[None, 112.430160021001, 85.8877843390263, None, 85.8909218840184, 81.4048600430016, None, 111.313821510037, None, 109.266259643035, 95.710810225016, 88.5666202600402, None, None, None, None, None, None]"
CCN(C=O)N=O,"[91.4381014439956, 78.9826753030175, 77.2513779720013, None, 51.8673839040268, None, 101.522798583038, None, None, 97.9001891260172, None, None]"
COC(=O)c1cnn(N)c1,"[94.1734131750453, 101.360273752056, None, 116.004451285001, None, None, None, 85.3443615450429, None, None, None, None, None, 116.146268319071, 85.9775181260851, None, 120.288455228064]"
COC(=O)c1cnnnc1,"[None, 103.763633222052, None, 105.159213238024, None, None, None, None, None, None, None, None, None, 107.963550959042, None]"
COC(=O)c1ccnnn1,"[93.0947252039508, None, None, 97.4245373040053, None, None, None, None, None, None, None, None, None, 112.024789207026, 105.736521517993]"
COC(=O)c1ccnn1N,"[95.5539329749841, 101.215946681957, None, 113.061434074941, None, None, None, None, 83.9801569789558, None, 98.3237577009822, None, None, 119.554269697992, 116.732361724983, 88.185094787969, None]"
COC(=O)c1ccn(N)n1,"[None, None, None, 110.021152970019, None, None, None, 84.995466541032, None, None, None, None, None, 120.526908648033, 119.738129835027, 85.7936579889786, None]"
C[C@H](CO)NCC(=O)O,"[None, None, 98.2177086800003, None, 79.4137739859635, 87.3034446430191, None, 110.968064050983, 101.827140448019, None, None, None, 95.3983107430203, None, 104.691719032992, 96.2360352580097, 78.5986397949884, None, None]"
CCNC(=O)n1cccc1,"[None, None, 99.5806582279835, None, 86.772572029004, None, None, None, None, None, None, None, None, None, None, None, 116.24729726803, 117.38371606705, None, None]"
CCNC(=O)n1cccn1,"[83.9996097580137, None, None, None, 106.268021641007, None, None, None, None, None, None, None, None, None, None, None, 120.019253867031, 119.421865299041, 115.33929174504]"
C[C@@H](O)[C@H](O)[C@H]1CO1,"[None, None, None, None, None, None, None, None, 101.490795624012, None, None, None, 106.55542076303, None, 107.701252197027, None, 105.184313598032, None]"
CO/C=C(/C)C(C)=O,"[60.6399597240291, 98.464319716984, None, 104.51664402197, None, 84.7833684989968, None, None, None, None, 105.752209242989, 89.318376041997, None, None, 95.3468550050075, None, None]"
CCCCC/C=C/CCN,"[89.1784415350293, 87.3900408849788, 88.022569956987, 73.9406404879777, 99.5637154849906, None, 99.711807609009, 67.3662286949544, 86.9018388830343, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/NC(C)=O,"[None, None, 99.3961705819142, None, 114.242406012956, 87.2563814679596, 90.8206325880208, None, 95.4836519670188, None, None, None, 107.894524969002, None, 96.8415814430147, None, None]"
COC(=O)[C@@H]1CC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 99.5756381559961, None]"
C/C=C(C)/C=C/CCC,"[101.321368193976, None, 98.4837724960063, 112.085657580015, None, 99.249960984998, 69.6817369049938, 89.5367491739807, 80.5194448440256, None, None, 106.505847552013, 90.0218136310045, None, None, 107.466563831013, 105.609137190994, 79.6911329640123, None, 97.2456972389932, None, 99.7312603879956, None, None]"
CN[C@@H](CO)C(C)=O,"[85.3085935319905, None, None, 98.5603285939913, None, 86.0634868590108, None, 91.9087331940202, None, None, 95.3763479280044, None, 92.4132504300305, None, 106.254216443006, 94.2493417639962, None, None]"
C=CCC[C@H](N)CN,"[None, 98.4153740150006, 74.5355190200095, None, None, None, 87.8067068609969, 109.185310981989, None, 105.253967096999, 83.5471757690146, None, 98.0645964839945, None, None, 100.172399215023, None, 90.328038023016, None, 98.1831956850161, None]"
C[C@H]1CC(=O)O[C@H]1CCO,"[None, None, None, None, None, None, None, 87.602138927014, 96.2259951139994, None, 100.811203377016, None, None, None, 94.8097073009726, None, None, 98.740423677036, None, 93.8891515979069, None, 103.939335742001]"
Nc1c(O)c(=O)c1=O,"[120.559539116022, None, 119.985995890008, None, None, None, None, None, 95.4309412110449, None, 80.5175623170303]"
C=CCN(C)CC(C)=O,"[None, 92.7037870970104, 66.0528523580244, 80.4115132960127, 74.4388826340038, 75.4046189849911, 83.2076934000156, None, 109.700495871009, None, 107.307804054021, 79.2035584710306, None, 92.6253484720301, None, None, 82.3153756020213, None, 94.2763246510351, None, None]"
C[C@H]1C[C@@]1(NC=O)C(=O)O,"[None, None, None, None, 93.0332293220347, None, None, None, 111.105488521993, None, 98.1637429059938, None, None, None, 107.894524969038, None, 104.430675289009, None, None]"
C[C@@H]1C[C@@H](C)N(C)CCN1,"[None, None, None, None, None, 76.11370415502, None, None, None, None, 100.251465349038, None, None, None, 94.6396523620096, None, None, 98.3469755340306, None, None, 89.0755300590394, None, None, 88.7191049470119, None, 91.7443258360072, None, 92.8468591490415]"
CN1C(=O)O[C@@H]2CNC[C@@H]21,"[90.6279873249365, None, None, None, None, None, None, None, None, None, None, 92.9980888179807, None, None, None, 89.4639581299861, None, 92.9171401569711, 89.1809515709872, None, None]"
Cc1cc(CO)n(CO)n1,"[108.579137288022, None, None, 106.989656991004, None, None, None, 92.5481648650109, None, None, 91.5027348710108, None, None, 118.574100640005, None, None, 104.09119292001, None, None, 104.87934422391]"
CCCc1ccn(CO)n1,"[89.6823312620412, 79.0793116889876, 107.248818207956, None, None, None, 95.9856591669642, 92.6517038500349, None, None, 100.482388661025, None, None, 97.3498637330512, None, 88.8860223410541, None, 118.732860417033, 117.857485362031, 90.2320291460444, None, 104.82788848604]"
C[C@@H]1CC(=O)NN=C1NN,"[None, None, None, None, None, None, None, 87.7238756730277, 55.6939337860322, None, None, None, None, None, 93.9067218500409, None, 96.3885199450171, 72.9033681110283, 80.9618386890501, None]"
COC[C@H]1OC=C[C@@H]1OC,"[84.5580927680662, 86.8459905819969, None, None, None, None, None, None, 87.2896394450183, None, 95.8030540480328, None, None, 94.7833519230391, None, None, 113.900413608034, 117.735121107019, None, 94.7457013830272, None, None]"
C[C@@H]1CC[C@@H](O)C(C)(C)C1,"[None, None, None, None, None, None, 86.090469746014, None, None, None, 100.493056313963, None, None, None, 97.4421075560323, None, 96.9087249060235, None, None, 103.476234099993, None, None, None, None, None, None, 97.7935125960012, None]"
C=CC(=O)OCC=O,"[None, 107.68995703502, None, None, 85.740947232969, 80.7371904670108, None, 110.942336182012, None, 111.213420070005, 85.8200133670191, None, 90.3343131130002]"
CNCCCC(=O)NC,"[82.9893202679606, 84.6622592620172, 82.6423077909806, 86.9457645130304, 89.4840384180068, None, 98.953776736961, 98.4354543029856, 91.9150082840044, None, None, 92.3021813369899, 90.7810995210136, None, 95.7264979500121, None, 92.984911129014, None, 107.843696739988, 90.4698550570147, None, None]"
N#CCOC=O,"[None, None, 82.0562143850693, 100.536981944066, None, 89.4049722840637, None, 99.7689109280789]"
CC(C)=CCNC(N)=O,"[97.6385178730001, None, None, 93.5628469180173, None, 96.4600559709792, 99.2254881340241, None, 87.6611247730078, None, None, None, None, None, 107.457778704999, None, None, 102.30718483302, 107.196734961016, None]"
COC[C@@H]1CCC=CO1,"[85.5897175639585, 86.126237758995, None, None, None, None, None, None, None, 95.629234054901, None, None, 95.1316194180159, None, None, 98.8703180399934, None, 83.2836219890023, None, 111.803278530014, 109.604486994037]"
CO[C@H]1C=C(C=O)OCC1,"[85.3067110050309, None, None, None, 97.9315645759737, None, None, None, None, None, 95.7917588860257, None, None, None, 112.885731555028, 90.8131024800042, 95.4334512470029, None, 100.947372830028, None]"
C[C@@H]1OC(=O)CC1(C)C,"[None, None, None, None, None, None, None, None, None, 100.804300777997, None, None, None, 95.0048626000149, None, None, None, None, None, None, None]"
C[C@@]1(CC=O)CCC(=O)C1,"[None, None, 84.2455932859991, None, None, None, None, None, None, None, 101.138135566011, None, None, 89.8511311829717, None, None, 98.9989573849897, None, 89.6233454160117, None, 91.0823038410022, None]"
C[C@@H]1C(=O)CC[C@H]1CC=O,"[None, None, None, None, None, None, None, 84.3710950859676, None, None, 100.453523246991, None, None, None, 89.9170196280194, None, 98.2974023230131, None, None, 88.9048476109709, None, 88.9481457320043]"
COC[C@@H]1C=NC(=O)O1,"[None, None, None, None, None, None, None, None, None, 96.5403771230261, None, None, 94.9797622400069, None, None, 109.295125057033]"
Cc1c[nH]oc1=O,"[114.43881633003, None, None, None, None, None, None, 89.315866006039, None, None, None, 76.4481664520317]"
C[C@@H]1NC(=O)C[C@H]1O,"[None, None, None, None, None, None, None, None, 100.476113571041, None, None, None, 109.999817664038, 95.9291833570354, None, None, 104.393024749032]"
Cc1c[nH]c2c1CCC2,"[108.209534487028, None, None, None, None, None, None, None, None, None, 89.3171210240002, None, None, 117.467802273016, 88.6212135430093, 87.8405923470184, None, 95.4158809950116, None, 84.2844988440079, None]"
COc1ccncc1NO,"[63.3802915270303, 103.644406512032, None, None, None, None, None, 87.6278667960204, 54.3523195440308, None, 97.5243112350388, None, None, 111.896777371064, 106.287474420029, 106.959536559045, 84.3773701759517, 69.6290261490198]"
COc1ncccc1NO,"[66.1601563970031, 104.81973086899, None, None, None, None, None, 88.463708783979, 51.9414299659825, None, 97.5832970809969, None, None, 107.989278828013, 112.927774658029, None, 83.5101527380367, 69.1477267459866]"
CN1C(=O)NC(=O)/C1=N\O,"[86.0339939360139, None, None, None, None, None, None, None, 63.7423642200079, None, 94.9339540831583, None, None, None, 83.1229796850155]"
CC(=O)C/C=C/C=O,"[85.8457412359898, None, 66.4337503209901, 95.702652608001, None, 98.2503391479892, None, 95.1240893099992, None, None, 79.0485637479939, None, 108.517641405999, 111.237265412017, 92.1220862540166]"
C/C(=N\C1CC1)N(C)C,"[87.8631826710327, None, 86.1375329210021, None, None, None, None, None, None, 94.4212792300258, None, None, 96.1048858770199, None, None, None, None, 88.9374780790313, None, None, None, None, None]"
CCC(O)(O)CC,"[90.7880021199962, 87.7320332900071, 102.423273998012, None, None, None, 99.4689616260514, None, None, 97.7401743310288, None, 104.634615714029, None, None, None, None, None, None]"
C#CCN(C)C/C=C/C,"[None, 116.153798426981, 69.5543525779944, 82.8926838819906, 68.3319650459773, 93.9148794669846, None, 101.766899583993, 132.500407877015, 79.8109871829951, None, 92.7652829789978, None, None, 80.4497913450231, None, 108.381471953021, 107.396282823012, 86.8271653120088, None, None]"
CC(=O)C1=C(O)CCO1,"[None, None, None, None, None, None, None, None, None, 94.5624687550261, None, None, None, 74.6233702800018, None, None, None]"
C#CCN(C)CCC=C,"[None, 116.571719420996, 68.1499874359731, 81.5058889919962, 81.9846783590002, 68.2083457730041, 98.7950169600052, None, 130.950460647005, 80.4322210929961, None, 93.1995192070072, None, None, 93.5063711080172, None, 83.6601273890148, None, 106.005722878991, 109.70990850602, None]"
Cc1c[nH]c(CO)c1C,"[109.194723616966, None, None, None, 107.02730753098, 81.0383947869281, None, 108.898539369, None, 89.3874020320011, None, None, 117.718178363991, None, 82.5870869990131, None, None, 88.9839137449853, None, None]"
Cc1c[nH]c(CO)c1,"[108.676401182919, None, None, None, 107.097588538981, 82.0606069479868, None, None, 89.8153631700263, None, None, 117.911451136002, 90.1485704490055, 83.1349023560211, None, None, 117.428269206009]"
Cc1cc[nH]c1CO,"[108.41221989398, None, None, None, None, 107.293371346986, 81.0114118999962, None, 89.5129038320052, None, None, 117.54498588, 117.657309991002, 89.5417692460037, 82.4458974740128, None, None]"
C#C[C@H](C)CC(=O)OC,"[None, None, None, None, 95.4610616430402, None, 101.384119094032, None, 131.604952534029, None, 102.808564524038, None, None, 93.8408334050289, None, 98.3758409480291, None, None]"
Cc1c[nH]c(C)c1C(C)C,"[None, None, None, None, 108.073992542977, None, None, 77.1798419460035, None, None, None, None, None, 117.893253375012, 89.63024801503, 85.6399182840101, None, None, 88.0583379700037, None, None, None, None, None, None]"
Cc1[nH]cc2c1CCC2,"[109.824742653016, None, None, None, None, None, None, None, None, None, 85.8407211640381, None, None, None, 117.398776283012, 87.7866265730119, None, 95.5005947100117, None, 87.7075604390332, None]"
CCCc1c(C)c[nH]c1C,"[89.0378795189918, None, None, None, 108.903559440987, None, None, None, 110.265881479972, None, 99.9439859389935, None, None, 97.3573938409965, None, 89.0705099870164, None, 89.1765590079983, None, None, 117.816069767993, None, 85.558342114002, None, None]"
CCCN[C@H](CC)CCC,"[89.1301233420442, 79.0215808609906, 82.1139452129948, None, None, 88.261023377027, None, 86.4243045339915, 87.9422488050471, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@H](N)CN,"[None, None, None, None, None, 87.1101718710077, 99.9515160470102, None, None, None, 103.261626022, None, 100.240797695993, None, 88.5565801159942, None, 98.9198912510109, None]"
CCCc1cn[nH]c1N,"[88.8195063870081, None, None, None, None, None, None, 110.976221667998, None, 100.317981303012, None, None, 97.4816406230038, None, 88.3262843130049, None, 114.612008813986, 89.7450821619897, 82.7044311820021, None]"
CCCCc1cn[nH]c1N,"[89.2506050700254, 86.9219191709836, None, None, None, None, None, None, 110.852602395025, None, None, None, None, 97.0342267060277, None, 97.4979558569983, None, 87.9077358100272, None, 114.476466870007, 89.6107952360434, 82.4998632480193, None]"
CCc1[nH]nc(N)c1CC,"[77.3624470650062, 108.682048763976, None, None, None, 110.159204950028, None, 108.389629570001, 77.8832795349753, None, 100.012384420035, None, None, 86.0057560310138, None, 90.9066013210535, 89.0046215420401, None, 87.9598190570384, None, 99.1495595450018, None, None]"
CCc1nc2ccnn2[nH]1,"[78.8552909759824, 108.997058282001, None, None, None, None, None, None, None, None, None, 99.881235039045, None, None, 86.1921262040427, None, 120.580874421933, 115.689441767048, 79.3867910990317]"
C=CCCC/C=C/C=O,"[None, 99.0541781769929, 75.0048957520016, 72.1359246039684, 101.650810419, None, 98.3846260739712, None, 109.603859485003, None, 105.479242828001, 83.7956693329936, None, 97.264522509017, None, 80.3569200130079, None, 105.503088170012, 111.476346340984, None]"
C=C1C(=O)O[C@@H]1C(C)C,"[None, None, None, None, None, None, None, None, None, 108.904186950022, None, None, 94.9747421680196, None, None, None, None, None, None]"
C=CCCCCCN,"[None, 99.2342732600019, 74.4275874719967, 87.903970756001, 87.6661448450308, 80.9674862700001, 86.5046256860384, 109.546128657042, None, 105.55266138103, 83.9945896860264, None, 97.4803856050427, None, 95.5928385330285, None, 97.419517232018, None, 90.3537658920224, None, 97.8167304290139, None]"
C=CCCCCCCCN,"[None, 99.2229780979948, 74.3955845129705, 88.0464152989981, 87.642299502984, 87.5669984229957, 87.7790964649953, 80.9643487250081, 86.4933305239956, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOc1nonc1C#N,"[None, 79.8906808259722, 112.722579214976, None, None, None, None, None, None, None, 101.928169397049, None, None, 97.2613849640249, None]"
CCn1onc(C#N)c1=O,"[83.737938504961, 80.0218302069978, None, None, None, None, None, None, None, None, 101.859143407009, None, None, 90.865185727051, None]"
CCCNC(CC)CC,"[89.1294958329745, 79.1025295220003, 82.2482321390125, 81.9853058680343, 79.1113146480138, None, None, None, 99.1696398330224, None, None, 96.9953211480546, None, 89.0159167040472, None, 91.0534384270394, 90.6298698520031, None, None, None, None, None, None, None, None, None, None]"
CCC(=O)C(=O)C(=O)O,"[83.205183364022, None, None, None, None, None, None, None, 101.351488626007, None, None, 86.8899162119931, None, None]"
CC[C@H](C)N(C)CC#N,"[87.4854222530233, None, None, None, 79.5926140509757, 70.0256118370173, None, None, 98.1329949650358, None, None, 94.9502693170101, None, None, 98.3557606600084, None, None, 90.9373492620115, None, None, 77.2526329900338, None]"
CCN(CCN)C1CC1,"[81.2611604819364, 72.8908179309887, 74.5330089840159, 72.7653161310202, 84.8618071240128, 85.1824642229879, None, None, None, 98.5917040440191, None, None, 90.6625003200277, None, 89.9734954380194, None, 87.475382109013, None, 98.2898722150321, None, 97.1296080740366, None, None, None, None]"
CC(=O)c1nnn(C)c1C,"[88.4505310950122, None, None, None, None, None, 97.1666311049788, None, None, None, 94.579411498019, None, None, 94.402453960002, None, None, 89.610167727045, None, None]"
CCc1c(C)ccn1C,"[73.2692058579251, None, None, 108.262872752036, None, None, None, 76.2122230679853, None, 99.4639415540285, None, None, 84.6666518250061, None, 88.7567554870238, None, None, None, 117.481607471017, 91.8779852530265, None, None]"
CCC[C@@H]1C=C[C@H](C)C1,"[88.5647377329736, 87.8468674370025, None, None, None, None, None, None, None, 99.7306328790328, None, None, 96.4694686060268, None, 97.9723526610134, None, None, 111.316331546031, 111.91811267701, None, 100.576515011037, None, None, 95.6907299370311, None]"
CN(CCO)CCCC#N,"[79.5022527550612, 81.7794829160189, 80.0908561970376, 96.6131681670207, 80.2809914240212, 83.9569391460501, 83.8006894050523, None, None, 90.6593627750356, None, None, 91.123719435076, None, 92.4496459520456, None, 106.050276018022, 90.6913657340261, None, 97.4929357850467, None, 91.6313742160427, None]"
C[C@@H]1C(=O)OC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 101.278070073014, None, None, None, None, 100.097725644033, None]"
CCc1cnnc(N)c1,"[79.7087032160036, 101.773802182975, None, None, None, None, 108.497561118014, None, None, 100.292880943004, None, None, 87.5770385670061, None, 107.758983025024, 97.7188390250114, None, 110.853857413022]"
CNCc1ccc(=O)[nH]c1,"[84.650336590976, 71.9420243229586, 98.2653993639869, None, None, None, None, None, None, None, 91.717342949004, None, None, 94.3284078980106, 82.2017964730227, None, 109.503458045007, 114.106864068977, 96.7041569720406, 111.537214714044]"
O=C1CC(O)CC(=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, 93.3494938580209, 105.94171696101, None, None]"
COC(=O)C[C@H](N)C#N,"[96.6646239050334, 102.334167720023, None, 94.3164852270407, None, None, None, None, 98.7699166000329, None, None, 96.1638717230136, None, None, 102.868805388064, None]"
CO[C@@H]1C[C@H](N)[C@@H](CN)O1,"[84.5624853309837, None, None, None, None, None, None, 88.3620523260216, None, None, 96.0358598870158, None, None, None, 97.7326442230122, None, None, 99.7864811799988, None, None, 88.9738736010464, None, 98.1756655769994, None]"
CNCC1(CO)COC1,"[83.5553333860297, 85.5545770599758, 86.1161976150203, 90.4905628539981, 97.1107828040128, None, None, None, None, 93.3036857010296, None, None, 93.5069986170156, 91.1262294709983, None, 91.4512791329981, None, 106.463176940014, None, None, None, None]"
CC1(C)C[C@@]1(N)C(N)=O,"[93.1035103300356, None, None, None, None, None, 101.743681751015, None, None, None, None, None, None, None, None, 107.514882024034, None, 96.7455725660074, None, 112.60649005002, None]"
C=CCOC(=O)O,"[None, 99.2242331160986, 78.5277312780604, 103.265391076097, None, 112.657318279105, None, None, None, 81.4789061051, None, 110.886487881117]"
COC(/C=C/CO)OC,"[None, 73.1706869450311, 96.7713004350138, None, 97.3611588950227, 81.3603069040428, None, None, None, None, None, 80.8131190560332, 107.87946475304, 107.913350239026, 79.9885722300461, None, 103.404070564997, None, None, None]"
COC(=O)C1=C(OC)CC1,"[89.5800472950497, None, None, 111.139374007978, None, 105.968072339015, 59.731954201003, None, None, None, None, None, None, None, None, None, 87.7238756730277, None, 91.3772330710067, None]"
OCCC1CNC1,"[95.142287070989, 87.3429777100263, 90.5231933220227, None, None, None, None, 102.652942292038, 93.5741420800245, None, 97.9717251520149, None, 97.2670325450106, None, None, 92.5023567080196, None, None]"
C=C[C@H](C)N(C)CCO,"[None, None, None, None, 78.0752972890256, 80.976898905012, 78.8910589889991, 96.9463754459998, 108.853358721007, None, 105.055674253036, None, 99.0196651820087, None, None, 89.9628277850107, None, None, 91.2391810910342, None, 90.9568020410337, None, 104.531704238039]"
CN1CCOC(C)(C)C1,"[81.2028021450124, None, None, None, None, 86.0082660670075, None, None, None, 92.1126736190403, None, None, 91.7964090830184, None, 94.2085536790279, None, None, None, None, None, None, None, 92.2601382340247, None]"
C=C(C=C(C)C)CC,"[None, 109.433804546004, None, 95.2709264160209, None, None, 77.6479636599987, 110.112141775004, None, None, 85.3995823370105, None, None, None, None, None, 85.3544016890175, None, 100.327393938024, None, None]"
COC[C@]1(O)CCC=N1,"[86.5824368019846, 87.723875672992, None, None, None, None, None, None, None, 95.5733857540063, None, None, 95.4221560849958, None, 105.308560380004, 99.0648458300016, None, 88.0639855510251, None, 105.184941106995]"
CO[C@H]1C=COC[C@H]1OC,"[82.4553101090247, None, None, None, None, None, None, None, 81.6307632830377, None, 93.8533835850329, None, None, None, 110.069471163004, 109.665982876024, 95.1586023049834, None, None, 94.9245414480393, None, None]"
CCCC(=O)N(C)CCO,"[89.5982450560394, 85.2270173619824, 86.6351475579942, None, 92.4232905740408, 90.266542140993, 93.0106389980204, 80.7798610790101, 98.020043345, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(N)(OC)N(C)C,"[None, 88.5616001879815, 89.0422720820164, None, None, 80.5056396460247, 79.3811435180102, None, None, None, None, 100.311078703994, None, None, None, None, 90.3531383829883, None, None, None, None, None]"
C=C1C(=O)O[C@H](C)O[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 109.948361926025, None, None, 103.348222264031, None, None, None, 101.984645207049, None, None]"
COC1=C[C@@H](CO)OC1=O,"[69.0636405399848, 106.906825802964, None, None, None, None, None, None, None, None, 97.5249387441085, None, None, None, None, 94.590079150885, None, 102.205528374991]"
CC(C)C1=NCC[C@@H]1C,"[76.4732668120396, None, 96.3615370580139, None, None, None, None, None, None, None, None, None, 83.5283504990265, None, None, None, 85.5344967720265, None, 96.3376917160384, None, None, 99.7149451540368, None, None]"
C=C(C)[C@@H]1O[C@]1(C)CO,"[None, 98.3250127189791, None, None, None, None, None, 93.8766014179742, None, 110.705137780005, None, 86.8434805460033, None, None, None, 99.0366079250016, None, None, 90.3895339050035, None, 101.338938446003]"
N/C(CC1CC1)=N\O,"[107.565710253012, None, None, None, None, None, 67.4082717979909, None, 89.6208353800181, None, 88.1863498060015, None, 104.677913835027, None, None, None, None, None]"
CN/C(CO)=C(\C)O,"[None, 94.7174634780271, None, None, None, 100.378849676001, None, 90.3619235090018, None, None, 78.7605371170077, 80.5677630370106, None, None, 82.7489843209967, None, None, None]"
C=CCN(C)C[C@H](C)O,"[None, 92.4289381549909, 65.2603084909565, 79.5731612719892, 83.126744739006, None, None, None, 109.650295150993, None, 106.81771952501, 78.2974354749998, None, 92.1892297169897, None, None, 94.409984067983, None, None, 101.411729489998, None, None, 106.650174622005]"
C=CCN[C@H](CC)CO,"[None, 91.9978394720092, 69.1759646509866, None, None, 89.6522108300102, None, 96.899312270976, 109.618919701, None, 107.302156473, 77.2193750130107, None, 94.5411334490086, None, 97.3906518179839, None, 98.6193144399851, None, None, 91.2956569009986, None, 103.912352854998]"
C[C@@H]1O[C@@]1(C)C#CCO,"[None, None, None, None, None, None, 119.958385494006, 81.6872390930021, None, 97.7696672540257, None, None, None, 99.0384904519969, None, None, 81.6514710799854, None, 104.105625627045]"
N#CCC1(CO)CC1,"[None, None, 91.1996480239913, 95.8381945520155, 94.5336033409919, None, None, None, 88.775580757012, None, 93.2754477960295, None, 103.367047534019, None, None, None, None]"
C=C(COC(C)=O)C(C)=O,"[None, None, 81.5153016270081, 102.892650729897, 95.0920863510444, None, 94.3905312890321, None, None, 109.271279715022, None, 83.854655179023, None, 97.2933879230154, None, None, 95.573385754042, None, None]"
C#Cc1ccc(C=O)o1,"[None, 144.474534614996, None, None, None, 105.430297126017, None, None, None, None, None, None, None]"
CN(C)Cn1ccnn1,"[81.5159291359709, None, 77.523089368993, None, None, None, None, None, None, 92.4258006099988, None, None, None, None, None, 91.2542413069961, None, 120.442194933033, 117.878193159015]"
CN(C)CN1CCNCC1,"[81.3490117419999, None, 75.1950309789852, 75.6537400580042, None, None, None, None, None, None, 91.978386692987, None, None, None, None, None, 90.5294684120069, None, 92.5073767800426, None, 91.6363942879587, None, 95.5250675610213, None, None, None, None]"
CCCN1CCC(=O)N1,"[88.9895613259711, 83.0401484969749, 61.7148826409904, None, None, None, None, None, None, 100.381987220993, None, None, 96.6370135090318, None, 93.2679176879772, None, 91.4311988450131, None, 93.9807679119966, None, 75.063881598031]"
CC(C)[C@@]12CNC[C@@H]1C2,"[84.6522191180426, None, None, None, None, None, None, None, None, None, None, None, None, 94.1370176530301, None, None, None, 89.871211471028, None, 92.3643047280114, 90.6593627750356, None, None, 107.654189022039, None]"
CC1(CN)COC1,"[91.3006769729146, 82.6341501740012, None, None, None, None, None, 99.4024456720054, None, None, 90.8520080380129, None, 98.250966656952, None, None, None, None, None]"
COC(CO)(CO)OC,"[86.8629333250612, 94.505992945026, 86.369711251058, 97.3467261880234, None, None, None, None, 95.8080741200202, None, None, 92.1170661820649, None, 106.412976220033, None, None, None, None, None, None]"
C=CCOCC(=O)CO,"[None, 96.1425364169961, 71.3967190019799, 77.9014772959651, 82.5632416569662, None, 81.8121133839008, 90.127235142988, 109.763874279991, None, 106.524045313003, 80.388295463, None, 81.5811900719845, None, 77.3549169569895, None, 106.44435166999]"
CCn1ncnc1C(C)=O,"[85.3763645039621, 104.222969809962, None, None, None, None, 104.775177729995, 91.2812241939637, None, None, 101.734896625038, None, None, 90.9498994420155, None, 116.868531178031, 94.161490504004, None, None]"
CC(=O)c1ncn(C)n1,"[None, None, 101.155078308968, None, None, None, None, None, None, 94.1533328869889, None, None, 117.027290955023, 95.0117651989975, None, None]"
CC(=O)c1nncn1C,"[92.3429694219939, None, None, None, None, None, None, None, None, 94.2531068179867, None, None, 117.846817708987, 95.4930646019951, None, None]"
CCc1noc(N)c1C,"[None, None, None, None, None, 114.143887100026, None, 111.611888284998, None, 99.8711948950347, None, None, None, None, 84.4338459860232, None, 88.9770111460384, None, None]"
COCc1ccoc1,"[85.4271927330121, 74.9848154639809, 105.39264658597, None, None, None, None, None, 96.2115624070002, None, None, 85.3669518689858, None, 119.224199964005, 117.710020747011, 117.965416910008]"
NOCCc1ccccn1,"[56.1306800500353, 58.1575341200187, None, 99.3409497900179, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCC(C)(C)O,"[None, 123.483731055987, 78.6708033300202, 84.9433832940208, 85.0519423510321, None, 96.4776262230062, 131.486980842006, 87.1126819070013, None, 98.3708208760061, None, None, None, None, None, None, None, 105.087049703028]"
CC(C)CC1=CCC=C1,"[87.9397387689821, None, 73.664536527997, 105.571486650982, None, None, None, None, None, None, None, None, 95.5213025070308, None, None, None, 86.2354243250047, None, 114.845442162003, 80.0337528780034, None, 114.306411931008, 113.30867262103]"
N#CCC1CCNCC1,"[None, None, 82.8180103110364, None, None, None, None, None, None, None, None, 96.7505926380304, None, None, None, None, 94.5743914260316, None, None, None, None]"
N[C@]1(C(=O)O)C[C@@H]1CO,"[None, None, None, 107.196734960981, None, None, None, 91.7010277149739, None, 93.4398551540068, None, 108.520151441992, 106.129342152, None, None, 86.7688069750135, None, 102.903318383013]"
CN(C)C(C)(C)CCO,"[78.185111363998, None, 76.5950035580176, 82.9366095119867, None, 84.0654982029901, 88.5113994680369, 98.4078439069483, 92.1892297170254, None, None, None, None, None, None, None, None, None, None, None, 97.0950950790167, None, 90.6311248700356, None, 107.864404537007]"
CCc1cccc(C=O)n1,"[80.3129943830118, 98.902948508018, None, None, None, None, 93.8502460400051, None, None, None, 100.368182023028, None, None, 87.0819339660076, None, 111.985883649053, 110.605991358041, 114.252446157037, 92.4766288390132]"
Cc1ccc(CO)nc1C,"[None, None, None, None, 97.7740598170146, 87.3235249310041, None, None, 100.61353804198, None, 89.9333348620138, None, None, 110.488647175016, 112.426394967011, 78.7511244820671, None, 103.948748377048, 90.639282487015, None, None]"
CN(C)C(=O)OCC#N,"[None, None, 101.603119735014, None, 99.1627372339685, 78.9475347989992, None, None, 93.1988916979731, None, None, None, None, None, 88.3124791149684, None]"
N#CCCCc1ccoc1,"[None, None, 84.2706936460071, 80.9135204960294, 109.721203668028, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)NC(=O)C=O,"[80.1134465210519, None, None, 103.929923106989, None, None, None, None, 102.176035452065, None, None, None, None, None, None, None, None, 115.330506619062, None]"
CN(C)Cn1nccn1,"[83.6795801679657, None, 77.7471100819624, None, None, None, None, None, None, 94.9138737950306, None, None, None, None, None, 91.9194008469933, None, 117.736376125016, None]"
NCCCN1C=CCC1=O,"[89.1803240620245, 85.0362546260004, 84.9063602629716, 84.6817120410037, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@H]1O[C@@H]1C(N)=O,"[95.8676874750123, 101.606257280006, None, None, None, None, None, 106.493924881007, None, None, 98.6462973269883, None, None, None, None, 116.822723021111, None]"
COC(=O)[C@@H]1O[C@H]1C(C)=O,"[96.8384438981296, None, None, None, None, None, None, 88.6387837951433, None, None, 98.6337471471627, None, None, None, None, 94.2938949031334, None, None]"
CCCCCC1CC(=O)C1,"[None, 87.254498941107, 87.7891366090413, 88.4066054651231, 89.3020608081095, None, None, None, None, None, 100.16612412511, None, None, 97.0831724081181, None, 97.1333731281341, None, 96.8635442581376, None, 97.2676600541517, None, 97.5048584560879, None, None, None, None]"
CCN(C)CCNCCO,"[81.4249403309866, 76.0415406199882, 75.6468374590216, 77.3818998439927, 72.809869269979, 81.6295082649695, 85.9191597889828, 81.2279025049847, 97.6052598959771, 99.3604025690045, None, None, 90.7723143949645, None, 91.7524834529867, None, None, 89.4445053510352, None, 86.8654433610192, None, 93.6092825839714, 91.3408375490272, None, 92.4515284790052, None, 105.361271136013]"
Cc1cccn2cncc12,"[106.225351029008, None, None, None, None, None, None, None, None, None, None, 87.5224452840012, None, None, 112.22872963201, 113.399661426015, 114.423756113997, 116.415469679998, 115.478598743009]"
Cc1cccnc1CN,"[None, None, None, None, None, None, 91.5529355909911, 77.7489926089933, None, 90.1328827240094, None, None, 110.291609349014, 112.393136990023, 106.155070021007, 74.4150372920284, None, 100.003599294021, None]"
COCc1cccc(N)n1,"[83.5716486199885, 75.4146591290014, 95.0563183379563, None, None, None, None, 107.300901455003, None, None, 95.4190185400037, None, None, 82.8901738459969, None, 113.909826242904, 110.061313545989, 112.541229114006, 96.7913807229988, None]"
CC(C)c1cc(CN)no1,"[76.4858169920436, None, 108.47685332103, None, None, 100.86203160603, 78.8747437550403, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCOC(OC)OC,"[None, 96.4462507729784, 76.2574037160139, 93.0376218850236, 93.1819489550159, None, None, None, 109.668492912018, None, 106.763753751039, 80.294796622022, None, 95.5915835150317, None, None, None, None, None, None]"
COCn1ccnc1C=O,"[93.8251456799258, 82.7452192670062, 89.1439285399024, None, None, None, None, 104.966567974976, None, None, 98.3300327910377, None, None, 90.8626756910217, None, 120.762852032008, 117.792851935016, 94.8718306919941]"
OC/C=C/C1CCCC1,"[81.3672095029897, 96.8070684479948, None, 95.956166244003, None, None, None, None, None, None, 80.9568186170271, None, 107.716939922023, 105.974974937998, 79.0404061310144, None, None, None, None, None, None, None, None]"
CCC[C@H]1C[C@@H]1CO,"[89.3748518519971, 85.9097471539709, None, None, None, None, 93.5534342830054, None, 98.842080134922, None, None, 97.1371381820176, None, 96.4073452150053, None, None, 107.77843580401, None, None, 92.9654583500274, None, 104.314586124016]"
CCN(CO)CO,"[83.2189885620228, None, None, 92.3065739000145, None, None, 99.3534999700219, None, None, 92.1779345550539, None, 91.4123735750249, None, 99.9992067310325, None, None, None]"
N[C@H](O)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, 100.60161537101, None, None, None, 117.27264697401, 117.558163569038, 117.852465290008, 91.9896818550298]"
Cn1cccc1[C@H](N)O,"[77.3065987640402, None, None, None, None, None, None, None, None, 93.1229631090222, None, None, 117.700608112035, 117.53682826302, 117.153420264025, None, 100.126591058032, None, 105.99442771702]"
C=C(C)c1nc(C=O)co1,"[None, None, 121.894878268004, None, None, 103.914862891027, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC1=NCC(=O)N1,"[90.0161660499831, 88.00499970496, 80.991959120974, 104.513506476978, None, None, None, None, None, None, 99.1777974500018, None, None, 96.8817420190203, None, 97.0028512559999, None, 89.8605438180193, None, 77.7835056040132, None, 104.943350141998]"
CC(C)(CO)CNN,"[89.3271611679748, None, 86.8949362839804, 98.301794886002, 82.0725296189924, 69.3654723690075, 66.5410543600046, None, None, None, None, None, None, 95.5501679209936, None, 105.786722238009, 93.2490924179891, None, 79.8229098540007, 78.6777059290028, None]"
CNC1(C#N)CCC1,"[85.0306070451216, 77.1930196350772, None, None, None, None, None, None, 93.6682684301079, None, None, 95.2125680791326, None, None, 99.2945141240995, None, None, None]"
CON1CCC[C@@H]1CN,"[None, 49.6234117200208, None, None, None, None, None, 86.5416487170163, None, 94.9948224560403, None, None, 91.1519573400404, None, 96.2630181450486, None, 95.4359612830322, None, None, 88.6933770780412, None, 97.8725787300156, None]"
CN1C=CN(CC#N)C1,"[55.9141894450111, None, None, None, 45.149900059008, None, None, None, None, 90.132255215011, None, None, 101.637005221035, 99.2637661830345, 75.6982931969274, None, 82.1616358970171, None]"
C#C[C@H](C)N(O)C(N)=O,"[None, None, None, None, None, 77.8086059639855, 103.51200211301, None, 131.531533981036, None, 102.548775798016, None, None, None, None, None]"
C#CCCCCOC,"[None, 125.632949380983, 78.7774798600362, 90.748469052989, 86.595614490987, 86.1990288030252, 86.9558046570051, 131.495138459021, 88.8546468910263, None, 98.5785263550167, None, 98.8056846130139, None, 94.2110637150215, None, 95.3123420100233, None, None]"
CCn1cnc(C(C)C)c1,"[84.3918028830223, 80.8903026629453, None, None, None, 104.910092165047, None, None, None, None, 100.819360994031, None, None, 91.5209326320362, None, 114.940196021049, 85.5608521499957, None, None, None, None, None, None, 118.530175010045]"
CC(=O)CNC(C)(C)C,"[86.8202627129906, None, 75.8012046729886, 77.2789883680029, 81.9194174230223, 80.4780292500231, None, None, 95.0456506850189, None, None, 71.5272408740071, None, None, 99.6929823390209, None, None, None, None, None, None, None, None]"
CCNCC(=O)C(C)C,"[81.9539304180065, 83.4963475400003, 77.3731147180149, 75.6851155079963, None, 80.6738120579925, 78.8352106880331, None, 100.611028005986, None, None, 89.964710312006, None, 93.7711799060264, 71.8202875770162, None, 85.5112789390138, None, None, None, None, None, None]"
COC(=O)Cc1cc[nH]c1,"[None, 100.193734521005, None, 82.3316908360158, 102.934693833005, None, None, None, None, None, 97.9434872470149, None, None, 80.580940726013, None, 117.983614670962, 117.915216189992, 95.0418856309928, 118.105978925903]"
COC[C@H](OC)C(=O)O,"[None, 86.1789485150046, None, None, 83.9318387860065, None, None, 111.63698864497, 96.0195446530213, None, None, 93.7692973789955, None, None, 96.5309644880142, None, None, None]"
CN1C=CN(CCC#N)C1,"[55.6236527779956, None, None, None, 55.6575382640527, 73.6438287309423, None, None, None, None, 90.9103663750439, None, None, 101.214691664031, 98.8935358730418, 89.6509558120134, None, 91.4412389890591, None, 79.4639747060508, None]"
CO/N=C/CCCC(C)=O,"[65.1642996139849, 53.8157993490299, None, 101.220966754015, 75.1009046290089, 85.0312345540487, 85.4089949720224, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1N[C@@H]1C(=O)O,"[97.9641950440696, 101.091699900021, None, None, None, None, None, None, 109.765756807022, None, 98.768661582036, None, None, None, 99.133244311043, None, None]"
CC#C[C@@]1(C)O[C@H]1CO,"[128.47807518704, None, None, None, None, None, None, None, None, 90.2734447400112, None, None, 99.7758135270258, None, None, None, 89.1056504910347, None, None]"
Cc1ccc(CCC#N)o1,"[112.482243268012, None, None, None, 111.262993281023, 67.8644708410162, None, None, None, None, 86.5887118920045, None, None, 118.37455277801, 118.017500156984, 84.4871842510312, None, 92.6140533099873, None]"
CC(=O)[C@@H]1C[C@@H]1CO,"[85.7101992919753, None, None, None, None, None, 93.3846343620036, None, 95.1397770349953, None, None, None, 108.598590067008, None, None, 94.2989149750138, None, 103.076510867003]"
C=C(O)[C@H](O)/C=C/C,"[None, 113.073356746018, None, None, None, None, 102.087556683039, 113.557166185045, None, 84.4520437470486, None, 104.649048421028, 108.924267238042, 106.334537595017, 87.1120543980386, None, None]"
C=C(C)OCCN(C)C,"[None, 103.011877439988, 100.27029061899, None, 78.7210040500361, 79.2010484350369, 78.2422146830322, None, 117.414464008008, None, 91.46069176801, None, None, 94.4852851480069, None, 88.9079851559987, None, 91.7938990470248, None, None, None, None, None]"
COC1=C(O)C(=O)OC1,"[59.1420957409942, 107.555042600003, None, 117.306532459995, None, None, None, None, None, 97.9347021210371, None, None, 83.408496280008, 83.7906492610063, None]"
COCC(=O)C(C)=O,"[86.430579624047, 75.1893833979995, None, None, 72.3674754250259, 86.0114036119639, None, None, None, None, 77.2043147970131, None, 93.3827518349726, None, None]"
CCCCC[C@H](C)CNC,"[88.9820312180258, 86.5849468379783, 86.9463920219931, 86.7430791059714, None, None, None, 82.6467003540409, 81.7167320160346, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@H](CC)CNC,"[88.59046560198, 86.0741545119838, None, None, 87.8060793520342, None, 82.0649995110471, 82.0825697630027, 99.2901215610393, None, None, 96.5548098300253, None, 96.1839520110342, None, None, 96.0132695630371, None, 99.4808842970213, None, None, 89.5009811610353, None, 92.462196132014, 91.3201297520438, None, None]"
CNCC1CCCCCC1,"[81.5843276170122, 83.5114077559979, 77.6310209170058, None, None, None, None, None, None, None, 91.0019826890267, None, None, 92.7069246420025, 90.3380781670264, None, 92.4019552680234, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C/[C@H](C)C=O,"[75.6499750040137, 99.6948648659805, None, None, None, None, None, 100.507489020998, None, None, 83.3137424209976, None, 106.37344315299, 107.583908014002, None, 100.866424169019, None, None, 88.9738736010107]"
CCCC[C@@H]1O[C@@H]1CO,"[88.5722678410259, None, 85.8815092490065, None, None, None, None, 92.3379493500066, None, 100.239542678032, None, None, 96.4362106290037, None, 97.7502144750035, None, 95.4692192600196, None, None, None, 89.3139834790081, None, 104.26689544003]"
CCc1nc(N)[nH]c1CO,"[78.1424407519987, 108.560312017998, None, None, 111.905562497006, None, None, 107.565082744014, 80.8124915469991, None, 100.295390979034, None, None, 86.2962926980293, None, 84.5593477860273, None, 76.0133027150238, 83.1323923200274, None, 103.883487440999]"
COC(=O)C1=NNCCC1,"[91.6508269949936, None, None, 100.54513956101, None, None, None, None, None, None, 97.5820420630357, None, None, 91.2768316310461, 87.1898655140562, None, 98.3086974850202, None, 81.9533029090437, None]"
CNC/C=C/CO,"[83.3294301460293, 69.2412255870002, 92.5531849369982, None, 97.3962993990053, 81.1864869110179, 91.6225890900293, None, None, 93.7002713890271, 76.1306468980129, None, 107.910212694034, 108.050774710036, 80.4629690340255, None, 103.905450256015]"
CC1(/C=N/O)CC1,"[85.5313592270345, 106.502082498022, None, None, None, None, None, 98.0005905660134, None, None, 103.06584321403, None, None, None, None, None]"
CN(C)C1COCOC1,"[77.9899560649913, None, 82.2620373369776, None, None, None, None, None, None, 92.2394304370057, None, None, None, None, None, 92.9177676660408, None, None, 94.8680656380393, None, None, None]"
NC1COCOC1,"[88.0319825919989, None, None, None, None, None, None, 101.791372435002, None, None, None, None, None, None, None, None]"
CCc1[nH]ncc1C=O,"[80.728405341033, 112.35925150393, None, None, None, None, 109.627704826978, None, None, 102.440216741005, None, None, 88.5515600440068, None, 109.758854208004, 115.319838966018, 89.9113720470336]"
CC[C@@H]1C(=O)OC[C@H]1C,"[89.5543194260077, None, None, None, None, None, None, None, None, 100.716449518041, None, None, 96.6577213060152, None, None, 96.7556127100177, None, None, 100.998828568006, None, None]"
CO[C@H](C(C)=O)C(C)C,"[83.1173321039941, None, None, 84.3416021629707, None, None, 87.3944334479677, None, 95.2075480070025, None, None, None, 93.8885240890155, None, None, 93.3507488759821, None, None, None, None, None, None]"
CC[C@H](O)CC(N)=O,"[90.8193775699883, None, None, None, 91.2228658569684, 105.178038508012, None, 100.932312614031, None, None, 98.5684862110064, None, None, 106.42238885501, 97.9227794500315, None, 115.011732047011, None]"
CCOC(=O)C/C(N)=N/N,"[90.6273598160094, None, None, None, 82.3693413760278, 96.4274255029902, None, None, None, 101.593707100037, None, None, 96.3960500530338, None, 78.8389757420593, None, 83.6049065970472, None, 81.4801611230255, None]"
COC1=CC(=O)N(C)C1=O,"[68.3200423750788, 108.208906978029, None, None, None, None, None, None, None, None, 97.8989341080204, None, None, 119.318953823015, 94.3397030601605, None, None]"
CCOC(=O)/C=C/COC,"[None, 96.6746640490081, None, None, 106.936946234995, None, 99.4915519500301, 69.7068372650017, 87.0254581560432, 101.447497503014, None, None, 95.573385754042, None, 112.493538430055, 109.197233653031, 76.0697785250239, None, None, None, None]"
CNCCN(C)CC=O,"[83.3658256680088, 81.4556882720516, 72.9209383630196, 78.5183186430485, 77.9240676200507, 70.0042765309998, 75.3255528510481, None, 91.7160879310429, None, None, 93.5534342830411, 86.704173548034, None, 88.0307275740377, None, 92.3919151240131, None, None, 73.6250034610255, None, 86.4782703080336]"
COc1cccnc1CN,"[67.7170062259961, None, None, None, None, None, None, 93.1035103299999, 77.2683207150298, None, 96.9488854820291, None, None, 110.280314187043, 112.046752022006, 107.218697776032, 74.3391087030061, None, 101.981507662057, None]"
COC(=O)N1CCCCN1,"[64.437644192036, 96.9093524150219, None, 82.4044818799747, None, None, None, None, None, None, 95.629234055008, None, None, 92.8895297610408, None, 96.1481839980175, None, 98.3934112000204, None, 94.1326250900412, None, 81.6389209000171]"
CO[C@]1(C)C=CC1=O,"[None, None, None, None, None, None, None, None, 95.1573472870223, None, None, 99.8787250030156, None, None, 113.286709806014, None]"
CO[C@@H]1C(=O)N[C@@H]1C(C)=O,"[None, None, None, None, None, None, None, 88.1097937079808, None, None, 96.7775755249979, None, None, None, 109.667865402984, None, 95.0117651988905, None, None]"
C#CC(C#C)C#C,"[None, 96.8014208669734, None, None, None, None, None, 69.7030722110112, None, None]"
COC1=CC=C[C@H](O)[C@@H]1O,"[50.9920088489897, 103.135496712997, None, None, None, None, None, None, None, None, 98.0821667360215, None, None, 111.366532266011, 109.160838131016, 111.147531625029, None, 109.126325136031, None, 108.700874034]"
CCC(=O)OOC,"[87.049303497983, None, None, 79.1502202059869, 40.5006858780108, 76.9526836880063, 100.784847999011, None, None, 92.0172922509958, None, 98.342582971006, None, None]"
C=C(CCC=O)C(C)=O,"[None, None, 71.6282698230017, 85.243960105011, None, 93.8194980989757, 85.2025445110442, None, 109.408076677033, None, 88.3156166600318, None, 88.9977189430218, None, None, 95.5702482090142, None, None]"
CC1=CC(C)=NN=CC1,"[101.37784400394, None, None, 94.8304150979916, None, None, None, None, None, 85.7873828989945, None, None, 107.86314951901, 89.4005797210035, None, None, 102.826134776029, 85.2383125239896, None]"
C#C/C(C)=C\[C@H](O)CC,"[None, 134.556754869996, 92.3806199620059, None, None, None, None, 90.8796184340146, 127.843663588001, 89.0071315780337, None, None, 108.872811500029, None, 104.180299198034, 97.8813638560291, None, 99.8235042110124, None, None]"
CN[C@@H](C)[C@H]1CCNC1=O,"[82.3454960340166, None, None, None, None, None, None, None, None, None, 90.8356928040185, None, None, 93.5866922600285, None, 100.251465349002, None, None, None, 97.2168318250304, None, 91.9783866929157, None, 108.963800305049]"
COCn1cccc1CO,"[85.2345474699991, 80.5790581990177, 77.0731654159875, None, None, None, None, 105.661847947039, 80.4039831880317, None, 95.7214778780248, None, None, 91.1682725739992, None, 115.101465834034, 117.619031942027, 117.322847694061, 82.7590244650427, None, 103.748573006019]"
COC(=O)C1(C=O)CCC1,"[93.6776810649771, 100.177419287011, None, 81.3734845930095, 75.4203067100585, None, None, None, None, None, 98.5000877300364, None, None, 89.455173004044, None, None, 99.3064367950337, None, None, None]"
C/C(CO)=C(/C)CO,"[None, 91.0032377069878, 79.5555910199978, None, None, None, None, 86.6125572340156, None, None, 78.8759987730015, None, 103.323121903987, None, None, None, None, None, None]"
CN1CCCN1CCN,"[57.371265343042, None, None, None, None, 58.8590891819953, 74.5775621230104, 85.8080906960135, None, 91.6320017250055, None, None, 90.8764808890225, None, 97.5851796080278, None, 91.1074042010102, None, 90.8043173540263, None, 88.3683274160414, None, 98.765524037044, None]"
CN1CC(CN)CN1C,"[None, None, None, 79.7080757070409, 86.4355996960343, None, None, None, None, None, None, None, None, None, 95.2320208580478, 90.2175964390452, None, 98.3902736550283, None, None, None, None, None, None]"
CN1CC(C#N)CN1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 88.6450588850205, None, None, None, None, None]"
CN(C)[C@@H]1CCCCN1,"[None, None, None, None, None, None, None, None, None, 91.0791662960101, None, None, None, None, None, None, 98.4429844110022, None, 97.4314399030236, None, 98.9795046060031, None, 90.324900478024, None, 94.1690206120207]"
COC(OC)[C@@H]1C[C@H]1C=O,"[None, 86.927566752005, None, None, None, None, None, None, None, None, None, None, None, 91.2517312709311, None, None, None, None, 107.432050836064, None, None, 88.0075097409893]"
CC(=O)CCNC1CC1,"[85.5595971319988, None, 83.4041037170191, 75.9976149900278, 78.9845578299771, 93.4687205679339, None, None, None, 95.0393755950348, None, None, 90.4893078360013, None, 89.797792918035, None, 91.1971379880333, 98.0991094790144, None, None, None, None]"
CCn1ncc(N)c1N,"[None, None, None, None, None, 109.267514661032, None, 108.168118893025, None, 100.104000734018, None, None, None, None, 114.268761391032, 81.9570679630342, None, 79.5072728270128, None]"
CC(C)n1ncc(N)c1N,"[None, None, None, None, None, None, 109.208528815038, None, 107.858129447023, None, None, None, None, 92.1264788170055, None, None, None, 114.079253673011, 81.8635691220206, None, None, None]"
CCNc1[nH]ncc1N,"[81.588092670967, None, 103.156832018943, None, None, None, None, None, None, 100.879601858021, None, None, 91.8792402710233, None, None, None, None, None, None]"
CCc1oncc1CO,"[78.1054177209852, 110.865780083884, None, None, None, None, 107.215560231005, 84.8285491469897, None, 100.52694180002, None, None, 85.3725994499716, None, 115.076365474026, 85.9047270820192, None, 105.637375095994]"
COC1(C#N)CCOCC1,"[None, 76.2661888420274, None, None, None, None, None, None, None, None, 96.0910806790547, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)[C@@H]1O[C@]1(C)CO,"[None, None, None, None, None, None, None, 94.6842055010041, None, 101.84094564602, None, None, None, 105.442847306021, None, 99.3051817770369, None, None, 92.7728130870501, None, 105.139760459038]"
OCc1cocn1,"[85.3004359149754, 106.783834038953, None, None, None, None, None, 103.607383481019, 82.092609906906, None, 120.112752708009, 117.314062567905]"
CNc1c(C)ccnc1N,"[65.0927635880228, 100.577770028963, None, 100.683191540982, None, None, None, None, None, None, 92.4634511500108, None, None, 85.2094471100268, 90.8633032000201, None, None, 115.515621774023, 106.306927199016, 88.7536179419961, None]"
CNc1ccc(C)nc1N,"[None, 102.711928138032, None, None, None, 100.576515011002, None, None, 106.301907127028, None, 91.5943511850292, None, None, None, None, None, 89.2480950340317, None, None, 85.3776195219946, None]"
CNc1nc(C)ccc1N,"[70.2866555809646, 102.366170679013, None, None, 100.115295895989, None, None, None, 106.330145031993, None, 91.6934976069929, None, None, 84.8448643810199, 89.3698317800097, None, None, 112.461535470993, 110.912843259015, 81.9959735210073, None]"
CNc1cc(C)cnc1N,"[68.2165033900548, 102.995562205994, None, None, 104.101233064056, None, None, None, 106.065963743018, None, 91.5993712570522, None, None, 82.6768207860362, 110.506217427043, 88.8897873950446, None, None, 107.390635242026, None, None]"
CNc1ncc(C)cc1N,"[69.9992564590482, 102.144660002002, None, None, None, 104.258737823015, None, None, 106.572991015057, None, 91.9702290760433, None, None, 84.404353063062, 106.935691217033, 88.6613741190506, None, None, 111.094820869055, 82.7929099510284, None]"
CNc1nccc(C)c1N,"[70.375761859025, 101.978370117065, None, None, None, None, 103.555927743006, None, 106.55793079906, None, 92.0938483490522, None, None, 84.7934086430785, 106.820857070038, 112.675516040095, 90.649950140095, None, None, 82.0436642050653, None]"
COC(=O)/C=C(\C)C(C)=O,"[92.8192487530042, 85.8620564700199, None, 100.76476771099, None, 98.4266691770434, None, 75.9806722469992, None, None, None, None, 111.71228972503, 84.1520944450211, None, None, 94.1376451620286, None, None]"
CCC1=NCC(C)(C)C1,"[79.6359121720447, 98.1066395869953, None, None, None, 85.3700894140493, None, None, None, None, None, None, 86.2009113300205, None, None, None, None, None, None, None, None, None, 88.6143109440268, None]"
C[C@H]1C(=O)N2NCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 97.8920315090378, None, None, None, 78.55785171002, 90.8256526600438, None, 95.6380191810215, None, None]"
CC(C)CC(=O)N(C)O,"[None, None, 84.9051052450105, 89.2719403760072, None, 76.280621548991, 71.5987769000405, 70.1511136370215, None, None, None, None, None, None, None, 94.3158577180423, None, 90.9957075990425, None, None, 72.8638350440211]"
CC[C@@H]1CC(C)(C)C(=O)N1,"[89.8887817230193, None, None, None, 81.1576214970195, None, None, None, None, None, 99.5404976520135, None, None, 97.4910532579801, None, None, 97.3674339850068, None, None, None, None, None, None, None, 108.707776632982]"
CO[C@@H]1OC[C@@H]2N[C@@H]21,"[85.5652447130202, None, None, None, None, None, None, None, None, 100.03622976201, None, None, None, 92.9899312010013, None, None, 98.4988327120039, None]"
Cc1c(C)n(O)ccc1=N,"[104.37921955096, None, 104.540489363981, None, 39.6786490879817, None, None, None, None, None, 88.5979957099966, None, None, 87.1402923030386, None, None, 66.0572449210133, 112.212414398016, 113.696473182979, 93.0081289620267]"
C=C(CNC)C(=O)OC,"[None, 94.6032568399944, 70.9963682600276, 82.9855552140058, 103.521414748022, None, None, 93.7247442400009, 110.568968326992, None, 74.7281642830225, None, 93.4988410000006, 92.0555703000418, None, None, 97.9309370670109, None, None]"
CNc1ncccc1C,"[79.3780059730182, 103.304296633963, None, None, None, None, None, 104.431302797971, None, 91.1155618180253, None, None, 92.7257499120263, 105.902811403037, 113.205761145005, 110.177402711017, 89.2098169850214, None, None]"
CN(O)C1=CC(=O)CCC1,"[61.2649586879492, 53.6049563250272, 81.1475813529378, None, None, None, None, None, None, None, 89.9797705280036, None, None, 66.2567927830088, 110.43279887405, 90.9593120770274, None, 96.4111102690314, None, 86.1325128490505, None]"
C[C@H](O)C[C@H](C)CCCO,"[None, None, None, None, None, None, 90.1849659710206, 87.4709895460241, 98.0212983629968, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@@H](N)[C@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 110.191207908982, None, 99.2254881340241, None, None, None, 95.5972310960174, None, 94.5235631969103, None, None, 100.324883901995, None, None, None]"
C[C@@H]1C(=O)CC(C)(C)C1=O,"[None, None, None, None, None, 75.565888798012, None, None, None, None, 100.869561714011, None, None, None, 90.2533644520262, None, None, None, None, None, None, None]"
C=CCOCCCC(C)=O,"[None, 95.7020250990382, 70.4949885689737, 86.9796499990162, 87.2181034190205, 85.3581667429723, 84.8743573039811, 85.5181815379964, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cnc(OC)nc1,"[78.9261994930174, 104.772040184967, None, None, None, 107.339807013012, 82.3762439750103, None, None, None, 100.317353794014, None, None, 87.2946595170056, None, 105.048144144984, None, None, None, None]"
O=CCC[C@H](O)C=O,"[None, 85.6305056489982, 84.2543784120126, None, None, None, None, 89.5530644080108, 89.0818051490236, None, 98.9537767370324, None, None, 108.704011579028, None]"
C[C@@]12CC[C@@H](C[C@H]1N)C2,"[None, None, None, None, None, None, None, None, None, None, 99.1784249590359, None, None, 96.1048858770199, None, 97.3203708099116, None, None, 97.6441654540215, None, None, 98.4128639790069, None, 103.182559888021, None]"
C=C1[C@H](C)[C@]1(C)C(C)=O,"[None, None, None, None, None, None, 83.007518028986, None, None, 106.475099611019, None, None, 96.1481839980175, None, None, 98.2315138780368, None, None, 93.504488581022, None, None]"
CCCc1c[nH]c(=O)cn1,"[90.0431489369863, 77.1440739330225, 103.579145575947, None, None, None, None, None, None, None, 100.17992932304, None, None, 97.7320167140494, None, 87.4314564790526, None, 111.448735945053, 92.2118200409327, 106.00070280704]"
C#CCCCCC[C@@H](C)O,"[None, 124.88935121597, 78.4166621849841, 89.1684013910189, 86.9545496390082, 88.6205860339752, None, None, None, 131.493883440988, 88.2980464080049, None, 97.700641263986, None, 97.4515201910086, None, 96.1356338180492, None, 97.7357817680399, None, None, 100.80932085002, None, None, 103.867799716003]"
CC(=O)/C=C/C(=O)C(C)C,"[None, None, 93.2145794229692, None, 92.6824517909572, None, None, 77.6674164389853, None, 93.9857879840196, None, None, None, None, 84.7450904500221, None, None, None, None, None, None]"
O=C(O)OCCO,"[None, 114.483996977952, 104.689836505996, 95.9894242209903, 89.5172963950298, 98.3670558220156, 112.844943470024, 98.1900982840343, None, 94.3830011810155, None, 106.927533600018]"
C=C(N)Cc1ccccc1,"[None, 103.804421306913, None, None, None, None, None, None, None, None, 112.053654621024, None, 90.96621467601, None, 83.3388427810056, None, 111.035835023026, 110.941708673014, 111.286838623034, None, None]"
CCNC(=O)c1ccc[nH]1,"[83.124234703048, 97.4032019979879, 99.5103772200539, None, 112.902046789058, None, None, None, None, None, None, None, None, None, None, 106.820857070038, 116.773149810022, 117.792224426053, 118.107861453041, 96.3056887570479]"
CCc1ncncc1N,"[79.2939197670164, 97.4308123939895, None, None, None, None, None, 107.18732232604, None, 98.8696905310307, None, None, 86.1205901780449, None, 108.005594062043, 105.002335988028, 91.9382261170171, None]"
CN1CC(O)=C(O)C1=O,"[93.8835040170281, None, None, 116.991522942006, None, 120.190563823991, None, None, None, 92.0267048860077, None, None, 79.4953501560073, None, 75.0651366159922, 80.339977270015]"
CN1C=CN(N)C=C1,"[None, None, None, None, 29.949749552004, None, None, None, None, None, None, 97.3310384629917, 92.5814228419983, 74.2914180189124, None, None, None]"
CC(=O)CN1C=COC=C1,"[84.290773933992, None, None, 44.9308994179902, None, None, None, None, None, None, 93.9682177319926, None, None, 77.8481390310284, None, 100.681936523021, 108.803785510061, None, None]"
CC(C)=C=CCCCN,"[None, None, None, None, None, 76.3232921609902, 81.4092526059905, 86.3784963770002, 89.8348159490129, None, None, None, None, None, None, 85.0588449500147, None, 97.4358324660125, None, 90.2495993980001, None, 97.9008166350156, None]"
CC[C@@H]1CCCCN1O,"[None, None, None, None, None, None, None, 62.5500971199862, None, 98.7517188390075, None, None, 96.4719786419848, None, None, 97.0819173900143, None, 97.0599545749984, None, 98.436081811984, None, 93.0407594300157, None, None]"
NCc1ccc(N)nc1,"[74.8806489700299, 96.1431639260302, None, None, None, 106.466941994004, None, None, None, 99.0748859740476, None, 79.8160072550181, None, 110.386990717023, 111.954508199025, 96.0546851570039, None, 105.055674253036]"
CCCCC(=O)[C@H](C)N,"[89.5110213050456, 87.9554264940138, 82.7740846810046, 83.5572159129892, None, None, None, None, 99.6628619070256, None, None, 97.2965254680432, None, 98.0909518620349, None, 89.5712621690362, None, None, 101.323878230041, None, None, 100.364416969038, None]"
CN1C[C@@H](O)[C@H](O)C1,"[81.7135944709712, None, None, None, None, None, None, None, 91.8528848930185, None, None, 89.3880295410351, None, None, 105.088932230023, None, None, None, None]"
C=CC(=C)CC(=O)O,"[None, 112.578252144984, None, None, 83.1618852429886, None, 110.985006793976, 108.943720016993, None, 107.842441721991, 111.254208155009, None, 85.2445876140094, None, 111.838419033997]"
Cc1cc(C#N)co1,"[114.09368638001, None, None, None, None, None, None, None, 88.471866400994, None, None, 120.031176538001, 119.246790288019]"
CC(C)=CC[C@@H](C)O,"[98.2032759729654, None, None, 102.036100944991, None, None, None, 87.5839411659886, None, None, None, None, None, 106.45062676001, 85.2401950510205, None, None, 101.415494543988, None, None, 105.462927594006]"
COc1cc(OC)n(C)n1,"[None, 107.494801736013, None, None, 108.157451240016, None, None, 79.9942198109962, None, None, 97.401946979991, None, None, 120.319830678057, 97.9761177150395, None, None, 92.3818749800384, None, None]"
COc1cn(C)cc1OC,"[56.7211660190426, 102.832409866013, None, None, 76.5491954009906, None, None, None, None, None, 96.0797855170119, None, None, 119.468928474029, None, None, None, None, None, None, None]"
C/C=C/C(=O)N1C[C@@H]1C,"[None, None, 101.509620894, None, 85.3751094860009, None, None, None, None, 84.8831424300302, None, None, 108.084660196022, 110.772281243013, 103.939335742036, None, None, 98.7021456280256, None, None]"
Cc1[nH]nc2c1CNCC2,"[110.746553374043, None, None, None, None, None, None, None, None, None, None, 88.3645623620153, None, None, 103.08404097502, 81.5209492080296, None, 94.5442709940364, None, None, 88.935595552036, None]"
COCCC(=N)N,"[84.9565609829876, 86.8773660320247, 83.2497365029808, 97.221851896982, None, 105.101482410027, 96.0389974320078, None, None, 94.6271021820056, None, None, None, 94.6478099790246, 104.159591401015, None]"
CN(C)C(=O)C=C=O,"[None, None, None, None, None, None, None, 91.6577295940119, None, None, None, None, None, 103.244055770008]"
CN(C)CCCC(N)=O,"[78.8822738629857, None, 80.7026774720267, 81.589975197998, None, 88.6801993890031, 101.55040897904, None, 93.0627222450316, None, None, None, None, None, 91.4569267140551, None, 94.8191199359845, None, 94.267539524986, None, 113.908571224978, None]"
N[C@@H]1CN(/C=C/O)C1=O,"[None, None, None, None, None, None, None, None, None, 97.3498637330155, None, None, 96.0051119460221, None, 103.917372927021, 101.123075350049, None]"
COC[C@@H](C(=O)O)N(C)C,"[88.5308522469878, 86.0189337199806, None, None, None, 112.187941546971, None, 80.8545346499643, None, 95.8356845160218, None, None, 93.2315221660334, None, None, None, 94.2487142550335, None, None, None, None, None]"
CON1CCNCC1,"[53.2591988660084, 54.4081678449968, None, None, None, None, None, None, 97.5607067570182, None, None, 93.9443723900172, None, 91.4983423080219, None, 93.9556675520243, None, None, None, None]"
COC(=O)[C@@H]1C[C@@H]1[C@H]1CO1,"[93.4649555140505, 101.572999303018, None, None, None, None, None, None, None, None, None, 98.2829696160495, None, None, None, 107.856246920028, None, None, None, 102.76714893, None]"
CCCCC1=CC1(C)C,"[88.8427242199851, 87.7533685959532, 73.5421722730206, 98.9249113229983, None, None, 88.6889845150166, None, None, 99.6785496320217, None, None, 96.6031280230103, None, 96.7531026740241, None, 82.7420817220141, None, 105.325503123032, None, None, None, None, None, None]"
Cc1[nH]ccc(=O)c1C#N,"[108.434182708995, None, None, None, None, None, None, None, None, None, 91.4707319120203, None, None, 94.8122173370376, 111.781315715034, 115.503071594019]"
CC(C)[C@](C)(N)CN,"[85.1912493490371, None, None, None, None, None, 87.1177019790243, None, None, None, 94.432574392033, None, None, None, 99.1627372340042, None, None, 99.8743324400267, None, 89.417522464032, None, 97.4502651730117, None]"
CCCO[C@H](C)NC(C)=O,"[90.3644335450312, 82.6040297420059, 84.0416528610146, None, None, None, 96.4468782820125, 88.6638841550443, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1ccc(O)c(N)n1,"[68.5082950749602, 104.069230104994, None, None, None, 111.869166974991, None, 106.175150308992, None, None, 96.9884185490007, None, None, 114.585025927018, 110.717687960009, 71.4444096860022, 82.4885680860121, None]"
C#C[C@H](O)C(OC)OC,"[None, None, None, None, 87.9140109000114, None, None, None, 131.238487278027, None, 104.813455779005, 94.2380466020248, None, None, None, None, None, None]"
CCC[C@@H]1COC(=O)N1,"[89.1382809589523, 88.8364491299653, None, None, None, None, None, None, None, 99.9565361189975, None, None, 96.75247516499, None, 98.6525724170081, None, None, 95.1906052640096, None, 105.99819277101]"
CN(C)NCC(=O)O,"[64.4432917729861, None, 63.0288864869901, 61.1049438929965, 87.2130833469975, None, 112.671750985997, 95.4472564450394, None, None, None, None, None, 80.1780799480314, 79.1044120490312, None, None]"
NN[C@@H]1CCC[C@@H]1O,"[67.5074182200259, None, None, None, None, None, None, None, 80.59851097804, None, 79.9026034970135, None, 100.322373866037, None, 95.3776029460369, None, 99.6440366370375, None, None, None]"
N#CC[C@H](O)CC(N)=O,"[None, None, None, None, None, 92.1628743390563, 105.92602923605, None, 93.5383740670434, None, None, 110.173637657027, 97.3573938410322, None, 117.257586758048, None]"
COC(=O)[C@H]1N[C@H]1C(C)C,"[93.8320482790154, 102.085674156008, None, None, None, None, None, 85.7196119269515, None, None, 98.2948922870194, None, None, None, 96.9915560940284, None, 94.2430666740478, None, None, None, None, None, None]"
C=CCNCC#CC,"[None, None, 69.4137905619925, 71.5466936529579, 114.723705415989, None, 126.315051664008, None, None, 106.187700488996, 76.9646063590119, None, 95.1391495259969, 79.1351599899892, None, 90.3437257480121, None, None]"
NC(=O)c1cnco1,"[None, None, 109.421881874999, None, None, None, None, None, None, None, 118.43102858801, None]"
COC(=O)NCCC(=O)O,"[97.8186129560091, 101.57990190193, None, 105.05504674393, 98.0834217539826, 79.9534317259565, None, None, 111.630086046024, 98.109149622989, None, None, 110.484882121133, 93.459307933029, None, 93.7655323250406, None, 110.289099313128]"
CC[C@H](C)C(=O)N(C)OC,"[90.5620988799958, None, None, None, None, 74.4269599629983, 76.0440506559819, 60.0570038630384, 54.2487805590069, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCNC(=O)NCCC,"[None, 93.5415116119642, 77.5381495849906, 96.7970283039845, None, 96.6470536529708, 92.2500980899787, 82.8964489359811, 90.2069287859651, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=Cc1cc(CO)co1,"[None, 105.422767018036, None, None, 106.532830439016, 85.02621448199, None, None, None, 90.6173196720348, 119.337151584005, 84.4137656980025, None, None, 117.753946377007]"
CCCC1=NCC(=O)N1,"[89.6735461359563, 80.6869897469592, 104.573747340969, None, None, None, None, None, None, 100.854501498013, None, None, 96.8089509749901, None, 90.1171949990133, None, 77.8305687790014, None, 104.947115195989]"
CC1CCC(NN)CC1,"[89.9992233069902, None, None, None, 67.0411790329903, 66.6998141369961, None, None, None, 100.398929964022, None, None, 95.8946703620155, None, None, None, None, 89.2405649260151, 77.9592081239976, 79.6603850230186, None, None, None, None, None]"
COC(CNN)OC,"[None, 87.4691070190289, 79.3039599110268, 66.7826453249653, 66.6301606380293, None, None, None, None, None, 93.6394030160381, 88.6858469700245, None, 80.9593286530207, 78.6224851370352, None, None, None, None]"
CC(=O)[C@H](O)CCC=O,"[88.410998028005, None, None, None, None, 84.290773933992, 85.9894407969837, None, 94.6647527220175, None, None, None, 107.126453953051, 98.4059613800244, None, 88.8031911530493, None, None]"
NCc1cnccc1N,"[79.5298631510271, 100.125336039928, None, None, None, None, None, 112.099462778016, None, 100.961178028029, None, 84.4131381890398, None, 105.35876110002, 105.779819639027, 112.778427516014, 99.8090715040131, None]"
CCn1ccnc1CCN,"[84.3259144380103, 80.1768249300345, None, None, None, None, 108.318093543967, 70.2364548610557, 86.7342939800649, None, 100.904074709066, None, None, 91.2090606590389, None, 118.464914074067, 115.270893264034, 86.549806334067, None, 90.1630031560404, None, 96.9589256260395, None]"
CCOC(=O)CC1CNC1,"[90.0858195490212, 94.0416362849856, 100.857639043005, None, 95.0186677980157, 87.5280928650226, None, None, None, None, 101.440594903996, None, None, 96.0791580080491, None, 92.4872964920219, None, 98.7573664200289, None, None, 94.4551647160473, None, None]"
C#C[C@@H]1NC(=O)[C@H]1OC,"[None, None, None, None, None, None, None, 80.4422612370421, None, 131.88293902104, None, None, None, 96.6401510540239, None, None]"
CC(=O)CNCCCC=O,"[86.6075371619926, None, 76.9878241920246, 77.4352381090364, 85.1780716600347, 81.6401759180496, 83.2654242280126, 85.3600492700033, None, 95.1165592020183, None, None, 71.7876571090273, None, 94.318367754036, 90.2565019970183, None, 96.1739118670596, None, 89.3221410960231, None, 88.6350187410101]"
C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)N,"[None, None, None, None, None, None, None, None, None, 99.9778714250507, None, None, None, 107.263250915062, None, 106.789481620046, None, 103.134241695143, None, 99.4382136850577, None, None, 100.752217531022, None]"
Cc1cc(=O)c(CN)c[nH]1,"[105.162350783016, None, None, None, None, 101.020791382986, 76.7807462220124, None, None, None, 91.5987437480181, None, None, 114.564945638997, 79.5737887810232, None, 97.6811884850351, None, 112.073107400011, 92.8060710640018]"
Cc1cnc(CC(C)C)[nH]1,"[111.515251899028, None, None, None, 108.237144883029, 75.1743231820375, 87.5042475230115, None, None, None, 87.4389865870336, None, None, 115.626063358065, None, None, 94.5499185750578, None, None, None, None, None, None, None]"
C=C[C@@H]1OC1(CC)CC,"[None, None, None, None, 92.2187226399866, None, None, None, None, 110.048763366021, None, 106.07537637803, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C[C@H](O)CC#N,"[97.1239604931222, 104.110018190105, None, 97.4816406231465, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)c1cccn1N,"[86.7336664709595, None, 110.06884365397, None, None, None, None, 67.6065646419896, None, 95.3813679999917, None, None, 116.294987952017, 118.012480084997, 119.025279611008, 85.0268419909885, None]"
OC/C=C/C1CC1,"[80.0795610350304, 96.9087249060235, None, 108.60423764803, None, None, None, None, 80.3920605170262, None, 107.723842521041, 105.071361978032, 92.9045899770385, None, None, None, None]"
CN[C@H](C)c1ccncc1,"[84.8260391109604, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@H]1C[C@H]1C=O,"[None, 100.996318532012, None, None, None, None, None, None, None, 98.5295806530333, None, None, None, 108.332526251038, None, None, 89.8781140700106]"
C=CCc1occc1C,"[None, 83.852145142958, 96.1632442139795, None, None, None, None, 109.994797592015, None, 109.584406706016, None, 106.041490892008, None, None, 117.523650574018, 117.934041460016, 89.8749765250185, None, None]"
COC(=O)C(CN)CN,"[None, 100.043759870027, None, 92.9008249230123, 75.0187009500381, None, None, None, 97.8606560590457, None, None, 90.3575309460129, None, None, None, None, None, None, None, None]"
C=C1OCC(C)(C)N1C,"[None, None, None, None, None, None, None, None, None, 114.134474465014, None, None, None, None, None, None, None, None, None, 91.8434722580066, None, None]"
CCC#CCC(C)=O,"[None, 124.430642136986, None, 117.759593957993, 71.9457893769847, None, None, 101.712933810022, None, None, 87.3549003809962, None, 81.6144480490075, None, 94.5881966239968, None, None]"
CC#CC(=O)C(C)=O,"[128.971297261008, None, None, None, None, None, None, 88.9010825570518, None, None, 93.6613658310183, None, None]"
CCc1ccc(C#N)[nH]1,"[76.2366959189949, 109.463297468965, None, None, None, None, None, None, None, 99.7431830590012, None, None, 84.7124599819975, None, 118.214537983022, 118.579748220991, 94.4946977830188]"
N#Cc1cccn1N,"[None, None, None, None, None, None, 68.058371122026, None, 118.293604117036, 118.358865053049, 120.924749354027, 86.2931551530373, None]"
CCc1ccc(C#N)n1N,"[77.6253733359844, 112.637865499976, None, None, None, None, None, None, 64.939651392017, None, 101.748701823003, None, None, 86.2799774639992, None, 118.124176687, 118.114764051988, 88.2823586830444, None]"
NC(=O)c1cccn1N,"[101.43118226902, None, 111.990276212006, None, None, None, None, 64.5907563880061, None, None, None, 115.862634251038, 118.011852575927, 119.208512239045, None, None]"
CCO[C@](C)(O)CO,"[87.2595190129873, 88.3846426499646, None, None, None, None, 100.330531482981, 101.313210576997, None, None, 93.499468508999, None, 101.273677509989, None, None, 109.137620298003, 95.8658049479814, None, 105.326758140994]"
CC(=O)/C(N)=C(/C)O,"[87.8575350900113, None, 98.9067135620085, 102.685572760027, None, 106.786344075018, None, 94.3503707130265, None, None, None, None, None, None, None, 71.1526180010255]"
COCCOC(C)(C)OO,"[85.722749472015, 89.8944293040407, 86.6564828640117, 89.8266583319978, 95.0180402890173, None, None, 79.8034570750498, 49.63784442702, 96.3508694050052, None, None, 95.4968296560212, None, 95.4598066250434, None, None, None, None, None, None, None, 89.6672710460435]"
C=CCCOCN(C)C,"[None, 100.415245197981, None, None, 81.930085076031, 81.1463263349766, 80.8972052620349, None, 109.384231335022, None, 106.183307926007, 85.6392907750116, None, 93.6055175300166, None, 94.2675395250216, None, 92.4891790190172, None, None, None, None, None]"
CN1CCCCN1CC#N,"[61.5147072699964, None, None, None, None, None, 53.0163528829795, None, None, None, 91.4738694570124, None, None, 91.3671929269963, None, 99.0184101640119, None, 99.0711209200215, None, 93.9468824260108, None, 79.9615893430072, None]"
CN1CC[C@H](N)CN1C,"[None, None, None, None, None, None, None, None, None, 92.8154836990137, None, None, 92.5067492710085, None, 98.7372861320083, None, None, 98.7473262760186, None, 92.2990437919978, None, 92.8399565499876, None, None]"
NCc1cc(O)ccc1N,"[75.5219631680159, 95.710810225016, None, None, 111.84343910602, None, None, None, 104.797140545011, None, None, None, None, None, None, None, None, None, None, None]"
C=C/C=C(/O)C(=O)O,"[None, 118.087781164985, None, 111.542234785996, 103.518277203029, None, None, 110.263998953013, None, None, 104.276308075006, None, None]"
CC(=O)/C=C/[C@@H]1O[C@H]1C,"[None, None, None, None, None, None, None, None, None, 94.4118665950139, None, None, 108.136743442997, 109.720576159029, None, None, 98.2591242740027, None, None]"
OC[C@@H]1CC[C@H](O)C1,"[98.8339225179783, None, None, None, None, None, None, None, 103.283588837016, 92.1045160019896, None, None, 96.1274762009985, None, 96.1450464529898, None, None, None, 97.3216258280155, None]"
CCn1cc(C#N)cc1N,"[84.6070384700139, 66.2442426028978, None, None, None, None, None, None, 111.177652057024, None, 100.118433441017, None, None, 91.2165907670199, None, 118.751058178022, 119.15768401003, 80.1761974210361, None]"
CCCCC[C@H](O)[C@@H]1CO1,"[89.298295754012, 87.6812050609928, 87.7270132179841, 89.2367998719533, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(N)n[nH]c1C(C)C,"[110.159204950028, None, 110.252703791041, None, None, None, 106.628839316059, 76.0609933990104, None, None, None, None, None, 89.2844905560469, None, None, 85.6424283200751, None, None, None, None, None, None]"
COc1cc2nc(c1)CC2,"[None, None, None, None, None, None, None, None, None, None, None, 96.6872142290477, None, None, None, None, 99.7745585090289, None, None, None]"
COc1nocc1CO,"[72.639814331016, 109.067339290002, None, None, None, None, 108.100975429981, 84.0353777709948, None, 98.6117843320041, None, None, 116.423627297013, 83.9563116370161, None, 102.921516144002]"
C=C[C@H](CCCO)OC,"[None, None, None, 92.2475880539851, 88.398447848001, 97.7439393849837, None, 86.4029692280097, 109.619547209999, None, 107.799143600994, None, 97.280210234013, None, 97.2664050360122, None, 92.8129736629844, None, 107.524922168008, 97.014146418007, None, None]"
COC[C@@H]1NC(=O)[C@@H]1O,"[84.719362580873, 86.0816846199648, None, None, None, None, None, None, None, 95.8017990300003, None, None, 94.2072986609954, None, None, 109.821605107988, None, None]"
CCCC[C@@H]1NC(=O)[C@@H]1O,"[88.9945813980298, 87.5412705539893, 88.5848180209585, None, None, None, None, None, None, None, 100.190596976013, None, None, 96.8334238260353, None, 97.571374410027, None, 98.1806856490224, None, None, 108.865908901011, None, None]"
CO[C@H]1C=COC[C@@H]1N,"[84.2518683759832, None, None, None, None, None, None, None, None, 94.8467303320218, None, None, None, 111.894894844033, 109.515380716012, 95.6267240190143, None, None, 100.760375148037, None]"
C#CCOC(=O)C(C)(C)C,"[None, 120.080749748983, 78.9098842589873, 99.3076918130306, None, 89.9734954379838, 78.3670889739666, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@](C)(N)C(=O)O1,"[None, None, None, None, None, None, None, None, None, 102.026060801016, None, None, None, 98.8276474280298, None, 101.946367158039, None, None, 100.744687423041, None]"
COc1ncc[nH]c1=O,"[68.5817136280245, 105.387626513983, None, None, None, None, None, None, None, 97.5876896440215, None, None, 111.587415434024, 113.51637809997, 91.0408882469998]"
CCc1cc(C)c(=O)[nH]n1,"[78.5484390750438, 101.451890066039, None, None, 108.827003343074, None, None, None, None, None, 100.010501893075, None, None, 85.6248580680838, None, 110.020525461057, 87.0041228500614, None, None, 103.740415389075]"
CC(=O)/C(C)=C/C=O,"[None, None, None, 98.710303245005, None, 93.4348350819838, None, 96.5391221050293, None, None, 86.5799267660266, None, None, None, 75.8275600510291]"
CC(=O)/C(C)=C/CO,"[None, None, 91.8673176000178, None, None, 95.2546111819907, None, 95.7409306570113, None, None, 88.4122530460019, None, None, 106.090436594027, None, None, 102.699377957992]"
COc1ncccc1NN,"[62.8456538590961, None, None, None, None, None, None, 87.3624304891199, 56.805879734114, None, None, None, None, 108.063324890147, 112.529933952142, None, 77.5124217161269, 79.2964298031171, None]"
CC[C@H](O)CC=C=O,"[89.9640828029719, None, None, None, None, None, None, 99.2003877740161, None, None, 97.3266459000028, None, None, 103.708412430013, 89.2405649260151, None, None]"
CC(=O)[C@@H]1C=C[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 94.7839794320019, None, None, None, 111.884227190988, 112.910204406002, None, None, 98.5860564629977, None]"
CCCC#C[C@H](O)C#N,"[None, None, None, None, None, None, None, None, 100.534471908037, None, None, 98.4599271540308, None, 88.4982217790345, None, None, None]"
Cc1nccnc1CO,"[101.274305018988, None, None, None, None, None, None, 86.7537467590158, None, 90.9931975630132, None, None, None, None, 77.6881242360043, None, None]"
CN(CCN)CCC(=O)O,"[78.2949254390061, 79.2405815020084, 74.2035667590272, 86.8215177310231, 77.609685611024, 78.3093581460053, 93.6638758669406, None, 113.442332037978, 93.3036857010296, None, None, 92.736417565035, None, 88.2848687190381, None, 99.8642922960164, None, 92.3078289180113, None, 93.3858893800361, None, 112.400039589041]"
CCC/C=C/[C@H](O)C#N,"[89.8730939980233, 74.9496749599983, 101.328270792994, None, None, None, None, None, 99.8134640670377, None, None, 97.358648859029, None, 84.4620838910232, None, 106.256098970037, 109.887493553036, None, 106.866665227029]"
N[C@H](CO)C1CCCC1,"[None, None, 98.3727034030013, None, None, None, None, None, None, None, None, None, 92.1791895730507, None, 105.331150704018, 94.0290861050173, None, None, None, None, None, None, None, None]"
CCN(CC)C/C=C\CO,"[82.8964489360167, 78.6814709830289, None, None, 66.2316924230009, 93.7253717490707, None, 99.267531237025, 83.5415281880289, 99.108143951035, None, None, 92.2218601850857, None, None, None, None, None, None, 84.1163264320758, None, 106.802659309048, 104.385494641051, 72.2683290030622, None, 107.341689540043]"
C[C@H]1[C@H](CCO)C(=O)N1C,"[None, None, None, 89.3855195050058, 98.5069903289833, None, None, None, 98.040751142019, None, 99.9408483940371, None, None, None, None, 97.967332589026, None, 91.815861862005, None, 105.343700884022, 91.7518559440239, None, None]"
C/C=C/OCCO,"[105.946737033105, None, 100.937332686089, 65.0475829401012, None, 97.282720270078, 86.6891133321077, None, None, 110.904685642107, 108.408454840132, 97.6171825670897, None, 94.2913848671041, None, None]"
COCn1ccnc1C,"[86.7368040160586, 82.6259925570218, None, None, None, None, None, 109.844195432002, None, 98.1744105590383, None, None, None, None, 118.504447141039, 115.469813617031, 89.8567787640288, None, None]"
CNC[C@](C)(N)C(=O)O,"[None, 84.2048052010307, None, None, None, None, None, 111.556039984032, 91.3301698960541, None, None, 94.9810172580751, 91.1632525020475, None, 100.171144197062, None, None, 99.681059668051, None, None]"
CN(C)CC[C@H](O)N(C)C,"[78.5170636249803, None, 78.5465565479772, 80.8451220150237, None, None, None, 76.072916070016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C(C)(C)C1CC1,"[83.4906999589075, None, 78.0734147620303, 73.5697826689866, None, 82.8763686479961, None, None, None, 94.366685947021, None, None, None, None, None, None, None, None, 103.286098873045, None, None, None, None]"
CNCCOC(=O)N(C)C,"[83.9036008810065, 84.4633389090201, None, 91.2398086000326, 98.1292299110453, None, 97.9692151160213, 91.4575542230535, None, 91.5761534240751, None, None, 94.3095826280582, 90.24395181705, None, 98.345093007071, None, 92.3868950520614, None, None, None, None, None]"
COc1c(N)n[nH]c1C,"[None, 104.047894799048, None, 109.774541933036, None, None, None, None, None, 96.0207996710181, None, None, 88.7140848750245, None, 90.2539919610247, 88.7642855950405, None, None]"
N=C1CCNCC1,"[None, None, None, None, None, None, None, 88.9456356960463, 89.1903642060348, None, 90.9850399460338, None, 96.3740872380179, None, None, None, None]"
CONC(=O)CC#N,"[59.5932747119965, 64.9365138469893, 80.4504188539858, None, 78.9117667860182, None, None, 99.6547042900105, None, None, 88.8439792380176, 91.643296886977, None]"
CC[C@H](C)OC[C@H](O)CO,"[90.0525615720338, None, None, None, 88.8628045080058, None, None, None, 98.837060063006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1cncc1CN,"[81.1049107409742, None, None, None, None, None, 74.7363219000019, None, 94.0278310870204, None, None, 115.122173631017, 115.084523091005, 81.6621387330298, None, 100.129101094026, None]"
CCCn1ccnc1C=O,"[91.0283380670315, 84.2123353090117, 90.7490965619517, None, None, None, None, 105.700753504941, None, None, 100.484271188056, None, None, 97.726369133028, None, 93.0940976950237, None, 118.458638984012, 115.550762278041, 93.1336307619952]"
CC[C@H](C)[C@H]1COC(=O)N1,"[89.4212875179868, None, None, None, None, None, None, None, None, None, 100.352494298032, None, None, 97.2124392620415, None, None, 99.5844232820096, None, None, None, 95.1975078629922, None, 105.942971979043]"
C#C/C(C)=C/CCO,"[None, 132.252541821999, 91.3797431069647, None, 101.153823291007, 67.0179612000132, None, 126.374665019001, 86.6759356429983, None, None, 106.941338798019, 79.0040106089993, None, 92.5682451530316, None, None]"
O=C1NC[C@H](CCO)N1,"[None, None, None, None, None, None, None, None, None, 103.731630263026, 92.2582557070295, None, None, 99.1263417120247, None, 93.0319743040022, None, None, 103.098473682019]"
CNC1CCC(OC)CC1,"[82.7307865600069, 83.0533261859773, None, None, None, 86.0816846200361, 84.7733283549865, None, None, None, 91.4060984850408, None, None, 93.6130476380333, 89.6578584110316, None, None, None, None, 93.3444737860336, 94.5166605980347, None, None, None, None, None, None]"
C=C[C@](C)(N)C(=O)OC,"[None, None, None, None, None, None, 99.4469988109999, None, 110.885860372012, None, 108.102857957012, 102.170387871008, None, None, 104.007734223006, None, 98.4448669380331, None, None]"
CCN1C(=N)N(C)CC1=O,"[None, 97.348608714983, None, None, None, 82.4346023120413, None, None, None, None, 101.859143407045, None, None, None, None, 100.307313650039, 91.7656611419891, None, None, 81.7405773580101, None]"
COC(CCO)CCO,"[None, 82.4666052710676, 84.3528973250492, None, None, None, None, None, 96.4462507730497, None, None, 90.7779619760572, None, None, None, None, None, None, None, None, None, None]"
C=Cn1cccc1CO,"[None, 91.8453547849662, None, None, None, None, 107.43707090798, None, None, 110.938571127986, None, 108.867163919008, 117.268881920019, 117.607109270986, 117.551888479018, 84.5969983260036, None, None]"
C=C[C@H](OCC)C(C)=O,"[None, None, None, 86.7913972989921, 87.8487499640334, None, 86.070389458029, None, 111.07662310803, None, 109.082399506035, None, 93.8232631530376, None, 101.328898302028, None, None, 94.2913848670328, None, None]"
CCOC(C(C)=O)=C(C)C,"[87.5557032609886, 58.9594906219558, None, 91.1343870879421, None, None, None, 98.4687122799729, None, 101.304425451019, None, None, 93.3645540740186, None, 94.1545879050214, None, None, 82.7094512539895, None, None, None, None, None]"
CCO[C@H](C(C)=O)C(C)C,"[87.4697345280273, 84.549307642017, None, None, 84.3742326309953, None, None, 87.2858743909921, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)[C@@](C)(O)CO,"[83.5151728100241, None, None, None, None, None, None, 96.0233097070118, 99.1652472700335, None, None, None, None, None, None, None, None, 98.9951923310348, None, None, 102.67427759802, 92.536242194041, None, 102.287732054033]"
CC1(C)O[C@@H]1CCO,"[95.3474825140059, None, None, None, None, 85.3129860950151, 97.1220779660199, None, None, None, None, None, None, None, None, 96.5027265830142, None, 92.7665379970303, None, 106.092319121023]"
CCCN1C(=O)CNC1=O,"[None, 84.6321388299862, 111.202752416997, None, None, None, None, None, None, None, 99.7237302800146, None, None, 98.2999123590068, None, 95.7264979500121, None, 83.7109556179935, None, 106.338930158006]"
COc1cc(N)cc(O)c1,"[70.7121066830319, 102.16976036201, None, None, 106.000075298041, None, None, 112.71316658, None, None, 96.4851563310228, None, None, 115.077620492023, 93.2133244050437, None, 113.703375782032, 88.1097937080164, 115.201867273994]"
C[C@@]12CNC[C@@H]1C[C@@H]2N,"[None, None, None, None, None, None, None, None, None, None, 98.6519449080097, None, None, 88.5672477690386, None, 93.3545139300083, 91.6665147200253, None, None, 98.2277488240106, None, None, 97.9196419050394, None]"
C=C1CN[C@H](C(=O)NC)C1,"[None, None, None, None, None, None, 98.6983805739995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C(C)C)[C@H](C)C(=O)O,"[None, 94.0692466809872, 75.3393580489776, None, None, None, None, None, 110.304159528983, 109.850470522022, None, 83.654479808029, None, None, None, None, None, None, None, 99.8486045710203, None, None, None]"
O=Cc1ccoc1CCO,"[None, 106.134989733057, None, None, None, None, 111.992158739001, 71.6947857770121, 96.1870895560263, None, None, None, None, None, None, None, None, None]"
OCCc1occc1CO,"[98.4329442669919, 74.9986206619818, 113.831387617995, None, None, None, None, 107.845579267019, 86.3408458369525, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)CC(=O)CO,"[None, 111.30880143805, 85.8959419560057, 80.6355340090178, None, None, 90.0902121120458, 111.492661575049, None, None, None, None, 109.598839413051]"
OCCCCC=C1CC1,"[None, 85.4372328770224, 88.182584752011, 72.7383332440169, 97.2187143519899, None, None, None, None, 102.253846568012, 91.8968105230146, None, 94.8216299720138, None, 94.2562443630145, None, 83.519565373013, None, 104.62394806102, 96.598107951023, None, None, None]"
CCOCON,"[88.5854455300283, 82.3009428949864, None, 58.3407667480198, 53.5208701190255, 101.413612017028, None, None, 94.4664598780188, None, 94.6415348890405, None, 82.6397977550226, None]"
COCOCC=O,"[84.2888914069968, 89.650328303015, 89.7864977559565, 76.3709828450125, 79.5204505159796, None, 96.1004933139953, None, None, 95.857647331002, None, 81.344619179011, None, 87.8474949460009]"
NOCCCO,"[54.9020174280341, 56.486477652993, None, 86.5516888610266, 94.9408566819981, None, None, 92.9096100490258, None, None, None, None, None, None]"
C[C@@H]1NC[C@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, 100.476741080004, None, None, None, 96.0546851570039, 89.8366984760081, None, None, 104.111273207995, None, 101.600609698984]"
Cc1cc(N)c(O)c(C)n1,"[99.4595489910039, None, None, None, None, 111.837791525034, None, None, None, None, 90.6606177930324, None, None, 112.255712519049, None, None, 74.3773867520521, None, None, None]"
CC(C)[C@@H]1C[C@]1(N)C(=O)O,"[86.5014881410107, None, None, None, None, None, None, None, 110.181167765008, None, None, None, None, 93.7109390420001, None, None, None, None, 107.641638842035, None, 94.5147780710395, None, None]"
OCC1(CO)CCNC1,"[None, 86.2197366000086, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.6737871940025, None, None, None, 91.4663393490314, 89.9822805640329, None]"
CCOC(=O)[C@@H]1CCN1,"[90.3173703700073, None, None, None, None, None, None, None, None, 101.484520534028, None, None, 96.1720293400287, None, None, 100.375712131045, None, 94.5141505620411, None, 96.4650760430379]"
CO/C=C/c1cccnc1,"[59.9886053820328, 100.664993779957, None, None, None, None, None, None, None, None, 98.0470262320745, None, None, 107.776553277051, 104.318351178043, 109.222334013074, 111.847831669045, 106.493297372045, 105.650552785068]"
Cc1c(N)ncnc1N,"[105.058184288994, None, 107.621558553907, None, None, None, None, None, None, 88.0922234560251, None, None, 98.3614082409942, None, 105.96995486601, None, None]"
CC(C)NCCCCCN,"[81.552324657986, None, 83.4643445810097, 82.7640445369943, 79.8103596740323, 87.647319575007, 87.6686548810244, 80.994469157039, 86.5479238070361, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCC(=O)NCCO,"[None, 99.4595489909682, 71.6019144450325, 89.9013319029876, None, 98.9192637419768, 99.891902692018, 82.432092276012, 98.0922068799961, 109.634607426032, None, 105.863905845028, 83.3106048760412, None, 92.3216341160121, None, 106.98714695501, 93.0426419570109, None, 91.0785387870117, None, 103.642523985001]"
CC1(O)COC1,"[90.9762548199846, 99.4777467519936, None, None, None, None, 101.522798583002, None, None, 103.357634899007, None, None, None, None]"
C[C@@H](N)CNCC1CC1,"[None, None, None, 85.2966708609849, None, 90.3355681309614, None, None, None, 100.560827286006, None, None, None, 100.734647278995, None, 91.5435229560149, None, 93.9600601150132, 89.8097155890049, None, 105.580271777031, None, None, None, None]"
C=C(C)CNC[C@H](C)N,"[None, 99.9690862989658, 89.7544947970017, 70.9731504269792, 85.530104209002, None, None, None, 110.427778802027, None, 88.7172224200166, None, None, 78.124242991009, None, 93.4015771049964, 90.9279366269996, None, None, 100.553924687023, None, None, 102.230001226, None]"
CC(=O)/C=C/CCC=O,"[None, None, 96.0471550490229, None, 99.3491074069973, 65.0607606290323, 84.2562609390435, None, 94.4915602379911, None, None, None, 105.095834829042, 81.0132944269915, None, 89.714334220996, None, None]"
CC(=O)[C@H](O)CC(C)C,"[88.7310276179818, None, None, None, None, 87.1038967809879, 88.0922234560251, None, 95.0789086620063, None, None, None, 105.795507364023, 97.8016702130163, None, 94.7588790719939, None, None, None, None, None, None]"
C#C[C@]1([C@H](O)CC)CO1,"[None, None, None, None, None, 89.6641335009801, None, None, None, 131.82646321104, None, 106.586796213023, 96.9946936390205, None, 99.1520695810311, None, None, 103.040742854022, None]"
CO/C=C/COC(C)=O,"[65.8545595140256, 102.150307582916, None, None, 80.0350078960002, 102.206155883989, 94.164000539962, None, None, None, None, 108.831395906027, None, 84.4169032430659, None, 97.2902503780233, None, None]"
CO/C=C/CCOC,"[64.3322226800168, 100.767277746984, None, None, 72.4496791039967, 86.2373068519999, 85.7302795799959, 97.906464216037, None, None, 108.629338008038, 108.411592385017, 85.9467701850201, None, 94.1765507200373, None, 95.2458260560129, None, None]"
CNC(=O)N1CCNCC1,"[90.981902401006, 93.0934701860253, None, 89.9094895200027, None, None, None, None, None, None, 93.9217820660028, None, None, 100.931057595998, 90.7992972820033, None, 91.3220122790034, None, 95.0406306130316, None, None, None, None]"
CO[C@](C)(N)C(C)=O,"[85.4284477509733, None, None, None, None, 85.5150439929686, None, 95.1686424490294, None, None, 100.077017847014, None, None, 102.356758044001, None, 94.2305164940081, None, None]"
CN1[C@H]2CC[C@@H]1C[C@@H]2C#N,"[80.9976067019954, None, None, None, None, None, None, None, None, None, None, 91.6075288739959, None, None, None, 97.2883678509924, None, 97.4239097950069, None, None, 98.4191390689911, None, None]"
COc1ccnc(C)c1C,"[73.0941308470104, 102.413861363036, None, None, None, None, 98.8157247569886, None, None, None, 97.1120378220096, None, None, 111.748685247009, 105.530071057015, 91.4845371100211, None, None, 88.9054751200407, None, None]"
CC[C@H](CN)C(C)C,"[86.7750820649976, None, None, 84.5235797730106, None, 84.7607781750181, None, 98.6243345120081, None, None, 94.8366901880115, None, None, 88.5898380930172, None, 97.5832970810325, None, 91.9237934100178, None, None, None, None, None, None]"
CN(C)CCOC=O,"[78.6701758209861, None, 79.2694469159712, 79.7369411210037, 94.0416362849856, 100.656836162977, None, 91.9765041660274, None, None, None, None, None, 88.4499035860138, None, 95.8783551280211, None, 98.3896461460299]"
CCc1cccc(CO)n1,"[79.861187903011, None, None, None, None, None, 97.4697179520339, 87.7345433260008, None, None, 100.443483103017, None, None, 86.7537467590515, None, 112.498558502042, 110.457899234058, 112.619667739022, 78.5704018900597, None, 104.285720710018]"
CCCCC1=CCNC1=O,"[89.0610973520402, 87.8807529229883, 76.6119463009392, 110.041860767003, None, None, None, None, None, None, 100.169261670031, None, None, 96.9074698880267, None, 97.6253401840334, None, 85.7428297600356, None, 114.231110850984, 75.0820793590207, None, 108.062069872007]"
CN(C)/C=N/C=C/C#N,"[None, None, None, None, 105.347465938013, None, None, None, 91.1651350290428, None, None, None, None, None, None, 103.189462487039, 108.545251802036]"
CC[C@H](C)[C@H](N)C(=O)NN,"[88.8734721610145, None, None, None, None, None, None, 83.3237825650079, 83.3005647320308, 99.5913258810279, None, None, 96.5315919970483, None, None, 98.9368339940395, None, None, None, 98.6506898900129, None, 82.0248389350058, 88.015039849006, None]"
CCCC1=CCC(C)=C1,"[89.5731446960315, 74.498495988996, 104.992295844018, None, None, None, 106.95890905001, None, None, 100.371947077019, None, None, 97.0593270660357, None, 85.4723733810407, None, 115.083895582043, 79.7664340440362, None, 82.4678602890287, None, None, 113.885980901035]"
C#CC(C)(C)C(N)=O,"[None, 115.230732687993, 72.852539882014, None, 73.7467402070035, 103.965691120006, None, 131.643230583004, None, None, None, None, None, None, None, None]"
CN(C)/C=N/c1ncc[nH]1,"[77.4113927669896, None, 103.328769484973, None, 109.448864762002, None, None, None, None, None, 90.7967872460454, None, None, None, None, None, 105.397039148994, 114.965296381021, 119.033437228023, 87.2632840670491]"
CN(C)C1(CN)CCCC1,"[76.8962078780419, None, 72.9523138130117, 69.2424806050327, 84.8247840930349, None, None, None, None, None, 90.4629524580678, None, None, None, None, None, 87.6366519220696, None, 97.1302355830706, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)C(C)(C)N,"[None, None, 97.9999630569793, None, 81.44564812797, None, 87.8355722749954, 98.9675819349975, None, None, None, 91.4086085209988, None, 105.403314239014, None, None, None, None, None, None, 100.517529165008, None]"
C=C1C[C@]1(C)CO,"[None, None, None, None, None, None, None, 106.685942634986, None, 97.6178100760167, None, 98.6174319129898, None, None, 94.4495171349902, None, None]"
CCCNC(=O)N1CCC1,"[90.2389317450627, 82.718236380003, None, 96.8986847620132, None, 92.3925426330471, None, None, None, None, 99.5819132460516, None, None, 98.1373875280247, None, 92.7439476730517, None, 102.953519103029, 92.843094095051, None, 100.612283024018, None, None, None]"
COc1nccc(C=O)n1,"[86.2793499549651, 108.421005019993, None, None, None, None, 91.935088572025, None, None, None, None, None, None, 106.122439552982, 116.758089593989, None]"
C[C@H](O)c1cccnn1,"[None, None, None, None, None, None, None, None, None, 101.771292147017, None, None, None, None, 110.61038392103, 111.343941942033, 108.38837455204]"
C/C(=N\O)C(=O)N(C)C,"[None, None, 62.1729642109753, 89.6817037529714, None, None, None, None, 88.9061026290035, None, None, 81.5096540459867, 92.0486677009879, None, None, None, None, None]"
O=C/C=C/CCC=O,"[None, 98.0457712140063, None, 101.338310936969, 65.4385210470059, 84.3121092400095, None, None, 111.64577377102, 106.325124960005, 81.6979067460108, None, 89.5562019530029, None, None]"
C[C@@H]1NC[C@@H]1N,"[None, None, None, None, None, None, 100.287233362019, None, None, None, 94.7149534420334, 93.1254731450515, None, None, 99.4777467520293, None]"
CN[C@@H]1CCC[C@@H]1C(=O)O,"[84.5731529839925, None, None, None, None, None, None, None, 113.060806565978, None, 94.8379452060083, None, None, 94.3120926640162, None, 97.668010795997, None, 95.4660817149919, None, 96.3226315000408, None, None, 113.471197452012]"
CN1CCC(CC#N)CC1,"[82.3197681650102, None, None, None, None, None, None, None, None, None, 92.0687479890086, None, None, None, None, None, None, 97.0806623720175, 92.6272309989896, None, None, None, None, None]"
CC(=O)c1nonc1C,"[90.2979175909851, None, None, None, None, None, None, 115.14539146403, None, 94.4658323690204, None, None, 93.1543385590499, None, None]"
COC(=O)N1C[C@H]1CO,"[92.5933455130039, 101.457537647025, None, 92.3166140440248, None, None, None, 95.735910585024, None, 98.7128132810344, None, None, 103.695234741046, None, None, 91.6891050440397, None, 105.467320156995]"
Cc1cnc(NN)cn1,"[101.353371153002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 106.519652750014]"
COC1(OC)CCOC1=O,"[None, 77.4339830909683, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.122319023959, None, 96.841581442979, None]"
CO[C@]1(C)OCCC1=O,"[None, None, None, None, None, None, None, None, None, 95.5062422909975, None, None, 101.232889424985, None, None, 94.782724414005, None, 91.1193268720157, None]"
CCNC[C@@H]1CCOC1,"[82.5506914769979, 82.5368862789971, 82.6805858400267, None, None, None, None, None, None, 100.381359712031, None, None, 90.4466372240376, None, 92.8882747430083, 89.9879281450187, None, None, 96.2761958340154, None, 92.1434215600341, None, 91.8045667000335, None]"
NC[C@@H]1CCOC1,"[86.5692591130179, None, None, None, None, None, None, 98.3789784930212, None, None, None, None, 96.2843534510304, None, None, None, None, None]"
O=CCCCCC(O)O,"[None, 84.5373849710114, 82.223759288003, 87.254498941, 89.9270597720297, 88.4712388919956, 98.8734555850211, None, 88.5728953500243, 88.0068822320266, None, 96.1707743220318, None, 92.9754984940378, None, 94.7080508430152, None, 92.115183655034, None, None]"
C=C(O)C[C@H](O)C(O)O,"[None, 112.123935628989, None, None, None, None, 102.234393788989, None, 113.447352110001, None, 85.342479018012, 88.3538947090065, None, None, 110.03495816802, 95.2753189790098, None, None]"
COC1=NCCC(C)(C)C1,"[81.4469031460025, 102.249454005023, None, None, None, None, 86.7117036560506, None, None, None, 97.7081713720383, None, None, 85.7221219630165, None, 98.1085221140619, None, None, None, None, None, None, None, 91.8171168799305, None]"
C/C=C(/OC)C(C)=O,"[104.960920394025, None, None, 62.3499217490279, 92.8117186449876, None, None, 81.1620140600084, None, None, 108.227732248017, 96.7468275840399, None, None, 94.6747928660278, None, None]"
CN(C)C1(CO)COC1,"[77.9717583040373, None, 81.407997588065, 79.7890243680505, 94.9923124200109, None, None, None, None, 87.5695084590251, None, None, None, None, None, 93.0081289620267, None, 99.5229274000579, None, None, None, None]"
NCCc1ccnc(N)c1,"[86.9771399630225, 72.1177268430144, 101.385374112028, None, None, None, None, 107.185439799045, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c[nH]c(=O)c(N)c1N,"[106.823994614994, None, None, None, None, None, None, None, None, None, 89.2035418950372, None, None, 112.62029524802, 86.6175773060386, 79.3265502350411, None, None, None]"
CN1C=CC(CN)=CN1,"[37.9373116129908, None, None, None, 91.2699290319922, 67.437137212025, None, None, None, 85.9467701850201, None, None, 95.755990873009, 111.09858592301, 76.1802201089948, None, 99.5361050890246, None, 95.4591791160093, 51.1331983740256]"
CCc1cc(CO)ccn1,"[80.1900026190369, 98.0445161959738, None, None, 98.2679094000162, 84.6679068430029, None, None, None, None, 100.333669028044, None, None, 87.1471949019855, None, 112.170998804013, 82.0719021099226, None, 102.879473041001, 112.934049748013, 105.653062821026]"
CO[C@H](C#N)C(C)=O,"[None, None, None, None, None, 88.8326840760105, None, 97.6259676929962, None, None, None, 94.4444970630029, None, None]"
C[C@H](CO)C(N)=O,"[None, None, 97.0605820839968, None, 103.028192674018, None, 102.069358922014, None, None, None, 93.6795635920437, None, 102.679925179042, 112.519893808024, None]"
COC(=O)C(=C=O)OC,"[None, None, None, 90.7528616160136, None, None, None, 56.5222456659741, 98.3105800120155, None, None, None, None, None]"
C=CC[C@@](C)(O)CC(C)=O,"[None, 101.901814018973, None, None, None, None, 85.7560074490023, 87.5092675949988, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC(=O)NCC(N)=O,"[82.3881666459802, 81.8409787980063, 84.9885639419781, None, 99.0353529070048, None, 82.3919316999707, 104.265012912999, None, 93.0489170470308, None, None, 92.5199269599039, 84.2857538620047, None, 110.434681400974, None, None, 115.767880391992, None]"
CN[C@@H](CO)C(N)=O,"[86.7813571550175, None, None, 98.4492595009507, None, 105.14289800403, None, 92.2783359950145, None, None, 96.8152260650456, None, 95.6035061860373, None, None, 109.141385351993, None]"
O=C1N[C@H](CCO)CO1,"[None, None, None, None, 87.9020882290058, 95.7654035079852, None, None, None, 105.540738710024, None, 99.2631386740004, None, 93.5835547150007, None, None, 95.6468043069993, None]"
C=C=CCCCN,"[None, None, None, 76.2511286260298, 81.402350007008, 86.2429544330213, None, None, None, 85.1899943310046, None, 97.5763944820143, None, 90.0619742070101, None, 97.7520970020344, None]"
C[C@@](N)(C(=O)O)[C@@H]1CO1,"[None, None, None, None, 111.707269653007, None, None, None, None, 101.914991708011, None, None, 103.983888881031, None, None, None, 101.291875271015, None]"
CC(=O)N/N=C/C(C)C,"[None, None, 87.5105226129956, 73.1669218910049, None, None, 71.6157196430334, None, 97.2733076350304, None, None, 99.4037006900379, 101.256107258034, 77.9472854530277, None, None, None, None, None, None]"
CN[C@H](CO)C(C)C,"[82.3473785609762, None, None, 96.0195446529856, None, 86.7913972989564, None, 91.2140807309905, None, None, 93.6952513170041, None, 90.3826313060209, None, 102.947244013009, 93.5760246070197, None, None, None, None, None, None]"
COCC(=O)C1CC1,"[84.282616316977, 78.2321745389862, 79.8492652319698, None, 94.901323614991, None, None, None, 96.2190925150169, None, None, 82.1101801590044, None, 103.835796757013, None, None, None, None]"
CNC(=O)c1cc(=O)[nH][nH]1,"[97.6611081969788, 101.566096703964, None, 103.114788916014, None, None, None, None, None, None, 92.4891790190172, None, None, 106.421761346011, None, 82.3404759620293, None]"
O=C1CC1=O,"[None, None, None, None, None, 52.307895222056, None]"
CCOC(OCC)=C(C)C,"[88.1919973869872, 43.6903141249835, 99.4658240809167, None, None, None, None, 99.69109981199, None, 101.257989784993, None, None, 94.2832272500177, None, None, None, None, None, None, 86.020188737906, None, None, None, None, None]"
COC(=O)c1c[nH]oc1=O,"[94.1646280490318, None, None, 115.59594292607, None, None, None, None, None, None, 98.1009920059383, None, None, 117.489765088068, 81.0760453270471]"
CC(=O)COC(=O)C(C)C,"[88.4379809150082, None, 82.4226796410001, 87.5600958240132, 100.550159632997, None, 93.9192720300092, 82.2739600080189, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1NC(=O)[C@H]2CC[C@H]21,"[None, None, None, None, None, None, None, None, None, None, 100.263388020043, None, None, None, 108.917364639024, None, 99.1501870540359, None, 98.0068656560332, None, None]"
NOC1CCC(N)CC1,"[57.0085651410304, 58.5635324430281, None, None, None, 87.1145644340323, None, None, None, 81.6910041470283, None, 95.5049872730363, None, None, None, None, 90.3079577350311, 99.0566882130222, None, None, None, None, None]"
NCC1CC(O)C1,"[86.347120927008, 82.6059122690012, None, None, 98.0018455840102, None, None, 96.0270747609666, None, 90.492445381029, None, 97.3498637330155, None, None, 94.0259485600252, 101.534721254008, None, None]"
NO[C@@H]1CCC[C@@H](N)C1,"[None, None, None, None, None, None, None, None, None, 81.851646451015, None, None, 98.3080699760218, None, 97.6460479810168, None, 98.6713976870319, None, None, 101.669635689024, None, 99.2976516690203, None]"
CC(C)(C#CC=O)CO,"[75.530120785031, None, 125.216283405, None, 114.969688944046, None, 70.5439342710285, None, None, None, None, None, None, None, 86.8510106540199, 96.5190418170443, None, 103.97635877305]"
CN[C@H](C)CC(=O)O,"[83.1418049550036, None, None, None, 94.7413088200383, None, 111.259228227032, 91.4293163180178, None, None, 93.0922151680284, None, 100.350611771037, None, None, 92.1371464700499, None, 111.523409516043]"
NCc1cccc(N)n1,"[77.6649064030273, 91.6596121210071, None, None, None, None, None, None, None, 100.296018488032, None, 75.1667930740209, None, 113.137990173033, 110.095199032046, 112.502951065031, 96.5504172670364, None]"
CN1CC[C@H](CCO)O1,"[67.2564146200176, None, None, None, None, None, 97.3316659719901, None, None, 95.3487375320028, None, None, 94.9904298930157, None, 96.9978311840126, None, None, 97.6636182330081, None, 90.421536863994, None, 105.459162540016]"
CN1CC[C@H](CO)O1,"[None, None, None, None, None, None, None, None, 95.7741886340344, None, None, 93.5973599130372, None, 98.5898215170239, None, None, 93.2089318420191, None, None]"
CCC1CCC(C=O)CC1,"[88.9776386549655, 86.9878076159599, None, None, None, 82.7019211459728, None, None, None, None, 99.2236056069932, None, None, None, None, None, None, None, None, None, 84.1734297510029, None, None, None, None, None]"
CCCC/C=C/[C@H](O)CC,"[89.1589887559714, 87.9253060619828, 74.4131547649975, 99.8247592290092, None, None, None, None, 90.9298191539948, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCOCC(C)(C)C=O,"[84.8624346330112, 89.6089127090125, 89.2355448540278, 85.21383967298, 71.5059055680253, 76.5115448609787, None, 81.2937909500324, None, 96.0452725220633, None, None, 96.1588516510263, None, 93.2660351610533, None, None, None, None, None, None, None, 88.1781921890578]"
CN(C)CCNC(=O)O,"[82.5168059909765, None, None, None, None, 109.178408383007, None, 112.32787605401, 94.4288093380068, None, None, None, None, None, 91.0703811700323, None, 91.0942265120434, None, 110.146027260918, 111.718564815014]"
Cc1ccnc(C)c1C=O,"[102.090066718961, None, None, None, None, 97.5017209109888, None, None, None, None, 92.470353749029, None, None, 112.580762180978, 105.747189171038, 91.9357160810234, None, None, 87.4590668750186]"
CN(C)C#C/C=C/C=O,"[67.5093007470212, None, 119.927637553012, None, 120.817445315013, None, None, None, 92.1245962900459, None, None, None, None, None, None, 113.841427762041, 88.9581858760503]"
CCC[C@H]1C[C@@H]1C(=O)OC,"[89.3679492529788, 85.3462440719668, None, None, None, None, None, 101.030831526996, 92.5594600269824, None, 99.8586447150307, None, None, 97.1842013570057, None, 95.5853084249762, None, None, 108.129213335016, None, None, None, None, None]"
CCC1=C(C)C=CC1,"[None, 104.51664402197, None, 106.232253627955, None, None, None, None, 99.9276707049991, None, None, None, None, 86.278094937004, None, None, 113.425389295021, 114.398028244991, 79.3140000550014, None]"
Nc1ccc(O)cc1CO,"[105.715186212047, None, None, None, 110.309179601006, None, None, 100.743432405044, 84.3045791320285, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](O)[C@H]2O[C@H]2C1=O,"[None, None, None, None, None, None, None, None, None, None, None, 101.01326127504, None, None, None, 97.0750147910317, None, None, 104.679796362022, None, None]"
O=C(O)/C=N/O,"[None, 110.861387521002, 100.956157956006, None, 65.289801413989, 115.476088707015, None, 83.5936114350044]"
C[C@@H]1C[C@@H](C)CN(N)C1,"[None, None, None, None, None, None, 63.1550157960284, None, None, 99.4790017700261, None, None, None, 97.9208969230363, None, None, None, None, None, 88.5314797560219, None, 76.4186735290348, None, None, None]"
COC1CCN(N)CC1,"[83.2327937599879, 82.6674081509886, None, None, None, 63.479437948994, None, None, None, 94.51854312503, None, None, 93.1468084509976, None, None, None, None, 76.7606659339917, None, None, None, None, None]"
CC1(C)CCCN(N)C1,"[None, None, None, None, None, None, 63.1060700940093, None, None, None, None, None, None, None, None, 97.8663036400314, None, 97.7972776500273, None, 88.0219424480242, None, 76.4494214700285, None, 88.6356462500086, None]"
C[C@H]1CC=CO[C@@H]1CO,"[None, None, None, None, None, None, None, 97.6309877650191, None, 100.428422887055, None, None, None, 83.6626374250441, None, 111.814573692021, 109.704888434069, None, 94.3277803890122, None, 104.980373173048]"
CN/C=C1\CCOC1=O,"[76.0302454580167, 106.542243074028, None, None, None, None, None, None, None, 90.2941525370303, None, None, 85.5018663040376, 105.442847306057, None, None, None, None]"
CCCN(O)C(C)(C)C,"[89.7074316220135, 82.079432217975, 66.0371646329926, 62.233832584, 64.4238389939995, 85.0795527469981, None, None, 100.016149474025, None, None, 97.4716004790292, None, 92.7131997320223, None, 69.6716967610191, 99.5800307190207, None, None, None, None, None, None, None, None]"
CC(C)N(O)CCO,"[86.1500831010061, None, 68.3325925549401, 62.7998457019977, 69.9402706129831, 83.1963982380085, 97.9598024810094, None, None, None, 94.6729103389969, None, None, None, 69.3353519370122, 93.6281078539952, None, 93.2478373999922, None, None]"
COC/C(N)=C\C#N,"[83.8565377060183, None, 97.8637936040378, None, None, None, None, 96.5221793619294, None, None, None, None, 95.1253443280317, None, 108.923012220045]"
COc1ccc(CN)cn1,"[76.5209574959906, 104.265640421997, None, None, None, 96.156969124031, 75.4654873580515, None, None, None, 97.3398235890409, None, None, 113.508847992024, 110.48488212099, 79.8298124530189, None, 99.5153972920412, None, 105.592821957035]"
COC(=O)[C@H]1NCC[C@H]1N,"[None, 100.874581785998, None, None, None, None, None, None, None, None, 98.4122364700085, None, None, None, 94.0479113750054, 90.3801212699916, None, 97.3479812060203, None, None, 98.8314124819846, None]"
CCCCC1=C(C)CC=C1,"[89.6804487349032, 88.0890859109974, 74.257532532998, 104.972843064995, None, 107.343572067038, None, None, None, None, 99.9992067310325, None, None, 97.5280762890293, None, 97.518663654053, None, 85.0368821350344, None, 81.4243128220595, None, None, 79.70619318001, None, 114.41057842503, 113.227723960021]"
C=C(/C=C/OC)CO,"[None, None, None, 101.299405379031, None, 88.7762082660104, 85.2226247990292, 110.953631344019, None, 102.625959405035, 108.702756561031, 97.4025744890251, None, None, 82.5670067110281, None, 103.911097837036]"
C[C@@]1(N)CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.272422492028, None, None, 99.2411758590202, None, 98.6550824530375, None, 96.4443682460188, None, 97.9554099180205, None, 97.3197433010559, None, None, 104.796513036012]"
CCN[C@H](C(N)=O)C(C)C,"[84.8856524659882, 82.4371123479993, None, None, 102.883865604062, None, None, 86.694133403988, None, 100.373202095016, None, None, 92.5230645050743, None, 93.6946238080413, None, 114.55616051302, None, 93.8584036570202, None, None, None, None, None, None]"
C=Cc1cn(C=C)cn1,"[None, None, None, None, 90.5363710110251, None, None, None, None, None, None, None, None, None, 112.045497004009, None, None]"
OCCCc1cnccn1,"[94.579411498019, 85.8909218840184, 78.3269283979967, 97.9315645760093, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCCc1ccncn1,"[98.3890186370315, 89.4194049910629, 83.144314991033, 100.976238244063, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCCc1cccnn1,"[96.9087249060235, 87.7828615189501, 81.3778771560341, 101.12433036801, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)/C(C)=N/N,"[89.6810762440087, 92.8060710640018, None, None, 95.5445203399722, 98.8201173199775, None, 70.6913988860128, 101.433692305013, None, None, 95.687592392039, None, 87.1591175730268, None, None, 89.5599670070291, None]"
C#CC1=C(C=C=O)CCC1,"[None, 144.746873521022, None, None, None, None, None, None, None, None, 118.964411238054, 94.2549893450176, 82.4967257030272, None, 95.5658556459896, None, 83.0884666899956, None]"
CCC[C@H]1[C@@H]2C(=O)OC[C@@H]21,"[89.6365231049785, 85.6480759009895, None, None, None, None, None, None, None, None, None, 99.9508885380118, None, None, 97.4075945610481, None, None, None, None, None, 94.7463288920256, None, None]"
CN[C@@H]1CNC[C@@H]1O,"[None, None, None, None, None, None, None, None, 92.9108650670226, None, None, 92.8625468740019, None, 90.819377570024, None, 94.6314947450302, 90.3813762880241, None, None, None]"
CC(C)(C)NC(=O)C(=O)O,"[81.5623648018893, None, None, 103.887252494883, None, None, None, None, None, 102.03986599891, None, None, None, None, None, None, None, None, 114.266878863787, None]"
CCCCCN(N)C(=N)N,"[None, 87.3605479620176, 87.9064807919947, 81.7066918719886, 61.6019310209902, None, 81.3446191790467, None, 103.947493359016, 100.12972860306, None, None, 95.5658556460253, None, 95.1849576829882, None, 96.8861345820092, None, 94.2229863859914, None, 80.7327979040219, None, 100.297273506029, 101.391021693014, None]"
CCCCC/N=C(\N)NN,"[88.92555540799, 87.3116022599985, 88.653844011034, 76.9978643359993, 84.3365820910191, None, None, 78.136793171013, 64.8800380370248, 99.970341317034, None, None, 96.8509940780623, None, 97.2758176710241, None, 98.4718498249294, None, None, None, 101.227869353034, None, 83.2647967190141, 78.166913603044, None]"
CC1(C#N)COC1,"[84.4394935670446, None, None, None, None, None, None, 102.707535575043, None, None, None, None, None, None]"
CCc1coc(N)c1C#N,"[None, None, None, None, None, 117.949729185012, None, None, None, None, 100.554552195914, None, None, None, None, 119.739384853024, 83.6362820470393, None]"
CC(C)[C@H]1O[C@@H]1C=O,"[86.5510613519925, None, None, None, None, None, None, None, None, None, None, 92.5544399549951, None, None, None, None, None, 90.1140574540213]"
CO[C@@H]1CCC[C@H](C=O)C1,"[86.638285103129, None, None, None, None, None, None, None, None, None, 97.3310384631344, None, None, None, 97.6554606161357, None, 97.5832970811039, None, 99.3039267590758, None, None, 89.5963625291155, 99.544262706111, None]"
CCC(=O)COCOC,"[84.6239812130068, 83.3859059559937, None, 79.9364889829993, 77.7540126810163, 88.0476703169949, 88.8433517290192, 83.9387413850247, 100.523804255028, None, None, 89.5260815210433, None, 84.1062862880298, None, 95.2828490870264, None, 96.0333498510221, None, None]"
COC(=O)c1cocn1,"[94.2543618360192, None, None, 111.450618471977, None, None, None, None, None, None, None, None, 120.852585818996, 117.863760452015]"
Cc1cn(C)c(=O)n1N,"[None, None, None, 70.9160471080164, None, None, None, 54.64536624704, None, 85.5244566280162, None, None, None, 93.0118940160172, None, None, 81.8290561270364, None]"
Cc1cn(N)c(=O)n1C,"[None, None, None, 53.4524716380198, None, None, None, 71.5052780590268, None, 84.6051559430187, None, None, None, 81.8127408930419, None, 92.8562717840178, None, None]"
C[C@@H]1CN(N)C(=O)N1C,"[None, None, None, 73.7254049010217, None, None, None, None, None, 100.919134925028, None, None, None, 91.3345624590074, None, 80.7685659170386, None, 92.176052028023, None, None]"
C[C@@H]1COC(=O)[C@@]1(C)C=O,"[None, None, None, None, None, None, None, None, None, None, 100.580280065028, None, None, None, 96.2115624070359, None, 100.344336681017, None, None, None]"
CC[C@H]1C[C@H](C=O)C(=O)O1,"[91.1626249930134, None, None, None, None, None, None, None, None, None, 100.620440640998, None, None, 98.3055599400282, None, None, 98.5063628200206, None, None, 91.1852153170277]"
CCCCC1=COCC1=O,"[88.8282915129859, 87.8951856299876, 77.1434464240241, 110.637994316996, None, None, None, None, None, None, 100.228247516025, None, None, 96.6376410180302, None, 97.5845520990294, None, 86.7631593940277, None, 112.432042547996, 84.2838713350095, None]"
NCCCC/N=C(\N)NO,"[92.2877486300264, 86.9194091350256, None, 83.0464235870304, 90.287249938012, None, 102.107636971024, None, 60.0601414079949, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=CCc1ccc(CO)o1,"[None, 67.8519206610122, 102.165995307984, None, None, None, 106.765636277999, 79.2317963759593, None, None, None, None, None, None, None, None, None, None]"
COCOC(CO)CO,"[83.2760918809856, 87.9767617999956, 89.2474675250333, 87.1013867450299, 84.6704168790323, None, None, None, 94.3428406050099, None, None, 94.9063436870496, None, 94.3942963430226, None, None, None, None, None, None]"
COC(=O)C[C@H](N)C(C)=O,"[94.3365655150257, None, None, 94.4815200940164, None, None, None, 86.2680547929936, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)COCCCO,"[None, 109.687945691005, 89.2116995120166, 78.1229879730122, 86.3483759449692, 88.0784182580243, None, 95.1623673590096, None, 84.9559334740248, None, 89.4369752430186, None, 95.403958324006, None, 91.1776852090111, None, 103.08404097502]"
CCCOCN1CCOC1,"[90.0801719679998, 85.1918768579642, 84.3365820909834, 82.137790555006, 76.2448535359743, None, None, None, None, None, 99.9527710649, None, None, 97.8669311489585, None, 93.4818982569007, None, 93.1091579110213, None, 90.6976408240103, None, 93.4197748660219, None, 90.1077823640014, None]"
CCC[C@@H](O)[C@H](O)COC,"[89.0705099870164, 88.8747271790113, None, None, None, None, None, 87.8700852700153, 85.1391661020259, 100.058192577026, None, None, 96.9859085130427, None, 98.1668804510573, None, None, 107.914605257023, None, 105.402686730016, 95.8168592460336, None, 95.8946703620512, None, None]"
CC[C@H](C(=O)O)N(C)C,"[88.9173977910106, None, None, None, 109.066711781004, None, 78.2610399530203, None, 98.8571403510267, None, None, 96.3533794409989, None, None, None, 92.7866182850153, None, None, None, None, None]"
CC1(C)COC(=O)[C@]1(C)O,"[87.9296986250431, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.7587502550455, None, 101.303170433022, None, None, 105.477360301006]"
CN(C)C[C@](C)(O)CO,"[78.0138014070025, None, 82.254507229068, None, None, None, None, 98.7510913300447, 92.6937469530357, None, None, None, None, None, 95.8996904340385, None, 102.326010103043, None, None, 108.26099022504, 94.8561429670337, None, 106.210918322044]"
CCc1nc(N)no1,"[None, None, None, None, 116.55414916904, None, None, None, None, None, None, None, None, 98.4894200769207, None]"
CCCc1nc(N)no1,"[None, None, None, None, None, 116.556659204998, None, None, None, 100.816223449003, None, None, 98.0633414660333, None, 88.9563033489837, None, 98.5233055629778, None]"
CCCCc1nc(N)no1,"[89.9471400600146, None, None, None, None, None, 116.526538773039, None, None, None, 100.235150115007, None, None, None, None, 98.3645457860219, None, 88.768050649031, None, 98.4523970460498, None]"
CN(C)C1=CC(=O)C1,"[None, None, 111.914347622984, None, None, None, None, None, None, None, None, None, None, None, 112.919617041014, 91.3866457059829, None]"
C[C@@H]1OC=CC[C@@H]1O,"[None, None, None, None, None, None, None, None, 99.7758135270258, None, None, None, 107.415735602034, 109.569973999053, 81.9884434130263, None, None, 103.658211710033]"
CON(C)C(=O)[C@H](C)C#N,"[58.197694695953, 63.2428670559849, 79.2537591910108, 78.9243169659865, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(C)(C)CN,"[83.0319908800312, 85.7315345979928, 84.3152467850016, 88.575405386018, None, 79.4765248860191, 87.2413212519976, 95.2382959479962, None, None, 94.1640005399977, None, None, None, None, None, None, None, 92.2519806170097, None, 97.6592256700192, None]"
COCCCNCCOC,"[83.7523712119959, 85.7296520710332, 86.0339939360139, 81.7273996690077, 84.7425804140284, 85.844486217993, 79.9364889829993, 86.8597957800334, 86.1770659880093, 95.0883212970182, None, None, 93.8370683510384, None, 98.66198505202, None, 90.3230179510287, None, 93.9675902230299, 90.7296437830009, None, 95.1441695980556, None, 95.4987121830165, None, None]"
NCC[C@@H]1COCCN1,"[85.4089949720224, 80.5206998620224, None, None, None, None, None, None, None, 98.9148711790236, None, 90.178063372038, None, 96.9507680090244, None, None, 95.0958514050349, None, 95.4077233780322, None, 92.0712580250379, None, 92.8926673060329]"
COC(=O)C1=CNCCN1,"[67.1020474060506, 100.114040878028, None, 106.220958466019, None, None, None, None, None, None, 96.2824709240709, None, None, 112.549386731021, 73.5735477230484, None, None, None, None, 79.9961023380628]"
CC[C@H](O)CCCN,"[90.5181732499997, None, None, None, 92.5224369959689, 83.9399964029859, 90.7108185130127, 100.00422680302, None, None, 98.1769205949962, None, None, 108.484383429011, 96.7769480159995, None, 96.2617631270161, None, 91.6050188380023, None, 100.179929323004, None]"
CC1=NC(C)(C)NC1,"[None, None, None, None, None, None, None, None, 91.6677697380222, None, None, None, None, None, None, None, None, 91.5190501050053, 77.3599370290125, None]"
COc1c(C)c[nH]c1C,"[None, None, None, 108.172511455978, None, None, None, 108.218319613005, None, 94.9245414480393, None, None, 89.339083839016, None, None, 117.614639379002, 88.5383823550401, 85.931082459917, None, None]"
C[C@@H](O)C1=CCCC1,"[None, None, None, None, None, None, None, None, 100.711429446018, None, None, None, 103.771790839031, 112.258850064041, 83.3758658120191, None, 95.0494157390451, None, 84.2280230339364, None]"
CONc1ccc(C)cc1,"[None, 43.9438277609854, 84.1809598589839, None, None, None, 103.177539816034, None, None, None, 96.5096291819967, None, None, 73.4800488819991, 111.629458537025, 110.81620687301, 88.7674231399969, None, None, None, None]"
C=CCOC(=O)NO,"[None, None, None, 99.3635401139609, None, 82.716353852972, 70.8382359919988, None, None, None, None, None, None, None]"
CN1CCNCCC1=O,"[90.9875499820631, None, None, None, None, None, None, None, None, 91.2341610190469, None, None, 91.6922425890674, None, 90.1171949990847, None, 96.6225808020682, 90.2615220690413, None, 95.3876430900829, None]"
CCN1CCNCCC1=O,"[82.9190392599597, 91.8422172399741, None, None, None, None, None, None, None, None, 100.563337321964, None, None, 92.5142793789895, None, 93.3187459170272, None, 91.0239455040069, None, 95.32551969899, 91.0634785710141, None, 96.5453971950134, None]"
C=C(C)CN1CCC1=O,"[None, 101.423652160967, 89.955297676994, 85.2320374339698, None, None, None, None, None, 110.531945296014, None, 88.902337575013, None, None, 81.2410801939871, None, 96.8440914790084, None, 99.7168276809964, None]"
COC(=O)N[C@H](C)CO,"[94.0730117350134, 101.451890066003, None, 103.707784921015, None, None, None, 97.5142710910285, 98.3369353900203, None, None, 107.415735602034, None, 101.964564919029, None, None, 94.0642266090356, None, 103.802538780025]"
O=C(O)CNCCCCO,"[None, 109.96906972308, 85.7283970531434, 77.786643149148, 85.6361532300909, 84.1834698951203, 90.4127517381589, 86.795789862088, 97.1791812851254, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1C=CC=CC1=O,"[90.3882788869353, None, None, None, None, None, None, None, None, 100.115295896025, None, None, 97.5274487800309, None, None, 108.807550564016, 110.855739940017, 108.506973753026, 112.501068538036]"
CCCCN(C)C(=O)CN,"[88.4122530460019, 87.9133833909773, 80.4811667950152, None, None, None, None, 78.7059438340028, 85.0406471890249, 99.460176500038, None, None, 96.3627920760464, None, 97.277072689021, None, 91.4167661380139, None, 90.6355174330245, None, None, 79.3127450370403, None, 100.602242880044, None]"
C=CC(=O)N(C=O)CO,"[None, None, None, None, 100.310451194996, None, None, None, 110.818089400005, None, 108.074620052011, 96.9168825230029, 94.6183170560277, None, None]"
CON(C)C(=O)C=O,"[None, 62.4503231889884, 76.0258528949921, None, None, 74.7011813959837, None, 97.9692151160213, None, None, 92.2256252390049, None, None, 87.1584900640284]"
N#CCCCn1cnnc1,"[None, None, 84.3039516229944, 86.4286970970161, 91.6087838920284, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/CCCCO,"[None, None, 97.003478765034, None, 100.536981943995, 70.8024679790534, 89.0234468120282, 85.9756355990185, 95.4604341340061, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)OC(=O)N(C)C,"[None, None, None, 96.2360352580097, 94.2374190929907, None, 96.99092858503, 92.9980888180521, None, 99.0347253980777, None, None, 93.0878226050395, None, None, None, None, None]"
Cc1c[nH]c(C(C)(C)C)c1,"[108.451125451988, None, None, None, 104.708661775985, 74.1734463269963, None, None, None, None, 89.5781647680188, None, None, 117.813559731999, 90.266542140993, 100.098353152996, None, None, None, None, None, None, None, None, 116.661453208019]"
C=C(C)C[C@H](O)CO,"[None, 98.9694644619928, 99.2229780979948, None, None, None, 98.1806856489867, 110.503079882015, None, 88.4128805550003, None, None, 88.7266350549929, None, None, 105.393274095004, 93.8515010580019, None, 105.226984209996]"
C[C@H](CN)C1CC1,"[None, None, 86.950157076055, None, None, None, None, 100.176164269049, None, None, None, 91.3828806520637, None, 97.7784523800392, None, 104.657833547042, None, None, None, None]"
C[C@@H]1OC[C@@H](O)O1,"[None, None, None, None, None, None, None, 103.095963646026, None, None, None, 94.8586530030273, None, None, 104.342196520018]"
CNNC(C)(C)C(=O)O,"[64.5292605060187, 65.3318445169899, 56.7437563429855, 70.0814601380547, None, 86.9589422020328, None, None, 93.3626715470233, None, None, 75.991967409042, 79.5304906600612, None, None, None, None, None, None, None]"
CC(C)c1coc(=O)[nH]1,"[75.1580079480074, None, 109.563698908997, None, None, None, None, None, None, None, None, None, 83.0194407000272, None, None, None, 120.109615163017, 85.7873828989945]"
C=CC[C@@H]1CCCN1C,"[None, 99.1476770180422, None, None, None, None, None, None, None, 109.795249730019, None, 105.644905204046, 83.7467236310458, None, None, 96.0063669640189, None, 95.9141231410378, None, 89.6817037530428, None, 90.3763562160367, None, None]"
Cc1[nH]c(=O)ccc1CN,"[103.660721746027, None, None, None, None, None, None, 96.329534099059, 73.6683015820589, None, 86.4155194080494, None, None, 94.4250442840163, 114.311432003067, 107.912095221065, 80.4259460030476, None, 99.9038253630593, None]"
CC(C)(CNC=O)C(N)=O,"[82.0788047090122, None, 76.4500489789912, None, 100.531334363009, None, 86.7022910209674, 101.655830491023, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(N)CC(N)=O,"[78.5296138049843, None, 85.7039242020268, None, 87.2977970619977, 100.065095176009, None, None, None, None, None, None, None, 96.4795087500014, None, 93.6124201289992, None, 111.344569450995, None]"
C[C@H](O)CC(=O)C(C)(C)C,"[None, None, None, 85.218859745003, None, 82.0750396549861, 75.8206574520108, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)C(=O)N1CC=CC1,"[None, None, None, None, 91.7669161600216, None, None, None, None, None, 101.086679828033, None, None, None, 103.014387476018, 75.1454577680391, None, 114.426266150026, None, None, None]"
Cc1cc(CN(C)C)on1,"[109.408704185961, None, None, None, None, None, None, None, None, None, 92.8625468740019, None, None, 120.168601009046, 80.1724323669743, None, None, None, None, None, None, None]"
CCOC(=O)c1ccno1,"[None, 98.537738269977, None, None, 109.392388951966, None, None, None, None, None, 101.672145724982, None, None, 96.0546851570396, None, 121.313804934044, 116.19646903898]"
CN(C)Cc1ccon1,"[None, None, 71.9959900970007, 100.537609453064, None, None, None, None, None, 92.0838082050419, None, None, None, None, None, 84.9132628620255, None, 120.618524962016, 116.967677600031]"
CN(C)Cc1ccno1,"[79.8467551959761, None, 67.9742849159886, 102.230001226, None, None, None, None, None, 92.2526081260081, None, None, None, None, None, 79.9609618340088, None, 120.57208929599, 115.204377309988]"
CN(C)Cc1cnoc1,"[81.0026267739827, None, 70.796192888998, 102.90269087405, None, None, None, None, None, 92.0875732590324, None, None, None, None, None, 85.4460180030359, None, 116.01511893801, 117.409443936021]"
CN(C)C(=O)c1ccno1,"[None, None, None, None, 101.638887747995, None, None, None, None, None, 91.915008283933, None, None, None, None, None, 121.31129489805, 115.914717498049]"
CCn1cccc1N,"[None, 64.4909824569727, None, None, None, None, 109.959657088032, None, 100.155456471995, None, None, None, None, 118.324352057994, 117.156557809017, 117.403168846001, 77.0474375470168, None]"
CC/C(=C\C(C)=O)OC,"[83.1556101530401, 99.8636647869823, None, 106.706650432005, 84.8122339129953, None, 101.719208900006, 70.4617305919863, 104.173396599016, None, None, 90.4660900030242, None, 116.868531177996, 95.0431406490253, None, None, 97.7182115160129, None, None]"
Cc1[nH]cc(C)c(=O)c1O,"[109.019021096981, None, None, None, 108.427907619047, None, None, None, 120.541341354997, None, 87.6466920660442, None, None, None, 112.120170574999, 90.2257540560246, None, None, None]"
N[C@H]1C=CC[C@@H](CO)C1,"[None, None, None, None, None, None, 95.7873663230011, None, None, 98.3532506240148, None, None, 106.013252987044, 105.413981892023, 82.9246868410168, None, None, 93.6281078540309, None, None, 95.5395002680205, None]"
C[C@H](NC1CCC1)C(=O)O,"[None, None, 86.3766138499336, None, None, None, None, None, 109.67163045701, None, 100.626715731053, None, None, None, 93.7354118930453, 92.2488430720176, None, None, 99.0842986090595, None, None, None, None]"
C=CC(=O)/C=C/C(C)=O,"[None, None, None, None, None, 92.9252977740218, None, None, 108.252832608025, None, 103.60675597202, None, 106.876077862006, 93.953157515995, None, None]"
CN[C@H](C)c1ccco1,"[84.7105774550379, None, None, None, None, None, None, None, None, 92.368697291036, None, None, 95.3317947890455, None, 101.340820973034, None, None, 118.325607076026, 118.095311273037, 117.743278724034]"
OCCCc1cncnc1,"[96.527199433988, 87.5990013819863, 79.6308920999861, 104.633988204995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1CC(=O)NN1,"[None, None, None, None, None, None, None, None, None, None, None, None, 98.0344760520349, None, None, None, None, 95.2859866320185, None, 79.1119421570479, 75.9957324630325]"
COC(=O)CNCCCO,"[None, 105.671888091014, None, 87.7841165370183, 80.3569200130079, 87.5983738729879, 84.8643171599708, 89.2518600880222, 98.2566142380447, 98.5270706171466, None, None, 81.3314414900443, None, 97.1798087939098, 88.580425458148, None, 98.347603043029, None, 91.7788388311341, None, 105.10022739203]"
O=CCCn1cccc1,"[None, 84.3340720549897, 75.5188256230238, 81.7725803170363, None, None, None, None, None, 89.7011565320293, None, None, 91.3803706160344, None, 117.879448177047, 117.501060250039, None, None]"
O=CCCc1cc[nH]c1,"[None, 83.6049065969402, 70.9047519460092, 106.334537595017, None, None, None, None, None, 87.9635841110289, 87.5494281710401, None, 86.7844947000095, None, 117.285824663012, 117.979849617043, 95.8168592460336, None]"
O=CCCc1ccc[nH]1,"[None, 86.7725720289683, 71.4086416730211, 111.682169292999, None, None, None, None, None, 89.4940785620171, 88.9236728810304, None, 85.4811585070185, None, 117.295864807022, 117.450232021025, 117.752063850012, 95.830036935036]"
C[C@H](C=O)c1cc[nH]c1,"[None, None, None, None, None, None, None, None, None, 100.616048078009, None, None, None, 89.1627538100332, 118.090918710013, 118.005577486014, 96.3797348190036, 118.329372130017]"
O=Nc1cocc1N=O,"[None, 52.8337477639768, None, None, None, None, None, None, None, None, None]"
CO/C=C\c1ccccn1,"[58.656403774972, 99.4915519499944, None, None, None, None, None, None, None, None, 96.3546344590313, None, None, 106.124322080013, 111.433048220022, 111.102350977, 110.068843654006, 112.461535471029, 105.30228529002]"
CCC1=N[C@H](C)CN1C,"[82.4465249829756, None, None, None, None, None, None, 76.2210081939988, None, 99.9282982139975, None, None, 89.3535165460153, None, None, 101.127467913002, None, None, 89.8680739260002, None, 89.7990479359962, None, None]"
CO[C@H]1OCC[C@H](N)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, 95.9191432130251, None, None, None, 95.1629948679723, None, 99.0202926910071, None, None, 104.844203719999, None, None, 99.8015413960322, None]"
O=C1C=C(C(=O)O)CO1,"[None, None, None, 108.351351521026, None, 106.296259545971, None, None, None, None, 114.399910771986, 77.1390538609995, None]"
O=CNCCCCO,"[None, 98.775564180983, None, 82.7370616500268, 90.4359695709932, 86.747471668996, 96.5817927169929, 93.5571993370316, 110.338045015004, 90.6160646540379, None, 96.2121899160343, None, 96.3044337390154, None, 88.6130559260299, None, 103.714687520033]"
C=COCCCCN,"[None, 104.315841141978, 68.94064877601, 89.6133052720014, 89.9835355819941, 82.0361340970129, 87.8500049820303, 115.588412818017, None, 108.139880988025, 97.7495869660407, None, 97.8380657350314, None, 97.6805609760367, None, 91.2234933660381, None, 99.2656487100297, None]"
CC(C)C1=COC(=O)C1,"[None, None, 106.508985097005, None, None, None, None, None, None, None, None, None, 81.463218379997, None, None, None, 116.325735893011, 76.8309469420283, None]"
CC(=O)[C@@H]1C=C[C@@H]1CO,"[87.3467427640168, None, None, None, None, None, None, 97.4408525379998, None, 94.787744486028, None, None, None, 110.233878521017, 110.914725786011, None, 93.1637511940262, None, 105.013003641001]"
CC(C)(O)[C@@H](N)CO,"[82.267057408965, None, 97.2482072749868, None, None, None, 96.3985600889918, None, None, None, None, None, None, None, None, 100.548904615, None, 90.3443532570105, None, 102.442099268]"
CN1CCO[C@H](O)C1=O,"[95.6260965100159, None, None, None, None, None, None, None, None, 93.4731131309942, None, None, 91.1111692550363, None, 94.3466056590004, None, None, 102.954146612063]"
C/C(O)=C/C(C)(C)OO,"[104.00647920501, 111.591180488015, None, 100.433442959006, None, None, 61.6621718850165, 43.9362976530045, 89.7394345810397, None, None, None, 110.784831423017, None, None, None, None, None, None, None]"
CCC1(N)CC1,"[None, 89.0140341769806, 95.6286065460096, None, None, None, 99.645919163997, None, None, 96.2184650060006, None, 95.5068697999959, None, None, None, None, None]"
COCCN1C=CN(C)C1,"[None, 86.5259609920202, 77.5218343509605, 55.8853240310127, None, None, None, 54.9277452970048, None, None, 95.421528575926, None, None, 94.5260732330466, None, 88.0087647590218, None, 99.0579432310191, 99.62270133102, 89.9264322630669, None, None, 81.5240867530216, None]"
CCN1C=C(C)N(C)C1,"[79.5254705880025, 53.2391185779878, None, None, 92.6724116469826, None, 53.4010158999001, None, None, 99.6258388760477, None, None, 88.5408923910338, None, 98.4411018840427, 80.033752878039, None, None, 89.1376534500252, None, None, 82.0072686830502, None]"
C[C@H](NCC#N)C(=O)O,"[None, None, 72.8035941799235, None, None, None, None, 108.080895141996, 100.130356112022, None, None, None, 95.4284311750513, 79.8260473990284, None, None]"
COC1(OC)CC(CO)C1,"[None, 91.4901846910425, None, None, None, None, 87.1936305680467, 94.6904805910239, None, None, 95.406468360071, None, None, None, None, None, None, None, 97.6573431430596, 89.9283147900622, None, 103.068980759022, None, None]"
Cc1ccc(N(C)N)nn1,"[101.935071996032, None, None, None, 84.2361806510228, 58.6300483970029, 62.7000717710356, None, None, None, 90.4340870440337, None, None, 110.105239175985, None, None, None, None, 78.3451261589864, None]"
Nc1cc(C2CC2)[nH]n1,"[110.16610754901, None, None, 118.078368529973, None, None, None, None, None, None, 90.5972393840141, None, 118.89099268499, None, None, None, None, None, None]"
CC(C)CNC(=O)CN,"[88.4681013470035, None, 80.304836765961, 100.889014493033, None, None, 83.1882406210291, 86.0515641880408, None, None, None, 95.72336040502, None, None, None, 91.9074781760234, None, 108.007476589003, 86.0867046920235, None, 98.6437872910303, None]"
Cc1cnc(C)c(O)c1,"[104.136373568003, None, None, None, 98.8985559449578, None, None, None, None, 89.7281394189969, None, None, 106.787599093015, 90.6072795280244, None, None, 86.0992548719918, 111.182044620013]"
O=C(NCCO)N1CC1,"[None, 100.331786501049, 99.3246345560235, 82.3097280209286, None, 88.177564679988, None, None, None, 106.222840993014, None, None, 91.3000494640232, None, None, 104.217322229012, None, None, None]"
C/C(=N\C(=O)CO)C(=O)O,"[92.3755998900542, None, 80.9517985450041, None, 58.1418463950227, 91.7556209980501, None, None, None, 87.3618029801571, None, None, 79.8636979390403, None, 102.897043293028, None]"
CC(C)(C)NC(=O)CO,"[83.682090203995, None, None, None, 100.070115247996, None, None, 92.9811460749878, 101.754349403989, None, None, None, None, None, None, None, None, None, None, None, 102.302164760997]"
CN(C)CNC(=O)CCO,"[80.1096814669544, None, 77.3360916870371, 92.929062828048, 101.980252644025, None, 90.9392317890424, 86.7550017770127, 98.7655240370083, 93.1637511940262, None, None, None, None, None, 92.6899818990452, None, 108.681421255013, 97.1591009970334, None, 92.7044146060445, None, 106.123067062016]"
COc1cc(C=O)co1,"[49.4464541819682, 107.366789899979, None, None, 104.469580847018, None, None, None, None, 95.5244400519872, None, None, None, None, None]"
C/N=C(\C)N(C)C(C)=O,"[78.9839303210144, None, 82.5657516930312, 91.1230919260062, 86.5824368020203, None, 87.8732228149717, None, 85.2282723800149, None, None, 92.8361914959971, None, None, 92.5481648650109, None, None, 96.2579980730256, None, None]"
COCC1=CCOC1=O,"[85.3060834959968, 73.7128547210177, 107.571985342996, None, None, None, None, None, None, None, None, None, 80.4315935839977, None, 116.093557563026, 78.8502709040308, None]"
N[C@H]1C=C[C@@H](CO)CC1,"[None, None, None, None, None, None, None, None, None, 100.457288301017, None, None, 109.103734812017, 107.182929763016, None, 93.8031828650169, None, None, 96.0546851570039, None, 98.4134914880053, None]"
COC(=O)C(C)(C)CC#N,"[None, 99.6183087678884, None, 89.5988725650022, 80.6286314099639, None, 71.7914221630178, None, None, 98.669515160001, None, None, None, None, None, None, None, None, 92.2601382340247, None]"
CC[C@]1(C)CCNC1=O,"[None, None, None, None, None, None, None, None, None, 99.3729527490442, None, None, 96.4098552510346, None, 99.6628619070256, None, None, 95.7867388140384, None, 91.0208079590148, None, 108.66071345803]"
CCOCC1(C)COC1,"[87.7477210150032, 86.0892147280171, None, 87.0034953410273, 92.6768042100428, None, None, None, None, 101.404199382017, None, None, 93.8571486390234, None, 94.6722828300342, None, 99.9025703450268, None, None, None, None, None, None]"
COC(=O)C12CC1(CO)C2,"[92.6291135260206, 102.357385553035, None, 112.517383772031, None, None, 103.924275526039, 89.6616234650578, None, None, None, 98.2892447060694, None, None, None, None, 89.2888831190714, None, 105.769779495052, None, None]"
COC(=O)C1CC2(CO2)C1,"[92.2582557069938, 99.8699398770022, None, 93.3074507549844, None, None, None, None, None, None, None, 98.2390439860534, None, None, 91.2893818110501, None, None, 102.463434574017, None, None, None]"
CCNCc1ccc(C)o1,"[82.3856566100579, 83.6469497000124, 66.9727805520203, 101.653320454994, None, None, None, 112.021024153, None, None, 100.346846717047, None, None, 90.322390442066, None, 93.2767028139907, 76.6721871650368, None, 118.121039142044, 118.057033224027, 86.2887625900484, None, None]"
COC1(C=O)CCOCC1,"[83.5697660930289, 72.272094057017, 79.2819970960109, None, None, None, None, None, None, None, 95.1335019450111, None, None, 87.2363011800459, None, None, None, None, None, None, None, None]"
C[C@@H]1O[C@@H]1/C=C/CO,"[None, None, None, None, None, None, 79.9314689109763, None, 97.9321920850077, None, None, None, None, 107.445856033994, 108.404689785999, 78.9820477940191, None, 103.392147893991]"
C=CCCOCC(=O)OC,"[None, 100.525686782023, 74.8153880340163, 87.9209134990653, 79.9653543970334, 88.6776893530451, None, 99.8134640670377, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#C[C@]1(C)O[C@@H]1CO,"[None, None, None, None, None, None, None, None, 131.850936062014, 99.7984038510044, None, None, None, 89.2926481730263, None, None]"
NC(N)=NCCOCCO,"[100.582162592023, None, None, 87.115191942995, 79.5775538349781, 91.0628510620157, 89.4589380579988, 88.0319825919632, 100.039994815965, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CN(C)C(=N)N,"[None, None, None, None, None, 94.9891748750188, None, 104.60575030003, 101.074757157028, None, None, None, 105.151683130008, 93.6506981780095, None, 89.6760561720213, None, None, 98.4122364700085, 103.183187397019, None]"
C[C@@H]1COC[C@]1(C)O,"[None, None, None, None, None, None, None, None, 99.7733034910321, None, None, None, 91.742443309012, None, 92.0988684210395, None, 100.690094140036, None, None, 104.130098478019]"
CN(C)C1(C#N)CCC1,"[82.4239346589969, None, 74.6880037069812, None, None, None, None, None, None, 93.5013510360299, None, None, None, None, None, None, None, 99.6798046500185, None, None, None]"
CN(C)C1(C(N)=O)CC1,"[77.482928793023, None, 85.9894407970193, 84.8900450290128, 95.454159044022, None, None, None, None, 84.9251855329954, None, None, None, None, None, 108.493168555025, None, None, None, None, None]"
CN(C)C1(CN)CC1,"[77.7602877710362, None, 86.6150672700093, 80.2941691130236, None, None, None, None, 88.4291957890304, None, None, None, None, None, 88.3074590430167, None, 97.051796958019, None, None, None, None, None]"
CN(C)C1(CN)CCC1,"[77.201177252021, None, 79.2926647490196, 72.663032163993, 85.2433325960126, None, None, None, None, 87.5877062200148, None, None, None, None, None, 88.2949088630128, None, 96.4901764030102, None, None, None, 98.5051078020237, None, None, None]"
CC(=O)C(=O)CCCN,"[None, None, 76.3854155520117, None, None, 84.7808584630031, 84.4765165980224, 90.0569541350227, 94.3365655150257, None, None, 89.9057244660122, None, 98.3074424670234, None, 91.6288641800134, None, 99.5304575080389, None]"
Cn1cc(CCO)cn1,"[98.9638168809714, None, None, None, 77.7577777350068, 96.9539055540165, None, None, None, 93.3532589120114, None, None, 117.849955254015, 90.5131531780124, None, 93.4913108920196, None, 105.213806521029, 115.018007137031]"
CN(CCN)C[C@H](O)CO,"[76.2617962790028, 77.3498968849665, 73.7040695950042, 85.4096224809851, 79.7187433599783, None, None, None, 97.7433118759852, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CN(C)CCN,"[None, None, None, 79.9377440009961, 76.6069262290232, 77.9648557049834, 73.4951090979968, 85.3895421930001, 101.414239526027, None, None, None, 105.590311921006, 94.5254457240125, None, 92.3498720210122, None, None, 89.2612727229985, None, 87.0442834260314, None, 98.8044295950171, None]"
CCCCC1=NCC(=O)O1,"[88.8439792378749, 88.1355215769871, 80.3016992210046, 107.653561512969, None, None, None, None, None, None, 99.6082686240208, None, None, 96.5058641280062, None, 97.1798087940168, None, 88.3664448890105, None, 79.2098335610147, None]"
C[C@H]1CN(C)C(=O)[C@@H](C)N1,"[None, None, None, 92.5770302789737, None, None, None, None, None, None, 100.959295501034, None, None, None, 90.3669435809178, None, 92.008507125018, None, None, None, 100.73464727903, None, None, 93.5716320440308]"
C[C@@H]1CCN(C)[C@H](C)N1,"[None, None, None, None, 80.8714773928858, None, None, None, None, 100.701389302007, None, None, None, 99.4168783790046, None, 90.7522341070152, None, 91.8830053250138, None, None, None, 100.88399442101, None, None, 97.9453697740101]"
C=CCOCCCCC=O,"[None, 97.3511187509767, 72.8462647919228, 87.6253567599911, 88.3055765159858, 91.349622675005, 84.2349256329904, 86.9884351250297, None, 109.854235576048, None, None, None, None, None, None, None, None, 96.7920082320328, None, None, None, None]"
CC[C@@H]1O[C@]1(C#N)CO,"[86.8930537570208, None, None, None, None, None, None, 92.031724957995, None, 101.14064560204, None, None, None, None, None, None, None, 104.187829306015]"
C[C@@H]1O[C@]1(C#N)CO,"[None, None, None, None, None, None, None, None, 97.5431365050269, None, None, None, 89.4947060710512, None, None]"
CN(C)CCOC(=N)N,"[83.1349023560211, None, 79.3190201270244, 80.5514478030161, None, 103.429798434003, None, 109.425646929025, None, None, None, None, None, None, 89.009014105029, None, 96.1676367770398, None, 100.722097099027, 102.677415142977, None]"
CCC(CC)NO,"[None, 83.910503479989, None, None, 70.6273929679961, 65.1994401180032, None, None, None, None, None, 93.4800157300124, None, None, None, None, None, 80.5734106179606, 70.9944857330323]"
CCCOc1nc(=O)[nH][nH]1,"[90.6581077568961, 90.0506790450029, 74.7526371339964, 115.05440265901, None, None, None, None, None, None, 100.201264628986, None, None, 97.8807363470306, None, 97.4672079160403, None, 83.1662778060132, 76.9357409450134]"
Cc1ccn(CCC#N)c1,"[108.834533451019, None, None, None, 80.7039324900591, 75.3299454140013, None, None, None, None, 90.0406389010283, None, None, 117.53682826302, 117.809167169011, 92.3994452320297, None, 92.9654583499918, None, 118.117274088017]"
CC(=O)N(C)C[C@H](C)O,"[None, None, 91.8798677799861, 90.6154371450395, 93.7015264070239, None, None, None, None, None, None, 91.1569774120277, None, None, 93.7473345640509, None, None, 101.357136207028, None, None, 107.152181822022]"
CCc1c(N)noc1C,"[None, None, None, 111.796375930996, None, None, None, 111.839046542995, None, 99.1847000490201, None, None, 88.382760123005, None, 93.4241674290108, None, 89.1401634860189, None, None]"
CN1C=C(C#N)CCC1=O,"[85.1178307959728, None, None, None, None, None, None, None, None, None, 94.3152302089726, None, None, 111.476973850018, None, None, None, None]"
CNc1cccc(O)c1N,"[70.5345216360165, 102.228746208039, None, None, None, None, 112.760857264022, None, 107.223090339057, None, 90.7541166340461, None, None, 84.8894175200501, None, None, 111.642636226028, 77.9711307950389, 81.6050354140313, None]"
CCC(=O)[C@H](O)C(C)=O,"[83.8151221119802, 86.1632607899729, None, None, None, None, 87.4389865870336, None, 100.647423528001, None, None, 88.3896627220232, None, None, 107.206147596028, 94.4306918650021, None, None]"
C[C@@]12CCC(=O)N1CCO2,"[None, None, None, None, None, None, None, None, None, None, None, 102.687455287023, None, None, 98.1982559010137, None, 93.0859400780086, None, 93.5208038150165, None, 93.5948498770079, None]"
CC(=O)[C@H]1C[C@H]1C=O,"[85.6054052890259, None, None, None, None, None, None, None, 94.909481232006, None, None, None, 108.218947122039, None, None, 89.7356695270135]"
CON(C)C(=O)[C@H](C)O,"[56.7619541040109, 61.965258732036, 79.7250184500338, 77.1961571800693, None, None, None, None, 97.3417061160718, None, None, 93.2453273640699, None, None, None, 101.15319578208, None, None, 109.029688750061]"
CC1(O)CCC(N)CC1,"[86.0026184860217, 97.0649746469501, None, None, None, 88.3350694390184, None, None, None, 100.917879907032, None, None, 104.182809234028, None, None, None, None, 90.6568527390063, 100.191224485011, None, None, None, None, None]"
Cn1ccc(CCO)n1,"[94.807824774013, None, None, None, 110.316082199988, 80.0456755490089, 98.3802335109823, None, None, 93.2503474360216, None, None, 117.874428105024, 119.188431951024, 90.3136053160168, None, 93.2848604310058, None, None]"
C=C(C)OO,"[None, None, 80.5897258520265, None, 112.853101087039, None, 88.7473428520476, None, None, None]"
CC(C)N(C)C(=O)CO,"[None, None, None, 91.0973640569999, 96.2322702039836, None, 84.4683589810074, 95.2339033850073, None, None, None, 94.2562443630145, None, None, None, None, None, None, 83.6915028390069, None, 107.608380865011]"
COc1[nH]c(C)cc1C#N,"[50.7121398350186, 109.482750247988, None, None, None, None, None, None, None, None, 98.4611821720633, None, None, 81.4381180200603, 87.044283426067, None, None, 119.120660979088]"
CCc1cc(C=O)[nH]c1C,"[78.9117667860182, 107.082528322984, None, None, 111.754960336994, None, None, None, 111.091683324027, None, 99.6873347579995, None, None, 87.3341925840485, None, 117.604599235028, None, 95.0437681580237, 85.1968969300228, None, None]"
CN(CCO)C1CNC1,"[79.4062438780182, 82.2218767610077, 81.1406787540266, 97.2256169510082, 82.7477293029998, None, None, None, None, 92.5299671040212, None, None, 91.7763287950335, None, 91.9488937700258, None, 106.011370460013, 93.4862908200323, None, None, 93.8031828650169, None, None]"
CNc1c(N)c(=O)c1=O,"[69.7984535789845, 111.470071251, None, None, None, None, None, None, None, None, None, None, None, 83.1876131120307, None]"
COCCNC1CC1,"[85.3267912930159, 86.7581393220047, 80.1573721510123, 81.2956734769563, 94.6565951050024, None, None, None, 95.4196460490021, None, None, 94.959681952022, None, 90.9712347479973, None, 92.8236413159931, 97.8242605369949, None, None, None, None]"
CN1CCN(C)C1=CC#N,"[75.066391633989, None, None, None, None, None, None, None, None, None, 92.3128489900343, None, None, None, None, None, None, None, None, None, 107.170379583012]"
CCc1cc(N)ccc1O,"[78.9833028120159, 101.773174673977, None, None, 104.530449220042, None, None, None, 111.759980408981, None, 99.1564621439844, None, None, 87.4879322890527, None, 111.530312115026, 88.6607466100165, None, 111.973333468977, 111.298761294004, 77.6260008450185]"
C=CCCC1=CCOC1=O,"[None, 99.4030731809681, 63.6243925279848, 111.012617189977, None, None, None, None, None, None, 109.503458045007, None, 105.361271136013, 84.1966475840157, None, 87.2695591570333, None, 114.224208252037, 78.0784348340177, None]"
NCCNC[C@@H](N)CO,"[87.2940320080072, 75.038153728989, None, 83.6858552579855, None, None, None, 97.9108567789903, 99.2141929720169, None, 90.3305480590097, None, 89.9546701679956, None, 92.9943237639903, 90.4560498590139, None, None, 103.619306151988, None, 90.6537151940142, None, 103.437956051018]"
CC(=O)OCC(=O)C(C)=O,"[98.837060063006, None, 103.63122882303, 84.587585690956, None, None, 76.3935731689555, 87.2275160539968, None, None, None, None, None, None, None, None, None]"
CCO[C@@H]1CC(=O)N1C,"[87.9623290930321, None, None, None, None, None, None, 97.5356063970459, None, 101.490168115013, None, None, 93.9901805470085, None, None, 101.148175710021, None, 92.7954034110288, None, None]"
C[C@H](N)c1cnccn1,"[None, None, None, None, None, None, None, None, None, 101.633867676007, None, None, None, 100.959923009997, None, 106.257981496997, 107.138376624021, 106.449999251011]"
C[C@H](N)c1cncnc1,"[None, None, None, None, None, None, None, None, None, 101.099230008037, None, None, None, 100.659973708041, None, 104.829771013036, 107.290861311028, None]"
CC(C)(CC(=O)O)NO,"[None, None, 79.7407061749942, 95.3888981080084, None, 111.170749458006, 69.4595987189839, 64.853055149986, None, None, None, None, None, None, 93.7065464790112, None, 113.848330361023, 84.4313359500295, 71.4845702620078]"
CC(C)(CO)CCN,"[85.6204655049878, None, 87.320387386012, 99.9220231240133, 89.7162167479913, 84.0259651360185, 90.2238715290294, None, None, None, None, None, None, 92.6284860170222, None, 107.306549036024, 96.9802609320213, None, 90.776706957989, None, 100.150436400007, None]"
CCCN1CCCCCC1,"[89.1897366970007, 80.0588532379757, 78.0809448700113, None, None, None, None, None, None, None, 100.735902297027, None, None, 96.4682135880299, None, 90.2508544160326, None, 87.982409381017, None, 94.5103855080506, None, 95.2546111820264, None, None, None, None, None, None, None]"
C#Cc1cnc(N)cc1C,"[None, 142.597027687028, None, None, None, 108.481245884019, None, None, 105.395784131033, None, 123.087145368061, 106.85223252003, 96.3728322200211, None, 112.295873095019, 91.3452301120161, None, None]"
CCc1c(C)ccnc1N,"[76.7280354660028, 101.32387822997, None, 102.007235531028, None, None, None, None, 106.232881137024, None, 98.9945648220007, None, None, 88.7950335359985, None, 91.3176197160145, None, None, 112.947854946014, 105.904066421034, 94.835435169979, None]"
Cc1cc(N)ncc1CO,"[105.07387201399, None, None, 107.624068590043, None, None, None, 101.62508255003, 83.6287519390227, None, 91.2736940860184, None, None, 112.088167616044, 97.1132928400421, None, 105.645532713045, 84.1301316300409, None, 103.708412430049]"
Cc1cc(N)ncc1CN,"[102.612154206999, None, None, 107.126453953015, None, None, None, 95.7026526080366, 73.9563282130451, None, 90.824397642047, None, None, 111.919995204041, 95.9718539690347, None, 104.291368291039, 79.2732119700331, None, 99.1401469100612, None]"
Cc1cc(N)ncc1C#N,"[106.297514564004, None, None, 110.277176642015, None, None, None, None, None, None, 91.6596121210071, None, None, 112.783447588001, 99.5053571480309, None, 107.110766228019]"
COCC1CCNCC1,"[84.8341967279755, 86.5755342030021, 85.733417124988, None, None, None, None, None, None, 95.2376684390335, None, None, 94.0566965010189, None, 97.1421582540406, None, None, None, None, 95.5664831550237, None, None, None, None]"
COc1ncc(C)cc1N,"[62.8845594169978, 104.628340623973, None, None, None, 104.409967492025, None, None, 108.660085949031, None, 97.2758176710241, None, None, 108.043872110982, 89.6371506139769, None, None, 111.724212396036, None, None]"
CC[C@@H]1NC(=O)C[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.4313110860395, None, None, 96.5880678070127, None, None, 107.684309454034, 94.7607615990248, None, None, 99.6540767810121, None, None]"
CCC[C@@H]1CCNC(=O)C1,"[88.8866498499812, 87.708187947996, None, None, None, None, None, None, None, None, 99.5436351970413, None, None, 96.6545837610231, None, None, None, None, 98.4837724960063, None, 89.683586280038, None, 107.639756315004, 92.9679683860211, None]"
CCc1cnc(N)cc1C,"[76.8573023200331, 102.415116381032, None, None, None, 106.707905450073, None, None, 102.238786352014, None, 99.2323907330423, None, None, 85.9850482340661, None, 105.527561021057, 95.3023018660487, None, 111.905562497041, 91.0013551800639, None, None]"
COC1=NCC(C)(C)CC1,"[81.3690920300206, 102.224981154013, None, None, None, 86.8528931810152, None, None, None, None, 97.6843260300272, None, None, 86.7750820649263, None, None, None, None, None, None, None, 97.6573431430596, None, 90.55080371806, None]"
COC1=NCC(=O)N(C)C1,"[79.9164086950143, 103.694607232048, None, None, None, None, None, 95.8978079070433, None, None, 98.2823421070868, None, None, 82.875741139069, None, 93.1298657080761, None, None, None, None]"
COC1=NCCN(C)C1,"[80.2414583570497, 103.079648412031, None, None, None, None, 80.5545853480438, None, None, 97.906464216037, None, None, 87.8249046220223, None, 91.5134025240552, None, 92.0235673410513, None, None, 80.0230852250303, None]"
CCC[C@](C)(O)CCO,"[88.2691809940421, None, None, None, None, None, 88.0677506050156, 96.1130434939993, 100.203147156017, None, None, 95.9812666040466, None, 97.2632674910201, None, 101.523426092037, None, None, 104.931427471029, 97.9604299900435, None, 90.4729926020425, None, 103.431053452036]"
CCOC1=NN(C)C(=O)C1,"[90.8909135960217, 58.9626281669836, 108.15619622202, None, None, 83.3331951999841, None, None, None, None, 101.555429051027, None, None, 96.6244633290278, None, 91.9990944900417, None, None, 80.2383208120219, None]"
CNCc1ccncn1,"[84.8517669800024, 74.468375556965, 91.3784880890035, None, None, None, None, None, None, 92.2488430720176, None, None, 92.6880993720143, 72.0524659070008, None, 113.790599533026, 105.425904562993, 106.828387178019]"
CO[C@H]1C=C[C@@H](O)[C@@H]1N,"[81.6382933910186, None, None, None, None, None, None, None, None, 92.5531849370339, None, None, None, 109.838547851017, 111.483248940002, None, 101.324505739039, None, 98.2723019630051, None]"
Cc1cc2ccncn2c1,"[109.039728894, None, None, None, None, None, None, None, None, None, None, 90.6530876850158, None, None, None, 113.579756509024, 109.348463322006, 107.752080426005, None]"
Cc1ccc2ccncn12,"[112.406942187988, None, None, None, None, None, None, None, None, None, None, 85.7321621070269, None, None, 117.029800991016, 118.518252339039, 113.505082938034, 109.492790392034, 107.135239079029]"
CC(C)N1CCC1(C)C,"[81.7048093449934, None, 80.1655297680274, None, None, None, 84.4200407879867, None, None, None, None, None, None, None, None, None, 91.6947526250254, None, 101.82651293902, None, None, None, None, None, None, None]"
CN1CC2CC(C2)C1,"[79.0724090899337, None, None, None, None, None, None, None, None, 89.7287669280309, None, None, 88.8201338960065, None, 102.938458887031, None, None, None, None, None, None, None]"
CN1C2CCN1CC2,"[80.9599561619835, None, None, None, None, None, None, None, None, 91.7606410700017, None, None, 106.943848834013, None, None, None, None, None, None, None, None]"
C/C=C/CNCCC,"[101.546016416087, None, 92.5111418340687, 69.5054068760823, 83.9512915650644, 80.4090032600547, 89.2939031910588, 86.9231741890874, None, None, 106.365913045081, 108.003084026085, 77.5594848910794, None, 93.7981627930653, 90.2872499380834, None, 97.1597285060675, None, None, None, None]"
CCC[C@@H]1O[C@@H]1[C@H](C)O,"[88.9688535290234, 85.3217712209929, None, None, None, None, None, None, None, 100.09898066203, None, None, 96.5987354600214, None, 95.3481100230044, None, None, None, None, 101.73803417003, None, None, 105.967444830017]"
NCC1(CO)CC(O)C1,"[None, 84.1276215940116, 88.2522382510135, 95.1906052640096, None, None, 96.1745393760223, None, None, 98.7548563840352, None, 90.3644335450312, None, 91.268674014031, None, 103.837679284043, None, None, 91.9972119630465, 103.439211069015, None, None]"
NCC1(O)CCC1,"[91.0509283910101, 83.1982807650037, 102.494182515011, None, None, None, None, 99.3522449520251, None, 93.2610150890303, None, 103.558437778964, None, None, 98.7542288749655, None, None, None]"
NC1(CO)CCC1,"[92.8644294010328, 84.2970490239762, 99.470844153011, None, None, None, None, 99.7155726629995, None, 93.5553168100007, None, 105.972464902004, None, None, 98.6563374709986, None, None, None]"
CNCC1(CO)CCC1,"[83.5998865249885, 85.4792759800233, 84.7576406300261, 89.7482197070175, 98.1154247130088, None, None, None, None, 93.0005988540101, None, None, 93.672033484027, 91.1638800110103, None, 92.1321263980269, None, 106.369678099, None, None, 98.2177086800359, None, None, None]"
NCC1(CCO)CCC1,"[90.3041926810406, 82.7816147890213, 91.3853906880217, 88.1549743560094, 97.8443408250155, None, None, None, None, 99.6798046500185, None, 91.3307974050169, None, 96.6903517740398, None, 90.8181225520271, None, 107.547512492022, None, None, 97.8801088380322, None, None, None]"
OCCc1cn[nH]c1,"[96.8177361009679, 77.9165375119984, 110.468566886996, None, None, None, None, None, None, 93.5822996970039, None, 90.7202311479889, None, 115.048755077989, 110.937943618988, 118.262228667008]"
Cc1nc(CCO)co1,"[113.680157948984, None, None, 112.438945147015, 79.1483376789916, 98.6927329929781, None, None, None, 90.1316277060126, None, None, 89.7752025940207, None, 93.1493184869913, None, 105.405824275008, 119.883084414018]"
CCC/C=C(\CC)C(C)=O,"[89.8730939980233, 70.2596726939971, 98.6801828130097, None, 100.323001375, 77.2965586200299, 93.3821243260099, None, None, None, None, None, 97.0373642510198, None, 79.5016252460271, None, 104.377964533035, 89.5932249840165, None, None, None, None, None, None, None]"
Cc1c[nH]cc1CCC#N,"[108.898539369036, None, None, None, None, None, 72.6429518760437, None, None, None, 89.4683506930464, None, None, 118.088408674055, 95.1592298140532, 117.984869689066, 88.2089401300515, None, 91.4117460660622, None]"
C#CCOCCC=O,"[None, 119.590037710973, 73.3959626759974, 85.8551538710017, 80.1404294079837, 83.7994343870198, None, 133.383940548996, 83.2710718089983, None, 94.5361133770213, None, 90.3274105140176, None, None]"
CCOC(=O)C1=CC1(C)C,"[None, 93.4649555139791, None, None, 99.1683848149899, None, None, 77.3279340699863, None, None, 101.536603781039, None, None, 95.657471960008, None, 106.209663304012, None, None, None, None, None, None]"
C[C@@]1(C=O)CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 100.109648314968, None, None, 88.466846328971, 98.5640936480175, None, 96.6319934369731, None, 88.7906409729739, None, 91.333934950009, None]"
COc1cc(CO)nn1C,"[None, 108.200121852016, None, None, 104.601985246004, 86.0440340799885, None, None, None, None, 98.0834217540183, None, None, 119.371037070027, 81.9150248600334, None, 103.924903035037, 93.2735652690343, None, None]"
C/C(O)=C(/C)C(=O)O,"[98.200138428009, None, None, 96.9877910400023, None, None, 107.017267387006, 87.5782935850029, None, None, 80.6041585590257, 88.3043214980247, None, None, 108.274167914007]"
Cc1ncccc1NO,"[99.6013660249669, None, None, None, None, None, None, 53.6884150219949, None, 90.8005523000002, None, None, 106.998442117018, 112.037966895992, 111.989648703007, 81.2919084230014, None]"
Cc1ccnn1CC(=O)O,"[112.467810560977, None, None, None, None, 88.9958364160266, 86.2078139290031, None, 112.133975773, None, 90.9235440640107, None, None, 119.596312801029, 116.10987279702, 85.7597725029928, None, 114.233620887013]"
Cc1ccn(CC(=O)O)n1,"[110.041860766967, None, None, None, 88.978893672998, None, None, 112.539346587011, None, None, 91.7982916100137, None, None, 119.612000526025, 118.44106873202, None, None, None]"
O=Nc1cncnc1,"[None, 52.7044809099822, None, None, None, None, None, None, None, 107.860011974054, None]"
CNc1nccc(C=O)n1,"[91.1055216740149, 110.829384562012, None, None, None, None, 91.501479853014, None, None, None, 91.4757519840076, None, None, 103.223975482023, 105.269654822031, 116.704123820018, None]"
CC(=N)N(C)[C@H](O)CO,"[None, None, None, None, None, None, None, 100.408342598998, 96.4148753229863, None, None, 98.6921054840153, 91.4726144390155, None, None, None, None, 93.2315221659978, None, 110.007347771983]"
CN(C)/C=N/[C@H](O)CO,"[85.3236537480238, None, 98.2528491839829, None, None, None, None, 100.420265270004, 90.9881774910258, None, None, None, None, None, 104.22861739102, None, 105.477360301041, 93.2572500350398, None, 104.83981115701]"
COC(C)(C)CC=O,"[83.9067384259985, 83.1669053150116, 84.0736558200051, None, 76.283759093983, 83.2647967189785, None, 94.718718496024, None, None, None, None, None, None, None, None, 89.9145095920257, None, 88.0514353710211]"
CC[C@@H]1COC(=O)N1C,"[90.7133285489707, None, None, None, None, None, None, 93.4793882209784, None, 99.6176812590327, None, None, 98.4913026040229, None, None, 94.4513996620211, None, 92.7445751820144, None, None]"
C#CC1=CC(C)(C)C[C@@H]1O,"[None, 142.27888062401, None, None, 68.5333954350038, None, None, None, None, None, 127.053629757034, 112.622177775016, None, None, None, None, None, None, 97.6862085569867, None, None, 104.371689442979]"
CCNCCCC#N,"[83.1317648109933, 83.1989082739665, 84.3673300320128, 83.7191132350085, 84.3146192760032, None, None, 100.440973067023, None, None, 90.8469879659899, None, 93.3802417990147, 90.5307234300037, None, 99.4940619859167, None, 92.0028595439966, None]"
CNCC1(O)CCCC1,"[82.6052847600028, 85.8131107680365, 79.541785821997, 97.4891707309848, None, None, None, None, None, 92.269550869001, None, None, 92.9510256429925, 91.7317756560033, None, 103.833914230017, None, None, None, None, None, None, None, None]"
CN(C)c1nnnn1C,"[None, None, 107.571357833998, None, None, None, None, 74.6760810360114, None, 92.3605396740209, None, None, None, None, None, 95.2433160200193, None, None]"
COC(C)(C)CC(=O)O,"[85.2960433519865, 83.6193393040108, 85.1906218400387, None, 79.9126436410238, 94.3246428440201, None, 111.396652698007, 95.2119405700271, None, None, None, None, None, None, None, None, 93.2547399990105, None, 112.362389049029]"
CNc1ccc(CO)cc1,"[75.9580819230562, None, None, None, None, None, None, None, None, None, 90.8193775700597, None, None, 89.769555013035, 111.770020552991, 110.55704565595, None, None, 102.988032098048, None, None]"
C[C@@]1(CN)CCCCN1,"[None, None, 86.7844947000095, None, None, None, None, None, None, 98.9669544260348, None, None, 90.1912410610404, None, 97.6849535390256, None, 96.887389600006, None, 96.0904531700206, None, 97.8462233520464, None, 89.3723418160391, None, 95.7534808370153]"
COC(=O)N[C@H](C)C=O,"[None, 102.259494148997, None, 105.999447789007, None, None, None, None, 98.1687629780168, None, None, 110.39828587903, None, 103.079648412031, None, None, 90.7390564180128]"
CCOC(=O)C1=CCC1,"[None, 94.7927645579797, None, None, 106.142519840967, None, None, None, None, 101.46318522801, None, None, 95.5840534069794, None, 111.736135067005, 87.2036707120213, None, 91.9903093640282, None]"
C=CCCC(=O)OCC#N,"[None, 99.5015920940047, 71.5567337970039, 96.2906285410146, None, 101.825257920988, 81.5736599640392, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, 101.38098154879, None, None, None, None, 105.937951906913, 100.583417609877, None, None, 105.704518558932, None, 100.875209294925, None]"
Cc1ccc(NC=O)nc1,"[105.02116125798, None, None, None, None, 92.1942497889771, None, None, None, None, 90.8187500610256, None, None, 112.033574333004, 113.829505091035, 104.949625231983, 93.2478374000279, 107.729490102027]"
CC/C(=C/C(C)=O)NC,"[78.8985890969801, 102.117677114999, None, 108.773037568996, 86.2316592710142, None, 106.486394773026, 81.9777757599819, 99.5292024900064, None, None, 88.157484392003, None, 117.054901351024, 94.5047379270292, None, None, 96.9488854820291, 87.83996483802, None, None]"
C=CC/C(C)=C/C(C)=O,"[None, 83.6946403839633, 81.2567679189832, 97.8079453030004, None, 95.8036815569956, 85.1316359939736, None, 110.312944654996, None, 106.103614282994, 75.2019335780035, None, 85.7936579890143, None, None, None, 94.6967556810081, None, None]"
CC(=O)/C=C/C=C/N(C)C,"[82.7270215060164, None, 99.704277501028, None, 119.61953063397, None, 101.421769634043, 66.6941665559747, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CNC[C@H](C)C1,"[88.8063286980413, None, None, None, None, None, None, None, None, 99.3321646640401, None, None, 96.8434639700456, None, None, 90.3399606940216, None, 94.1156823470483, 90.5495487000275, None, None, 100.34559169905, None, None, 97.6165550580199, None]"
C=CC(=O)NC(=O)NC,"[None, 100.273428164018, None, None, None, None, 104.154571328992, 100.644913492007, 109.649040133031, None, 109.561188873004, 116.608742452009, None, 92.7746956140097, None, None]"
CC(=O)[C@]1(C)C=COC1,"[None, None, None, None, None, None, None, None, None, 94.300797502009, None, None, 100.801163233005, None, None, 117.167225462026, 114.153927244001, 92.5713826980236, None]"
CCCCCOC(=O)OC,"[89.4589380579988, 87.4063561190089, 88.9757561279703, 88.9205353360027, 94.4802650759839, 103.635621386019, None, 103.339437137982, 92.9503981339585, 100.172399215023, None, None, 97.1810638120493, None, 97.1528259070136, None, 98.1838231940145, None, 96.4399756829942, None, None, None, None]"
O=C(O)CC1CNC1,"[None, 111.602475650022, 96.7003919180501, 87.7678013030238, None, None, None, None, 112.211786889017, None, None, 99.0930837350374, None, None, 99.9973242040372, None, None]"
C=C(CN(C)C)C(C)C,"[None, 89.5505543720528, 68.4449166660488, 80.670047004002, None, 96.7518476560272, 75.9072536940419, None, 109.446982235042, None, 82.8192653290332, None, 91.5604656990434, None, None, None, None, None, 84.0585956040432, None, None, None, None, None, None]"
CN(C)C=C1CCCC1,"[61.3854404159661, None, 91.0521834090069, None, None, None, None, None, None, 88.8665695620319, None, None, None, None, None, 100.634873347997, 80.0996413229084, None, 95.1667599220342, None, None, None, None, None]"
CO[C@H](C(=O)O)C(C)(C)C,"[84.5675054030067, None, None, None, 109.360385993011, None, 84.9333431500105, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)C(=O)NC1CC1,"[None, 116.001313740009, 90.7679218319755, None, None, 112.856866140994, None, None, None, None, None, None, None, None, None, None]"
C/C=C/OCCC(C)=O,"[105.860140791038, None, 101.685950923019, 62.7370948020135, None, 83.9192886060025, 85.6273681039704, None, 86.6797006970244, None, None, 110.954886362016, 108.281698022024, 95.4196460490021, None, 90.8909135960217, None, 94.7858619590328, None, None]"
CCc1cc(C(C)=O)on1,"[81.8867869549976, 108.458655559969, None, None, 102.54501074399, None, None, None, None, None, 100.530706853975, None, None, None, None, 120.641742794993, 94.3039350470011, None, None]"
CNCCNCCN(C)C,"[81.5228317349891, 82.4358573299668, 72.9830617540054, 82.9905752859931, 82.0116612459677, 72.1729476350533, 78.5660093270351, 78.5176911340144, None, 91.4575542230179, None, None, 91.9589339140361, 88.6431763580252, None, 88.5528150620037, None, 92.7684205240255, 86.4155194080494, None, 89.7670449770056, None, 91.6527095220245, None, None, None, None, None]"
Cc1cc(C#N)cnc1N,"[105.666240509957, None, None, None, None, None, None, None, 110.551398075, None, 90.4460097150036, None, None, 112.239397285019, 107.511744479006, 98.2365339500241, None]"
CCCNOCC,"[89.9992233070258, 84.0523205139877, 69.460226228018, 56.0491038799915, 55.8219456219943, 88.5929756380093, 100.051289978008, None, None, 97.8914040000394, None, 93.8947991790353, None, 79.1345324810265, 94.8749682370218, None, 101.221594263014, None, None]"
C=Cc1cnc(C)cc1N,"[None, 116.465670399978, None, None, None, 99.8034239230274, None, None, None, None, 109.885611026041, None, 99.7105525910122, 104.961547902988, 90.9781373470155, None, None, 112.435180093024, 96.3000411760265, None]"
O=C1CC(CO)C1,"[None, None, None, 87.0737763490282, 95.494947129026, None, None, None, None, None, None, None, 104.377337024036, None, None]"
CCc1[nH]cc(C)c1C,"[74.3755042249498, 107.925900418959, None, None, None, 108.938699945006, None, 108.847711140021, None, 99.5555578680112, None, None, 83.4580694909899, None, None, 117.78908688099, 89.1527136659872, None, None, 88.4988492879972, None, None]"
COCC#CC1=CCCC1,"[None, 68.5999113890142, 114.281311571, None, None, None, None, None, None, None, 96.8133435380146, None, None, 78.3978369150316, None, None, 78.8534084490229, None, 95.3217546450352, None, 85.5846974920068, None]"
CC(=O)NC[C@H]1CO1,"[89.7482197070175, None, 100.44787566597, 95.9028279789593, None, None, None, None, 97.3956718900069, None, None, 108.52328898702, 88.8251539679938, None, None, 102.900808347019, None]"
NC(=O)/C=C/C=C/CO,"[100.711429446018, None, 100.220717407973, None, 116.152543408984, None, 98.4222766139832, 74.184113980005, 112.028554261016, None, 109.817840053998, None, None, 108.117290664011, None, None, 102.585798828994]"
C/C=C/N=C(\C)CC,"[104.307683524963, None, 88.9996014699814, None, 88.6268611240307, 86.3766138500049, 73.5609975429731, 80.8990877889945, None, None, 108.025674350028, 101.342703500029, 86.8064575150254, None, None, 80.8375919070071, None, 99.8517421160124, None, None]"
CC[C@H](C(=O)O)[C@H](C)N,"[89.1822065889841, None, None, None, 110.962416469997, None, None, None, 97.4075945610124, None, None, 97.4985833660324, None, None, None, None, 100.48050613403, None, None, 98.7510913300091, None]"
CC[C@H](C)CN=C=O,"[89.8655638900066, None, None, None, 93.9136244490234, None, None, 99.8398194450069, None, None, 97.2990355040368, None, None, 100.696996739019, None, None, 91.656474576015, None]"
O=C1C=CO[C@@H]1CCO,"[None, None, None, None, None, None, 89.3415938750097, None, None, 120.713278821026, 113.533320843034, None, 98.3363078810219, None, 91.5052449070402, None, None]"
CC1CC(N)(C(=O)O)C1,"[90.4183993189663, None, None, 81.8052107850253, 88.1537193379769, None, 109.723713703986, None, None, 99.4601765000023, None, None, 96.2197200240153, None, None, None, None, None, None, None]"
CCn1nc(C)c(N)c1N,"[None, 76.2530111529893, None, None, 108.068972471026, None, 109.657197750011, None, 107.959158396018, None, 100.09521560804, None, None, 90.3575309460129, None, 90.5043680519989, None, None, 81.182094348029, None, 79.5850839430304, None]"
C[C@@H]1O[C@H]1CCCCO,"[None, None, None, None, 88.0219424479886, 91.3671929269963, 88.7667956309985, 98.0426336690143, None, 98.712185772036, None, None, None, None, 96.4424857190236, None, 96.1902271010184, None, 96.7694179080185, None, 91.2485937260461, None, 105.591566939003]"
C=C[C@@H]1O[C@@H]1CC(=O)O,"[None, None, None, None, None, 91.3238948060343, None, 111.725467413997, None, 110.625444137027, None, 106.333282577021, None, None, 90.5520587360212, None, None]"
CN(C)C(=O)c1ncn[nH]1,"[None, None, None, None, 105.567721596992, None, None, None, None, None, 91.4324538630099, None, None, None, None, None, None, 115.303523732023]"
CN1C=NCC1=N,"[83.1217246670187, None, None, None, None, None, None, 92.7696755420224, None, None, 110.116534337957, 73.4963641160293, None, 96.6037555320088]"
CN1C=NC(=O)C1,"[86.192126204007, None, None, None, None, None, None, 91.4079810120004, None, None, 109.810309946017, 80.0632458010002, None]"
CN1C=NC(=N)C1,"[79.7319210490164, None, None, None, None, None, None, 90.6229672530205, None, None, 110.219445814018, 97.3279009180353, 79.1815956560503, None]"
CCCOC(=O)[C@H](C)CO,"[90.4729926020068, 88.5546975889633, None, 104.05040483497, None, None, None, None, 98.5452683779937, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO[C@@H]1O[C@H]1OCC,"[89.2512325789525, None, None, None, None, None, None, None, None, None, None, None, 94.9973324919626, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/CCO,"[None, None, 95.2495911099677, None, 100.465445917997, 69.7959435430265, 95.9128681230053, 93.884759035025, None, None, None, 106.052158545017, 81.6006428510067, None, 93.6657583940072, None, 102.924026179996]"
CC(C)N1[C@@H](C)[C@@H]1C#N,"[86.5096457579901, None, 83.1091744870147, None, None, None, None, None, None, None, None, None, 92.8750970540059, None, None, None, None, 98.7441887310265, None, None, None]"
CC[C@@H]1COC[C@@H]1CO,"[88.2886337729929, None, None, None, None, None, None, 93.5314714680252, None, 99.6490567090248, None, None, 96.6250908380262, None, None, 91.57991847803, None, 89.062352370037, None, None, 91.9143807750416, None, 102.864412825039]"
C=C[C@@H]1O[C@@H]1[C@H](C)O,"[None, None, None, None, None, None, None, None, 110.201248053028, None, 106.840309849025, None, None, None, None, None, None, 107.288978784033]"
C=C(C)OC(=O)COC,"[None, 103.958161011989, None, None, None, None, 79.4853100120326, 86.3904190480414, 113.006840792043, None, 89.7494747250143, None, None, 85.1523437910283, None, 97.5807870450389, None, None]"
NOCCOCCO,"[56.1319350679964, 56.8642380710024, None, 85.6857264410014, 87.161000100022, None, 97.5776495000111, None, None, 93.5716320439951, None, None, None, None, None, None, None, 105.782957184019]"
CN1CCN=C(N)CC1,"[82.2865101879872, None, None, None, None, 102.052416179021, None, None, None, 91.7041652600016, None, None, 92.0078796160196, None, 87.8474949460009, None, 99.1043788970088, None, 95.520047489034, None, 90.2859949200152, None]"
C/C=C/NC(=O)OC,"[102.553168361005, None, 112.93530476601, 89.9276872810281, None, 101.125585386007, None, 84.8574145610239, None, None, 108.021909296038, 109.172133293023, None, None, None, None]"
CC(C)=CC/N=C/N,"[97.1823188299391, None, None, None, None, None, None, 86.8315578750334, None, None, None, None, None, 107.73827522804, None, None, 97.8499884059299, 98.4975776940427, None]"
CN(C)C(=O)C#CCO,"[93.3143533540026, None, None, None, 117.01411326602, None, 120.364383817015, None, 91.8673176000178, None, None, None, None, None, 79.625244519036, None, 104.069857614028]"
CCOC(=O)COCOC,"[90.4560498590496, None, 100.416500216013, None, 88.867197071066, 79.7287835040243, 91.2084331500048, 91.567368298026, 83.408496280008, 101.539113817033, None, None, 96.3006686850606, None, 87.8412198560168, None, 97.7771973620424, None, 96.0797855170476, None, None]"
CCCCn1ccc(=O)[nH]1,"[88.6889845149809, 87.5306029009806, None, 59.2104942219998, None, None, None, None, None, None, 100.262760511009, None, None, 96.4211504129704, None, 96.6972543730224, None, 89.8599163090208, None, 113.734751232025, 119.101835708993, 76.8246718519728]"
C=C=CCC[C@H](C)C=O,"[None, None, None, 77.0304948040239, None, None, None, None, 89.8806241060042, None, None, 85.411505008016, None, 97.2456972389932, None, None, 100.275938200012, None, None, 87.9322086610011]"
CC[C@@H]1C[C@H](CO)CO1,"[90.8275351870034, None, None, None, None, 95.2477085830082, None, None, None, 100.25460289403, None, None, None, None, None, 96.2172099880216, None, None, 93.8276557160265, None, 102.99932726002, 90.3098402620263, None]"
CC(=O)c1ncon1,"[None, None, 99.4162508700062, None, None, None, None, None, 93.8226356440391, None, None, 118.147394520048]"
N#CCC1(CC=O)CC1,"[None, None, 91.4337088810424, 90.9963351080052, 82.7703196270141, None, None, None, None, 90.2659146320302, None, 88.8245264590311, None, 89.2725678850056, None, None, None, None]"
CCC[C@H]1C[C@@]1(N)C#N,"[90.2232440200309, 86.3747313230097, None, None, None, None, None, None, None, 99.4306835770411, None, None, 97.7972776500273, None, 96.9043323430346, None, None, 109.214176396024, None, 96.658976324012, None]"
C/C=C/CC(=O)CCC,"[101.702893665976, None, 94.0667366449936, 69.6139659330222, None, 83.9387413849891, 82.4415049109882, 89.285745574008, 86.7242538360189, None, None, 106.339557667005, 107.072488179009, 79.150847715021, None, 89.84611111102, None, 97.4144971600307, None, 100.065722685007, None, None]"
CCCNCCC(N)=O,"[89.3139834790081, 80.8626922669794, 80.6932648369791, 83.3827684110016, None, 86.8805035770168, 101.522171074004, None, 99.8335443550227, None, None, 97.1842013570057, None, 90.6675203920507, None, 90.2364217090334, 87.6774400070023, None, None, None, 112.096325233024, None]"
CC[C@H]1OC=C[C@@H]1CO,"[91.1350145970118, None, None, None, None, None, None, 95.3261472079885, None, 100.202519647019, None, None, 98.3890186369958, None, None, 113.622427121023, 116.087909982005, None, 93.0997452760094, None, 102.591446410015]"
CN1CCC(=CCO)CC1,"[81.8453713609239, None, None, None, None, 96.2937660860067, 79.6980355629949, None, None, None, 91.9363435899862, None, None, 91.0967365480371, None, 85.5715198030044, None, 107.373064990035, 79.7626689900101, None, 103.244683279007, None, None, None, None]"
CN1CCC(=CCN)CC1,"[81.6797089850211, None, None, None, None, 91.6050188380023, 71.2592945310058, None, None, None, 91.7813488669851, None, None, 91.4073535030019, None, 85.3167511490056, None, 106.316967343026, 76.159512312047, None, 99.1150465500176, None, None, None, None, None]"
CCCN1CCCOC1=O,"[90.1284901610205, 82.8625634500309, 95.7672860350518, None, None, None, None, None, None, None, 99.6183087680667, None, None, 96.8578966770805, None, 94.2763246510708, None, 89.6986464960713, None, 98.8000370320638, None, 94.585059079076, None]"
CO[C@@H]1CCO[C@@H](C)CO1,"[85.1090456699949, None, None, None, None, None, None, None, None, None, 96.2824709239995, None, None, None, 96.7650253450296, None, 92.3253991700026, None, None, None, None, None, 91.6037638200054, None]"
CCc1nc(C)cn1C#N,"[78.4317224009818, 111.077250616993, None, None, 110.311689637035, None, None, None, None, None, 100.568357394022, None, None, 85.2245073260245, None, 90.7202311480246, None, None, 120.770382140025]"
COC[C@H](N)c1ccco1,"[86.6345200490315, 87.3599204530192, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)C1=COCCC1,"[73.6356711139629, None, None, 96.7392974759876, None, None, None, None, None, None, 99.9383383580078, None, None, None, None, None, None, None, None, 107.910840202997, 93.7354118930097, None, 98.9023209990196, None, 83.7950418239952, None]"
C[C@]1(C=O)CCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 95.4930646019951, None, None, 86.686603296007, 96.8346788439965, None, 96.9055873609601, None, 96.6627413780382, None, 97.8110828480281, None, None, 103.34006464698]"
CCO/C=C(/C#N)C(C)=O,"[90.5740215509657, 76.9169156749539, 104.007106714008, None, None, None, 88.2942813540144, 85.2640403929603, None, 102.015393148007, None, None, 95.7007700810057, None, 107.027307531016, 95.5012222190458, None, None]"
COc1nc(C)ccc1N,"[62.5607647729949, 104.509113914025, None, None, 101.107387624981, None, None, None, None, None, 97.2670325450106, None, None, 88.4762589640186, None, None, 112.452750345015, 111.590552979052, None, None]"
C=C1NC=Nc2occc21,"[None, None, None, None, None, None, None, None, None, None, None, 113.458647272008, None, 74.7231442109995, 107.841814213029, None, 118.403418192008]"
Cc1cc(N)cc(C#N)c1,"[103.355752371976, None, None, 107.008482261028, None, None, None, None, None, None, 90.5903367850315, None, None, 112.029809279013, 94.8322976250225, None, 113.981989778007, 113.953751873007]"
OC[C@@H]1C[C@H](CO)O1,"[96.5623399380063, None, None, None, None, 96.5868127890159, None, None, 105.860140791002, 90.1033898010125, None, None, 102.138384912018, None, None, 90.119705035007, None, 105.968072339015]"
CC(=O)[C@@H]1C[C@H](O)CO1,"[86.6006345630457, None, None, None, None, None, None, None, None, 93.5942223680451, None, None, None, 99.0981038070247, None, None, None, 93.202656752035, None]"
CC(=O)[C@@H]1C[C@](C)(O)CO1,"[85.4409979309772, None, None, None, None, None, None, None, None, None, 93.451150316014, None, None, None, 99.0868086449819, None, 101.143155638034, None, None, 103.36642002502, 93.4423651900362, None]"
N[C@H](O)CCCC(=O)O,"[None, None, None, 89.6051476549864, 84.5147946469971, 94.8988135789616, None, 111.122431264985, 101.691598504004, None, None, 104.905699602022, 98.1687629780168, None, 93.9726102950172, None, 87.809844405989, None, 109.099969757991]"
COCCNCCCN,"[86.0164236839869, 86.7926523169533, 79.6980355630306, 84.1106788510187, 84.4783991250177, 80.5156797899994, 80.9656037430405, 86.3082153690349, 95.4403538460212, None, None, 95.0111376900347, None, 90.3826313060566, None, 93.5659844630094, 89.9452575330194, None, 97.7552345469908, None, 90.2000261870539, None, 97.8455958430124, None]"
Cc1cc(CN)cnc1N,"[104.56370719703, None, None, 95.9542837170077, 74.8775114250378, None, None, None, 107.398165350007, None, 89.4827834000099, None, None, 110.599088759023, 79.8373425610356, None, 98.9832696600293, None, 105.463555103041, 94.8147273729242, None]"
CCO/C=C(\C)C(=O)CC,"[None, 63.4179420670066, 100.589065191041, None, 105.906576456956, None, None, 80.9266981850318, 84.6195886500536, 101.71795388208, None, None, 94.5072479630585, None, 105.561446507043, 86.8321853840675, None, None, 89.7934003550461, None, 100.471093499054, None, None]"
CO/C=C/c1ccoc1,"[57.6297990510314, 100.784220490012, None, None, None, None, None, None, None, None, None, None, 108.108505538033, 104.465188284029, 117.694960531049, 117.636602194018, 118.131706795017]"
C#CC(N(C)C)N(C)C,"[None, 114.022150354012, 61.412423303005, None, None, None, None, None, 130.967403390033, 79.2305413580338, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC(C)CNC,"[None, None, 79.0786841800248, 88.4254307349686, None, None, None, None, None, None, None, None, None, 95.8476071870274, 99.622701330913, None, None, None, None, None, None, None, None]"
CCOCn1ccnn1,"[91.4857921279823, 88.2804761560135, 83.849635107, None, None, None, None, None, None, 101.533466236047, None, None, 98.8847507470283, None, None, None, 120.469805329035, 118.059543259985]"
CCOCn1nccn1,"[90.8708333080011, 87.3655680339693, 81.7888955509594, None, None, None, None, None, None, 101.515268475021, None, None, 98.5383657790111, None, None, None, 117.849327745052, None]"
CC[C@](C)(CO)C[C@H](C)O,"[86.9482745490241, None, None, None, 97.8644211130005, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@](C)(CO)CCCO,"[87.8543975449835, None, None, None, 95.4999672010133, None, 87.2908944630151, None, 95.1774275750072, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@](C)(CCO)[C@H](C)O,"[86.5303535550448, None, None, None, 86.5178033749338, 96.7769480159995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.253717751027]"
CC[C@](C)(O)[C@H](C)CCO,"[90.0205586130433, None, None, None, None, None, None, 87.4647144560043, 96.8986847620132, 99.0955937710667, None, None, 96.5228068710348, None, 101.40670941801, None, None, 105.463555103041, None, 99.7262403160439, None, None, 96.3207489730099, None, 92.5506749010046, None, 104.526684166052]"
Cc1cccc(C2=NC2)c1,"[103.444231141002, None, None, None, None, 110.126574482039, None, None, None, None, None, 90.2069287860008, None, None, 111.070975527044, 111.386612554032, 112.799135313033, 101.348978590013, None, 112.493538430019]"
C/C=C(/O)N(CC)CC,"[99.0767685010429, None, 104.379847059994, 91.7198529849977, 63.2761250329723, 79.9069960600024, None, None, 83.8314373460103, None, None, 109.118795028015, 69.042305234003, 88.8615494900089, None, 99.5988559890089, None, None, None, None, None, None, None]"
COC(O)=C(C)C,"[42.3311296309908, 100.20189213802, 110.686940019015, None, 101.382236567001, None, 96.448133300045, None, None, 61.8347368600088, 86.6476977380339, None, None, None, None, None]"
C=C(CO)CC(C)(C)O,"[None, 94.9866648390252, 83.5641185120075, 101.793882471031, 74.3453837930259, 85.5282216820067, None, 98.3538781330132, 109.905063805027, None, 77.8249211980157, None, 104.289485764044, 89.5279640480385, None, None, None, None, None, None, None, 105.528816039018]"
CCc1c[nH]c(C=O)c1,"[79.5286081329946, 107.207402613989, None, None, None, 110.643014388983, None, None, None, 100.07701784705, None, None, 87.893303103028, None, 117.721943418017, 98.5007152390348, None, 117.505452813028]"
C[C@@H]1C[C@H](O)[C@H](O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 100.415872707015, None, None, None, 95.5470303760015, None, None, 102.220588591024, None, 102.764638894006, None, 99.5837957730112, None, None]"
CC[C@@H]1[C@H](C)[C@H](O)[C@@H]1O,"[87.6868526420142, None, None, None, None, None, None, None, None, 98.735403605013, None, None, 96.0339773600205, None, None, None, 98.9224012870403, None, None, None, None, None, 99.7180826990289]"
CC[C@@H]1CC[C@H](O)[C@@H]1O,"[88.8966899940272, None, None, None, None, None, None, None, None, 99.9897940960206, None, None, 96.5730075910151, None, None, 95.4704742780164, None, 95.3481100230044, None, None, 102.305929815023, None, 103.481881681014]"
C[C@]1(O)CC[C@](C)(O)C1,"[None, None, None, None, None, None, None, None, None, 101.066599540013, None, None, 104.31709616001, 97.5387439420024, None, None, None, None, None, None, None, 98.0376135969913, None]"
CCC1C[C@H](O)[C@H](O)C1,"[89.8254033139653, None, None, None, None, None, None, None, None, 99.6515667450184, None, None, 97.632242783016, None, None, 95.9411060280053, None, None, 102.610899189002, None, 102.605879117015, 95.8268993900083, None]"
CC(C)[C@]1(O)CC[C@@H]1O,"[86.4437573130137, None, None, None, None, None, None, None, None, None, None, None, 95.3650527660329, None, None, None, None, 99.7921287610203, None, 100.462308373005, None, None, None]"
C[C@@H]1[C@H](O)CC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 98.1606053610374, None, None, None, None, 103.11227888002, 95.4685917510212, None, 95.5056147820347, None, 100.803045760036, None, None, 103.257860968009]"
CCC[C@@H]1C[C@H](O)[C@@H]1O,"[88.050807861987, 86.3082153689993, None, None, None, None, None, None, None, 99.7733034910321, None, None, 95.7396756390145, None, 96.0371149050126, None, None, 100.222599935039, None, None, 100.495566350028, None, 101.049029288022]"
CC(C)(CCO)C(=O)O,"[74.8103679619933, None, 75.5527111090096, 85.2721980100111, 93.3632990560218, 88.2785936290183, None, 109.157700585988, None, None, None, None, None, None, 96.1463014710223, None, 87.6128065800228, None, 104.347844101004, None]"
COC(OC)[C@@H]1CN1,"[None, 86.9357243689844, None, None, None, None, None, None, None, None, None, 92.3065739000145, None, None, None, None, 104.087427866019, None, 96.2065423350129]"
CO[C@@H]1OC(=O)C[C@@H]1C,"[86.7939073349858, None, None, None, None, None, None, None, None, 96.9909285849943, None, None, None, 94.8573979849948, None, None, 100.718332045, None, None]"
C=CC(=O)NC1CCCC1,"[None, 98.309324993983, None, None, None, None, None, None, None, None, 109.403684114009, None, 108.466185667986, 106.812699453023, 88.6588640829856, None, None, None, None, None, None, None, None]"
NN1CCCC[C@@H]1CO,"[66.4820685140108, None, None, None, None, None, None, None, None, 78.8088553099927, None, 91.7142054040119, None, 99.3007892140123, None, 97.7477044390098, None, 102.670512543994, None, None, 92.8838821800194, None, None]"
COC(=O)C1(N)CC=CC1,"[None, 99.3522449520251, None, 84.5417775340004, 76.8077291090513, None, None, None, None, None, 98.2572417470431, None, None, 100.954902938045, None, None, None, None, None, None, None]"
CCN1CCOC[C@@H](N)C1,"[82.6561129890171, 82.3919317000064, None, None, None, None, None, None, None, None, 100.149808891009, None, None, 90.8256526600081, None, 92.5400072480315, None, 94.3302904250416, None, 94.7130709150025, None, None, 102.656707345993, None, 90.9875499820274, None]"
C=CCC[C@H](N)C(N)=O,"[None, 98.3626632589553, 74.8881790780109, None, None, None, None, None, 109.600094431012, None, 104.912602201005, 82.7991850410126, None, 96.9903010759959, None, None, 98.6375122010105, None, 114.628324048016, None]"
CC/C(=C\OC)C(C)=O,"[75.7961846010013, 104.446363013969, None, 100.448503175004, 62.1673166299539, 99.2593736199742, None, None, 100.387634802015, None, None, 88.5013593239909, None, 107.960413414014, 96.392912508006, None, None, 95.6637470499922, None, None]"
CN(C)CCCNC(=O)O,"[85.9938333600083, None, 79.5612386010549, None, None, None, 106.609386537037, None, 109.75257911802, 91.4186486650448, None, None, None, None, None, 90.2207339840373, None, 95.8915328170235, None, 89.6566033929991, None, 110.611011430064, 112.915851987023]"
C[C@]12CC[C@H]1CC[C@@H]2N,"[None, None, None, None, None, None, None, None, None, None, 100.046897415019, None, None, 98.9412265570284, None, 97.452147700007, None, None, 98.4605546630292, None, 98.1537027620192, None, None, 99.5141422740087, None]"
CCCC#C/C=C/CO,"[None, None, 120.937299534103, None, 137.543697710088, None, 99.1526970901009, 76.3829055160894, 100.480506134101, None, None, 98.4542795731164, None, 84.344112199107, None, 98.9587968091267, 107.779063313116, 75.5677713251143, None, 103.611148535116]"
COCOC(C)(C)O,"[85.04880480604, 88.5804254580053, None, 89.3221410960231, 86.1601232450165, None, 101.284972671997, 95.7246154230169, None, None, 95.5100073450236, None, None, None, None, None, None, None, 106.401681058026]"
C=CC[C@H](C=O)C(C)C,"[None, 98.0865592990104, None, None, None, None, 87.6109240529918, None, 110.467311868999, None, 105.651807802993, 83.6469497000124, None, None, None, 92.9020799410091, None, None, None, None, None, None]"
CCNCCOCCOC,"[82.3153756018787, 83.6124367049925, 84.7143425090284, 79.8178897819777, 86.3251581120278, 86.2442094509825, 82.6379152279917, 85.4359778590256, 84.5888407089885, 100.417127725012, None, None, 90.226381565023, None, 94.2556168540161, 90.5294684120069, None, 95.1874677190176, None, 94.9935674379721, None, 94.8806158180076, None, 95.494947129026, None, None]"
CCN[C@H](C)COC,"[82.3197681649746, 85.0908479089695, None, None, None, 86.7104486379825, 84.8611796149787, 100.490546278005, None, None, 90.3274105140176, None, 95.2677888709931, None, 100.031837199021, None, None, 94.6660077400144, None, 95.424038611991, None, None]"
CCC1(CCO)COC1,"[89.4181499730304, 88.4831615630012, 89.866191399005, 85.8915493930168, 95.3123420099163, None, None, None, None, 99.2279981700178, None, None, 97.4678354250387, None, 97.9353296300355, None, 93.3959295240464, None, 103.113533898017, None, None, None, None]"
CC(C)C(O)(O)O,"[None, None, None, 105.030573893028, None, None, None, None, None, 96.7098045530264, None, None, None, 108.919874675018, None, None]"
C/C(C=O)=C/C(C)C,"[None, 94.2311440030065, None, None, 96.7581227460114, 69.6999346659835, None, None, None, None, None, None, 79.3629457570205, None, None, None, None, None, None]"
COCc1ncccc1O,"[84.529227354032, 78.3859142439904, 97.2833477790051, None, None, None, None, None, 116.786327498989, None, 96.5479072310428, None, None, 83.7711964820197, None, 107.337296977018, 112.024161698027, 112.86439624901, 93.7335293659788]"
CCOc1ncccc1O,"[None, 68.496999912953, 105.29350016397, None, None, None, None, None, 116.052769477986, None, 101.512130929994, None, None, None, None, 108.099720412019, 112.950992491006, 113.196976018991, 87.3774907050105]"
CCCc1ncccc1N,"[87.972369236971, 77.2482404270092, 97.323508354975, None, None, None, None, None, 105.990035153995, None, 100.029954672026, None, None, 95.641784235012, None, 86.6577378820085, None, 106.885490497017, 111.954508199025, 111.010107154019, 91.5297177579784, None]"
CCC/C(O)=C\C(C)=O,"[89.145811066969, 76.0798186689986, 101.157588344997, 111.160081804997, None, 99.3007892140123, 83.210830944972, None, None, None, None, 96.5510447760348, None, 86.0019909770233, None, 85.0695126030234, 109.73438135703, 95.0149027440252, None, None]"
CC(C)OC(=O)C(O)O,"[89.5700071510037, None, None, None, None, 87.9924495249917, 84.6239812130068, None, None, None, None, 97.4747380240213, None, None, None, 78.4536852159977, None, None]"
CC[C@H](C)C/C(N)=N/O,"[90.0807994769626, None, None, None, 102.440844250003, 106.46066690402, None, 67.4264695589806, 99.0522956499977, None, None, 97.9761177150039, None, None, 101.160725890025, None, None, 89.1602437740039, None, 89.064862405995, None, 85.8551538710017]"
CC(C)CC/C(N)=N/O,"[88.5616001880172, None, 86.4588175290114, None, 102.410723818008, 107.386870188036, None, 68.7028228650041, None, None, None, 96.2398003120359, None, None, None, 96.9664557340204, None, 89.5963625290085, None, 89.7425721260318, None, 85.7986780610373]"
C#CCC/C(N)=N/O,"[None, 123.737244691989, None, 102.776561565012, 107.223090339021, None, None, 131.671468488004, 87.3191323680151, None, None, None, 89.1596162650055, None, None]"
CCOCC/C(N)=N/O,"[88.083438329976, 86.1362779029696, 87.56135084201, None, 105.143525512992, 109.480240211994, None, 67.4892204590005, 101.284345162998, None, None, 94.1690206120207, None, 94.2091811880263, None, None, None, 92.2764534680192, None, 85.0274695000225]"
C#CCCC/C(N)=N/O,"[None, 126.621276055984, 79.6854853829909, None, 103.970711191993, 107.785338403028, None, 67.5707966290086, None, 90.287249938012, None, 98.6318646200247, None, 91.0044927250203, None, 90.8206325880208, None, 85.1215958499989]"
OCCCCCCOO,"[97.6912286290097, 88.4379809150082, 90.9348392260178, 89.3403388570485, 91.686595008046, 89.9295698079877, 72.8613250080274, None, 102.772796511021, 91.9451287160353, None, 95.0230603610403, None, 93.0677423170189, None, 93.4517778250481, None, 94.4520271710196, None, 92.56887266203, None, None]"
Cc1cc(=O)c(C)c(C)[nH]1,"[104.932054980027, None, None, None, None, 106.507730079044, None, 103.544005072036, None, None, 91.4487690970401, None, None, 114.718057835039, None, None, None, None, None, None, 89.5731446960671]"
OCC/C=C/[C@H](O)CO,"[95.6693946309779, 72.6655421999867, 100.39767494599, None, None, None, None, 97.2657775269781, 102.740166042996, 92.3592846560241, None, 84.6572391899942, None, 107.186067308008, 105.716441230008, None, 103.997066569998, 93.8276557160265, None, 102.375583314025]"
CCOC1=NCCCCO1,"[90.1310001970141, 70.1222482229517, 103.877212350979, None, None, None, None, None, None, None, 101.331408338022, None, None, 96.2071698440113, None, 87.9987246150115, None, 97.9215244320347, None, 98.3727034030013, None, 97.2055366629875, None]"
CC(C)CC1=CC=CC1,"[88.2622783950238, None, 68.1355547290095, 106.154442512008, None, None, None, None, None, None, None, None, 95.5369902319912, None, None, None, 80.1423119350146, None, 114.177772586012, 113.747928920991, 114.61263632302, 79.8900533170095, None]"
CNC(=O)[C@H](N)C(C)C,"[99.6277214030073, None, None, None, None, None, 86.9645897830185, None, 92.008507125018, None, None, 108.062697381006, None, 98.4925576220554, None, 94.1476853060032, None, None, None, None, None, None]"
C=C(C=O)COC=O,"[None, 96.265528180971, None, None, 82.6868609300108, 104.387377168011, None, 112.592684852019, None, 90.7773344669875, 87.0593436419933, None, 98.6419047639994]"
COC(=O)C(=O)[C@H](C)OC,"[None, None, None, 77.8368438690212, None, None, None, None, 86.0616043320155, None, None, None, None, 102.265769239053, None, None, None, None, None]"
c1cncc(C2CC2)c1,"[None, None, None, None, 112.100090287014, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C(/O)CCCCC,"[100.964315572879, None, 108.618042845995, 99.2342732599662, None, 88.8571569269843, 87.5142876669861, 89.2531151059834, 84.5744080019893, None, None, 107.297763910011, 79.8316949800141, 85.6920015309856, None, 97.8907764910053, None, 97.2940154320138, None, 96.0640977920158, None, 100.093333081009, None, None]"
C=CNC(C)C,"[None, 100.526941800002, 72.4452865409899, None, None, 111.555412474998, None, 104.685443943008, 85.3876596660049, None, None, None, None, None, None, None]"
NCCN(CCO)C(=O)O,"[93.3883994159941, 80.0525781479915, 99.0127625829905, 100.067605212038, None, 101.14064560204, 103.432308470032, None, 114.655306935019, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](CO)CCN(C)C,"[84.8881625020176, None, None, 97.2908778870218, None, 81.6056629230297, 79.1370425170558, 79.4112639500055, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H](O)CCCCC#N,"[None, None, None, 89.6258554520054, 89.1633813190316, 83.5741586560178, None, None, 100.822498539023, None, None, None, 104.298898398985, 94.881243327006, None, 95.0694960269944, None, None, None, 92.135263943019, None]"
CC[C@H](C)OCC(C)=O,"[90.3738461800431, None, None, None, 78.6231126460336, 78.4913357560096, 84.1979026020125, None, 99.6754120870296, None, None, 98.1700179960493, None, None, 100.094588099041, None, None, 80.4679891060485, None, 93.8533835850329, None, None]"
COC[C@H](C)C1C=CC=C1,"[83.9199161150009, 85.4949637049837, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccoc1[C@H](C)O,"[110.07135369, None, None, None, None, None, None, None, None, 90.3073302260327, None, None, None, 117.492275124026, None, 101.528446164024, None, None, 105.10022739203]"
CCCC(O)(O)C(=O)O,"[None, 90.8200050789867, None, 85.3111035680198, None, 89.184089116015, None, 111.712289724994, 100.345591699014, None, None, 96.8729568930068, None, 98.9217737780418, None, None, None, None]"
CCc1occc1C(N)=O,"[None, 111.292486203984, None, None, None, None, 108.843318576961, 100.33931660903, None, None, 101.144410655995, None, None, None, None, 118.216420510017, 117.354223144018, 111.226597759008, None]"
CNC(=O)C[C@H](O)CN,"[None, 100.708919410095, None, 91.1507023221149, None, None, None, 90.0858195491282, 92.0555703001132, None, None, 110.70576528911, 95.4497664811044, None, None, 106.25547146111, 93.7874951401279, None, 99.4394687031259, None]"
CCCOC(C)(C)CCO,"[90.3048201900033, 86.5811817840235, 85.4447629850034, 86.2071864200046, 84.280106281019, None, 85.1975244390212, 87.5996288910204, 95.8557648040068, 99.4896694230348, None, None, 97.6479305080477, None, 94.6063943850222, None, None, None, None, None, None, None, 98.330032791002, None, 90.7359188730563, None, 106.157580057036]"
CCCCO[C@H](C)C(C)C,"[88.6230960700402, 88.3212642409819, 84.8561595429913, 85.2878857349714, None, None, None, 88.1970174589746, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCc1nnc(C)o1,"[89.1320058690038, 88.296791390008, 78.5496940930049, 113.390876299965, None, None, None, 114.887485265039, None, None, None, None, None, 96.798283322017, None, 97.5098785280752, None, 87.7671737940254, None, 91.6250991260586, None, None]"
C=C([C@H](C)O)C(C)(C)C,"[None, None, None, None, 92.1597367940285, 73.1832371249994, None, None, 108.73915208301, None, None, 101.186453759031, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C[C@H](C)C(C)=O,"[None, 98.7008906100288, 96.7556127099821, None, None, None, 84.7250101620015, None, 108.490031009997, None, 87.7012853490134, None, None, 85.8407211640025, None, None, 100.477996098001, None, None, 94.516660597999, None, None]"
C[C@H]1C[C@@H](C)C(=O)N1C,"[None, None, None, None, None, None, None, 96.6658789229589, None, 100.739039842019, None, None, None, 97.518036145019, None, None, 100.747197458999, None, None, 92.2312728200263, None, None]"
CC[C@@H](CO)CCC#N,"[88.2993014260373, None, None, 95.1071465670063, None, 82.8336980359968, None, None, 99.3007892140123, None, None, 96.2724307800249, None, None, 92.6353886160404, None, 104.070485123026, 98.1311124380406, None, 91.5372478659237, None]"
C/C(O)=C\C[C@H](C)O,"[100.477368589002, 108.252205098991, None, 101.422397143006, None, None, None, 87.6686548810244, None, None, 80.0337528780034, 106.225978538006, 84.6346488660156, None, None, None, None, None, 104.745684806998]"
CON1CCCCC1=O,"[59.416944682978, 61.0409379749798, None, None, None, None, None, None, None, 97.6360078370065, None, None, None, None, 98.2315138780011, None, 97.7809624159615, None, 92.6824517909929, None]"
CC(=O)N(C)C(N)=O,"[None, None, 96.7317673680066, 98.5891940080254, 98.902948508018, 102.083164120014, None, None, None, None, None, None, None, None, None]"
C/C(=C\C#N)N1CCCC1,"[99.5304575079675, None, None, None, 100.720842080994, None, None, None, None, None, None, None, None, 107.646658914022, None, None, None, None, None, None, None, None]"
CC/C(=C\C#N)N(C)C,"[80.1824725109846, 96.9815159499824, None, None, None, None, 74.830448250014, None, 99.7808335990131, None, None, 91.0245730130053, None, 106.440586616035, 91.640786851019, None, None, None, None, None]"
CCNC(C)(C)O,"[82.43460231197, None, 83.6877377850164, 85.3035734600032, None, 94.959681952022, 100.213187300027, None, None, 90.3932989590296, None, 95.0512982660047, None, None, None, None, None, None, 104.149551257041]"
COC(=O)[C@H](CO)C(C)C,"[None, 102.912103509026, None, None, None, 97.3730815659926, None, 90.0801719679998, None, 98.4787524240189, None, None, None, 96.1632442140152, None, 105.934186853029, 96.4192678860108, None, None, None, None, None, None]"
O=C(O)COC1CCC1,"[None, 111.468816233003, 89.0071315779981, 78.3953268790023, 90.5332334659974, None, None, None, None, None, 85.2401950510205, None, 95.7252429320153, None, None, 99.4777467520293, None, None, None]"
C/C=C/CNCC,"[101.513385947991, None, 92.4872964919863, 68.9055082719917, 83.8126120759865, 82.2438395759879, 86.9137615540399, None, None, 106.370305607998, 107.972963594018, 77.588977814005, None, 93.925547120029, 90.2207339840016, None, 100.298528524026, None, None]"
COC1COC(C)OC1,"[None, 86.7324114529983, None, None, None, 90.4284394630123, None, None, None, 94.6220821100539, None, None, 95.8162317369996, None, None, 94.468342405014, 103.017525021045, None, None, None, None]"
CC(C)c1cccn1C,"[73.991468716992, None, None, None, None, None, None, 78.1669136030083, None, None, None, None, 86.6897408409991, None, None, None, 116.666473280006, 117.376813467996, None, 92.0210573049863, None, None]"
CC(=O)[C@@H]1CCC[C@@H]1O,"[86.0867046919878, None, None, None, None, None, None, None, None, 94.8473578410202, None, None, None, 95.5871909520428, None, 95.3305397710487, None, 96.9972036750142, None, None, None]"
COC(=O)C1COCOC1,"[93.7015264069882, 101.840318136986, None, 96.7650253450296, None, None, None, None, None, None, 98.5013427479262, None, None, 92.0894557860633, None, None, 95.0406306130316, None, None, None]"
CNC(=O)C1COCOC1,"[None, 99.9464959749872, None, 91.5190501050053, None, None, None, None, None, None, 91.1419171960301, None, None, None, 94.3390755510194, None, None, 95.1441695979129, None, None, None]"
COc1c(C)[nH][nH]c1=O,"[58.8440289660333, 105.398294166991, None, 111.329509234998, None, None, None, None, None, 96.7487101109995, None, None, 86.5378836630258, None, None, None, 78.9017266419722]"
COC(=O)[C@]1(C)CN=CN1,"[None, 100.535726925998, None, None, None, None, None, None, None, None, 98.6682601420042, None, None, 100.908467271984, None, None, 86.567376585987, None, 109.771404388008, 93.7090565150049]"
COC(=O)/C=C/[C@@H]1CO1,"[None, 100.767905256018, None, 107.172889619005, None, None, None, None, None, None, None, None, 112.060557220007, 108.967565359004, None, 104.110645699032, None]"
CC(=O)CCNC(C)=O,"[87.0819339660433, None, 87.091974110018, 80.0688933820217, 100.048779942014, 101.945739648969, 92.336066823047, None, 97.5048584560166, None, None, 92.9146301210131, None, 92.7056696240413, None, 111.545999840022, 97.3071931210162, None, None]"
NC(=O)N(O)CC1CC1,"[102.258239131036, None, 76.9633513410507, 68.1870104670223, None, 93.3745942180289, None, None, None, None, None, None, 93.4222849020155, None, 104.655951020046, None, None, None, None]"
CCc1cccc(NO)c1,"[78.7322992120433, 100.455405773986, None, None, None, None, 85.4184076069986, 54.2180326180132, None, None, 100.147298855015, None, None, 86.7976723890119, None, 111.610633267037, 110.528180242023, 111.987138667014, 80.4497913450231, 68.8145194670074, 111.720447342009]"
C[C@H](N)C(C=O)C=O,"[None, None, None, 71.6609002909906, None, None, None, 99.7482031310242, None, None, None, 101.262382348018, None, 83.4668546170034, None, None]"
COCCN1CCC1,"[84.2179828900331, 84.9126353529914, 78.4888257200159, 81.6834740390116, None, None, None, None, 95.289751686009, None, None, 93.3996945780012, None, 90.0826820040291, None, 94.2675395250216, None, 100.811203377016, None, None, None]"
C[C@]1(O)CCC[C@H]2O[C@H]21,"[None, None, None, None, None, None, None, None, None, None, 102.147170038031, None, None, 107.451503615015, 97.746449421013, None, 97.5236837260404, None, 95.2081755160366, None, None, None]"
CC[C@@H]1N=C(N)C[C@@H]1C,"[None, None, None, None, 108.862771356019, None, None, None, None, 100.085802973028, None, None, 97.2933879230154, None, None, 97.7991601770226, None, 91.5686233160228, None, None, 99.8699398770378, None, None]"
N=C(N)CCCC(=O)O,"[None, 104.816593324033, 97.3548838049315, 86.5943594729902, 87.5155426850186, 97.8888939640101, None, 112.504833591991, 95.7823462510138, 106.258609006031, None, 92.2538631440049, None, 95.4077233780322, None, 94.1834533190199, None, 114.017130282025]"
CO[C@]1(CO)CCCO1,"[None, None, None, 96.136261327012, None, None, None, None, None, 93.3921644700202, None, None, 92.4640786590092, None, 104.106253136007, 97.6655007600033, None, 96.9005672890084, None, 92.858154311013, None]"
COCC1CCCCCC1,"[83.7762165541141, 86.5083907401002, 83.0508161500907, None, None, None, None, None, None, None, 95.2539836730637, None, None, 93.9776303671115, None, 92.9704784220861, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=NO[C@](C)(CO)C1,"[106.809561907995, None, None, None, None, None, 99.4626865359959, None, None, 88.05582793401, None, None, 101.666498144032, None, None, 94.6540850690088, None, 104.881226751013, 85.4711183630082, None]"
C[C@H](CO)n1cccn1,"[None, None, 98.9399715389959, None, None, None, None, None, None, 101.766899584028, None, None, None, 93.6299903810261, None, 105.884613642012, 118.161199718013, 119.381077214037, 115.789843207008]"
C[C@H](C=O)c1cnccn1,"[None, None, None, None, None, None, None, None, None, None, 99.9897940960206, None, None, None, 89.0679999510227, 106.761871224009, 107.331649396032, 106.85223252003]"
N[C@@H]1CC=CC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 100.536354434996, None, None, 83.5402731699964, None, 108.412847403014, 108.230869793009, 83.4430092749922, None, None, 90.6587352660015, None, None]"
CC1=C[C@H](O)[C@H](C)[C@@H]1C,"[105.013631150035, None, None, None, None, None, None, None, None, 87.7176005830435, None, None, 112.814823038029, None, 102.866922861033, None, 99.5066121660277, None, None, None, 99.0692383930262, None, None]"
C[C@H](O)[C@H](N)CC(=O)O,"[None, None, None, None, None, 94.5869416060356, None, 113.294239913995, 100.316726285016, None, None, None, 107.744550318024, None, 103.399050493009, None, 92.4182705020178, None, 115.234497742019]"
C=CN(C=O)CCCC,"[None, None, 87.5431530809846, None, None, None, 88.1254814329768, 89.3861470139686, 113.719691016027, None, 108.080895141996, 93.8427159320241, 96.3803623280021, None, 96.8961747260195, None, 97.1565909610041, None, 99.917003052026, None, None]"
C=CCCN(C=C)C=O,"[None, 99.7049050099908, None, None, 110.779183841996, None, 87.3021896249866, None, 109.61515464701, None, 106.364658027013, 85.4849235610447, None, 96.2529780010383, None, 108.223967194027, 113.447352110037, None, 93.9525300070322]"
C=C(CC)C(=O)N(C)C,"[None, 96.0101320179737, 77.7835056039775, 91.6771823729984, None, None, 88.1574843919674, None, 109.698613344013, None, 85.4391154040177, None, 100.742177387011, None, None, 91.9620714589925, None, None, None, None, None]"
O=C1C=C(CCCO)CC1,"[None, None, None, 103.811323906003, 75.9925949179334, 87.1064068170172, 95.2194706780081, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H](N)CC#N,"[None, 101.580529410964, None, None, None, None, None, None, 98.9726020070562, None, None, None, 101.026438964043, None, 93.0853125690459, None]"
CNN1CCC[C@@H]1CO,"[62.3486667310311, 62.0430698480179, None, None, None, None, None, 101.029576508999, None, 93.0878226050395, None, None, None, 90.4296944810091, None, 95.9869141850323, None, 96.6370135090318, None, None, 94.9465042630196, None, 106.320104888018]"
CCc1ncc(C)c(=O)[nH]1,"[80.7880186959895, 100.51690165601, None, None, None, 109.275044769048, None, None, None, None, 99.7952663060123, None, None, 87.7031678760086, None, 107.338551994979, 87.8136094600152, None, None, 102.888885676049]"
C1C2CC1OO2,"[None, None, None, None, None, None, None, None, None, 106.531575421019, None, None, None]"
C[C@H]1CC(=O)[C@H](O)C1(C)C,"[None, None, None, None, None, None, None, None, None, None, 101.643280311019, None, None, None, 89.9540426590329, None, None, 102.764011385043, None, None, None, None, None, None]"
CC(=O)[C@H](C)OC=O,"[87.5933538010362, None, None, None, None, 99.6088961330192, None, 95.1949978270342, None, None, None, 101.173276070029, None, None, 99.5574403950064]"
CCCNC1CCOCC1,"[89.3754793609955, 80.4228084579842, 82.8192653289976, None, None, None, None, None, None, None, 99.1432844550533, None, None, 97.1490608530231, None, 89.7890077920215, None, 93.8929166520401, 90.8218876060176, None, None, None, None, None, None, None, None]"
N#CCCNC1CCC1,"[None, None, 75.6863705260288, 83.8854031200524, None, None, None, None, None, 92.0486677010236, None, 91.1519573400404, None, 92.5262020500307, 91.5868210770482, None, None, 98.9907997680459, None, None, None]"
C=CCN(C)C(C)C,"[None, 90.2232440199596, 64.3573230399891, 78.4430175629532, 77.2325527019774, 80.7811160969713, None, 109.590681796, None, 107.112648755015, 75.3035900359965, None, 90.2765822850033, None, None, 90.7591367059977, None, None, None, None, None, None]"
CCO[C@H](C)OC(C)(C)C,"[86.920036644024, None, None, None, None, 82.7176088710045, 85.0525698599592, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNc1cc(CO)ccn1,"[81.3747396109707, 103.929295597955, None, None, None, None, None, None, None, None, 91.0584584989911, None, None, 94.2003960620128, 113.759851591997, None, None, 103.277313746996, 113.626192175013, 105.539483691992]"
O=C1OCC12CCOCC2,"[None, None, None, None, None, None, None, None, None, None, None, 95.0418856309928, None, None, None, None, None, None, None, None, None]"
CCNc1cccnc1N,"[82.5883420170099, 68.3834207839901, 102.731380917019, None, None, None, None, None, None, None, 100.666248797989, None, None, 90.4334595350353, None, 82.6711732050148, 110.46291930601, 112.545621677031, 107.32851185104, 86.1745559520513, None]"
CC(C)[C@]1(C)O[C@@H]1C#N,"[None, None, None, None, None, None, None, None, None, None, None, None, 94.1125448020206, None, None, None, 98.9700919709912, None, None, None]"
CC(C)[C@@H]1O[C@@H]1C#N,"[86.9620797469892, None, None, None, None, None, None, None, None, None, None, 93.1543385590499, None, None, None, None, None]"
Cc1ccc(CN2CC2)o1,"[112.123935629025, None, None, None, 105.24329944399, 63.3244432260287, None, None, None, None, None, 86.0333664270155, None, None, 117.984242180032, 118.518879848038, None, None, None, None, None, None]"
CN(C)[C@H](CO)C(C)(C)C,"[75.6901355799837, None, None, None, 95.2941442490336, None, 80.8193941460173, None, None, 89.2035418950372, None, None, None, None, None, None, 90.4792676920623, None, 101.78635236305, 98.5622111210222, None, None, None, None, None, None, None, None]"
CCC[C@H]1C(=O)O[C@H]1CC,"[88.9594408940115, 87.6623797910046, None, None, None, None, None, None, 89.6710360999983, None, 99.802796414029, None, None, 96.5585748840158, None, 97.4672079160403, None, None, None, 97.3247633730076, None, 99.9458684660601, None, None]"
Cc1ccnc(/N=C/N)n1,"[98.7410511859987, None, None, None, None, None, None, None, None, None, 92.1911122440207, None, None, 114.104354033019, 104.017146858018, 100.658718690008, None, None]"
N/C=N/c1ccccn1,"[109.609507065989, None, None, None, None, None, None, None, None, 101.671518216019, None, None, 113.29863247702, 110.154184878005, None, 105.122190207011]"
Cc1ccnc(/N=C/N)c1,"[102.691847850011, None, None, None, None, None, None, None, None, None, 90.9630771310179, None, None, 112.950992491006, 105.139132950004, 100.666876307023, 104.309566052029, None, 113.367030958026]"
CC(=O)/C=C(/C)CO,"[None, None, 97.8317906450115, None, 98.3413279530092, 94.4645773509879, 82.480410468997, 94.5756464439928, None, None, 108.502581190001, 84.524207282009, None, None, 65.8031037760129, None, 109.585034215015]"
CNCc1cccc(N)n1,"[83.7322909240466, 73.2936787090059, 90.512525669014, None, None, None, None, 106.843447394052, None, None, 91.6238441080261, None, None, 92.741437637058, 74.1558760750763, None, 112.642885571999, 109.964677160019, 112.43267005703, 96.3797348190393, None]"
CC(=O)/C=C/CO,"[None, None, 96.278705870009, None, 97.1973790459725, 78.1311455900272, 94.4978353280109, None, None, None, 110.380088118005, 75.4284643270379, None, 104.374826988043]"
CNCc1ccnc(N)c1,"[None, 73.3256816679608, 93.4944484370117, None, None, None, None, 107.018522405003, None, None, 91.6087838919928, None, None, 93.585437241996, 78.0527069649043, None, 113.05829653002, 105.772917039973, 97.3850042369981, None, 112.167233749987]"
CO[C@H]1CCCO[C@@H]1OC,"[86.1971462759943, None, None, None, None, None, None, None, 83.2058108729847, None, 95.6806897930207, None, None, None, 98.6964980470042, None, 98.9468741380141, None, 95.5376177410253, None, None, None, None, None]"
CN(C#N)CN(C)C#N,"[78.9243169659865, None, None, 73.1757070170184, None, None, None, None, 95.0425131400269, None, None, 95.0682410090332, None, None, None, None]"
CON(C)C(=O)[C@H]1N[C@@H]1C,"[55.2647176300101, 60.3004773550301, 76.1231167899963, 76.4845619740111, None, None, None, None, None, None, 97.4107321060402, None, None, 92.7734405960129, None, None, None, 100.119060950015, None, 98.1430351090461, None, None]"
C=CC(=O)N(C)OC,"[None, 97.9422322289824, None, None, 75.6662902380082, None, None, 110.530690278017, None, 108.493796064023, 91.8227644610232, None, None, 96.9865360220054, None, None]"
CC(=O)N[C@H](C)NC=O,"[89.9201571729758, None, 98.7868593429901, None, None, None, 100.254602893994, None, 97.4144971600307, None, None, 111.26801335301, None, 101.722346445034, None, None, 112.791605205052, 93.8590311660543]"
CO/N=C(\C)CC(C)=O,"[65.3902028539496, 54.6114807610542, None, 99.8737049309926, 91.3333074410105, 69.9026200729711, 85.2094471099911, None, 96.5529273029944, None, None, 88.5961131830014, None, None, 83.5572159129892, None, 95.1924877910049, None, None]"
C/C=C/[C@H](O)C#N,"[102.991797151968, None, None, None, None, None, 87.7565061410167, None, None, 106.239783736007, 110.025545533008, None, None]"
CON=C1CCC(=O)CC1,"[64.6428396349817, 53.4273712779762, None, None, None, None, None, None, None, None, 96.6269733649858, None, None, 83.385278447031, None, 88.2817311740104, None, None, None, None, None]"
C[C@@H]1NNC[C@@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, 101.689715977045, None, None, None, 79.6126943389963, 78.6563706229853, 94.3836286899782, None, None, 102.825507266995, None, 99.7162001720336]"
O=C(CC[C@H](O)CO)NO,"[None, 90.7152110761086, None, None, None, None, 97.9811377871695, 81.5021239381128, 74.5813271771079, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@H](O)CCN,"[None, 100.848226407993, None, None, None, 84.9703661809884, 89.5681246240085, 109.249944409005, None, 105.561446507007, 86.1011373990227, None, None, 106.542870583026, 99.2072903729987, None, 91.346485130013, None, 100.439718049026, None]"
CCOC(=O)CCOC=O,"[90.4830327459101, None, 101.825885429879, None, 93.6965063348582, 85.2050545468952, 95.0983614408858, None, None, 101.531583708909, None, None, 96.3031787209116, None, 94.4332019009244, None, 97.3479812059133, None, 98.7366586229028]"
CCC(=O)NC1CCC1,"[86.6840932600133, 86.8761110139922, None, 97.7596271100154, 99.0334703800095, None, None, None, None, 101.949504702995, None, None, 91.9683465490124, None, 105.813077616014, 93.2716827420034, None, None, None, None, None, None]"
Cc1ccnc(C)c1CO,"[101.788234890046, None, None, None, None, 97.7784523800392, None, None, 82.432092276012, None, 91.6621221570364, None, None, 112.546876695027, 105.638002605064, 91.5196776140394, None, None, 84.2186103989959, None, 103.640641458042]"
CCc1cnnn1C,"[78.3344585060133, None, None, None, None, None, 94.6440449249985, None, 99.5856783000064, None, None, 86.5698866220163, None, 117.586401474038, 94.1150548380142, None, None]"
CC(=O)c1cnnn1C,"[None, None, None, None, None, None, None, None, None, 95.1843301740255, None, None, 117.008465685035, 94.6195720740246, None, None]"
C/C=C/C=N/CCO,"[103.067098231991, None, 105.666868018991, None, 79.5681412000018, 71.6044244809905, 98.1129146769795, 83.2578941199959, None, None, 106.743673463019, 110.662467168005, 97.2601299459924, 78.7956776210259, None, 95.0851837519905, None, 104.511623950018]"
Cc1[nH]nc2cccnc12,"[None, None, None, None, None, None, None, None, None, None, None, 85.1862292770497, None, None, None, 111.674011676055, 111.968313397061, 105.617922317043]"
Cc1ccc([C@H](C)OO)o1,"[112.446475254996, None, None, None, None, None, None, 43.0182519860038, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cnc(C)c(CO)c1,"[103.994556534075, None, None, None, 99.1959952111342, None, None, None, None, None, 89.6892338611307, None, None, 105.668750546129, 90.7861195931436, None, None, 81.8290561271077, None, 104.718074411104, 110.134732099125]"
Cc1cncc(C(=N)N)c1,"[104.286975728015, None, None, None, None, 108.504463716996, None, None, None, None, 90.8407128760058, None, None, 106.648919604008, None, 95.7679135440145, 102.573248649026, None, 109.600094431012]"
NCc1ncccc1O,"[83.3162524569912, 96.5667325009952, None, None, None, None, None, None, None, 100.432187941009, None, 85.9499077300121, None, 107.226227884013, 111.817083728015, 116.851588435003, 92.5481648650109]"
CCC1(CN)OCCO1,"[90.2295191100151, 85.7566349580007, 79.9986123740208, 89.6164428170292, None, None, None, None, None, 99.3007892140123, None, None, 97.391279327018, None, 91.0082577790108, None, 99.5022196030031, None, None, None, None, None]"
O=C(O)C1CC(O)C1,"[None, 112.003453901008, 95.1774275750072, None, None, 98.2503391479892, None, None, 109.372936173015, None, None, None, 94.1200749100016, None, None, None]"
CN1CCC[C@]1(C)C(N)=O,"[77.7690728970497, None, None, None, None, None, None, 101.049029288022, None, None, 89.4131299010431, None, None, 89.6647610100499, None, 95.7823462510494, None, 95.7446957110375, None, 100.61918562293, None, None, 115.399532608995, None]"
C#CCOC/C=C\CO,"[None, 119.362251943977, 73.4957366069952, 71.8384853379703, 96.5730075910151, None, 96.133751290947, 79.3510230859793, 132.066171649006, 82.8267954370142, None, 81.1940170189989, None, 106.387248351027, 105.252084570004, 74.9364972709959, None, 104.113155735026]"
CCOC(=O)COCCO,"[90.5125256689783, None, 100.216952354018, None, 88.4906916710178, 80.5332500419907, 89.5455342999942, 87.69814780395, 97.8914040000394, 101.611904861134, None, None, 96.3546344589957, None, 86.4970955781288, None, 97.5556866850309, None, 90.7472140350278, None, 106.478237156118]"
COC#CC=O,"[51.6458732269797, 118.655049300979, None, 109.674768002002, None, None, None, None, 86.0816846200005]"
C=C1CN1C1CCCCC1,"[None, None, None, 69.957213355976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](CC(=O)OC)NC,"[88.8370766389994, None, None, 92.9616932960013, None, 101.284345163034, None, None, 82.961709872066, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)/N=C/N(C)C,"[None, None, 99.0071150020047, None, None, 94.019673470041, 83.6500872450401, None, 101.754349404024, None, None, None, 94.1476853060389, None, 104.12947096902, 98.5490334320198, 90.8432229120351, None, None, None, None, None]"
CN(C)/C=N/CCCO,"[83.9669792900605, None, 95.1906052640453, None, 83.9130135160184, 80.5796857080161, 90.6719129550396, 98.6268445480017, 90.9480169150202, None, None, None, None, None, None, 85.4158975710406, None, 99.9596736640253, None, 91.6953801340238, None, 105.955522159047]"
COCCOCCOCO,"[83.725388325064, 83.033245898028, 82.7929099509928, 84.5191872099861, 84.914517880058, 83.3237825650079, None, 89.4244250630146, 99.2323907330067, 95.5740132630404, None, None, 91.8478648210312, None, 95.1391495260682, None, 95.1228342920381, None, 92.1961323161507, None, 95.9862866760696, None, 102.906455928076]"
CC(C)=C(N)C=O,"[98.8621604229783, None, None, None, 94.7971571210043, None, 75.5897341400231, None, None, None, None, None, 89.478390837021, None, None]"
N[C@H]1CC(=O)N[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 100.090823045015, None, None, 95.1623673590096, None, 109.958402069999, None, 92.8631743830003, None, None]"
CC1=Cc2cncn2C1=O,"[112.15405606102, None, None, None, None, None, None, None, None, None, None, 81.8027007489959, None, None, None, 116.268005065014, 116.406057044986]"
Cc1ccc2n1C(=O)C=C2,"[113.760479100995, None, None, None, None, None, None, None, None, None, None, 80.8708498840301, None, None, 117.785321827035, 117.394383720023, 118.121039142044, 114.994789304018]"
COC(=O)CC[C@H](O)CO,"[92.6874718629802, 101.323250721007, None, 94.078031806965, 87.0323607549901, None, None, None, 96.4845288219531, 98.1988834099765, None, None, 90.4616974400353, None, 95.1535822328891, None, None, 105.872063462008, 91.4851646190195, None, 103.028192673983]"
CCO[C@H](OC)C(C)=O,"[89.0479196630378, 83.4392442210017, None, None, 82.1214753210472, None, 87.4553018209924, None, 101.488285588018, None, None, 94.9006961060282, None, None, 96.8936646900259, None, None, 94.5103855080506, None, None]"
CCO[C@H](OC)[C@H](C)O,"[85.9499077300121, 85.8946869379732, None, None, 85.1328910120061, None, None, None, 101.40670941801, None, None, 91.9306960090361, None, None, 94.9841548030315, None, None, None, 101.050284306018, None, None, 104.781452820015]"
C=Cc1ccnc(CO)c1,"[None, 114.056663348997, None, None, None, None, None, 87.6636348090371, None, None, 109.086792069024, None, None, 111.916857659049, None, 78.5440465120192, None, 104.049777326043, 111.53470467805]"
C=CCCC[C@H](C)N,"[None, 99.7205927350225, 73.8176487240028, 88.7191049470119, None, None, None, 109.526675878019, None, 104.96719548401, 83.8439875260143, None, 96.1933646460105, None, 97.6341253100112, None, None, 100.748452477031, None, None, 98.9726020070205, None]"
CCc1cn(C)cn1,"[None, None, None, None, 80.7309153770267, None, None, None, None, None, None, None, None, None, 93.5854372420316, None, None, 115.078875510055]"
CCc1cncn1C,"[75.7579065519909, None, None, None, None, None, 79.9239388029596, None, 99.2236056069932, None, None, None, None, 115.213162436002, 115.012987065008, 93.2497199270232, None, None]"
CC(C)c1cncn1C,"[None, None, None, None, None, None, None, 79.8900533169738, None, None, None, None, 86.9219191710193, None, None, None, 114.723077907026, None, 93.2064218060255, None, None]"
CN(C)c1cn(C)cn1,"[70.3650942060519, None, None, None, None, 65.8501669510367, None, None, None, None, None, None, None, None, None, None, 92.833053951005, None, None, 115.295366115008]"
CN(C)c1cncn1C,"[62.8971095970018, None, None, None, None, None, None, 63.025121432964, None, 92.282101049005, None, None, None, None, None, 114.986631687003, 114.638991701024, 93.5258238870038, None, None]"
C=CCCN(C=O)C=O,"[None, 100.616048077973, 73.5070317690023, None, 103.639386439973, None, None, None, 108.680793746015, None, 105.87896606099, 85.1667764979919, None, 97.27519016199, None, 94.267539524986, None]"
CO[C@@]1(C)CCCN1N,"[82.8562883599754, None, None, None, None, None, None, 66.2053370450317, None, 94.1232124550293, None, None, 100.978748280021, None, None, 96.4876663670165, None, 96.0314673240269, None, None, None, 77.8939471879127, None]"
CN(C)n1cnnc1,"[70.6506108009731, None, 66.0246144529886, None, None, None, None, None, 94.2487142549978, None, None, None, None, None, 116.271142610006, None]"
CC1(N)CCNCC1,"[81.9024746799937, 86.9520396030146, None, None, None, None, None, None, 102.185448087006, None, None, 100.778572908991, None, None, None, None, None, None, None, None, None, None]"
CC(C)N1[C@H](C)[C@@H]1CO,"[87.2331636350182, None, 82.8726035940056, None, None, None, None, 94.5894516419936, None, None, None, None, 92.9711059310132, None, None, None, None, 98.3105800120155, None, None, None, 89.5587119889966, None, 104.978490646017]"
COCOCOCCO,"[86.7769645920285, 89.2568801600096, 89.0027390149735, 88.755500469027, 89.9364724070059, 90.0877020760165, 86.0465441160179, 97.5600792479841, 96.1826969930017, None, None, 97.9754902060411, None, 96.1092784400088, None, 96.2228575690074, None, 93.9506474800013, None, 109.713673560011]"
COC(C/C(N)=N/O)OC,"[None, 88.775580757012, None, 104.617045461895, 109.347835813007, None, 67.6837482490444, None, None, None, None, None, 94.7915095400185, 93.7843575949931, None, 90.7553716520072, None, 85.4391154040177, None, None, None]"
CCN[C@@H]1CCCCNC1,"[82.2017964730227, 83.9475265109669, None, None, None, None, None, None, None, None, 100.509999056991, None, None, 89.0761575679665, None, 93.704663952016, None, 94.3472331679631, None, 93.7818475589994, None, 94.1282325270166, None, 87.8349447660326, None, 93.1907340809937, 88.5948581649689, None]"
Cc1nc(N)cc(N)n1,"[100.571494938979, None, None, 108.910462040006, None, None, None, None, None, 93.1135504740103, None, None, 101.048401779023, None, None, None, None]"
C[C@H](O)C(=O)C(C)(C)O,"[None, None, None, None, 80.1611372050028, 66.1589013789706, None, 85.5219465919869, 100.408970107997, None, None, None, 102.91837859901, None, None, None, None, None, None, 103.330652012004]"
Cc1cc(=N)cc(C)n1C,"[102.144032493003, None, None, None, None, None, None, None, 62.2131247870166, None, 88.6199585250482, None, None, 112.640375536041, 92.843094095051, None, None, None, None, 89.2619002320326, None, None]"
CO[C@H]1CC=CC[C@H](O)C1,"[82.5174335000462, None, None, None, None, None, None, None, None, None, 95.0381205770023, None, None, None, 84.468358981043, None, 104.938957579045, 105.747816680001, 85.1692865340212, None, None, 103.435446015025, 97.7219765700391, None]"
C#C[C@]1(C)O[C@@H]1[C@H](C)O,"[None, None, None, None, None, None, None, None, None, 131.830855774029, 99.8046789410242, None, None, None, None, 101.739916697025, None, None, 105.638630114027]"
C#C[C@@H]1O[C@@H]1C(C)(C)O,"[None, None, None, None, None, 81.2642980269998, None, 93.6400305250008, None, 131.755554694041, None, None, None, None, None, None, None, None, 107.300901455039]"
Cc1cc(N=C(N)N)n[nH]1,"[110.659329622978, None, None, 109.103734811981, None, 105.394529113001, None, None, None, None, 89.5662420970132, None, None, 119.763230195035, None, None, None, None, 89.8360709669027]"
C=CCCCn1cccc1,"[None, 101.052166832978, 76.978411556977, 84.1677821700172, 84.0366327889916, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1nccc1NC=O,"[None, 83.9575666549772, None, None, None, None, None, 79.4583271250294, None, None, 100.257740439022, None, None, None, None, 115.334271673017, 119.517874175906, 90.8890310690265, 94.6158070199984]"
Cc1cc2c([nH]1)CCC2=O,"[110.695725144993, None, None, None, None, None, None, None, None, None, None, 87.2645390850103, None, None, 118.375180287008, None, 84.9496583840406, None, 93.2296396390382, None]"
Cc1cn2[nH]cnc2n1,"[108.19384676196, None, None, None, None, None, None, None, None, None, 90.7553716520072, None, None, None, None, 114.945216093]"
CN(C(N)=O)C1CCCC1,"[83.935603839997, 88.5961131830014, 95.7189678420311, None, 81.9012196619969, None, None, None, None, None, 90.1454329040134, None, None, 106.237273700049, None, 87.7740763930436, None, None, None, None, None, None, None, None]"
CCN1N=CC(=O)C1=O,"[84.389292846993, 92.325399169967, None, None, None, None, None, None, None, 101.904951564036, None, None, 88.7962885539954, None, 110.895900515987]"
CCN1N=C(C)C(=O)C1=O,"[82.2017964730227, 92.2745709409883, None, None, 106.853487537991, None, None, None, None, None, 101.874203623007, None, None, 86.4638376009987, None, 82.7816147890213, None, None]"
COC1=NN(C)C(=O)C1=O,"[62.4453031170011, 105.338053303001, None, None, 86.5968695090195, None, None, None, None, None, 98.1982559009781, None, None, 87.0486759890203, None, None]"
CCOC1=NNC(=O)C1=O,"[90.6135546180086, 66.3942172540186, 105.91536158297, None, None, None, None, None, None, None, 101.774429692009, None, None, 95.8727075469996, None, 97.2569924010003]"
CCOCCn1ccnc1,"[88.230902944996, 86.9978477600059, 86.4569350020518, 81.0616126200122, 84.5712704570329, None, None, None, None, None, 101.53409374501, None, None, 94.095602058992, None, 94.8040597199868, None, 94.5900791510634, None, 118.613633707048, 115.222575071049, 116.043984352044]"
COCC[C@H](N)COC,"[87.1277421229633, 84.6497090819775, 85.6669011710133, None, None, None, 86.3433558729819, 86.8026924609993, 94.7017757529954, None, None, 93.0997452760094, None, 97.9554099180205, None, None, 101.532838727013, None, 94.1050146940039, None, 94.7118158970057, None, None]"
CC(C)C(=O)NC[C@H](C)O,"[82.0637444930146, None, 87.4816571990329, None, 97.8738337480481, 100.664993780028, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@H]1[C@@H](C#N)C(=O)N1C,"[87.6241017419586, None, None, None, None, None, None, None, 101.786979872013, None, 97.5901996799081, None, None, None, None, 93.6350104529778, None, None]"
C[C@@H]1C(=O)[C@H]1C(C)(C)C,"[None, None, None, None, None, 85.5759123659933, None, None, None, 97.3580213500306, None, None, None, None, 101.222221772012, None, None, None, None, None, None, None, None]"
CCc1cc(C)n(CC)c1,"[78.1694236390019, 106.352735355971, None, None, 110.089551451025, None, 76.9401335080023, 82.5726542920138, None, None, 99.9722238440293, None, None, 86.980905017013, None, 116.982737815993, 86.3138629500207, None, None, 90.0299712480195, None, 100.481133643029, None, None, 117.721943418017]"
CCN[C@H](C)CC(=O)CC,"[82.0725296189924, 83.8966982819882, None, None, None, 83.9343488220002, None, 83.3331951999841, 84.6076659790124, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)/C(=C/O)CC,"[89.6829587710396, 93.4235399199767, None, None, 105.892771258991, None, 112.795370259006, 103.385872804007, 76.3841605340149, 101.436202341043, None, None, 95.6913574460295, None, 104.911974692042, 81.7192420520283, 86.8077125330223, None, 100.504351476041, None, None]"
CC(=O)CC(C=O)C=O,"[87.1591175730268, None, 84.944638311982, 72.8814052959767, 71.8002072889956, None, None, None, 95.0312179780197, None, None, 90.8865210330328, None, None, None, None]"
C=COCCO[C@H](C)O,"[None, 100.663111252997, 67.4339996669973, 85.8149932950317, 85.9856757430288, None, None, None, 115.831886310045, None, 108.806923055017, 97.7740598170503, None, 93.1756738650318, None, None, 102.050533652025, None, None, 104.657206038043]"
CC[C@H](C)[C@H](OC)C(C)=O,"[88.7529904329976, None, None, None, None, 82.7332965960006, None, 83.7410760499531, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1[nH]cc(N)c1=O,"[83.7806091170316, 65.2383456760119, None, None, None, 113.011860864031, None, None, None, 100.759747639038, None, None, 91.1977654970317, None, 64.3077498290429, 105.769151985982, 86.0804296020393, None]"
CC(=O)NC[C@H](N)CO,"[None, None, 98.9826421509595, 99.2261156429868, None, None, None, 97.287740341994, 97.3059381030194, None, None, 106.35775542803, 90.1291176700189, None, None, 101.906206581998, None, 91.0051202340187, None, 104.517899040003]"
CCNC(=O)NCCCO,"[84.5348749349821, 92.317869061986, 99.9458684660245, None, 98.9349514670086, 96.5046091100094, 88.9437531690154, 92.2814735400422, 100.456033283021, 100.908467272055, None, None, 92.2839835760359, None, 101.458792665021, 102.186703105038, 94.9000685970655, None, 99.9126104890371, None, 93.4869183290307, None, 107.193597415989]"
C[C@H](O)COCOCO,"[None, None, None, 88.3369519660136, 89.9132545739932, None, 90.1077823640014, 99.5367325979874, 102.158465200003, None, None, None, 105.277184930012, 96.6094031129945, None, 96.3213764820083, None, 98.3545056420116, None, 105.947992050995]"
C[C@H](CO)OCOCO,"[None, None, 96.8704468570132, None, 90.2119488579881, None, 89.1740489720047, 99.6421541100065, 98.7812117620044, None, None, None, 94.0058682720046, None, 104.072367650022, 96.242937857028, None, 97.3611588950227, None, 101.851613299028]"
CCNC(=O)C(C)(C)O,"[83.4147713700279, None, 100.045642396987, None, 84.835451746008, 78.590482178009, None, 92.2362928920136, 101.169511016038, None, None, 91.2191008030492, None, 108.638750643014, None, None, None, None, None, None, 103.835796757013]"
CCCn1cnc(C=O)c1,"[91.0044927250203, 84.3384646180143, 87.720738128, None, None, None, 105.477987810004, None, None, None, 100.838186264019, None, None, 97.8048077580083, None, 93.5233138510458, None, 115.563312458045, 91.5058724160386, 119.872416761045]"
CCCn1cncc1C=O,"[90.9498994419798, 84.5235797730106, 93.7222342040073, None, None, None, None, 110.136614625978, None, None, 99.8247592290092, None, None, 97.6975037190296, None, 93.6745435200207, None, 115.779175553999, 114.774533645039, 90.1272351430237]"
Cc1cccc(N(C)C)n1,"[98.7912519060147, None, None, None, None, None, 77.1930196350416, None, None, None, 91.1274844890308, None, None, 113.101594651018, 109.829762725003, None, None, None, None, None, None, None]"
CCc1cccc(OC)n1,"[79.5555910199622, 98.3720758939672, None, None, None, None, 104.628340624009, 77.4189228750063, None, None, 100.635500856995, None, None, 86.5723966580456, None, 113.055158984993, 110.448486598975, 114.027797934998, None, None, None]"
Cc1[nH]nc(N)c1N,"[None, None, None, None, 110.333652452015, None, 108.980115539044, None, None, None, None, 88.7059272580095, 86.0666244040028, None, None, None]"
CCc1[nH]nc(N)c1N,"[None, None, None, None, None, 110.412091076995, None, 108.311818454019, None, 99.8140915760005, None, None, 84.6792020050101, None, 88.636273759007, 85.9499077300121, None, 83.078426546021, None]"
COc1c(N)c(N)nn1C,"[None, None, None, 106.110516882012, None, None, None, None, 69.9829412249824, None, 96.1795594480097, None, None, None, None, None, None, 91.1193268720157, None, None]"
COc1n[nH]c(N)c1N,"[64.967261787983, 107.830519051021, None, None, None, 107.253210771016, None, 111.294996240013, None, 97.4515201910086, None, None, 86.2887625900484, None, None, None, None]"
CCn1nc(N)c(N)c1C,"[81.6514710800211, 76.9928442639763, None, None, 110.090178960023, None, 108.840181032005, None, 106.491414845014, None, 100.946117812032, None, None, 88.869707107024, None, 85.0098992480312, None, 82.5657516930312, None, 87.3197598770136, None, None]"
CCc1c(N)c(N)nn1C,"[None, None, None, None, None, 110.016760406995, None, None, 76.2875241479735, None, 99.5329675440325, None, None, 85.4479005300311, None, 82.2796075890046, None, 84.6515916090085, None, 90.4309494990416, None, None]"
CN1[C@@H](O)CC[C@H]1O,"[None, None, None, None, None, None, None, None, 92.3015538279915, None, None, None, None, 96.2222300600089, None, 96.2090523710065, None, None, None]"
CN1C(=O)CNNC1=O,"[105.717068738971, None, None, None, None, None, None, None, None, 95.9950718020117, None, None, 86.653972828018, None, 80.2182405240013, 84.1746847689998]"
CCCCN1CCCN=N1,"[88.261023377027, 87.1835904240007, 79.9967298469898, 77.8525315939816, None, None, None, None, None, None, 99.3604025690402, None, None, 96.0107595270435, None, 96.889272127037, None, 90.9285641360337, None, 85.7422022510015, None, 96.6828216660232, None, 77.4402581810238, None]"
CCN1CCCN=N1,"[81.5247142619844, 77.7722104419704, None, None, None, None, None, None, 99.8548796610402, None, None, 90.692620752023, None, 86.2693098110261, None, 96.6081480949977, None, 77.9140274760404, None]"
COC(=O)Nn1ccnc1,"[94.3704510009758, 101.18080617801, None, 84.1834698950133, 69.1678070339715, None, None, None, None, None, 98.84961024301, None, None, 90.7183486209937, 119.916969900039, 115.336781709011, 116.244159723002]"
NC#CO,"[114.931410895, None, 106.131224678996, 83.2516190299939, None, None]"
CON[C@@H]1CCCC[C@@H]1O,"[54.7005870390433, 56.0967945640495, None, None, None, None, None, None, None, None, 95.8011715210733, None, None, 82.3567911960594, None, 98.3099525030527, None, 97.4621878440529, None, 98.1806856490581, None, 99.184072540093, None, None, 104.994178371084]"
C#CCOC/C=C/C(C)=O,"[None, 118.138609393999, 73.1160936620263, 68.7705938370113, 97.3442161519941, None, 95.9862866759269, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn(O)c(=O)c(C)n1,"[104.012754294994, None, None, 58.5942803839861, None, None, None, 103.043252890016, None, None, 89.6660160280467, None, None, 114.771396100047, 85.0964954900266, 87.0511860250496, None, None]"
CCCN(CCO)C(C)=O,"[89.711196676004, 80.502502100997, 91.2015305510222, 93.5785346430134, 80.5169348080319, 98.1110321500199, 92.3975627049988, None, None, None, None, None, 97.1396482180112, None, 91.899320559044, None, 93.2691727060454, None, 90.8187500610256, None, 106.156325039039, 97.5161536180237, None, None]"
CCN(CCCO)C(C)=O,"[81.9081222610151, None, None, 85.9348475140145, 91.9212833739885, 100.194989538895, 94.5543111379753, 91.3728405080177, None, 100.39955747302, None, None, 91.1092867280054, None, 96.4518983539998, None, 100.168006652034, None, 93.7184691500168, None, None, 97.4577952810284, None, None]"
Cc1c(N)cccc1CN,"[102.464689592014, None, 105.377586370008, None, None, None, None, 92.3479894939456, 76.4105159120197, None, 88.6670217000007, None, None, 91.5014798529783, None, 111.689699401016, 110.812441818983, 111.563570092049, 79.9352339650381, None, 98.0671065200238, None]"
C[C@@H]1CN(C)CON1C,"[None, None, None, None, None, None, None, None, None, 100.24832780401, None, None, None, 91.5316002850093, None, 91.8434722580066, None, None, 92.7288874570183, None, 94.8762232550187, None, None]"
C[C@H]1CNCON1C,"[None, None, None, None, None, None, 72.2432286429829, None, 96.6200707660032, None, None, None, 91.448141588006, None, 93.9663352049974, 92.4684712219981, None, 91.394803322998, None, None]"
O=C(O)OCCOCCO,"[None, 114.234248396012, 104.07927024904, 93.6212052550483, 86.8993288470406, 86.8591682709993, 89.249977561027, 85.375736995035, 97.3492362239814, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1O[C@@]1(C)C(N)=O,"[None, None, None, None, None, 104.993550862014, None, None, 98.0576938850119, None, None, None, 98.4906750950245, None, None, 116.85472598003, None]"
CCC[C@@]1(C(N)=O)O[C@@H]1C,"[89.9471400600146, 86.2988027339517, None, None, 104.436322869994, None, None, None, None, None, 100.624205695024, None, None, 96.5271994340237, None, 96.7744379800059, None, 116.047121897001, None, None, 98.6105293139002, None, None]"
CC[C@@H]1NC[C@H](N)N1O,"[None, None, None, None, None, None, None, 61.047840573998, None, 100.584672628017, None, None, 98.867180495037, None, None, 94.3698234920131, 91.5999987660149, None, None, 99.3108293580227, None, 68.4850772420188]"
COC(=O)C1=COCCN1,"[74.6974163420288, 101.099857517, None, 110.811814310021, None, None, None, None, None, None, 96.5987354600214, None, None, 111.683424311032, None, None, None, None, 83.1480800450235]"
CC1=CO[C@H](C(C)C)O1,"[113.69584567398, None, None, None, None, 89.605147655022, None, None, None, 83.4850523779931, None, None, 118.479974289993, None, 96.4129927960267, None, None, None, None, None, None]"
CO[C@@H]1OC=C(C)O1,"[None, None, None, None, None, None, None, None, 96.5234343799975, None, None, None, 118.830124312001, 84.6189611410195, None, None]"
C=C1CO[C@H](COC)O1,"[None, None, None, None, None, 85.722749472015, None, None, None, 113.405309007036, None, 84.113188887048, None, None, 95.2257457680279, None, 95.7133202610454, None, None]"
COCCO[C@H](C)C(=O)O,"[89.842973566028, 89.2054244219968, 87.1911205320173, 90.147315430973, None, None, None, None, 111.086035743042, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCOCC(N)=O,"[89.4244250630146, 88.096616019014, 85.9875582699884, 88.2290204180008, None, 87.8663202160248, 107.545002456029, None, 96.1475564890191, None, None, 94.8555154580353, None, 97.8725787300156, None, None, None, 119.38986234005, None]"
C=C/C=C/C=C/N(C)C,"[None, 116.948224821044, None, None, None, None, 62.0631501360029, None, 110.255841336033, None, 93.0206791420307, 108.808805582048, 101.697246085026, 108.895401824044, None, None, None, None, None, None, None]"
CC#CCC=O,"[127.831740916996, None, 116.08351741898, 71.8466429549854, None, 90.7961597370113, None, None, 80.469871633008, None, 89.2104444939841]"
CCO/C(=C/C(C)=O)NC,"[93.884759035025, 62.1466088330062, 108.977605503015, None, 113.203251109047, 86.1532206459982, None, 111.478856377049, 83.3143699300317, 101.713561319056, None, None, 100.015521965027, None, 113.656940116043, 94.7908820310201, None, None, 97.3329209900226, 94.0962295680261, None, None]"
C=CCC(C)(C)[C@@H]1CO1,"[None, 98.8226273559711, 69.0573654500007, 84.1113063600171, None, None, None, None, None, 109.447609744005, None, 104.876834188024, 85.1429311560164, None, None, None, None, None, None, None, None, 102.492299988016, None]"
C=C(C)C(=O)[C@H](C)C=O,"[None, 97.5732569370222, 91.3188747340113, None, None, None, None, None, 108.364529210029, None, 88.2440806340341, None, None, None, 99.7456930950305, None, None, 87.3065821880112]"
Cc1n[nH]c(C)c1C=O,"[108.328761196976, None, None, None, None, None, None, None, None, 91.2027855690191, None, None, None, 89.5888324210275, None, None, 88.2440806340341]"
CCN1O[C@H](C#N)C[C@@H]1C,"[86.1914986949729, 68.5032750029728, None, None, None, None, None, None, None, None, 101.182061196007, None, None, 93.3369436779813, None, None, 99.2650212010313, None, None, 100.36755451403, None, None]"
Cc1cccnc1NO,"[106.13749976898, None, None, None, None, None, 86.3508859809985, 56.511578013001, None, 89.576909750022, None, None, 110.75157344603, 113.517005609004, 107.538727366009, 74.9176720010078, 71.2442343150082]"
CCOc1ocnc1C#N,"[None, 55.269110192999, 112.368036630015, None, None, None, None, None, None, None, 102.06496635906, None, None, None, None, 118.250933505001]"
N[C@@H]1C=CCC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 98.8000370320282, None, None, 107.984886265024, 107.340434522046, 82.9253143500509, None, 96.6294834010508, None, None, 92.2595107250263, None, None]"
COC(C#N)C#N,"[90.7974147550081, 67.0612593209753, None, None, None, None, 98.2057860089947, None, None, 76.7048176329901]"
C#C/C(C)=C/CN(C)C,"[None, 133.087756300995, 90.6982683330087, None, 92.5161619060204, 60.0921443670211, 80.0651283279598, None, 126.555387611008, 88.0439052630044, None, None, 107.125826444017, 70.2527700950145, None, 91.7167154400056, None, None, None, None, None]"
C=C(C(=O)O)N(C)C,"[None, None, None, 109.516635734009, 96.7204722059994, 68.9425313030053, None, 110.673762330012, None, 101.292502780013, 90.49997548901, None, None, None, None, None]"
C=COCC[C@H](C)C(C)=O,"[None, 101.514013457025, 68.7392183870192, 89.4332101889924, None, None, None, 84.8944375920374, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(O)CCCN,"[72.79982912604, 62.4390280270169, 67.5325185799982, 84.361682451027, 81.4619633620001, 86.4669751460265, 94.873713219025, None, None, 70.241474933043, 93.4567978970354, None, 94.8034322110598, None, 89.9935757260401, None, 99.3855029289768, None]"
CO/C=C/C(=O)N=C=O,"[70.7742300739821, 105.815587652043, None, None, None, None, None, None, None, None, None, 110.522532661038, 120.196211405048]"
CN1CNC(N)=C(N)C1=O,"[84.8373342730032, None, None, None, 102.956029139022, None, 110.438446455036, None, None, None, 92.307828918047, None, None, 85.3795020490255, None, 69.4225756880417, 75.5125505330397, None, 79.6101843030384, None]"
CCC(=O)CNC,"[84.5788005650139, 83.4298315859898, None, 77.0323773310191, 77.9466579439937, 83.6977779289554, 100.36127942401, None, None, 89.4614480940281, None, 72.848147319025, None, 94.0736392440118, 91.0653610980093, None, None]"
COC(=O)CC(=O)CN,"[93.6939962989716, 100.966198100017, None, 86.2881350810143, None, None, 79.9245663119937, 81.942635256035, 98.7241084430058, None, None, 91.3772330710067, None, 74.287652965029, None, 98.9129886520283, None]"
C[C@@]12NOC[C@@H]1COC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 101.650810419036, None, None, 80.0701484000185, 93.020051633068, None, None, 95.2677888710288, None]"
CC1=CC(=O)N(C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 87.3605479620176, None, None, 116.704123820018, 91.4883021640116, None, None, None, 100.626715731018, None, None]"
C/C=C/N1CCOC1=O,"[None, None, 109.145777914982, None, None, None, None, None, None, 85.4886886149995, None, None, 107.51237198804, 110.70513778004, None, None, None, None]"
Cc1cnc(NO)nc1,"[None, None, None, None, None, 63.1851362280237, None, None, None, None, None, None, 105.603489610008, 79.891308335042, None, None]"
O=C(O)CCNC1CC1,"[None, 112.134603281998, 94.7224835499788, 78.2152317959933, 79.2405815019728, 93.520176305911, None, None, None, 112.43455258399, 92.7897558300074, None, 91.0528109180053, None, 90.2351666910008, 98.2930097599885, None, None, None, None]"
C[C@H]1[C@H](O)CC(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 99.2192130440399, None, None, None, None, 104.213557175022, 91.8453547850375, None, None, 101.740544206023, None, None]"
CCCCc1nnnn1N,"[88.5954856740386, 88.529597228991, 80.8815175370032, 115.309798822007, None, None, None, None, 81.321401346034, None, 100.055682541033, None, None, 96.2987861580297, None, None, None, 89.1539686840554, None, 88.0188049030678, None]"
C#CCOCC(C)=O,"[None, 117.71441331, 70.5125588210007, 78.2403321560013, 79.156495295971, 83.0884666900313, None, 132.01408840203, 81.6207231390273, None, 82.044291714028, None, 93.8389508780336, None, None]"
Cc1cc(N)nc(CN)c1,"[102.764011385043, None, None, None, None, None, 91.7794663400255, 77.9077523860205, None, None, 91.25047625297, None, None, 112.614647667035, 96.598107951023, None, 75.4416420160047, None, 100.248955313008, None, 113.084024399027]"
CCC(=O)C1(C=O)CC1,"[85.3161236400428, 83.012538101009, None, 89.3252786409796, None, None, None, None, None, 100.398302455024, None, None, 90.1266076339896, None, 87.0386358450099, None, None, None, None]"
CO[C@@H]1N=C(N)N[C@H]1OC,"[86.0496816610456, None, None, None, 112.765249827011, None, None, None, None, None, 95.596603587019, None, None, None, 100.582162592023, None, 94.6528300510119, None, 95.2458260560129, None, None]"
C[C@H](CO)NC(=O)O,"[None, None, 97.3548838050028, None, 105.197491286999, None, 112.522403843982, None, None, None, None, 94.064854118034, None, 110.280941696006, 109.686063163974, 113.717808488996]"
CCN1C[C@H](C)N=C1C,"[79.7049381620131, None, None, None, None, None, None, 104.198496959024, None, 99.5574403950064, None, None, 88.5785429310101, None, 88.7900134640112, None, None, 101.095464954011, None, None, 93.7642773070081, None, None]"
CO[C@H](C)[C@H](O)CO,"[84.3761151580263, None, None, None, None, None, None, 95.0180402890173, None, None, None, 101.647672874008, None, None, None, 107.558807653994, 94.0002206910188, None, 107.358004774002]"
Cc1cn(CO)nc1C,"[110.451624143967, None, None, 95.294771758032, 92.3793649440091, None, None, 108.995175755006, None, 90.3079577350311, None, None, 117.908941100008, None, None, 104.824123432014, 91.1965104790349, None, None]"
CC1(CNC=O)COC1,"[None, 82.7012936370101, None, 98.5264431079342, None, None, None, None, None, 99.3497349160314, None, None, 92.9754984940021, None, 108.068344962027, 93.8433434410225, None, None, None, None]"
CCC/C=C/[C@@H](O)CC,"[89.7231193470095, 74.1979191779702, 99.9590461549912, None, None, None, None, 90.9442518609941, 100.083292936999, None, None, 97.1082727680191, None, 84.0818134370202, None, 105.902183894003, 108.572234689004, None, 104.354746700022, 98.2227287520233, None, 99.7413005320059, None, None]"
CCCn1ncnc1CO,"[91.0772837689792, 84.2474758129943, 96.5955979149937, None, None, None, None, 106.921258509998, 85.6913740219872, None, 100.828146120008, None, None, 98.1900982840343, None, 92.4094853760044, None, 116.332010982995, 81.3038310939713, None, 104.524174129987]"
Cn1nncc1C=O,"[106.239156227008, None, None, None, None, None, None, None, 94.4758725130307, None, None, 117.556281042007, None]"
CC(=O)c1nccn1N,"[None, None, 106.844074903015, None, None, None, None, 72.0499558710428, None, 94.3453506410392, None, None, 115.458518455024, 119.879946869026, 86.8485006180263, None]"
CC(=O)c1cn(N)cn1,"[None, None, 104.645910876, None, None, 67.6404501280468, None, None, None, 94.3798636360234, None, None, 120.341793493037, 87.4465166950502, None, 116.353346289048]"
NCCNCCCON,"[87.7646637580317, 75.1824807990169, None, 82.4804104690327, 83.0928592530202, None, 57.5877559479948, 55.5891397830114, 99.6045035700303, None, None, None, 90.8143574980367, None, 93.7134490780295, 91.8855153610075, None, 98.1624878880327, None, 94.9458767540211, None, 82.7427092310125, None]"
Cc1cc(C#N)c(C=O)[nH]1,"[112.564446947054, None, None, None, None, None, 110.416483639984, None, None, None, 88.1876048240697, None, None, 119.556779734021, None, None]"
CC[C@@H]1C[C@H](CN)CO1,"[90.5439011190418, None, None, None, None, 86.5567089330139, None, None, None, 100.284095817027, None, None, 97.1942415010161, None, None, 96.0408799590388, None, None, 90.2853674110168, None, 98.3344253540266, None, 91.6006262750134, None]"
CC1(C)C[C@H](CN)CO1,"[84.0805584189877, None, None, None, None, 86.3791238860342, None, None, None, None, None, None, None, None, None, 96.4117377780299, None, None, 90.0632292250426, None, 98.3739584210338, None, 91.3809981250328, None]"
CC[C@@H]1CCCCC(=O)C1,"[89.2474675250333, None, None, None, None, None, None, None, None, None, 99.1125365139882, None, None, 95.38827059901, None, None, 96.4280530119887, None, 96.4098552509989, None, 94.9283065020298, None, 89.1489486119967, None, 88.5603451699847, None]"
CO/N=C1/CNC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 96.4832738040276, None, None, 75.6455824410248, None, 92.7194748220421, 90.1228425800347, None, None, 97.8964240720267, None]"
CO/C(C=O)=C\C(C)=O,"[64.6183667840078, None, 87.8186295320025, None, None, None, 86.032738918017, None, 98.1913533019955, None, None, 90.7716868860017, 111.723584887002, 94.6773029020215, None, None]"
COC(C)(C)C(=O)CC=O,"[85.4453904939661, 74.891316623003, 71.6929032500168, None, None, None, 75.287274802002, 75.7974396189981, None, 95.9473811180251, None, None, None, None, None, None, None, None, 88.1148137800038, None, 88.3407170200041]"
CCCC1(C)NCCN1,"[87.8600451260049, 87.4979724329917, 80.2320457220021, 80.2571460820101, None, None, None, None, None, 99.9540260830039, None, None, 95.7741886340344, None, 97.4985833660324, None, 99.4187609060355, None, None, None, None, None, None, None, None]"
CCC(CC)=NCCCN,"[79.2311688669965, 84.8285491469897, None, None, None, 72.411401055022, 75.4855676458938, 81.798308186007, 85.725887017007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCOCCOCOCO,"[99.2518435121002, None, None, 83.7586463021227, 85.4077399541682, 88.3796225781556, None, 89.0403895551281, 99.4269185231576, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCOCOCO,"[None, 86.0509366790068, 87.7577611590135, 90.2420692899834, None, 89.8542687279994, 99.5053571479952, None, None, None, None, None, None, None, None, None, 105.599724556053]"
OCCOCOCOCO,"[95.5614630830007, 84.1175814499299, 85.1705415519824, 88.1700345719713, 87.1635101360157, 87.4276914249908, None, 89.9458850419822, 97.7433118759852, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC(C)(C)OCC,"[88.0702606410092, 87.3090922239692, 82.8537783239818, 84.5675054030067, None, 84.5122846110035, 84.8486294349747, 86.032738918017, None, None, None, 95.9749915139911, None, 96.3088263020043, None, None, None, None, None, None, None, 92.4226630650068, None, 101.253597222004, None, None]"
CC1(C)C=CC(=O)NCC1,"[69.0259900000086, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.029697038022, 107.888249879018, 107.556297618, 88.8941799580335, None, 97.6240851660009, None]"
CO/N=C/C=C/C(C)=O,"[63.9883477480289, 57.0198603030375, None, 113.951869346011, None, 96.5711250640198, 85.1630114440014, None, 96.8855070730108, None, None, 106.07914143202, 108.758604861997, 111.283073569044, 94.7463288920256, None, None]"
COCOc1ccco1,"[82.3047079490126, 87.6642623180355, 49.5888987250009, 104.918249782026, None, None, None, None, None, 97.0135189090443, None, None, 94.0554414830221, None, 119.562427315043, 118.023147738041, 118.207635384003]"
C=C(C(=O)OC)[C@H](C)CO,"[None, 101.34646855402, None, 101.123075350013, 92.4408608260322, None, None, None, 96.2366627670082, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1[C@H]2CC[C@H](C2)[C@@H]1CO,"[76.2806215490623, None, None, None, None, None, None, None, 95.454159044022, None, None, 88.1173238160688, None, None, None, 94.9590544430592, None, 95.8589023490702, None, None, 102.300282234037, None, None, 89.3265336590477, None, 102.728243372062]"
C=CCNC(=O)CN,"[None, 92.2795910129043, 86.0942347999688, None, None, 83.1380399009775, 86.2090689469999, 109.379211262999, None, 107.503586861991, 77.6586313130075, None, 108.688323853996, 85.4196626249954, None, 98.7165783349892, None]"
CCOC(=O)C[C@H](C)CN,"[90.1052723279721, 95.9153781589989, 101.184571232036, None, 94.8166098999908, None, None, None, 88.661374119015, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1CC[C@H](CO)O1,"[86.1902436769761, 88.5929756380093, None, None, None, None, None, 100.363161951005, None, None, 96.151949052008, None, None, 95.8570198220393, None, None, 100.186204413024, None, 99.6754120870296, None, None, 93.5440216480292, None, 107.945353198052]"
O=C(O)C1OCCCO1,"[None, None, None, None, None, None, None, None, None, None, 86.6251074140196, None, None, None, None, None, None]"
CNC1(CC#N)CCCC1,"[82.6768207860362, 80.4573214529327, 74.2318046640273, None, None, None, None, None, None, None, 90.0977422200268, None, None, 95.0701235360285, 91.567368298026, None, None, None, None, None, None, None, None, None]"
CCCCNCC(=O)OC,"[89.2041694040713, 87.7608987040056, 81.3050861120038, 85.3129860949794, 79.7927894220054, 86.7506092140594, None, 100.652443600024, None, 100.194989539002, None, None, 97.0718772460396, None, 97.6178100760524, None, 90.9404868070392, None, 97.1365106730548, 78.7981876570553, None, 98.3714483850402, None, None]"
CCCC1=CC[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 100.144161310023, None, None, 96.7562402190161, None, 84.8097238770373, None, 112.930912203021, 85.1241058860282, None, None, 104.227362373023, 86.3370807830334, None]"
CCC1=C(C)C[C@H](O)C1,"[74.6955338149979, None, None, 105.217571574984, None, None, None, None, None, 100.048779942014, None, None, 83.4643445810097, None, 86.1682808620315, None, None, 85.3970723010168, None, None, 104.083662812029, 85.0494323150028, None]"
CC(C)N1C[C@H](C)OC1=O,"[83.6739325870156, None, 92.4126229210321, None, None, None, None, None, None, None, None, None, None, 93.5277064140347, None, None, None, 90.9969626170393, None, None, 101.746191787045, None, None]"
C[C@H](C=O)c1cccnc1,"[None, None, None, None, None, None, None, None, None, None, 100.046269906056, None, None, None, 88.5183020670551, 110.518140098049, 112.183548984053, 106.467569503003, 105.373193807019]"
CC1(C)CN[C@@H]1C(=O)O,"[92.396307687002, None, None, None, None, None, None, 112.595194888012, None, None, None, None, None, None, None, 96.1042583680214, None, 95.9768740410577, None, None]"
COc1ccc(C)[nH]c1=O,"[59.672968355045, 102.442726777034, None, None, None, 106.654567185065, None, None, None, None, 96.7116870800216, None, None, None, 114.542982824017, 85.7120818190419, None, None, None]"
CCCCC1=NOC(=O)C1,"[89.0805501310267, 88.4473935499845, 77.1698018019932, 105.710166139989, None, None, None, None, None, None, 100.281585780997, None, None, 96.696626864024, None, 97.4163796869903, None, 85.7742052100277, None, 83.0746614920305, None]"
CC[C@@H]1C[C@@]1(N)C(N)=O,"[85.9624579099805, None, None, None, None, None, 102.414488871998, None, None, 99.2587461110115, None, None, 94.3359380060273, None, None, 107.610890901005, None, 98.2095510629852, None, 113.388993773006, None]"
C=C[C@@](N)(O)C=O,"[None, None, None, None, None, None, 110.196855490039, None, 109.511615662022, 102.691220341013, None, 111.064700437024, 92.2764534680192]"
C=CCCOCCC=O,"[None, 100.370064550024, 73.0269873840016, 86.9413719500058, 84.6729269149903, 78.5584792189828, 83.8540276699889, None, 109.504713063003, None, 106.299397091035, 85.6436833380006, None, 94.4739899860354, None, 93.104137839034, None, 88.9362230610344, None, 88.2152152200356]"
COCCNCC(=O)O,"[86.6062821440314, 87.315367313989, 82.5870869989774, 85.5878350369632, 80.682597184006, 86.3044503150088, None, 111.748685246974, 95.9887967119919, None, None, 95.2257457679923, None, 92.8129736630201, None, 95.649941852027, 76.9445260709912, None, None]"
NCC1(C(=O)O)CCC1,"[88.97638363704, 76.6150838459313, 95.8563923130408, None, 111.317586564028, None, None, None, None, 100.363789460039, None, 91.8321770960351, None, None, None, None, 98.3909011640267, None, None, None]"
C=C=CC(=O)N(C)CC,"[None, None, None, None, 91.2084331500048, 88.7799733199652, 88.7209874739714, 81.9595779989922, 89.4664681660155, None, None, 90.5395085560172, None, None, 90.9611946040226, None, 100.311706213028, None, None]"
OC/C=C/CN1CCCC1,"[81.1237360110337, 97.5061134740134, None, None, 64.4489393539718, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)C1(NO)CCC1,"[None, 110.18179527397, None, 64.9961272019101, None, None, None, None, None, None, 83.4863073959899, None, None, None, 99.1100264779946, None, None, None]"
O=CCCCC1CC1,"[None, 84.0742833289679, 81.9871883949939, None, 96.765025344994, None, None, None, 88.1461892299959, 88.1781921890221, None, 97.0731322640008, None, 95.8036815569956, None, 104.151433784, None, None, None, None]"
CC(=O)[C@@](C)(O)[C@@H](C)O,"[90.7447039990698, None, None, None, None, None, None, None, 95.6687671220509, None, None, 103.107886317031, None, None, 105.727736392016, None, 103.360144935036, None, None, 107.735765192047]"
CCN(OC)OC,"[89.757004832924, 63.3545636579883, 44.4213621099926, 52.7678593190005, None, None, 101.156333327036, None, None, 96.8409539340163, None, 95.2778290150034, None, None, None, None, None]"
CC12C3[C@H]1C[C@@H]1C2C31C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6115349860326, None, None, None, None, None, None]"
CCc1ncc(C=O)cn1,"[80.2941691130236, 101.397924291997, None, None, None, 100.12345351304, None, None, None, None, 100.949255357024, None, None, None, None, 105.009866096045, 90.0519340629997, None]"
C[C@@]1(O)CCN[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 111.706014635046, None, 101.662733090006, None, None, 108.730366956997, 97.9867853680126, None, 90.6737954819992, None, 94.5536836289769, None, None]"
CCO[C@H](C=O)CO,"[88.0570829521138, 86.6269899410862, None, None, None, None, 96.4437407370917, 101.569861758133, None, None, 93.9588050971234, None, None, 87.6592422461195, 92.8223862981033, None, 105.307305362114]"
CN(C)CCN(C)CC=O,"[79.3503955770165, None, 77.536267058031, 71.9188064900172, 77.6435710969741, 79.6214794649742, 71.8102474330059, 75.2602919149988, None, 91.8378246770209, None, None, None, None, None, 88.7015346949849, None, 86.0452890979853, None, 92.2563731799986, None, None, 73.5992755920191, None, 86.2856250449849]"
NC[C@@H]1CC=CC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 98.3620357500283, None, 89.3874020320011, None, None, 83.8483800890032, None, 107.818596380016, 107.931548000016, 83.8860306290152, None, None, 99.3120843760195, None]"
CN(C)C/C=C/C(N)=O,"[81.9250650039367, None, 64.490982456937, 92.8970598689504, None, 99.7017674649274, 103.155577000946, None, 92.0423926109324, None, None, None, None, None, 74.8693538079514, None, 109.82035008992, 109.947734416919, 113.843937797963, None]"
N[C@H](CCO)c1ccco1,"[None, None, 89.8931742860082, 98.2013934460058, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1(O)CCOCC1,"[86.3377082920318, 89.379244414986, 84.3648199960191, 99.9326907769864, None, None, None, None, None, None, 95.8620398940266, None, None, 95.8162317369996, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)[C@H](C)CN,"[None, None, None, None, None, None, 99.8912751830196, None, None, None, 98.6814378310066, None, None, 99.2913765790004, None, None, 89.7965379000025, None, 97.6190650940136, None]"
COCN1CCC=CC1=O,"[82.7991850409769, 79.7287835039886, 92.8242688249915, None, None, None, None, None, None, None, 93.649443159977, None, None, 90.9963351080409, None, 87.9366012240257, None, 78.8998441150126, None, 105.826882814015, 110.976221667998]"
CC(C)[C@H](CCO)[C@H](C)O,"[85.5470469520305, None, None, None, 85.9775181260138, 97.9823928050237, None, None, None, None, None, None, 94.3585283300416, None, None, None, None, 95.9913067480569, None, 92.3097114450422, None, 103.317474323037, None, 99.9006878180315, None, None, 103.941218269032]"
CC(=O)[C@](C)(N)C(C)C,"[83.2898970790221, None, None, None, None, None, 86.8510106540199, None, 94.5637237730229, None, None, 99.2694137640202, None, None, 99.9452409569904, None, 95.1040090220143, None, None, None, None, None, None]"
C[C@@H]1C[C@H]2CO[C@@](C)(C1)O2,"[None, None, None, None, None, None, None, None, None, None, None, 100.675661433001, None, None, None, 99.1093989689962, None, None, 94.6264746730428, None, None, None, None, 99.6377615469106, None]"
C[C@@H]1CN(C)C(=O)[C@@H]1C,"[None, None, None, 96.0069944730173, None, None, None, None, None, 100.356259352023, None, None, None, 91.7029102420048, None, 91.9451287159996, None, None, None, 100.053800014002, None, None]"
C[C@@H]1CC(=O)N(C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 100.063840158012, None, None, None, 94.6227096190167, None, 91.6207065629983, None, None, None, 99.9640662270142, None, None]"
CC(C)NC(=O)C(C)(C)N,"[82.5726542920495, None, 98.9374615030379, 99.3842479110513, None, 81.963343053054, 75.1805982720217, None, 83.0269708080439, None, None, None, 92.2262527480389, None, None, None, 109.556796310086, None, None, None, None, None, None, 99.1238316760311, None]"
COCOCCC(=O)O,"[84.2581434659674, None, 92.6623715030079, 85.1379110840291, 83.1054094329885, 95.2320208580121, None, 112.118288047968, 95.996954329007, None, None, 95.9291833569997, None, 94.762016616986, None, 93.4699755859664, None, 115.425260477965]"
CC(C)NCCNCCN,"[81.7311647229982, None, 80.3770003009928, 82.4051093890088, 73.7950583999885, 82.0800597269734, 82.6818408579878, 75.2000510510082, 87.7678013030238, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO/C(N)=C/C(=O)O,"[92.2262527480033, None, 105.876456024997, 117.318455131037, None, None, None, None, 101.749329332037, None, None, 97.5939647340413, None, 97.2199693700224, None, None, None]"
NOCCC1OCCO1,"[55.5778446210399, 56.5981742549964, None, 86.7430791060428, None, None, None, None, None, 81.8064658030221, None, 93.8270282070281, None, 100.369437041025, None, 92.1904847350222, None, None, None, None]"
C[C@H](O)[C@H](C)OO,"[None, None, None, None, None, 43.4870012089974, 101.168255998006, None, None, None, 103.300531580008, None, 101.359018734024, None, None, None]"
CC(C)=CCNN,"[None, None, None, 91.7581310340081, 51.8855816650165, 67.7734820360319, 87.8035693160405, None, None, None, None, None, 107.415735602034, 77.2250225940321, None, 78.4254473110333, 79.9007209700182, None]"
CN(C#N)c1ccccn1,"[78.8327006520038, None, None, 94.8166099000265, None, None, None, None, None, None, None, None, None, 113.384601210053, 110.93543358303, 113.616152031039, 106.832779741044]"
CC1(C)CC[C@H](N)C1,"[83.8402224720238, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.3198721180043, None, 95.7654035080209, None, None, 98.1342499830326, None, 96.4926864390038, None]"
O=C1CN=NCC1=O,"[None, None, None, None, None, None, None, None, 79.632774627017, None, None, None]"
CCc1ccc(N)cc1O,"[77.2168649770171, 102.053043687983, None, None, None, 105.527561021022, None, None, 112.672378494996, None, 98.5164029639952, None, None, 86.2693098110261, None, 110.645524425012, 112.609627595012, 91.1827052809984, None, 112.521776335019, 85.5188090469948]"
CC(C)(C)NCC(N)=O,"[None, None, None, 80.3870404450388, None, 80.7648008630125, 104.559942143039, None, 99.9816364790055, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](C#N)CCCCC#N,"[None, None, None, None, 90.6581077570031, 89.9088620110399, 82.4276997130231, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CC#N)CCCC#N,"[None, None, None, None, None, 89.795282882077, 81.8321936720642, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C1=C(C)CCCN1,"[None, None, 95.1510721969668, None, 96.9476304639966, None, None, None, None, None, 95.0073726359729, None, None, 75.7039407780202, None, None, 72.3668479159918, None, 98.5816639000445, None, 87.1622551180189, None, 82.2024239820211]"
CC(CN)(CO)CO,"[90.0657392609649, 85.6907465130244, 91.0873239130252, 89.2305247820048, None, None, None, 104.065465051003, None, None, 91.2586338700207, None, None, None, None, None, None, None, None, None]"
CN(C)C[C@](C)(CN)CO,"[77.1748218739805, None, 76.5680206710144, None, None, None, 85.4290752600073, None, 97.6121624949953, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CN)CCCO,"[None, None, 86.8290478390041, None, 87.5544482429918, 85.2659229199912, 94.4143766309719, 99.9439859389935, None, None, None, 88.5590901519878, None, 95.4924370929967, None, 91.5755259150054, None, 92.2896311569859, None, 88.5791704400085, None, 102.311577396008]"
CC(C)[C@H](N)C=O,"[88.4317058250241, None, None, None, None, None, None, None, None, 95.8582748400361, None, None, None, None, 100.841951318045, None, 88.5176745580211]"
C[C@@H]1[C@@H]2COC(=O)[C@@H]21,"[None, None, None, None, None, None, None, None, None, 97.7859824880202, None, None, None, None, 94.3974338880147, None, None]"
C=C1C23CC12C3,"[None, None, None, None, None, None, None, None, 108.678283709985, None, None, None, None, None]"
COCCNC(=O)NN,"[86.0396415170353, None, None, None, 100.614165550978, None, 82.9159017150033, 78.6130725020233, None, None, None, 95.7967789580487, None, None, None, 103.985143899028, 77.2200025220091, 82.8035776040015, None]"
CC[C@@H]1CC(=O)C[C@H]1C,"[88.9230453719963, None, None, None, None, None, None, None, None, 99.9389658670419, None, None, 96.8572691680464, None, None, 90.7221136750199, None, 90.5407635740497, None, None, None, None, None]"
CC(C)CN(C)C(=O)CN,"[88.494456725044, None, 79.5135479170327, None, 90.2201064749675, None, None, 78.4781580670429, 85.1297534670497, None, None, None, 94.9559168980315, None, None, None, 92.586442914057, None, 91.0176704140584, None, None, 79.0178158070358, None, 101.124330368045, None]"
CCCN(CC)C(=O)CN,"[89.7557498149271, 79.9860621939811, None, 90.2495993979644, 81.5598547660027, None, None, 78.6557431140225, 84.7770934090126, 99.6622343980272, None, None, 97.2017716090327, None, 91.4820270739918, None, 90.8501255110177, None, 100.493056313998, None, None, 79.1997934169687, None, 100.748452476996, None]"
OCCC#CC1(O)CC1,"[None, None, 123.009334252008, None, 129.89436299996, None, None, None, None, None, 94.4332019010314, None, 89.1100430540236, None, None, None, None, None, None]"
CC[C@]1(C)CNC(=O)C1,"[None, None, None, None, None, None, None, None, None, 99.5015920940404, None, None, 97.6648732510406, None, 100.402067509014, None, None, 92.1289888530348, None, 108.282325531022, 95.0569458470261, None]"
COCCNCC1CC1,"[85.2502351949952, 86.788259754, 79.5769263259796, 85.5803049290179, None, 89.9603177489814, None, None, None, 95.4209010669989, None, None, 95.0130202169943, None, 90.4535398230202, None, 95.6907299370311, 89.5474168270251, None, 105.597842029023, None, None, None, None]"
C#CC(C)(C)CCC#N,"[None, 120.808660189035, 77.1352888070447, None, 76.1977903610574, 84.2462207949975, None, None, 131.663938380023, None, None, None, None, None, None, 99.5662255210199, None, 91.0590860080252, None]"
OCCCC1=NCCC1,"[97.9315645759737, 88.5716403319918, 81.5027514469685, 100.371319567985, None, None, None, None, None, 102.504222658986, 89.2405649260151, None, 95.9379684830132, None, 86.2755849010103, None, 85.5401443530123, None, 96.2692932349971, None, 86.9714923820011, None]"
C[C@H](O)CCC1=NCCC1,"[None, None, None, 81.5604822749654, 99.873704930957, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)O[C@@H]1CCC=O,"[93.6908587540152, None, None, None, None, 79.9766495590049, 84.8643171600421, None, None, None, None, None, None, None, None, None, 97.8845014010211, None, 89.465840657017, None, 89.2317798000373]"
CCNCCN(C)CC,"[82.3210231830071, 82.9704949979725, 81.3301864720118, 71.8773908960148, 77.2789883680029, 76.5385277479819, 76.5793158329859, 81.2473552840069, 100.306686141005, None, None, 90.2646596140334, None, 93.5007235270315, 86.2686823020277, None, 90.0726418600188, None, 91.6508269950293, None, None, 90.6970133150119, None, 99.3597750600061, None, None]"
COC(OC)[C@H](N)CO,"[None, 88.1769371709896, None, None, None, None, None, 98.4542795730094, None, None, None, 93.993945600999, None, None, None, None, 101.520288547009, None, 91.5322277940077, None, 105.605372137003]"
CCCNCC(=O)OC,"[89.523571485014, 81.0942430879655, 85.467353308982, 80.5596054199955, 86.7368040159873, None, 100.618558113931, None, 100.136631202042, None, None, 97.3718265479957, None, 90.966842185044, None, 97.1296080740366, 78.8019527110101, None, 98.301794886002, None, None]"
COCOC(CN)CN,"[83.9977272310185, 88.0803007849839, 88.662001627942, 87.782234010023, 79.1778306019885, None, None, None, 95.0989889500269, None, None, 95.5777783170309, None, 96.6420335810191, None, None, None, None, None, None, None, None]"
CCOC(CN)CN,"[86.3822614309907, 85.1284984489458, 87.971741728044, 78.4712554680246, None, None, None, 101.068482067044, None, None, 92.7822257220264, None, 96.7104320620248, None, None, None, None, None, None, None, None]"
COCCOC(CN)CN,"[83.6764426230449, 85.2941608250269, 81.613193030975, 85.0142918109488, 87.4847947440249, 78.8540359580213, None, None, None, 95.5633456100317, None, None, 94.5831765520451, None, 91.8415897310114, None, 96.3834998730655, None, None, None, None, None, None, None, None]"
C#C/C=N/C#C,"[None, None, None, 111.913720114003, None, None, 95.0400031039975, None]"
CCCC(CCC)NN,"[None, None, 79.635284662975, None, None, None, 65.183124883973, 65.7378428399993, None, None, None, None, None, None, None, 89.1018854370085, None, None, None, None, None, None, None, 76.4199285469959, 78.2666875340061, None]"
COCC(C)COC,"[None, None, 85.4755109259971, 90.0933496568952, None, None, None, None, None, None, None, None, 97.1547084340089, 100.882111894015, None, None, None, None, None, None, None]"
CCCOCC(C)(C)O,"[90.2878774469034, 85.9768906169797, 85.89594195597, 89.1878541699698, 83.6846002399887, None, None, 99.1545796169891, 99.944613447992, None, None, 98.023180889992, None, 94.1677655940238, None, 95.8789826370195, None, None, None, None, None, None, None, 105.372566297985]"
C=C(C)/C=C/C=C/C,"[None, 85.6769413149879, 113.431664385005, None, 116.207764200987, None, 102.513007784999, 111.022029825025, None, 91.0201804500164, None, None, 108.48501093801, 107.123943917022, 95.7321455309978, None, 79.2110885790116, None, None]"
C[C@H]1C[C@@H]2[C@@H](C)C[C@H]1N2C,"[None, None, None, None, None, None, None, None, 77.7025569430036, None, None, 97.6096524590373, None, None, None, 97.660480688016, None, None, None, None, None, None, None, None, None, 89.0334869560385, None, None]"
CN1CCCC(N)=N1,"[71.8805284409712, None, None, None, None, 102.700632976025, None, None, 91.9476387519933, None, None, 89.3020608080025, None, 98.0388686150238, None, 83.2095759270109, None, 81.2297850320156, None]"
CN1CCCCC(N)=N1,"[73.5867254120151, None, None, None, None, None, 101.686578432017, None, None, 92.8512517120304, None, None, 93.6381479980056, None, 97.9704701340181, None, 97.7131914440256, None, 89.328416186043, None, 83.6758151140465, None]"
N[C@H](CC=O)CC(=O)O,"[None, None, 82.9610823630319, None, None, 93.8163605540193, None, None, 97.2902503780233, None, None, 89.257507669008, None, 88.0332376100314, 93.1813214460175, None, None]"
COc1cccnc1NN,"[57.5256325570447, None, None, None, None, None, None, 88.129246487003, 63.7034586620348, None, 96.9909285849943, None, None, 110.564575764038, 113.047628877012, 107.26576095102, 77.2036872880146, 85.7491048500554, None]"
COc1nccnc1NN,"[63.9946228380131, 104.859891444995, None, None, None, None, None, 89.2292697640079, 64.295827157966, None, 97.8361832080004, None, None, 109.729361285043, 108.719699303988, 75.8357176679015, 84.7890160800182, None]"
CCC(CC)=C(C)O,"[73.3363493210409, 98.8031745769846, None, None, None, None, 108.120428209003, 99.9584186460285, None, None, 84.2135903270442, None, None, None, None, None, None, 86.7612768670325, None, None, 74.769579877025]"
COCCOCC(C)(C)O,"[84.6628867710513, 85.3274188019073, 82.8518957969865, 85.4522930929844, 87.6379069400307, 83.7668039189951, 85.8206408759818, None, 98.8985559450291, 95.6442942710413, None, None, 94.6509475240167, None, 94.8316701160241, None, 96.0998658050325, None, None, None, None, None, None, None, 107.507979425015]"
CC(=O)[C@@H]1CC[C@@H](O)C1,"[None, None, None, None, None, None, None, None, None, 95.1046365310127, None, None, None, 96.5108842000292, None, 96.2165824790232, None, None, None, 97.3404510980036, None]"
COC(=O)[C@@H](N)CNC=O,"[None, 103.075255848935, None, None, None, None, None, 101.231634406953, None, 98.6958705378631, None, None, None, 101.297522851858, None, 91.2015305508795, None, 110.899038061014, 94.1495678329985]"
CCc1cc(OC)ccn1,"[80.5094047000509, 97.6692658139938, None, None, 103.097218664022, 76.3151345440108, None, None, None, None, 100.249582822042, None, None, None, None, 111.58929796102, 97.3492362240528, None, None, 114.726842961052, 105.21066897593]"
CCNC1CCOCC1,"[82.1942663650061, 82.6172074309727, None, None, None, None, None, None, None, 100.316726285016, None, None, 89.3535165460153, None, 93.9751203310109, 90.8049448630248, None, None, None, None, None, None, None, None]"
CC[C@H](CO)N(C)N,"[88.443628495994, None, None, 97.066857173981, None, 60.3594632009882, 60.9882272190059, 99.9603011730237, None, None, 95.7691685620114, None, None, 88.4932017070115, None, 96.5962254240278, 89.2016593680063, None, None, 73.6080607179969, None]"
CC[C@@H]1COCCN1N,"[88.9901888350408, None, None, None, None, None, None, 64.4056412330455, None, 98.9016934900569, None, None, 98.9594243180538, None, None, 97.6862085570581, None, 95.4428638820505, None, 92.7069246420025, None, 80.3437423240411, None]"
CC[C@H]1CCCC(=O)OC1,"[88.4850440900321, None, None, None, None, None, None, None, None, None, 99.6346240020612, None, None, 96.6363860000334, None, None, 97.1358831640207, None, 96.8076959570289, None, 94.3284078980106, None, 94.5336033410276, None]"
CN(C)C1=NC=CC=CN1,"[None, None, 93.7937702299693, None, None, None, None, None, None, None, 89.3648117080224, None, None, None, None, None, 103.547770126026, 108.181924091026, 108.058304817981, 102.873197951017, 69.8881873660433]"
CC1=NON/C1=C(/C)N=O,"[None, None, None, None, None, None, None, 58.8553241279691, None, None, 90.4842877639783, None, None, None, 86.7870047360032, None, None]"
C[C@@H]1CCC[C@@H]1CN,"[None, None, None, None, None, None, None, None, 100.105255752014, None, None, None, 95.755990873009, None, 94.6045118580269, None, 95.2263732770264, None, None, 90.5206832860291, None, 98.9820146420324, None]"
CC1(C)CCC[C@@H]1CN,"[84.2286505430062, None, None, None, None, None, None, 85.5307317180004, None, None, None, None, None, None, None, 95.5049872730007, None, 94.6283572000024, None, 95.1303644000191, None, None, 89.7714375399946, None, 98.2308863690027, None]"
C[C@@H]1CC=C(CO)C(=O)C1,"[None, None, None, None, 101.239792024004, 83.907365934997, None, None, None, None, 100.697624248017, None, None, None, 82.1089251410432, None, 106.674019964016, 75.6160895179923, None, 102.432686633024, 91.3446026030177, None]"
NC(N)=C1N=CC=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, 113.572226401043, None]"
C=CCC(O)(CO)CO,"[None, 101.392276710975, None, 100.626088221984, 84.6697893699982, None, None, None, 109.453884833989, None, 104.965940466013, 85.5018663040019, None, 105.758484333009, None, None, None, None, None, None]"
COC(=O)/C=C/CN(C)C,"[95.2395509661001, 102.635372040118, None, 106.281826839115, None, 94.3836286901209, 64.0385484681162, 81.2617879911488, None, 97.6253401841047, None, None, 111.660833987017, 108.604237648101, 73.3099939431074, None, 92.1616193211308, None, None, None, None, None]"
CC(=O)C[C@H](C)NC(C)=O,"[83.1487075539505, None, 83.6293794479497, None, None, None, 97.9849028410173, 87.0888365649902, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@H](OO)[C@H](O)CC,"[None, None, None, 44.830497977994, None, None, None, 90.6129271090102, 109.603231976004, None, 108.92301222001, None, None, None, 104.856753900003, 98.1957458650201, None, 100.354376824992, None, None]"
CCOC(=O)[C@](C)(N)CN,"[90.2885049560089, None, 101.487658078984, None, None, None, None, None, 89.1690288999817, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@@H](C)[C@@H]1CCCN1,"[None, None, None, None, None, None, None, None, None, 109.322107944001, None, 105.096462338004, None, 99.5047296389968, None, None, None, 95.3179895910091, None, 96.2410553299971, None, 89.8122256249986, None, 90.0651117520022]"
C[C@H]1[C@@H](O)C(=O)NN1C,"[None, None, None, None, None, None, None, 67.7308114239613, None, 101.129977949031, None, None, None, None, 107.210540158982, 75.8099897990378, 93.8301657520201, None, None]"
C[C@@H]1NN(C)C(=O)[C@@H]1O,"[None, None, None, 65.9725312059775, None, None, None, None, None, 100.018032001021, None, None, None, 78.0941225590494, 91.8359421500256, None, None, None, 101.716698864012]"
CCN1CCC/C(=N/O)C1,"[81.4945938299891, 86.6947609129864, None, None, None, None, None, 62.0763278250053, None, None, 99.4545289189809, None, None, 90.6913657340261, None, 90.8545180740066, None, 97.1653760870176, None, 83.6551073170275, None, 82.0342515700177, 75.1724406550066, None]"
Cc1cc(C)c(O)c(N)n1,"[100.47423104401, None, None, 105.715186211976, None, 112.793487732011, None, None, None, None, 90.0243236670338, None, None, 112.352348905019, 90.5790416229887, None, None, None, 85.5959926540496, None]"
C=CCN[C@H](C)C(C)C,"[None, 90.8865210329971, 67.9730298979918, None, None, None, 86.0296013729893, None, 109.576876598, None, 106.873567826012, 75.4629773220221, None, 93.1436709060056, None, 98.6419047639994, None, None, 92.8023060100113, None, None, None, None, None, None]"
C[C@H](N)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, 100.469838481021, None, None, None, 99.6189362769938, None, 89.9628277850107, None, 98.8169797750211, None, 97.5619617750151, None, None, None, None, None]"
COCOC1=CC(=O)CC1,"[84.9772687800066, 90.3456082750074, 72.9215658719824, 107.09256846703, None, None, None, None, None, None, 96.9752408600339, None, None, 98.6117843320041, None, 119.583762621025, 93.1261006540142, None, 87.6517121380315, None]"
CC[C@H](C(C)=O)C(N)=O,"[89.1407909950173, None, None, 85.9342200050518, None, None, 102.753343732035, None, 99.3861304380465, None, None, 97.6698933230279, None, None, 94.3955513610195, None, None, 114.970316453044, None]"
Cc1cc(C)c(C(N)=O)o1,"[None, None, None, 112.026671733914, None, 110.445349053983, None, None, None, None, 85.7999330790341, None, None, None, 88.8922974310383, None, None, None, None]"
COC1(C)NC(=O)C(=O)N1,"[89.9483950780471, 78.4455275989826, 83.3087223490459, None, None, None, None, None, None, None, 97.1547084340445, None, None, 102.600231536064, None, None, None, None]"
CC(=O)[C@]1(C)O[C@]1(C)O,"[83.6243593759624, None, None, None, None, None, None, None, None, 94.2047886250017, None, None, 93.8402058959948, None, None, 97.9616850080046, None, None, None]"
CCC[C@H](C)[C@@H]1O[C@@H]1C,"[88.8935524490351, 88.1273639599721, None, None, None, None, None, None, None, 100.102118207022, None, None, 96.8095784840242, None, 97.6422829270263, None, None, 100.572749957011, None, None, None, None, 97.6573431430239, None, None]"
Cc1cc(CCO)co1,"[112.243789848044, None, None, 109.858000630003, 77.0273572590318, 96.635758491035, None, None, None, 86.899956356039, None, None, 117.575106312066, 89.6704085910356, None, 93.0087564710252, None, 103.622443697016, 117.879448177011]"
C#CC/C=C/CO,"[None, 109.849843012988, 89.0052490510028, None, 97.7044063180121, 81.402350007008, 131.656408272042, 77.2589080800179, None, 108.038224530032, 108.22271217603, 80.6631444050195, None, None]"
N#CCC1(CCN)CC1,"[None, None, 91.2693015229938, 98.6889679389876, 81.311361201988, 87.5318579190131, None, None, None, 90.0720143510204, None, 98.6387672190073, None, 89.3710867980066, None, 99.5994834980073, None, None, None, None, None]"
Cc1nc(C)c(CO)o1,"[112.640375536005, None, None, 111.063445418992, None, 108.302405819007, 79.506017809016, None, None, 89.7005290230309, None, None, 90.4729926020068, None, None, None, None, 105.698243469019]"
C[C@@H]1NN(C)[C@H](C)[C@@H]1C,"[None, None, None, 62.3285864430104, None, None, None, None, None, 100.454150756025, None, None, None, 73.8176487240385, 92.5632250810442, None, None, None, 99.5580679040405, None, None, None, 103.939335742036, None, None]"
C[C@H](N)C(C)(C)N,"[None, None, None, 81.0076468460414, None, 86.8164976590357, 99.3045542680385, None, None, None, 98.8445901710227, None, None, None, None, None, None, None, 99.5285749810436, None]"
CCOC(=O)CNCCO,"[90.4265569359813, None, 101.288737726023, None, 87.0028678319932, 80.1536070970218, 88.1003810730045, 81.6985342549736, 97.7477044389742, 101.502718295053, None, None, 96.2849809600289, None, None, None, 97.3793566560481, 90.2320291460444, None, 92.7144547499834, None, 107.67552432802]"
CCOCC(N)COCC,"[None, None, None, 79.7507463189332, 90.2859949199795, None, None, None, None, None, None, None, None, None, None, None, 90.0619742070101, 103.539612509011, None, None, None, None, None, None, None, None]"
NCCc1ccc(N)cn1,"[86.993455197017, 70.7855252359892, 99.0999863339843, None, None, None, 106.437449071007, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CCN)C(C)(C)C,"[76.2686988779854, 78.0552170010049, 73.2773634750115, 87.7427009430158, 73.0615003790214, 83.3319401819873, None, None, 91.4795170380338, None, None, 91.387273215017, None, 88.8847673230216, None, 100.999456077004, None, 99.2800814170289, None, None, None, None, None, None, None, None]"
COC(=O)COCCN,"[None, 99.7996588690012, None, 88.6977696409944, 80.6587518419949, 88.7887584460144, 82.5362587699987, 88.9312029889758, 98.4160015240347, None, None, 85.8865293209938, None, 96.4230329400013, None, 90.152335502996, None, 100.375084622011, None]"
C[C@H](O)[C@@H]1CN(C)C1=O,"[None, None, None, None, None, 96.9432379009721, None, None, None, 101.65708550902, None, None, None, 106.763753751004, None, 96.6144231849818, None, 91.7788388310271, None, None]"
C/C(=C\N(C)C)C(=O)O,"[100.221972426005, None, 97.5349788880118, 74.4621004669809, None, 105.88712367797, None, None, 86.7229988179865, None, None, 102.290242089991, 89.7871252649906, None, None, None, None, None, 106.967694175988]"
C=C(O)/C=C/CC,"[None, 110.467939377997, None, None, 100.007364347976, 71.6088170439794, 112.580134672015, None, 84.7017923290244, 110.112769284002, 107.777808295012, 79.1583778229306, None, 100.520666710036, None, None]"
CN1CC[C@](C)(CO)O1,"[66.7293070600286, None, None, None, None, None, 99.7689109280075, None, None, 95.7635209810256, None, None, 93.5019785450283, None, 98.7140682990312, None, 104.481503518023, None, None, 93.202656752035, None, 105.683810762019]"
CC(C)CNC1CC1,"[88.0087647590218, None, 79.5330006960192, 79.6591300049861, 91.9783866930227, None, None, None, None, None, None, 96.0358598870158, None, None, None, 90.9160139560297, None, 90.2759547760049, 97.7244866060328, None, None, None, None]"
C#Cc1cc(C)ccc1N,"[None, 141.677727001994, None, None, 103.469331501046, None, None, None, 109.310812782029, None, 120.753439397032, 111.910582569029, 88.7937785180374, None, None, 110.678782402035, 111.810181129033, 92.1672669020452, None]"
CCOc1cnn(N)c1,"[88.6927495690427, 63.3602112390097, 103.823874086007, None, None, None, 69.9559583380148, None, None, 101.524053601035, None, None, 94.5310933050696, None, 115.96303569107, 81.9934634850493, None, None]"
C1#CC2CCC1CC2,"[None, None, None, None, None, None, None, None, None, 96.8886446180742, None, None, None, None, None, None, None, None, None]"
CCn1ncnc1CO,"[85.1278709400187, 95.502477237007, None, None, None, None, 106.741790936024, 85.3117310770183, None, 101.127467913037, None, None, 91.2034130780175, None, 116.370916541003, 80.9304632390579, None, 103.711549975077]"
CCn1cnc(CO)c1,"[84.8687097229953, 80.8733599199881, None, None, None, 105.326130632031, 85.9442601489907, None, None, 100.906584745024, None, None, 91.7995466280105, None, 115.468558599035, 82.105160087017, None, 103.247820824035, 118.858362217001]"
CNCc1ncn(C)n1,"[None, 74.3328336129862, 101.438712377001, None, None, None, 94.6867155370334, None, None, 91.4588092410147, None, None, 94.9716046230275, 79.0987644680098, None, 116.274907664032, 94.293267394028, None, None]"
CCn1cncc1CO,"[84.817881493981, 80.6449466439941, None, None, None, None, 108.363274192032, 82.8079701669904, None, 100.483016170024, None, None, 91.7173429490397, None, 115.065070312019, 115.134723811021, 85.2132121640173, None, 104.52919420201]"
CCC1(CC)CC(=O)C1,"[89.1037679640038, 87.5475456440092, None, None, None, None, None, None, None, 99.5310850170373, None, None, 96.7794580520289, None, None, None, None, None, None, 92.9610657870385, None, None, None]"
CN(C(N)=O)C(C)(C)C,"[None, 86.4174019350089, 94.2443216920446, None, 79.1012745040035, 78.2334295570544, None, None, 90.4704825660488, None, None, 106.559813326019, None, 99.7726759820694, None, None, None, None, None, None, None, None]"
CCn1ccc(N)c1,"[None, 70.0431820890086, None, None, None, 106.553538236035, None, None, 100.998828568041, None, None, None, None, 117.453997075051, 117.885095758033, 84.8222740570412, None, 111.028304915045]"
CON=C1CCOCC1,"[64.6227593469967, 53.1556598809845, None, None, None, None, None, None, None, 96.3916574900092, None, None, 84.8084688590047, None, 95.1209517650072, None, None, None, None, None]"
C=CC[C@@H]1CC(=O)N1C,"[None, 99.2116829359876, None, None, None, None, None, 96.9080973970251, None, 109.666610385023, None, 106.205270741023, 84.0454179150051, None, None, 100.362534442007, None, 91.2975394279938, None, None]"
COC1=C(C)ONC=C1C,"[None, None, None, 93.572887061992, None, None, None, None, None, None, None, None, None, 77.9385003270143, None, None, 59.0002787069955, 94.8442202960281, 82.6736832410084, None, None]"
C#CCOC1CCNCC1,"[None, 119.084265457002, 73.1681769090018, 88.0784182580243, None, None, None, None, None, None, 133.020612838022, 82.3053354580467, None, 94.8599080209172, None, None, None, None, 96.2649006720439, None, None, None, None]"
CCCc1ccc(N)cn1,"[89.204169404, 76.8077291089799, 98.5841739360025, None, None, None, 106.33955766704, None, None, None, 99.7827161260084, None, None, 97.2080466990169, None, 86.4104993360264, None, 111.099840941007, 111.013244699011, 91.3897832510106, None, 105.178666017046]"
C=CC(=O)N(O)C(C)C,"[None, 97.7069163539701, None, None, 68.9080183079854, 68.7768689269955, 79.5700237270327, None, 110.503079882015, None, 105.751581734027, 71.2122313560176, 93.311843318009, None, None, None, None, None, None]"
C=CCOC(=O)N=C(N)N,"[None, 98.1229548210255, 76.9652338680103, None, None, 103.127966605016, None, 108.499443645009, None, None, None, None, None, None, None, None, None, None]"
COC1(C)OCC(=O)CO1,"[91.2868717750208, 93.3457288039591, 92.4722362760243, None, None, None, None, None, None, None, 95.5438928310451, None, None, 102.868805387886, None, None, None, None, None, None]"
C[C@@H]1NCCCNC1=O,"[None, None, None, None, None, None, None, None, None, 101.241674551034, None, None, None, 94.6258471640444, 90.9800198740821, None, 100.30041105095, None, 92.2915136840168, None, 111.339549379079]"
C[C@H](O)C(=O)[C@H](C)O,"[None, None, None, None, None, None, None, 101.00322113103, None, None, None, 106.506475061011, None, None, None, None, None]"
CCOC[C@H]1COCCN1,"[87.8443574010089, 86.1494555920077, 86.5052531950368, None, None, None, None, None, None, None, 101.407336927044, None, None, 93.8791114540392, None, 94.9973324920339, None, None, 96.2454478930217, None, 95.9724814780331, None, 91.4412389890234, None, 94.3886487620369]"
CC1(CCN)OCCCO1,"[84.8084688590404, 82.9328444579962, 80.0833260890209, 85.6204655050235, None, None, None, None, None, None, 99.5637154850262, None, None, 96.1632442140508, None, 89.6999015140325, None, 98.3199926469917, None, None, None, 99.2010152830146, None, None, None]"
Cc1cc(CCO)on1,"[110.446604072051, None, None, None, None, 96.4123652870639, None, None, None, 92.8801171260646, None, None, None, None, None, 93.755492181066, None, 104.142648658058]"
CCN[C@@H]1CCCC[C@@H]1O,"[82.9566898000073, 83.4718746889907, None, None, None, None, None, None, None, None, 101.411101981035, None, None, 90.7810995210136, None, 95.1993903900231, None, 98.1530752530565, None, 97.9447422650117, None, 98.197628392051, None, 98.9757395520126, None, None, 105.031828910989]"
Cc1ccnn1CC#N,"[112.928402167027, None, None, None, None, 83.151845099014, None, None, None, 89.9157646100225, None, None, 119.118150943023, 115.509974193037, 84.2437107590038, None]"
CCCCN1CC=NC1,"[89.3472414560311, 87.3856483219899, 79.8756206100103, 75.7240210659695, None, None, None, None, None, 100.162359071013, None, None, 97.1478058350263, None, 97.1842013570057, None, 90.0048708880116, None, 74.6221152620406, None, 106.593071303007, 75.071411706012, None]"
C[C@@H]1CCCN=C(N)C1,"[None, None, None, None, None, None, 101.345213536058, None, None, None, None, None, None, 97.130235583035, None, 97.6027498600548, None, 86.9319593150296, None, 98.1386425460572, None, 93.545276666026, None]"
C[C@@H]1CCCC(N)=NC1,"[None, None, None, None, None, 101.391021693014, None, None, None, 100.182439358998, None, None, None, 97.1245880020136, None, 96.87170187501, None, 94.6986382080033, None, 97.7659021999995, None, 87.0580886239965, None]"
C/C=C/C(=O)[C@H](C)O,"[102.504222659021, None, 99.3422048080148, None, None, None, None, 84.0949911260226, None, None, 105.373821316017, 106.911845875022, None, 100.736529806026, None, None, 105.595331993029]"
CC(=O)NCCC(N)=O,"[91.2247483839993, None, 98.0382411059897, 99.3955430729871, None, 89.5831848400061, 102.34922793602, None, 97.4157521779918, None, None, 109.423764401994, 92.2061724600183, None, 93.8766014180099, None, None, None]"
C=C(C)CC1CCCC1,"[None, None, 97.186083884001, 72.6498544749906, None, None, None, None, None, 110.427778801991, None, 88.33444193002, None, None, 86.2134615099888, None, 92.6742941740135, None, None, None, None, None, None, None, None]"
CC/C=C/C1CCCC1,"[75.5646337800152, 98.5659761749771, None, 95.5049872730007, None, None, None, None, None, 100.308568668, None, None, 83.6312619750163, None, 105.95614966801, 105.933559344031, 79.2443465560346, None, None, None, None, None, None, None, None]"
CC[C@H](N)C1CC1,"[89.751984761008, None, None, None, None, None, None, 99.0472755780103, None, None, 97.2149492980351, None, None, 98.993937313038, None, 105.039359019041, None, None, None, None]"
CN1CCc2cnccc21,"[76.4619716499968, None, None, None, None, None, None, None, None, None, None, 90.1529630119944, None, None, None, None, 85.2433325960126, None, 105.922891691022, 105.370683771025, 112.819843110016]"
CC(=O)[C@](C)(O)C=O,"[87.1189569970212, None, None, None, None, None, None, 94.1847083370167, None, None, 100.53321689004, None, None, 108.345076431006, 89.2506050700254]"
CC(=O)C(=O)[C@H](C)OO,"[None, None, None, None, None, None, None, 44.5820044139793, 93.3877719069956, None, None, None, 101.67528327001, None, None, None]"
CCCCN1C=CCC1,"[88.099126054972, 86.9407444409717, None, 65.5621403199792, None, None, None, None, None, 100.171144197026, None, None, 96.2423103480296, None, 96.7342774040359, None, 88.2378055440143, None, 112.197354182018, 114.45324903703, 78.975772704035, None, 86.8692084150097, None]"
COc1cnc(C=O)nc1,"[72.2269134089884, 104.382357095988, None, None, None, 92.9899312010013, None, None, None, None, 97.7577445830558, None, None, 107.044250274009, None, None]"
CNCCCCN(C)C=O,"[84.3836452659002, 83.9826670150565, 81.5849551260106, 89.7783401390485, 83.2095759270109, 98.1894707750002, 94.6791854290168, 95.8526272590504, None, 91.7913890110668, None, None, 94.7789593600502, 90.2489718890373, None, 95.814349209933, None, 96.2291326590272, None, 92.9064725040337, None, 92.9541631880203, None, None, 92.5450273200188]"
CNN1C(=O)CNC1=O,"[71.9181789809831, 87.0323607549901, None, None, None, None, None, None, None, 96.1538315790033, None, None, 87.9911945069948, 84.4313359500295, None, 106.474472102021]"
Cc1ccc(NN)c(O)c1,"[102.846215064014, None, None, None, 86.3659461969962, 50.8106587480195, None, 114.13384695598, None, None, 89.0579598070124, None, None, 111.87544206501, 110.961161452, 77.8042134009966, 75.9900848820111, None, 76.8234168340117, 112.988015522019]"
CNC1CCOCC1,"[82.0844522899623, None, None, None, None, None, None, None, 90.8313002409939, None, None, 93.1311207260016, 90.2389317449913, None, None, None, None, None, None, None, None]"
CCCN[C@@H]1CCOC1,"[89.4256800809758, 80.9913316119756, 82.9265693679763, None, None, None, None, None, None, 99.2110554269892, None, None, 97.1954965190129, None, 90.525075849018, None, 92.0806706600141, None, 97.4138696509966, None, 92.0919658219856, None, 92.089455785992, None]"
C1NCC12OC21CNC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 92.3015538280272, None, None, None, None, None, None, None]"
C#CCN(C)CCOC,"[None, 115.066952838978, 66.7249144970041, 80.0048874639692, 80.2176130150029, 77.1509765320051, 82.7753396990015, 84.5806830920448, 131.592402354025, 77.1829794909956, None, 91.6784373910309, None, None, 89.216719584004, None, 92.1308713800301, None, 95.5093798360252, None, None]"
C#CCN(C)CC=C,"[None, 116.230354525002, 69.4909741690117, 82.9372370209494, 68.5829686459856, 93.2980381200082, None, 132.60143682601, 80.0186926620057, None, 92.4113679029996, None, None, 79.579436362009, None, 107.440208453008, 109.73438135703, None]"
COCOCC#CC(=O)O,"[83.1399224279727, 90.0124009959569, 93.0319743039665, 70.2201396269899, 120.868901053026, None, 123.255945288992, None, 106.375953188948, 96.3935400168974, None, None, 96.0603327380253, None, 80.634278991021, None, 112.534954024022]"
CO[C@H](C)c1ccco1,"[None, None, None, None, None, None, None, None, None, 95.3449724780123, None, None, None, 101.81270774102, None, None, 118.359492562012, 118.112254015994, 117.922746298009]"
CC(=O)/C=C(\N)C(C)C,"[None, None, None, None, 114.367907812995, 101.711051282991, 77.196157179998, None, 94.7758218150225, None, None, 117.021643374001, 98.882240710999, None, 86.4425022950169, None, None, None, None, None, None]"
CN(C)CCOC(=O)O,"[78.9393771819842, None, 79.6867404010234, 80.728405341033, 92.2118200409327, 103.202640176006, None, 113.220821361002, 92.1158111639968, None, None, None, None, None, 87.1177019789887, None, 95.2514736369987, None, 111.084780725009]"
CC[C@H](N)CCOC,"[89.2330348179628, None, None, None, 86.0415240439949, 84.9628360730074, 83.4404992389629, 99.4193884149983, None, None, 97.4408525379998, None, None, 100.424657833028, None, 98.4116089610101, None, 93.1530835410175, None, 95.008000145007, None, None]"
C/C(NN)=C1/C=CC=N1,"[None, 89.3917945950256, 51.7625899010417, None, None, None, None, None, None, 85.5514395150194, None, None, 75.5389059110445, 78.6833535100242, None, 114.285076625026, 115.756585230021, 110.479862049038]"
CCOC(=O)[C@H]1C=C1CN,"[89.7576323420294, None, 101.964564918957, None, None, None, None, 98.4511420280173, 74.5449316550214, None, 101.318858157982, None, None, 95.7955239400162, None, None, 112.733246868021, 75.6255021530398, None, 100.906584745024, None]"
COC(=O)[C@@H]1CC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 98.2371614590225, None, None, None, 99.0096250379984, None, 100.604125407003, None, None, 99.9584186459928, None]"
COCCOC1CNC1,"[84.2474758129943, 85.4435079670066, 82.6052847600028, 84.7752108820174, 88.6902395330134, None, None, None, None, 95.5005947100117, None, None, 94.7940195760122, None, 94.9326990650187, None, 96.6589763239763, None, None, 93.4492677890187, None, None]"
CC(C)OC(=O)[C@@H]1O[C@@H]1C,"[89.2280147459754, None, 95.4717292960133, 101.215946681957, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(CO)CCCNC1,"[None, None, None, None, None, None, None, None, None, 98.5816639000445, None, None, 88.64129383103, None, None, 94.3742160550377, None, 95.4152534860489, None, 89.8003029540287, None, 92.6146808190213, 89.2443299800413, None]"
COc1[nH]ncc1C(N)=O,"[54.6077157069567, 107.091940957996, None, None, None, None, 107.853736883998, 97.6774234310089, None, None, 97.4157521780275, None, None, 95.5507954299563, 116.488888233027, 112.282695406017, None]"
CCN(CC)C(=O)[C@H](C)N,"[81.7317922320323, 90.8783634159821, None, None, 91.6702797739802, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CC=O)C(=O)CO,"[93.7950252480018, None, 76.1607673300082, None, 97.0354817239889, None, 87.0530685520092, 96.0797855169762, 93.9010742690195, None, None, 81.1689166589909, None, 89.6202078710197, 84.790271098015, None, None]"
CC[C@@H]1CNC(=O)[C@H]1N,"[89.9628277850107, None, None, None, None, None, None, None, None, 99.7431830590368, None, None, 97.6579706520224, None, None, 92.3868950520257, None, 109.034081313015, None, 101.131232967064, None]"
C[C@H](O)/C=N/N(C)C,"[None, None, None, None, 60.9976398540178, 72.3241773039568, None, 101.704776193007, None, None, None, 105.867670899019, 101.739916696989, 91.1017566199888, None, None, None, None, None]"
CCN1C[C@H](C)CC1=O,"[82.4722528519819, 95.5708757179056, None, None, None, None, None, None, None, 100.326138920027, None, None, 90.9178964830249, None, 91.1557223940309, None, None, 100.747197459034, None, None, 94.4714799500418, None]"
Cc1ccoc1CC#N,"[110.486137138951, None, None, None, None, 101.814590268015, None, None, None, 90.4635799669949, None, None, 118.369532705987, 117.996792360001, 76.3571776470117, None]"
COc1ccc(C=O)n1C,"[53.6752373329925, 108.51073880698, None, None, None, 112.231239667968, None, None, 71.9664971740395, None, 97.9830203140221, None, None, 118.245285924015, 117.588284000926, None, 93.5659844630094, None, None]"
COc1ccoc1CC#N,"[60.816917262046, 104.704269213031, None, None, None, None, 104.49530871606, None, None, None, 96.6865867200493, None, None, 118.496289524059, 117.870035542071, 75.4723899570697, None]"
C[C@]1(O)CC[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.708919410024, None, None, None, 96.4104827599974, None, 96.7625153090003, None, None, None, 97.7966501410289, None]"
COC(=O)[C@H](C)NCCO,"[None, 100.757865112008, None, None, None, None, 88.0834383300473, 82.152850770968, 97.8104553389584, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCn1cc(N)cn1,"[86.0917247640465, None, 80.6951473639743, None, None, 107.890132406014, None, None, None, 98.7209708980138, None, None, None, None, 115.978095907032, 87.639789467026, None, 115.628573394023]"
Cc1cc(CNN)n[nH]1,"[110.978731703992, None, None, 99.4564114460118, 57.9617513120137, 67.6950434110159, None, None, None, 89.6886063520253, None, None, 123.472435894016, 80.7917837500157, None, 78.7153564690147, 80.1617647140369, None, 102.525557965003]"
CNC(=O)c1coc(C)n1,"[None, None, None, 110.700745217016, None, None, None, 114.010227683007, None, None, 91.6225890899936, None, None, None, 120.950477222998, None, None, None]"
C=CCOC(=O)NCCN,"[None, 98.0558113580167, 78.2484897730163, 100.650561072957, None, 103.56847792301, 99.3880129650061, 77.2513779720013, 88.6431763580252, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CCCN=C=N,"[80.1774524389973, None, 80.9442684369874, 82.9987329030082, None, 80.0174376439732, None, None, 93.8640512380059, None, None, None, None, None, 90.2364217089977, None, 98.6921054840153, None, 91.8949279960194, None, 90.6210847259896]"
C=CC[C@H](O)C(=C)O,"[None, 101.989037770002, None, None, None, None, 114.204755472979, 109.623312263989, None, 106.211545831007, 86.9043489189923, None, None, 105.597214519988, 113.464294852994, None, 83.788766734011]"
CNC(=O)[C@]1(O)CC1(C)C,"[98.4304342310339, 100.324883902031, None, None, None, None, None, 93.9067218500409, None, None, 92.1547167220412, None, None, 107.678034364014, None, 107.25007322606, None, None, None, None, None, None, None]"
CC[C@@H]1C[C@@]1(O)C(=O)NC,"[86.0120311209623, None, None, None, None, None, None, 100.739667351018, 98.8201173200131, None, 98.9625618630459, None, None, None, None, None, 107.942843161987, None, None, None, 92.3762273989813, None, None]"
CONC(=O)[C@@H]1CCCN1,"[57.8814301600024, 64.5041601459751, 78.4649803780048, None, None, None, None, None, None, None, 97.8317906450115, None, None, 89.2581351780064, None, 96.810833502021, None, 97.2645225089813, None, 91.5504255550331, None, 92.6837068089897]"
C[C@H](O)CCC(=O)NO,"[None, None, None, None, 90.2565019969826, None, 81.0415323319915, 73.4141604369871, 100.973100698999, None, None, None, None, 97.160983523993, None, 92.0511777370173, None, 84.8404718179953, 74.7557746789885]"
CC#Cc1cnccn1,"[None, None, 133.424728634, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(N)Cc1cnc[nH]1,"[None, 104.790237946028, None, None, None, None, None, None, None, 112.448985291025, None, 91.0515559000442, None, 78.877253791034, None, 115.523151882039, 115.174256878028, 93.7021539160223]"
CCc1onc(C)c1N,"[None, 110.304159528983, None, None, None, 110.250193755012, None, 108.934307382017, None, 99.8404469540409, None, None, None, None, 92.2657858150461, None, None, 85.5351242810249, None]"
CCN[C@H](C)C(N)=O,"[84.3503872889842, 83.5829437819956, None, None, None, 102.849352609006, None, 100.419637761005, None, None, 92.0053695800259, None, 94.3089551190241, None, 100.91850741603, None, None, 115.034949880024, None]"
CCNC(=O)CNC,"[83.096624306975, 99.4953170039849, 99.2279981699821, None, 81.9420077470366, 81.7167320160346, 81.8905520090238, 101.046519252028, None, None, 90.9850399459981, None, 107.967316012997, 84.3108542220127, None, 92.2319003290247, 92.7608904160089, None, None]"
CCNCC(=O)NC,"[83.7473511400086, 82.1873637659878, 81.7230071059831, 82.1942663650061, None, 99.458293973007, 99.4062107259959, 100.50246894901, None, None, 91.3653104000368, None, None, 84.5580927680305, None, 107.889504897015, 92.203662423989, None, None]"
C=C1C[C@@H]1CCC(C)=O,"[None, None, None, None, 81.0823204170312, 83.8935607369961, None, None, None, 106.145029877032, None, 97.1553359430429, None, None, 96.182069484039, None, 90.3794937610288, None, 95.04125812203, None, None]"
CON(C)C(=O)[C@@H]1O[C@@H]1C,"[54.7068621289918, 59.939659679978, 75.8407377399958, 74.3610715179506, None, None, None, None, None, None, 97.5556866848882, None, None, 93.002481381041, None, None, None, None, 99.194112684032, None, None]"
CN1CCCNC=CC1=O,"[83.3357052360135, None, None, None, None, None, None, None, None, None, 91.9093607030186, None, None, 90.2232440200309, None, 89.7400620900024, None, 85.2947883340254, None, 92.056825318003, 94.5643512820213, 108.291110657]"
CN1CCNC=CC1=O,"[91.9840342739728, None, None, None, None, None, None, None, None, 91.2693015229938, None, None, 90.1460604130118, None, 89.4514079499108, None, 89.9672203479996, 105.268399803998, 111.641381207995]"
CC(=O)CCCC#CC=O,"[86.5767892209989, None, 85.5326142449956, None, 78.1687961300035, 128.291077504978, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCNCC(=O)OC,"[None, 99.3842479110156, 67.8280753190011, 85.5922275999878, 79.736941120968, 86.8014374430024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1C(=O)C(C)(C)[C@@H]1C=O,"[95.2941442489979, None, None, None, 87.0800514390481, None, None, None, None, None, 92.0668654620133, None, None, None, None, None, None, None, None, None, 87.8110994239858]"
CO[C@H]1C(=O)N(C)[C@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 96.6790566120327, None, None, None, 92.4283106461352, None, None, None, 89.7745750851293]"
CON(C)C(=O)CC1CC1,"[53.9011405729928, 59.8285905870088, 75.1335350970335, 74.967245211954, None, None, 93.114177982973, None, None, None, 96.830913790006, None, None, 93.1198255640301, None, None, 88.7485978700444, None, 104.389259695042, None, None, None, None]"
NCCc1cocn1,"[87.5262103380274, 72.2193833010074, 109.775796950961, None, None, None, None, None, 98.3915286730251, None, 90.1203325440054, None, 88.8157413330176, None, 119.806528316033, 116.87919883104]"
C[C@@H]1C(=O)OCC[C@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 102.357385553035, None, None, None, 96.1902271010184, None, 98.6130393500366, None, None, 88.9970914340234]"
COC(=O)OCCC(C)C,"[92.9610657870029, 103.319356850032, None, 103.99455653404, 93.5628469180173, 88.6952596050007, 86.7160962190039, 87.100131727033, None, 98.5841739360381, None, None, 95.9913067480212, None, 98.0827942450199, None, 93.918017012048, None, None, None, None, None, None]"
C=CC[C@H](O)CN,"[None, 100.267780583032, None, None, None, 89.6082852000141, 109.371681155018, None, 105.678790690032, 85.5552045690456, None, None, 105.404569257047, 92.8079535910327, None, 99.6452916550343, None]"
CN(C)C1=CC=C=NC=C1,"[62.7458799280269, None, 91.1827052809984, None, None, None, None, None, None, None, 90.8708333080011, None, None, None, None, None, 103.063333178001, 95.4836519670188, 80.2326732310005, None]"
C[C@H](O)[C@@H]1CCCN1C,"[None, None, None, None, None, None, None, 78.6086799389987, None, 99.7444380770337, None, None, None, 105.363781172007, None, 96.9099799240204, None, 97.1685136320097, None, 92.4000727410281, None, 91.11367929103, None, None]"
CCc1ccc(OC)cn1,"[79.3999687879627, 98.2691644179417, None, None, None, 101.973350044899, 67.5500888319895, None, None, None, 100.17553675998, None, None, 86.699153476011, None, 111.406065332983, 110.205640615982, 96.5811652079588, None, None, 103.833914229982]"
Cc1cc(O)cnc1C#N,"[106.802031800014, None, None, 114.090548835018, None, None, None, None, None, None, 90.4654624940258, None, None, 112.149663498032, 90.5846892040101, 105.867043390021]"
C[C@]1(O)CCCN1N=O,"[None, None, None, None, None, None, None, None, None, 101.851613299028, None, None, None, 100.926665033009, None, 97.9114842880244, None, 88.2039200580285, None]"
CN1CCC2(CC1)CN2,"[81.9093772790476, None, None, None, None, None, None, None, None, None, 91.7819763760192, None, None, None, None, None, None, None, None, None, None, 104.403692402041, None, 92.9610657870385]"
CCCNC1CCNCC1,"[89.348496474028, 80.3525274499833, 83.0539536950114, 83.5452932420194, None, None, None, None, None, None, None, None, None, 97.1973790460438, None, 89.6220903980506, None, 93.2064218059898, 90.9706072390345, None, None, None, None, 94.6691452850421, None, None, None, None]"
CC(C)[C@H](N)C(=O)N(C)C,"[87.9152659180082, None, None, None, None, None, 91.9915643819894, 89.8272858410319, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC12CC(NC)(C1)C2,"[82.7452192668992, 95.145424615981, None, None, None, None, None, None, None, None, 91.8340596230304, None, None, 93.2327771840303, 105.897791331014, None, None, None, None, None, None, None, None, None]"
CC[C@H](CN)CCO,"[87.8587901080081, None, None, 89.8636813630113, None, None, 98.1693904869796, 99.2863565070131, None, None, 96.7926357409956, None, None, 91.0120228330013, None, 99.835426882018, None, 95.779208705986, None, 89.9942032350028, None, 107.55253256401]"
C[C@H](C=O)N1CCCC1,"[None, None, None, None, None, None, None, None, None, 99.5762656650302, None, None, None, 86.2793499550008, 90.021186122006, None, 96.0320948330253, None, None, None, None, None]"
C[C@@H]1N[C@H](C)N(O)C1=O,"[None, None, None, None, None, None, None, None, None, 101.40921945404, None, None, None, 95.0349830320459, None, 102.437079196048, None, None, None]"
OCCn1ncnc1CO,"[97.4326949210204, 83.0414035150431, 97.4577952810284, None, None, None, None, 108.401552241042, 86.5278435190155, None, None, None, None, None, None, None, None, None, None]"
COC(=O)N1CC(N)C1,"[None, 100.315471266947, None, 98.6318646199891, None, None, 90.3675710900232, None, None, None, None, None, None, None, None, 99.7707934550385, None, None, None]"
CN(C)c1ncccc1O,"[67.809877558047, None, 95.6047612039984, None, None, None, None, None, 110.687567528013, None, 90.7949047190144, None, None, None, None, None, 107.271408532006, 112.409452224053, 112.833648308017, None]"
CCc1nc(CO)co1,"[78.938122164023, 111.229735303893, None, None, 106.699747832951, 85.0331170809726, None, None, None, 101.175786106022, None, None, 86.3797513950327, None, 81.8535289780459, None, 103.572870486034, 119.748797488036]"
NOCCCCCON,"[58.1173735440131, 57.418956026993, None, 88.2867512460334, None, None, None, None, 82.2463496120173, None, 94.1803157740278, None, 98.0702440650159, None, 97.0342267060277, None, None, None, None, None, None, None]"
Cc1ccc(O)c(NN)c1,"[102.994934696995, None, None, None, 113.665097733022, None, 86.2900176080095, 51.3296086910291, None, None, 88.6563540470276, None, None, 111.426773130037, 112.87067133903, 76.0252253860294, 78.1110653020423, 76.1206067540383, None, 111.010734663018]"
C=C=C[C@](C)(O)C(C)=O,"[None, None, None, None, None, None, 86.6313825039681, None, 89.8103430980033, None, None, 102.048023615996, None, None, 105.309815398001, 94.6678902670096, None, None]"
OCC1=CCCC[C@@H]1O,"[84.5129121200019, 100.759120130004, None, None, None, None, None, None, None, None, 79.3334528340236, None, 107.209912650019, 83.3187624930206, None, 97.3059381030194, None, 99.2738063270091, None, None, None]"
C#CCO[C@H](C)C(C)=O,"[None, 118.281681445995, 70.4611030829879, None, None, None, 82.8901738459612, None, None, 80.9210506040104, None, None, 99.4946894950222, None, None, 93.7354118930097, None, None]"
C=CCCCCNCCO,"[None, None, 73.3790199329688, 88.1486992659895, 81.3534043050245, 82.9460221469986, 85.4202901339938, 81.1996646000203, 97.6378903640017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CC(C#N)C=O,"[None, None, None, None, 64.1370673810102, None, 80.941130892031, 91.415511120017]"
CCc1[nH]cnc1OC,"[73.9149126190426, 108.608630210983, None, None, None, None, 106.47070704803, 59.5198561590035, None, 99.6088961330192, None, None, 83.0420310240415, None, 81.7048093450291, 115.500561558025, 96.4173853590156, None, None]"
OCC[C@H](O)c1ccoc1,"[95.8080741199845, 88.3413445290025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C(=O)[C@@H]1CN1,"[None, None, 96.1293587279937, None, None, None, None, None, 91.7625235970326, None, None, None, None, None, None, 103.036977800032, None, 96.1757943940192]"
CNC1(CC(C)=O)CC1,"[78.8791363180293, 90.4798952009893, 82.0104062280066, 80.0299878240129, 83.2723268269951, None, None, None, None, 91.2366710550405, None, None, 92.5086317980037, 90.3581584550113, None, 94.4595572790362, None, None, None, None, None, None]"
CCCn1c(N)nnc1N,"[89.7086866400103, None, 59.3761565980096, None, 112.892634154046, None, None, None, None, None, 100.456660792019, None, None, 97.0185389810316, None, None, None, 80.794293786045, None, None, None]"
CCOCN1CCNC1=O,"[87.8205120589977, 86.5247059740234, None, 92.4879240009847, None, None, None, None, None, None, 101.131860476062, None, None, 94.1012496400134, None, None, None, 90.9618221130567, None, 90.4466372240733, None, 103.464311429059]"
CC(=O)C1=CCC[C@@H]1C,"[None, None, 100.486781223979, None, None, None, None, None, None, 95.2502186190018, None, None, 111.216557614998, 79.0378960950208, None, 95.7666585260177, None, None, 100.477996098001, None, None]"
CC(C)c1ccn(C)c1,"[77.583957741982, None, 104.639008276982, None, None, None, 79.954686743989, None, None, None, None, None, 85.5520670240178, None, None, None, None, None, 92.2444505090287, None, None, None]"
CCCc1c(C)ccn1C,"[88.8703346159867, 71.8453879369172, None, None, 108.319348561964, None, None, None, 76.278111513033, None, None, None, None, 96.5202968350055, None, 85.170541552018, None, 88.737930217, None, None, 117.319082640035, 117.484745016009, 91.8949279960194, None, None]"
CC(C)N(C)CCC(=O)O,"[80.9894490850517, None, 76.0107926790302, 76.9194257109833, 77.3982150780586, 75.5953817210089, 94.3045625560352, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@@H](C)N(C)CC#N,"[88.0006071419711, 86.6470702288928, None, None, None, 80.4535563989779, 70.9668753369594, None, None, 100.07701784705, None, None, 95.855137295044, None, 96.0822955530412, None, None, 99.3152219210116, None, None, 91.9074781760234, None, None, 78.22276190401, None]"
COC(=O)CN(C)C(C)C,"[None, 98.4222766139832, None, 83.3407253079651, 73.4354957430046, 80.1316442820059, 78.9669875779858, 83.119214631025, None, None, None, None, 77.490458901004, None, 91.8146068440082, None, None, 92.6284860169865, None, None, None, None, None, None]"
CCC(C)(C)NCCC#N,"[88.8609219809748, 79.7570214089887, 82.7860073519745, None, None, 83.7191132350442, 74.5010060249897, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COn1cnc(C#N)c1N,"[62.0719352619807, 33.9953000750272, None, None, None, None, None, None, 117.631582122067, None, 99.4928069680626, None, None, 116.798877679029, 88.0878308930362, None]"
C#CC[C@H](CC)C(=O)O,"[None, 124.192816226016, None, None, 90.355648418982, None, None, 111.100468450005, 131.764339820019, 87.929071116009, None, None, 98.3545056420116, None, 100.246445277015, None, None, 113.207643672]"
CC(=O)CC[C@H](C)OO,"[89.6898613700222, None, 88.3432270559978, 88.2240003460134, None, None, None, 46.9872464110062, 95.1655049040017, None, None, 89.1809515710229, None, 98.3093249940187, None, None, 100.310451195031, None, None, None]"
COC(=O)[C@@H]1C[C@H]1[C@H](C)O,"[93.1229631089865, 100.198754592992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCNCCCO,"[88.2208628010214, None, 86.7788471190238, 82.9541797640493, 83.7561362660221, 86.3916740660026, 85.8877843390263, 90.7974147550081, 99.9665762630435, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCc1ccc(C)o1,"[None, 83.9224261509589, 95.8890227809941, None, None, None, 112.126445665019, None, None, 109.551776237992, None, 106.169502728006, 73.623748442993, None, 118.14049192103, 118.075858494015, 86.1984012939912, None, None]"
CCCCN1CCNC1,"[89.1646363370284, 87.3103472420017, 79.8191448000102, 76.6828548180098, None, None, None, None, None, 100.162359071049, None, None, 97.0204215080625, None, 97.1879664110319, None, 90.3776112340336, None, 90.231401637046, None, None, None, 90.7861195930366, 88.2967913900437, None]"
CCOC(=O)OC(=O)O,"[None, None, 101.877341167963, None, 98.3425829709704, 99.1470495089368, None, 114.10121648792, 101.791372434966, None, None, 97.08254489887, None, None]"
CCOC1=C(C)C(=O)NC1,"[88.5810529670394, 60.4353917900105, None, None, 107.87569969905, None, None, None, None, None, 101.744936769048, None, None, 94.1978860260191, None, 87.8016867890453, None, None, 105.887751186933, None, None]"
CC(C)N(C=O)C1CC1,"[81.9827958320049, None, 86.4180294440074, 90.6430475409698, None, 102.599604026995, None, None, None, None, None, None, 92.6090332379999, None, None, None, 92.081925678011, 98.314345066006, None, None, None, None]"
CC(C)CC(=O)[C@H](C)O,"[88.5540700800005, None, 81.2084497260338, 86.7060560750292, None, None, None, None, None, None, None, 95.1912327730081, None, None, None, 90.1366477780356, None, None, 100.509371548029, None, None, 105.057556780031]"
O=C(O)COC1CC1,"[None, None, 89.1207107070323, 67.817407666028, 94.9163838309886, None, None, None, None, 85.6530959730481, None, 103.132986677039, None, None, None, None]"
O=C(O)COCC1CC1,"[None, 109.84105788701, 89.1978943140158, 79.6490898610115, None, 96.4198953950093, None, None, None, None, 84.5624853310194, None, 95.0550633200308, None, 106.033960784027, None, None, None, None]"
COCN1CCNCC1,"[87.1440573569935, 81.9821683230065, 81.9464003099898, None, None, None, None, None, None, 94.8900284530195, None, None, 94.4777550399903, None, 92.7608904160089, None, 91.7618960880342, None, 95.6907299369954, None, None, None, None]"
CN1CC(N)C1,"[80.3412322880118, None, None, 90.6135546180443, None, None, 91.7098128410231, None, None, None, None, 93.5942223680451, 98.5339732160222, None, None, None]"
NNC(=O)C[C@H](O)CO,"[82.5908520530392, 84.4062355900215, None, 92.4640786590092, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC1=C(C(C)=O)CCC1,"[None, 140.176097965005, None, 100.758492621006, None, None, None, None, None, None, 128.284174905995, 94.9088537230076, None, None, 81.5761699999971, None, 95.4246661210251, None, 81.2442177390148, None]"
C#CCNCCN,"[None, 116.196469039016, 70.0124341480149, 84.0460454240035, 74.957205068015, 87.4239263710359, 131.598049935046, 79.4595821430262, None, 93.7335293660144, 90.2081838040333, None, 89.8454836020216, None, 98.8734555850211, None]"
CCC1=NCC=CN1C,"[None, None, None, None, None, None, None, None, None, 99.2681587460234, None, None, None, None, 71.5391635450126, None, 111.495171611007, 108.143646042016, 90.4121242290178, None, None]"
CCN1C=CCN=C1C,"[None, 68.6752124689668, None, None, None, None, None, 95.7572458910415, None, 99.9897940960206, None, None, None, None, 108.365156719027, 111.318214073026, 71.1833659420192, None, 93.6852111730294, None, None]"
CCC(=O)[C@H](C)N(C)C,"[83.7517437029975, 81.945145291993, None, None, None, None, 79.1389250440154, None, 100.204402174014, None, None, 88.8559019090232, None, None, 100.274683182015, None, None, 90.844477930032, None, None, None, None, None]"
Cn1cccc1CON,"[79.169045475975, None, None, None, None, None, 42.9322832530068, 56.8611005260103, None, 92.9271803010171, None, None, 117.602716707997, 117.57698883899, 117.354223144018, None, None, 82.3580462139849, None]"
O=C[C@@H]1CN1CC(=O)O,"[None, None, None, None, None, None, None, 110.705137780005, None, 90.9605670950242, None, 106.079768941019, None, 84.3146192760032, None, 114.226090778997]"
CCCC(CN)CN,"[87.6215917059649, 85.5344967719909, 86.1701633889911, 78.945652272004, None, None, None, 100.09898066203, None, None, 95.6499418519914, None, 95.8319194619956, None, 95.0952238960008, None, None, None, None, None, None, None, None]"
CC(=O)/C=C\[C@@H]1CO1,"[None, None, 96.0032294189912, None, None, None, None, None, 94.513523053007, None, None, 106.960791577006, 107.123316408023, None, 103.234015626034, None]"
COC1=CCC[C@]1(C)O,"[None, 107.112021246016, None, None, None, None, None, None, None, 98.2359064410257, None, None, 113.488767704004, 85.6443108470346, None, 97.5782770090096, None, 101.514640966023, None, None, 108.426652601014]"
CN1C=CC=NCC1=O,"[84.8178814940167, None, None, None, None, None, None, None, None, 94.3704510010472, None, None, 105.882731115052, 110.752200955028, 99.5273199630111, 82.0530768400415, None]"
C=C(C=O)CCO,"[None, 94.7400538020057, None, None, 76.0747985970112, 96.2485854380137, 110.790479004003, None, None, 88.2459631610293, None, 91.5397579020244, None, 107.059310490007]"
O=C(O)CCCCCNO,"[None, None, 98.0520463039905, 88.3676999069717, 91.6796924090278, 91.3125996438845, 86.5686316040195, 73.5923729929652, 67.3743863119694, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CN(C)C[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, 101.595589627033, None, None, None, 94.6365148170175, None, 92.1810721000103, None, None, 93.0363668670268, None, None, None]"
Cn1nnnc1C(N)=O,"[108.833278433058, None, None, None, None, 112.389371936068, 110.319219745052, None, None, 95.720850369062, None, None, None, None]"
CN[C@H](C)CN(C)C(C)=O,"[82.9912027950272, None, None, None, 91.0647335890109, 89.8329334220176, 91.6125489460189, 86.2768399190071, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/N=C/NOC,"[69.0485803240229, 54.6792517329901, None, 82.7458467760046, 37.8965235280224, 52.2576945019688, 96.3753422560147, None, None, 107.285841239005, 73.1248787880041, 96.7267472960193, None, None]"
CCOC(=O)[C@@H]1CC[C@@H]1O,"[90.4140067560487, 92.0700030070054, 102.32099003102, None, None, None, None, None, None, None, 101.541623853026, None, None, 96.2617631270161, None, None, 97.9428597380165, None, 100.580907573991, None, None, 102.519910384018]"
OCCCCC1COC1,"[95.2451985470145, 85.5081413940217, 88.1279914690062, 86.4224220069963, 90.7101910040143, None, None, None, None, None, 93.5791621520118, None, 96.9802609320213, None, 96.3759697650132, None, 96.896802235018, None, 98.6908504660185, None, None, None, None]"
OCCCC1COC1,"[94.3466056590004, 85.3631868149953, 87.3649405250065, 88.8803747599971, None, None, None, None, None, 92.5017291990212, None, 97.9629400260014, None, 95.4478839540021, None, 97.7922575780043, None, None, None, None]"
OCCC1COC1,"[95.2941442489979, 85.6926290400197, 90.9153864469956, None, None, None, None, None, 93.8728363640194, None, 98.2095510630209, None, 97.8945415450315, None, None, None, None]"
NCCC(=O)NCC1CC1,"[86.8629333250255, 78.3896792980166, 87.4509092580035, None, 98.5088728560142, None, 91.2046680960143, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C[C@H](CN)CO,"[79.6974080540322, None, 78.7649296800322, None, None, 86.527216010017, None, 98.0947169159898, 91.6363942880301, None, None, None, None, None, 89.6980189870016, None, None, 90.385768851013, None, 99.5906983720295, None, 91.5303452670124, None, 105.180548544006]"
C=NCCC(=O)NC,"[None, 76.5799433419843, 75.6995482149956, 90.5470386639982, None, None, 98.2497116389551, None, None, 84.50349948499, None, None, None, 107.635991261013, 92.1126736190047, None, None]"
Cc1cc(N)cnc1C#N,"[106.435566543976, None, None, 109.160210622017, None, None, None, None, None, None, 90.7440764900358, None, None, 112.099462778016, 94.9929399290093, None, 106.461921922017]"
C[C@H](N)c1ccoc1,"[None, None, None, None, None, None, None, None, 100.695114212023, None, None, None, 99.4620590269975, None, 117.757711430998, 117.537455772019, 117.46403721899]"
C/N=C(\C)c1ccoc1,"[None, None, None, 108.055167273025, None, None, None, None, None, 82.2231317790402, None, None, 92.5462823380157, None, None, 118.738507998018, 117.891998357015, 116.765619702041]"
CN[C@H](C)c1ccoc1,"[83.6419296279894, None, None, None, None, None, None, None, None, 92.0480401920252, None, None, 95.0418856310284, None, 100.584045119018, None, None, 118.610496162021, 118.023147738005, 118.380200359031]"
CN[C@@H]1CNC[C@@H]1OC,"[83.3626881230167, None, None, None, None, None, None, None, None, 91.3169922070161, None, None, 95.6267240190143, None, 90.2037912410444, None, 94.3014250110431, 86.7368040160229, None, None, 94.8906559620179, None, None]"
CN[C@@H]1CC[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, None, 92.7583803800152, None, 95.1912327730081, None, 94.939601664037, None, None, 100.594085263029, None, None, 95.9065930330211, None]"
C[C@H](CCC#N)ON,"[None, None, 82.9981053940098, None, None, None, 56.684142988029, 101.155705818038, None, None, None, 97.0467768860317, None, 90.2583845240492, None, 81.4757685600366, None]"
OC[C@@H]1CNCC[C@@H]1O,"[95.563345609996, None, None, None, None, None, None, None, None, None, 93.3093332820153, None, None, 90.2075562949992, None, 93.7473345640152, 90.5451561370029, None, 98.7768191990154, None, None, None]"
CCCc1cc(CN)[nH]n1,"[89.2317798000016, 78.545301529909, 106.475727120018, None, None, 103.175657289038, 76.72740795704, None, None, None, 100.051917487042, None, None, 96.9162550139332, None, 88.4461385320233, None, 118.247168451046, 82.4540550910279, None, 99.2267431520209, None, 104.548646981068]"
C=CCC[C@H](C)C(C)=O,"[None, 100.264015529042, 75.2703320590091, None, None, None, 84.6936347119737, None, 109.371681155018, None, 105.560818998009, 84.410000644012, None, 98.2020209550399, None, None, 99.863664787018, None, None, 94.3528807490202, None, None]"
CC[C@H](C#N)OC,"[92.7100621869589, None, None, None, None, 87.8318072210049, 100.625460713021, None, None, 99.3560100060156, None, None, 96.9262951580148, None, None]"
Cc1c[nH]c2c1CC=CC2,"[108.857123774998, None, None, None, None, None, None, None, None, None, None, 89.1928742420642, None, None, 117.956631784031, None, 76.2498736080329, None, 108.240282428057, 108.685186309039, 74.7633047870408, None]"
C#CC1(N)CC1,"[None, 124.993517709992, 87.9020882290058, None, None, None, 131.278647853997, 96.1368888360104, None, None, None, None, None]"
COC[C@H](N)CO,"[None, 87.7747039020064, None, None, None, 98.362663258991, 95.568365682019, None, None, 94.8655556020099, None, None, 101.813335250018, None, 92.5381247210363, None, 108.159333767012]"
COC[C@H](O)OC,"[None, 86.9413719500058, None, None, None, None, 96.1199460930175, None, None, 95.8927878350203, None, None, 104.384867132017, 96.087943134027, None, None]"
CN(CC(=O)O)C(C)(C)C,"[77.5732900890446, 74.2098418490114, 86.0145411569916, None, 113.023783535, 75.0230935129913, 83.9607042000406, None, None, 93.9857879840196, None, None, 90.5821791679808, None, None, 99.4338211220332, None, None, None, None, None, None, None, None]"
CNCC(=O)N(C)OC,"[87.6379069400307, 79.9904547570057, 80.22890817701, None, 74.600152446989, 75.481802592046, 59.8969890680144, 54.4859789609787, 91.0666161160418, None, None, 98.1888432660375, 76.5140548970437, None, 93.1016278030047, None, None, 96.9896735670332, None, None]"
CCn1c(C)nnc1N,"[None, 69.7469978410074, None, 111.884854700022, None, None, None, 113.735378741059, None, 100.264015529042, None, None, 94.14329274305, None, 89.6151877990323, None, None, 84.9760137620455, None]"
CC#CCCCC(=O)O,"[125.81994706301, None, 124.902528904936, 78.5823245609939, 87.9868019440059, 95.991934256984, None, 111.703504598981, 90.213831385019, None, None, None, None, None, None, 93.1085304020229, None, None]"
CCC1(CO)CCC1,"[87.7627812310008, 87.6284943050188, 85.3544016890175, 94.9854098209927, None, None, None, None, 99.4074657440284, None, None, 95.8745900740306, None, 93.6638758670119, None, 102.428294070035, None, None, 97.8587735320148, None, None, None]"
CON(C)CCC(C)=O,"[54.5819878379503, 55.2132618919617, None, 67.3976041449822, 79.8235373629634, 84.5191872099861, 85.2577653029762, None, 95.2615137809376, None, None, 95.4729843139744, None, None, 93.7109390419645, None, 91.3471126389757, None, 95.1165592019826, None, None]"
COC(OC)[C@H](O)CC#N,"[None, 88.1819572430839, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN1CC[C@@H]1C(=O)O,"[85.4020923730041, 84.249985848988, None, None, None, None, None, 112.083147543985, None, 100.243307732023, None, None, 92.7521052900311, None, 94.6892255730271, None, 100.672523888009, None, None, None]"
CC(=O)CN(C)CCO,"[83.1323923200274, None, 75.2646844779877, 72.3831631500219, 78.9036091690031, 81.1438162990186, 80.6261213740059, 96.212817424997, 94.4921877470252, None, None, 81.8754917930262, None, 91.8704551450098, None, None, 90.6286148340062, None, 91.1274844890308, None, 105.755346788017]"
CN(C)/C=C(/C#N)C1CC1,"[63.7461292740341, None, 99.085553626985, None, None, None, 101.389139165983, None, None, None, 90.5545687720505, None, None, None, None, None, 101.611904861027, 93.5634744270514, None, None, None, None]"
N#C[C@H](C=O)C1CC1,"[None, None, None, None, None, None, None, None, None, 89.9088620110043, 106.547890655014, None, None, None, None]"
CC/C(C#N)=C/N(C)C,"[77.0204546599779, 93.9713552769847, None, None, None, 100.352494297997, 70.5081662580118, None, 100.732137243001, None, None, 85.5451644250353, None, 102.864412825004, 90.0782894410046, None, None, None, None, None]"
C[C@]1(N)C[C@H]1CO,"[None, None, None, None, None, 96.2096798800406, None, 97.9792552600316, None, None, 94.638397343977, None, 109.759481717038, None, None, 89.8417185480311, None, 107.061193017038]"
C=CCCOCC=O,"[None, 100.487408732977, 73.0188297669865, 86.6840932599777, 76.7368205919806, 78.9230619479897, None, 109.498437972984, None, 106.501454988988, 85.860173942989, None, 94.3340554789964, None, 80.3155044190054, None, 87.3542728719978]"
CC(=O)C(C)(C)CC(C)C,"[82.9265693679763, None, 78.25099980901, 75.0224660039572, None, 74.0190791129937, 84.5562102409996, 87.0154180119972, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC=C[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 92.5117693430315, None, None, 91.7004002060468, None, 84.9791513070375, None, 108.575372234031, 109.617037174041, None, 91.7926440290279, None, None]"
CCNCCCCCN,"[82.2676849180347, 84.2669285919809, 82.6667806420259, 80.5740381270304, 87.586451202018, 87.7125805109849, 81.0904780340106, 86.5529438790234, 100.373829604014, None, None, 90.2019087140135, None, None, 90.2282640920183, None, 97.5192911630158, None, 94.0391262490276, None, 97.4753655330197, None, 90.3958089949876, None, 98.608646787012, None]"
C=C(C)N(CC)C(C)C,"[None, 93.6268528359984, 90.1353927600387, 69.4947392230022, 80.3550374859769, None, 79.790279385976, None, 110.144772243028, None, 91.3533877290312, None, None, 91.2598888880176, None, 99.7657733830155, None, None, 90.5595888440378, None, None, None, None, None, None]"
C/C=C/N(CC)C(C)C,"[100.269035600958, None, 93.0727623889706, 65.4736615509529, None, 65.2094802619778, 78.81387538198, None, 83.0765440189901, None, None, 107.085038359013, 103.056430578983, 89.3986971940082, None, 99.4011906540085, None, None, 88.3564047450002, None, None, None, None, None, None]"
CC[C@@H](CC(C)=O)C(C)C,"[88.3018114619953, None, None, 82.2036789999823, 84.5474251149861, None, None, 85.7829903360055, None, 99.2355282780344, None, None, 96.4324455750132, None, None, 88.341972038001, None, 95.1529547239977, None, None, 93.6318729080214, None, None, None, None, None, None]"
CN(C)C1=CC=C(C#N)C1,"[None, None, 105.424649544996, None, None, None, None, None, None, None, 90.52821339401, None, None, None, None, None, 116.079124855991, 114.642129246017, 72.1101967350334, None]"
CN(N)CCCC(C)(C)C,"[61.9476884799733, None, 62.0888780049736, 76.820906798018, 86.658365391007, 83.0702689290059, 85.9668504729694, None, None, 88.8684520890272, None, None, 76.5855909230414, None, 89.098120382911, None, 95.444118899976, None, 97.3906518180195, None, 99.7739309999949, None, None, None, None, None, None, None, None]"
CNCCCC(C)(C)C,"[82.3586737229834, 82.9020965169668, 79.2876446770323, 87.4189062990486, 83.8916782100366, 86.0471716250163, None, None, 91.321384770005, None, None, None, 90.7014058780365, None, 95.8582748400361, None, 97.2908778870218, None, 100.08894051802, None, None, None, None, None, None, None, None]"
C#CCCC(=O)NCCO,"[None, 124.837895477993, 75.3632033910244, 90.8350652949844, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCOc1ccncc1,"[88.755500469027, 82.0687645650019, 78.915531839973, 104.012754294994, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@](O)(C#N)CC,"[None, 86.5159208480812, 89.952160132109, None, None, None, None, None, 91.4970872900964, 99.7293778611074, None, None, 97.1829463391159, None, 97.2557373831105, None, 98.3375628991257, None, 105.37946889711, 98.1844507031199, None, 99.2618836561106, None, None]"
CN1C[C@@H](O)C(O)[C@H](O)C1,"[84.4476511839526, None, None, None, None, 102.991169643005, None, None, None, None, 92.8995699050155, None, None, None, None, None, None, 96.859151695006, 108.833905941878, None, None, None, None]"
COC(=O)OCCC#N,"[95.1008714770222, 105.361271136013, None, 104.429420271012, 94.3861387260432, 82.2764700440126, None, None, 99.0617082850452, None, None, 98.2955197960178, None, 93.7837300859947, None]"
CN(C)C(=O)N1CC=CC1,"[82.3279257820253, None, 86.5642390410306, None, 84.4539262740081, None, None, None, None, None, 91.6401593420206, None, None, None, None, None, 77.7307948480393, None, 114.212913089923, None, None, None]"
OCCCc1ncccn1,"[98.4109814520117, 89.8887817230193, 83.3338227090182, 102.772169002023, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1C[C@@H]1CCO,"[86.5730241670084, None, None, None, None, 84.0102774109868, 95.8909053079894, None, 99.8078164860163, None, None, 95.0381205770023, None, None, 108.13172337101, None, None, 96.2680382170003, None, 93.4178923389909, None, 103.486274244003]"
COC(=O)c1oncc1C,"[96.9695932790839, None, None, 110.971829105116, None, None, None, None, 114.073606092132, None, None, None, None, 116.011353884091, 89.4978436161146, None, None]"
CCc1[nH]c(=O)oc1C#N,"[74.8793939519974, 114.160829842983, None, None, None, None, None, None, None, None, 100.481761152027, None, None, None, None, 87.6391619579919]"
CCN1CCC[C@@H]1OC,"[82.0806872360075, None, None, None, None, None, None, None, None, 100.138513729002, None, None, 91.1582324299889, None, 90.5338609749958, None, 95.9229082670156, None, 96.7236097509915, None, None, 94.4501446439886, None, None]"
CNc1ccc(C#N)cn1,"[84.1395442649815, 107.178537200098, None, None, None, None, None, None, None, None, None, None, None, 96.4431132280577, 112.828000726995, 112.016004081048, 106.901805731048]"
C[C@H](N)C(=O)OCC1CC1,"[None, None, None, None, 100.842578827008, None, 97.2908778869861, None, None, None, 101.09609246301, None, None, None, 101.062834486022, None, 95.4014482880124, None, 105.909086493021, None, None, None, None]"
C[C@H](N)C(=O)OC1CCC1,"[None, None, None, None, 99.3509899339926, None, None, None, None, None, 101.099857517, None, None, None, 101.108642643049, None, 97.771549781021, None, None, 99.3120843760552, None, None, None]"
CCCc1ccc(CO)o1,"[89.8197557330152, 73.3896875859776, 110.317337217985, None, None, None, 106.455019322999, 79.5154304439922, None, None, 100.011129402038, None, None, 97.6454204720184, None, 84.0410253520519, None, 118.129196759023, 118.180024988037, 80.020575189001, None, 103.956278485029]"
NCCC#CCCN,"[None, None, 124.145125541994, None, None, None, None, 98.3212476649885, None, 90.2602670510088, None, 87.8914205759971, None, None, None, None, None, None, None]"
C=C(C)OC(=O)[C@H](C)N,"[None, 103.836424266011, None, None, None, None, None, None, 112.984877977027, None, 89.8172456970216, None, None, None, 101.219711736019, None, None, 101.398551801031, None]"
C#C[C@@](C)(N)C(=O)O,"[None, None, None, None, None, None, 110.848209832, 131.815795558032, 102.253219059013, None, None, 101.608767316035, None, None]"
Cc1nnno1,"[118.493779487994, None, None, None, None, None, 94.3955513610195, None, None]"
Cc1ccc(N)c(CN)c1,"[103.016270003048, None, None, None, 105.363781172043, None, 95.3179895910091, 75.563378762054, None, None, 88.5101444499331, None, None, 110.889625426038, 111.352099559048, 89.4758808010274, None, 80.3776278100269, None, 97.7539795290296, None, 110.486137139022]"
COCC1=NNC(=O)C1,"[85.5313592269631, 69.2851512169963, 100.697624247981, None, None, None, None, None, None, 96.2423103480296, None, None, 78.2497447909775, None, 101.185826250033, 78.4317224010174, None]"
CN(C)[C@@H]1COCCO1,"[None, None, None, None, None, None, None, None, None, 93.1085304019873, None, None, None, None, None, None, 93.867188782998, None, 95.7139477700081, None, 95.2426885110208, None]"
C=C[C@H](O)C(=O)CC,"[None, None, None, None, None, 85.9649679459741, 84.108168815025, 109.704888434033, None, 108.701501543034, None, 106.166992692012, 88.8082112250366, None, 100.503723967007, None, None]"
CCCC[C@H](N)C(=O)NC,"[89.1978943140158, 86.5322360820044, None, None, None, None, None, 99.3591475510433, 99.4815118059484, 98.9493841740078, None, None, 97.051796958019, None, 96.271175762028, None, 96.4688410969927, None, None, 98.1819406670549, None, 108.653810859047, 91.9539138420488, None, None]"
CC#C/C=C(/C)C(C)=O,"[124.971554895012, None, 135.604694899989, None, None, 92.9698509129807, None, None, 86.0371314810059, None, None, None, 85.5972476720108, None, None, 94.591961678023, None, None]"
CCOCC1CCNCC1,"[87.3630579980113, 86.1293753039514, 86.7217437999896, 85.6022677439981, None, None, None, None, None, None, 101.30379794202, None, None, 93.6036350030214, None, 93.9876705110148, None, 97.1446682899985, None, None, None, None, 96.0415074680015, None, None, None, None]"
C/C(O)=C(/O)[C@@H](C)O,"[105.968072339015, 111.580512835006, None, 111.186437183002, None, None, None, 85.2809831360245, None, None, 69.8222989209956, 66.6125903860023, None, 100.487408733013, None, None, 103.840816829]"
OCCN1COC1,"[None, None, 80.7597807909895, None, None, None, None, None, 92.3850125249948, None, 93.2453273639986, None, 92.2789635040129, None, None, None]"
C=C=C(CC=C)C(C)=O,"[None, None, None, 89.9258047539972, None, None, None, None, None, None, 78.5007483909858, None, 106.871057790018, 109.527303387018, None, 95.0833012249952, None, None]"
CCN(O)C(=O)CN(C)C,"[82.6485828809648, 75.7397087909655, 73.9318553619999, 77.2507504629672, None, 82.1905013110869, 78.993970464989, 81.5636198199932, None, 101.259244803026, None, None, 90.6292423430046, None, 77.3693496640244, 87.9472688769987, None, 93.9217820660028, None, None, None, None, None]"
NCCCCC1CC1,"[None, 80.7528781920069, 87.8173745140056, None, 96.7367874399939, None, None, None, 98.2723019630051, None, 90.6235947620189, None, 97.1540809250104, None, 96.4079727240037, None, 95.8068191020233, None, 104.438205397025, None, None, None, None]"
CCCCn1[nH]ccc1=O,"[88.8082112250366, 88.6318811959824, 83.0332458979924, 69.8737546589727, None, None, None, None, None, None, 100.045014888024, None, None, 96.5184143080102, None, 97.8826188740259, None, 92.3040638640565, None, 71.1551280370548, 114.735000578067, 119.73938485306]"
CCCn1[nH]ccc1=O,"[90.4039666120027, 82.8318155089659, 70.0375345079872, None, None, None, None, None, None, 99.7500856580194, None, None, 97.9347021210014, None, 92.6535863769945, None, 71.1664231990263, 114.778298699029, 119.759465141009]"
C#CCNC(=O)CC#N,"[None, 115.632965957012, 88.5979957099966, 102.543128216995, None, 81.8146234199658, None, None, None, None, None, None, None, None]"
Cc1cc(=O)cc(CO)o1,"[107.039230202022, None, None, None, None, None, 100.374457112977, 82.6761932770021, None, None, 90.6261047980126, None, None, 115.139743882902, 115.184297021967, 79.2217562319846, None, 104.292623309036]"
COCC(CO)COC,"[None, None, 86.1557306820275, 88.3331869119161, 97.5136435819944, None, None, None, None, None, None, None, None, 97.358648859029, 92.797285938024, None, 105.910341510983, None, None, None, None, None]"
CC1(C)CO[C@H](CO)C1,"[86.53223608204, None, None, None, None, None, 98.4254141590109, None, None, None, None, None, None, None, None, 93.3319236060296, None, None, 93.1330032530325, None, 104.934565016021, 97.3115856840052, None]"
C=CCC[C@H](CC)CO,"[None, 99.5662255210199, 73.4060028200077, None, None, 87.6994028220181, None, 94.9339540829799, 109.197861161993, None, 105.441592287989, 84.2769687359912, None, 95.0933413690055, None, None, None, None, 99.0184101640119, None, None, 92.6504488320024, None, None]"
C#CC[C@H](N)CC(=O)O,"[None, 126.877927237014, None, None, None, 96.896802235018, None, 112.061184729005, 131.584872246044, 91.8553949290122, None, None, 103.310571724019, None, 95.9448710820315, None, 112.317835910035]"
NCCCc1cc[nH]c1,"[86.6715430800094, 81.3301864719405, 77.7816230769823, 107.064330561994, None, None, None, None, None, 98.0752641370032, None, 90.7986697730049, None, 98.1844507030129, None, 87.9102458459852, None, 117.448977002993, 117.691822985986, 94.716835968993, 118.122921669003]"
CCCNC(=O)CCN,"[90.2803473389581, 82.2689399359959, None, 98.9343239580102, None, 87.8393373289859, 78.4166621849841, 86.2373068519999, 99.9483785020181, None, None, 97.5086235100071, None, None, None, None, 92.8801171260289, None, 87.9930770340258, None, 95.9869141849967, None]"
C=C(C#N)CCC(C)=O,"[None, None, None, 96.5504172670008, 72.2626814220051, None, 86.399831682982, None, 111.719819833011, None, None, None, 91.3333074410105, None, 94.5016003820014, None, None]"
C=CCN1CCN=C1C,"[None, None, 61.8391294229977, None, None, None, None, None, None, 109.414979276016, None, 105.254594605997, 74.7024364140162, None, 89.0931003110307, None, 84.1784498230259, None, 93.6977613529977, None, None]"
COCO[C@H](C)C(=O)O,"[84.1633896070283, 88.7065547670079, 88.8433517289835, None, None, None, None, 108.400924732008, 96.7449450570447, None, None, 94.5756464440285, None, None, 101.803295106008, None, None, None]"
CCN1CCC(=NO)CC1,"[81.6684138229426, 80.8212766729769, None, None, None, None, 64.5587534290156, None, None, None, 99.3578925330108, None, None, 90.9066013210178, None, 91.2849892480255, None, 84.9948390320336, None, 82.330435818019, None, None, None, None]"
CCCCOCOC=O,"[89.0956103470244, 88.6827094249967, 87.6102965439934, 85.4453904939661, 90.0833095129562, 95.7227328959859, 97.6673832869986, None, 100.327393937989, None, None, 96.8484840419973, None, 98.3871361100006, None, 94.9245414480393, None, 96.1889720830216, None, 97.7903750510091]"
Nc1cccc(CO)c1N,"[105.752209243025, None, None, None, None, 100.963688064023, 86.0547017330329, None, 108.604865157028, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)/C=N/CN(C)C,"[83.7856291888763, None, 92.6102882559968, None, 75.5106680060087, 70.1818615779795, 80.3293096170419, None, 90.712701040008, None, None, None, None, None, 97.0913300250262, 79.7695715890283, None, 93.6983888619961, None, None, None, None, None]"
C[C@](O)(NO)C(=O)O,"[None, None, None, 67.3235580829907, None, None, None, None, None, None, None, None, None, None]"
CC1(CN)OCCCO1,"[88.1279914690062, 78.5421639849883, 88.0156673580044, None, None, None, None, None, None, 104.058562452021, None, None, 90.0023608520179, None, None, None, None, None, 100.181811849999, None, None, None]"
C/C=C/[C@@H](C)CCC#N,"[101.865418496993, None, None, None, None, None, None, None, 86.9758849450257, None, None, 106.740535918027, 107.051780382026, None, 100.732137243037, None, None, 99.0573157220207, None, 92.4690987310322, None]"
C[C@H]1C=CN=C2C[C@@H](C)N21,"[None, None, None, None, None, None, None, None, None, None, None, 100.744687423041, None, None, None, 111.820848782041, 107.699369670031, 95.7440682020391, None, None, 99.8159741030671, None, None]"
CCCC[C@@H]1CNCN1,"[89.5919699659126, 87.3549003809605, 88.0627305329926, None, None, None, None, None, None, 100.043759870027, None, None, 96.6137956760191, None, 96.9338252660315, None, 97.812337866025, None, None, 90.1579830840174, None, 90.0814269859966, 88.8031911530136, None, 90.4648349849917]"
C#C[C@H](O)c1cccn1C,"[None, None, None, None, None, None, None, None, 79.6484623520487, None, 131.656408272006, None, 106.122439553018, 117.637229703017, 117.686175405036, 117.632209631029, 93.0520545919872, None, None]"
OCCCNCC1CC1,"[None, 89.6591134289928, 84.6541016450021, 86.3370807829977, None, 91.6520820129904, None, None, None, 104.966567975011, 91.6533370309873, None, 99.4677066080189, None, 90.842595403001, None, 94.3717060190083, 91.014532868995, None, 105.500578134018, None, None, None, None]"
C=CN(CCO)C(C)=O,"[None, 106.279316803014, None, None, 97.1992615730034, 82.8769961570302, 88.3118516060057, None, 110.361890357015, None, 105.670005564019, 94.7507214550502, None, 91.4995973260187, None, 105.986270100041, 98.0526738130246, None, None]"
C[C@@H]1CC[C@H](CO)CN1,"[None, None, None, None, None, None, None, None, None, 100.713939482011, None, None, None, 97.9679600980244, None, 96.7493376200336, None, None, 92.8311714240098, None, None, 90.0895846030117, None, 94.5605862280308]"
Cc1cc(CC#N)n[nH]1,"[111.80202351191, None, None, 100.498703894984, None, None, None, None, None, 89.8812516150027, None, None, 119.910694810019, 83.0307358619987, None, 105.218826593016]"
CCC1(N)CCC1,"[89.7475921980547, 82.1352805190123, 88.428568280032, None, None, None, None, 99.4582939730427, None, None, 97.3285284270337, None, 98.3783509840227, None, None, None, 98.1053845690342, None, None, None]"
C[C@H](N)c1ccn(C)c1,"[None, None, None, None, None, None, 80.6248663559734, None, None, 100.512509093021, None, None, None, 98.9198912510109, None, 117.027918464021, None, 92.3605396740209, None, None, None]"
Cc1cn(CCN)cn1,"[108.446732889035, None, None, None, 76.1532372220272, 87.2413212520333, None, None, None, 90.6336349060292, None, None, 118.449226349035, 92.834936478036, None, 91.0258280310378, None, 98.5333457070238, None, 114.93956851205]"
Cc1cncn1CCN,"[111.57110020003, None, None, None, None, None, 76.0484432190064, 87.0323607550258, None, 87.5688809500267, None, None, 115.364392105012, 114.872425049041, 92.6573514310206, None, 91.1557223940309, None, 98.6657501060105, None]"
CCn1cncc1CCN,"[85.9191597889828, 80.9003428069913, None, None, None, None, 111.70601463501, 70.0776950839928, 88.2120776750079, None, 100.403322527011, None, None, 93.0539371189824, None, 114.980984106017, 114.991651759026, 87.4163962630193, None, 91.4782620200013, None, 99.4250359960197, None]"
Cc1cnc(C)n1CCN,"[111.328254217037, None, None, None, 109.259357044052, None, None, 75.4203067100229, 87.2858743910278, None, 86.8899162120644, None, None, 115.309798822043, 88.6149384530252, None, None, 94.992939929045, None, 90.6148096360411, None, 98.5791538640508, None]"
Cc1cn(CCN)c(C)n1,"[108.355744083979, None, None, 77.5701525439812, 75.5878516129922, 87.2645390850103, None, 109.382348808027, None, None, 90.2088113130317, None, None, None, 92.066865462049, None, 90.6643828470229, None, 98.5446408689953, None, 88.9004550480177, None, None]"
Cn1cncc1CCCN,"[79.9465291269739, None, None, None, None, None, 76.7757261499894, 82.5601041120098, 88.7994260990231, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC/N=C(\C)N,"[90.1818284259928, 74.9666177029912, 78.856545994015, None, 89.8222657689732, 96.7819680880225, 99.6898447940288, None, None, 98.0325935250039, None, 84.1477018820322, None, 94.9446217360243, None, None, 97.2764451800225, None]"
CON(C)Cc1cnc[nH]1,"[52.5971768710034, None, 68.2045807189779, 55.1743563339885, 106.971459230014, None, None, None, None, None, 95.3437174600154, None, None, 95.3914081440377, None, None, 85.4686083269789, None, 115.78921569801, 115.137861356013, 95.4365887920307]"
N#CCNCCN,"[None, None, 74.0686523240112, 85.4679808179804, 76.0873487769796, 85.9229248430089, 80.7660558810093, None, 94.536740885984, 90.9317016809901, None, None, None, 97.8644211130005, None]"
CC(=O)CC(C)(O)O,"[88.190114859992, None, 87.4553018209924, 84.7337952880149, 87.5312304100147, 103.184442415016, None, 95.0167852710205, None, None, 94.9490142990132, None, 101.958917338007, None, None, None, None]"
CCO/N=C/c1ccco1,"[None, 73.9199326909586, 55.3224484579357, None, 122.074345841979, None, None, None, None, None, 101.450635048006, None, None, None, None, 105.934186852994, 119.086147984032, 118.409693281993, 118.061425787016]"
CC(=O)C(=O)C(C)(C)O,"[None, None, 73.1129561169985, None, None, None, None, 84.9176554249788, 93.3940469970155, None, None, None, None, None, None, None, None, 107.435188380985]"
N=C(N)CCCCCO,"[None, 100.596595299022, 96.5886953160111, 85.7453397959936, 88.101636091037, 90.0695043150267, 85.8269159660373, 96.6125406579152, 94.9257964660362, 102.583916302034, None, 91.5767809330379, None, 93.3595340020313, None, 93.018169106037, None, 95.670022140012, None, 90.1918685700388, None, 103.84709191902]"
C[C@@H]1CC=C[C@](C)(O)C1,"[None, None, None, None, None, None, None, None, None, 100.541374507019, None, None, None, 83.5929839260416, None, 107.337296977018, 109.327755525022, 101.420514616047, None, None, None, 97.7677847270305, None]"
C[C@@H]1C[C@H](O)[C@@H]2O[C@]2(C)C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.635500856995, None, None, None, 98.8094496669687, None, None, 105.901556385005, None, 99.0679833749937, None, None, 95.5564430110134, None]"
C#CCC[C@H](O)CC,"[None, 124.315180480993, 79.6992905809917, None, None, None, 89.9973407799949, 131.430505032006, 87.7301507630118, None, 100.511881584022, None, None, 104.317723669009, 97.5368614150071, None, 99.2493334759996, None, None]"
C=CCOC(=O)CCCO,"[None, 98.5910765350207, 80.3468798689975, 102.166622816911, None, 94.8172374089892, 87.7433284520143, 87.9353462059932, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C(C)(C)CCN,"[76.1808476179575, None, 73.8371015030251, 79.3039599109911, None, 79.8938183709643, 79.8699730290245, 86.0164236839512, 89.7858702470295, None, None, None, None, None, None, None, None, None, None, None, 96.1494390160144, None, 90.3870238690098, None, 99.5053571479952, None]"
CN(C)C(C)(C)CC#N,"[78.2579024079926, None, 75.0425462920135, 83.1279997569672, None, 76.0791911600001, None, None, 89.8323059130192, None, None, None, None, None, None, None, None, None, None, None, 91.2121982039953, None]"
C[C@@H]1[C@@H](N)[C@@H](O)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 99.8140915760361, None, None, None, None, 98.4065888890228, None, None, 104.126960932991, None, 103.628718787036, None, 106.239783736007]"
CO/C=C/CCCCCO,"[62.3361165509914, 100.856384025009, None, None, 74.3573064639958, 86.8736009779629, 87.8004317709414, 85.7114543100078, 94.9772522039776, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@@H]2C[C@H]1C(=O)O2,"[None, None, None, None, None, None, None, None, None, None, None, 96.1425364169961, None, None, None, 92.7433201640176, None, 95.0224328520062, None, None, 97.4992108749952, None, None]"
C[C@@H]1CN[C@@H](N)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.676916450962, None, None, None, 92.2375479100104, None, 93.7636497979027, None, 101.837180591993, None, None, 104.199124468023, None, 105.554543907989]"
CC[C@H](CC(C)=O)OO,"[91.0471633369839, None, None, 85.2326649430395, 86.347120927008, None, None, 46.8642546470314, 100.401440000016, None, None, 97.7972776500273, None, None, 91.3678204360304, None, 94.9157563220259, None, None, None]"
CCC[C@H](C)[C@H](O)C#N,"[88.1781921890221, 86.9206641529868, None, None, None, None, None, None, 99.3127118850179, None, None, 95.9323209019918, None, 96.9055873609958, None, None, 99.123204166997, None, None, None, 105.447867378009]"
N[C@H]1CC=C(CO)C1,"[None, None, None, None, None, None, None, None, 98.212688608013, None, None, 83.7774715720039, None, 112.191706601032, 80.1203491200344, None, None, 85.0914754180036, None]"
CC1=NC(=O)N(C)C1=O,"[107.462798776987, None, None, None, None, None, None, None, None, 89.2330348180341, None, None, 95.0833012250309, None, None]"
Cc1cc(CC#N)on1,"[110.485509629988, None, None, None, None, None, None, None, None, 93.0495445559935, None, None, 121.872915452988, None, None]"
CCN=C=CC(=O)N(C)C,"[83.6871102759823, 58.6469911399957, None, None, None, None, 89.6672710460079, None, None, 101.326388265999, None, None, 89.462703112025, None, 99.7563607480036, 91.0992465840308, None, None, None, None, None]"
COCCN(C)CCO,"[84.8592970879834, 83.9933346680296, 77.6799666189893, 78.423564784038, 78.4292123650238, 81.169544168025, 80.7258953050037, 97.2017716090327, 95.8582748400361, None, None, 92.2877486300264, None, 89.9860456180234, None, 90.7233686930167, None, None, 91.6690247559477, None, 92.1164386730665, None, 106.867292736028]"
C#CCC1(CO)CCC1,"[None, 124.278157450015, 79.3999687880341, 87.3781182140089, None, None, None, None, None, 131.387834420042, 86.7543742680142, None, 94.2223588770287, None, None, None, None, 98.0470262320388, None, None, None]"
OCCCn1ccnn1,"[97.1942415009804, 88.6808268980015, 86.6138122519768, None, None, None, None, None, None, 103.065843213995, 93.4988410000006, None, 99.8247592290092, None, 93.5735145709904, None, 119.772642830011, 117.386226103008]"
CN(C)C(=O)CCC=O,"[92.8681944549877, None, 93.6387755070396, None, 85.9266898970351, 81.3207738369999, 85.9819106890384, None, None, None, None, None, None, None, 94.9452492450227, None, 89.7576323420294, None, None]"
COC(=O)C1=CCOC1,"[94.6785579200183, None, None, 110.595951214066, None, None, None, None, None, None, None, None, 115.47671621605, 72.3775155690718, None, 79.0046381180691, None]"
NCCCN(CO)CO,"[86.4914479970003, 80.0532056569899, 81.6000153419726, None, 80.3337021799951, 91.8484923299939, None, None, 97.6774234310089, None, 90.1228425799991, None, 96.3263965539956, None, 84.6233537040084, None, 90.8764808889868, None, 103.194482558991, None, None, None]"
NCCNCCNCO,"[87.3046996610159, 74.9132794379832, 79.0272284419764, 81.7713252989681, 74.477788191977, None, 82.639797754987, 91.4826545829902, 99.2342732600019, None, 89.9578077129877, None, 89.8392085120018, None, 93.1530835410175, 90.1033898010125, None, 87.9052257739979, None, None, 92.4898065280156, None, 101.722973953996]"
NCCCCN(CO)CO,"[86.9520396030502, 81.3979574440191, 87.282736846, 81.8315661629944, None, 79.3692208470047, 90.7315263099961, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(CO)CCO,"[83.1612577339902, 79.019070824997, 79.7902793860117, 92.3454794579876, None, 81.4205477679977, 97.005988800992, 99.1470495090081, None, None, 88.9644609659988, None, 92.1346364339849, None, 102.824252248998, 86.8434805460033, None, 92.4596860959846, None, 105.942344470009]"
O=CCCCn1cccc1,"[None, 86.6106747069847, 85.0237044459964, 84.5091470660114, 84.7017923290244, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=CCO[C@H](CO)C1,"[101.41486703499, None, None, None, None, None, 98.1311124378979, None, None, 88.3193817140223, None, None, 110.36000783002, 79.539275786039, None, None, 93.9010742690195, None, 106.101731756034, 87.4565568390249, None]"
COCCCC(=O)N(C)C,"[85.7704401560016, None, 87.3699605970295, 88.0037446869988, 85.5150439930043, None, 92.3479894940169, 92.3235166430074, None, 95.053808302034, None, None, 94.462694824064, None, 99.0905736990437, None, 93.684583664031, None, None, None, None, None, None, None]"
COCCCC(N)=O,"[85.6104253610132, 86.4387372409907, 86.831557874962, None, 87.6636348090014, 101.092954918018, None, 94.4921877469895, None, None, 93.9757478400093, None, 96.0277022700007, None, 92.6466837780119, None, 114.164594897009, None]"
CC(C)(C)NCCC(N)=O,"[81.0942430880011, None, None, 78.3344585059776, 81.9005921529985, None, 87.1246045780426, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/C=C(\COC)C(C)=O,"[66.8610839499813, 100.404577545008, None, 102.01602065697, 71.5303784189991, 85.2075645830316, None, None, None, 97.6083974410048, None, None, 107.354239720011, 83.4298315860255, None, 96.0948457329739, None, None, 94.5969817500459, None, None]"
CC[C@H](O)CCN,"[90.5828066770149, None, None, None, 85.5570870960052, 89.2976682450136, 99.8737049310283, None, None, None, None, None, 106.187072980033, 99.5066121660277, None, 91.0823038410379, None, 99.4357036490284, None]"
Cc1ccc(C)n1CC#N,"[110.965554014989, None, None, None, None, None, None, None, None, None, 86.2743298830135, None, None, 117.563811150024, None, None, None, None, 83.342607834996, None]"
CN1C=CC=C2CCN=C21,"[65.8915825450035, None, None, None, None, None, None, None, None, None, None, 92.1955048070452, None, None, 112.220572015031, 114.471446798019, 110.399540897027, 76.7669410240472, None, 81.6991617640433, None]"
CN1CCc2cccnc21,"[78.8377207239911, None, None, None, None, None, None, None, None, None, None, 90.3286655320145, None, None, None, None, 83.0257157900114, None, 110.34996768601, 113.190073420009, 106.633859388011]"
C1C2CN(C2)CN2CC1C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4308123940252, None, None, None, None, 96.3565169859909, None, None, None, None, None, None]"
OCc1ccoc1CO,"[85.3625593059969, 106.816464507013, None, None, None, None, 107.809183745004, 80.5796857079805, None, 103.107258808033, 80.5972559600075, None, 118.437303677994, 117.841170128001, 80.9417584009937, None, 105.774799567004]"
COCc1ccoc1CO,"[85.1893668220418, 76.0189502960096, 106.869802772021, None, None, None, None, 108.271030369015, 81.0340022240105, None, 97.558824230023, None, None, 85.8739791410255, None, 118.259091122016, 117.834895038053, 78.9249444750206, None, 105.280949984002]"
OCc1coc(CO)c1,"[84.6484540640164, 105.798017400016, None, None, None, 106.70100285102, 80.1649022589933, None, None, 103.865289679974, 85.1435586650148, None, 117.903293519023, 80.1103089760241, None, 104.759490004999, 118.771138466007]"
CC1=CC(=O)C[C@@H](C)N1,"[102.23627631602, None, None, None, None, None, None, None, None, 90.467345021021, None, None, 114.709900218024, 92.9158851390099, None, None, 100.208167228004, None, None, 90.6430475410055]"
C=C1CN1CCCCO,"[None, None, None, 74.1866240160343, 86.7386865430182, 91.4801445470322, 88.5509325350084, 97.7546070379924, None, 108.875321536023, None, 102.128972277041, None, 96.6872142290121, None, 96.6520737250295, None, 96.6847041930184, None, 91.7907615020327, None, 105.627334952019]"
COC=C1CCC(C)CC1,"[57.2219182010267, 98.6801828130097, None, None, None, None, 88.6055258180489, None, None, None, 95.2966542849916, None, None, 106.723593175034, None, None, None, None, 95.5432653220467, 100.29288094304, None, None, None, None, None, None]"
C[C@@]1(C=O)CCC=C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.200009610989, None, None, 85.6888639859935, 96.2981586489956, None, 80.7459755930243, None, 107.811693780998, 108.471833249007, None, 102.442726776998]"
C[C@H](NC(N)=O)C1CC1,"[None, None, 95.8802376550163, 99.1269692210231, None, None, None, None, None, 100.528824327015, None, None, None, None, 107.015384860011, None, 104.847341265027, None, None, None, None]"
C#C/C=C\C(=O)N(C)C,"[None, 137.165309782937, None, 95.5526779570229, None, None, None, None, 131.92937468703, 98.935578976007, 105.897163822016, 92.4552935330314, None, None, None, None, None]"
COCO/C=C(\C)C(C)=O,"[85.3569117249398, 90.0594641710164, 66.7914304510145, 100.221972426005, None, 106.423643872971, 98.8414526259949, 83.1543551350076, None, 97.0229315440205, None, None, 96.894919707987, None, 108.857123775033, 87.7790964649953, None, None, 96.0151520899967, None, None]"
C[C@H](N)c1ccon1,"[None, None, None, None, None, None, None, None, 101.118682786988, None, None, None, 100.503723967007, None, 119.80150824401, 116.889866484013]"
CC1(CO)CCNCC1,"[87.218730928019, 82.4992357390208, 93.9374697909989, None, None, None, None, None, None, 99.5066121660277, None, None, 92.2532356350065, None, 101.918129253003, None, None, None, None, 94.5260732330109, None, None, None, None]"
C=CCN(C#N)C(C)C,"[None, 94.0240660329943, 63.7925649399882, None, None, 78.5534591469954, 86.1990288029896, None, 109.859883156998, None, 107.722587503009, 80.1448219710083, None, 93.0495445559935, None, None, None, None, None, None]"
CCCCCN(C)C#N,"[89.468350692975, 87.9453863499678, 89.0491746809989, 84.4827916880066, 78.5628717819717, None, None, None, 100.166124125003, None, None, 97.2005165910002, None, 97.3893968000227, None, 98.2114335900161, None, 94.199141044016, None, 94.4884226930347, None, None]"
COc1cncc(C#N)c1,"[72.4471690679673, 102.956656648021, None, None, None, None, None, None, None, None, 97.2375396220138, None, None, 107.028562549013, 108.461793105033, 114.813439203012]"
CCN1C[C@H](O)[C@@H](O)C1,"[82.3185131470134, 81.3828972279857, None, None, None, None, None, None, None, 100.109648314968, None, None, 90.9354667350162, None, 89.7206093110159, None, None, 104.825378450011, None, None, None, None]"
CCOC(=O)C#CCOC,"[None, 94.4068465229909, 96.2975311399972, None, None, None, 119.710519439026, 70.2715953650027, 85.2094471100268, 101.594962118034, None, None, 95.9599312980291, None, 77.6115681380193, None, 95.9756190230252, None, None]"
C=C(C)/N=C/N(CC)CC,"[None, 91.5648582619966, 94.9270514839973, None, 93.8853865439877, 78.6369178439631, 80.9812914679653, None, None, 111.757470373023, None, 89.9044694480154, None, None, 96.8240111910234, 89.8906642500146, None, 100.39955747302, None, None, None, None, None, None, None]"
NC/C=C/c1ccco1,"[67.535656125026, 95.2979093030241, None, 125.759706198984, None, None, None, None, None, 101.562959159008, None, 71.0679042860253, None, 108.902931932025, 103.906077765013, 118.40279068301, 118.267248739031, 117.648524865024]"
O=C(O)[C@@H](O)CC1CC1,"[None, 111.172631985001, None, None, None, 99.7538507120099, None, None, None, None, None, 105.194981251041, 97.1383932000144, None, 104.405574929036, None, None, None, None]"
CC(C)CNn1cnnc1,"[87.9196584809971, None, 82.3291808000221, 73.5547224530246, 68.1167294590214, None, None, None, None, None, None, None, None, 95.6179388930365, None, None, None, 93.1311207260372, None, 83.4580694910612, 116.902416664053, None]"
NOC[C@@H]1CC[C@H](N)C1,"[None, 58.5133317230122, None, None, None, None, None, None, None, 82.2494871570093, None, 94.5781564800221, None, None, 95.38827059901, None, 96.3590270220203, None, None, 98.867180495037, None, 96.027074761038, None]"
C[C@@H]1C[C@H](ON)CCN1,"[None, None, None, None, 57.9404160060319, None, None, None, None, 100.922272470021, None, None, None, 100.465445918032, None, None, 82.6711732050148, None, 100.333669028044, None, 90.5890817670347, None, 94.9810172580394]"
CC(=O)[C@@H](N)C(C)(C)C,"[82.8876638100032, None, None, None, None, 84.8517669800381, None, None, 93.7962802660343, None, None, None, 99.4902969320332, None, 99.8178566300266, None, None, None, None, None, None, None, None]"
OC1[C@H](O)C=C[C@H]1O,"[None, None, None, None, None, None, None, None, None, 91.1281119980292, None, None, None, None, None, None]"
C=C(OC)C(=O)C(C)=O,"[None, 92.3611671830193, 67.7828946710081, None, None, None, 76.7286629750369, None, 114.240523486032, None, 97.5927097160445, None, None, 93.8878965800171, None, None]"
CCCc1cnc(N)o1,"[89.5555744440402, None, None, None, None, None, 115.514994265024, None, None, 99.6371340380192, None, None, 97.4126146329998, None, 83.0169306640336, None, 116.753069522002, 86.2435819420198, None]"
COCc1nnc(N)o1,"[85.9681054910375, None, None, None, None, None, 119.14764386602, None, None, 96.8786044740282, None, None, None, None, 93.3388262050479, None]"
COCc1cc(N)ncn1,"[83.7316634150125, 76.9558212329984, 95.918515703991, None, None, 110.225720904002, None, None, None, None, 95.2853591230201, None, None, 82.8299329820063, None, 114.135729482975, 102.720713264046, None, 106.15569752997]"
CCN(C)CC#CCO,"[81.6389209000171, 79.8084771469658, 79.7381961389649, None, 115.144763954996, None, 117.716923345994, None, 99.5668530300183, None, None, 90.9925700540147, None, 91.9162633020012, None, None, 77.9523055250151, None, 81.6276257380099, None, None]"
C[C@]1(O)CC=C(O)C1=O,"[None, None, None, None, None, None, None, None, None, 102.433314142022, None, None, None, 81.7757178619927, None, 113.629329720005, None]"
COCc1c(C)noc1C,"[85.9128846990343, None, None, None, 110.980614231022, None, None, None, 112.307168257026, None, 96.1632442139082, None, None, None, None, 93.2716827419677, None, None, 89.7055490950182, None, None]"
C=CC[C@H](N)CO,"[None, 101.193356358014, None, None, None, 99.310829357987, 110.450369126006, None, 105.663730474035, 85.9348475140145, None, None, 100.842578827008, None, 93.8565211300249, None, 105.447867378009]"
CCC(=O)c1cnc[nH]1,"[84.5223247550138, 87.1189569970212, None, 110.643641898017, None, None, None, None, None, None, None, None, 89.1439285400451, None, 114.916350679038, 115.819336130041, 100.415245198017]"
COCCn1cccn1,"[84.478399124982, 85.8582914159938, 80.2602836270022, 99.1319892929748, None, None, None, None, None, 95.8394495700123, None, None, 94.3020525200058, None, 92.4948266000029, None, 118.052013152004, 117.969809473033, 114.344689980018]"
CCn1cc(C=O)cn1,"[85.2903957709651, 102.292124616986, None, None, 107.279566149021, None, None, None, None, 101.803295106008, None, None, 91.5278352310188, None, 118.22144058204, 89.0234468120282, 115.102720852031]"
O=C1CC(CO)(CO)C1,"[None, None, None, None, 96.6062655680024, None, None, None, None, 93.5139012160339, None, 92.3774824170138, None, 104.79965058104, None, None, None, None, None]"
CCCN1CCCOC1,"[89.0014839970123, 80.0889736700066, 81.8497639240198, None, None, None, None, None, None, 100.712056955016, None, None, 96.8083234660273, None, 91.9438736980385, None, 91.4600642590115, None, 98.8351775360465, None, 95.3299122620146, None, 91.3665654180336, None]"
COC(=O)C[C@H](O)C1CC1,"[91.4914397090037, 100.848853917028, None, 95.084556242992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C(=N/O)C(C)(C)NO,"[97.4690904429999, None, 60.8909633240018, 87.7571336500151, None, None, 59.1590384839871, 68.1399472919984, 88.775580757012, None, None, 79.2311688670322, None, None, None, None, None, None, 88.9701085470202, 72.2193833010431]"
Cc1cc(CN)c(C)o1,"[111.816456218981, None, None, 100.813713413009, None, None, 111.935055420038, None, None, 86.1802035330371, None, None, 117.686802914034, 81.7788554070205, None, 98.9769945700094, None, 85.1950144030276, None, None]"
CC1(C)[C@@H](CO)C[C@H]1N,"[85.0011141220178, None, None, None, 93.9481374440076, None, None, None, None, None, None, None, None, None, None, None, 86.5071357220321, None, 101.852240808027, 96.6068930770365, None, None, 97.0022237470371, None]"
N[C@@H]1C=CC=C[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 97.9246619769911, None, None, 109.181545927999, 109.234884193007, 109.973462285997, 109.11440246499, None, 91.5353653389998, None, None]"
C=C(C)C(=O)[C@H](C)O,"[None, 97.7313892049797, 94.4689699140124, None, None, None, None, 108.630593025999, None, 89.3340637670287, None, None, None, 100.880856876018, None, None, 109.539853567022]"
CC(=O)/C(C=O)=C(/C)N,"[None, None, 105.386999004948, None, None, None, 98.5785263550167, None, 94.934581592014, None, None, 84.4074906079827, 94.4953252920172, None, None, 102.120814659991, None]"
CC/C=C/[C@H](O)C(C)=O,"[75.6907630889821, 99.9138655069983, None, None, None, None, 87.467224491998, None, 100.473603535012, None, None, 83.3118598940023, None, 106.332027559024, 108.691461399024, None, 106.409838675006, 94.7017757529954, None, None]"
C/C=C(\C)C(=O)[C@H](C)O,"[100.296018487997, None, None, 95.7999165030051, None, None, None, None, 83.3614331050199, None, None, 103.784341019, None, None, None, None, 100.833166191996, None, None, 106.894903131994]"
CC[C@H](C)C(=O)[C@H](C)O,"[90.5903367849959, None, None, None, None, None, None, None, 100.54513956101, None, None, 97.7163289890177, None, None, 100.002344275989, None, None, None, 100.333669028008, None, None, 105.521285931002]"
C/C=C(\C)[C@H](O)C(C)=O,"[101.153823291007, None, 101.140018093041, None, None, None, 89.1389084680221, None, 85.5526945330163, None, None, 106.062826198026, 87.655477192022, None, None, None, 106.23852871801, 94.7576240540327, None, None]"
COC(=O)[C@]1(C)CCN1,"[None, None, None, None, None, None, None, None, None, 98.3739584210338, None, None, 100.323001375035, None, None, 100.543884543048, None, 94.3880212530385, None, 95.1209517650428]"
N[C@H]1CC[C@H](N)[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 102.760873840016, None, None, 99.2719238000139, None, 98.3457205159981, None, None, 99.8856276019982, None, None, None, 100.012384419999, None]"
Cc1ccc(C(N)=O)n1N,"[112.887614082023, None, None, None, 112.573859582031, 101.113662715001, None, None, None, None, 87.8161194960088, None, None, 117.920236262015, 115.834396346003, 110.284706750032, None, 85.9574378379931, None]"
Cc1ccc(C#N)n1N,"[114.735000578032, None, None, None, None, None, None, None, None, 88.8922974310383, None, None, 118.202615312016, 118.15053206504, 88.0457877900353, None]"
CCc1cc[nH]c1C=O,"[77.279615877037, 107.304038999995, None, None, None, None, 111.306918911019, None, None, 99.9163755430276, None, None, 85.4353503500272, None, 117.684920387039, 117.470939818008, 98.0890693350397, 90.1843384620222]"
Cc1ccn(N)c1C(N)=O,"[106.937573743993, None, None, None, 61.760063289019, None, 112.067459818954, 99.6057585880271, None, None, 89.1495761210308, None, None, 117.967299437039, 119.045359899028, 84.4859292329987, None, 110.671879803053, None]"
Cc1cc(C#N)n(N)c1,"[109.497182955022, None, None, None, None, None, 65.423460831044, None, None, 90.8695782900399, None, None, None, 87.4709895460598, None, 120.732104091014]"
NCCOc1cccnc1,"[88.6883570060182, 81.4469031460382, 71.9031187649855, 102.971089354984, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NOCc1ccoc1,"[56.7010857310219, 46.3440496859893, None, None, None, None, None, None, None, None, 85.4830410340138, None, 118.636851540025, 117.747671287023, 118.018127666018]"
COC(=O)N1C=CC[C@H]1C,"[None, 99.2769438720369, None, 86.3226480760342, None, None, None, None, None, None, 98.0934618980643, None, None, 115.680029132036, 116.133718139032, 80.9266981850318, None, None, 101.930051924044, None, None]"
COC(=O)[C@@H]1[C@@H](C=O)[C@H]1C,"[95.5056147820347, 101.520916056007, None, None, None, None, None, None, None, None, 98.3181101200321, None, None, None, None, 88.9820312179188, None, 97.6077699320064, None, None]"
CNc1cc(N)ccc1O,"[65.9951215299918, 101.944484630972, None, None, 104.607005318027, None, None, None, 111.834653980006, None, 89.4125023919734, None, None, 79.8699730290245, 111.642008717029, 88.4335883520193, None, 112.576369618024, 110.50119735502, 69.0492078330213]"
O=Cc1nc[nH]c1CO,"[None, None, None, None, None, None, 112.013494045019, 82.8556608510127, None, 93.2045392790302, 115.856359161018, 97.6058874050112, 72.8864253680354, None, None]"
OCCOc1cncnc1,"[96.9507680090244, 86.4763877810384, 73.2591657140217, 102.949126540004, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](C)COC,"[85.1165757780116, None, None, None, 86.7876322450016, 84.8229015659683, 91.5152850510148, None, None, 95.5194199799999, None, 100.094588099006, None, None, 94.6773029020215, None, 95.4623166610014, None, None]"
CC/C=C/C(=O)[C@H](C)O,"[72.7063302849907, 100.285350834988, None, 99.108143951035, None, None, None, None, None, None, None, 79.1244923370162, None, 105.196863778036, 106.471962066027, None, 100.748452477031, None, None, 106.426781418034]"
CC1(C)CCC(=O)C=C1N,"[74.9063768390363, None, None, None, None, None, None, None, 107.401302895035, None, None, None, None, None, None, None, 97.6874635750192, None, 91.6702797740515, None, 112.752072138009, 92.3768549080154, None]"
CCC[C@](C)(N)C(N)=O,"[89.0516847170283, 88.6099183810022, None, None, None, None, 101.93193445104, None, 101.008868712016, None, None, 97.1158028760357, None, 98.1982559010137, None, 101.016398820033, None, None, 98.8401976080338, None, 114.557415531016, None]"
COC(=O)N1CCOCN1,"[None, 92.6322510710483, None, 79.2863896590711, None, None, None, None, None, None, 98.5703687380373, None, None, 90.7785894850199, None, 90.9022087580645, None, 92.0254498679395, None, 82.7803597710245]"
COC(=O)N(N)CCO,"[None, 98.2189636980328, None, 82.4176595690128, 74.7683248590282, 68.44617168401, None, 97.8524984420306, 97.7357817680399, None, None, 81.3458741970435, None, 93.1436709060412, None, 93.0269542320149, None, 103.359517425931]"
C[C@H](N)c1cnco1,"[None, None, None, None, None, None, None, None, 101.473225372021, None, None, None, 101.079149720017, None, 117.280804591025, 116.963912546004]"
COC(=O)OC/C=C/CO,"[93.4009495961051, 103.395285439126, None, 103.589813229134, 79.3202751450569, 99.4149958521163, None, 97.8744612571535, 81.0352572420787, 98.6870854120993, None, None, 82.5532015132413, None, 108.584157360152, 108.367039246129, 79.8229098541433, None, 103.722217628157]"
C/C=C(/C#N)CC(C)=O,"[104.970960538, None, None, None, 89.2430749620087, None, 87.1308796680267, None, 84.4156482250335, None, None, 107.126453953051, None, None, 94.4438695540401, None, None]"
Nc1cnc(N)c(N)c1,"[105.007983569014, None, None, None, 105.34244586599, None, 107.28144867591, None, None, 86.8020649520008, None, 107.201127524005, 82.4327197850104, None, 83.1135670500036, None, 123.808780717987]"
CCOC(C)(C)OO,"[86.8321853839961, 85.3474990899636, 90.9116213929694, 90.0676217879601, None, 75.1762057089971, 44.7351166099851, 101.075384666026, None, None, 93.4894283650243, None, None, None, None, None, None, None, 85.0036241580114]"
C[C@@H]1[C@H](N)CN1C,"[None, None, None, None, None, None, None, 98.9236563050014, None, None, None, None, 99.9552811010007, None, 93.8013003380217, None, 91.9074781760234, None, None]"
CN(C)CC1CNC1,"[78.5126710619914, None, 80.5031296100311, 81.9715006700335, None, None, None, None, 91.5987437480181, None, None, None, None, None, 89.7657899590088, None, 97.455285244999, None, None, 93.7868676310224, None, None]"
CCCCN(C)/C(N)=N/N,"[88.5672477689672, 87.2381837069698, 78.6306427539789, 66.0992880239785, 66.1639214510293, 95.2194706780081, 104.112528226027, None, 67.5977795160118, 100.14165127403, None, None, 96.5115117090276, None, 96.7844781240162, None, 89.8492486560478, None, 88.943125660017, None, None, 77.1848620180265, None, 77.9460304350309, None]"
C=CCOC/C=C/C(C)=O,"[None, 96.128731219031, 72.723273028055, 68.6865076310453, 97.1653760869819, None, 97.3887692909886, 86.716723728038, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CC1(O)CC1,"[None, None, None, 96.7612602909678, 104.525429147984, None, None, None, 101.354626170999, None, None, None, 104.091820429008, 98.6971255560026, None, 91.2736940860184, None, None, None, None]"
COC(=O)[C@@H]1NN=C[C@H]1O,"[None, 100.99882856797, None, None, None, None, None, None, None, None, 98.8351775360108, None, None, None, 91.3772330710067, 111.695346982001, None, 106.283709366039]"
COC[C@@H]1CNCC(=O)N1,"[86.4148918990153, 86.8692084150097, None, None, None, None, None, None, None, None, 95.8802376550163, None, None, 94.7921370490169, None, None, 91.3320524230494, None, 94.0497939020007, 81.2655530449967, None, 108.843318577033]"
Cc1cc(CN)cc(C)n1,"[99.2229780979948, None, None, None, None, None, None, None, None, None, None, None, None, 111.502701719024, 77.3448768130149, None, 99.6597243619978, None, None, None, None, None]"
C[C@H](CO)CCN(C)C,"[None, None, 99.4871593870055, None, 83.0112830830121, 82.5713992739813, 80.3512724320221, None, 101.747446805006, None, None, None, 90.7829820480089, None, 107.860639483017, 95.4798869129927, None, 92.0668654620133, None, 92.576402770011, None, None, None, None, None]"
C[C@@H]1CO[C@H](N(C)C)C1,"[None, None, None, None, None, 80.8921851899762, None, None, None, 100.157966508024, None, None, None, 92.5318496310164, None, None, 92.437095772006, None, None, None, None, None, 96.453780880995, None]"
CCOCCCCCC=O,"[87.3586654349867, 87.1057793079831, 86.2492295230055, 85.652468464014, 89.2593901960389, 88.2365505259818, 82.695646055953, 84.9132628620255, None, 101.295640325041, None, None, 93.6048900210182, None, 93.9123694310266, None, 95.8294094260376, None, 96.5384945959952, None, 97.6334978010485, None, 87.6385344489935, None, 88.453668639933]"
C[C@H](CCN)CCO,"[None, None, 83.928073732016, 88.6952596050364, None, 88.5063793960139, 97.0361092330229, 103.024427620028, None, None, None, 94.4150041400417, None, 91.1550948850325, None, 98.2402990040146, None, 95.1033815130158, None, 91.3232672970359, None, 105.141015477034]"
NCCCCn1ccnn1,"[87.0486759890203, 83.5735311469837, 91.1331320699809, 86.5378836629901, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC[C@@H]1CCNC1,"[86.1557306819919, None, None, None, None, None, None, None, 98.2873621790028, None, 90.2251265469905, None, 97.6949936830002, None, None, 95.9524011900125, None, 89.1320058690038, None, 90.494955416987, 89.1558512110149, None]"
COC1(CN)CCCC1,"[81.8673341760111, 84.0228275910265, 76.9489186340158, 87.7979217350548, None, None, None, None, None, 93.7918877030454, None, None, 89.5875774030307, None, 99.52606494505, None, None, None, None, None, None, None, None, None]"
CO[C@](C)(CN)CC(C)C,"[80.8683398480364, None, None, None, 87.6743024620458, None, 85.0356271170376, 85.1724240790133, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@](C)(CN)C(C)C,"[82.6410527730195, None, None, None, 87.5337404460084, None, 86.36218114297, None, 93.8627962200091, None, None, 99.683569704009, None, None, 89.7946553730073, None, 98.4323167579935, None, 92.7182198040096, None, None, None, None, None, None]"
C[C@@]1(O)C[C@@H]2C[C@]2(C=O)C1,"[None, None, None, None, None, None, None, None, None, None, None, 100.926665033009, None, None, 106.370305607998, 95.9812666039753, None, None, 107.447111052026, None, 89.0937278199934, 97.9246619770268, None]"
OCc1cnc(CO)o1,"[80.1040338859686, 108.700874034, None, None, None, 108.185061635982, 83.3488829250159, None, None, 103.941845777994, 80.9229331310056, None, 117.763359012019, 80.0475580760042, None, 105.725853864985]"
C/C=C/[C@@H]1O[C@@H]1C(N)=O,"[None, None, None, None, None, None, 103.654446656042, None, None, 86.7330389620324, None, None, 106.517770223018, 108.286090585013, None, None, 115.051892623016, None]"
COC(=O)C1=CC[C@@H]1O,"[None, None, None, 106.707277941004, None, None, None, None, None, 97.9660775710292, None, None, 109.905063805027, 87.7929016630318, None, None, None]"
CC[C@@H]1CC[C@H](CO)C1,"[None, None, None, None, None, None, 95.4328237379688, None, None, 99.9295532319943, None, None, 97.0273241070094, None, None, 95.3462274960091, None, 93.8684438009948, None, None, 93.7398044559986, None, 102.756481276991, 94.0403812669888, None]"
C[C@H](O)N1CCOCC1,"[None, None, None, None, None, None, None, None, None, 100.872699259039, None, None, None, None, 92.7772056500034, None, 95.3035568840098, None, None, None, None, None]"
N#CNC1CC1,"[None, None, 88.9387330969924, None, None, None, 87.4665969829995, 101.512130929994, None, None, None, None]"
Cc1c(C(=O)O)nnn1C,"[None, None, None, None, 112.799135312997, None, None, None, 99.2192130440399, None, 90.7246237110492, None, None, None, 95.1648773950389, None, None]"
CN(C)C1=NCC(=O)O1,"[83.4492843649764, None, 109.313322818023, None, None, None, None, None, None, None, None, None, None, None, None, 74.9540675229872, None]"
CC(=O)C#CCOC(C)=O,"[83.7078180729657, None, 115.527544444957, None, 121.207755913026, 77.9654832139818, 100.951765392875, 95.9931892749808, None, None, None, None, None, None, None, None, None]"
C[C@H](NO)C(C)(C)NO,"[None, None, 64.3774033279741, None, 81.2341775949689, None, 68.2572914749875, 65.4567188079957, 99.7124351180074, None, None, None, 82.7295315420101, 70.3588191159965, None, None, None, None, None, None, 84.0052573389995, 71.3377331559861]"
NC(N)c1ncccn1,"[66.1507437620269, None, 93.31937342599, None, None, None, None, None, None, None, None, 65.6637967780079, None, None, 105.309187889038, 114.086783781028, None]"
CN(C)c1ccc(O)cn1,"[73.0395375640055, None, 95.4441189000116, None, None, None, 111.609378249004, None, None, None, None, None, None, None, None, None, 110.103984158024, 110.767888680025, None, 104.009616750037]"
CN(C)COC(C)(C)C,"[81.2686905900244, None, 79.6202244470487, 80.6606343690258, None, 84.4250608600453, None, None, 92.6115432740293, None, None, None, None, None, 90.210693840027, None, 99.949633520015, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCOC(=O)CC1,"[85.1780716599633, None, None, None, None, None, None, None, None, None, 93.5609643909864, None, None, None, 97.7527245109971, None, 94.072384226015, None, 93.7931427210066, None, 97.5437640139897, None]"
C/C(O)=C(\C#N)C(=O)O,"[None, 125.294094520982, None, None, None, None, None, None, 91.958306405002, None, None, None, None]"
COc1nn(C)cc1N,"[None, 107.688074507989, None, None, 74.6170951900176, None, None, 108.724091867013, None, None, None, None, None, None, None, 110.958651415971, 83.9619592180018, None]"
COC(=O)N/N=C/C(=O)O,"[103.163734617997, 101.512758438956, None, 92.0605903719935, 74.7570296969497, None, None, None, 112.250692447026, None, None, None, None, 107.432050835993, 113.9393191659]"
Nc1cccc(C=O)n1,"[108.237772392028, None, None, None, None, 94.0491663929666, None, None, None, 97.9522723729927, None, 112.411962260011, 110.617914029011, 115.140998901005, 92.249470581016]"
CC(=O)OC(=O)[C@H](C)O,"[None, None, None, 96.0477825580213, None, None, None, None, 96.7612602910035, None, None, None, 101.903069037005, None, None, 108.023164314034]"
CCN(C)C(=O)C(C)(C)N,"[None, 86.5535713879862, 86.6684055350173, 86.6075371620283, None, 72.9799242090134, 71.8045998520202, None, 79.5041352820208, 100.685074068049, None, None, 93.3388262050122, None, 92.0624728990244, None, None, None, None, None, None, None, None, 98.1235823300239, None]"
C=C[C@](C)(CC)C(C)=O,"[None, None, None, None, 89.6095402179753, None, 83.9274462229819, None, 108.542114257008, None, 104.829771013036, 100.105883261013, None, None, None, None, 99.1181840950097, None, None, 94.366685947021, None, None]"
CC(=O)[C@@H]1CCO[C@H]1C,"[None, None, None, None, None, None, None, None, None, 94.6220821100182, None, None, None, 96.9808884410197, None, 92.3504995300106, None, None, 101.203396502024, None, None]"
CN1CCOC(=O)CC1,"[79.0171882980374, None, None, None, None, None, None, None, None, 89.290765646031, None, None, 89.7425721260674, None, 95.5959760780206, None, 92.5117693430671, None, 89.7350420180508, None]"
C[C@@H](N)[C@@H](O)CO,"[None, None, None, None, None, 96.7819680879869, 100.544512052047, None, None, None, 99.3792278390283, None, None, 106.080396450017, 92.4923165640092, None, 104.411850019021]"
C#CC1=C(C#C)CC=CC1,"[None, 137.928988236007, None, None, None, None, None, None, None, None, 127.015351708024, None, 74.4457852330221, None, 108.997685791035, None, None, None]"
COC(=O)CCC(C)(C)N,"[93.8922891429703, 102.251964040981, None, 94.5988642769698, 87.3072096969739, 81.7355572859871, 82.6328951560044, None, 88.1656420090181, 98.1963733740185, None, None, 92.4013277589893, None, 97.9729801700118, None, None, None, None, None, None, None, 100.649933563995, None]"
Cc1nn(C)nc1C=O,"[None, None, None, 101.631357640014, None, None, 106.387248350991, None, None, None, None, None, 93.5427666300323, None, None, 92.7000220430199]"
CCOC[C@H](O)CN(C)C,"[87.5964913460283, 88.471866400994, 86.4732502360106, None, None, None, None, 80.9982342109938, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1C[C@@H](N)C[C@H](O)C1,"[85.1554813359847, None, None, None, None, None, None, None, None, None, 96.7543576920209, None, None, None, 98.2572417470431, None, None, 101.512130930065, None, 99.9552811010007, None, None, 107.236268028024, 99.2581186020487, None]"
O=C(O)CCCCNO,"[None, 114.083018727001, 98.1505652170628, 88.8496268190034, 91.5811734960268, 87.2563814679596, 73.0320074559889, 65.9493133730004, 112.307168257026, 91.9928194000219, None, 97.1509433800184, None, 96.7072945170327, None, 94.4815200940164, None, 83.0414035150431, 75.0745492510397]"
NCCCCCCNO,"[86.4487773850011, 80.9593286529851, 87.8575350900113, 88.1411691579729, 88.2189802739905, 84.1307591390037, 70.5960175179683, 63.2434945650904, 98.2879896880012, None, 90.3631785269987, None, 97.3887692910243, None, 93.8853865440234, None, 97.7979051589901, None, 97.7445668940177, None, 93.6858386819922, None, 79.2581517539997, None]"
COCC1(CO)CC1,"[85.3129860949794, 85.4554306379765, 95.7283804770073, 97.0919575339889, 95.7792087060217, None, None, None, 95.9524011900125, None, None, 94.3604108570368, None, 91.9438736980028, None, 106.808306889998, None, None, None, None]"
O=CCCc1cnc[nH]1,"[None, 87.1208395240521, 72.7709637120059, 113.299259986018, None, None, None, None, None, 89.7996754450303, 89.401834739036, None, 86.8980738290081, None, 115.324859038005, 115.123428649014, 97.8167304290139]"
CO/N=C/CC#N,"[65.6600317239817, 55.1360782850138, None, 91.5805459870284, None, None, 97.231892041028, None, None, None, 79.4507970170127, None]"
CON1C(=O)NC(=O)C1=O,"[66.9671329711416, None, None, None, None, None, None, None, None, None, 100.17239921513, None, None, None]"
CCCn1ccc(=N)cc1,"[90.3625510180003, 80.6135711940019, 67.1698183780222, None, None, None, None, None, None, None, 100.341199136025, None, None, 97.7953951229964, None, 91.1588599390229, None, 111.488896521059, 113.259099410048, 92.9033349590416, None, None]"
C[C@@H]1C[C@H](O)CN(C)C1,"[None, None, None, None, None, None, None, None, None, 98.0633414659977, None, None, None, 97.987412877011, None, None, None, 91.7292656200096, None, 91.1927454250087, None, None, 92.0235673410156, None]"
CCN1C=CC(C)C=C1,"[80.7760960250553, 66.7418572399969, None, None, None, 59.7633296510308, None, None, None, 100.678798978029, None, None, 89.5398867190441, None, None, None, 69.0278725270395, 100.940470231046, None, None, None, None]"
CCc1nccn1CO,"[78.3451261589864, 107.440835961971, None, None, None, None, 80.2364382850267, 91.9652090039846, None, 99.4877868960396, None, None, 85.8507613080128, None, 115.408317735044, 118.447971331039, 92.964830841029, None, 104.598847701012]"
CC1(CO)OCC(O)CO1,"[88.2340404900238, 83.3758658120191, 95.9392235010457, None, None, None, 100.160476544018, None, None, None, None, None, None, None, None, 105.882731114981, None, None, 97.3028005580273, 107.156574384904, None, None]"
CN(C)CCCCC=O,"[81.062867638009, None, 81.0716527639868, 82.2306618870569, 89.6842137890008, 84.4495337110192, 86.2335417979381, None, 91.6288641800134, None, None, None, None, None, 92.1735419920293, None, 97.8932865270346, None, 99.1922301570367, None, 89.610167727045, None, 89.6158153080308]"
CC(=O)[C@H](C)[C@@H]1CO1,"[84.9314606230153, None, None, None, None, None, None, None, 94.6955006630112, None, None, None, 100.791123088995, None, None, None, 103.006229859002, None]"
OCC1(CO)CO1,"[None, 94.7708017429995, None, None, None, None, None, None, None, None, None, None, None, 104.457030667014, None]"
CC[C@H](OC)[C@@H]1O[C@@H]1C,"[89.6283654879991, None, None, 84.0542030410186, None, None, None, None, None, 98.6287270750326, None, None, 96.8177361010036, None, None, 94.5599587190324, None, None, None, None, 98.3582706960021, None, None]"
COC[C@@H]1C[C@@H](O)CN1N,"[79.2951747849776, 86.3759863410422, None, None, None, None, None, None, 61.8083814820397, None, 95.4397263370227, None, None, 93.3407087320431, None, None, 97.1434132720374, None, None, 100.294135961037, 86.4726227270479, None, 78.002506245031, None]"
CN(C(=O)CN)C1CC1,"[83.9989822490153, None, None, 78.9218069299929, 84.222375453022, None, None, None, None, 92.5720102070221, None, None, 78.1756987290218, None, 101.948877193997, None, None, None, None, None, None]"
CCNCCn1cccn1,"[82.9817901600509, 82.2375644860038, 83.4618345450517, 75.6154620090295, 98.7328935690193, None, None, None, None, None, 100.416500216049, None, None, 90.7942772100874, None, 92.6466837780475, 90.4686000390535, None, 92.0994959300736, None, 118.02565777407, 119.034064737021, 115.397650082071]"
CC(C)[C@@H]1C[C@H](CO)O1,"[89.2179746020008, None, None, None, None, None, 98.203275973001, None, None, None, None, None, 95.8476071870274, None, None, None, None, 101.922521816028, None, None, 93.0420144480125, None, 106.178915363018]"
C[C@@H]1OC(=O)N(C)[C@H]1CO,"[None, None, None, None, None, 91.7123228769454, None, None, 95.2709264160209, None, None, None, None, None, 93.271055233005, None, None, None, 93.299293138005, None, 103.032585236972]"
CN(C)C(=O)OCCC#N,"[93.0075014529926, None, 101.535976272005, None, 100.100235679991, 92.0555703000062, None, None, None, 93.1901065719953, None, None, None, None, None, 100.044387379025, None, 94.6547125779715, None]"
CC(C)CN1CC(=O)C1,"[88.1028911089982, None, 80.0582257290129, 81.6947692009831, None, None, None, None, None, None, None, None, 95.7446957110018, None, None, None, 91.2272584199929, None, 79.4815449580064, None, None, None]"
CC(=O)[C@@H]1C=C[C@@H]1C,"[None, None, None, None, None, None, None, None, 94.2556168540161, None, None, None, 110.090806469022, 110.157949932031, None, 99.2505884940321, None, None]"
CN1COCOCC1=O,"[90.5903367849245, None, None, None, None, None, None, None, None, 92.9886761830402, None, None, 92.6002481120221, None, 95.5733857540063, None, 88.770560684989, None]"
CC1(C)O[C@]1(C)C(N)=O,"[93.392791978983, None, None, None, None, None, 104.34156901102, None, None, None, None, None, None, None, None, 98.2842246340107, None, None, 117.455252093012, None]"
CNCC1CCC(=O)CC1,"[84.3127367489722, 82.9780251059891, 80.2263981409807, None, None, None, None, None, None, None, 91.6759273550016, None, None, 92.4603136050187, 90.241441780985, None, 96.9024498160037, None, None, None, None, None, None, None, None]"
CC1=CC(=O)N(C)CN1,"[102.037983471986, None, None, None, None, 91.9689740580108, None, None, None, 90.1153124720181, None, None, 116.498928377001, 92.1955048070096, None, None, None, None, 84.9402457490287]"
CCN1COCOCC1=O,"[84.2606535019967, 91.0321031208793, None, None, None, None, None, None, None, None, 100.186204413024, None, None, 92.9529081699521, None, 95.1811926290334, None, 95.5514229390261, None, 88.7115748390309, None]"
CC(=O)CC(C)(C)N(C)C,"[83.1286272659656, None, 80.9806639590382, 73.5227194939627, 77.0060219530143, None, 73.1719419629923, 76.4067508580292, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/C=C(\C=O)N(C)C,"[46.0139799520379, 97.3768466199831, None, 89.6057751639848, None, 94.3553907849782, 67.3988591630503, None, 96.169519304035, None, None, 104.315841142013, 89.6622509740205, 89.7325319820214, None, None, None, None, None]"
CCCO/C(C)=C\C(C)=O,"[None, 86.4569350020161, None, 96.8152260649742, 96.374714747052, None, 100.248327803974, 83.5032501390185, None, 99.9879115690253, None, None, 98.1279748930485, None, 94.0830518790594, None, 85.8670765420073, None, None, 110.644896916014, 95.4309412110092, None, None]"
CC(C)[C@@H]1O[C@@H]1C(C)C,"[85.6850989319673, None, None, None, None, None, 85.6963940940101, None, None, None, None, None, 92.8669394370265, None, None, None, None, None, 92.8525067300273, None, None, None, None, None, None]"
C[C@H](O)CC#CCO,"[None, None, None, 126.976446149979, None, 119.511599085993, None, 101.508365876003, None, None, None, None, 90.0469139910124, None, 82.1547332980345, None, 103.798773726035]"
Cc1c[nH]c2cccc-2c1,"[104.991040826021, None, None, None, None, None, None, None, None, None, None, 89.2945307000215, None, None, 113.493787776027, 72.0449357990198, 117.091296873004, 113.666980260017, 116.898651610027, 110.263998953013]"
CN1CCC=C2C=CC=C21,"[64.1289097640308, None, None, None, None, None, None, None, None, None, None, 89.3936771220209, None, None, None, None, None, None, 109.108127375006, 116.305028096027, 113.510103010021, 115.739642487028]"
CCOC#CC1CCCC1,"[None, 52.5061880659834, 113.478100050959, None, 110.874565210005, None, None, None, None, None, 101.695363557995, None, None, 96.3765972740116, None, 82.9930853220224, None, None, None, None, None, None, None, None]"
CCCn1cnc(CO)c1,"[90.4673450209854, 83.5992590159544, 81.5774250179583, None, None, None, 105.378213878971, 85.9825381979654, None, None, 100.668758833876, None, None, 97.2996630129639, None, 93.0551921370149, None, 115.083268073009, 82.2940402960039, None, 103.245938296968, 119.059165096958]"
C/C=C/C#CCN(C)C,"[103.784341019, None, 137.905770402994, None, 110.583401034027, None, 81.0892230160138, None, 82.5663792020297, None, None, None, 99.536732598023, 74.8317032680465, None, 91.7198529850334, None, None, None, None, None]"
COCC/C(C)=C\C(C)=O,"[89.7017840409921, 87.0191830660234, 73.0338899829841, 97.2256169509725, 99.2844739799822, None, 97.893286526999, 85.2496076860324, None, 95.3305397710131, None, None, 93.8935441610385, None, 88.7454603250167, None, 85.9015895370271, None, None, 108.746682191027, 94.7400538020057, None, None]"
O=C(O)CCNCC1CC1,"[None, 112.030436787976, 94.863673074979, 77.7458550640013, 83.6362820470036, None, 90.5984944019753, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=Cc1cn(COC)cn1,"[None, 120.093299928986, None, None, 76.7983164740037, 82.2231317789332, 85.2389400330237, None, None, None, 109.389251407045, None, None, 118.463659055999, None, None, 98.0652239929929, None, None, 114.817204257038]"
COCCCON,"[None, 85.5916000909894, 86.5993795449775, None, 57.3787954509874, 57.5764607860233, 95.1542097419945, None, None, 93.4687205680053, None, 99.1577171620169, None, 94.2819722320209, None, 82.3963242629953, None]"
O=C1C=C(O)C(=O)C1,"[None, None, None, 122.930895627028, None, None, None, None, 117.02666344606, 97.992432949034, 93.1003727850435, None]"
COC(=O)C(=O)NC(C)C,"[None, 102.107636970953, None, 87.2733242110238, None, 103.435446014953, 103.932433142983, None, None, None, None, None, 113.122302447966, None, None, None, None, None, None, None]"
C=CCNCCC(C)=O,"[None, 92.3825024889655, 70.1492311099549, 84.0083948839916, 75.8049697270148, 83.5691385839948, 85.6229755409815, None, 109.572484035011, None, 107.050525363993, 77.0003743719929, None, 94.718718496024, 89.7695550129993, None, 90.6788155540222, None, 95.0105101810006, None, None]"
CC1=NCC(=C(C)C)C1,"[None, None, None, None, None, None, None, None, None, 91.7267555840159, None, None, 77.1547415859956, None, 85.570892294006, None, None, None, None, None, None, None]"
CCCN1CC1=C(C)C,"[89.8919192679757, 84.9634635820058, 66.4525755910139, None, None, None, None, None, None, 100.334924046041, None, None, 97.7533520200312, None, 94.1100347660269, None, 100.587810173045, None, 87.4176512810161, None, None, None, None, None]"
CC(=O)CC(=O)CCO,"[88.1135587620069, None, 76.9545662150016, 80.499992065039, None, 87.5789210940013, 83.1574926800354, 97.3228808460123, 94.9427392090291, None, None, 93.1518285230206, None, 93.5942223680451, None, 93.4429926990346, None, 106.348342793018]"
CC1=C(C)N(C)CC1=O,"[110.11590682903, None, None, None, None, None, None, None, None, 87.4101211730351, None, None, None, None, None, None, None, None, 77.1334062800137, None]"
C[C@@H]1OC(=O)C(N)=C1O,"[None, None, None, None, None, 113.215173780017, None, None, None, 102.521165402014, None, None, None, 84.2706936460071, None, None]"
COC1=C(C)CCC=C1,"[54.361104669973, 98.7667790549695, None, 99.4419787390126, None, None, None, None, None, 94.8668106200067, None, None, 77.9052423499912, None, None, 73.6337885870033, None, 75.0983945930152, None, 109.288222458015, 109.336540651]"
COCc1cc(=O)cc[nH]1,"[84.9747587440486, 77.0405349479985, 101.768782111023, None, None, None, None, None, None, None, 96.9827709680149, None, None, 83.6381645740346, None, None, 115.217554999062, 111.412340423038, 93.7190966590152]"
Cc1ccccc1NN=O,"[103.858387080991, None, None, None, None, None, 82.6128148679838, 35.7178122799943, None, None, 90.6248497800514, None, None, 111.12682382801, 111.916230150014, 111.466933706007, 112.248182411032, 81.5968777970162]"
CO[C@@H]1C=CC[C@@H](C=O)O1,"[84.7626607020134, None, None, None, None, None, None, None, None, None, 96.2241125870399, None, None, None, 111.353982086043, 108.46116559607, 85.7509873770507, None, None, 90.2414417810563]"
CC[C@H](N)CCCO,"[90.4334595349996, None, None, None, 92.7533603079922, 89.4683506930107, 99.3396947719854, 99.7205927350225, None, None, 97.1132928400064, None, None, 101.662733090006, None, 96.2874909960225, None, 97.3065656120178, None, 92.1296163619976, None, 105.62294238903]"
C[C@@H]1O[C@]1(C)CC#N,"[None, None, None, None, None, None, None, None, 98.1304849290065, None, None, None, 99.5718731020056, None, None, 90.6135546180086, None]"
CC[C@@H]1O[C@@H]1CC#N,"[87.6059039809688, None, None, None, None, None, None, None, 100.225109970997, None, None, 95.1479346520104, None, None, None, 89.9044694480154, None]"
NCCN1CCCCO1,"[None, 81.2599054640109, 76.2730914409386, None, None, None, None, None, None, 100.904702218029, None, 89.0868252210109, None, 92.4182705020178, None, 94.2744421240399, None, 98.6431597820319, None, 98.6839478670359, None, 96.8415814430147, None]"
CCCn1ccoc1=O,"[90.654970212011, 83.6632649340069, 76.0114201879929, None, None, None, None, None, None, 99.9389658670419, None, None, 97.5839245900666, None, 94.2612644350375, None, 117.607109271021, 119.409315119037]"
COC(=O)OC#CC(C)=O,"[96.3263965539956, 107.424520728012, None, None, 116.352718780014, None, 113.846447833992, 84.2355531419888, None, None, None, None, 94.7306411670295, None, None]"
CCO[C@]1(O)C[C@@H]1C,"[88.7078097850047, None, None, None, None, None, None, None, 101.161353399023, None, None, 94.9295615200267, None, None, 108.523916496019, None, None, 97.510506037038, None, None]"
CCCCNOC,"[89.1370259410268, 88.1530918290141, 84.2512408670205, 69.2506382220121, 55.0425794440002, 54.3730273409785, 100.831911174035, None, None, 97.0078713280229, None, 98.0714990830127, None, 93.7711799060264, None, 78.9996180460104, 96.3420842790274, None, None]"
C[C@H](N)[C@H](C)CN(C)C,"[None, None, None, None, None, None, 78.486943192985, None, 99.556812886008, None, None, None, 99.153324599028, None, None, 99.331537155006, None, None, 90.3663160720264, None, 91.4512791329981, None, None, None, None, None]"
CC1=CN(C)CCOC1,"[98.9920547859714, None, None, None, None, None, None, None, None, 83.8107295490269, None, None, 103.260371004003, None, None, None, 87.6774400070379, None, 94.7777043420177, None, 77.6228633000264, None]"
Cc1n[nH]nc1N(C)C,"[None, None, None, None, None, None, None, None, None, 91.3508776930019, None, None, 90.173043300015, 91.2027855689834, None, None, None, None, None]"
CCN[C@H](C)CC(=O)OC,"[82.1905013110512, 83.3463728890222, None, None, None, 93.6356379620476, None, 100.616675587043, 92.2664133240089, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)n1ccc(C=O)c1,"[92.7853632670541, None, 89.401834739036, None, None, None, 105.921636673061, None, None, None, 97.1666311050501, None, None, 117.181030660063, 118.666344463058, 89.8486211470494, 117.809167169046]"
CN(C)C1CC(C#N)C1,"[80.9643487250081, None, 83.060856293994, None, None, None, None, None, None, 92.3467344760201, None, None, None, None, None, 90.7842370660057, None, None, 90.9568020410337, None, None]"
C[C@H](O)[C@H](N)C#N,"[None, None, None, None, None, None, 100.489918769042, None, None, None, 106.958281541012, None, 101.637632730034, None]"
CN(C)C#CC#CCO,"[64.7369659850294, None, 115.136606337981, None, 143.495620575006, None, 103.801283761993, 77.6969093619822, 92.523064505003, None, None, None, None, None, 77.969248268008, None, 104.367924389024]"
CC[C@@H]1C[C@@H]1CC(=O)O,"[85.8306810199921, None, None, None, None, 91.4851646189838, None, 111.529684605992, None, 98.4925576220197, None, None, 93.6444230880254, None, None, 106.980871865026, None, None, 88.0043721960329, None, None]"
COc1ccnc(CO)n1,"[None, 107.204892578031, None, None, None, None, 99.9088454350109, 88.8653145439994, None, None, None, None, None, 115.82749374702, 107.078763269029, 78.8979615880531, None, 107.048015328035]"
COC(=O)C1=C(CO)CC1,"[94.5028554001052, None, None, 110.894645498097, None, 105.124700243111, 81.0264721161009, None, None, None, 98.0558113581237, None, None, 68.933118668136, None, 106.244803808101, 87.9541714761597, None, 93.0501720651346, None]"
CN1CCC2=C(CC2)C1=O,"[93.2735652690343, None, None, None, None, None, None, None, None, None, None, 91.6771823730341, None, None, 88.6130559260299, None, 81.701671800037, None, 93.3532589120114, None, 89.2054244220325, None]"
CC(=O)/C=C/NCCO,"[None, None, 101.08981737299, None, 102.188585631998, 76.9809215930064, 77.9949761370143, None, 93.6255978180372, None, None, None, 104.419380127037, 86.8077125330579, None, None, 92.7746956140454, None, 103.455526303045]"
CC(=O)/C=C/N(C)CCO,"[None, None, 101.599982189986, None, 100.071370265993, 74.4652380120086, 76.3433724490109, 78.7605371170077, 96.9162550140045, 94.8837533630353, None, None, 111.548509876015, 108.984508102033, 89.4670956750495, None, None, 89.6860963160317, None, 93.4091072130131, None, 105.232004282019]"
COC(CN(C)C)=C(C)C,"[56.6000567819916, None, 87.8067068610326, 65.4466786639853, 80.4598314890334, None, None, 99.6716470330391, None, 94.4896777110315, None, None, 80.3029542390371, None, 91.1827052810341, None, None, None, None, None, 84.7482279950142, None, None, None, None, None]"
CN(C)/C=C/C1CCCC1,"[69.0755632109904, None, 95.7942689220193, None, 95.918515703991, None, None, None, None, None, None, None, None, None, None, None, None, 107.603988302023, 78.5402814580287, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/OCCO,"[None, None, 102.762128858012, None, 102.866295351963, 70.0187092379991, 87.084444002037, 96.798283322017, 94.4062190140282, None, None, 114.165849915006, 107.996181427031, 97.9234069590299, None, 94.341585587013, None, 105.549523836037]"
C#C/C=C(\C)CN(C)C,"[None, 139.538548821009, None, 103.234643134997, 92.0034870530307, 63.6745932480007, 80.6794596390139, None, 125.959254061015, 101.720463918003, 85.636780739018, None, None, 78.2020541070266, None, 91.8189994070327, None, None, None, None, None]"
C=C=C[C@H](C)C(C)=O,"[None, None, None, None, None, None, None, 89.7431996349945, None, None, None, 100.87771933099, None, None, 94.7080508430152, None, None]"
CC(C)=CC#CN(C)C,"[101.375961477016, None, None, 118.140491920994, None, 107.952883306033, None, None, 81.5993878330099, None, None, None, None, None, 99.3014167230107, 91.9275584640083, None, None, None, None, None]"
C=C=CC[C@@H]1OC1(C)C,"[None, None, None, None, None, None, 94.0642266089999, None, None, None, None, None, 84.1790773320243, None, None, None, None, None, None, None, None]"
C/C(=C(\C)N(C)C)N(C)C,"[88.3689549250398, None, None, 82.1779511310473, 58.7837881020427, None, None, None, None, 79.8586778670174, None, None, None, None, None, 87.2356736710119, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)/C(C#N)=C\O,"[None, None, None, None, None, None, 113.200113564019, None, None, None, 85.5420268800075, None, None, None, 108.048264674007, None]"
O=Cc1ncc(O)cn1,"[None, 93.015659069972, None, None, None, 114.893132845989, None, None, None, None, 104.671011236008, 91.3119721350287, None]"
CC1(C)CCC[C@@H]1N,"[84.7940361519698, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.9128681230053, None, 94.8028047020257, None, 96.0672353370079, None, None, 98.5515434680135, None]"
N#C[C@@H]1CC12CC2,"[None, None, None, None, None, None, None, None, None, 106.32324243301, None, None, None, None, None]"
CN1C=CN2CCCN=C12,"[62.3549418209795, None, None, None, None, None, None, None, None, None, None, 91.7618960880342, None, None, 106.966439158027, 106.160717602028, 90.1228425800347, None, 98.740423677036, None, 84.4545537830066, None]"
CC(=O)/C=C/CCCC=O,"[None, None, 96.276195834051, None, 100.232012570015, 72.0047752230498, 82.8995864810445, 84.533619917021, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@H]1[C@@H](C(=O)O)C[C@H]1O,"[None, None, None, None, 111.538469732005, None, None, None, None, 101.918129253039, None, None, None, 109.834782797026, 101.571116776023, None, None, None]"
CO/N=C/c1cncnc1,"[78.7015512710139, 55.7334668528967, None, 116.481358124974, None, None, None, None, None, None, None, None, None, 104.147041221011, 105.530071057015, 107.615910972992, None]"
N#Cc1ccc(C#N)nn1,"[None, None, None, None, None, None, None, None, None, None, 113.579129000025, None]"
C1=C[C@@H]2CCC3CC[C@@H]1N32,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.6798129380152, None, None, None, None, None]"
OCCCc1cnco1,"[95.6411567260135, 87.3429777100263, 76.3439999580093, 112.121425592996, None, None, None, None, None, 102.836174920004, 93.0689973350157, None, 98.8332950090155, None, 85.5746573480321, None, 116.747421941016, 116.117402905001]"
CC[C@]1(CO)CCCN1,"[91.2385535820001, None, None, 99.0422555059873, None, None, None, None, None, 99.6045035699946, None, None, 98.621196967016, None, 93.1060203659936, None, 104.391769731, 96.5554373389881, None, 95.7177128239986, None, 90.7007783690024, None, 93.9500199710029]"
C=C(C#N)CNC(C)=O,"[None, None, None, 89.8241482960398, 85.5162990110011, 97.8142203929846, 89.911999556032, None, 113.16371804204, None, 77.9127724580435, None, 109.135110262045, 97.3699440210362, None, None]"
OC[C@@H]1C[C@@H](CO)N1,"[95.7898763589948, None, None, None, None, None, None, None, 103.342574683009, 94.6176895469937, None, None, 99.8605272419903, None, None, None, None, None, 95.4968296559856]"
CC(C)(N)[C@@H]1CCNC1,"[82.6918810019982, None, 86.6338925400331, None, None, None, None, None, None, None, None, None, None, None, None, 98.4229041230172, None, None, 95.1071465670063, None, 90.3029376630081, None, 90.7949047190144, 88.8885323770121, None]"
CC(C)(O)[C@@H]1CCNC1,"[80.6531042610091, None, 97.3153507380313, None, None, None, None, None, None, None, None, None, None, None, None, 103.660721746027, None, 95.0318454870181, None, 89.5750272230267, None, 90.9768823290187, 86.2655447570356, None]"
COC(=O)n1cnnc1,"[97.617182567054, 104.407457455925, None, 97.8581460230163, None, None, None, None, None, None, None, None, 118.176259934011, None]"
Cc1cn(C)cc1C(=O)O,"[None, None, None, 82.7132163080513, None, None, 118.400908155979, None, 110.565830782035, None, None, None, None, None, 93.0024813810767, None, None, 118.627438905049, 112.059929711044]"
C1N=NO1,"[None, None, None, None, 89.0560772799993, None]"
C[C@@H]1C[C@H](O)[C@@H](CO)CO1,"[None, None, None, None, None, None, 95.6562169420469, None, None, None, 101.641397784024, None, None, None, 99.9628112090174, None, None, 104.138883604032, None, 93.8502460400408, None, 103.46556644702, 93.6883487180572, None]"
CC1(C)NCNC1(C)C,"[80.4328486019945, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.2956569009986, 88.1813297340142, None, None, None, None, None, None, None, None]"
O=c1cccc(CO)[nH]1,"[None, None, None, None, None, 101.446242484946, 82.0348790790161, None, None, 114.499684703019, 109.475220140007, None, 80.2226330870259, None, None, 94.0981120950214]"
CC(=O)Cc1cncnc1,"[85.3286738199398, None, 71.7594192039559, 97.4577952809927, None, None, None, None, None, None, 94.901951124025, None, None, 83.4674821260375, None, 105.006728551017, 107.614655954996, None]"
C=CCC(C)(C)NO,"[None, 100.273428164054, 69.5694127940277, 84.5907232359838, None, 70.2935581800185, 65.3092541930113, 109.517263243043, None, 105.070734469034, 85.3895421930358, None, None, None, None, None, None, None, 80.9605836710176, 70.8708664600234]"
CC(=O)[C@]1(C)CC(=O)O1,"[87.9253060620185, None, None, None, None, None, None, None, None, 93.998965673022, None, None, 101.09420993605, None, None, 98.7146958080296, None]"
COC(=O)[C@]1(C)CC(=O)O1,"[None, 101.681558359958, None, None, None, None, None, None, None, None, 98.6557099620359, None, None, 101.39478674704, None, None, 99.9031978540252, None]"
CNCCCN(C)C(C)=O,"[None, 82.6372877189933, 81.5215767169923, 80.8074714749761, 90.8965611770075, 88.6626291369761, 92.4596860960203, 86.3615536340073, None, 92.1622468300222, None, None, 92.4188980109093, 89.0573322980497, None, 97.8311631359775, None, 91.9219108830226, None, 88.2923988270191, None, None, 97.8713237120187, None, None]"
CCc1cnn(C)c1N,"[None, 108.144273550978, None, None, None, 78.0746697800272, None, 111.020147297994, None, 99.0711209200215, None, None, None, None, 114.484624486986, 92.7753231230081, None, None, None, None]"
CCc1noc(C)c1N,"[80.9480334910136, None, None, None, None, 112.523031352981, None, 108.752329772013, None, 99.2888665430068, None, None, 88.2189802739905, None, 85.269060465019, None, None, None, None]"
COc1ncccc1CN,"[75.6173445359534, 104.931427470993, None, None, None, None, None, 97.8048077580083, 75.578438978016, None, 97.3950443810441, None, None, 106.908708329995, 113.009350827966, 111.126196319012, 78.0621195999875, None, 98.2541042020154, None]"
CN1C=CN(CCCO)C1,"[57.1930527869926, None, None, None, 57.5187299580264, 83.4756397429455, 90.2734447400112, None, None, None, 90.6913657340261, None, None, 100.370692059022, 98.0118857279849, 90.8921686139829, None, 98.9393440300332, None, 92.9334553910012, None, 105.333033231013, 80.3443698330039, None]"
C=C(C)Cn1cccc1,"[None, 100.65809118101, 91.2837342300287, 70.9819355530284, None, None, None, None, None, 110.538847895032, None, 88.742950289023, None, None, 84.5643678580503, None, 117.792851935016, 117.465919746021, None, None]"
C[C@@H]1CNCC(O)(O)[C@@H]1O,"[None, None, None, None, None, 102.784091673028, None, None, None, None, 98.0947169158828, None, None, None, 92.3297917328845, None, 95.4114884320227, 91.1017566199888, None, None, None, None, 106.770656350022]"
CCCCO[C@H](C)ON,"[88.8841398139876, 88.336951965978, None, None, None, None, None, 55.6889137140092, 100.203774665015, None, None, 96.7907532140003, None, 98.0771466639985, None, 94.7551140180034, None, None, 102.58956388302, None, None, 82.3712239029873, None]"
CNCC(=O)NCCO,"[82.1541057889648, 82.0047586469852, 84.3522698159794, None, 99.8787250030156, 102.795386835, 82.3549086689929, 98.6964980470042, 93.010011489022, None, None, 92.3341842960161, 84.3259144380103, None, 108.953760161003, 93.7398044560342, None, 91.2078056410064, None, 105.439709760994]"
Cc1cnc(CN)c(C)c1,"[104.256855295984, None, None, None, 91.6589846119374, 77.4741436670095, None, 103.673899434958, None, None, 89.8749765250185, None, None, 105.946737032998, 74.7338118639726, None, 99.835426882018, None, 90.1630031560404, None, None, 110.215680759992]"
CC[C@@H]1O[C@@H]1C=O,"[87.5983738729879, None, None, None, None, None, None, 100.49870389502, None, None, 95.3186171000431, None, None, None, 89.7463371800223]"
COCn1nc(C)cc1C,"[86.5617290050012, None, 92.2344103650183, None, None, 108.225849721022, None, None, 111.813946183023, None, 98.5666036840468, None, None, None, None, 91.4230412280337, None, None, 118.515742303046, 89.8730939980233, None, None]"
NCC(=O)NC1CCC1,"[86.2128340010261, 82.5933620890329, None, None, 102.262631694025, None, None, None, None, 98.5998616610342, None, 85.976263108017, None, 107.565082744014, 92.7596353980121, None, None, 99.536732598023, None, None, None]"
C[C@@H]1OCC(=O)CC1=O,"[None, None, None, None, None, None, None, None, None, 99.4369586669896, None, None, None, 81.5849551260106, None, 86.9281942610034, None]"
C[C@@]1(O)C(=O)OCC1(O)O,"[None, None, None, None, None, None, None, 103.074000831152, None, None, 101.640770275133, None, None, 107.838676668108, 99.2537260391668, None, None, None]"
C#CC(=O)[C@H](C)CCC,"[None, 114.002697575026, None, None, None, None, 88.2572583230008, 89.0347419740354, 131.147498473042, None, None, None, None, 97.9466247920426, None, 96.8629167490322, None, 99.729377861036, None, None]"
COC[C@@H]1CCC(C)(C)N1,"[84.1269940850132, 86.2316592710142, None, None, None, None, 81.18962445601, None, None, None, 95.5005947100474, None, None, 93.8157330450566, None, None, 95.5049872730363, None, 95.9022004700679, None, None, None, None, None, None, None, 93.451150316014]"
COC[C@@H]1CCC(C)=N1,"[84.5562102409996, 86.9445094949979, None, None, None, None, 100.682564032019, None, None, 95.5859359340103, None, None, 95.0494157390094, None, None, 96.8428364610115, None, None, None, 91.808331754024, None, None]"
CO/N=C/C1=NOCCO1,"[63.3225606989978, 55.1825139510036, None, 113.239019122028, None, None, None, None, None, None, 96.9595531350379, None, None, 107.662346639054, 95.4767493680006, None, 96.3458493330179, None]"
CC[C@H](CCCN)N(C)C,"[88.3049490070231, None, None, 88.0043721959972, None, 87.7006578400507, None, 78.0878474689939, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCC[C@@H]1CCO1,"[97.1371381819819, 88.5929756380093, None, None, None, None, None, None, 92.0298424309998, None, 99.6735295599987, None, None, 100.672523888009, None, 96.4023251430179, None]"
C#C[C@@H]1O[C@@H]1CCCO,"[None, None, None, None, None, None, None, 94.3572733119734, None, None, None, None, 94.6791854290168, None, 98.3739584209982, None, 93.1687712660135, None, 102.299654725003]"
CC(C)NC(=O)C(=O)NN,"[None, None, 105.435317198005, None, None, 90.5225658130243, None, 90.553313754018, 85.8520163260453, None, None, None, None, None, None, None, 116.462532855058, 88.0188049030321, 83.5772962010456, None]"
CCOC(=O)C1(CN)CC1,"[90.2138313850547, 93.0225616689903, 99.7977763420417, None, 101.674028252013, None, 84.8680822140326, None, None, None, 101.394159238042, None, None, 96.2366627670795, None, 89.6854688070332, None, 97.4684629340728, None, None, None, None, None]"
COC(=O)[C@](C)(N)CN,"[None, 101.530956199982, None, None, None, None, None, 89.196639296019, 98.3526231150163, None, None, 103.230878081006, None, None, 101.702893666011, None, 92.1070260380189, None, 100.380104693998, None]"
COC(=O)/C=C1/CCOC1,"[93.8433434409869, None, None, 108.596080030979, None, None, None, None, None, None, 97.6906011200113, None, None, 111.544117313027, 83.3727282669913, None, None, None, 76.0202053140064, None]"
CC(C)[C@@H]1CC(=O)CCN1,"[86.8547757079748, None, None, None, None, None, None, None, None, None, None, None, None, 94.0071232900371, None, None, None, None, 89.6233454160474, None, 90.5087606149878, None, 90.9229165550479, None, 94.5938442050539]"
C/C=C(\CCC)C(C)=O,"[100.488036242011, None, None, 75.5294932759969, 89.7394345809683, 93.3758492359901, None, None, 83.065876366017, None, None, 104.360394281008, 89.8310508950224, None, 97.5632167930119, None, 99.4557839370134, None, None, 95.9385959920117, None, None]"
CN1C[C@H](O)[C@@H](O)C1=O,"[101.450635047935, None, None, None, None, None, None, None, None, 92.5431447930236, None, None, 93.6224602730452, None, None, 108.188199181046, None, 107.599595738998]"
CNN1CCCC1,"[60.2521591620451, 56.7613265950125, None, None, None, None, None, 89.0259568480219, None, None, 74.3792692789403, 88.6243510880371, None, 95.9247907940465, None, None, None, None, None]"
CCC/N=C(\C)N(C)C,"[90.2063012769667, 75.4956077899754, 77.1346612980106, None, None, 86.3245306029937, 78.2189968499838, None, 100.023679582006, None, None, 98.3519956060179, None, 84.7406978870332, None, 95.1849576830239, None, None, 88.8678245800288, None, None, None, None, None]"
C/C(=N\C(C)C)N(C)C,"[86.6765631519967, None, 75.8915659690101, 75.5514560909771, None, 85.7930304800159, None, None, 95.3110869919908, None, None, 86.3157454770159, None, None, None, None, None, None, 88.8910424130058, None, None, None, None, None]"
C/C=C/[C@H](O)C(C)=O,"[101.955152284017, None, None, None, None, 87.4352215330074, None, 86.9018388830343, None, None, 106.282454348042, 108.799392947036, None, 106.380973261043, 94.6967556810437, None, None]"
CN1CC(=O)CC(=O)N1C,"[66.70671673605, None, None, None, None, None, None, None, 69.7651956020327, None, 92.4019552680234, None, None, 81.7292821960386, None, 89.7664174680429, None, 92.8186212439345, None, None]"
C[C@H](O)c1cc(=O)[nH][nH]1,"[None, None, None, None, None, None, None, None, None, 102.201763321036, None, None, None, 104.533586765034, 119.90379221093, 80.1931401639933, 73.3815299690338]"
COC(=O)[C@H]1NCO[C@@H]1C,"[None, 101.967702464021, None, None, None, None, None, None, None, None, 98.5998616610342, None, None, None, 94.6170620380309, 92.8261513521295, None, None, 101.368431369035, None, None]"
C[C@@H]1[C@H](C=O)N=CN1C,"[None, None, None, None, None, None, None, None, None, 100.272800655019, None, None, None, None, 89.8580337820256, 109.468945050022, 90.439107116021, None, None]"
O=C1CC=C(O)O1,"[None, None, None, None, 120.575226840983, None, None, 73.2051999400153, None, 119.50093143302, 73.0803256490096]"
C[C@H](C#N)NCC(=O)O,"[None, None, None, None, 79.1521027330178, 85.3669518689858, None, None, 102.42641154304, None, None, None, 97.1685136320097, 78.7743423150085, None, None]"
CCN1CCC/C1=C/N,"[79.3127450369333, 55.7334668530037, None, None, None, None, None, 99.0058599840436, None, 99.9395933760403, None, None, 88.8935524489281, None, 90.7409389450437, None, 100.331786501049, None, 85.6010127260369, None, 103.503216987032, 73.8383565210219, None]"
NCCCc1cnccn1,"[88.1919973870586, 83.2535015570427, 80.1592546780075, 100.942980267004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC[C@H](OC)OCC,"[87.748976033, 88.7084372940031, 86.8911712300256, None, None, 83.471247180028, None, 84.7551305939967, 87.4659694740011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCn1cnnc1N,"[89.9998508160242, 88.256003305004, None, 72.2444836609083, None, None, None, None, 114.34406247102, None, 98.8119597030337, None, None, 97.6598531790176, None, 98.2785770530249, None, 93.1537110500159, None, 116.721694072045, 87.1603725910593, None]"
CCC=C1CCNCC1,"[74.0485720359905, 98.6306096019566, None, None, None, None, None, None, None, 99.8235042110124, None, None, 82.3894216640127, None, 106.024548149015, 85.6085428340179, None, 91.1488197950126, None, 94.3528807490202, None, None, None, None]"
CN1C(=O)[C@H]2C[C@H](O)C[C@H]21,"[97.4063395430156, None, None, None, None, None, None, None, None, None, None, 91.0961090390387, None, None, None, 97.2162043160319, None, None, 103.726610191003, 99.3578925330465, None, None]"
CNCCn1cncn1,"[81.491456284997, 84.0717732929742, 76.7123477410067, 98.9092235980379, None, None, None, None, None, 92.2588832160279, None, None, 91.6796924090278, 89.678566208015, None, 92.9347104089981, None, 116.845940854017, 116.444335093996]"
CNC(=O)CC(=O)NN,"[99.5925808990247, 101.295012816007, None, None, 88.3651898710137, None, None, 82.6259925570218, 93.170026284046, None, None, 108.589177432068, 92.0110171610473, None, 82.6266200660559, 86.9168990990676, None]"
CC(=O)CCC(O)O,"[87.8876555219709, None, 85.6938840580165, 87.7966667169866, 91.6734173190079, 100.071370266029, None, 95.1309919090175, None, None, 90.1943786060325, None, 97.7238590970343, None, 93.1806939370191, None, None]"
CC[C@@H]1CNCC[C@@H]1O,"[88.6306261780212, None, None, None, None, None, None, None, None, 99.5605779399985, None, None, 95.8739625649965, None, None, 88.8885323770121, None, 94.6377698350143, 89.118200671003, None, 99.4928069680269, None, None, None]"
CC1(C)CNCC[C@@H]1O,"[87.9974695970147, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.4190268280004, None, 95.6323716000001, 90.3136053160168, None, 98.3225026830211, None, None, None]"
C[C@H]1CNC[C@@H](C)C1O,"[None, None, None, None, None, None, None, None, None, 100.182439358998, None, None, None, 90.4253019180202, None, 95.6361366539905, 90.4045941210011, None, None, 100.156711489992, None, None, None, None]"
C=NCCCO,"[None, 76.2184981579695, 79.6258720279988, 89.5474168269894, 97.6215751300072, 97.5224287080079, None, 83.1210971579846, None, 99.7049050099908, None, 91.9445012070012, None, 104.249325188003]"
CCN[C@H](C)C(C)(C)O,"[82.5663792019583, 82.3342008719738, None, None, None, 82.4308372580152, None, 97.520546180977, 100.462308373005, None, None, 90.2452068350112, None, 93.9067218500052, None, 100.776690381996, None, None, None, None, None, None, None, None, 106.056551108006]"
CC(C)[C@H](N)CCCN,"[87.2450863059881, None, None, None, None, 86.963334764986, 79.6290095729908, 86.3395908189914, None, None, None, 94.3346829879948, None, None, None, None, 99.5041021299984, None, 94.782724414005, None, 95.436588791995, None, 90.2489718890017, None, 99.062335794008, None]"
C[C@@H]1CCNC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.62985327601, None, None, None, None, None, None, None, 94.0811693520285, None, None, None, None]"
COCN1CCN(O)C1=O,"[85.9863032519916, 83.0131656099361, 91.772563740936, None, None, None, 66.6351807099809, None, None, None, 96.029584797103, None, None, 93.981395420995, None, 93.1756738649604, None, 92.5845603869547, None, 75.018073441004]"
COCN1C=CN(C)C1,"[None, 80.3518999409849, 55.8959916840571, None, None, None, 54.7633379390632, None, None, 95.6706496490818, None, None, 92.7803431950668, None, 99.1690123240597, 99.751968185086, 90.236421709069, None, None, 80.9944691570747, None]"
NCCC[C@H](O)CO,"[None, 85.4497830569907, 94.0817968609912, None, None, None, 99.2600011290083, 102.270789311004, None, 91.8886529059995, None, 96.7242372600256, None, 97.1139203490048, None, None, 110.748435901002, 93.2208545130247, None, 107.201127524005]"
C/C(C=O)=C\C=O,"[None, 92.3021813370969, None, None, 95.0908313331189, None, 86.7186062551045, None, None, None, None, None]"
CC(=O)/C=C/[C@H](O)C=O,"[None, None, 96.2874909960225, None, None, None, None, None, 94.379236127025, None, None, 108.942464999032, 107.450248597018, None, 108.715306741035, 90.9919425450163]"
C[C@](O)(C=O)C(=O)C=O,"[None, None, None, None, None, None, 69.8543018799861, None, 100.839441282016, None, None, 109.870550810007, 88.555325098033, 81.635783355025]"
C#CC[C@H](N)C(N)=O,"[None, 126.428630793007, None, None, None, 105.356251064026, None, 131.526513909013, 91.6169415090078, None, None, 99.6986299200066, None, 117.671115189002, None]"
CC(C)=NOC(C)(C)C,"[None, None, None, 55.2170269459878, None, 87.4998549600226, None, None, 87.3084647150064, None, None, None, None, None, 102.00221545904, None, None, None, None, None, None, None, None]"
CC(C)(C)C(C)(O)O,"[85.8087182050119, None, None, 82.9083716069866, 87.1239770689728, 101.015143802, None, 99.2631386740004, None, None, None, None, None, None, None, None, 100.758492621006, None, None, None, None]"
C#C/C=C\C#CC(C)=O,"[None, 139.170201038012, None, 140.200570816014, None, None, None, None, None, 101.938837050022, None, 94.4614398060315, None, None]"
O=C1N=CC=N1,"[None, None, None, None, None, None, 109.430667001012, None]"
Cc1cncn1CCO,"[112.980485414003, None, None, None, None, None, 81.9545579270049, 96.6884692470089, None, 89.4821558910115, None, None, 117.233113907038, 116.866648651036, 95.4861620030125, None, 95.9316933930291, None, 104.861773972026]"
COC(=O)/C=C(/N)C(N)=O,"[89.9044694480154, None, None, None, None, None, 94.846102822952, None, None, 97.5650993200071, None, None, 109.629587354009, 96.3157289010226, None, 119.694204204995, None]"
CCCC1=C(C)C=CC1,"[89.8009304629914, None, 105.533208602007, None, 106.857880101016, None, None, None, None, 99.8893926560244, None, None, 97.3391960800425, None, 78.7442218830132, None, 86.4870554340471, None, None, 113.465549871027, 114.426893659025, 79.7758466790481, None]"
CC(C)(O)CCC=O,"[84.1025212340036, None, 98.5578185579976, 85.6989041300395, 84.3026966049976, 85.0117817749908, None, None, None, None, None, None, None, 107.945353198017, 97.2463247480272, None, 88.6588640830213, None, None]"
CCCOCCCOCC,"[90.1968886420618, 85.3274188020143, 87.0618536779156, 86.5134108119806, 86.6978984580142, 86.714841201007, 85.7133368370387, 87.0725213309957, 87.2413212520333, 99.9088454350109, None, None, 97.2256169510082, None, 93.7667873430375, None, 93.3620440379893, None, 99.3064367950337, None, 93.3670641100123, None, 93.6852111730294, None, 101.248577150053, None, None]"
C/C=N/[C@@H](C)C(=O)OC,"[92.0700030070054, None, None, None, None, None, 99.453273900984, None, 90.7553716520072, None, None, 96.1820694840033, None, 101.472597863022, None, None, 98.3796060020196, None, None]"
COC(C)(OC)C(N)=O,"[None, 79.652854915002, 81.0911055429734, None, None, 83.7184857260458, 104.195986923031, None, None, None, None, 101.930051924009, None, None, None, None, None, 118.150532065005, None]"
C=C(C)[C@@H]1CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 110.058803510031, None, 88.6996521680253, None, None, None, 94.4915602380268, None, 95.3914081440377, None, 96.8629167490322, None, None, None]"
CC(=O)[C@]1(C)CCOC1,"[84.2317880880339, None, None, None, None, None, None, None, None, 94.7413088200383, None, None, 99.9132379980355, None, None, 95.4654542060291, None, 91.820881934028, None, 90.7095634950159, None]"
OC[C@@H]1CCOC[C@@H]1O,"[97.6874635749836, None, None, None, None, None, None, None, None, None, 92.6008756209849, None, None, 100.112158350997, None, 95.4805144219911, None, 97.9861578590142, None, None, None]"
CCOC(=O)NCCC=O,"[89.9960857619981, 102.967951809992, None, None, 104.483386044947, None, None, None, None, 101.428044724028, None, None, 96.0051119460221, None, 109.049769037904, None, None, 90.0902121120458, None, None]"
C[C@H](N)C[C@H](O)CO,"[None, None, None, None, None, None, 98.9424815749896, 100.843206336006, None, None, None, 100.45415075599, None, 98.3099525030171, None, None, 108.101602939015, 93.7523546360026, None, 107.592693140015]"
C[C@@H]1CC[C@H](N)O1,"[None, None, None, None, None, None, None, 100.455405774022, None, None, None, 96.4807637679983, None, 96.6771740850018, None, None, 102.048651124995, None]"
Cc1cc(/N=C/NO)no1,"[112.078127472034, None, None, 105.796762381984, None, None, 61.1488695229927, None, None, None, 89.9452575330194, None, None, 120.675000772016, 100.284723325989, 84.7363053240086, 74.1998017050011]"
COC[C@H](O)CC(=O)OC,"[84.7883885710198, 85.8250334389707, None, None, None, 95.3550126220226, None, 101.269912455999, 95.3016743570146, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@@H]1CCCN1,"[88.1988999860055, None, None, None, None, None, None, None, None, None, None, None, 95.956166244003, None, None, 98.5502884500167, None, None, None, 95.0707510450269, None, 95.6411567260135, None, 88.85715692702, None, 90.5671189520188]"
C[C@@H]1CCC[C@](C)(N)C1,"[None, None, None, None, None, None, None, None, None, 100.613538042051, None, None, None, 97.5224287080435, None, 96.8114610110194, None, 97.7778248710408, None, 100.17992932304, None, None, 99.4733541890404, None, 97.939094684026, None]"
CC(C)(CC#N)CCC#N,"[86.8171251679628, None, 78.9607124880373, None, None, 85.7240044900118, 81.4550607630176, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1nnc(N)c(C)n1,"[None, None, None, None, 108.608630211019, None, None, None, None, 91.4845371100211, None, None, 95.7133202610454, None, 90.7779619760215, None, None]"
COC(=O)CCN(C)N=O,"[93.3720841820353, 102.526185473966, None, 92.5688726619943, 75.4341119080237, 69.0259900000086, 70.996995769026, 46.3886028249482, None, 98.4793799329817, None, None, 91.3734680170162, None, 86.3521409989954, None, 89.7714375401372, None, None]"
COC1=NCCN(C)CC1,"[76.0948788850319, 102.043631053043, None, None, None, None, 80.8827725550713, None, None, None, 97.8468508610449, None, None, 89.4714882380741, None, 91.7869964480065, None, 91.8189994070684, None, None, 90.9417418250361, None, 94.9471317720537, None]"
CC1=CC(O)=C[C@H](C)O1,"[None, None, None, 112.277675333994, None, None, None, None, None, 85.3901697019986, None, None, 115.891499665001, None, 112.740776976002, None, None, None, None]"
COCc1cncn1C,"[86.1199626690108, 72.7471183699948, None, None, None, None, None, 82.3887941550143, None, 96.4349556110069, None, None, 85.7484773410213, None, 116.129953085041, 116.150660882025, 94.9904298930157, None, None]"
COc1nn(C)c(=O)n1C,"[53.3734055040054, 111.695346982037, None, None, 79.4470319629509, None, None, None, 75.053841453985, None, 99.0730034470167, None, None, 93.1461809420349, None, None, 94.9446217360243, None, None]"
CN=C1COC(C)(C)OC1,"[74.8291932319815, None, None, None, None, 87.0254581560075, None, None, None, None, 86.7179787460348, None, None, 79.1182172469963, None, 101.625710058992, None, None, None, None, None, None, None]"
CCc1ccc(CCO)o1,"[75.0149358960476, 110.399540896991, None, None, None, 111.654558896962, 72.6178515159288, 97.0819173900143, None, None, 100.612283024054, None, None, 83.4524219100755, None, 118.192575168041, 118.160572209015, 85.3242812570222, None, 93.8885240890155, None, 104.049777326043]"
CCc1nc(N)nnc1C,"[None, None, None, None, 113.49629781202, None, None, None, 102.522420419976, None, None, None, None, None, None, 104.861146463028, None, 90.2985451000192, None, None]"
C=C[C@H](C)OCOC,"[None, None, None, None, 90.6286148340062, 88.9732460920123, 83.8904231920397, 109.610762084021, None, 107.495429245011, None, 101.503973313014, None, None, 95.8934153440187, None, 95.7666585260177, None, None]"
CN[C@@H]1C[C@H](C)O1,"[None, None, None, None, None, None, None, 95.375720419006, None, None, 96.4562909169887, None, 101.556684068988, None, None, 100.693859193991, None, None]"
CCC[C@@H]1CC(=O)C[C@H]1C,"[89.0498021899973, 87.2036707119856, None, None, None, None, None, None, None, None, 99.6772946139892, None, None, 96.856641659048, None, 97.0837999170452, None, None, 90.7321538190302, None, 90.5376260290219, None, None, 99.7406730230432, None, None]"
CC[C@H]1CC(=O)C[C@@H]1CC,"[88.823898949997, None, None, None, None, None, None, None, None, None, 99.962811209053, None, None, 96.7995383400495, None, None, 90.5997494200435, None, None, None, None, None, None, None, None, None]"
C[C@@H]1COCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 98.760503965021, None, None, None, 93.5484142110538, None, 93.3212559530209, None, 99.5850507910437, None, 100.461680864042, None, None, None]"
CC1(C)COC[C@]1(C)O,"[84.7752108819817, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.5416404290196, None, 90.8990712130011, None, 100.476113571006, None, None, 104.735644663023]"
CN(C)C(=O)C1(O)CC1,"[None, None, 90.7396839270468, None, 88.9694810380218, 101.032714054027, None, None, None, None, None, None, None, None, None, 90.6455575770348, None, None, None, None]"
CN(C)C1(CCCO)CC1,"[78.775597333041, None, 88.0244524840179, 87.5971188550267, None, 86.4092443180295, 97.6818159939978, None, None, None, 90.9982176350362, None, None, None, None, None, 95.6148013480444, None, 97.0229315440205, None, 91.1720376279897, None, 105.265262259042, None, None, None, None]"
COC(=O)CC1(N)CC1,"[None, 101.637005220999, None, None, 85.7409472330047, 96.6727815220128, None, None, None, 98.3005398679695, None, None, 92.497964144995, None, 95.5790333350277, None, None, None, None, None]"
CN(C)C1(CC#N)CC1,"[78.993970464989, None, 89.2324073090357, 82.3549086690285, None, None, None, None, None, 91.8648075640241, None, None, None, None, None, 88.1957624410134, None, None, None, None, None]"
C[C@H](/N=C/N(C)C)C(=O)O,"[None, None, None, 96.8704468570132, 84.7959186790364, None, None, None, 112.482243268048, None, None, None, None, 99.2612561470408, 91.1651350290784, None, None, None, None, None, None]"
Cc1ccoc1CN,"[109.682925619017, None, None, None, None, 103.349477282028, 71.7230236820121, None, 89.9333348620495, None, None, 117.950984203009, 117.368028342019, 77.3950775330308, None, 99.8379369180116, None]"
C[C@H](N)CN1CCCC1=O,"[None, None, None, 97.9805102779571, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC[C@@H]1C[C@H]1N,"[89.1652638459912, 87.47036203699, 87.9347186970304, 85.0193118829718, None, None, None, None, None, 100.018032001021, None, None, 97.0285791250419, None, 96.7085495350295, None, 97.6692658140295, None, 95.568365682019, None, None, 107.803536164018, None, None, 94.5511735930189, None]"
C[C@@H](O)CC(=O)OCCO,"[None, None, None, 94.701775752817, None, 101.18017866894, 92.9328278818601, 84.8511394708614, 94.32589786191, 99.1959952108845, None, None, None, 103.442976122934, 93.5628469179103, None, 97.7646471819314, None, 94.6421623980389, None, 102.113912060937]"
C[C@H]1N[C@@H]1C(=O)N(C)C,"[None, None, None, None, None, 93.8044378830137, 90.5451561370386, None, None, 98.1863332300438, None, None, None, 96.89429219906, None, 91.6972626610191, None, None, None, None, None]"
CC(C)c1ncnn1C,"[77.7546401899791, None, 107.76839566, None, None, None, None, None, None, None, None, None, 88.1537193380125, None, None, None, 116.092930054028, 93.8822489990313, None, None]"
CCn1ncnc1C(C)C,"[85.0676300759925, None, None, None, None, None, 107.694977107007, 77.9378728180158, None, None, 101.140018093006, None, None, 91.4236687370321, None, 116.012608902052, 88.4084879920114, None, None, None, None, None, None]"
c1nc2n(n1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 92.0034870530307, None, None, None, None, None, None, None]"
CCn1nccc1CN,"[85.1893668219705, None, None, None, None, None, 103.008112385998, 76.2680713690226, None, 100.981885825013, None, None, 91.8478648209955, None, 115.120918612985, 118.611751180017, 81.5247142620201, None, 99.6848247220058, None]"
CC(C)(CO)CON,"[87.4998549599869, None, 87.5920987830037, 99.741928040933, None, 60.6456073050148, 58.3451593110087, None, None, None, None, None, None, 94.452654680018, None, 105.069479451001, 96.9419828830109, None, 84.4721240349979, None]"
C=COCCON,"[None, 101.154450800005, 66.9225798320044, None, 56.9257339530255, 55.7830400640212, None, None, 108.77366507803, 95.7836012690106, None, 93.6971338439993, None, 82.8299329820063, None]"
NOCC1(CO)CC1,"[57.3210646230261, 57.548850389986, None, 96.8415814430147, 95.9003179430013, None, None, None, 82.6008921970139, None, 95.2772015060407, None, 93.1681437570151, None, 107.285213730043, None, None, None, None]"
CCO/C=C/CCCO,"[89.8624263450145, 63.590507041999, 100.753472548983, None, 103.263508548995, 74.2430998259988, 85.9072371180129, 94.721856041016, 101.445614976055, None, None, 95.9266733210417, None, 108.080267632997, 110.98375177605, 82.2789800800419, None, 96.8353063529949, None, 92.7928933749281, None, 103.08215844806]"
CCNC(=O)OCCN,"[84.2700661370086, 97.6184375849795, 103.416620744965, None, 100.990043442028, 94.1614905039684, 82.0662545290082, 88.2666709580127, 101.015143802, None, None, 92.0223123230188, None, 107.140259151016, 98.5722512650326, None, 90.6499501400237, None, 99.8862551109966, None]"
NC(=O)CC(=O)CCO,"[106.369678099036, None, 82.4346023120057, None, None, 88.7548729599572, 83.392808555012, 97.7740598170146, 117.849955254015, None, 93.0934701860253, None, 93.5176662700244, None, 91.9689740580108, None, 107.805418691013]"
COCn1nnc(N)n1,"[85.9906958150162, None, 83.7159756899808, None, None, None, 117.178520623998, None, None, 98.6080192780136, None, None, None, None, 97.9974530210213, None]"
CN(C)CCCCON,"[79.6221069740083, None, 80.5821957440098, 80.8783799920467, 89.1037679639681, None, 58.2322076909372, 57.9241007720017, 91.3665654180336, None, None, None, None, None, 92.1421665420015, None, 96.973358333003, None, 99.4193884149983, None, 94.9320715560203, None, 84.2769687360269, None]"
Cc1cccn1CCN,"[110.323612307933, None, None, None, None, None, 74.9026117850101, 87.0009853049623, None, 86.4945855420281, None, None, 117.285197154049, 117.355478162015, 117.573223785036, 91.7506009259914, None, 90.5759040780323, None, 98.3940387090188, None]"
NCCn1cc[nH]c1=O,"[88.9525382950289, 77.6856142000107, 75.6882530529884, None, None, None, None, None, None, 98.8709455490275, None, 88.9286929530178, None, 94.3961788700179, None, 115.917227534043, 115.513739247027, 85.3688343960168]"
O=C(O)n1nccn1,"[None, 111.880462136998, None, None, None, None, None, None, None, 116.401036972999, None]"
CC(C)C[C@H](O)C=O,"[88.0382576820187, None, 87.447144204013, None, None, None, None, None, None, None, 94.7789593600145, None, None, None, 98.0526738130246, None, None, 106.429918963026, 91.4418664980218]"
C[C@H](C#N)CCCN(C)C,"[None, None, None, None, 91.6288641799777, 82.061861966055, 80.555840366005, 80.563370473986, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CCC#N)CN(C)C,"[None, None, 84.3001865689326, None, None, None, 80.1021513590447, 80.053833166024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CCCN(C)C=O,"[79.2713294430378, None, 79.4715048140318, 81.0691427280288, 81.8993371350016, 97.4722279880276, 97.3329209900226, 96.8045584120012, None, 91.3571527830574, None, None, None, None, None, 89.2945307000572, None, 97.3078206300503, None, 93.1053928570308, None, 91.9997219989332, None, None, 93.316863390032]"
CC(C)CC/C=C/C=O,"[87.7188556010047, None, 86.899328847005, 72.3084895789964, 101.610649842995, None, 99.0560607039882, None, None, None, None, 94.8115898280035, None, None, None, 98.2095510630209, None, 80.0632458010002, None, 106.504592534016, 111.323861654012, None]"
COC(OC)N1CCC1,"[None, 91.1927454250087, None, None, 86.0754095300163, None, None, None, None, None, None, None, 94.5486635569896, None, None, None, 94.8693206560004, None, 100.808693341022, None, None, None]"
C1=CN2COCC2=CN=C1,"[None, None, None, None, None, None, None, None, None, None, None, 110.504334900119, 102.238786352121, None, None, None, None, 107.044250274116, 98.6067642601238]"
COC(=O)CNC1COC1,"[None, None, None, 85.963712927906, 79.7124682699228, 87.7307782718676, None, None, None, None, 98.4894200770277, None, None, None, None, 97.2438147120336, 93.033229321892, None, None, None, None]"
N[C@H](C(=O)O)C1COC1,"[None, None, None, 110.658702113979, None, None, None, None, None, 100.929802578001, None, None, None, 99.0566882130222, None, None, None, None]"
COC(=O)[C@H](N)C1COC1,"[None, 100.152318927038, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CNCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 99.1451669820129, None, None, 96.1745393759867, None, None, 91.5648582619966, None, 94.2286339670129, 90.9975901260021, None, 98.7335210780178, None, None, 100.225737479996, None]"
CN1CCNCC1(C)C,"[79.0460537120002, None, None, None, None, None, 80.5734106179963, None, None, 90.2916425010009, None, None, 90.5846892040101, None, 91.5786634599975, None, 95.2213532050034, 92.2187226400223, None, None, None, None, None, None, None]"
CC1(C)CNCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.1325045610182, None, 94.4488896259918, 90.2677971589898, None, 98.1800581399883, None, None, 98.8176072840195, None]"
CCN1C(=N)C(=O)NC1=O,"[86.2542495949928, 101.368431368893, None, None, None, None, None, None, None, None, 102.003470477037, None, None, 95.0192953070498, None, 100.602870389042, 120.805522644043]"
C=CCn1nccc1C=O,"[None, 92.8819996530242, None, None, None, None, None, 106.689707688977, None, None, 109.989777519992, None, 108.068972471026, 80.0249677520256, None, 116.340796109008, 119.054145025006, 90.4033391030043]"
C1CN2CN1C2,"[None, None, None, None, None, None, None, None, None, None, None, 103.266646094023, None, None, None]"
CC[C@H](C)CCN(C)C,"[89.683586279931, None, None, None, 80.0011224100501, None, 80.2653036990252, None, 99.1194391130422, None, None, 97.5092510190411, None, None, 100.378222167039, None, None, 96.7600052730423, None, 91.6545920490198, None, 91.4644568220361, None, None, None, None, None]"
CC[C@H](C)CC(=O)N(C)C,"[88.907985155963, None, None, None, 84.0868335090075, None, 91.3201297520081, 89.871211471028, None, 99.503474621, None, None, 96.9764958780308, None, None, 99.830406809995, None, None, 92.5858154050229, None, 90.8821284700082, None, None, None, None, None]"
OC[C@@H]1CCCO[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 90.4541673320186, None, None, 98.3043049220313, None, 98.6243345120437, None, 96.3784798010425, None, None, None]"
Cc1c(O)c(=O)n(C)n1C,"[111.268640862044, None, 119.552387170997, None, None, None, 64.8605852580026, None, None, None, 87.0424008990004, None, None, 79.7243909409997, 93.152456032019, None, None, None, None, None]"
CCN(C)c1ccncc1,"[81.1337761550083, 78.0966325950074, 78.0696497080398, 97.7313892049797, None, None, None, None, None, None, 100.51690165601, None, None, 90.7723143950358, None, 90.4171443010051, None, None, 110.436563928041, 105.621059862035, None, None]"
CN1C(C#CC#N)N1C,"[None, None, None, None, None, None, None, None, None, None, None, None, 92.3398318770375, None, None, None]"
CN1C(C2CC2)N1C,"[None, None, 103.653819147008, None, None, None, None, None, None, None, None, None, 101.209671592008, 105.549523836037, None, None, None, None, None, None, None]"
CN1C(C#CC2CC2)N1C,"[None, None, 126.682144428973, None, None, None, None, None, None, None, None, None, None, None, 95.4685917510212, 96.8095784839885, None, None, None, None, None, None, None]"
O=CC1(CO)CC1,"[None, 93.6011249670277, 90.462324948998, None, None, None, None, 88.3206367320192, 89.9220397000067, None, 103.262881040032, None, None, None, None]"
COC(=O)N1CCC1=O,"[93.0319743040022, 99.0202926910071, None, 104.971588047034, None, None, None, None, None, None, None, None, None, None, 97.2908778869861, None]"
CCn1ccc(C=O)c1,"[84.2706936460071, 86.3232755849969, None, None, None, 107.635991261013, None, None, None, 101.023301419015, None, None, 90.87522587099, None, 117.728846017035, 118.109743980001, 88.9494007500011, 118.16245473601]"
Cc1c(CN)cnn1C,"[111.168866931011, None, None, 76.0791911600358, None, None, None, 94.0629715910387, None, 88.2007825130364, None, None, 82.6052847600384, None, 98.1417800910136, None, 114.970316453044, 92.6592339580159, None, None]"
CN1C(=O)CNCC1(C)C,"[91.5617207170402, None, None, None, None, None, None, 81.483926177016, None, None, 92.6410361970261, None, None, 80.4523013810167, None, 93.4844082930013, 93.1800664280207, None, None, None, None, None, None, None]"
N[C@H](O)CCCO,"[None, None, None, 92.6749216829762, 88.0846933480085, 97.9591749719753, 101.864790987995, None, None, 106.06910128801, 97.0844274260079, None, 97.2620124730233, None, 93.1016278030047, None, 104.657206038008]"
CN(C)/C=N/CC(=O)O,"[85.2458426320063, None, 97.6642457419708, None, 77.9265776560087, 82.9987329029725, None, 112.885731554992, None, None, None, None, None, None, 105.750954224993, 79.5210780250136, None, None]"
CNC1CCC(CO)CC1,"[82.4013443350183, 82.6718007139775, None, None, None, 85.0092717390328, 95.0186677980157, None, None, None, 91.2925193560065, None, None, 93.6400305250365, 90.8720883260336, None, None, None, None, 96.5830477349184, 93.6569732680294, None, None, None, None, None, None]"
COC(=O)[C@@]1(C)COCO1,"[None, 99.6346240019899, None, None, None, None, None, None, None, None, 98.4913026040229, None, None, 101.389766675053, None, None, 93.4109897400084, None, 93.3796142900162, None]"
Cc1cc(C(=O)CO)no1,"[114.133219447053, None, None, 104.077387722045, None, 86.6784456790276, 89.7676724859327, None, None, None, 90.538253538056, None, None, 121.613126727073, 77.0160620970247, None, 111.510231827041]"
CCOC(C)(O)OCC,"[None, None, 93.5051160899847, 90.2326566550428, 104.252462732995, None, None, None, None, None, None, None, None, 102.566346050007, None, None, 109.742538974009, None, None, None, None, None]"
CN(C)c1ccno1,"[71.8522905359711, None, 107.204265068962, None, None, None, None, None, None, None, None, None, None, None, 120.116517761999, 114.377947957006]"
CNCc1cc(C)no1,"[None, None, None, None, None, 109.441334654021, None, None, None, 92.1867196810317, None, None, None, 78.5032584270152, None, 120.55640157103, 92.8575268020146, None, None]"
Cc1nonc1[C@H](C)O,"[None, None, None, None, None, None, None, None, None, 92.5180444330156, None, None, None, 100.319863830008, None, None, 104.389259695006]"
Cc1[nH][nH]c(=O)c1C(C)C,"[108.700246525001, None, None, None, None, None, 108.970075394998, 77.1334062800137, None, None, 90.0556991170259, None, None, None, 80.4397512010128, 86.6746806250371, None, None, None, None, None, None]"
COC(=O)[C@@H]1CCCN1O,"[None, 100.595967789988, None, None, None, None, None, None, 60.8231923520302, None, 98.3545056420116, None, None, None, 97.0712497370412, None, 96.8102059930582, None, 92.6485663051498, None, None]"
OC[C@@H]1CCCN1O,"[None, None, None, None, None, None, 61.9012528139479, None, None, 93.43860013601, None, None, 96.5265719250253, None, 96.2165824790232, None, 92.5287120860244, None, None]"
C#CC[C@](C)(N)C(=O)O,"[None, 126.461261260996, None, None, None, None, None, 111.787590804983, 131.77814501802, 89.3133559700097, None, 101.458792665021, None, None, 100.710174428021, None, None]"
CC[C@@H]1CCC[C@H]1C(C)=O,"[88.778718302004, None, None, None, None, None, None, 84.5612303130226, None, None, 99.014645110057, None, None, 96.4242879580338, None, None, 95.6970050270509, None, 95.1698974670263, None, 95.4842794760529, None, None, None, None, None]"
CC(C)[C@H](N)CN(C)C,"[86.9168990989606, None, None, None, None, 79.2776045329863, 78.4059945319754, None, None, None, None, 95.9178881950283, None, None, None, None, 99.1539521080264, None, 91.390410760009, None, 91.6294916890118, None, None, None, None, None]"
COC(=O)[C@H](N)CN(C)C,"[None, 101.438084868002, None, None, None, None, 80.2960516399832, 79.1031570309987, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCNCC=C(C)C,"[None, 91.8183718981057, 70.0990303900816, 68.9099008350876, 91.5541906091306, None, 97.3090756480828, None, 109.532950968111, None, 106.940083780129, 76.4519315061292, None, None, 76.5523329461254, None, 107.574495379133, 87.307837206115, None, None, None, None, None]"
CONC1=C(C)N=NC1=O,"[52.1773733499575, None, 92.9993438360132, None, 113.07649429101, None, None, None, None, None, 97.3542562960044, None, None, None, 74.8210356150021, None, None]"
C=C/C=C/C=C/C(C)=O,"[None, 116.960775001012, None, None, None, None, None, None, 110.344320105024, None, None, 108.795000384047, 108.909834531043, 109.288222458015, 110.38824573502, 94.4545372070489, None, None]"
CCOC(=O)C1CNC1,"[90.0349913200069, None, 101.468205299962, None, 94.2612644350018, None, None, None, None, 101.365293824008, None, None, 95.9404785190426, None, 92.6887268810127, None, None, 92.8782345990337, None, None]"
C=C(C)C(=O)N1CCC1=O,"[None, None, 96.5284544519849, None, 100.339944117993, None, None, None, None, None, 109.434432055038, None, 89.0610973520402, None, None, 98.7115582630375, None, 98.1988834099051, None]"
CC(=O)C(=O)[C@H](O)C=O,"[None, None, None, None, None, None, None, None, 94.0278310870204, None, None, None, 112.170998804013, 88.9795211820321]"
CC(=O)C(=O)C(=O)C=O,"[None, None, None, None, None, None, 57.2300758180061, None, 93.4913108920196, None, None, 74.5919948300453]"
Cc1ccnn1CC(C)C,"[110.917235822004, None, None, None, None, 96.1939921550089, 81.6922591650251, 88.2240003460134, None, None, 89.7155892390285, None, None, 118.741018034012, 114.977219052027, 92.1948772980111, None, 96.2686657260344, None, None, None, None, None, None]"
Cc1ccn(CC(C)C)n1,"[108.386492025116, None, None, None, 96.2761958340867, None, 89.1018854370799, None, None, None, 91.410491048101, None, None, 118.800003880113, None, None, None, 96.0383699231164, None, None, None, None, None, None]"
CCCC[C@@H]1C[C@]1(C)C=O,"[89.0792951129942, 87.7797239739937, 85.5533220420147, None, None, None, None, None, None, None, 100.256485421025, None, None, 96.785733142013, None, 97.0505419400222, None, 95.5909560060333, None, None, 107.910840203033, None, 97.6021223510564, None, None, 88.5772879130132]"
CN[C@H](C)C1CCNCC1,"[83.0024979569987, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC[C@@H]1CNCCN1,"[86.8497556360231, 82.5293561710161, None, None, None, None, None, None, None, 99.4532739010197, None, 89.2650377770246, None, 97.6083974410048, None, None, 90.4529123140218, None, 93.9606876240116, 90.7252512200119, None, 90.6781880450238, None, 92.4264281189973]"
CC[C@@H](O)[C@H](C)CN(C)C,"[89.1244757609872, None, None, None, None, None, 81.5755424909987, 79.1163347200011, None, 100.015521965027, None, None, 97.5939647340413, None, None, 107.063075543997, None, 99.4106032889134, None, None, 91.6834574630182, None, 93.0903326409975, None, None, None, None, None]"
C=CCCCC(C)(C)C=O,"[None, 99.6195637860279, None, 88.0796732759855, 73.1380564770422, 73.8025885080052, None, 81.3000660399808, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(O)OC[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, None, 101.817100304044, None, None, 102.036728454025, 95.5049872730363, None, None, 103.508864568018]"
CON(C)C(=O)CCCO,"[55.119135542021, 61.2869215030008, 78.2083291970821, 77.2011772519853, None, 89.6490732850181, 88.4888091440226, 89.1188281800014, 98.1568403070826, 96.9984586929396, None, None, 92.7345350380754, None, None, 92.5462823380513, None, 97.944114756049, None, 91.4299438271589, None, 103.459918866034]"
CN1CC(=O)CCC1=O,"[94.873713219025, None, None, None, None, None, None, None, None, 93.1411608700119, None, None, 78.2522548270425, None, 89.6189528530228, None, 93.9173895030496, None]"
CC[C@@H]1C=C[C@H](C)N1C,"[89.3836369779749, None, None, None, None, None, None, 78.2924154030124, None, 99.3698152040164, None, None, 97.0335991970293, None, None, 112.802272858025, 113.33691052603, None, 100.511254075024, None, None, 90.0500515360045, None, None]"
COC(=O)C1=CCCN1,"[78.5948747410335, 102.103244407964, None, 109.612017102018, None, None, None, None, None, 96.998458693011, None, None, 116.945087276016, None, None, None, None, 83.0815640910487]"
CCOCCCCC(C)=O,"[87.3241524400025, 85.0331170809726, 85.8871568299922, 86.3885365210105, 89.5536919170093, 83.6268694119917, 84.7168525449507, 85.0475497879718, None, 101.306935487012, None, None, 93.5628469179817, None, 93.1637511940262, None, 97.9208969230006, None, 97.427047339999, None, 90.4422446610131, None, 95.0933413690412, None, None]"
CC(=O)C(C)(C)OC=O,"[85.5188090470305, None, 79.4489144900175, 78.4191722209778, None, 83.3815133930048, 98.5810363910104, None, 93.9537850249934, None, None, None, None, None, None, None, None, 97.0837999170095]"
COC[C@@H]1O[C@@H]1C,"[84.6848495860315, 81.6571186610068, None, None, None, None, None, 95.5827983890182, None, None, 92.9064725040337, None, None, None, 98.253476693017, None, None]"
C#CC[C@H](CC)C(C)=O,"[None, 124.591911949972, None, None, 89.8266583319978, None, 85.2314099249713, None, 132.209243701001, 87.9227960259892, None, None, 97.5205461810126, None, 100.274683182015, None, None, 94.8417102599988, None, None]"
CCC1(CO)OCCO1,"[91.8604150009995, 87.8550250539819, 84.4300809320327, 97.7979051590258, None, None, None, None, None, 99.6032485520334, None, None, 98.4793799330173, None, 93.3463563130289, None, 104.298270890022, None, None, None, None]"
CCc1c(C)c[nH]c1OC,"[77.3084812909641, None, None, 108.675146165029, None, None, None, 104.421890162995, 43.6369758600111, None, 98.735403605013, None, None, 87.8638101800311, None, 89.0529397350251, None, None, 118.117274088017, 76.3985932410141, 94.9866648390252, None, None]"
CCCOC[C@H](C)C(C)=O,"[90.3675710900232, 86.0565842599925, 87.0913466010195, 87.1741777889888, None, None, None, 85.2596478300071, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(O)c(=O)[nH]n1C,"[106.021410604023, None, 119.380449705003, None, None, None, None, None, None, 87.2181034190205, None, None, 79.6177144110193, 76.2486185900004, None, None, None]"
CO[C@H](C)[C@H](C)N,"[83.9858045599773, None, None, None, None, None, 94.3610383659996, None, None, None, 100.500586422015, None, None, None, 101.084169792004, None, None, 99.5555578680112, None]"
C[C@@H]1CC[C@](O)(CN)C1,"[None, None, None, None, None, None, 90.1843384620222, None, None, None, None, None, None, 95.1686424490294, None, 95.9203982310219, None, 104.782080329013, 92.4214080470099, None, None, None, 96.77506548904, None]"
C[C@@H]1CCC[C@]1(O)CN,"[None, None, None, None, None, None, None, 89.2945307000215, None, 99.5655980120215, None, None, None, 95.2985368120225, None, 94.8147273730312, None, 96.1927371370477, None, 105.211923994034, 91.8139793350454, None, 99.0855536270207, None]"
CCc1nc(N)cc(N)n1,"[81.9526754000097, 98.580408882012, None, None, 108.924894747041, None, None, None, None, None, None, None, None, 88.527087193033, None, 101.097347481042, None, 114.405558353043, None, None]"
CN[C@H](C(C)=O)C(C)C,"[83.6551073170275, None, None, 84.4332184769891, None, None, 88.1719170989666, None, 90.9398592980052, None, None, 94.6365148170175, None, 94.4539096980148, None, None, 94.9446217360243, None, None, None, None, None, None]"
C/C=C(\CC)N(C)CC,"[99.9239056510086, None, 92.1120461099706, 77.6040380300026, 89.5938524929792, 68.1286521300269, 68.0627636849793, 81.5529521670201, 83.4863073960256, None, None, 105.400176694022, 90.4554223500155, None, 100.912859835009, None, None, 90.2383042359929, None, None, 91.5403854110228, None, 100.108393297007, None, None]"
CCCN(CC)[C@H](C)C=O,"[88.831429057978, 79.3899286439881, None, 78.1116928109694, 81.0835754349924, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(CC)CN(C)O,"[82.0995125060313, 77.8117435090133, None, None, 76.1488446590026, 62.5111915620131, 68.7636912380287, 63.227806840023, 99.3647951320648, None, None, 90.8758533800241, None, None, None, None, None, None, 91.6012537840118, None, 94.1326250900412, None, None, 71.6031694630294]"
C[C@H](O)N1CCCCC1,"[None, None, None, None, None, None, None, None, None, 100.750962512989, None, None, None, None, 91.7430708180104, None, 98.4398468660101, None, 97.7552345469908, None, None, None, None, None]"
CCCC=C(OC)OC,"[89.4250525720487, None, 101.589314536942, None, 101.266147402008, 46.7456554460098, None, None, 99.9201405970181, None, None, 97.1703961590049, None, 85.3249087660206, None, 109.125070118035, 96.6890967560073, None, None, None, None, None]"
CC[C@@H]1COC(CC#N)=N1,"[91.0364956839752, None, None, None, None, 97.1390207089058, None, None, None, None, 100.294135961037, None, None, 98.109149622989, None, None, 95.1416595619906, None, 86.6847207690474, None]"
NC(N)N1CCC[C@@H]1O,"[86.4136368810184, None, 80.7535057010053, None, None, None, None, None, None, None, None, 89.303315826035, None, None, 89.8831341420336, None, 97.8989341080204, None, 97.1045077140286, None, None, 105.675025636042]"
Cc1ncoc1/C=N/O,"[None, None, None, None, None, 123.491888673002, None, None, None, 87.0831889840045, None, None, None, None, None]"
Cc1ncoc1CN,"[None, None, None, None, None, 105.224474174002, 73.0037695510245, None, 90.6443025590023, None, None, 116.536578917013, 78.2346845750155, None, 100.838186264019, None]"
C=NOCC(=O)OCC,"[None, 52.8237076200022, 56.2028435850314, None, None, None, None, None, 107.717567431021, None, 86.4148918990153, None, 96.3050612480138, None, 101.547271434012, None, None]"
COC(=O)[C@](C)(O)NO,"[None, 99.3114568668784, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C(=O)N1CCCC1,"[82.9102541339819, None, 86.686603296007, None, 85.348126598962, None, None, None, None, None, 91.4506516239996, None, None, None, None, None, 91.1801952450048, None, 97.8418307890219, None, None, None, None, None]"
COC(=N)N(C)C(C)C,"[None, 100.947372830028, None, 98.8527477880021, 80.7541332100394, 79.5511984570446, 82.2545072290323, None, 98.1493101990303, None, None, 99.0742584650492, 91.648944468034, None, None, 91.8315495870724, None, None, None, None, None, None]"
Cc1cc(=O)c(N)c(C)[nH]1,"[None, None, None, None, None, 110.55390811103, None, None, None, None, None, None, None, 114.921370751025, None, None, None, None, None, None]"
CN(C)CC(=O)N=C(N)N,"[79.6308920999861, None, 72.4804270450617, None, None, 93.263525125024, None, 107.902055077019, None, 90.2571295060167, None, None, None, None, None, 76.3552951200165, None, 112.745169539026, None, None, None]"
CC(C)(O)CC(=O)NN,"[85.9172772619875, None, 97.9798827689943, None, 92.2180951309882, None, 84.0410253520162, 80.9643487250081, None, None, None, None, None, None, 104.911974692006, None, None, 79.8059671110078, 85.7980505520032, None]"
CC(=O)/C(C)=N/NC=O,"[None, None, None, None, None, None, 87.1610000999864, None, 94.7613891080232, None, None, 89.0159167040472, None, None, 97.7677847270305, 96.283725942032]"
CN(C)C(=O)C1=NC1,"[None, None, None, None, 85.4999837770067, None, None, None, 90.773569412997, None, None, None, None, None, 103.231505590004, None]"
CCC[C@@H](N)[C@H](C)C(=O)O,"[88.0119023040139, 87.1522149740085, None, None, None, None, None, None, 110.707020307, 99.977871425015, None, None, 96.0239372160459, None, 96.8321688080028, None, None, 98.1367600190263, None, None, 99.8755874580236, None, None, None]"
CN(C)C1(C)OCCCO1,"[82.2814901159642, None, 81.7154769979665, 87.1666476810434, None, None, None, None, None, None, 91.0628510620157, None, None, None, None, None, 104.12947096902, None, None, None, None, 99.3773453119974, None, None, None]"
CC[C@H](C(C)=O)N(C)C,"[88.8784922330018, None, None, 82.5895970350424, None, None, 78.7360642659981, None, 99.6176812590327, None, None, 97.0725047550381, None, None, 94.2085536790279, None, None, 90.7371738910175, None, None, None, None, None]"
C=CCN(C)C=C(C)C,"[None, 89.7896353009843, 48.1839060740169, 62.5789625339847, 91.6803199180262, None, 94.7168359690287, None, 109.300145129021, None, 105.655572857019, 74.5518342540397, None, 88.8835123050248, None, None, 100.450385702035, 83.8540276700246, None, None, None, None, None]"
Cc1ncc(O)c(C)n1,"[102.43645168705, None, None, None, 113.594816725021, None, 99.3007892139767, None, None, 91.60815638303, None, None, 104.354746700022, 86.1638882990426, 92.0047420710275, None, None]"
CC1=NC(C)=N[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 89.8065780440128, None, None, 91.9319510270329, None, None, None, None, 88.3162441690302, None]"
CC(C)=CCCN(C)C,"[98.4379643390149, None, None, 98.321875173987, 64.9245911760194, 79.6716801850258, 78.8709787009785, None, 87.3247799490009, None, None, None, None, None, 106.571735997025, None, None, 90.578414114026, None, 91.4870471460148, None, None, None, None, None]"
CC(=O)N(C)COC=O,"[86.6495802649935, None, 92.7050421149715, None, 91.701655224008, 88.5183020669125, 99.6528217629796, None, 97.7188390250114, None, None, 93.0897051319991, None, None, None, None, 97.6924836470066]"
CCc1c(C)c[nH]c1O,"[76.6182213910303, None, None, 108.796882910971, None, None, None, 116.712908945996, None, 98.2472016030328, None, None, 87.7345433260364, None, 88.6218410520434, None, None, 118.471816673014, 77.9353627820222, 64.5022776190155]"
CN[C@H](C)C(C)(C)O,"[82.2400745220331, None, None, None, 82.4057368980429, None, 97.444617592026, 91.6420418690158, None, None, 93.3883994160297, None, 100.748452477031, None, None, None, None, None, None, None, None, 105.959914722036]"
CC[C@]1(C)CN=C(C)N1,"[89.2913931550294, None, None, None, None, None, 104.963430429983, None, None, 99.3836204020172, None, None, 97.6153000400231, None, 100.284095817027, None, None, 84.9364806950026, None, 93.9305671920163, None, None, 91.6451794140079]"
CO/N=C1/CNC[C@@H]1O,"[66.0139468000513, 52.6197671950534, None, None, None, None, None, None, None, 96.8585241860433, None, None, 75.5320033120262, None, 97.1609835240644, 91.3885282330495, None, None, 104.925152381044]"
CO[C@@H]1CNC[C@@H]1O,"[79.6572474779552, None, None, None, None, None, None, None, 95.4610616430045, None, None, None, 89.6264829610038, None, 91.3195022430097, 89.3899120679947, None, None, None]"
COC1(C=O)CCCC1,"[82.3693413759921, 71.3979740200124, 77.6849866909766, None, None, None, None, None, None, 94.0993671130182, None, None, 88.223372837015, None, None, None, None, None, None, None, None]"
CNC#Cc1ccccc1,"[65.2188928970254, 117.508590357985, None, None, None, None, None, None, None, None, 92.4327032090171, None, None, None, 111.95639072602, 110.847582323037, 111.449990963015, None, None]"
CC(=O)[C@@H]1CN1C(C)=O,"[None, None, None, None, None, None, 90.3719636530122, None, None, 94.5122680350101, None, None, None, 102.67051254403, None, 96.1293587280294, None, None]"
CC(=O)[C@H](N)CCO,"[85.5740298389624, None, None, None, None, 86.2674272839952, 93.9807679119966, 94.4526546799823, None, None, None, 99.1307342750136, None, 97.8750887660092, None, 93.5979874219999, None, 102.369935733004]"
CN/N=C/CC(C)=O,"[75.5144330600349, 62.4998964000059, None, 87.8594176170422, None, None, None, 91.2912643380454, None, None, 85.5602246410329, 103.528944856038, None, None, 95.1040090220499, None, None]"
CC1(C)O[C@]1(C#N)C=O,"[94.8686931470377, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.6076576910514]"
CCN1CCCC=C1C,"[78.5151810980207, 68.2541539299954, None, None, None, None, None, 100.466700936029, None, 100.071370266029, None, None, 89.0397620460227, None, 87.8600451260406, None, 97.8311631360488, None, 81.1444438080171, None, 109.97471730403, 88.1248539240497, None, None]"
CC1=C(C)NCCC1,"[100.835048718991, None, 101.576136847975, None, None, None, None, None, 82.9410020750112, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=NNC(=O)CC1,"[75.4861951549992, 98.9945648220007, None, None, None, None, None, None, None, 100.07074275703, None, None, 82.817382802038, None, 100.921017452024, 92.4992191630275, None, 82.3442410160198, None]"
CCn1ccc(C#N)c1N,"[None, 66.8968519629623, None, None, None, None, None, None, 114.308294458039, None, 99.9885390780237, None, None, None, None, None, 118.922368135018, 79.9295863840524, None]"
CC=C=C=CCOCC,"[85.1397936110243, None, None, None, None, 61.3352396960215, None, 87.6322593590093, 77.4979890090207, None, None, 89.4558005130424, None, 69.7877859260471, None, 93.7573747080256, None, 101.350861117044, None, None]"
CC(=O)[C@@H]1CC[C@@H]1C,"[85.6123078880084, None, None, None, None, None, None, None, 94.8530054220416, None, None, None, 100.07074275703, None, 99.2499609850337, None, None, 98.5709962470357, None, None]"
C=C1C[C@@H]1CC(C)=O,"[None, None, None, None, 80.9900765940144, 85.6135629059696, None, None, 106.700375342021, None, 96.4198953950093, None, None, 88.2672984670111, None, 95.0801636800031, None, None]"
CC(=O)OC(C)(C)CO,"[None, None, 100.488036241975, 96.3351816799735, 88.5189295760179, None, 86.9947102149068, 99.6415266010081, 97.2588749279955, None, None, None, None, None, None, None, None, None, None, 105.025553821005]"
COCC1(N)CCNCC1,"[85.4742559079646, 88.5484224990148, 79.2707019340037, 88.907357647036, None, None, None, None, None, None, 96.3301616080575, None, None, 94.5398784310474, None, 102.612154206999, None, None, None, None, None, 95.4070958690338, None, None, None, None]"
NC1(CO)CCNCC1,"[90.0117734870298, 80.2427133750465, 98.9173812150173, None, None, None, None, None, None, 100.220717408044, None, 91.6119214370205, None, 104.417497600006, None, None, None, None, 93.7743174510541, None, None, None, None]"
Cc1c(/C=N/O)cnn1C,"[111.657696442025, None, None, None, 63.7266764950119, None, None, None, 90.860165655028, None, 88.4505310950122, None, None, None, 91.0026101980251, None, 92.7326525110089, None, None]"
CN(O)c1ccncc1,"[69.8448892450456, 57.9981468340288, 82.2250143059998, None, None, None, None, None, None, 92.7270049300231, None, None, 68.4568393370187, 111.19961487204, 105.868925917016, None, None]"
CO[C@@H]1O[C@H](CO)C[C@H]1O,"[84.8542770159961, None, None, None, None, 100.058192576991, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC[C@@H]2CN=NN12,"[None, None, None, None, None, None, None, None, None, None, 102.479122299014, None, None, None, 97.0750147910317, None, 96.1400263810381, None, None, 81.7838754790435, None]"
c1cc(C2CC2)on1,"[None, None, 119.658436191979, None, None, None, None, None, None, 115.181159477011, None, None, None, None, None, None]"
C/C=C/C[C@H](O)C(C)=O,"[101.122447841014, None, 101.734896625002, None, None, None, 89.0221917940314, None, 86.8171251680342, None, None, 105.843825557044, 108.230869793009, 85.6982766210411, None, None, 106.49266986301, 96.2059148260145, None, None]"
CCC#C[C@H](O)C(C)=O,"[None, 124.770752014984, None, None, None, None, 88.709692312, None, None, None, None, 87.3260349670334, None, None, 106.881725443027, 94.889400944021, None, None]"
CCCCCC[C@H](C)ON,"[89.1445560490078, 87.4371040600027, 87.6912452050031, 87.5488006619703, 88.8326840760105, None, None, None, 57.46476418402, 100.075135320055, None, None, 97.0499144309881, None, 96.9840259860118, None, 97.1998890820375, None, 97.2482072749868, None, 98.1543302710176, None, None, 101.270539965033, None, None, 81.9482828370564, None]"
CCN(C=O)CCC(C)=O,"[82.7565144290133, 96.164499232012, 96.590577843042, None, 94.0046132540077, 76.3797679709903, 83.9437614570121, 84.6559841719974, None, 100.220089899046, None, None, 91.5259527040235, None, 93.1681437570151, 92.4107403940369, None, None, None, 95.1115391300309, None, None]"
CC(=O)CCN(C)C=O,"[84.6785744960117, None, 83.9807844879899, 76.787648820995, 96.438093155999, 96.3558894769925, 96.8560141500139, None, 95.0996164590254, None, None, 90.6581077570031, None, None, None, 92.1176936910277, None, None, 93.6952513170041]"
COC(=O)CC(=O)CC#N,"[97.444617592026, 102.222471118019, None, 86.5692591130179, 82.4333472939732, None, 78.6281327180209, None, None, 99.1206941310033, None, None, 93.3118433180447, None, 89.8373259849709, None]"
Cn1ccc(CCO)c1,"[81.6520985889838, None, None, None, 109.766384315985, 77.7816230769466, 97.700641263986, None, None, 93.0018538720069, None, None, 117.711275765008, 117.455879602011, 90.1084098729998, None, 94.1376451620286, None, 105.493048026002, 118.319959495005]"
CN(C)C(=N)n1cccn1,"[None, None, 96.1117884760381, None, 105.341818356991, None, None, None, None, None, 92.8550167660566, None, None, None, None, None, 99.0999863340199, 118.126686723029, 119.082382930042, 115.39576755504]"
CC(=O)CCCOC(C)C,"[85.3544016889819, None, 85.0017416310162, 85.353146670985, 86.4023417189756, 87.335447601974, 85.1416761379839, 85.667528679976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#C[C@H](C)N(C)CCOC,"[None, None, None, None, 80.6687919860052, 81.2065671990029, 77.6554937679797, 83.7498611760022, 84.1238565399854, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C[C@H](O)C(C)=O,"[None, 99.7036499919583, 97.982392804988, None, None, None, 89.0234468119569, None, 109.930791673998, None, 89.6879788429912, None, None, 87.5343679550068, None, None, 106.63009433402, 96.1563416149969, None, None]"
Cc1cnc2nccnn12,"[115.098955798005, None, None, None, None, None, None, None, None, None, None, 87.7596436860444, None, None, 114.453876546064, 106.567343434072, 110.149792315051]"
Cc1cc2nccn2cn1,"[103.346339737, None, None, None, None, None, None, None, None, None, None, 89.1144356170482, None, None, 114.997926849046, 114.866149959022, None, 107.645403896025]"
CN(C)c1c(N(C)C)c1=N,"[66.1576463610095, None, 92.2645307970136, None, None, None, None, None, None, None, 90.7798445030525, None, None, None, None, None, None, None, None, None, None, None, 91.5159125600846]"
C[C@@H]1O[C@H](CO)[C@@H](C)[C@@H]1O,"[None, None, None, None, 99.8222491929085, None, None, None, None, None, 101.505228331047, None, None, None, None, 94.0341061770403, None, 104.736899681056, None, 99.8812350390093, None, None, None, 104.957155340035]"
COc1c(N)cncc1N,"[53.8446647630284, 102.906455928005, None, 104.602612755003, None, None, None, None, None, None, None, None, None, 92.0725130430347, None, 106.53534047501, None, None, None]"
CCOC(=O)C1(OC)CC1,"[90.2784648119985, None, 99.0485305959002, None, 97.873206239014, None, 73.8320814310021, None, None, None, 101.531583709016, None, None, 96.1914821190509, None, 96.1299862370278, None, None, None, None, None, None]"
CCc1nc(C2CC2)no1,"[81.49647635702, 111.645773770984, None, None, 121.241641399012, None, None, None, None, None, None, 100.477368589038, None, None, 88.1135587620426, None, 102.678042652011, None, None, None, None]"
CN(C)C(=O)C#CO,"[92.7044146060088, None, None, None, 112.216806960969, None, 127.002174018986, 91.9570513870052, None, None, None, None, None, 74.6309003880184]"
CCN1CCN[C@H](C)C1,"[81.9595779989922, 80.088973669971, None, None, None, None, None, None, None, 99.4281735410117, None, None, 90.6976408240103, None, 92.1785620640167, None, 91.6131764550173, None, 95.8689424930092, None, 100.769787783013, None, None, 92.0549427910077, None]"
CCON1C=CCC1=O,"[90.974372293025, 57.4126809369731, 45.1800204910033, None, None, None, None, None, None, 101.597472154028, None, None, 96.3508694050409, None, 116.311303186047, 116.257964921003, 73.9607207759983, None]"
COC(=O)[C@@H](C)CON,"[92.1829546269699, 101.202141484027, None, None, None, None, 58.2711132490173, 56.2718695749998, 98.2559867290106, None, None, None, 101.197121412004, None, None, 95.6405292170151, None, 83.3645706500119, None]"
CC(=O)/C(C)=N/CCCN,"[None, None, 81.7292821959673, 87.9798993450234, None, 75.0670191430231, 72.1139617889882, None, 86.5830643110187, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(O)CCNN,"[81.0584750749844, None, 97.439597520003, 84.2593984840356, 82.1829712029989, 66.7236594790072, 64.8875681450415, None, None, None, None, None, None, 102.365543170051, 98.3162275930369, None, 88.9594408940115, None, 78.697158708025, 78.9412597090151, None]"
C=CCCC1(CO)CCC1,"[None, 98.816352265987, 73.2146125749915, 88.4448835140265, 85.6223480320187, 95.2420610019867, None, None, None, None, None, None, None, None, None, None, None, 93.9657076960346, None, 102.62784193203, None, None, None, None, None, None]"
C=CC1(CO)CCC1,"[None, 99.3189869750021, 71.7462415149892, None, None, None, None, None, 109.104362321016, None, 103.678919507016, 92.6165633460166, None, None, None, None, 98.4298067219998, None, None, None]"
CCN1CCN(CC#N)C1,"[81.770070281007, 74.9402623249864, None, None, None, 67.7860322160002, None, None, None, None, 100.169261670031, None, None, 90.7541166340104, None, 90.1115474180633, None, 91.9219108830226, None, 77.3091088000338, None, 86.5560814240512, None]"
CCc1cccn1CCN,"[74.9095143840284, 107.908330166932, None, None, None, None, 78.1863663819948, 74.9433998700142, 87.1371547580109, None, 98.9198912510466, None, None, 84.0918535810305, None, 117.234996434033, 117.304022424037, 117.497295196013, 91.899320559044, None, 90.7704318680405, None, 98.3909011639197, None]"
C[C@@H]1NCC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 100.727117171014, None, None, None, 94.8768507640527, 78.943142236046, None, 109.783327059013]"
ONCC1CC1,"[64.9020008520407, None, 93.2290121300041, None, None, None, None, 80.2722062980434, 92.6924919350389, None, 105.630472497011, None, None, None, None]"
CCc1cc(=O)cc(N)[nH]1,"[None, None, None, None, None, None, None, 107.581397978008, None, None, 99.3993081270133, None, None, None, None, 114.760728447002, 115.349959398013, 89.1646363370284, None, 87.5431530809846]"
CN(N)C1CCOCC1,"[64.5041601459751, 64.3937185620042, None, None, None, None, None, None, None, 90.8513805290145, None, None, 81.6226056660226, None, 96.5761451360071, None, None, None, None, None, None, None, None]"
CN(N)c1ncccn1,"[64.3479104050486, 70.7478746960486, 88.7812283379977, None, None, None, None, None, None, 91.1130517820316, None, None, 79.0529563110184, None, 104.551157017026, 115.156686626037, None]"
COC(C#CC1CC1)OC,"[None, 72.2752316019734, 114.025287898969, None, 133.725932953953, None, None, None, None, None, None, None, None, 82.4113844789929, 97.5399989599635, None, None, None, None, None, None, None]"
CC#CCNCCCC,"[126.225945386019, None, 114.681034804025, 70.0124341480149, 82.9159017150033, None, 87.6015114179799, 89.212327021015, None, None, None, 78.9826753030175, None, 94.2443216920446, 90.3324305860406, None, 97.4910532580158, None, 97.0831724080111, None, 100.200637120023, None, None]"
CO/N=C/C=C/C(N)=O,"[65.4642489159766, 56.470789927997, None, 114.354730123993, None, 99.5875608270017, 100.955530447008, None, 96.8215011549941, None, None, 105.353741027997, 112.314070856009, 109.68167060102, None, None]"
CNC(=O)COCCOC,"[104.438832906059, 104.786472892038, None, 88.8559019090232, 85.5784224020226, 88.0903409289585, 86.0408965349964, None, 89.2744504120365, 92.1892297170254, None, None, 112.613392649038, 91.1732926460222, None, 97.9510173550316, None, None, None, 96.1688917950366, None, None]"
CC(C)[C@H](CO)N(C)C,"[85.4196626249598, None, None, None, 95.0512982660047, None, 77.2915385480069, None, None, None, None, 92.021057305022, None, None, None, None, 90.1830834439897, None, 102.235021298023, 88.5616001880172, None, None, None, None, None]"
CNCC1CCOCC1,"[85.2383125240253, 83.2478539759856, None, None, None, None, None, None, None, 91.4845371100211, None, None, 92.5186719420497, 90.3669435810248, None, 95.7258704410137, None, None, None, None, None, None, None, None]"
COc1cnc(C(=O)O)o1,"[54.2745084280132, 111.164474367986, None, None, None, None, None, None, None, None, None, None, None, 119.605097927006, 114.854854797014]"
CN1CCN/C1=C\C#N,"[75.0362712019937, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.1340089250221, 110.592813669039]"
CCc1nc(N)oc1CC,"[77.9240676199794, 108.659458439997, None, None, 115.794863279031, None, None, 112.101972813974, 73.4467909050118, None, 100.547022088005, None, None, 86.1168251239831, None, None, None, 82.7125887989815, None, 100.767277747055, None, None]"
CNCCCNCC(=O)O,"[85.720866944984, 84.6409239559997, 83.628751938987, 85.9906958150162, 85.9906958149805, 80.8758699559817, 89.0177992310068, None, 114.424383622996, 92.8286613880161, None, None, 95.0575733559888, 90.3336856040375, None, 99.1414019279867, None, 95.0531807930356, None, 95.7095552070192, 90.0023608520179, None, None]"
CCN(C)C(=O)CCN,"[81.68410154801, 90.4886803269672, 90.4930728899561, 91.8215094429907, None, 84.7752108819817, 78.8621935750007, None, 100.479878624996, None, None, 90.9153864469956, None, 90.4177718100035, None, None, 93.3802417990147, None, 91.669024756019, None, None, None]"
C=CC[C@H](O)CC(C)=O,"[None, 99.073003446981, None, None, None, 84.4181582609558, 84.7833684989611, None, 109.059181673023, None, 105.915361583006, 85.9568103289947, None, None, 106.578011087009, 90.5871992400038, None, 94.379236127025, None, None]"
NCC1(N)CCC1,"[88.4938292160456, 77.0700278709954, 90.0971147110284, None, None, None, None, 98.6481798540192, None, 91.5717608610149, None, 99.0196651820444, None, None, None, 98.3450930070354, None, None, None]"
COCc1nnco1,"[86.2862525539834, 73.7323075000043, 109.04600398402, None, None, None, None, None, 97.0743872819976, None, None, 84.1364067200251, None, 119.391117358012]"
C=CC[C@H](O)[C@@H]1O[C@@H]1C,"[None, 100.641775947051, None, None, None, None, None, None, None, 109.667237894021, None, 106.08541652204, 85.7566349580364, None, None, 106.156952548038, None, None, 98.2986573410456, None, None]"
C=CCC(=O)[C@@H]1O[C@@H]1C,"[None, 91.5679958069887, 69.8411241909124, None, None, None, None, None, None, 109.601349449009, None, 106.997814608019, 77.9460304349952, None, None, None, 98.5603285939913, None, None]"
NCCCc1c[nH]c(=O)[nH]1,"[90.2332841640056, 84.8053313140127, 76.7299179929267, 111.982118595026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1cc(C)c[nH]c1=O,"[60.520105504975, 102.832409866013, None, None, 106.115536954, None, None, None, None, None, 96.9294327030069, None, None, None, 88.4480210590186, None, None, 113.05202144, 88.3193817140223]"
C=CCC1(CO)CCCC1,"[None, None, 71.2241540270232, 82.5450438960122, 95.9731089870315, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OC[C@H]1NNCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 92.6586064490174, None, None, 75.6098144280438, 78.6526055690305, 88.5026143420234, None, 99.0723759380183, None, None, None]"
OC[C@@H]1C[C@H](O)CNN1,"[None, None, None, None, None, None, None, None, None, None, 92.7370450739978, None, None, 92.1798170820135, None, None, None, 92.0154097240005, None, 89.2361723630262, 75.6160895180279]"
Cc1ncc(O)cc1N,"[100.201892137984, None, None, None, 112.255085010015, None, None, None, None, 89.9082345020059, None, None, 105.216316557023, 85.7315345980284, 112.205511799033, 91.9890543460314, None]"
CCC1(C=O)CCC1,"[88.3884077040264, 77.5657599809923, 82.9083716070223, None, None, None, None, None, None, None, None, 96.0772754810182, None, 87.2036707120213, None, None, 97.8368107170345, None, None, None]"
CCC(CC)[C@H](N)CO,"[None, 84.6346488660156, None, None, None, None, None, 98.0150232730126, None, None, None, None, None, 94.8279050620336, None, None, None, None, None, None, 99.5844232820453, None, 92.8405840590217, None, 105.569604124022]"
CCNC(=O)C(=O)NC,"[82.4760179059724, 103.710922465971, None, None, 90.0801719680355, None, None, 103.566595396014, 101.122447840979, None, None, None, None, 113.897903572005, 114.517254955011, 91.5654857709951, None, None]"
C#CC(=O)NCCO,"[None, 119.391117357976, None, None, None, 81.2429627209823, None, 131.854701116005, 109.189703545014, None, None, 91.3766055620082, None, None]"
CC(C)(C)C(=O)CCO,"[75.7974396189981, None, None, 82.3574187049865, None, 84.8348242370096, 83.1480800449878, 97.9064642160014, 99.7996588690012, None, None, None, None, None, None, None, None, 93.4655830230132, None, 93.0156590700434, None, 105.41900196401]"
C[C@H]1CC[C@@H](C=O)[C@@H](C)O1,"[None, None, None, None, None, None, None, None, None, None, 101.581156920033, None, None, None, 97.9987080390182, None, 96.4293080300568, None, None, 87.3467427640168, None, 99.4997095670095, None, None]"
C/C=C/[C@@H]1CC[C@@H](C)N1,"[None, None, None, None, None, None, None, None, None, 86.8196352039921, None, None, 106.411093693002, 106.684060107991, None, 96.6476811620049, None, 96.0471550489872, None, None, 101.426162196997, None, None, 92.437095772006]"
C=CCNC1=NCCN1,"[None, 92.5952280400348, 70.4874584609927, 109.233001666012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.6653885190126]"
Cc1[nH]n(C)c2nncc1-2,"[110.054410947007, None, None, None, None, None, None, None, None, None, None, 85.7302795800316, None, None, 69.6139659329152, None, None, None, 113.17752324004]"
COC(=O)CCNCC#N,"[94.0962295679904, None, None, 91.8579049650058, 78.6676657849925, 84.1577420260069, 75.2740971129996, None, None, 98.4454944470316, None, None, 93.5459041749888, None, 91.6439243960467, None, 96.0841780800365, 80.0456755490089, None]"
Cc1cc(C)nc(CN)n1,"[99.7318878970297, None, None, None, None, None, None, None, None, None, None, None, None, 113.339420562024, None, None, None, None, None, 98.7115582630019, None]"
CCCNC(=O)N(C)C,"[90.1347652510047, 82.7803597709175, None, 93.6287353629937, None, 89.9433750059885, 84.3660750140159, None, 99.4218984509919, None, None, 98.1248373480207, None, 92.7244948939938, None, None, 90.6744229909976, None, None, None, None, None]"
CC[C@H](CN)C(=O)OC,"[89.3127284610112, None, None, 86.3013127700167, None, None, 100.151063909006, None, 99.5543028500143, None, None, 97.1151753670017, None, None, 90.3619235090018, None, 97.8512434240338, None, 97.9867853680126, None, None]"
NOCCCCCC(=O)O,"[57.604071182025, 57.6015611460313, None, 88.7467153429422, 88.1311290140696, 85.6229755409815, 95.233903385043, None, 111.668991604068, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn(CC(C)C)cn1,"[108.421005020029, None, None, None, 81.8246635640118, 88.0815558030164, None, None, None, None, 90.6355174329888, None, None, 118.629321432044, 93.1361407980246, None, 95.6562169419399, None, None, None, None, None, None, 114.614518850015]"
CC[C@@H]1O[C@@H]1CCOC,"[86.9884351250297, None, None, None, None, 83.5421556969559, 85.7440847779967, 86.5290985369766, None, 100.177419287011, None, None, 95.1924877910049, None, None, None, 97.0015962380031, None, 93.6563457589953, None, 95.3901531260052, None, None]"
COCC[C@H](O)C(C)C,"[85.5803049290179, 87.2118283290007, 88.1512093020189, None, None, None, 88.7768357750088, None, 96.0283297790348, None, None, 94.4488896260275, None, 98.7805842530059, None, None, 107.454641160007, 96.3885199450171, None, None, None, None, None, None]"
CN(C)[C@@H]1CC=CNC1,"[None, None, None, None, None, None, None, None, None, 90.0958596929959, None, None, None, None, None, None, 80.474264195997, None, 111.516506916989, 110.103984157989, 84.9753862530114, 87.9780168179924, None]"
CN(C)[C@@H]1CCC=CN1,"[None, None, None, None, None, None, None, None, None, 92.1697769380389, None, None, None, None, None, None, 97.2413046760399, None, 81.1193434480091, None, 111.431165693026, 108.801275474032, 84.2926564610229]"
CCCn1ncc(N)c1N,"[89.5775372589847, None, None, None, None, None, 109.309557764032, None, 108.157451240016, None, 100.588437682007, None, None, 96.2799608880059, None, 91.3753505440114, None, 114.26311381001, 81.8096033480498, None, 79.5173129710231, None]"
CCC1=C(CN(C)C)C1,"[74.2249020649734, 100.590947718001, None, 92.0693754980426, 63.2717324700191, 80.1561171329798, None, None, None, 101.560449123014, None, None, 82.2350544500458, None, 75.1699306190486, None, 90.9624496220551, None, None, None, None, None, None, None]"
CN(CCO)CCON,"[77.7521301539854, 80.3481348869944, 80.5068946639859, 96.9557880810117, 77.8588066840014, None, 55.4774431810081, 56.258064376999, 92.429565664025, None, None, 90.7384289090143, None, 91.6495719769968, None, 104.52919420201, 89.1589887560427, None, 92.9472605890377, None, 82.6285025930155, None]"
OCCCCC1=CC1,"[94.8379452061153, 85.5031213221058, None, 72.5325102921086, 103.230878081113, None, None, None, 102.364915661124, 91.4675943670995, None, 96.2398003121073, None, 96.5711250641268, None, 82.9761425791009, None, 109.089929614123, 98.7523463481129, None]"
CCC(=O)OCCC(C)=O,"[86.7236263270205, 94.1627455219652, None, 102.927163724988, 95.0343555230118, 83.2742093539547, 84.442631112001, 85.9047270820192, None, 100.582790101022, None, None, 91.8466098030344, None, 99.2869840159758, None, 92.1873471899945, None, 95.1278543640254, None, None]"
CC(=O)/C(C#N)=C\O,"[None, None, None, None, None, None, 127.183524119992, 94.7645266530153, None, None, None, 107.518647077988]"
CN1C=C(N)N=CC1,"[None, None, None, 104.595082647022, None, None, None, None, None, None, None, 96.2128174250327, 76.2799940400282, None, 102.508615222046, 57.604071182025, None]"
Cn1ccn(C)c1=NN,"[None, None, None, None, None, None, None, 65.1755947759207, None, 92.097613403007, None, None, 103.678919507016, None, None, None, None, 73.694656960028, None]"
CCN1C(=O)COCC1=O,"[87.3298000210952, 105.186196125099, None, None, None, None, None, None, None, None, 101.538486308248, None, None, 97.5600792480198, None, 86.1663983351076, None, None, None]"
Cc1nc([C@H](C)N)n[nH]1,"[None, None, None, None, None, None, None, None, None, 91.9206558650258, None, None, None, None, None, None, 99.9339457950189, None, 103.146164366006]"
CCc1c[nH]ccc1=O,"[78.4034844959817, 106.421761346011, None, None, None, None, None, None, None, None, None, None, 86.2002838210221, None, 111.314449019, 90.8532630560098, 111.146276607032, 114.666602097026]"
C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[None, None, None, None, 98.5471509050246, None, None, None, None, None, 102.44021674104, None, None, None, None, 95.510007344988, None, 103.614286080001, None, 103.879722386902, None, 103.526434820009]"
CN1CCO/C1=N\C#N,"[88.3055765159858, None, None, None, None, None, None, None, None, 93.7655323250406, None, None, None, None, 95.9919342570197, None]"
CN(C)C(N)=C(C=O)C=O,"[76.4230660920237, None, 96.8296587720091, 105.513755823021, None, 103.299276562012, None, None, None, 92.4960816179997, None, None, None, None, None, None, None, None, None]"
CNCN1C(=O)CCC1=O,"[84.8291766560238, 79.6867404010234, 106.52906538499, None, None, None, None, None, None, None, 92.0235673410156, None, None, 94.0623440820047, 87.6749299710086, None, 93.7912601940113, None, None, None]"
COc1cc(C#N)on1,"[77.1704293109916, 109.732498829999, None, None, None, None, None, None, None, None, None, None, 122.169099701025]"
CCC[C@H](O)CCOCC,"[88.9092401739955, 88.8791197420002, None, None, None, 88.8954349760304, 87.2701866659961, 87.7408184159849, 88.3231467680485, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCN(C)N,"[76.1557472580209, 83.175062931991, 74.3786417700133, 61.2743713229968, 61.2618211430285, 60.5696787160282, 95.4064683600354, None, None, 88.587955566022, None, 86.7989274070444, None, 89.3033158259637, None, None, 75.7886544930203, None]"
Cc1[nH][nH]c(=O)c1C=O,"[113.742281340006, None, None, None, None, None, 109.992915064984, None, None, 91.2931468650049, None, None, None, None, 91.8459822940003]"
C=CC[C@@H]1CC[C@H](O)O1,"[None, 100.931057595998, None, None, None, None, None, None, None, 109.402429096012, None, 105.629217479015, 85.1717965700148, None, None, 97.5494115950111, None, 98.948129156011, None, None, None]"
CN1C(=O)C=C[C@H](O)[C@@H]1O,"[95.4365887920307, None, None, None, None, None, None, None, None, None, 93.3758492360257, None, None, 113.865273104016, 110.306042056013, None, None, None, 107.957903378021]"
NCCN1CCN(N)CC1,"[85.4548031290137, 69.8034736510074, 78.4072495500079, None, None, None, 63.0985399860283, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCn1cc(C=O)cn1,"[91.7430708180461, 84.3999605000017, 103.375205151034, None, None, 107.313451635043, None, None, None, None, 101.121820332052, None, None, 98.3846260740426, None, 92.7113172050627, None, 118.252816032068, 89.3917945950613, 115.142881428036]"
CC[C@@H](N)c1occc1C,"[91.0239455040069, None, None, None, None, None, None, None, 109.756971681009, None, 100.065722685007, None, None, 98.1147972040104, None, None, 99.9464959750229, None, 117.369910869049, None, 89.9176471370178, None, None]"
CC[C@@H](N)c1cc(C)co1,"[90.4573048770464, None, None, None, None, None, 109.817212545035, None, None, None, None, None, None, 98.3959212360497, None, None, 100.860149079035, None, 118.071465931062, 90.2734447400469, None, None, 117.787831863029]"
CC[C@H](N)c1ccoc1,"[90.2853674110168, None, None, None, None, None, None, None, None, 100.07074275703, None, None, 97.583924590031, None, None, 99.4043281990363, None, 117.771516629034, 117.510472885051, 117.472194836041]"
CC(C)(C#N)CC1CC1,"[78.8885489530055, None, None, None, None, 97.9673325889904, None, None, None, None, None, None, None, None, None, 97.1132928400421, None, 103.761750695021, None, None, None, None]"
CC[C@H](N)c1ccno1,"[90.606652019026, None, None, None, None, None, None, None, None, 99.148932036039, None, None, 97.4716004790292, None, None, 100.552042160028, None, 120.58463947603, 115.173001860032]"
C[C@H](N)CCC1CCCC1,"[None, None, None, 88.6256061059982, 83.4474018379811, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CNCC(C)(C)C1=O,"[None, None, None, None, None, 77.6103131199868, None, None, None, None, None, None, None, None, 90.8670682540106, None, 95.2282558040216, 91.3477401480098, None, None, None, None, None, None, None]"
CN[C@@H]1CCNC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 90.2728172310128, None, None, None, None, 98.2792045620234, None, 90.4560498590139, None, 94.7212285320176, 90.9549195140385, None, None, 98.8144697390274, None, None]"
CCNCc1ncc[nH]1,"[83.5452932420194, 82.5833219449869, 73.6501038210335, 102.416371399029, None, None, None, None, None, 100.483016170024, None, None, 91.2617714150128, None, 92.9083550310289, 83.294289642011, None, 115.597197944031, 118.941193405006, 95.4604341340061]"
CNCc1ncc[nH]1,"[82.4502900370017, 73.7561528420511, 102.347972918024, None, None, None, None, None, 92.5820503510324, None, None, 92.7985409560208, 83.2773468990181, None, 115.565822494039, 118.94997853102, 95.5507954300277]"
O=CC12CCCN1CCC2,"[None, 75.4792925559809, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CN(C)C(=O)O,"[87.9899394889623, None, 81.0816929079971, None, 93.953785025029, 100.427167869022, None, 109.47396512201, None, None, None, 95.020550325011, None, None, None, 93.892289143006, None, 92.5318496310164, None, None, None]"
CCc1ccc(CO)cn1,"[79.8756206100103, 98.1480551809978, None, None, None, 100.031209689952, 83.8797555389953, None, None, None, 100.336806573036, None, None, 86.8045749880658, None, 112.29775562205, 111.340804397041, 82.4389948750302, None, 103.170637217015, 105.445984851014]"
CN(O)c1ncccn1,"[69.0046546939911, 65.0482104490283, 87.0612261689886, None, None, None, None, None, None, 90.5056230700671, None, None, 74.4658655210071, 104.979118155015, 115.481736288037, None]"
CCC[C@H]1O[C@@H]1C=O,"[89.7526122700421, 86.1701633889911, None, None, None, None, None, None, 100.075762829018, None, None, 97.2212243880193, None, 96.1055133860183, None, None, None, 90.0011058340211]"
COc1c(C)ccnc1N,"[54.3548295799888, 101.217201699989, None, 101.483265515995, None, None, None, None, 103.876584842017, None, None, None, None, 90.774196922031, None, None, 112.934049748013, 106.515887696023, 94.148940324, None]"
CCCN1CCN(C)CC1,"[88.8979450119884, 80.1856100559767, 82.7395716859848, None, None, None, 83.66200991601, None, None, None, 100.712056955016, None, None, 96.7462000750058, None, 91.963326477025, None, 92.4998466720259, None, 91.7895064840359, None, 91.8848878520091, None, None, None, None, None, None]"
CC(C)[C@](C)(O)C(C)(C)O,"[82.9347269850271, None, None, None, None, None, 80.8331993440538, None, 94.0617165730062, None, None, None, 91.506499925037, None, None, None, 98.894790891003, None, None, 103.781830983042, None, None, None, None, None, None, 102.863785315934]"
CO[C@@H]1C[C@@H](O)CC(=O)N1,"[83.5471757690146, None, None, None, None, None, None, None, None, None, 94.5078754721639, None, None, None, 99.5888158450342, None, None, 105.386999005162, 95.0952238960364, None, 105.178666017046]"
CO[C@@H]1CCNC[C@H]1N,"[89.980398037002, None, None, None, None, None, None, None, None, 94.3528807490202, None, None, None, 99.5881883360001, None, 90.4428721700115, None, 94.8617905479838, 92.551302410003, None, None, 100.687584104007, None]"
C[C@@H]1OC(=O)C[C@@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.114668386919, None, None, None, 91.2994219550604, None, None, 105.250202043151, None, 105.107129991013]"
CC1(C)CC(=O)N(N)C1,"[None, None, None, None, None, None, 79.3215301630181, None, None, None, None, None, None, None, None, None, None, 81.075417818013, None, 92.9673408770227, None]"
NN1C(=O)CC[C@@H]1CO,"[81.2988110220197, None, None, None, None, None, None, None, None, 80.7440930660291, None, 94.072384226015, None, 97.0919575340246, None, None, 93.1311207260372, None, None]"
CCc1c(C)c[nH]c1CO,"[77.6341584620336, 106.718573103011, None, 108.698991507005, None, None, None, 107.061820526036, 80.7936662770466, None, 99.3434598260116, None, None, 88.7172224200166, None, 89.3434764020763, None, None, 117.769634102075, 89.0353694830338, 82.3931867180746, None, 102.890140694046]"
C[C@H](O)[C@@H]1CCNC1,"[None, None, None, None, None, None, None, None, 97.6680107960327, None, None, None, None, None, 95.107146567042, None, 88.592975638045, None, 90.5257033580164, 86.7242538360189, None]"
COC(OC)/C(C#N)=N/O,"[None, 71.5805791390507, None, None, None, None, None, None, 66.2028270090024, None, None, None, 77.6799666190606, None, None, None, 82.9340994760643]"
CC[C@H](CO)NC[C@H](C)O,"[89.6409156680031, None, None, 95.8727075469996, None, 85.1818367139895, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1ccc(C)nc1N,"[None, 102.565718541009, None, None, None, 100.42967790498, None, None, None, None, None, None, None, 110.36377288401, 112.614020158036, 89.9935757260044, None, None, 95.4736118230085, None]"
O=C(O)c1c[nH][nH]c1=O,"[None, 109.765129298024, None, None, None, None, None, None, None, 110.93355105607, None, 73.9186776730688, None]"
C[C@@H]1CC[C@@H](C(=O)O)[C@H]1N,"[None, None, None, None, None, None, 110.759103553975, None, None, None, 98.656964979997, None, None, None, 94.9728596410244, None, 95.773561125036, None, None, 109.474592631008, None, 99.4294285590086, None]"
CCn1cnc(CCN)c1,"[84.470869017001, 79.7369411210037, None, None, None, 107.281448676017, 71.8265626670004, 87.4446341680193, None, None, 100.894662074019, None, None, 91.5761534240395, None, 115.065070312054, 88.4950842340068, None, 91.4933222360346, None, 99.6685094880113, None, 118.583513275017]"
CN1C(=O)CC[C@@H]1CC#N,"[97.3222533370139, None, None, None, None, None, None, None, None, None, 91.4268062820242, None, None, 93.2315221660691, None, 95.9203982310219, None, None, 92.1641293570174, None]"
CCCCCN1C[C@@H]1C,"[89.2731953939684, 87.4138862269543, 88.2390605619754, 84.2016676559673, 79.7990645119895, None, None, None, None, 100.117178422984, None, None, 97.1233329840167, None, 97.2162043159963, None, 97.7659021999995, None, 93.2478373999922, None, 104.752587406016, None, None, 98.4781249149848, None, None]"
Cc1cc(CN)n[nH]1,"[110.665604712926, None, None, 100.077017847014, 77.9221850930198, None, None, None, 89.8122256249986, None, None, 118.855852181114, 79.987944721012, None, 99.7952663060123, None, 103.615541098034]"
Cc1cc(C#N)cn1C,"[None, None, None, None, None, None, None, None, None, 88.015039849006, None, None, 119.081755421008, 119.234867617014, 93.4065971770194, None, None]"
Cc1cn(C)cc1C#N,"[None, None, None, None, None, None, None, None, None, 90.3901614140019, None, None, None, 93.3469838219916, None, None, 119.111248344005]"
COC1CC(C(=O)O)C1,"[None, 88.7699331759549, None, None, 95.2495911099321, None, 112.25257497395, None, None, 95.3719553649798, None, None, 94.8599080209885, None, None, 91.3728405079821, 111.332019270956, None, None]"
CC1(O)[C@@H](O)CC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 101.561076632013, None, None, None, None, 102.641019620997, 95.3142245370186, None, 95.2928892310011, None, None, 102.700005467027]"
C=CCCn1cnnc1,"[None, 99.9144930160324, 70.6073126799755, 90.9166414649924, None, None, None, None, None, 109.056671637029, None, 106.365913045045, 84.8674547050342, None, 92.9133751030163, None, 116.451237693015, None]"
COC(=O)/N=C/N(C)C,"[90.334940621963, None, None, 96.8070684479948, None, None, None, None, 97.3906518180195, None, None, 106.424271382005, 92.1327539069896, None, None, None, None, None]"
C[C@@H]1C[C@H](C(=O)O)CCN1,"[None, None, None, None, None, 111.11050859398, None, None, None, None, 101.003848640029, None, None, None, 100.022424564045, None, None, None, None, None, 90.6694029190459, None, None]"
CCNCCNC1CC1,"[82.3869116281261, 81.2906534049333, 82.2137191439926, 73.3645872260053, 78.7486144459664, 93.1104129289825, None, None, None, 100.334924046041, None, None, 90.3173703700073, None, 91.6665147200253, 88.8722171430177, None, 88.9970914340234, None, 89.6227179070133, 97.919014396041, None, None, None, None]"
CNCCNC1CC1,"[81.1996646000203, 82.3618112680824, 73.3382318481075, 78.7473594280766, 93.1411608700832, None, None, None, 91.4657118402113, None, None, 91.6138039641228, 88.8013086260183, None, 88.9086126652111, None, 89.5982450561108, 97.9227794501029, None, None, None, None]"
COON=O,"[None, 10.3112278880056, 20.6657538970088, None, None, None, None]"
C=C(C)CCCCCC#N,"[None, 98.3312878089989, 97.0248140710158, 75.6160895180279, 88.3633073440184, 90.2734447400469, 83.6325169930132, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)NCC(=O)N1O,"[83.3313126730246, None, None, None, None, None, None, 72.3674754250259, None, None, None, None, None, None, None, None, 84.1188364680338, None, None]"
CCN1C[C@H](N)CN(C)C1,"[81.3352065440348, 79.6227344830067, None, None, None, None, None, 80.7020499629926, None, None, 99.4651965720253, None, None, 90.6825806080127, None, 89.7708100309961, None, None, 98.4128639790426, None, 89.7180992750222, None, 91.7204804940318, None, None, 87.6874801510482, None]"
C[C@H]1C[C@H](N(C)C)CN1,"[None, None, None, None, 79.4413843820008, None, None, None, None, None, None, None, None, 97.4590502990252, None, None, 92.0461576650299, None, None, None, None, None, 89.1502036300292, None, 92.0505502280188]"
C=CCNC(=O)COC,"[None, 92.4992191630275, 86.8472456000295, 101.424907179, None, 85.9047270819835, 83.3288026369952, 84.3999605000017, 109.512870680019, None, 107.460288740993, 77.9610906509929, None, 110.913470768014, 87.961701583998, None, 96.2059148260145, None, None]"
C[C@@H]1OC(=O)C[C@H](O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 100.901564673001, None, None, None, 94.1043871849699, None, None, 109.153935531997]"
CN1CCC[C@@]1(C)CN,"[76.3170170710417, None, None, None, None, None, None, 86.5792992570282, None, 89.5951075110474, None, None, 88.3953103030446, None, 95.5564430110491, None, 93.791260194047, None, 100.814340922043, None, None, 90.3644335450312, None, 98.3268952460456, None]"
COCOCC#CC(C)=O,"[84.8743573040168, None, 90.0764069138666, 70.0205917649943, 119.881829396021, None, 115.791725734003, 83.6551073169561, None, 96.3125913559948, None, None, 95.9511461720156, None, 80.2866390049713, None, 94.6660077400144, None, None]"
CC(C)C1(C=O)CC1,"[86.7731995380024, None, 90.3820037969868, 92.6441737420182, None, None, None, None, None, None, None, 94.465204860022, None, None, None, 86.952667112013, None, None, None, None]"
C=C=COCCCO,"[None, None, None, None, 86.772572029004, 86.9407444410074, 94.9251689570021, 85.7704401560372, None, 90.7698043590421, 92.7878733030121, None, 97.5531766490373, None, 90.3543934010565, None, None]"
CN(C)C1=CCCC=C1,"[68.9921045140584, None, 95.5445203400078, None, None, None, None, None, None, 91.1086592190427, None, None, None, None, None, 109.391761443039, 75.7930470560092, None, 76.9859416650294, None, 108.835788469052, 109.248061882045]"
C[C@H](N)/C=C/C(=O)O,"[None, None, None, None, 107.42765827304, None, 112.739521958005, 101.177041124019, None, None, None, 107.005972225034, None, 109.760736735035, 112.046752022006, 112.872553866026]"
C[C@H]1O[C@@H](O)[C@H](O)[C@H]2O[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 102.452766920866, None, None, None, None, 103.231505589969, None, 106.112399408972, None, None]"
CC(C)c1cc(CO)[nH]n1,"[None, None, 104.641518312976, None, None, 106.501454989024, None, None, None, None, None, None, None, 85.8971969740739, None, None, None, None, 83.7442135950522, None, 103.232760608073, None]"
CCn1ncc(CO)c1C,"[83.9776469429979, None, None, None, None, 106.637624442001, 85.3832671029803, None, 112.033574333004, None, 100.791123089031, None, None, 90.5602163530006, None, 114.984121651009, 87.1114268890045, None, 104.753842423978, 90.1328827239737, None, None]"
CCn1cc(CO)c(C)n1,"[84.049810477994, 94.9063436869783, None, None, 106.483257227999, 84.6672793340045, None, 109.249316900006, None, None, 101.571744285022, None, None, 90.7672943230128, None, 117.465919746021, 85.7754602279889, None, 104.699876650007, 91.8572774559718, None, None]"
N#C[C@H](O)CCCO,"[None, None, None, None, 95.7064176619915, 91.2078056410064, 100.387007292981, None, 109.915731458, 98.3225026830211, None, 100.272800655019, None, 94.2907573579987, None, 108.190709217004]"
C[C@@](O)(CC#N)C(N)=O,"[None, None, None, None, None, None, 107.448366070023, None, 102.941596432023, None, None, 108.338173832059, 93.5496692290506, None, 118.021892720044, None]"
C[C@@H](C#N)[C@@](C)(O)C(N)=O,"[None, None, None, None, None, None, None, 107.546884983024, None, 100.941725249007, None, None, None, 102.931556288013, None, None, 105.200628832027, 116.622547649939, None]"
CO[C@@H]1CC[C@@H](N)[C@@H](C)O1,"[85.1429311559807, None, None, None, None, None, None, None, None, None, 95.5313426510054, None, None, None, 98.7837217980337, None, 99.2549810569853, None, None, 106.025803167012, None, None, 100.506861511999, None, None]"
CCCc1cnccc1N,"[87.9485238949956, 76.8654599369768, 103.245938296897, None, None, None, None, None, 107.611518410004, None, 99.8881376380275, None, None, 95.5369902319912, None, 88.1436791940379, None, 105.439709761029, 105.932304325998, 112.659200805994, 96.0885706429897, None]"
COC(=O)[C@@H]1C[C@@H](C)C=N1,"[None, 100.658718690008, None, None, None, None, None, None, None, None, 98.3846260740069, None, None, None, 97.898306599022, None, None, 100.233895097011, None, None, 105.238279372003]"
COC(=O)[C@H]1N=C[C@@H](C)O1,"[None, 100.427795377842, None, None, None, None, None, None, None, None, 98.6331196378789, None, None, None, 107.951000778896, None, 101.087307336889, None, None]"
C=CCOCC(=O)C=C,"[None, 96.7744379800415, 71.1752083250398, 77.7107145600186, None, None, 93.6080275659033, None, 109.776424460031, None, 107.382477625011, 80.976898905012, None, 80.4328486020302, None, None, 109.97471730403, None]"
CCN(CCNC)C(C)=O,"[81.2448452479776, 89.3497514919891, None, 73.3739998610172, 83.9895696139678, 83.3074673309778, 92.214330076962, 86.2442094509825, None, None, None, None, 91.4324538630099, None, 92.1973873340405, None, 88.9694810380218, None, 93.7234892220041, 91.8604150010352, None, None, 97.472855497026, None, None]"
CCNCCN(C)C(C)=O,"[82.8343255449596, None, 83.7787265900007, 73.7260324099131, 91.0615960440188, 89.0316044289363, 92.0982409119698, 86.2040488750126, None, 100.360651915012, None, None, 90.6587352660015, None, None, 89.0083865960306, None, 92.5594600270181, None, 90.2696796860207, None, None, 97.7282516600233, None, None]"
C#CC(=C)CCO,"[None, 134.155776618974, None, 91.9332060449941, 76.2718364229775, 97.1628660509883, 130.068182993021, 111.470071251, None, 88.1141862710053, None, 95.2282558040216, None, None]"
CCC[C@@H]1N[C@@H]1C(=O)OC,"[89.9634552939735, 85.5947376359814, None, None, None, None, None, 102.592073919014, 94.3955513610551, None, 99.5116322379794, None, None, 97.2613849640249, None, 95.9285558480013, None, None, 97.6554606160287, None, 98.8088221580417, None, None]"
CN(C=O)OC=O,"[87.9629566020305, 80.7541332100394, None, 67.9052589260202, 66.0308895429728, None, 94.4087290500219, None, None, 92.8983148870186, 98.9211462690434]"
CON(C=O)OC=O,"[54.6346985939599, 55.3306060750221, 63.2428670559849, None, 46.5247722780324, 62.8067483010159, None, 98.1719005230089, None, None, 95.5978586050515, 98.0495362680325]"
CNCc1cncnc1,"[84.6082934880108, 72.5707883410119, 96.6520737249938, None, None, None, None, None, None, 92.0499227190204, None, None, None, 78.2742176420227, None, 105.134112878016, 107.317844198032, None]"
Cc1cc(N)nc(CO)c1,"[103.084668484018, None, None, 108.02504684103, None, None, 97.5851796080278, 87.4634594380075, None, None, None, None, None, 113.097202088029, None, None, 78.5264762600279, None, 103.881604914004, 113.617407049035]"
CC[C@H](O)NC(C)(C)C,"[91.2661639780017, None, None, None, 81.9520478909756, 81.5887201799655, None, None, 100.114668386991, None, None, 98.3438379890029, None, None, 103.865917189008, 97.5469015590174, 101.215319172994, None, None, None, None, None, None, None, None]"
CCn1cnnc1CO,"[85.8520163260096, 88.2334129809897, None, None, None, None, 108.30742589103, 85.61168037901, None, 100.695741721022, None, None, 92.3624222010162, None, 117.06682402203, 81.8842769190397, None, 104.213557175022]"
CCCn1cncc1CO,"[89.8279133500303, 83.3325676909857, 81.1331486460099, None, None, None, None, 108.245302500009, 82.8939389000231, None, 100.398302454988, None, None, 96.5968529330619, None, 92.8048160460407, None, 115.032439844066, 115.107740924018, 85.2483526680356, None, 104.549901998993]"
CCCn1cnnc1CO,"[90.0462864819783, 84.3723501040001, 88.7272625639913, None, None, None, None, 108.022536805, 85.0469222790091, None, 100.253347875997, None, None, 97.092585043023, None, 93.3883994160297, None, 117.091296873004, 81.291280914003, None, 104.093075447005]"
CCCn1cnnc1C=O,"[91.402960940013, 85.6662736620149, 98.7234809340074, None, None, None, None, 106.587423721985, None, None, 100.152318927038, None, None, 98.1110321500199, None, 94.2462042190398, None, 118.250933505037, 94.2211038590319]"
CCCn1cc(CO)nn1,"[90.7785894849843, 84.6948897299705, 96.4669585699974, None, None, 106.879842915996, 86.2147165280213, None, None, None, 100.932312613995, None, None, 97.655460615993, None, 92.9384754630242, None, 120.031804046999, 83.0219507360209, None, 103.195737577023]"
C[C@@H]1NCC[C@H](O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 100.263388020043, None, None, None, 95.2753189790455, 90.3205079150351, None, 98.5879389900286, None, None, None, None, 97.9572924450514, None, None]"
C#CC/C(C(C)=O)=C(\C)N,"[None, 111.306291401985, None, 105.327385649992, 84.785251025992, None, None, 99.9232781420102, None, 131.106082879004, 79.8894258080111, None, 103.161852091038, None, None, 92.1685219200063, None, None, 95.9122406140068, None]"
CN1CCC=CCCC1=O,"[84.1188364679981, None, None, None, None, None, None, None, None, None, 92.1992698610357, None, None, 88.3664448890105, None, 83.2924071150158, None, 100.636128365994, 100.602870389007, 82.6385427370258, None, 94.6892255730271, None]"
CC(C)n1ccnn1,"[83.6946403840347, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 119.692949187034, 117.875055614023]"
Cc1ccn(CC(=O)O)c1,"[108.717189267994, None, None, None, 73.4888340080483, 84.4909493050217, None, 110.857622467012, None, None, 89.9534151500701, None, None, 117.468429782015, 117.822344858013, 81.7343022680259, None, None, 118.178142461042]"
O=C(O)c1ncno1,"[None, None, 106.484512246031, None, None, None, None, None, None, 118.567825550021]"
Cc1cc(CN)n(C)n1,"[108.207651959997, None, None, None, None, None, None, None, None, 91.1394071600364, None, None, 118.280426428034, 80.6763220940219, None, 99.6810596680153, None, None, None, None]"
CN(C)[C@H](CO)CCCO,"[77.6918892899948, None, None, None, 93.9343322460068, None, 88.6105458900006, 84.9709936900225, 95.4139984680163, 91.1067766920118, None, None, None, None, None, None, 91.2416911270635, None, 101.564214177041, 92.0059970890243, None, 93.3971845420432, None, 93.5176662700244, None, 105.930421799039]"
ON[C@H](O)c1ccco1,"[65.0199725439926, None, None, None, None, None, None, None, None, 73.4179254910133, 84.2926564610229, None, 106.595581339, 117.64789735599, 118.432283606007, 118.191947659007]"
CCN(C)CCC(C)C,"[81.095498105998, 78.8571735029777, 78.2240169219711, 78.0269790959692, 80.4629690339898, 85.860173942989, 88.5270871930686, None, 99.3478523890005, None, None, 90.5275858850116, None, 91.4167661380139, None, None, 91.5184225960069, None, 97.6203201120104, None, 96.245447892986, None, None, None, None, None, None]"
CC(C)[C@@H]1OC[C@H](C=O)O1,"[90.2175964390095, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.5854372420316, None, None, 89.3001782810429]"
N/C(NO)=C1/C=CC=N1,"[111.210282525013, None, None, None, None, None, None, None, None, 87.8939306120264, None, 78.0928675410169, None, 114.802144041041, 116.150660882025, 111.224715232013]"
CC[C@H](O)c1occc1C,"[91.2341610190112, None, None, None, None, None, None, None, 110.210033179042, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)C(=O)NC(C)=O,"[82.4019718440167, None, 86.889916211886, 91.1350145970118, None, 99.4758642249983, 98.3557606599728, 91.1287395070277, None, 99.9446134480633, None, None, 90.979392365048, None, 90.9066013210178, None, None, 108.470578231011, 96.6489361800374, None, None]"
CCCCN(C)CC#N,"[89.7400620900381, 86.9175266079947, 82.8305604910404, 82.7678095910205, 82.4741353790485, 72.7584135320376, None, None, 100.31107870403, None, None, 97.4960733300387, None, 96.460683480049, None, 93.9581775880536, None, 93.7975352840312, None, None, 81.3791321740309, None]"
CC(=O)CC(=O)NN(C)C,"[84.422550824016, None, None, 81.8930620449818, None, 78.2717076059934, 74.8310757589767, 67.5155758369697, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1NCc2cncnc21,"[59.923971954982, None, None, None, None, None, None, None, None, None, None, 90.1140574540213, None, None, 70.7880352720185, 76.1883777260098, None, 105.872690971006, 106.736143355002]"
CC(C)CCNO,"[87.6027664360124, None, 85.8683315600041, 83.742958576984, 69.5574901229864, 64.1684428310023, None, None, None, 95.2439435290177, None, None, None, 97.4427350650307, None, 92.7100621870302, None, 79.531118169024, 71.7656942940114]"
COCCN(C)C(C)C,"[83.8019444230134, 84.4357285130184, 75.6330322609495, 77.5488172379637, 76.9489186339802, 76.0233428589985, 81.1093033039631, None, 95.2169606420144, None, None, 93.1537110500159, None, 88.3231467680128, None, 89.5743997139926, None, None, 90.279092320997, None, None, None, None, None, None]"
CCC(=O)NCN(C)C,"[86.7895147719969, 86.9319593149939, None, 98.2020209550042, 91.3860181970201, 75.9398841619952, None, None, 100.408342598998, None, None, 91.9990944900061, None, 106.189583015991, 91.6131764550173, None, 92.9503981339941, None, None, None, None, None]"
COC1C[C@H](N)[C@@H](N)C1,"[82.8763686479961, 82.4590751630152, None, None, None, None, None, None, None, 94.914501304029, None, None, 92.259510725062, None, None, None, None, None, None, None, None, None, None]"
NNC(=O)CCN1CC1,"[80.9317182570191, 82.171048532029, None, 90.3336856040018, None, 79.7061931800456, None, None, None, 85.4121325170144, None, 80.5163072990335, 93.3607890200281, None, 93.1047653480324, None, 104.829143504001, None, None, None]"
CCCCN1CC1(C)C,"[89.0479196629664, 87.9968420879806, 81.9589504899938, 77.1917646169377, None, None, 93.3099607909067, None, None, None, None, None, 96.9275501760117, None, 97.9039541800077, None, 91.2918918470081, None, 103.544005072, None, None, None, None, None, None, None]"
CN1CC(C)(C)C(=O)N1,"[62.1051932390037, None, None, 81.362189431038, None, None, None, None, None, 94.8247675170416, None, None, 92.4866689829878, None, None, None, None, None, None, None, 75.4454070700308]"
COCOCC(=O)N(C)C,"[84.3955679370128, 89.7400620899311, 89.1106705629507, 80.5219548799479, 79.9766495589692, None, 91.5121475059514, 92.0725130429634, None, 96.3728322200924, None, None, 96.1111609669683, None, 88.9048476109709, None, 91.2780866489716, None, None, None, None, None]"
Cc1cc(=O)cc(C=O)o1,"[107.751452917043, None, None, None, None, None, 95.398938251983, None, None, None, 90.9097388660099, None, None, 115.247047921987, 115.354979470036, 91.5441504650133]"
C/C(O)=C(/C)C(N)=O,"[97.0423843230071, 107.424520728012, None, 90.8036898449922, None, 93.3890269250281, None, 86.1431805020236, None, None, 79.3278052530022, 84.1652721340235, None, None, 106.966439158027, None]"
CN(C)c1nncn1C,"[None, None, None, None, None, None, None, 65.5853581529919, None, 92.467216204037, None, None, None, None, None, 116.45939531003, 94.5725088990364, None, None]"
CC(C)NCCCC(=O)O,"[84.8793773760041, None, 83.6387920829973, 84.3585449059636, 81.6414309360464, 86.8246552760152, 96.430563048018, None, 112.088795125007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCCC(=O)NC1=O,"[90.9266816090028, None, None, None, None, None, None, None, None, None, 93.033229321999, None, None, 89.2380548900214, None, 93.9136244490234, None, 89.0454096270084, None, 109.908201350019]"
CN(C)CCC[C@H](O)CO,"[81.8654516490159, None, None, 83.7881392250126, 92.9616932959656, None, None, None, 98.9054585440117, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cncc(O)c1C,"[78.649468023967, 101.228496861996, None, None, None, None, 113.152422879997, None, 103.974476246019, None, 99.6879622669979, None, None, 87.3492528000104, None, 106.594953830002, 105.423394527035, 87.0336157730226, 91.4876746550132, None, None]"
CC[C@H](O)CNCCOC,"[90.6160646540379, None, None, None, 88.3262843129692, 85.1636389529998, 80.8821450460016, 87.0424008990004, 87.4383590779995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H](C=O)[C@@H](C)O,"[84.3861553020009, None, None, None, None, None, None, 95.7239879140541, None, None, None, 87.6165716340489, None, 101.441222412994, None, None, 106.005095370029]"
COCOCC/C=C/CO,"[84.3547798520801, 89.090590275037, 89.6848412980348, 85.9536727840383, 72.9636089750189, 100.918507416066, None, 97.3253908820416, 81.1400512450638, 95.9373409740862, None, None, 95.7327730400676, None, 94.3020525200415, None, 85.3995823370461, None, 107.229365429041, 107.907702658041, 80.6512217340496, None, 103.285471364047]"
OC(O)c1ccc[nH]1,"[90.1642581740015, None, 109.24178679199, None, None, None, None, None, None, None, None, 117.937179005008, 117.657309991002, 118.016872647986, None]"
Cc1ccnc(NN=O)c1,"[103.888507513022, None, None, None, None, 83.0890941989584, 40.5973222639808, None, None, None, 91.2115706950325, None, None, 113.38522871898, 107.135239079029, None, 113.525790734981]"
CON(C)C(=O)CC(=O)O,"[57.5513604260154, None, 81.7085743990196, None, None, 82.1854812389569, 89.4307001529988, None, 111.210282525013, 97.0687397009762, None, None, 93.149318487027, None, None, 90.7597642149961, None, 111.689071892017]"
COC(=O)CCN1CCC1,"[93.1279831809381, 101.419259597978, None, 93.8791114540036, 78.4536852159977, 81.6144480489719, None, None, None, None, 98.240926512906, None, None, 92.9761260030362, None, 91.3577802920201, None, 93.2892529939947, None, 100.917252398033, None, None, None]"
C=CCCCNC=O,"[None, 99.1357543469653, 75.6556225849638, 82.9868102320026, None, 99.5982284800104, None, 108.575372234031, None, 105.690713361002, 83.4794047970074, None, 97.6303602560207, None, 93.2221095310215, None, None, 93.9387248090314]"
CCCONC(=O)N(C)C,"[90.1975161509532, 86.844108054966, 57.1899152419649, None, 72.2218933369654, None, 89.445132859998, 85.7196119269872, None, 100.128473585027, None, None, 96.719844697001, None, 94.6597326499945, None, 87.3956884660002, 91.6320017250055, None, None, None, None, None]"
C#Cc1cc(C)oc(=O)c1,"[None, 136.20396599501, None, None, 106.770028841024, None, None, None, None, None, 133.962503847034, 116.55414916904, 87.4025910650185, None, None, 116.192076476027]"
CCCN(CC)C(=O)NC,"[88.7398127439953, 79.3321978159911, 84.8793773760041, 84.6428064829593, 80.9561911080286, 89.9534151499988, None, 92.9497706249957, 90.4566773678696, 99.7268678250067, None, None, 96.2272501320319, None, 90.3098402619907, None, 89.797792918035, None, 99.5216723820254, None, None, 100.43971804899, None, None, None]"
CC[C@H](O)C(C)(C)OC,"[89.655348375038, None, None, None, 85.5188090469948, None, 84.9182829340129, 82.9202942779922, 99.9257881780395, None, None, 97.0837999170452, None, None, 104.032834583014, None, None, None, None, None, None, 94.6816954650461, None, None]"
CC[C@@]1(O)C(=O)O[C@H]1C,"[90.0500515360045, None, None, None, None, None, None, None, None, 99.4953170040562, None, None, 97.1465508170295, None, 102.481004826009, None, 100.105883261013, None, None]"
CC(C)CN1CCC[C@@H]1C,"[88.0388851909814, None, 78.1556184410011, 78.7523794999926, None, None, None, None, None, None, None, None, None, 94.6942456450144, None, None, None, 90.6116720910133, None, 89.4972161070092, None, 95.6781797570271, None, 96.0509201030134, None, None, 99.8567621879997, None, None]"
C1=CC2(C=C1)C=N2,"[None, None, None, None, None, None, None, None, None, None, None, None, 94.0265760690236]"
CCN(CC)[C@H](C)OC,"[78.9764002129977, 77.9064973679524, None, None, None, None, None, 85.279728117992, 100.390144838009, None, None, 88.7931510090033, None, None, None, None, None, None, None, 101.215319172994, None, None, 95.2144506059851, None, None]"
COc1occc1C(C)=O,"[49.105089286081, 109.605114503035, None, None, None, None, 107.051152873027, 85.9066096090501, None, None, None, None, None, 119.111248344076, 119.612628035059, 95.292261722074, None, None]"
CO[C@@H]1OCCCN1C,"[None, None, None, None, None, None, None, None, None, 95.5432653220467, None, None, None, 95.4761218590379, None, 99.5800307190207, None, 91.7411882910152, None, 93.27921285002, None, None]"
C=CC[C@](C)(O)[C@H](C)O,"[None, 100.002344276025, None, None, None, None, None, None, 109.182800946031, None, 104.582532467018, 84.5555827320368, None, 99.5279474720452, None, None, 104.408712474029, None, 100.478623607035, None, None, 103.978241300045]"
CN1CNc2ccccc21,"[63.2817726140294, None, None, None, None, None, None, None, None, None, None, 89.9534151500345, None, None, None, None, 76.3301947600085, 112.283322915015, 111.558550020026, 111.512114354036, 111.977098523039]"
COc1ccnc(=O)n1C,"[63.4386498639543, None, None, None, None, None, None, None, 89.8009304629557, None, 99.1570896530184, None, None, 115.792980752, 102.313459923004, 93.9449998990156, None, None]"
CCC(=O)NCC(N)=O,"[86.6025170899696, 90.3374506579566, None, 97.9867853679769, None, 82.7665545730236, None, None, 100.611028005986, None, None, 91.6621221570364, None, 108.220202140001, None, None, None, None]"
COC(CN)(OC)C(C)C,"[None, 88.6651391730054, 77.9554430700071, 85.811855750004, None, None, 83.2227536159776, 84.6961447479673, None, None, None, None, 87.5218177750385, None, 101.028949000037, None, None, None, None, 92.1879746989929, None, None, None, None, None, None]"
C=C(CCO)[C@H](C)O,"[None, 100.50246894901, 75.1191023899986, 97.4427350649951, None, None, None, 108.796255402009, None, 87.6579872280157, None, 93.2698002150081, None, 105.721461302031, None, 100.025562109037, None, None, 104.48652359001]"
NOCCN1CCCC1=O,"[56.3942338300119, 58.3784172879961, None, 97.1333731279557, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC[C@H](N)CC,"[None, 125.413948740001, None, None, None, 89.9691028749949, 131.592402354025, 88.5383823550044, None, None, 99.3396947720211, None, 97.5832970809969, None, 99.0410004880262, None, None]"
CC1=CN(C)CC(C)=N1,"[104.599475210011, None, None, 62.0549925189878, None, None, 97.5826695719628, None, None, 84.7406978870332, None, None, 107.337296977018, None, None, None, 64.6497422340356, None, 79.3114900190077, None, None]"
CC[C@]1(O)CC=C(O)C1=O,"[91.4525341510306, None, None, None, None, None, 118.552765333988, None, None, None, 99.4187609059998, None, None, 98.4467494650284, None, 105.561446507007, 81.3973299350206, None, 113.816954911031, 91.3075795720042]"
C[C@]1(O)CCC(=O)C1(O)O,"[None, None, None, None, None, None, None, 86.7669244480182, None, None, 101.284345163034, None, None, 105.959914722, 99.8931577100505, None, 89.8360709670454, None, None, None]"
C=COC(=O)c1ccc[nH]1,"[None, 107.339179504013, 79.0033831000366, None, 119.401157502022, None, None, None, None, None, 113.299259986018, None, 111.780688206036, 118.360120071046, 118.03381539105, 118.062680805048, 102.518027857058]"
C=C=C[C@H](C)CN,"[None, None, None, None, None, 87.3197598770136, 90.0375013560005, None, None, None, 100.338689100031, None, None, 91.8936729780226, None, 97.9259169950236, None]"
CCc1cc(N)nc(N)n1,"[81.6771989490274, 97.9441147559776, None, None, 109.195351126, None, None, 111.960155780011, None, None, 100.58969270004, None, None, 88.2729460480326, None, 114.804026568, 101.936954523027, None, 106.096711684047, None]"
CNc1nc(=O)[nH]nc1C,"[93.0137765429768, 108.129840843979, None, None, None, None, None, None, 103.134869203963, None, 92.1904847350222, None, None, 103.434190996992, None, 89.2913931550294, None, None]"
CC(=O)[C@@H]1CCCN1N,"[83.1869856030323, None, None, None, None, None, None, 58.4380306430239, None, 94.3648034200258, None, None, None, 97.4471276280196, None, 93.1744188470349, None, 86.6978984580142, None, 73.4185530000474, None]"
Cc1cnc(CN)[nH]1,"[111.462541142983, None, None, None, 102.722595791005, 77.1139535010272, None, None, 87.6159441250148, None, None, 115.554527332031, 83.32692011, None, 98.7856043250289, None, None]"
Cc1ccc(C(=O)C=O)o1,"[109.051651565006, None, None, None, None, None, 69.5574901229864, None, None, None, 85.2684329560206, None, None, 118.843929510002, 119.301383571024, 81.6621387329941]"
CCc1cc(C=O)n[nH]1,"[79.0385236040192, 109.737518901986, None, None, 103.852111990936, None, None, None, None, 99.7921287610203, None, None, 86.9357243690201, None, 120.390111686022, 91.3496226750407, 108.274167914007]"
COCCNc1ncn[nH]1,"[None, None, 81.8585490500333, 78.0740422710287, 113.869665667041, None, None, None, None, None, 96.2730582890233, None, None, 96.4650760430022, None, None, None, 91.4726144390512, 115.77101793702, 90.4221643730281]"
CCOC(=O)C(=O)C1CC1,"[None, 95.2069204980041, 97.5079960010086, None, 80.5388976229764, None, 96.8528766049862, None, None, None, 101.652065437033, None, None, 95.7534808370153, None, 102.156582673043, None, None, None, None]"
COC(=O)OC[C@H](C)O,"[93.9123694310266, 103.655074165005, None, 103.111023861988, 95.9611863159903, None, None, None, 98.837060063006, None, None, 98.1631153969954, None, None, 101.456282628992, None, None, 105.874573498002]"
CC1=C[C@H](O)C[C@@H]1CO,"[105.262752223012, None, None, None, None, None, None, 97.9127393060212, None, 86.4858004160146, None, None, 112.924009604038, None, 103.308061688025, 96.8466015150377, None, None, 91.4305713360147, None, 103.149301911034]"
C[C@@]1(O)C[C@H](O)C[C@@H]1CO,"[None, None, None, None, None, None, None, None, 96.433073083976, None, 100.625460713021, None, None, 106.909335838993, 96.323886518002, None, None, 105.993172698987, 96.0063669640189, None, None, 91.8365696589884, None, 105.07387201399]"
CCO[C@H](C)[C@H](C)O,"[86.9018388830343, 85.8658215240104, None, None, None, None, None, 101.45126255704, None, None, 93.2083043330207, None, None, 99.6685094880113, None, None, None, 101.025183946046, None, None, 103.625581242044]"
COC[C@@H]1NC(=O)NC1=O,"[85.7302795800673, 87.3166223321285, None, None, None, None, None, None, None, None, 96.2805883971113, None, None, 95.1711524851301, None, None, 109.443217181123, 121.522765431158]"
Cc1[nH]c(=O)n(C#N)c1C,"[111.615025830026, None, None, None, None, None, None, None, 113.029431116022, None, 86.1049024530489, None, None, 85.2012894930831, 85.6700387160767, None, None]"
Cc1cnc(NC#N)o1,"[116.886101429951, None, None, None, 101.169511015967, None, None, None, None, 87.0486759889846, None, None, 117.745161250994, 80.0218302070335]"
CN1CCCC=C1O,"[63.2403570200269, None, None, None, None, None, 112.762112281948, None, 90.9950800900441, None, None, 90.1881035160127, None, 98.3413279530092, None, 82.0631169840162, None, 111.174514512032, 69.2167527360263]"
CNc1cnc(=O)[nH]c1N,"[63.3922141980359, None, None, None, None, None, None, None, None, None, None, None, None, 77.9617181599913, 101.135625530017, 83.4398717300358, 73.4417708330601, None]"
CCC(=O)C(=O)CO,"[82.8901738459969, None, None, 76.844124630995, None, None, 88.3708374519994, 100.523804255028, None, None, 86.7499817050253, None, 74.7388319360313, None, 107.981748720032]"
COC(=O)[C@H](C)NN,"[None, 101.185826249961, None, None, None, None, 67.6862582850381, 98.4021963260339, None, None, None, 101.952014739025, None, None, 80.218240524037, 80.9505435270429, None]"
CC/C=C\N(CC)CC,"[70.1617812899946, 94.2738146150058, None, 89.8649363810082, 63.1066976030077, 78.360186374984, None, None, 99.4288010500458, None, None, 80.8451220150237, None, 105.329895686021, 99.8373094090489, 87.7094429660285, None, 99.9559086100348, None, None, None, None, None, None, None]"
COC(=O)C(=O)NC(N)=O,"[None, None, None, 86.5027431591145, None, None, 111.587415434131, None, None, None, None, None, 121.808909535149, None, None]"
CC(=O)C[C@H](C)C(C)C,"[84.6660243160434, None, None, None, None, None, 86.5680040950211, None, 95.107146567042, None, None, 89.2788429750255, None, None, 99.8548796610402, None, None, 94.6302397270333, None, None, None, None, None, None]"
CN(CCC#N)C1CC1,"[76.1833576539868, 78.4223097660412, 75.3757535709927, None, None, 88.8050736799732, None, None, None, 93.0790374789904, None, None, 90.9323291899885, None, 91.9652090040203, None, 98.5879389899929, None, None, None, None]"
CC[C@@H](N)CC(=O)OC,"[89.5574569710354, None, None, None, 93.9763753490077, None, 100.644913492007, 93.7034089339835, 98.9838971690633, None, None, 97.3398235890409, None, None, 99.9772439160523, None, 92.5770302790094, None, 98.1719005230089, None, None]"
C[C@@H]1C[C@H](O)OC1(C)C,"[None, None, None, None, None, None, 85.8175033310254, None, None, 99.5128872560119, None, None, None, 98.0696165560175, None, None, 103.484391717044, None, None, None, None, None, None]"
C[C@H](CO)OCC(=O)O,"[None, None, 98.2095510630209, None, 81.4161552050088, 89.9841630909925, None, 114.770768591013, 101.390394184016, None, None, None, 93.4204023750203, None, 105.931676817036, 86.5372561540274, None, None]"
COCO[C@H]1CCN(O)C1,"[83.8326923639358, 88.1010085819316, 86.9118790269376, None, None, None, None, 63.8678660199764, None, None, 95.1799376109652, None, None, 94.785234449963, None, None, 97.1879664109606, None, 93.3225109710177, None, 68.7116079910176, 92.0367450299824, None]"
CC#CC(=O)[C@H](C)O,"[128.71464608005, None, 118.212655456026, None, None, None, None, 89.6829587710396, None, None, None, None, None, None, None]"
C=CCN1CC[C@@H]1C=O,"[None, None, 69.039167689011, None, None, None, None, None, None, 109.618292192002, None, 107.385615170003, 78.316888254022, None, 94.0221835060347, None, 101.150685746015, None, None, 88.6224685610062]"
COC[C@@H]1CCNC1,"[85.6951390760133, None, None, None, None, None, None, None, 95.3041843930439, None, None, 93.9908080560426, None, None, 96.5322195060467, None, 89.4878034720329, None, 90.7704318680405, 89.2731953940397, None]"
COC(=O)[C@H](N)C1CC1,"[None, 100.430932923013, None, None, None, None, None, None, None, 98.2854796520075, None, None, None, 101.623827531997, None, 105.444729833017, None, None, None, None]"
CCn1cnn(C)c1=O,"[85.5545770600472, 78.1731886929924, None, None, None, 84.7162250360236, None, None, None, 101.142528129035, None, None, 92.3304192420613, None, 116.304400587029, 93.6538357230373, None, None]"
O=CC=C(CO)CO,"[None, 94.6980106989692, None, 95.0462781940173, 78.3344585060133, None, None, 87.8299246940096, 104.873696643032, 75.606676883016, None, 105.235141827011, None, None, None]"
CC[C@]1(CO)COCN1,"[90.0607191890132, None, None, 98.5791538639795, None, None, None, None, None, 99.209172899994, None, None, 98.0112582189865, None, 92.7357900560009, None, 106.284336875001, 93.266662670016, None, 93.6958788260025, None, 93.6990163709946]"
C[C@@H]1CNC(=O)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 101.118055278026, None, None, None, 91.2034130780175, None, 107.351102175055, None, 111.323861654012, None, 109.211666359994]"
C#CCNC(=O)COC,"[None, 115.39953260903, 88.1305015050355, 100.31107870403, None, 86.9570596749305, 83.172552896033, None, None, 80.5476827490256, None, 111.465678688046, 87.779096465031, None, None, None, None]"
Cc1cc(NCCN)co1,"[111.471326268961, None, None, 105.78421220198, 73.7781156569956, 77.1923921260075, None, None, None, None, 86.2385618699968, None, None, 118.484366853018, 85.3826395940176, 90.5508037179887, None, 91.6458069230063, None, 99.0912012080064, None, 114.292606733007]"
CCN(CC)c1ccoc1,"[79.9710019779835, 69.1282739669643, None, None, 98.9500116829705, None, None, None, None, None, 100.69825175698, None, None, 89.3949321400177, None, None, None, None, None, None, 117.475332381033, 117.18165816899, 112.615275175997]"
CC1=N[C@H](C)CN[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 91.7411882910152, None, None, None, 100.01050189304, None, None, 90.3104677710247, None, 92.8487416760368, None, 100.112785860031, None, None]"
COCC(=O)C[C@H](C)OC,"[84.2468483039959, 77.4578284329794, 78.9412597089794, None, 82.8795061930238, None, None, None, 84.8975751369938, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCN1CC[C@H](O)C1,"[86.2071864200046, 73.7969409270194, 80.0023774279756, None, None, None, None, None, None, 98.3469755340306, None, 88.0244524840179, None, 90.365688563028, None, 90.1002522560204, None, 97.0574445390047, None, None, 104.010871767999, 90.3054476990017, None]"
NC(=O)CCNCC1CC1,"[101.627592585988, None, 86.9413719500058, None, 83.6318894839791, None, 90.4729926019711, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)NCc1ncc[nH]1,"[82.4986082300224, None, 81.6671588050171, 73.6337885870033, 101.539113817033, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCNCc1ncc[nH]1,"[89.4595655669972, 81.691631655991, 82.7031761640053, 74.2311771550289, 102.421391471017, None, None, None, None, None, 100.246445277015, None, None, 97.2262444600066, None, 91.338955022032, None, 92.7464577090097, 83.2434614130323, None, 115.559547404019, 118.926133189044, 95.4729843140458]"
O=Cc1coc(CO)c1,"[None, 104.740037226048, None, None, None, 106.293749510013, 79.5775538350137, None, None, 90.083937022026, 116.83276316505, 79.5574735470288, None, None, 119.052262498047]"
CC(=O)C/C=C(\C)C(C)=O,"[86.0390140079655, None, None, 93.3582789839631, None, None, 93.4800157300124, 84.9553059649907, None, 94.9772522040133, None, None, 77.8744944090332, None, 106.452509287005, 88.2742010659937, None, None, 95.6373916720231, None, None]"
O/N=C/CN1CCCC1,"[None, None, None, 63.9714050050004, None, None, None, None, None, None, 105.737776536026, 73.9550731950126, None, 89.8134806430311, None, 95.9549112260418, None, None, None, None, None]"
C[C@@H]1CC[C@H](O)[C@@H](CO)O1,"[None, None, None, None, None, None, None, 94.8599080210242, None, None, 101.635750203038, None, None, None, 97.9303095580482, None, 98.2773220350638, None, None, 103.739787880041, None, 90.9178964830249, None, 103.340064647051]"
COCCNC(=O)C1CC1,"[84.5875856910274, 87.5908437650069, 81.2153523249807, None, 100.735274787993, None, 101.711678791989, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)N1CC(=O)[C@@H]1C,"[83.1863580939625, None, None, None, None, None, None, None, None, None, None, None, 90.1341377420062, None, None, None, 80.1372918630273, None, None, 99.4200159239967, None, None]"
CCCCC(=O)OCC=O,"[89.6315030329911, 88.27169103, 85.70266918403, 97.6140450220262, None, 102.14152245701, 85.9593203650241, 81.8717267390357, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)c1cnn(O)c1,"[85.8633114880168, None, 106.281199329974, None, None, None, 76.0302454579811, None, None, None, None, None, None, None, 136.491365116998]"
CN(C)C(=O)[C@](C)(O)CO,"[92.224370221008, None, 94.7475839099867, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(CN)co1,"[112.09758025102, None, None, 101.115545241996, 76.1381770060296, None, None, None, 87.1246045780069, None, None, 117.909568609007, 81.9231824770128, None, 99.369187695018, None, 117.942199077031]"
CCC1(O)CCNCC1,"[89.9402374609964, 84.0598506220043, 97.3837492190013, None, None, None, None, None, None, 99.320869502033, None, None, 97.0405017960475, None, 105.547641309042, None, None, None, None, 95.1316194180159, None, None, None, None]"
C#CC1CCNCC1,"[None, 123.602330257009, None, None, None, None, None, None, 131.324456011024, None, None, None, None, None, None, None, None, None, None]"
CN(C)/C=C/C=C/N=O,"[None, None, 104.198496958989, None, 125.730213276023, None, 60.3964862320017, None, 89.0297219020124, None, None, None, None, None, 106.315084816031, 110.088923942027, 105.260869696017, None]"
C=C1C[C@H](N)[C@H](CO)C1,"[None, None, None, None, None, None, None, None, None, 110.065706109014, None, 84.2706936460071, None, None, 99.2530985300257, None, None, 91.3377000040351, None, None, 84.1144439050092, None]"
CC(C)(C)[C@H](O)CCN,"[87.325407458035, None, None, None, None, None, 84.2110802910149, 89.519178922025, 99.9119829800387, None, None, None, None, None, None, None, None, None, 105.889633713999, 98.6099018050445, None, 91.3006769730216, None, 99.3321646640045, None]"
COC[C@H](C)N=C(N)N,"[83.5296055169876, 88.5766604039791, None, None, None, None, 102.065593867987, None, 95.57589579, None, None, 94.7595065809923, None, None, 101.086679827998, None, None, 100.970590663041, None, None, None]"
CN1CCC=CC1(C)C,"[78.5202011699724, None, None, None, None, None, 64.7281808589802, None, None, 90.2295191100151, None, None, 89.6390331410435, None, 84.7551305940324, None, 107.958530887019, 109.041611421031, None, None, None, None, None, None]"
C[C@@H]1C=CC[C@@H](C)N1C,"[None, None, None, None, None, None, None, 77.8669643010165, None, 99.9176305610244, None, None, None, 107.83114656002, 106.963929122033, 84.6308838120251, None, None, 99.5273199630468, None, None, 89.6434257040324, None, None]"
CNC[C@H](O)c1ccoc1,"[82.7897724060007, 86.2605246850127, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(/C=N/O)/C=N/O,"[None, None, 80.6838522019672, None, 62.7151319869976, None, None, None, 101.805805142001, None, None, None, None, None, None, 82.5814394180273, None, None]"
C[C@H](O)NCC(C)(C)C,"[None, None, None, 85.0651200400345, 79.0673890180177, 87.6862251330158, None, None, 101.701011139016, None, None, None, 105.400176694022, 94.6961281720453, 91.9777591840243, None, 100.160476544018, None, None, None, None, None, None, None, None]"
OCCNCC1CCC1,"[97.4954458210047, 81.055337530028, 85.65184095498, None, 82.5726542919782, None, None, None, None, 104.580649940022, 92.543772302022, None, 91.2096881680016, None, 93.2001467160056, 90.7290162740024, None, 96.9840259860118, None, None, 98.3061874490266, None, None, None]"
CCN1OC[C@H](N)C1=O,"[None, None, None, None, None, None, None, None, None, 102.041121017014, None, None, 91.6828299540198, None, 93.9933180920006, None, None, 99.364167622995, None]"
CC[C@@H]1CCNC[C@H]1N,"[88.2352955079849, None, None, None, None, None, None, None, None, 99.4106032890204, None, None, 95.7070451710255, None, None, 98.1587228340065, None, 90.639282487015, None, 96.2774508520122, 92.4327032090171, None, None, 101.165745962012, None]"
CC[C@@H]1C(=O)NC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 98.7241084430058, None, None, 96.2573705639916, None, None, 108.204514415005, 92.3442244399908, None, None, 100.319236321009, None, None]"
NC[C@@H]1C[C@@]1(N)C(=O)O,"[86.2235016540348, None, None, None, None, None, None, 113.318712765005, None, 106.762498733043, None, 89.2568801600452, None, None, 107.909585185036, None, 96.925040140018, None, None]"
C[C@H]1CC(=O)N[C@@H]2C[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 100.792378107027, None, None, None, 93.6350104530491, None, 103.748573006019, None, 108.618042846031, None, None]"
C=CCCO[C@H](C)C(=O)O,"[None, 100.264643038004, 73.2880311279845, 86.9539221299741, None, None, None, None, 108.518896423996, None, None, 105.855120718979, None, None, None, None, None, None, None, None, None]"
Cc1ccc2nocc2c1,"[103.737277843976, None, None, None, None, None, None, None, None, None, None, 87.5500556800028, None, None, 110.688195037012, 113.107242232004, 117.347948053998, 111.867284447995]"
C[C@]1(O)CNNC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 104.106880645041, None, None, 106.545380619056, 96.537239578034, None, 81.8616865950253, 81.4644733980295, 96.2830984330336, None, None, 105.341818356991]"
CCNC(=O)NCC(N)=O,"[83.742958576984, 92.6046406749753, 98.7887418699497, None, 95.5495404119952, None, 83.5082702110058, 103.85901458999, None, 100.644913492007, None, None, 92.0348625029871, None, 101.708541246997, 102.039865999017, 82.3091005119658, None, 115.958015619012, None]"
COCO[C@H](C)[C@@H]1CO1,"[84.2054327099935, 89.8385810030034, None, None, None, None, None, None, None, 95.7120652430129, None, None, 96.0672353370079, None, None, 101.654575473026, None, None, None, 103.61679611603, None]"
CNC[C@H](O)c1ncc[nH]1,"[85.4817860159813, 88.4191556449844, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC/C=C/C(=O)NC,"[74.1257556430097, 100.292253434006, None, 100.629225767011, None, 97.528703797992, 97.0323441790324, 100.653071109022, None, None, None, None, None, 109.158328095022, 106.800149273019, 91.7462083630382, None, None]"
C[C@H](O)[C@H]1CN=C(N)N1,"[None, None, None, None, None, None, 113.471197452048, None, None, 100.970590663077, None, None, None, 104.167121509032, None, 87.3969434840327, None, 95.7271254590462, None, 90.408359175063]"
O=C(CO)C1CCC1,"[None, 83.0420310240059, 91.7687986869811, 88.025707501979, None, None, None, None, 78.2547648630005, None, 105.587174376014, None, None, None, 98.8998109629903, None, None, None]"
C=CCC1(O)CCC1,"[None, 100.826891101976, 73.6588889470113, None, None, None, None, None, 110.690705073041, None, 104.490288644037, 85.7823628270071, None, None, None, None, 98.7391686590392, None, None, None]"
CCCC1CC(=O)C1,"[89.2531151059121, 88.2622783949881, 89.3761068699939, None, None, None, None, None, 99.8617822600227, None, None, 96.9965761660157, None, 97.3881417819902, None, 97.5086235100071, None, None, None, None]"
Cc1cnc2cccnn12,"[115.121546122126, None, None, None, None, None, None, None, None, None, None, 87.9955870701264, None, None, 114.551140441104, 113.606739396134, 113.194465983105, 109.165230694112]"
CN1CCCC(=O)CC1=O,"[92.5889529500506, None, None, None, None, None, None, None, None, None, 91.2103156770357, None, None, 90.3556484190534, None, 96.1939921550446, None, 89.1978943140158, None, 93.0595847000395, None]"
CCN1C=CCN1CC,"[82.4458974739772, 51.5680621109621, None, None, None, None, 56.645864938983, 83.8954432640271, None, 100.250210331005, None, None, 90.4692275480163, None, 111.561687565018, 115.365019614011, 74.303340690025, None, 92.2689233600025, None, 99.4915519499944, None, None]"
CCCNC/C=C/CN,"[89.3767343789923, 80.5602329289939, 83.656989843987, 69.7055822470049, 92.4358407540092, None, 92.9397304810211, 72.9585889030316, 100.049407451013, None, None, 97.2456972390288, None, 90.3456082750074, None, 93.1919890990262, 77.0888531410192, None, 107.930920491018, 108.089052759011, 76.9608413050214, None, 100.37131956802, None]"
CN1CC[C@H](CO)C1=O,"[97.7050338270462, None, None, None, None, 98.8966734179982, None, None, None, 92.3981902140329, None, None, 91.9306960090361, None, 100.298528524026, None, None, 96.8905271450338, None, None]"
CCCCC[C@H](CO)OO,"[89.3340637670644, 87.6743024620102, 88.0771632400275, None, None, None, 96.4757436960466, None, 43.932532599014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc(CO)c(C)n1,"[99.8718224040331, None, None, None, None, None, None, 98.9186362330141, None, None, 90.8676957630803, None, None, 112.08565758005, 110.119044374058, None, None, None, 91.4035884490828, None, None]"
NC(=O)CC/N=C/C=O,"[102.014765639009, None, 88.0514353710211, None, 78.5271037689906, None, 83.3746107939866, None, 112.257595046009, None, None, None, 78.9155318400087, None, 92.3542645840368, None]"
CC[C@@H]1C[C@@H]1CN,"[86.4381097319923, None, None, None, None, 83.8019444230134, None, 99.8492320800188, None, None, 94.9665845510045, None, None, 107.263250915027, None, None, 88.6381562860379, None, 98.9023209990196, None]"
CC[C@]1(C)CCCCN1,"[87.9874294530043, None, None, None, None, None, None, None, None, 98.7856043250289, None, None, 95.6781797570271, None, 99.3045542680028, None, None, 97.7006412640216, None, 96.4562909170244, None, 98.0401236330206, None, 89.6139327809998, None, 95.1316194180159]"
C=CCCC1=NCCC1,"[None, 99.3704427130505, 65.1329241640284, 99.0315878530499, None, None, None, None, None, 109.750069082062, None, 106.071611324039, 83.9945896860621, None, 87.1528424830426, None, 85.6141904150393, None, 95.9605588070632, None, 87.419533808047, None]"
CCc1cn(C(C)C)cn1,"[79.6359121719734, 106.479492173972, None, None, 80.1925126549949, 83.1537276260092, None, None, None, None, 100.616675587043, None, None, None, None, None, 90.3920439409971, None, None, None, None, None, None, 114.910703098016]"
COC(=N)CCO,"[80.6926373279807, 104.010871767999, None, 101.073502138995, 81.3998399709786, 95.1567197779882, 97.9183868870069, None, None, 96.8378163889885, 93.0118940160172, None, 93.4172648299925, None, 103.254723423017]"
COCO[C@@H]1CCO[C@@H]1O,"[84.6635142799784, 89.415012427967, 89.2593901960032, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(CC)C[C@H](C)CO,"[None, 96.3326716439798, 77.2187475040123, 96.4657035520006, None, None, None, 95.5238125429888, 110.266508989006, None, 85.6455658650315, None, 99.7187102080273, None, None, 84.5537002050059, None, None, 99.6779221230233, None, None, 93.3953020150123, None, 101.952642248023]"
C[C@@H]1[C@@H](N)C2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.4764917340324, None, None, None, None, 98.3036774129972, None, 99.6233288400184, None, None, None, None, None, None, None, None]"
CC(=O)OCCNC=O,"[95.0939688780039, None, 100.208794737003, 95.1416595620262, 82.9987329030438, None, 100.729627207043, None, 96.4876663670522, None, None, 97.6284777290611, None, 88.7209874740428, None, 110.114651811033, 92.7213573490374]"
Cc1ccnc(C)c1CN,"[100.466700936065, None, None, None, None, 97.102625187069, None, None, 73.9255802720514, None, 90.7566266700397, None, None, 112.08189252606, 105.794252346062, 90.9279366270709, None, None, 80.5991384870384, None, 98.7429337130653, None]"
CC1=NC[C@H](CO)O1,"[None, None, None, None, None, 97.6560881249914, None, None, 94.2468317280382, None, None, 87.09511165501, None, None, 94.0309686320125, None, None]"
C=C[C@](C)(O)OO,"[None, None, None, None, None, 44.5474914189951, 109.337168159998, None, 108.679538728018, 102.758363803986, None, None, 105.434062180008, None]"
C=C(C)[C@H](O)OO,"[None, None, None, None, None, 43.8252285600352, 111.557922511027, None, 88.0275900290456, None, None, None, 105.25961467802, None]"
Cc1[nH]n(C)c(=O)c1C=O,"[113.638742355017, None, None, None, None, None, None, 110.179285237977, None, None, 90.6486951220269, None, None, None, 93.2723102510018, None, None, 91.7731912500057]"
CO[C@@H]1CC[C@@H](CO)O1,"[None, None, None, None, None, None, 97.8455958430124, None, None, 95.3813680000274, None, None, None, 98.8307849730219, None, 97.0637196290246, None, None, 93.1643787030246, None, None]"
COC1=CN1C#N,"[None, None, None, None, None, None, None, 99.6038760609962, None, None, 95.1002439679524]"
CC(C)OC1=CN1C#N,"[91.1419171960301, None, None, None, None, None, None, None, None, None, None, None, 97.9736076790459, None, None, None, 95.0048626000149]"
CN(C)C(=O)NN=C(N)N,"[None, None, 90.3267830050192, None, 69.8756371860393, None, None, 106.878587897999, None, 92.8016785010486, None, None, None, None, None, 87.0988767090362, 82.0530768400415, None, None, None]"
C#CC1=CC[C@H](C#C)CC1,"[None, 136.862850444952, None, None, None, None, None, None, None, None, 127.306515884038, 109.364778556036, 80.4937169750549, None, None, 131.565419467022, 98.4699672980411, None, 86.4343446780375, None]"
CCc1cnc(CCN)o1,"[76.1795925999964, 111.845949141978, None, None, None, 110.880840299989, 69.9697635360156, 87.6046489630077, None, None, 101.071619612036, None, None, 84.5141671379987, None, 117.013485757022, 86.3119804230254, None, 91.3094620989994, None, 98.6029992059906, None]"
C[C@@H]1C[C@]1(C)C(=O)O,"[None, None, None, None, None, None, 109.913848931005, None, 97.1120378220096, None, None, None, 106.763126242005, None, 98.4505145190189, None, None, 110.620424065004]"
CO[C@@]12CC[C@@H]1[C@H](O)CO2,"[None, None, None, None, None, None, None, None, None, None, None, 96.1061408950167, None, None, 100.076390338016, None, 97.6573431429883, None, None, None, 102.108891989021, 93.4298150099965, None]"
CON[C@@H](C)C(C)(C)C,"[54.2048549290108, 54.280156008999, None, None, None, 84.7865060439889, None, None, 95.9323209019918, None, None, 78.5923647050042, None, 100.088313009022, None, None, 100.312961230989, None, None, None, None, None, None, None, None]"
CC/C(C=O)=C(/C)C=O,"[74.1615236560264, None, None, None, None, None, None, None, 100.231385061017, None, None, 82.2770975530466, None, 87.7075604390332, 85.2954158430238, None, None, 88.0106472860171]"
CC/C(=C\C=O)C(C)=O,"[75.3211602880235, None, None, 93.4003220870353, None, None, None, None, 100.68632908601, None, None, 86.3772413590033, None, None, 88.1330115410291, 95.1943703180358, None, None]"
CC/C(C=O)=C\C(C)=O,"[71.4990029689713, None, 89.8473661290169, None, None, 92.2187226399509, 82.6241100299909, None, None, None, None, 81.1714266950203, None, 78.1926414720147, None, 94.1640005399977, None, None]"
CC[C@]1(O)CCC=C1C,"[90.1868484980158, None, None, None, None, None, None, 106.487649791023, None, 99.6967473930471, None, None, 98.3300327910377, None, 103.830776685025, 95.0123927080316, None, 84.3654475050175, None, 111.847831669045, 86.973374909032, None, None]"
CC[C@](C)(NO)C(=O)OC,"[92.0574528270014, None, None, None, 64.5964039689919, None, None, 100.445993138939, None, None, None, None, 98.7830942889996, None, 102.447746849021, None, None, 82.8920563728851, 69.9151702529751, 98.4825174779738, None, None]"
CC1=N[C@H](C)N(C)O1,"[None, None, None, None, None, None, None, None, 94.5392509220134, None, None, None, 102.178545488023, None, None, 95.5451478490063, None, None]"
CN(C)C[C@@H]1C[C@H]1C(=O)O,"[84.6390414289688, None, 76.9589587779548, None, None, None, None, None, 111.556039983996, None, 91.6740448280063, None, None, None, None, None, 88.2679259760096, None, None, 108.055794781988, None, None, 112.257595046009]"
CCOC(=O)OCOC,"[90.8212600970192, 94.8824983449671, 103.512629622008, None, 99.9966966949675, 94.5681163359048, 89.100630418976, 83.8948157550286, 101.61880746001, None, None, 96.5416321409873, None, 96.3364366980416, None, 97.1038802049945, None, None]"
CCc1nccc(CN)n1,"[None, None, None, None, None, None, 91.415511120017, 78.3972094060332, None, None, 100.331786501013, None, None, None, None, 104.996060898008, 113.536458388026, 73.0953858650072, None, 100.818733484997, None]"
CC[C@@H]1N=C(N)O[C@@H]1C,"[89.7814776840049, None, None, None, 114.960276309034, None, None, None, None, 100.14541632802, None, None, 97.5481565770499, None, None, 99.7551057300424, None, None, 100.838813773053, None, None]"
CC[C@@H]1OC(N)=N[C@@H]1C,"[89.7601423779874, None, None, None, 115.028047281005, None, None, None, None, 100.191851994045, None, None, 98.2032759730367, None, None, 99.6854522310399, None, None, 100.56521984903, None, None]"
C[C@@H]1OC(N)=N[C@@H]1C,"[None, None, None, 115.138488865012, None, None, None, None, 100.68632908601, None, None, None, 99.8529971340093, None, None, 100.559572268009, None, None]"
CO[C@H](C)c1occc1C,"[86.6847207689761, None, None, None, None, None, None, None, 110.178657729014, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCc1occc1C,"[84.5718979660313, 86.4381097320637, 71.2774922919956, 111.370297320037, None, None, None, None, 110.037468204014, None, 95.3945456890655, None, None, 94.2844822680859, None, 85.0808077650662, None, 117.30904249606, 117.836150056049, 90.2175964390452, None, None]"
CCOC(=O)CC(=O)C=O,"[90.9787648559426, 96.0364873959428, 101.70916875596, None, 83.8791280299612, None, None, None, None, 101.648927891969, None, None, 96.6238358201008, None, 94.5875691151054, None, 83.5158003190225]"
CO[C@@H](CCC=O)[C@H](C)O,"[85.3763645039621, None, None, 82.1384180640044, 83.033245898028, None, None, None, None, 93.0068739440299, None, None, None, 97.8499884059299, None, 88.2560033050397, None, 88.6563540470276, None, 99.8542521520418, None, None, 104.039737182033]"
CCNc1cnoc1C,"[82.4220521320017, None, 104.133863532045, None, None, None, None, 109.254336972029, None, 100.56521984903, None, None, 90.2088113130317, None, None, None, None, None, None]"
CCCNc1cnoc1C,"[89.5348666470211, 80.5614879470264, None, 104.708034267058, None, None, None, None, 109.126325136067, None, 99.1075164420723, None, None, 97.4207722500505, None, 90.4635799670662, None, None, 114.322727165074, 83.9870595780454, None, None]"
N[C@H]1CC[C@@H](CO)NC1,"[None, None, None, None, None, None, None, None, None, 98.4197665780252, None, None, 96.3263965540313, None, 96.9520230270212, None, None, 90.7547441430088, None, None, 93.570377026034, 91.0019826890267, None]"
C[C@]1(O)CCCC[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, 99.9854015330317, None, None, 103.947493359052, 98.8458451890552, None, 97.3285284270337, None, 97.4226547770101, None, 96.9677107520173, None, None, 88.2189802740261]"
CO[C@H]1COC(=O)C[C@@H]1O,"[85.756007448931, None, None, None, None, None, None, None, None, None, 95.2596312539781, None, None, None, 95.2834765959892, None, 92.7979134469868, None, None, 105.696988450951]"
CC(C)C[C@H](O)CC#N,"[86.1864786229856, None, 86.8811310860152, None, None, None, None, None, None, None, None, 93.5948498770079, None, None, None, 97.8412032800234, None, None, 104.191594360006, 93.7021539160223, None]"
CCn1cncc1C(C)=O,"[85.8802542310097, 86.7022910210031, None, None, None, None, 109.204136252049, 86.5705141310504, None, None, 101.494560678038, None, None, 92.5713826980236, None, 115.594687908001, 114.083646236, 95.3261472080241, None, None]"
CC[C@@H]1CC(=O)CC1(C)C,"[88.4367258970114, None, None, None, None, None, None, 85.7541249220071, None, None, 99.891902692018, None, None, 97.0041062739967, None, None, 90.4347145530321, None, 90.7779619760215, None, None, None, None, None, None, None]"
C[C@@H]1OCO[C@H](CO)[C@@H]1O,"[None, None, None, None, None, None, 97.3473536969862, None, None, None, 101.820865358106, None, None, None, 95.3625427300036, None, None, 94.2687945429828, None, 113.362638395001, None, 112.432042547996]"
C=C/C=C/C=C/CCC,"[None, 116.529048808997, None, None, None, None, 65.7566681099874, 89.6522108300102, 110.272156570028, None, None, 108.621180391023, 108.213927050016, 94.4871676750022, 106.786344075018, 75.5194531320222, None, 97.4138696510323, None, 99.8573896970338, None, None]"
COC(=O)[C@@H]1CCCN1N,"[None, 100.582790101022, None, None, None, None, None, None, 62.5846101150417, None, 98.3676833310497, None, None, None, 100.328648956021, None, 96.3646746030417, None, 88.9864237810503, None, 77.1001483030264, None]"
CN1COC(=O)CCC1=O,"[99.7563607481106, None, None, None, None, None, None, None, None, None, 93.9519024981408, None, None, 91.6602396301482, None, 90.3788662522444, None, 91.8566499471517, None]"
C=C[C@H](N)C(C)C,"[None, None, None, None, 87.2758342470175, None, 109.391133934041, None, 105.979995010021, None, 99.2110554270249, None, 94.5599587190324, None, None, None, None, None, None]"
C[C@@H]1CNC[C@@H]1NC1CC1,"[None, None, None, None, None, None, 90.936094243979, None, None, None, None, 99.4871593870055, None, None, None, 90.5056230700314, None, 90.0619742070101, 87.4289464430233, None, None, 88.5923481290109, 98.2007659370074, None, None, None, None]"
Cc1cc(N)c(N)cc1O,"[103.759240658992, None, None, 105.764759423029, None, 106.775048913011, None, None, 112.124563138024, None, 87.9686041830162, None, None, 111.32699919904, 81.4161552050444, None, 82.5670067110281, None, 112.26324262703, 77.4553183970214]"
CCCC(=O)NCC(N)=O,"[90.4880528180044, 85.6493309189863, 91.3577802919844, None, 98.747953785017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(O)cc(CO)c1,"[102.568228577038, None, None, 112.814823038029, None, None, 98.5396207970079, 84.2537509030142, None, None, 89.9076069930431, None, None, 112.02918177005, 88.3789950690145, 112.289598004999, 82.3122380570292, None, 102.250081514057, 111.748057738047]"
CC(=O)CC#CCO,"[86.4073617910343, None, None, 118.186300077986, None, 119.943325278008, None, 94.488422692999, None, None, 82.3837740829913, None, 82.0129162640002, None, None]"
CN1C(=O)NC(=O)/C1=C/O,"[72.1691825810628, None, None, None, None, None, None, None, 110.794244057994, None, 93.9073493590393, None, None, 108.282953040056, 105.258359659917, 71.9740272820561]"
CCc1ncc(CN)cn1,"[80.895322735004, 100.196872065997, None, None, None, 97.2576199100344, 76.0365205480365, None, None, None, 100.890897020028, None, None, None, None, 104.43255781604, 78.8659586289912, None, 100.240797695922, None, None]"
CON(C)C(=O)C1(C)CC1,"[53.6940626030163, 55.3588439800578, 70.8815341130678, 70.0362794900617, None, 91.3628003640431, 93.4229124110139, None, None, None, 96.6533287430619, None, None, 92.4251731010718, None, None, 97.0831724080468, None, None, None, None, None, None]"
CN(C)/C(C#N)=C/C#N,"[77.7345599019941, None, None, None, None, None, None, None, 90.4485197510329, None, None, None, None, None, None]"
CN(C)C(=O)[C@@H](N)CO,"[92.5977380759928, None, 93.0332293220347, None, None, None, None, 99.0893186810112, 91.7480908899977, None, None, None, None, None, None, 103.729120227032, None, 92.6360161250388, None, 106.429291453992]"
CC(C)OC[C@@H](C)O,"[86.1318853399807, None, 86.2686823019921, 88.9148877549813, None, None, None, None, None, None, 93.5584543549927, None, None, None, 95.338069878994, None, None, None, None, None, 107.289606292996]"
CCOCCNC(C)C,"[87.5877062200148, 86.6483252469253, 87.2024156939888, 79.0353860589914, 85.087082854979, 84.0416528610146, 81.7405773580101, None, 101.332663356019, None, None, 93.7831025769963, None, 95.0443956670221, None, 90.0481690090093, None, 95.4183910310053, 89.6572309019975, None, None, None, None, None, None]"
COC(=O)CC/C=C/CO,"[None, None, None, 94.0861894240515, 71.420564343991, 99.9408483940371, None, 97.5161536180237, 81.1356586820036, 98.2804595800202, None, None, 92.6071507110403, None, 84.313364258042, None, 106.452509287041, 108.177531528037, 80.6104336490455, None, 103.10223873601]"
Cn1ccc(CN)n1,"[None, None, None, None, 100.11906094998, 77.7019294340052, None, None, 93.0288367590101, None, None, 117.308414986991, 118.960646183993, 79.8605603940126, None, 99.1489320360034, None]"
Cc1nnc(CCN)o1,"[115.69257931204, None, None, None, 113.919866386985, 72.1754576710113, 87.7075604390332, None, None, 91.7418158000493, None, None, 88.0865758750394, None, 91.2366710550405, None, 98.8194898110147, None]"
C=CCC[C@@H](O)C(=O)O,"[None, 101.295012816043, 79.2286588310385, None, None, None, None, 112.893889172007, 109.597584395019, None, 109.108127375042, 85.5853250010409, None, 100.250837840039, None, None, 108.949995107013, None]"
CCN1CC[C@H](O)C1=O,"[None, 97.2475797659527, None, None, None, None, None, None, None, 100.590320209003, None, None, 91.0823038410022, None, 92.0944758580149, None, 99.0635908120048, None, None, None]"
CC(C)(O)CCC1CC1,"[84.6359038839767, None, 96.5384945959952, 83.7040530190109, None, 95.5551879929809, None, None, None, None, None, None, None, None, None, 104.259365332013, 97.4716004790292, None, 93.2051667880286, None, 104.438205397025, None, None, None, None]"
CC(C)C#CCN,"[77.3015786920172, None, 121.242268907975, None, 116.138738210983, 75.3029625269981, None, None, None, 84.6967722570014, None, None, None, 80.3600575579999, None, 100.033719726017, None]"
Cn1cncc1CCCO,"[79.2179911780298, None, None, None, None, None, 76.5586080360025, 86.8127326050096, 96.8020483760075, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCc1ncn[nH]1,"[89.0134066680179, 84.5430325519972, 83.0225782449836, 113.581011526985, None, None, None, None, None, 98.7172058440233, None, 90.6574802480047, None, 96.7763205070011, None, 88.5597176610219, None, 115.998176195017, 107.925900418995]"
CC(=O)CC1C=CC=C1,"[None, None, None, 64.9553391169774, None, None, None, None, None, 95.0952238960364, None, None, 90.3343131130359, None, 78.1769537470186, None, None, None, None]"
CC[C@H]1OC(=O)CC=C1C,"[90.7616467420271, None, None, None, None, None, None, None, 103.656956692072, None, 98.9211462690434, None, None, 97.6711483410604, None, None, 80.0281052970533, None, 108.692716417056, 87.7985492440532, None, None]"
C/C=C/CN1CCCC1,"[101.580529410964, None, None, 64.2330762579818, None, None, None, None, None, 86.8064575150254, None, None, 106.448116724016, 107.896407495998, 76.4713842850087, None, 89.4947060710155, None, 95.8601573669957, None, None, None, None, None]"
CCN1C(=O)C[C@H](C)C1=O,"[85.9329649869836, 112.789095168987, None, None, None, None, None, None, None, None, 101.917501744005, None, None, 95.1178142200507, None, 93.8853865440234, None, None, 101.018281347028, None, None]"
CNc1cc(CN)ccn1,"[81.1519739160337, 103.551535179981, None, None, None, None, None, None, None, None, 90.7779619760215, None, None, 93.9995931820204, 112.164096205031, None, None, 99.5643429940246, None, 112.915224477989, 105.427159581025]"
C[C@]1(C=O)CC=C[C@@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, 100.26087798405, None, None, 89.2600177050373, 84.001492285009, None, 107.69372208901, 109.39929155102, None, 106.480747192041, 97.4465001190212, None]"
CNCCCOCC(C)C,"[83.5766686919758, 82.7916549329603, 81.679081475987, 85.8871568300636, 85.6662736620149, 85.8193858579493, 84.460201364028, 89.2223671649897, None, 91.4374739349972, None, None, 94.0165359250133, 90.2188514570064, None, 98.7297560240273, None, 93.7002713890271, None, 94.2738146150058, None, 96.2868634870241, None, None, None, None, None, None]"
C[C@H](CO)NC(C)(C)C,"[None, None, 98.1593503430049, None, 80.2245156139854, 80.0795610349591, None, None, 102.317852485993, None, None, None, 91.8139793350097, None, 105.013631149999, 94.5197981429911, 101.274932527986, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1CCC[C@@H](O)C1,"[84.0899710540353, None, None, None, None, None, None, None, None, None, 95.0261979059967, None, None, None, 98.3482305520274, None, 97.391279327018, None, 98.842080135029, None, None, 105.119052662054, 98.1844507030129, None]"
CC[C@]1(O)CC[C@H](C)O1,"[91.1224644169722, None, None, None, None, None, None, None, None, 99.5147697830071, None, None, 98.375213438995, None, 104.620810516028, 97.753979528994, None, 96.9024498160037, None, None, 101.078522211018, None, None]"
C[C@@H](CO)N1CC[C@@H](C)C1,"[None, None, 97.3730815660282, None, None, None, None, None, None, None, 100.42779537802, None, None, None, 92.3235166430431, None, 104.033462092013, 89.7501022339771, None, 95.7446957110375, None, None, 100.521921728033, None, None, 90.0073809240409, None]"
CCCCc1c(C)c1=O,"[90.0418939189894, 88.3884077039907, 79.8109871829951, 89.9088620110043, None, 91.2849892479899, None, None, None, 100.348101735043, None, None, 97.0154014360396, None, 98.012513237019, None, None, None, 92.4634511500465, None, None]"
Cc1ccc([C@H](O)C=O)o1,"[112.757719718994, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC(CN)CN1CC1,"[None, 81.2059396900401, None, None, 84.3830177570445, 78.8954515520594, None, None, None, None, None, None, None, 96.128731219031, None, None, None, None, 94.1978860260191, None, 105.031828911025, None, None, None]"
CC(C)(CN)CCO,"[84.7865060439889, None, 80.7472306109855, 91.1249744530015, 89.519178922025, 88.7291450909865, 98.1781756129931, None, None, None, None, None, None, 91.9652090040203, None, 99.6936098480193, None, 97.2400496580074, None, 89.9747504560163, None, 104.269405476024]"
CC(C)c1c[nH]c(=O)[nH]1,"[74.1245006249772, None, 106.566088416003, None, None, None, None, None, None, None, None, None, 82.3134930749904, None, None, None, None, 84.8367067640048, 84.6340213570171]"
C[C@]1(CO)C=CCO1,"[None, None, None, None, None, None, None, None, 101.700383630018, None, None, 94.6992657170017, None, None, 114.693584984029, 114.37230037602, 79.3723583920324, None]"
C/C=C/CC[C@@H]1O[C@@H]1C,"[101.517151001981, None, 99.7507131669822, 71.6734504709946, None, None, None, None, None, 86.6702880620125, None, None, 106.421133837013, 106.708532959001, 83.8615577780056, None, 95.5752682810016, None, None, None, 97.5607067570182, None, None]"
C#CCCC(=N)OC,"[None, 123.65629603098, 72.7169979379638, 100.88587694797, None, None, None, 131.727944298004, 87.7960392079882, None, 92.1233412720134, None, 97.3900243089855, 98.2628893279932, None, None]"
CCn1c(C)cnc1C=O,"[84.9948390319979, None, None, 112.078754981032, None, None, None, 106.595581338965, None, None, 101.864790988031, None, None, None, None, 87.650457119999, None, None, 115.363764595978, 93.4235399200123]"
CCn1cc(C)nc1C=O,"[85.1937593850307, None, None, None, 108.75546731704, None, None, 106.087926557998, None, None, 101.666498144068, None, None, 91.4355914080733, None, 118.248423469043, 91.4575542230179, None, None, 93.3632990560574]"
CCOC(=O)CCC(=N)N,"[90.3449807660089, 94.5511735929832, None, None, 94.7287586399986, 82.6366602099949, 96.5955979149937, None, 104.405574929001, 101.58868702805, None, None, 96.103630859023, None, 91.9821517469775, None, 93.4693480770037, None, 94.8561429670337, 102.577013703052, None]"
COC(=O)N(C)CC#N,"[92.1835821360397, 99.6841972130074, None, 99.2192130440399, None, None, None, None, 98.7247359520399, None, None, 94.2342815480343, None, None, 82.5048833200422, None]"
NC1([C@H](O)C(=O)O)CC1,"[99.3905230010355, None, None, None, None, 111.37719991902, None, None, None, 96.103630859023, None, None, 107.059937999041, None, None, None, None, None]"
COCc1coc(=O)o1,"[86.5466687890749, 69.5781979200412, 109.86364821106, None, None, None, None, None, None, 96.4493883180418, None, None, 81.8805118650135, None, 121.418598937065]"
Cc1cc(CCN)ccn1,"[99.6503117270216, None, None, None, None, 87.013535485002, None, None, None, None, 91.1896078800167, None, None, 111.406692842017, 88.5270871929973, None, 89.4099923560154, None, 98.489420076992, None, 112.25320248302, 105.476732792007]"
COC(=O)[C@@H]1CC[C@@H](O)N1,"[None, 100.857011534043, None, None, None, None, None, None, None, None, 98.3959212360497, None, None, None, 97.551294122042, None, 98.3300327910734, None, None, 106.535967984044, 100.026189618071]"
C/C=C/N(/C=C/C)CCC,"[100.68005399599, None, 85.7095717829769, None, None, None, 64.2362138029739, None, 89.4206600090241, None, None, None, 107.118923844999, 105.02994638403, None, None, None, None, None, 92.3599121649868, None, 97.100115151004, None, None, None, None]"
COc1cnnc(CO)c1,"[None, 103.519532221098, None, None, None, None, 99.7356529511272, 87.9409937871216, None, None, 97.1434132721087, None, None, 108.003711535119, 79.113197175116, None, 103.055175561129, 110.664977204142]"
C[C@@H]1CN(C=O)CCN1,"[None, None, None, 96.0088769999769, None, None, None, None, None, 101.273677509989, None, None, None, 92.4383507900385, None, 91.9746216390322, 92.4665886950385, None, 91.1896078800523, None, 94.4846576390085]"
COC(=O)C/C=C/CCO,"[None, 103.052665525099, None, 81.1042832321185, 97.7847274700947, None, 103.461801393101, 75.4849401371094, 98.6023716970992, 98.5797813730849, None, None, 82.9849277051144, None, 107.775298259125, 106.578011087116, 88.7956610451039, None, 93.2516024541611, None, 105.806802526101]"
NOCc1cccc(N)c1,"[55.0946626910471, 45.8213346890249, None, None, None, None, None, 105.780447148025, None, None, None, None, None, None, None, None, None, None, None, None]"
NOCc1cccc(N)n1,"[54.9246077520484, 46.8529594850242, None, None, None, None, None, 107.043622765046, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C1=CCC[C@@H]1O,"[101.134370511984, None, 120.47733543698, None, None, None, None, None, None, 81.8271736000055, None, None, 105.666868018991, 99.9006878179959, 112.036711877996, 78.5095335169993, None, 95.4447464090101, None, None, None]"
CC(=O)NCC(=O)CO,"[None, None, None, 92.0047420709561, 81.3389715979896, None, 85.0055066850067, 89.9810255460004, 97.4013194709926, None, None, 110.068216145008, 78.390306807015, None, 78.3539112849999, None, 106.980871864991]"
CCc1ccc(C(=O)O)[nH]1,"[75.682605471967, 108.764252442982, None, None, None, 118.422243461996, None, 110.492412228971, None, None, 99.7262403160083, None, None, 84.226768016011, None, 117.933413951018, 118.539587645021, 113.941829202001, 95.2640238170383]"
COC[C@@H](C)[C@H](N)C(=O)O,"[93.4862908200323, 87.0053778679869, None, None, None, None, None, None, 112.467183051979, 96.2372902760066, None, None, 95.0142752350268, None, None, 103.09408111903, None, None, None, 103.14177180291, None, None]"
C=C[C@@H](O)[C@@H](N)CO,"[None, None, None, None, None, None, 97.632242783016, 110.457899234022, None, 106.834662268039, None, None, None, 102.339187792046, None, 90.8877760510296, None, 103.992674007044]"
C=C(C)CNOC,"[None, 100.034347234979, 92.3586571470257, 56.8548254359905, 55.5891397830114, 53.9149457709936, 110.490529702011, None, 88.6682767180332, None, None, 81.410507624023, None, 78.9820477940191, 95.9442435730331, None, None]"
CC(=O)OCC(=O)NN,"[95.4641991879966, None, 98.5622111210222, None, 87.5770385670061, None, 84.5273448270011, None, 97.2180868430629, None, None, None, None, 82.2262693240323, 84.7783484270451, None]"
CN(C)CC1(C(=O)O)CC1,"[82.53625877007, None, 80.5131697540414, None, 106.138754787048, None, 113.622427121023, None, None, None, 94.8856358900662, None, None, None, None, None, 92.7728130870145, None, 114.601968670047, None, None, None, None]"
CCN(CCN)C[C@H](C)O,"[82.3260432550301, 75.7528864800036, 77.0537126370009, 73.6582614380129, 85.6399182840457, 79.0717815810066, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/C=C1/N=C(C)OC1=O,"[56.9897398710065, 102.541245689928, None, None, None, 110.769143697914, None, None, None, None, None, None, None, 106.741163426954, 87.3498803089732, None, None]"
C=C[C@@H]1O[C@H](O)C=CC1=O,"[None, None, None, None, None, None, None, None, None, None, 111.107998558058, None, None, None, None, 106.593698812041, None, 111.72232986904]"
CN1CCCn2nnnc21,"[79.9176637129754, None, None, None, None, None, None, None, None, None, None, 93.1480634690301, None, None, None, None, 99.2794539080305, None, 92.3906601060162, None]"
C1Oc2nnnn2O1,"[None, None, None, None, None, None, None, None, None, 95.7710510890423, None]"
C[C@H]1C[C@@H](O)[C@H](O)O1,"[None, None, None, None, None, None, None, None, 101.564841686003, None, None, None, 96.4311905570164, None, None, None, None, None]"
CC[C@@H]1CC[C@H](NN)C1,"[89.384264487009, None, None, None, None, None, 67.3856814740122, None, None, 99.4645690630269, None, None, 97.2237344240129, None, None, 99.3729527490085, None, 97.4791305870102, None, None, 78.697158708025, None, None, 99.9728513530277, None]"
C#CCCN(C)CCO,"[None, 123.259082834019, 70.3663492240131, 78.9920879380294, 77.6084305930272, 80.2314182130394, 80.3882954630356, 96.7160796430105, 131.722924226016, 87.3649405250422, None, 92.1258513080427, None, 90.2709347040175, None, None, 89.3478689650295, None, 91.6200790540356, None, 105.82500028702]"
CCc1cnc(NN)nc1,"[None, 104.520409075996, None, None, None, 92.1622468300222, 71.8604481530219, None, None, None, 100.236405133004, None, None, 86.5918494369965, None, 104.537351819025, 78.7523794999926, 80.3964530799794, None, None]"
C=C(C)n1ccnc1C,"[None, 98.4523970460141, None, None, None, None, None, 106.28872943799, None, 109.14515040602, None, 87.9711142190099, None, None, None, 115.378197303013, 89.5882049120291, None, None]"
CN(C)[C@H](O)c1ccco1,"[79.2198737049537, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CCCC1CC1,"[93.1825764640143, 101.210299101007, None, 94.4338294099942, 85.8206408760175, None, 97.4477551369824, None, None, None, 98.1072670960294, None, None, 92.2984162830351, None, 98.0212983630325, None, 96.4242879579268, None, 104.428792762049, None, None, None, None]"
Cc1ccc(C=O)nn1,"[103.072118304014, None, None, None, 95.8708250200044, None, None, None, None, 90.9116213930408, None, None, 110.956768889011, 112.991153067011, 93.2472098910295]"
CC[C@@](C)(NC)C(=O)OC,"[89.6823312619698, None, None, None, 83.2227536159419, None, None, 98.5829189180056, None, 99.6622343979915, None, None, 96.9677107520173, None, 100.075135320019, None, None, 96.0609602470237, 90.5464111549641, None, None, None, None, None]"
CNCCOC(=O)COC,"[84.1809598590553, 84.2418282320443, 81.6520985890195, None, 99.4821393150182, None, 87.6372794310323, 79.5455508759875, 85.996970905036, 91.7938990470248, None, None, 94.498462837045, 89.6923714060515, None, 98.7774467080139, None, 85.3330663830714, None, 97.5243112350388, None, None]"
CNCCCCOC(C)=O,"[83.4750122340185, 83.8954432640271, 81.3552868320198, 89.6566033930348, 89.1778140260308, 95.1203242560087, 100.525059272989, 94.2386741110232, None, 91.6671422290238, None, None, None, 90.6819530990143, None, 95.4409813550552, None, 97.7332717320463, None, 97.2682875630431, None, 97.2551098740407, None, None]"
CNCCCOC(C)=O,"[81.9156523689604, 82.3743614479437, 81.1626415689711, 87.9554264939781, 93.7190966589795, 99.6082686238781, 93.8565211299893, None, 91.6489444679984, None, None, 92.2174676219898, 89.5329841199902, None, 98.21331611694, None, 96.0584502109587, None, 97.2381671309408, None, None]"
CCNC(=O)NC#N,"[None, None, None, None, 84.3949404280144, None, None, None, None, None, None, None, 103.013132458021, 96.0848055890349]"
CC[C@H](O)[C@H](C=O)CC,"[90.0575816440212, None, None, None, None, None, None, 85.9323374780208, 98.9700919709912, None, None, 97.198634064005, None, None, 103.397795475013, None, 87.7954116989898, 93.5942223680094, None, 99.6057585879914, None, None]"
C=CCNc1ncc[nH]1,"[None, None, 53.909925699042, 108.687068835999, None, None, None, None, None, 109.783954568012, None, 107.42138318302, None, None, 82.6285025930155, 115.727719816022, 118.680777170021, 77.9246951290134]"
CCN1C[C@@H](CO)OC1=O,"[84.2581434659317, 93.6055175299453, None, None, None, 97.6115349859612, None, None, None, None, 100.520666709964, None, None, 92.2249977300064, None, 90.9147589378902, None, None, 94.6107869479754, None, 104.869304080114]"
CCc1ccc(NC)o1,"[None, 110.495549773963, None, None, None, 108.75044724491, 62.0204795239679, None, None, 100.776062872997, None, None, None, None, 117.672370206999, 120.602837236984, 77.1327787710153, None, None, None]"
C[C@@]1(O)C=C[C@H](O)C1,"[None, None, None, None, None, None, None, None, 101.431809778018, None, None, 103.469959010009, 111.874187047014, 111.743037666024, None, 103.046390435008, 98.1750380680367, None]"
CCc1nocc1C(=O)O,"[82.0938649251169, 110.722080523105, None, None, None, None, 117.170990516088, None, 112.999938193132, None, 100.828146120115, None, None, 89.0422720821234, None, 117.50984537616, 114.524785063134]"
CC(=O)C1(C(=O)O)CCC1,"[86.7041735479626, None, 74.9992481709088, None, None, 111.534077168981, None, None, None, None, 95.0462781940173, None, None, None, None, None, None, None, None, None]"
CO[C@@H](C)[C@H](C)N(C)C,"[80.5803132170146, None, None, None, None, None, 77.878259462988, None, 94.6452999429953, None, None, None, 100.408342599034, None, None, None, 99.3039267590044, None, None, 89.2882556100374, None, None, None, None, None]"
CC[C@H](CN(C)C)OC,"[89.5505543720172, None, None, 78.225899449002, 78.1782087649798, None, None, 83.5214478999726, 99.9025703450268, None, None, 96.998458693011, None, None, 89.4313276620328, None, 91.1808227540388, None, None, None, None, None, 94.179060756031, None, None]"
CO[C@H](CN(C)C)C(C)C,"[82.8142452570459, None, None, 78.2070741790496, 78.471882977023, None, None, 87.3724706330232, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(C)(C)N(C)C,"[81.6182131030337, 83.9770194340351, 77.3247965249586, 78.9362396370278, None, 73.7875282920432, 76.8278093970006, None, 95.3029293750114, None, None, 91.8403347130145, None, None, None, None, None, None, None, 89.3660667260193, None, None, None, None, None]"
OC[C@H](O)C1=COCC1,"[98.461809681026, None, None, None, None, None, None, None, None, 104.662226110031, 93.9374697910346, None, None, 104.585670012045, 114.155809771032, 92.462823641048, None, 83.2083209090497, None]"
CON(C)C(=O)C1CCC1,"[53.9814617249684, 60.1172447269934, 75.3657134269824, 74.6158401720208, None, 87.9842919080123, None, None, None, None, 96.7003919180145, None, None, 93.0112665070188, None, None, 91.7926440290279, None, None, 98.7178333530217, None, None, None]"
CC[C@@H]1O[C@@H]1CC=O,"[87.1672751900062, None, None, None, None, 80.535132568986, None, None, 99.6296039300382, None, None, 94.8166099000265, None, None, None, 88.2145877110372, None, 88.9563033490194]"
CCOCc1nccn1C,"[88.7498528880056, 87.1120543979673, 74.2092143399773, 105.462300085008, None, None, None, None, 83.1154495770345, None, 101.052166833049, None, None, 94.7977846300383, None, 85.6336431940259, None, 115.444713257023, 118.56845305902, 93.7316468390192, None, None]"
CNCc1nccn1C,"[84.0140424649773, 72.2890367999742, 101.396669274, None, None, None, None, 81.0352572420074, None, 91.9589339140005, None, None, 94.2167112960073, 78.2277819759973, None, 115.376942285016, None, 93.7153316050247, None, None]"
CCNCc1nccn1C,"[82.8587983959691, 84.0836959639798, 72.1196093699739, 101.401689346023, None, None, None, None, 80.8815175369675, None, 100.453523247027, None, None, 90.7378014000516, None, 94.2430666740121, 78.2346845750512, None, 115.395767555004, None, 93.6688959390349, None, None]"
CCN[C@@H]1CCCC[C@H]1N,"[81.4826711590192, 81.8729817568898, None, None, None, None, None, None, None, None, 100.263388020008, None, None, 89.3585366180026, None, 92.9968338000196, None, 97.1377656909803, None, 97.3473536970219, None, 97.4590502990252, None, 97.4923082760126, None, None, 98.3570156780409, None]"
C#CCNC(=O)N(C)C,"[None, 116.77754237294, None, 92.9353379179965, None, 91.266163977966, 85.2150946909769, None, 131.833365810023, 80.5759206540257, None, 101.886753803011, 91.0578309900283, None, None, None, None, None]"
C#CCOCC1CC1,"[None, 117.81732478599, 71.5956393550127, None, 94.8454753139893, None, None, None, 131.753044658012, 81.1707991860219, None, 94.0924645140356, None, 105.964307285025, None, None, None, None]"
C#CCOCC(=O)N(C)C,"[None, 119.416845226982, 72.2080881390002, 81.8152509289642, 80.7064425259815, None, 90.8181225519915, 91.1507023220079, None, 131.902391799991, 83.3683357040024, None, 88.0922234560251, None, None, None, None, None, None, None]"
CCNCCN(C=O)CC,"[82.944139620039, 83.1543551350076, 83.6249868849608, 74.6183502080144, 94.640279871008, 95.7108102249804, None, 91.7273830929787, 82.427072203989, 100.381987220993, None, None, 90.712701040008, None, 93.8220081350051, 88.5484224989791, None, 91.4337088810068, None, 92.6717841380198, 90.8984437040027, None, 100.564592339996, None, None]"
CCc1cc(CN)ccn1,"[80.0958762690249, 97.8506159149997, None, None, 93.6017524760261, 76.2517561350282, None, None, None, None, 100.296645997031, None, None, 86.8459905820326, None, 111.030814951038, 77.1377988430383, None, 99.708670064017, None, 111.792610877041, 105.483635391026]"
CO[C@H]1C[C@H]2C[C@@H]1N(C)C2,"[None, None, None, None, None, None, None, 76.7644309879822, None, None, None, 94.8021771930272, None, None, None, 99.8567621879997, None, None, 103.681429543046, None, None, 90.1937510970697, None, None, 92.1754245190603, None]"
CC/C=C(\C)[C@H](O)CN,"[73.7467402070392, 98.537738269977, None, 97.7677847270305, None, None, None, None, 100.433442959006, None, None, 81.8987096260389, None, 106.231626119027, 86.6721705890078, None, None, None, 104.130725987017, 93.213324405008, None, 100.432815450008, None]"
CCCC/C=C/[C@H](O)CN,"[89.1200831979983, 87.858162598974, 74.2380797540114, 99.6590968529994, None, None, None, None, 90.198143660023, 100.123453513004, None, None, 96.9890460579991, None, 97.5469015590174, None, 83.8916782100009, None, 106.028313203041, 106.536595493007, None, 104.647165893997, 92.9905587099997, None, 99.8843725840371, None]"
C#C/N=C/C=C/C#N,"[None, 112.836785853009, None, None, None, None, None, 119.969053147015, 100.275310691013, 112.284577933012, 106.042745910005]"
CC#C/N=C/C=C/C#N,"[114.958393782003, None, 112.841805925032, None, None, None, None, None, 82.9598273450351, None, None, 99.8774699850188, 111.910582569029, 105.971837393006]"
CC(C)(C)[C@@H]1O[C@@H]1CO,"[80.9875665579851, None, None, None, None, None, None, 91.0634785710141, None, 98.0677340290579, None, None, None, None, None, None, None, None, None, None, 88.889787395009, None, 102.78973925405]"
C=CC[C@@H]1C=C(C)C(=O)O1,"[None, 101.018281347028, None, None, None, 112.129583210011, None, None, None, None, 109.481495230062, None, 106.034588293026, 85.6618810990259, None, None, 114.628324048016, 89.3848919960431, None, None]"
CO[C@@]1(C)CCC[C@@H](C)C1,"[82.977397597062, None, None, None, None, None, None, None, None, None, 94.009005817068, None, None, 99.0780235190397, None, None, 98.5722512650682, None, 96.5730075910507, None, 97.7269966420264, None, None, 100.555807214054, None, None, 98.7071657000486, None]"
CC(C)C[C@@H]1OC1=O,"[88.3237742769756, None, 83.4474018380168, None, None, None, None, None, None, None, None, 95.4340787560013, None, None, None, None, None, None]"
CN(C)C[C@H](N)CO,"[79.2054409980258, None, 80.8589272129889, None, None, None, 98.0595764120072, 91.5485430280378, None, None, None, None, None, 93.5509242470117, None, None, 100.425285342027, None, 92.310338954005, None, 108.304288346038]"
C=CCOC(=O)NCCC,"[None, 98.0727541010096, None, 100.638010893025, None, 104.638380768019, 98.4511420280173, 82.8525233059849, 90.4328320260368, 109.924516584014, None, 107.379340080055, 81.7594026280339, None, 107.696859634038, 92.7213573490374, None, 97.6441654539859, None, 100.156083981029, None, None]"
C/C=C/[C@@H]1CC[C@@H]1C,"[None, None, None, None, None, None, None, None, 86.2009113300205, None, None, 106.391640914016, 105.946737032998, None, 98.73038353299, None, 99.2229780979948, None, None, 99.3873854560077, None, None]"
CCOc1cnc(N)cn1,"[89.0278393750171, 67.0468266140117, 103.73163026299, None, None, None, 106.578638596007, None, None, None, 101.388511656985, None, None, 95.2495911100391, None, 107.292743838059, 91.1550948850325, None, 106.323242433046]"
COCCC(=O)C1CCC1,"[86.0572117689909, 85.7591449939944, 81.111185830994, 84.6007633799941, None, 85.3719719410088, None, None, None, None, 96.3998151070243, None, None, 93.3620440379893, None, 91.3195022430097, None, 88.0803007850196, None, None, 99.8529971340449, None, None, None]"
CCCNC(=O)[C@@H]1CCN1,"[90.4993479799759, 81.6238606839838, 101.732386589008, None, None, None, None, None, None, None, 100.014894456029, None, None, 97.6598531790176, None, 91.6665147200253, None, 109.650922660062, None, 100.223227444038, None, 94.7024032620295, None, 94.7256210950065]"
CC(C)C[C@](C)(O)CN,"[85.8005605879968, None, 84.8172539850182, None, None, None, None, 90.3769837250352, None, None, None, 93.6827011370357, None, None, None, 95.9392235010101, None, 99.7005124470376, None, None, 103.936825706007, 93.3689466370075, None, 98.6061367510183, None]"
CN(C)/C=C(/N)C#N,"[59.4533402049931, None, None, None, 89.9829080730314, None, None, None, None, None, None, None, None, 98.4549070820435, 77.5174417880429, None]"
C/C=C/CC(C#N)C#N,"[102.414488872034, None, None, 63.7699746160096, None, None, None, None, 87.325407458035, None, None, 106.315712325029, 108.343193904047, 86.9187816260272, None, 84.7965461880349]"
CO/C(C)=C/C#N,"[None, 104.122568370002, 105.867043390021, None, None, None, 99.9678312810047, None, None, 91.3483676570082, None, None, None]"
CC/C(=C\C#N)OC,"[80.005514973039, 103.696489759008, None, None, None, None, None, 101.107387625053, None, None, 86.8372054560191, None, 106.973341757045, 98.2164536620391, None, None]"
CC[C@@H]1OC=CC(=O)C1=O,"[91.2586338700207, None, None, None, None, None, None, None, None, None, 100.783592981014, None, None, 99.0146451100214, None, None, 108.31244596291, 114.842304617011]"
COC(=O)c1cnc(C)o1,"[None, None, None, 113.973204651958, None, None, None, 114.170242477959, None, None, None, None, None, 117.789714390095, 90.1548455389539, None, None]"
C=COCCNN,"[None, 95.9091030689791, 64.4313691019805, 78.651350550998, 65.0067948550258, 63.9017515059979, 111.153806715013, None, 105.410216837997, 93.6833286459985, None, 87.3699605969938, None, 75.1787157450264, 77.9290876920024, None]"
CC[C@H](C)CN(CC)CC,"[88.5038693599846, None, None, None, 76.108684082997, 75.4598397769944, 80.7566432459974, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C[C@@H]1CCCN1,"[None, None, 100.193734521005, None, None, None, None, None, None, 86.5962420000211, None, None, 106.588678740018, 106.534085457049, 84.161507080033, None, None, 95.9367134650164, None, 95.6687671220152, None, 89.189109188038, None, 90.8846385060376]"
CC/C=C/[C@@H]1CCCN1,"[None, 99.8391919360084, None, None, None, None, None, None, None, 100.370064550024, None, None, 83.5597259490186, None, 106.54538061902, 107.382477625011, None, 96.2184650060184, None, 95.8024265390344, None, 89.1163181440434, None, 92.4232905740408]"
CNC(=O)N(C)/C=N/OC,"[None, None, None, 81.6395484090512, 74.4288424901362, 102.777189074117, None, 54.4834689250921, 68.9199409791336, 92.6560964131308, None, None, None, None, None, None, 103.950630904115, None, None, None]"
CC(C)(C)C(=O)CCN,"[76.2423435000163, None, None, 78.8992166060142, None, 81.8240360550134, 75.667545256005, 86.6759356430339, 99.8222491930156, None, None, None, None, None, None, None, None, 90.0952321840331, None, 91.0641060800125, None, 99.6917273210241, None]"
C#C/C=C/C[C@H](O)C=C,"[None, 137.661041893005, None, 103.530199873999, None, None, None, None, 127.406289815036, 100.015521965027, 109.123187591039, 81.5234592440232, None, None, 104.947742705023, 106.16009009303, 109.510360644025, None]"
NC/C=C\[C@H](N)C(=O)O,"[72.8312045759965, 91.0766562600165, None, None, None, None, None, 113.127322519989, 98.1963733740185, None, 75.6750753640217, None, 105.010493605007, 105.270282330993, None, 100.041249833998, None, None]"
CO[C@H](C)CC(=O)C1CC1,"[85.1774441509649, None, None, None, 83.5252129539987, None, 94.676047883989, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCOC(=O)/C(C)=N/O,"[None, 118.238383324961, 77.3850373890205, None, None, 96.4832738039563, 100.280330763, None, 65.274113688993, None, None, None, None, None, None, None]"
C#CCOC(=O)C(C)=O,"[None, None, 79.82541989003, None, None, 80.0099075360279, None, None, 132.14774781905, 86.2071864200403, None, 93.393419488017, None, None]"
C=C(C1CC1)N(C)C,"[None, None, None, None, 92.2187226400223, 70.7409720970304, None, None, 110.471704432023, None, 97.8462233520108, None, None, None, None, 91.5849385500173, None, None, None, None, None]"
CCC[C@H](CNC)NC,"[87.6391619579919, 86.9357243689844, None, None, 83.157492679964, 81.8667066670127, None, 83.3840234289628, 99.9138655069983, None, None, 95.7421856750082, None, 96.0126420540031, None, None, 89.9772604920099, None, 92.3153590259923, 91.5554456270204, None, None, 93.4549153700045, 90.7214861660214, None, None]"
C=C[C@H](O)[C@@H](O)CCO,"[None, None, None, None, None, None, 89.7030390589889, 97.5971022789977, 110.009857808012, None, 107.260740878997, None, 107.090058431, None, 105.430297126017, 99.1445394730145, None, 92.7100621869945, None, 107.997436444992]"
CC/C=C/C(=O)CC,"[72.6479719479954, 99.328399610014, None, 96.8321688080028, None, 82.7973025139817, 84.1031487430377, 100.645541001006, None, None, 79.3598082120284, None, None, None, 88.791268482008, None, 100.408342599034, None, None]"
COC(=O)[C@](C)(O)OC,"[None, 102.23627631602, None, None, None, None, None, None, 98.7215984070479, None, None, 102.807309506041, None, None, 107.576377906021, 96.2203475330494, None, None]"
CCN1CC[C@H](O)[C@@H](O)C1,"[81.5742874729662, 83.2058108729491, None, None, None, None, None, None, None, None, 99.3522449519894, None, None, 90.7955322279415, None, 91.1601149569841, None, 99.2832189619854, None, None, 103.604873444989, None, 103.373322623967, 92.0743955699586, None]"
CC(C)CCC(=O)CC#N,"[87.4647144560043, None, 86.1118050520314, 82.5080208650343, 86.6012620720084, None, 75.5520836000469, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CCC(=O)CC1CC1,"[None, None, 76.1312744069757, None, None, 91.0208079590148, None, None, None, 89.0247018300251, None, 87.0078879040162, None, 104.636498241024, None, None, None, None]"
OCCN1CC(O)C1,"[97.0292066340047, 81.5153016270081, 83.6074166330052, None, None, 98.8226273560068, None, None, 105.115915117026, 92.5531849369982, None, 91.9570513870052, None, None, None, 96.3075712840075, 102.093204264025, None, None]"
COCC[C@H]1CNCCN1,"[84.9647186000026, 84.7701908099231, 86.5711416400132, None, None, None, None, None, None, None, 95.6662570860215, None, None, 93.0859400780443, None, 98.0143957640499, None, None, 91.326404842028, None, 94.0554414830577, 90.4786401830282, None, 91.4807720560306, None, 93.7586297260224]"
CCOC[C@H]1CNCCN1,"[87.6554771919864, 87.477892144971, 88.0539454069791, None, None, None, None, None, None, None, 101.207789065049, None, None, 93.7536096540351, None, 94.9126187770338, None, None, 97.2820927610083, None, 96.4726061510545, 93.0715073710451, None, 90.9831574190029, None, 96.4060901970084]"
C#CN1CCOC1=O,"[None, 122.200475150981, None, None, None, None, None, None, 121.272389340006, None, None, None, None]"
CC(C)(N)C(=O)NCCO,"[74.9659901940285, None, 83.0897217080281, 84.5687604210036, None, 99.602621043035, 102.705025539014, 82.2557622470292, 98.7341485870162, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC1CCC(C#N)CC1,"[83.5854538179893, 87.2300260899904, None, None, None, None, None, None, None, None, 91.8001741370089, None, None, 94.0328511590078, 90.5627263890299, None, None, None, None, 89.3623016720288, None, None, None, None]"
C1=CC=CC=C=CC=CC=1,"[None, None, None, None, None, None, None, None, None, None, 74.1401883500089, 104.429420271012, None, None, None, None, None, None]"
C[C@]1(O)CCNC[C@@]1(C)O,"[None, None, None, None, None, None, None, None, None, None, 100.105883261049, None, None, 105.728991410048, 98.4561621000403, None, 91.4757519840433, None, 97.1954965190486, 91.7945265560232, None, 101.576764357045, None, None, 106.182052908046]"
CC(C)N1NCC[C@@H]1C,"[80.7058150169831, None, None, None, None, None, None, None, None, None, None, None, 93.517038761026, None, None, None, 70.5269915279999, 90.3261554960208, None, 98.3375628990187, None, None, 100.047524924018, None, None]"
Cc1ccc([C@H](C)C=O)o1,"[112.546249186029, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1CNC(=O)C1,"[87.5550757519902, 86.9696098550415, None, None, None, None, None, None, None, 95.6311165820389, None, None, 94.0905819870404, None, None, 92.2582557070295, None, 108.645653242032, 95.4704742780521, None]"
C=C(C)NCC(=O)O,"[None, 101.876713659001, 99.044765541981, None, None, None, None, 114.203500455018, None, 90.8419678940026, None, None, None, 76.7951789290116, None, None]"
CC(C)NC(=O)CON,"[None, None, None, 102.146542528997, None, None, 54.2142675640227, 55.1586686090282, None, None, None, 93.210186860016, None, None, None, 111.357119631035, 88.4668463290424, None, 83.030108353036, None]"
NCC1(O)CCOCC1,"[92.0116446700457, 81.3502667600681, 100.453523247063, None, None, None, None, None, None, 98.9977023670285, None, 92.8644294010685, None, 106.138754787048, None, None, None, None, None, None, None, None]"
C/C=C/C=C/C=C/CC,"[102.506105186017, None, 117.332887838, None, 117.15718531798, None, 100.329276464984, 67.2093514450294, 78.5377714219994, None, None, 107.020404931998, None, 108.248440045001, 108.286718094011, None, 107.166614529021, 74.9904630450024, None, 100.407087581001, None, None]"
CC1(CC=O)CCCC1,"[82.9435121110049, 75.6575051119947, 82.8544058329445, None, None, None, None, None, None, 99.4846493510118, None, None, 88.4800240180091, None, 86.7656694300214, None, None, None, None, None, None, None, None]"
CC1(CCO)CCCC1,"[83.1148220680004, 81.9991110660351, 84.5141671379987, 93.7642773070081, None, None, None, None, None, 99.1803074860312, None, None, 96.7976558130186, None, 92.3423419130312, None, 102.203018339033, None, None, None, None, None, None, None, None]"
CC(/C=C/C=O)=C\C=O,"[None, None, None, 96.5033540919769, None, None, 95.9273008300045, None, 88.7875034280175, None, None, None, 110.902175606007, 89.9232947180035, None, 87.3887858670176]"
CC(C)(C)Cn1cncn1,"[87.082561475006, None, None, 82.0022486109915, 100.454778264988, None, None, None, None, None, 101.216574191027, None, None, None, None, None, None, None, None, 94.8373176970455, None, 116.581759565006, 116.424254806011]"
CN(C)N(O)N=O,"[63.2673399069945, None, 55.7027189120457, 45.9060484039894, 25.0401191359866, None, None, None, None, None, None, None, 77.0229646960072]"
CC[C@@H](C)CN1CCCC1,"[89.0014839970123, None, None, None, 77.8870445890015, None, None, None, None, None, 99.1884651030106, None, None, 97.0969776060119, None, None, 100.02242456401, None, None, 90.246461853008, None, 89.4997261430028, None, 95.7566183820074, None, None, None, None, None]"
C#Cc1cncc(N)c1,"[None, 139.006421188997, None, None, None, None, 107.074998215038, None, None, 131.95133750201, 108.268520333021, 105.708283613029, 93.9079768680377, None, 112.703753945024]"
C[C@H](C#N)/C=C/C(=O)O,"[None, None, None, None, None, 105.71204866702, None, 113.171875658983, 102.189213140996, None, None, None, 107.680544400008, 110.903430624003, 113.747928920991]"
CN/N=C/N(C)C(=O)NC,"[67.0229812720362, 62.8086308279755, None, 96.4544083900291, 66.0898753890379, 75.5715363790334, None, 95.7227328959859, None, 92.2915136840525, None, None, 77.9177925299239, 103.343202192043, 94.1621180130381, None, None, 102.249454004987, 92.4038377950543, None, None]"
C/N=C1\OC1(C)C,"[None, None, None, None, None, None, None, 90.1592381020142, None, None, None, None, None, None, None, None]"
CNc1ncc(C=O)cn1,"[93.6701509570318, 113.505082938034, None, None, None, 103.875957333018, None, None, None, None, 91.2291409470239, None, None, 105.230121755059, 104.751332387984, None, None]"
COC[C@](C)(O)C(=O)O,"[92.75649785302, 89.6697810820015, None, None, None, None, None, 111.07034801801, 96.5610849200095, None, None, 95.8796101460179, None, 102.592701428012, None, None, 105.730246428009, None]"
NCc1cnc(N)nc1,"[None, None, None, None, None, 112.961660144015, None, None, None, 99.7827161260084, None, 80.4466537999953, None, 104.714309357006, 105.641767659019, None, None]"
CNc1ccc(CN)cn1,"[79.9383715099588, 102.543128216959, None, None, None, None, None, None, None, None, None, None, None, 93.0225616689903, 111.941958018985, None, 79.7187433599783, None, 98.9989573849897, None, None]"
Cc1cnc(C#N)c(O)c1,"[105.128465296995, None, None, None, None, None, None, 116.975207708012, None, None, 89.6735461360277, None, None, 107.483506574006, 93.7768274870121, 115.429653041026]"
C=C(/C=C/C)/C=C/C,"[None, 109.644647570007, None, 101.44749750305, None, None, None, 112.897654226034, None, None, 105.996310244015, 82.5048833200422, None, None, None, None, None, None, None]"
C[C@]1(O)C=CCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.034596581022, None, None, None, 109.094949686004, 107.758355516025, 82.6328951560044, None, 99.0278227990238, None, None, None]"
C#CCNC(=O)[C@H](C)N,"[None, 115.176766913986, 87.1522149739372, 99.9282982139975, None, None, None, None, 131.897371728004, 80.1429394440131, None, 110.998811992012, None, 100.857011534007, None, None, 99.2863565070131, None]"
C=CC(=O)OC[C@H](N)CC,"[None, 104.092447937971, None, None, 96.2146999519923, None, None, None, 90.4905628539981, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cnc(C=O)c(C)c1,"[104.715564375003, None, None, None, 94.1991410439446, None, None, 105.39076405901, None, None, 89.1094155449895, None, None, 106.480119683007, 92.0480401919895, 90.0839370219903, None, None, 110.715177924015]"
O=CNN=O,"[None, 68.6739574510056, None, None, None, 84.1872349490394]"
CCc1nc(CO)c(C)o1,"[78.1129478290375, 110.644896916014, None, None, 106.832779741008, 84.6239812130068, None, 114.431286222014, None, None, 101.13437051202, None, None, 85.8175033310254, None, 82.0097787190438, None, 103.738532862044, 87.1572350460315, None, None]"
CCNC(=O)c1ncn[nH]1,"[82.8625634499596, 104.886874331963, None, None, 111.656441424028, None, None, None, None, None, None, None, None, None, None, 113.596699252016, 117.142125102018, 115.973075835009]"
C#CCO/C=C/CO,"[None, 120.22507681901, 52.1278001390114, 101.394159238006, None, 103.076510867003, 82.0085237010113, 132.032913672018, 86.146945556014, None, 109.174015820018, 113.545243514004, 83.1807105130124, None, None]"
CCn1ncnc1CN,"[85.1799541869943, 95.390780634968, None, None, None, None, 103.025055128991, 77.8450014860006, None, 101.065344522016, None, None, 91.4261787730258, None, 116.228471998006, 78.3438711410252, None, 99.6220738219859, None]"
CCn1ncnc1C=O,"[85.2201147629642, 104.215439701981, None, None, None, None, 104.04852230801, None, None, 101.704148684008, None, None, 90.5031130340021, None, 117.061176441044, 93.5258238870038]"
CCCc1oc(=O)oc1C,"[90.5520587359142, 74.1558760749693, 114.892505336991, None, None, None, None, None, 116.350836252983, None, 99.876214967022, None, None, 97.7828449430281, None, 84.541777534036, None, 86.8202627130262, None, None]"
C[C@H]1COCN1,"[None, None, None, None, None, None, 101.124957877008, None, None, None, 92.8644294009972, None, 92.8449766220106, None, 92.1578542670333]"
COC(=O)C12CC(N)(C1)C2,"[93.4756231670235, 100.159221525985, None, 101.551663997001, None, None, None, None, None, None, None, 98.0451437050436, None, None, 106.087299048964, None, None, None, None, None, None, None]"
OCCCCc1ccn[nH]1,"[96.5686150279905, 88.3112240970072, 91.4562992049854, 79.3880461169928, 113.231489014011, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCc1ccn[nH]1,"[83.1894956390616, 73.2164951020581, 103.365792516093, None, None, None, None, None, 92.5011016900941, None, None, 93.446130244098, 82.4678602891, None, 119.013984449108, 115.213162436109, 108.218947122111]"
C#C[C@H](O)CN,"[None, None, None, None, 91.861670019032, 131.181383959028, None, None, 93.2114418780128, None, 100.846343881034, None]"
C/C(=C\C(C)C)[C@H](C)O,"[99.2342732599662, None, 97.0637196289889, 72.5243526749865, None, None, None, None, 87.0957391640084, None, None, 106.324497451007, 83.4223014780088, None, None, None, None, None, None, None, 100.96870813601, None, None, 105.021788767014]"
CCNCc1nonc1C,"[83.3934360640104, 85.2546277579841, 74.6340379330105, None, None, None, None, None, 113.554028639981, None, 100.612283023983, None, None, 91.072891206026, None, 94.1081522390317, 77.0631252720485, None, 92.6529588680317, None, None]"
O[C@@H]1C=C[C@H](O)[C@@H](O)C1,"[None, None, None, None, None, None, None, None, None, None, None, 108.607375193022, 109.280064841036, None, None, None, None, 102.089439210034, None]"
COCC1(N)CCCC1,"[84.2455932859991, 87.7502310509968, 78.8527809399888, 86.658365391007, None, None, None, None, None, 95.3462274960091, None, None, 94.3522532400218, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCn1cccc1,"[None, 99.853624642972, 68.5515931960292, 82.5092758829955, None, None, None, None, None, 109.660962804037, None, 106.026430676011, 84.7934086430071, None, 91.906850667025, None, 117.799754534034, 117.413208990011, None, None]"
CNCc1cccnc1C,"[84.2775962450966, 72.1133342801324, None, None, None, None, None, None, 98.9782495880776, None, 91.5761534241465, None, None, 93.9995931821274, 78.2779826961202, None, 110.18305029211, 112.346073815142, 105.812450107123, 91.4180211561177, None, None]"
CNCc1ccn(C)c1,"[82.9968503760129, 72.3122546329513, 99.6678819790129, None, None, None, 81.8158784379983, None, None, 90.9235440640107, None, None, 94.2574993810113, 81.9005921529985, None, 117.276412028, None, 92.2908861750184, None, None, 117.89011583002]"
CCCC#CC#CC(=O)O,"[None, 75.1121997909804, 126.972681095989, None, 164.35903980698, None, 123.659433576007, None, None, None, None, None, None, None, None, None, None]"
C=CCN[C@H](C)C(=O)O,"[None, 94.8423377689615, 70.9618552649721, None, None, None, None, 110.305414546979, 110.740905792986, None, 108.660085948996, 79.9239388029953, None, None, None, 100.927292542008, None, None, None]"
C=C1CC[C@H](O)[C@H]1CC,"[None, None, None, None, None, None, None, None, None, 108.84018103204, None, 82.546298914009, None, 95.5131448900157, None, None, None, None, 95.134756963008, None, 99.2054078460391, None, None]"
C=C[C@](C)(CC)CO,"[None, None, None, None, 89.338456329982, None, 97.3517462600108, 109.428784474017, None, 106.145657386031, 100.604752916037, None, None, 97.1402757270453, None, 99.4714716620451, None, None, 93.9211545570401, None, 103.561575324027]"
Cc1cccn1CCCO,"[109.970952249968, None, None, None, None, None, 83.8672053589913, 88.1123037439388, 97.0254415799785, None, 86.1400429569958, None, None, 117.156557809017, 117.242526542014, 117.300884878974, 92.1842096450024, None, 99.8147190849989, None, 94.9502693170101, None, None]"
CCOC(=O)C(=N)C(C)=O,"[90.6003769290419, None, None, None, None, None, 79.8385975790324, 78.2070741790139, None, 101.608139807001, None, None, 95.951773681014, None, 91.6727898099025, 94.0705016989127, None, None]"
COC1=NNC(=O)C1,"[59.4753030199733, 108.062697381006, None, None, None, None, None, None, 98.7492088030138, None, None, 94.7387987840089, 81.4393730380215, None]"
CN(C=O)/C=C/C=O,"[None, None, None, 116.636980356974, None, 100.863286623955, None, None, None, None, 94.5474085389928, 110.771653734015, 112.681163621009, 88.6450588849848]"
C[C@@H]1CCC[C@H](NN)C1,"[None, None, None, None, None, None, 66.6533784710063, None, None, None, None, None, None, None, None, 97.3021730489933, None, 97.6190650940136, None, None, 77.7722104420061, 79.6064192490122, None, 97.6360078370065, None]"
CCC(=O)C(CO)CO,"[84.0441628969726, 85.6618810989903, None, 85.0626100039695, 80.8068439660133, None, None, None, 100.426540360024, None, None, 88.7611480499057, None, 90.4579323860091, None, None, None, None, None, None]"
CCNCc1cnc[nH]1,"[83.2315387419911, 85.2075645829602, 71.9363767419728, 104.391142222002, None, None, None, None, None, 100.507489020998, None, None, 91.0408882469998, None, None, 82.8224028740253, None, 115.524406900001, 115.139743883009, 95.1686424490294]"
CCNCc1cccn1C,"[82.4785279420374, 83.9142685340152, 69.7865309080502, None, None, None, None, None, 79.5675136910391, None, 100.380732202997, None, None, 90.4623249490337, None, 94.7783318510518, 81.0647501650399, None, 117.239388997022, 117.675507752027, 117.57949887502, 92.8976873780202, None, None]"
CCOCCN1C=NCC1,"[87.7872540819747, 86.2379343609983, 85.238940032988, None, 75.1059247010319, None, None, None, None, None, 101.372823932024, None, None, 93.8860140530218, None, 92.8004234830161, None, 88.3764850330208, None, 108.072737525016, 82.4415049110239, None, 87.3090922240405, None]"
C[C@]1(CO)C=CC(=O)O1,"[None, None, 97.9510173550316, None, None, None, None, None, None, 103.004974841041, None, None, 94.1953759900255, None, 104.087427866019, 114.645266791044, 118.321842022036]"
COC(=O)[C@H]1COC(=O)C1,"[None, 101.760624493973, None, None, None, None, None, None, None, None, 98.710303245112, None, None, None, 96.7957732858807, None, 95.1673874309969, None]"
C[C@@H]1OC(=O)[C@@H](N)[C@H]1C,"[None, None, None, None, None, None, None, None, None, 100.609145479062, None, None, None, None, 99.5423801790444, None, None, 100.194989538931, None, None]"
CCCc1[nH]ncc1C=O,"[91.8949279960194, 79.3529056130102, 112.957267580954, None, None, None, None, 109.738773919983, None, None, None, None, None, 99.2781988900694, None, 89.4752532920289, None, 109.695475799057, 115.311053840075, 89.9007043940249]"
CCO[C@@H]1C[C@H](O)CCO1,"[88.5678752779657, 87.3134847869581, None, None, None, None, None, None, None, None, None, None, None, 94.8021771929916, None, None, 101.155078309003, None, None, 107.432050835993, 99.8542521519704, None, 96.2241125870042, None]"
CN1CCn2cccc2C1,"[81.6483335349933, None, None, None, None, None, None, None, None, None, None, 92.2538631440406, None, None, 91.6727898100452, None, 91.7637786150295, None, 117.998047378033, 117.371165887046, 117.456507111045, 79.089979342032, None]"
CN(C)COCN(C)C,"[80.5972559600431, None, None, None, None, None, None, None, 92.8612918560408, None, None, None, None, None, 93.6701509569248, None, None, None, None, None, None, None, None, None]"
CCOC(=O)C1NCN1,"[89.8724664889892, None, 100.261505493012, None, 85.5219465919869, None, None, None, None, 101.562959159044, None, None, 96.2636456540471, None, 78.7931675850323, None, 94.1200749100016, None, None]"
C[C@@H]1OCCN[C@@H]1CO,"[None, None, None, None, None, None, None, 96.7380424580264, None, 101.273677510061, None, None, None, 94.985409821064, None, 93.9857879840196, None, 96.7851056330503, None, 93.190106572031, None, 109.70990850602]"
C[C@H](O)C(=O)NCCN,"[None, None, None, None, 100.093960590007, 100.670641360978, 76.1984178699845, 88.5741503680212, 101.200886465995, None, None, None, 103.074628340008, 107.775925768017, 90.0757794050109, None, 88.7925235000048, None, 97.0197939989928, None]"
CC[C@@H]1CNC[C@@H](CC)N1,"[88.5797979490069, None, None, None, None, None, None, None, None, None, 100.029327162992, None, None, 95.7045351349962, None, None, 90.0594641710521, None, 92.2388029280429, None, None, None, None, None, None, None, None, 92.6604889760484]"
N[C@H](CCO)C1CC1,"[None, None, 90.1077823640014, 97.8148479020187, None, None, None, None, 100.171144197026, None, None, 99.6534492720494, None, 91.5397579020244, None, 106.470079539032, 105.198118796033, None, None, None, None]"
CCO[C@H]1CC[C@@H](N)C1,"[86.8158701500373, 84.4281984049304, None, None, None, None, None, None, None, 101.214064155033, None, None, 93.1863415180048, None, None, 96.1958746820398, None, 95.7177128240343, None, None, None, None, 96.0640977920158, None]"
NCCC[C@@H]1CCOC1,"[86.1965187670316, 80.8313168170229, 87.8292971850112, None, None, None, None, None, None, 97.9133668150196, None, 90.1140574540213, None, 97.211811753043, None, 96.6332484550413, None, None, 96.7223547330304, None, 92.0223123230188, None, 92.0549427910434, None]"
NCC[C@@H]1CCOC1,"[86.6721705890078, 81.3471292150047, None, None, None, None, None, None, 98.3658008040187, None, 90.3129778070184, None, 98.1668804510216, None, None, 96.7060394990002, None, 91.8221369520248, None, 92.3705798179956, None]"
Cc1cnc(CCCN)o1,"[113.892883500018, None, None, None, 110.994419428988, 77.0204546599779, 82.3229057100023, 87.0091429220131, None, None, 87.3103472420373, None, None, 117.007838176036, 85.8382111279731, None, 97.0304616520015, None, 90.2194789660048, None, 98.14491763597, None]"
NCCCc1ccoc1,"[85.9775181260138, 80.720247724018, 77.5695250349827, 107.65544404, None, None, None, None, None, 97.2689150720059, None, 89.6020101100299, None, 96.9470029549982, None, 87.4490267310082, None, 117.427641697011, 117.550005952023, 117.364263288028]"
CC(=O)[C@](C)(N)CO,"[84.3290519830024, None, None, None, None, None, 98.8929083640077, 94.5856865880031, None, None, 100.894662074019, None, None, 100.993808496018, None, 92.7834807400232, None, 104.677286326028]"
O=NC1CCCC1,"[None, 37.1962234839714, None, None, None, None, None, 63.1631734130078, None, None, None, None, None, None, None, None]"
CN[C@]1(C)CCNC1,"[None, None, None, None, None, None, None, None, 90.5677464610172, None, None, 93.0313467950038, 99.5630879760278, None, None, 96.9840259860118, None, 88.8013086260183, None, 90.6091620550197, 88.068378114014, None]"
C[C@@H]1NCC[C@H]1N,"[None, None, None, None, None, None, None, 100.352494298032, None, None, None, 92.5412622660284, 88.7096923120356, None, 95.7628934720272, None, None, 99.5530478320175, None]"
C[C@]1(O)CN[C@H](CO)[C@@H]1O,"[None, None, None, None, None, None, 98.2955197960892, None, None, None, 100.349984262253, None, None, 106.318222361094, 90.8049448632388, None, 96.5717525730182, None, 91.3533877291382, None, 103.082158448132, None, 100.12408102211]"
CC(=O)[C@H](O)CCC(C)C,"[88.8715896339836, None, None, None, None, 89.1822065889841, 86.5981245269807, 87.4778921450067, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CN(CO)CCN1,"[None, None, None, 83.0275983170066, 92.4596860960203, None, None, None, None, 100.816850958037, None, None, None, 92.9824010930203, None, 93.4210298840187, None, None, 93.0445244840418, None, 91.6432968870483, None, 95.5338526870348]"
COC(=O)/C(C)=C(\C)O,"[88.7912684819724, 96.1086509310103, None, None, 103.850229463976, None, 98.0369860880285, None, 97.5983572970302, None, None, 88.1386591220149, None, None, 87.4791471630035, None, None, 80.1071714309964]"
CCc1cccc(N=O)n1,"[80.4190434039937, 99.4513913739888, None, None, None, None, 47.4892536109872, None, None, None, 100.417127724905, None, None, None, None, 112.241279812014, 110.488647175016, 114.133846956016]"
CCOC1=CC(=O)COC1,"[91.2724390680215, 69.9001100370131, 105.7647594231, None, None, None, None, None, None, None, 101.751211858996, None, None, 96.6257183470247, None, 112.653553225043, 84.7978012060317, None, 81.7995632040752, None]"
CN[C@@H]1CC[C@H]1N(C)C,"[81.4569432900128, None, None, None, None, None, 79.2292863400013, None, None, 91.3910382690431, None, None, 92.0787881330189, None, 98.8778481480101, None, 100.255230403028, None, None, 91.783231394016, None, None, None, None, None]"
CO[C@@H]1O[C@H](CO)C[C@H]1N,"[None, None, None, None, None, 99.4651965720609, None, None, None, None, 96.6282283830183, None, None, None, None, 93.7699248880295, None, 106.134989733057, 96.8842520551567, None, None, 102.928418743021, None]"
C=C(C(C)=O)[C@H](C)CO,"[None, 91.5504255549974, 85.6512134459815, None, None, None, None, 95.8093291379813, 108.506346243992, None, 94.6358873080191, None, None, None, 98.8941633820045, None, None, 91.8171168800018, None, 105.511245786991]"
C=C(CCO)C(C)=O,"[None, None, 75.8401102309974, 96.37722478301, 92.5249470319982, None, None, 108.798765438002, None, 87.7458384880079, None, 91.1519573400047, None, 107.599595739034, 95.1247168190333, None, None]"
CC(C)c1nccn1N,"[76.648969331917, None, 106.824622123993, None, None, None, None, 62.4854636930067, None, None, None, None, 87.6335143770062, None, None, None, 114.707390181994, 118.730350381003, 84.9415007670256, None]"
CO[C@H]1OC[C@@H]2O[C@@H]2[C@@H]1O,"[85.8457412360611, None, None, None, None, None, None, None, None, None, None, 96.012014545076, None, None, None, 93.0300917770426, None, None, None, None, 108.596707540049]"
C=C(OC)C(=O)NCCC,"[None, 102.779699110039, 64.4181914130138, 100.448503175004, None, None, 104.194731904998, 81.2737106619761, None, 111.919367695007, None, 97.8568910050195, None, None, 113.523908208022, 91.0703811700323, None, 97.7182115160129, None, 100.144788819022, None, None]"
CC(=O)/C=C/CCCC#N,"[None, None, 96.4468782820125, None, 100.938587704015, 74.0755549230651, 84.3259144380103, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H]1CCC(N)=N1,"[None, 100.219462389976, None, None, None, None, None, 110.375695555016, None, None, 98.3419554620076, None, None, None, 97.5399989599635, None, 91.3038145180137, None, 100.3060586319, None]"
CC(C)=NCC(=O)O,"[91.8472373119971, None, None, 70.991975697003, 82.7659270640252, None, None, 91.3527602199971, None, None, None, None, None, 82.1723035500259, None, None]"
CC(=O)/C=C(\C)C=C=O,"[None, None, 98.2170811709662, None, None, None, None, None, 94.8448478050265, None, None, 108.037597021034, 88.9983464520202, None, None, 99.2179580260074]"
C=C[C@]1(C)C=C(O)N1C,"[None, None, None, None, None, 117.75080883198, None, 65.2609359999549, None, 108.716561758996, None, 105.510618277993, 100.420892779002, None, None, 115.540722133995, 65.1122163670094, 91.0484183550164, None, None]"
C=C/C=C(/O)C=C,"[None, 116.503948449024, None, None, 113.832642635991, None, 110.441584000028, None, None, 103.124201551026, None, None, 109.521655806032, None]"
CCN(C)CCCC(C)=O,"[81.2699456080212, 78.0238415510128, 78.0389017670461, 79.7952994580347, 81.681591512052, 84.2179828899975, 85.862683979054, 85.6229755410172, None, 99.7067875370217, None, None, 90.5878267490379, None, 91.4519066420321, None, None, 92.0248223590481, None, 96.7543576920209, None, 91.2021580600563, None, 94.8461028230234, None, None]"
CC(=O)[C@H](C)CCN(C)C,"[None, None, None, None, None, 81.6790814760227, 81.2417077029498, 79.5675136909677, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCc1cncnc1C,"[89.0115241410226, 77.1265036809242, None, None, None, None, None, None, 99.2286256789805, None, 100.262760511045, None, None, 96.5008440560189, None, 87.8581625990097, None, 105.203766376983, 106.968949193914, 91.5403854110228, None, None]"
C=CCN1C=CN(C)[C@@H]1C,"[None, 89.9032144300185, 41.0748566130236, None, None, None, 55.114742979032, None, None, None, 109.016511061023, None, 105.597214520024, None, None, 100.380104693998, None, 90.1341377419706, None, None, None, 100.600360352977, None, None]"
CC1(N)CCOCC1,"[81.9633430530184, 86.7826121730143, None, None, None, None, None, None, 100.227620007027, None, None, 100.816850958001, None, None, None, None, None, None, None, None, None]"
CCc1cn(N)c(N)n1,"[None, None, None, None, 46.4030355320187, None, 112.288970496001, None, None, 100.63989342002, None, None, None, None, 111.165729386019, 80.6512217340139, None, 80.5025021010327, None]"
COCCNC1CCCC1,"[85.0168018470138, 86.9062314460232, 79.5650036550097, 84.4024705359954, 81.9972285390042, None, None, None, None, None, 95.4503939900315, None, None, 95.0676135000348, None, 90.6869731710016, None, None, 88.2133326930047, None, None, None, None, None, None, None, None]"
CCNCCC(C)(C)C,"[82.1616358970171, 82.4051093889731, 81.1507188980012, 79.9433915820175, 83.6626374250085, 85.6932565490181, None, None, 100.297273506029, None, None, 90.1774358630039, None, 92.9485156069989, 88.3269118220033, None, 97.6818159940335, None, 99.917003052026, None, None, None, None, None, None, None, None]"
C=CC(C)(C)N1C[C@@H]1C,"[None, 90.9511544600123, 68.3940884370345, None, 63.2221592590016, None, None, None, None, 108.827630852036, None, 104.256227787021, None, None, None, None, None, None, 103.575380522028, None, None, 98.3952937270156, None, None]"
CC(C)=CCN1C[C@@H]1C,"[97.2802102339774, None, None, 94.7400538020057, 64.2380963300048, None, None, None, None, 87.2733242110238, None, None, None, None, None, 107.620931045015, 79.3729859010308, None, 104.691719033027, None, None, 98.6375122010105, None, None]"
CN(CCC#N)CCCN,"[77.592115358997, 78.9117667860182, 74.2016842319963, None, None, 77.6711814930114, 80.5746656359932, 80.3531549589817, 86.9087414820169, 91.8365696589884, None, None, 88.6877294970197, None, 90.99445258101, None, 90.9317016809901, None, 96.5905778429707, None, 90.5426461010093, None, 97.8882664550116, None]"
C[C@H]1CN(C)[C@H](C)CN1C,"[None, None, None, 81.3728570840111, None, None, None, None, 81.3628169400364, None, 99.9621836999833, None, None, None, 91.6727898100095, None, 91.9733666210354, None, None, None, 99.924533160007, None, None, 91.7148329130104, None, 91.9689740580108, None, None]"
C[C@@H]1C[C@H](N(C)C)C=CO1,"[None, None, None, None, 79.7896518769776, None, None, None, None, None, 101.599982189986, None, None, None, 98.2509666569876, None, None, 90.1774358630396, None, None, None, None, None, 111.920622713039, 109.044121456989]"
CN(C)C1=CC=CC=CC1,"[64.5882463520125, None, None, None, None, None, None, None, None, None, 89.6660160280467, None, None, None, None, None, 106.576756069048, 105.698870978017, 107.783455876033, 105.942971979043, 107.719449958016, 75.1341626060319, None]"
CN1C=CN(CC(=O)O)C1,"[58.6595413199997, None, None, None, 49.9296361119967, 84.2920289519175, None, 111.61502582999, None, None, 91.3703304719884, None, None, 103.251585877989, 93.4097347220115, 73.2905411640139, None, 83.5214479000082, 79.1439451160027, None]"
C[C@@H]1C[C@H](C(N)=O)CCN1,"[None, None, None, None, 100.483016169988, None, None, None, None, None, 101.047146760991, None, None, None, 98.2704194360099, None, None, 112.988643031018, None, 98.0922068799961, None, 90.1799458990333, None, 94.9364641190092]"
CON=C1CCC(N)CC1,"[64.2205260780135, 52.4992854670009, None, None, None, None, 87.5632333690409, None, None, None, 96.0697453730372, None, None, None, None, None, None, 90.5056230700314, 99.4714716620451, None, None, None, None, None]"
CON1C=NC[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 97.01916649003, None, None, 103.549025144023, 83.5540783680328, None, None, 99.5800307190207, None, 91.8704551450098, None]"
CN(C)CCNC(=O)NN,"[77.4490433070372, None, None, None, None, 99.7519681850146, None, 78.5170636250516, 76.1620223480407, 91.7989191190478, None, None, None, None, None, 90.8545180740779, None, 88.400957884066, None, None, 88.0997535640418, 80.9950966660731, None]"
C[C@@H]1NCCN1CCN,"[None, None, None, None, None, None, None, 86.2950376800325, None, 100.965570591018, None, None, None, 90.021186122006, 91.780093849024, None, 90.4227918820265, None, 89.4150124280384, None, 87.7621537220381, None, 98.1957458650201, None]"
C[C@@H](C=O)CC#N,"[None, None, None, None, None, None, 102.144032493003, None, None, None, 89.3415938750097, 92.9089825400274, None]"
CC[C@H](O)c1cnc[nH]1,"[90.9994726529617, None, None, None, None, None, None, None, None, 99.8642922960164, None, None, 98.0181608180047, None, None, 104.135746059004, 115.599080471026, 115.218810017023, 93.3030581919955]"
COCN1CCC(O)CC1,"[83.9092484619922, 81.8347037080221, 83.078426546021, None, None, None, 96.765652854028, None, None, None, 95.0149027439896, None, None, 92.5136518700267, None, None, None, None, None, 92.6109157650308, 104.093075447041, None, None, None, None]"
C[C@H]1COC[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 99.0886911720128, None, None, None, 93.5013510360299, None, 91.7160879310072, None, None, 94.9207763940132, None, 93.8056929010106, None, 91.0139053600322, None]"
CCc1ccoc1C(=O)O,"[78.4386250000357, 108.250322571996, None, None, None, None, 113.610504449982, None, 108.460538087, None, 101.112407697004, None, None, None, None, 118.699602440045, 117.806657133017, 111.436185765049]"
CC(=O)C(=O)C(C)(C)N,"[None, None, 70.7284219170264, None, None, 57.0079376319963, None, 74.5581093440238, 93.4392276450441, None, None, None, None, None, None, None, None, 101.131232967028, None]"
C/C=C/[C@H](O)CC(C)=O,"[100.24330773213, None, None, None, None, 84.8574145610952, 85.3305563471134, None, 87.1440573571005, None, None, 106.409838675113, 108.557174473113, None, 106.158835075104, 91.4412389891304, None, 93.6011249671347, None, None]"
C[C@@H]1CC[C@@]1(N)C(=O)O,"[None, None, None, None, None, None, None, 109.749441572992, None, 98.4875375500324, None, None, None, 99.095593771031, None, 101.433064796015, None, 98.4712223160379, None, None]"
C/N=C(\N)CC(C)=O,"[None, None, 101.217201700025, None, None, 86.6602479179665, None, 87.152842483007, None, None, 103.777438420017, None, None, None, 94.6691452850064, None, None]"
C[C@@H]1CC(C)(C)CN1C,"[None, None, None, 85.3694619050152, None, None, None, 78.8916864980332, None, 100.051917487006, None, None, None, 96.455663408026, None, None, None, None, None, None, None, 89.7256293830032, None, 91.342092567024, None, None]"
C=CCC(C)(C)CNC,"[None, 98.3005398680052, 71.8108749420043, 85.8702140869993, None, 77.2695757330266, 82.3655763220016, 80.9587011439866, 109.439452127026, None, 104.809063216016, 84.0968736530179, None, None, None, None, None, None, None, 89.6980189870016, None, 91.4989698170203, 91.3734680170162, None, None]"
C#CCCN(O)C(N)=O,"[None, 126.379685090988, 75.6882530530241, 78.6557431139869, None, 77.7427175190092, 103.985143899028, None, 133.075833630025, 90.233911673004, None, 97.5525491400032, None, None, None, None]"
CN(CCCO)CC(=O)O,"[78.697158708132, 78.2177418321296, 82.8129902391561, 85.4516655841287, 95.4133709591606, 71.7418489520716, 84.1947650570917, None, 106.791991656039, 90.4980929620147, None, None, 93.47185811314, None, 93.5038610721306, None, 93.7071739881166, None, 102.919006108116, 88.9280654441263, None, None]"
C[C@]1(N)CCCC[C@H]1N,"[None, None, None, None, None, None, None, None, None, 100.065095176009, None, None, 98.7642690190115, None, 98.6469248360224, None, 96.4901764030102, None, 97.7979051590258, None, 97.1082727680191, None, None, 99.3716977310473, None]"
Cc1cnc(CCN)o1,"[113.941829202037, None, None, None, 110.928530984011, 69.9565858470132, 87.5820586390291, None, None, 87.4452616770177, None, None, 117.040468644025, 86.2919001350404, None, 91.3508776930375, None, 98.5496609410182, None]"
CNC(=O)n1nnnc1N,"[None, None, None, 90.8545180740423, None, None, None, None, 123.626175598984, None, None, None, None, None, None, None]"
C=C(CC(C)=O)C(=O)O,"[None, 98.1323674560374, 71.5504587070198, 85.9687330000003, None, 104.467070811024, None, None, 110.452251653037, None, 89.6446807220292, None, 95.1567197780239, None, None, 114.173380023023]"
Cc1ccnc(CO)c1O,"[104.478993482029, None, None, None, None, 96.6414060720207, 87.2375561980071, None, 113.681412967017, None, 91.2341610190112, None, None, 112.459025435035, 107.868797100032, 83.0552087130083, None, None, 85.1937593850307]"
C[C@@H]1N[C@@H](CN)[C@H](O)[C@@H]1O,"[None, None, None, None, 91.0283380669958, None, None, None, None, None, 100.638010893025, None, None, None, 95.2740639609059, None, 91.6301191980102, None, 100.378222166967, None, None, 100.262760511009, None, 105.072616995993]"
COC(=O)[C@@H]1C=C(C)CN1,"[None, None, None, None, None, None, 107.223717847984, None, None, None, 98.3946662180172, None, None, None, 115.000436885004, 88.2007825130364, None, None, 78.1003976490335, None, 95.6204489290302]"
CCCCN(C)C(=O)O,"[88.8665695619963, None, 82.1541057890005, None, None, 100.438463031029, None, 109.80654489199, 100.25836794802, None, None, 96.8547591320528, None, 96.9407278650141, None, 92.7859907760169, None, 92.3755998899829, None, None, 109.827880198008]"
Cc1nc(CO)oc1C,"[111.277425988022, None, None, None, None, None, None, 114.512862391986, None, 90.1272351430237, None, None, None, None, 105.970582375045, None, None, None]"
Cc1cnc(CO)n1C,"[112.069969855054, None, None, None, 106.058433635037, 83.9148960430136, None, None, None, 87.3266624760318, None, None, 115.80553093204, 80.7327979040219, None, 104.736272172022, 93.2453273640343, None, None]"
CC#C[C@@H]1COC(C)(C)O1,"[126.293716358027, None, None, None, None, None, 86.6859757870086, None, None, None, 90.3518833650272, None, None, None, 94.0635991000372, None, None, None, None, None, None, None]"
CO/C=C/CCC=O,"[63.3507986039978, 100.884621930009, None, None, 68.23030858802, 84.4934593409797, None, 97.710681408032, None, None, 108.355116575017, 112.045497004009, 84.4030980450295, None, 88.8766097060066, None, 89.0623523700013]"
C=C(OCC)C(=O)CC,"[None, 98.7956444690036, 67.632292510996, 89.7287669279953, 95.0663584820023, None, None, 83.8684603770238, 116.07159474801, None, 95.4202735580362, None, 101.603119735014, None, None, 88.7404402530293, None, 100.331158992015, None, None]"
COCC/C=C/CN(C)C,"[85.9191597889828, 86.1249827410338, 72.2902918179354, 100.917879906996, None, 92.0938483490165, 66.0697951010173, 80.4315935839977, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(O)cncc1O,"[106.480747191969, None, 112.580762181013, None, None, None, None, None, None, 92.7012770610167, None, None, 87.3511353270057, 106.051531036018, None, None]"
NCc1ccc(CN)[nH]1,"[73.8377290120235, 102.860647771013, None, None, None, None, None, None, None, 100.825636084015, None, 81.8246635640118, None, 117.338535419022, None, None, None, None, None, 91.1613699750166]"
COC/C(O)=C/C(C)=O,"[94.3359380059916, 74.3491488470164, 107.807928727007, 125.246403836996, None, 110.880840300025, 89.76704497697, None, 96.0069944730173, None, None, 81.9401252200057, None, 95.2684163800272, None, 94.5907066600261, None, None]"
C/N=C1\N(C)CCN1N,"[None, None, None, 78.1211054460169, None, None, None, None, None, 87.3461152550184, None, None, 92.176052028023, None, None, 92.4866689830235, None, 92.0461576650299, None, 80.839474434038, None]"
CCOCn1cccc1,"[90.3587859640098, 87.6542221739895, 82.5073933560002, 82.6586230250108, None, None, None, None, None, 101.446869994051, None, None, 98.2766945260297, None, None, None, 117.827992439034, 117.472194836041, None, None]"
Cn1nncc1C(=O)O,"[103.850229464012, None, None, None, None, None, None, None, None, 94.7287586400343, None, None, 118.285446500021, 114.906310535027]"
CO[C@@]1(C)C[C@@H](OO)OO1,"[None, None, None, None, None, None, 44.9039165310583, None, None, None, None, None, None, None, None, None, None, None, None, 86.8980738290438]"
CO[C@@]1(C)C[C@@](C)(O)OO1,"[86.6225973779546, None, None, None, None, None, None, None, None, None, 96.0101320180094, None, None, 101.334545882907, None, None, 103.820109032052, None, 102.170387871008, None, None, 108.054539763991]"
CO[C@@H]1C[C@@](C)(OO)OO1,"[None, None, None, None, None, None, 45.8332573599235, None, None, None, None, None, None, None, None, None, None, None, None, 82.1089251410075]"
CC(C)[C@H](CN)CO,"[84.9942115229995, None, None, None, 88.1242264150157, None, 96.7261197869852, None, None, None, 93.7705523969923, None, None, None, None, 90.28411239302, None, 98.9261663409951, None, 90.4780126739941, None, 105.018651222022]"
C/N=c1\n(C)ccn1N,"[None, None, None, None, None, None, None, None, None, 85.3211437120301, None, None, 91.2140807310262, None, None, 107.184184781048, 108.098465394023, None, None]"
CCCc1nccn1N,"[None, 77.2061973240083, 109.068594307999, None, None, None, None, 62.5494696110235, None, 100.35751437002, None, None, 97.3009180310321, None, 86.9884351250297, None, 114.753198339021, 118.725330309016, 85.0770427110401, None]"
CC[C@H]1OCC[C@H](O)[C@@H]1O,"[88.6607466100165, None, None, None, None, None, None, None, None, None, 100.142278783028, None, None, 95.8664324569085, None, None, 94.3660584379869, None, 98.1976283920153, None, None, 102.294634653016, None, 101.061579468025]"
COCC1=C(C)CC=C1C,"[85.2841206810166, 70.4761632990212, 101.975232571966, None, 106.708532959001, None, None, None, 108.271030369051, None, 95.9756190230252, None, None, None, None, 81.7857580060387, None, None, 79.4231866210468, None, 114.750688303028, 87.2406937429992, None, None]"
CNc1nccn(C)c1=N,"[71.4676275190149, 106.899295695018, None, None, None, None, 73.0219673120142, None, None, None, 89.7877527740604, None, None, 86.1243552320354, 110.024918024081, 113.486257668081, None, None, None, 97.5531766490729]"
C[C@H]1CCN[C@@H](C(=O)O)O1,"[None, None, None, None, None, None, None, None, None, None, 106.50082747999, None, None, None, 99.8504870980156, None, 90.6248497799801, None, 98.0583213939747, None, None]"
C[C@H]1CCO[C@@H](C(=O)O)O1,"[None, None, None, None, None, None, None, 111.58678792499, None, None, 101.893028892924, None, None, None, 100.499331404018, None, 96.2962761220717, None, None, None]"
CCOC(=O)N(C)C(N)=O,"[None, 94.2901298490003, None, None, 103.021290075, 101.239792024004, None, 105.021788767014, None, 101.611277352136, None, None, 96.6351309820009, None, 96.2887460140194, None, None, None, None]"
CCC[C@@H]1C[C@@H](O)[C@@H](O)O1,"[89.04478211801, 88.7605205409786, None, None, None, None, None, None, None, None, None, None, None, 97.1114103130468, None, 98.8765931300489, None, None, 97.4628153530157, None, None, 104.852988846013, None, 105.127210279034]"
CNCC(=O)c1ccc[nH]1,"[None, 77.6793391099908, 79.1131971750447, None, 109.79085716703, None, None, None, None, None, 91.2316509830175, None, None, 95.5457753580403, 71.9012362380259, None, 117.133967485039, 117.968554455036, 117.788459372027, 99.9565361190332]"
C=C(O)CCC(C)C,"[None, 110.948611271996, None, 78.4449000899842, 87.543780589983, 88.149954284022, None, 112.767132354006, None, 84.2838713350095, 87.3768631960121, None, 98.73038353299, None, 95.6687671220152, None, None, None, None, None, None]"
CC(=O)COCC(N)=O,"[87.5243278110321, None, 80.2797364059887, 78.8960790609865, None, 85.7158468730324, 104.180299197999, None, 95.0989889500269, None, None, 84.8825149210318, None, 89.5762822410236, None, 115.572097584023, None]"
CN[C@H](C#N)CCCCO,"[85.1172032869743, None, None, None, None, 89.3974421760114, 88.7222424920039, 85.6286231220029, 94.8536329310044, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC(=O)C[C@H](O)C=C,"[None, 113.712788417009, None, None, None, None, None, None, 131.299983160014, 89.5524368990124, None, None, 105.602234592011, 107.839304177035, 107.651051477011, None]"
C[C@@]1(N)CCNC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 100.397674946025, None, None, 101.219084226985, None, 99.2399208409877, None, 89.9829080730314, None, 97.3260183910401, 91.6627496660349, None, None, 104.506603878031]"
CN(C)/N=C/N(C)C(N)=O,"[65.5928882610086, None, None, None, 96.8955472170211, 68.2378386960366, 77.5833302329836, 102.027315819048, None, 90.8281626959305, None, None, None, None, None, 99.822876702014, 95.1987628810247, None, None, 108.810688109044, None]"
CC(C)[C@@H]1C[C@]1(N)CO,"[85.2094471100268, None, None, None, None, None, None, 93.0169140880046, None, None, None, None, 93.9217820660385, None, None, None, None, 106.877960389036, None, 96.80330339404, None, 89.8542687280351, None, 103.35637988101]"
CC(=O)CC(=O)C(N)=O,"[86.8855236489685, None, 75.2791171850226, 83.1700428600037, None, 81.293790949961, 101.306935487012, None, 95.5482853939983, None, None, 90.5966118750514, None, 123.615507946011, None]"
CCNCCCCC#N,"[82.8964489360167, 85.1636389529998, 83.7511161940348, 82.7709471360482, 91.4362189170717, 84.7708183190285, None, None, 100.411480144026, None, None, 90.7572541790382, None, 94.4219067390243, 89.0366245010306, None, 98.9424815750252, None, 97.6002398240611, None, 93.0413869390498, None]"
CCCN1CCC=C(C)C1,"[88.9594408940471, 79.9044860240087, 80.4529288900151, None, None, None, None, 102.790366763012, None, None, 100.576515011037, None, None, 96.8365613710274, None, 91.8880253970368, None, 91.5868210770482, None, 84.6917521850498, None, 108.810688109044, 88.2346679990222, None, None, 78.3514012490419, None]"
CC1(C)C[C@@H]1CN,"[95.1466796339779, None, None, None, None, 83.9180335880057, None, None, None, None, None, None, None, 107.493546718016, None, None, 88.9845412540194, None, 99.4909244410317, None]"
CCNC(=O)CCCN,"[80.8564171770309, 97.7840999609893, 97.9773727330363, None, 88.7416952710262, 86.4155194080137, 82.4477800010081, 87.7565061410167, 98.580408882012, None, None, 90.6304973610015, None, 107.338551995015, 91.9194008470289, None, 95.5633456100317, None, 90.6832081170467, None, 98.3607807320314, None]"
CC(C)Cn1cccn1,"[89.0121516500211, None, 82.4377398569978, 100.297273505993, None, None, None, None, None, None, None, None, 95.9994643650006, None, None, None, 92.8493691849995, None, 117.961651856018, 119.054145025006, 115.35497947]"
CCCN(C)CCCC#N,"[88.9324580070083, 79.9716294869819, 79.5919865419773, 79.2888996949578, 80.718365196987, 84.1056587789957, 84.3930579009121, None, None, 100.775435363999, None, None, 96.7261197869852, None, 90.9216615370154, None, 90.4968379440179, None, None, 92.0938483490165, None, 98.469339789007, None, 92.6353886160047, None]"
Cc1ccc(O)c(C#N)n1,"[104.851106318982, None, None, None, None, None, None, None, None, None, 90.9411143160377, None, None, 111.861009358047, 115.316073911991, None]"
C[C@@H]1CN(CCO)C1=O,"[None, None, None, 100.589065191006, None, 99.6710195239693, None, None, None, 100.212559790993, None, None, None, 97.3925343450148, None, 90.9229165550123, None, 93.9230370839997, None, 106.668372382995]"
C[C@@H]1CC(=O)N1CCO,"[None, None, None, None, None, 101.049029287986, 82.4189145870096, 99.3823653839847, None, 100.119060950015, None, None, None, 100.164869107007, None, 90.7679218320112, None, 93.7787100140074, None, 106.724220683997]"
NCC1(CO)OCCO1,"[90.4648349850274, 82.6479553720021, 84.9810338340328, 97.0154014360039, None, None, None, None, None, 101.262382348018, None, 91.227885929027, None, 92.7935208840335, None, 104.877461697022, None, None, None, None]"
CN(C)[C@H]1COC[C@@H]1N,"[77.3856648979832, None, None, None, None, None, None, None, None, 90.8187500610256, None, None, None, None, None, None, 89.7488472160159, None, 90.0243236669981, None, None, 96.4198953950093, None]"
C[C@@]1(N)CCONC1=O,"[None, None, None, None, None, None, None, None, None, 101.611277351993, None, None, 99.8850000929998, None, 98.2779495439909, None, 94.4520271710196, None, 90.4974654530163]"
C[C@]1(CO)COC=N1,"[None, None, None, None, None, None, None, None, 102.396291111009, None, None, 94.9496418080116, None, None, 95.875217583029, None, 111.54662734902]"
C[C@]1(CCCC#N)CO1,"[None, None, 88.9908163440393, 83.2641692100157, None, None, None, None, None, 98.5728787739953, None, None, 96.8829970370171, None, 98.0445161960095, None, 91.9564238780068, None, 103.102866245008, None]"
C=C(C)C(O)(CO)CO,"[None, 99.911982980003, None, 90.49997548901, None, None, None, None, 109.708653488024, None, 87.3574104170255, None, None, 109.393016461036, None, None, None, None, None, None]"
COCC[C@](C)(O)C#N,"[89.3930496130581, 87.9899394890693, 91.6338842520364, None, None, None, None, None, 96.7643978360312, None, None, 94.7049132980588, None, 100.12972860306, None, 102.845587555051, None, None, 109.960912106064]"
CC(C)C1=NNC(N)=NC1,"[73.6419462039827, None, None, None, None, None, 104.939585088008, None, None, None, None, None, None, 82.8305604910047, None, None, None, 89.3955596490161, 96.7499651289963, None, None, None]"
COC(=O)C1(N)[C@H](C)[C@H]1C,"[None, 98.9669544259991, None, 94.8115898279678, 95.3801129819949, None, None, None, None, None, 98.2114335900161, None, None, 94.1345076170008, None, None, None, None, None, None, None, None, None]"
Cn1cnc(N)c1CN,"[None, None, None, None, 108.906696986015, None, 96.1293587280294, None, None, 93.1292381990063, None, None, 115.090170672027, 85.5652447130202, None, 82.8694660490135, None, 99.856134679037, None]"
Cc1coc(CCCO)c1,"[110.012995353004, None, None, None, 108.525799022978, 73.9205601999927, 86.1638882988999, 94.5574486830031, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CC(N)=O)C(=N)N,"[83.6915028390069, None, 81.8365862349817, 105.65933791101, None, 94.9433667179918, None, 97.0310891609999, 90.8105924440105, None, None, 90.168023227992, None, 115.11087846901, None, 100.185576904026, 103.631228822994, None]"
CN(C)c1cc(N)[nH]n1,"[None, None, None, None, None, 110.402050933021, None, None, None, None, None, None, None, None, None, 127.476570823036, 82.5990096700186, None, 80.6687919860409]"
CNC[C@H](COC)OC,"[86.5403936990551, 84.3265419470087, None, None, 84.9164004070533, 84.2016676560387, None, 84.1433093190433, 91.5410129200569, None, None, 95.9304383750679, 90.2000261870539, None, None, 93.0187966150355, None, 95.2194706780438, None, None, 94.7381712750462, None, None]"
CN1CC/C(=C/N=O)N1,"[60.1743480459919, None, None, None, None, 63.6250200370189, None, None, None, 95.0883212970539, None, None, 91.8177443890359, None, 86.2310317620158, None, None, 70.6098227160405]"
C/C(O)=C\CN(C)C,"[101.640770275026, 109.463297469001, None, 92.6278585080237, 64.8147771009756, 80.9223056219715, None, 89.4495254230226, None, None, 81.1011456870194, 105.840688012016, 79.6177144110193, None, 91.5190501050053, None, None, None, None, None]"
C[C@@H]1CC(=O)N2CC=C[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 100.260877984014, None, None, None, 94.9314440470219, None, 80.7271503230362, None, 113.76863671801, 114.149534681012, None]"
C=CC[C@@H]1CN[C@H](C)C1,"[None, 99.6434091280034, None, None, None, None, None, None, None, 109.458904906012, None, 105.087677212026, 84.0485554600329, None, None, 88.6400388130331, None, 90.9498994420155, None, 100.028072145031, None, None, 96.5598299020127, None]"
CCN1CN2CCN(C1)C2,"[81.0164319720192, 81.5071440099931, None, None, None, None, None, None, None, None, None, 99.5869333180033, None, None, 90.2809748480279, None, 91.8792402710233, None, 97.2337745680233, None, None, None, None, None, 100.203147156017, None]"
CCOC(=O)C/C(N)=N/C,"[90.6135546180086, 94.2267514399819, 102.024178274021, None, None, 87.2501063780111, None, None, None, 101.580529411035, None, None, 96.3753422560147, None, None, None, 103.831404194024, None, 87.3128572779953, None, None]"
CO[C@H]1OCC[C@@H](O)[C@H]1N,"[84.4388660580462, None, None, None, None, None, None, None, None, None, 96.4977065109912, None, None, None, 95.1328744360127, None, 98.9437365930221, None, None, 110.528807751022, None, 105.433434670974, None]"
CC(C)[C@@H]1CN=C(N)C1,"[None, None, None, None, None, None, 108.921129693014, None, None, None, None, None, 95.8645499299846, None, None, None, None, 86.968354837009, None, 97.6491855260089, None, 90.700150860004, None]"
CNNC1=NCCN1N,"[71.6251322780453, 61.8711323819883, 93.4467577529894, None, None, None, None, 61.8811725260343, None, 95.4754943500394, None, None, 82.9686124710129, 85.7585174850317, 87.4458891860518, None, 91.7004002060468, None, 80.0105350450263, None]"
CC(C)c1nncn1N,"[77.3982150780229, None, 109.263122097936, None, None, None, None, None, None, None, None, None, 88.0332376099957, None, None, None, 116.89112150201, 87.0593436419933, None]"
CCN1CCN=C1NN,"[80.8821450460016, 75.3343379769902, None, None, None, None, 91.1632525020119, 62.2539128720206, None, 99.6026210429993, None, None, 89.4168949549979, None, 90.1598656110126, None, 86.4481498760026, None, 75.2446041900028, 85.4014648640414, None]"
C[C@H](O)C1=NCCCN1,"[None, None, None, None, None, None, None, None, None, 101.446869994016, None, None, None, None, 84.2794787720205, None, 98.6324921290231, None, 89.3296712040398, None, 94.934581592014]"
C=C=CC[C@H](N)C(N)=O,"[None, None, None, None, None, None, 104.271288003019, None, 89.8523862010042, None, None, 86.765041921023, None, None, 100.461053355008, None, None, None]"
CCO[C@H](O)CN(C)C,"[87.8399648379843, None, None, None, None, 82.7332965960363, 81.7832479700094, None, 101.145038165029, None, None, 94.0579515190157, None, None, None, 94.3516257310233, None, 91.9639539860235, None, None, None, None, None]"
C[C@@H]1CC[C@@H](C)[C@@H](N)C1,"[None, None, None, None, None, None, None, None, None, 100.280330763, None, None, None, 97.3931618540132, None, 97.0260690890126, None, None, 99.4281735410117, None, None, None, 98.3614082409942, None, 98.4630646990229, None]"
C[C@H](ON)c1cccnc1,"[None, None, 56.8598455080135, None, None, None, None, None, None, None, 101.316975630987, None, None, None, 82.2137191440283, None, 109.025296187001, 111.475091322987, 106.094201648018, 104.649048421028]"
C[C@@H]1C=C(C(=O)O)[C@@H](N)C1,"[None, None, None, 111.094820869055, None, 111.272405915999, None, None, None, None, 100.930430087036, None, None, None, 112.671750986033, 112.487890848998, None, 100.913487344043, None, 97.4025744890251, None]"
CN(C)C1(C(N)=O)CNC1,"[82.1992864370291, None, 78.9393771819842, 83.217733544026, 102.44586432199, None, None, None, None, None, 92.9955787819871, None, None, None, None, None, None, None, None, None, 94.8837533630353, None, None]"
CC[C@H](N)CC(C)C,"[89.6710360999983, None, None, None, 85.9812831800043, 86.7888872629984, None, 99.103123879012, None, None, 98.085931790012, None, None, 98.8615329140156, None, 97.3931618540132, None, 94.4099840680187, None, None, None, None, None, None]"
Cc1cn(N)cn1,"[108.119800700004, None, None, None, None, None, None, 90.7434489810373, None, None, 118.973196364032, 85.2226247990292, None, 115.721444726038]"
C/C=C(\O)N1CCCC1,"[None, None, 106.989029482006, 94.5518011020173, None, None, None, None, None, 81.2567679190188, None, None, 109.70990850602, None, 87.5927262920021, None, 96.2498404560106, None, None, None, None, None]"
CC1(C)COCN1O,"[None, None, None, None, None, None, 59.4564777499852, None, None, None, None, None, None, None, 94.4903052199943, None, 91.9344610630266, None, None]"
CN(C)[C@@H]1COCC[C@H]1O,"[78.542791493951, None, None, None, None, None, None, None, None, None, 90.6970133150119, None, None, None, None, None, None, 93.77368994202, None, 94.7300136580311, None, 99.8768424759847, None, None, 102.075634011998]"
Nc1ccc(OO)cc1,"[105.160468256021, None, None, None, 83.403476207985, 16.7770806239819, None, None, None, 89.6145602899983, None, 111.67401167602, 112.965425198005, None, None, None]"
Cc1ccc(OO)cc1,"[103.367047533983, None, None, None, 83.983922032982, 23.6031235259763, None, None, None, 89.3252786410152, None, None, 110.821854453995, 113.067081656034, None, None, None]"
COC(=O)[C@@](C)(N)CON,"[None, 101.221594262907, None, None, None, None, None, 59.295207936893, 58.1261586699196, 98.2980298317975, None, None, 103.730375244922, None, None, 101.860398424935, None, 97.9328195937921, None, 85.0193118829361, None]"
CONC[C@@H]1CCNC1,"[None, 54.0166022290223, None, None, None, None, None, None, None, 95.6800622840223, None, None, 79.3491405590197, 94.0221835060347, None, None, 96.087943134027, None, 89.2863730830421, None, 91.4901846910425, 89.009014105029, None]"
COC[C@@H]1CCC(N)=N1,"[85.1642664619982, 86.9225466800177, None, None, None, None, 109.062319218015, None, None, 95.1611123410484, None, None, 94.9320715560203, None, None, 96.7706729260154, None, 90.4303219900075, None, 98.8565128420283, None]"
Cc1cccc2c1CNC2,"[103.166872162989, None, None, None, None, None, None, None, None, None, None, 89.8373259850065, None, None, 111.173259494, 110.991909392994, 111.261110753992, 77.7709554240092, None, 90.5156632140061, 78.1223604640138, None]"
COCC(=O)CC#N,"[86.5046256860027, 77.7684453880156, 82.6341501740012, None, 75.2596644060004, None, None, 97.2733076350304, None, None, 81.5761699999971, None, 90.3826313059139, None]"
CN(C)[C@H](O)C(CO)CO,"[80.228280667976, None, None, None, None, 84.7626607020134, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)/N=C(\N)N(C)C,"[62.8199259900183, None, 63.2008239529841, None, 104.571237305011, 96.6878417379748, 69.9208178339965, None, 94.2054161340358, None, None, None, None, None, 84.6045284340203, None, 89.9603177490171, None, None, None, None, None]"
Cc1cc(=N)n(C)n1C,"[108.789352802955, None, None, None, None, 58.3746522339699, None, 53.8647450510134, None, 90.5633538979927, None, None, 118.136099358006, 97.6717758499875, None, None, None, 89.7256293830032, None, None]"
CC(=O)CCNC(C)C,"[85.4196626249954, None, 83.5986315069917, 74.9032392940086, 82.680585839991, 82.8067151489579, 81.9652255800136, None, 95.0481607210126, None, None, 90.6593627750356, None, 88.7567554870238, None, 93.9839054570243, 89.8511311830074, None, None, None, None, None, None]"
CCCc1cnc(N)n1C,"[88.3062040249843, 72.3229222859957, None, None, None, None, 111.475091323023, None, 63.7668370710175, None, 100.119688459049, None, None, 95.9153781590346, None, 83.679580168037, None, 115.416475352023, 80.5941184150154, None, 92.4709812580275, None, None]"
CC[C@H](C)[C@H](N)C(C)=O,"[88.2616508860254, None, None, None, None, None, 84.586958182029, None, 99.3547549880188, None, None, 96.2366627670082, None, None, 99.8994328000347, None, None, None, 99.9803814610087, None, 94.7331512030232, None, None]"
C[C@H](O)[C@@H]1CNN=C1N,"[None, None, None, None, None, None, None, 110.356870285028, None, 100.129101094026, None, None, None, None, None, 87.0518135340123, None, 81.6991617640433, 75.4993728440373, None]"
CC(C)(CN)CCCO,"[83.4561869640303, None, 81.3634444489992, 89.8812516150027, 87.2777167740127, 90.1950061149952, 88.0407677180124, 97.9955704940617, None, None, None, None, None, None, 90.5545687720148, None, 100.279075745039, None, 93.9851604750212, None, 94.7381712750105, None, 90.474875129002, None, 104.416870091008]"
CCN(C)CC(=O)O,"[83.9236811690271, 78.993970464989, 78.8207779809982, 74.7720899130186, 86.3421008550207, None, 109.700495871009, 99.7739310000305, None, None, 92.548792374045, None, 93.7228617130414, None, None, 87.6310043410125, None, None]"
CC[C@H](NN)C(C)(C)C,"[87.0775414029831, None, None, 66.4776759510219, None, 82.3542811599944, None, None, 99.7231027710162, None, None, 98.6099018050088, None, None, 76.6339091160264, 78.7341817390385, None, 99.5260649450143, None, None, None, None, None, None, None, None]"
CCN1CC2=C(CNC2)C1,"[80.4937169749835, None, None, None, None, None, None, None, None, None, None, 100.046897415019, None, None, 89.3077083890239, None, 78.6199751010058, None, 77.5506997649946, None, 90.9279366270353, None, None, None, None]"
COc1ccc(NN)nc1,"[60.1034395289926, 101.24481209592, None, None, None, 84.8768673400104, 59.6284152160148, None, None, None, 96.1833245020358, None, None, 110.266508989006, None, 71.5956393550484, 78.1098102840098, None, 107.240033082014]"
CN(CC#N)C1CC=CC1,"[83.0094005560169, 73.2917961820107, None, None, 80.2646761899911, None, None, None, None, None, 93.6877212090231, None, None, 81.7292821960029, None, 90.1052723280434, None, None, None, None, None, None]"
CN(CCN)C1CC=CC1,"[78.0909850140216, 79.7526288459998, 74.3089882710108, 87.0907190920211, 75.1592629660042, None, None, None, None, None, 93.6356379620119, None, None, 91.8259020060153, None, 88.4524136220431, None, 100.461680864042, None, 90.553313754018, None, None, None, None, None, None]"
CC(=O)N[C@H](N)C(C)C,"[89.3083358980223, None, 98.4034513439594, None, None, None, 88.4800240179734, None, 97.3467261880234, None, None, 106.687197653019, None, 99.3202419929989, None, 95.6405292170151, None, None, None, None, None, None]"
C=CCNCCCN(C)C,"[None, 92.0235673409086, 69.3416270269607, 84.4752615799899, 80.3493899049912, 80.0902286880035, 79.3472580320245, 78.8628210839634, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn(CCN)cc1C,"[108.889754242987, None, None, None, 74.5555993080302, 87.3454877460556, None, None, None, None, 89.148321103034, None, None, 117.601461690036, 91.5341103210386, None, 90.885266015036, None, 98.3206201560258, None, None, None, None, None]"
CC1(C)[C@@H](N)[C@@H]1N,"[97.9692151159856, None, None, None, None, None, None, 98.4172565420315, None, None, None, None, None, None, 93.6852111730294, None, None, None, None]"
C[C@]1(C(=O)O)N=C[C@@H]1O,"[None, None, None, 111.559177528989, None, None, None, None, None, 101.236026970013, None, None, 112.135858299995, 104.69234654199, None, None]"
CN(C)C(=O)n1cccc1,"[None, None, 91.5240701769926, None, 81.5184391720002, None, None, None, None, None, 92.6736666650508, None, None, None, None, None, 116.608742452009, 117.366145815023, None, None]"
Cc1cccc(N2CC2)c1,"[102.410723818008, None, None, None, None, 94.7174634780271, None, None, None, None, None, 89.9245497360003, None, None, 111.75872539102, None, 112.317835909999, 103.235898152993, None, None, None, None]"
CC(C)[C@@H]1C[C@@H]1C(=O)O,"[86.1764384790109, None, None, None, None, None, None, 109.076751924978, None, None, None, None, 93.9757478400093, None, None, None, None, 106.058433635001, None, None, 110.498059809992]"
CC(C)NCc1ccoc1,"[81.6690413319767, None, 83.1217246670187, 73.0018870239579, 100.300411050985, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCNCC1CCC1,"[89.2945306999858, 80.4159058590016, 82.9441396200033, None, 81.7663052270165, None, None, None, None, 100.115295896025, None, None, 97.2093017170137, None, 90.2979175910208, None, 93.1681437570151, 90.1498254670023, None, 97.1898489380272, None, None, 98.4574171180015, None, None, None]"
C[C@H]1C[C@@H](N)[C@H](O)C(=O)O1,"[None, None, None, None, None, None, None, None, None, None, 102.024805782876, None, None, None, 99.4068382349943, None, None, 105.599724555982, None, None, 109.563071399963]"
COC(=O)[C@H](C)NO,"[None, 101.236654479047, None, None, None, None, 65.0262476340481, 98.527698126038, None, None, None, None, None, None, None, None]"
CCc1nn(C)c(=N)n1C,"[75.8614455369792, 110.45036912597, None, None, 70.0770675750301, None, None, None, 64.2581766180254, None, 99.9119829800387, None, None, 84.2412007230102, None, 91.8535124020526, None, None, 101.889263839005, 93.2377972560176, None, None]"
CN[C@@H]1NCCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 90.2282640920183, None, None, None, None, 93.4825257660061, 89.1326333780022, None, 96.773182962009, None, 98.4072163980212, None, None, 101.677165797005, None]"
CN1CNC(=O)C12CNC2,"[76.0045175890103, None, None, None, None, None, None, None, None, None, None, 89.556829462037, None, None, 86.6376575940236, None, 107.613400937034, None, None, 92.6554689040254, None, None]"
CN(C)c1n[nH]ccc1=O,"[77.9855635019668, None, 99.1131640229867, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 110.897783043018, 115.507464157008]"
CC(C)N1C[C@@H]1C(=O)O,"[87.1177019790243, None, 85.1510887729958, None, None, None, None, 112.317208401001, None, None, None, None, 93.3187459170272, None, None, None, 105.375076334014, None, None, None]"
Cc1ccn2[nH]nnc12,"[110.790479003967, None, None, None, None, None, None, None, None, None, 88.21521522, None, None, 116.905554209009, 119.028417156, 62.5394294670131]"
CN(C)C1CNCCNC1,"[77.1440739330225, None, 76.8905602970205, None, None, None, None, None, None, None, 91.9595614230345, None, None, None, None, None, 86.6746806250371, None, None, None, None, None, None, None, None, None, None]"
CCNCC(=O)NC(C)C,"[83.6381645739632, 82.0405266599662, 81.5253417710185, 81.9275750400017, None, 99.7733034909608, 99.0604532670127, 82.7276490149792, None, 100.476741080004, None, None, 91.2931468650049, None, 92.3172415530232, 84.3403471450095, None, 107.892642442043, 92.3354393140486, None, None, None, None, None, None]"
CC[C@@H]1CO[C@H](C)CN1,"[88.5277147019957, None, None, None, None, None, None, None, None, 98.3519956060179, None, None, 96.2385452940391, None, None, 94.6678902670096, None, None, 100.456660792019, None, None, 91.6972626610191, None, 93.4273049740385]"
CN(C)CCCC(=N)N,"[81.6288807560068, None, 83.3746107940222, 83.4022211900595, 86.9922001789845, 98.7354036050487, None, 104.72121195606, 92.1095360740483, None, None, None, None, None, 92.5287120860244, None, 97.1735337040327, None, 94.1909834270366, None, 95.0845562430277, 106.228488574035, None]"
Cc1oc(=N)n(C)c1C,"[None, None, None, None, None, None, None, None, None, 82.7860073520102, None, None, None, 91.2410636180294, None, None, 83.8446150350127, None, None]"
CC(C)(C)CNO,"[85.8513888170112, None, None, 80.4064932239897, 70.3393663370099, 62.3097611730223, 99.8134640670021, None, None, None, None, None, None, None, None, None, None, None, 70.3939596200147]"
Cn1cnnc1CCN,"[87.4546743120296, None, None, None, None, None, 72.0135603490277, 86.4167744260462, None, 94.2600094170406, None, None, 116.976462726044, 87.9190309720343, None, 90.3054476990374, None, 96.4186403770481, None]"
C[C@](N)(CCN)C(=O)O,"[None, None, None, 85.5056313580281, None, None, None, 114.051015768011, 101.202141484027, None, None, 102.592073919014, None, 97.7621371460447, None, 90.5796691320228, None, 101.682185869028, None, None]"
CNNCCCN(C)C,"[61.8711323820596, 60.358208183027, 61.7977138289953, 76.901855458992, 78.8389757420236, 78.9067467139952, 78.2340570659814, None, 88.0740256950354, None, None, 72.7527659510518, 73.6733216540462, 87.2055532390166, None, 95.2200981870422, None, 90.6668928830523, None, 91.6621221570364, None, None, None, None, None]"
CC[C@@H]1CN=C(N)[C@@H]1C,"[None, None, None, None, None, 108.804413019024, None, None, None, 99.1357543470366, None, None, 96.5140217450213, None, None, 87.5808036210322, None, 97.411987124037, None, None, 99.7174551900304, None, None]"
CCCCC[C@@H](C)N=C=O,"[None, 87.5845686749871, 86.9545496389726, None, None, None, None, None, None, 100.147926364014, None, None, 97.1270980380072, None, 95.543265322011, None, 95.6367641630246, None, 98.2704194360099, None, None, 101.749956841, None, None]"
CCCC[C@@H](C)N=C=O,"[89.3196310599938, 86.7160962189682, None, None, None, None, None, None, None, None, None, 95.6656295770231, None, 95.682572320016, None, 98.2597517830011, None, None, 101.791999944001, None, None]"
CC1(ON)CCCCC1,"[87.7376808709928, 59.0661671520075, 58.3765347610365, None, None, None, None, None, None, 100.951137884019, None, None, 81.8403512890436, None, None, None, None, None, 97.4182622140212, None, None, None, None, None]"
CN1CC2=C(C1)CN(C)C2,"[77.3511519029634, None, None, None, None, None, None, None, None, None, None, 89.7344145090167, None, None, 77.5224618600302, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)CCNCCO,"[85.7974230430048, None, None, 83.9418789299812, 81.0521999850003, 81.6263707200131, 85.530104209002, 81.2448452480133, 97.7721772900194, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCc1cc(N)on1,"[89.5536919170449, None, None, None, None, 114.561180585007, None, None, None, 100.262133002011, None, None, 97.0398742870491, None, 89.6402881590046, None, 120.211899130008, 88.1047736360291, None]"
N[C@H]1CCC[C@@H](O)[C@H]1N,"[None, None, None, None, None, None, None, None, None, 99.8617822600227, None, None, 97.5268212710324, None, 95.6361366540262, None, 97.3799841650108, None, None, None, None, 99.6220738220216, None]"
CC(=O)[C@@H]1O[C@H]1C(=O)O,"[None, None, None, None, None, None, None, None, None, 94.2913848670328, None, None, None, None, 115.332389146022]"
CCCOc1cccnn1,"[90.4033391029686, None, 77.7828780949435, 107.041112728946, None, None, None, None, None, None, 100.228247515989, None, None, 98.0896968439668, None, 96.2956486129663, None, 112.536209041983, 111.106743539989, 108.555291945975]"
CN1CCC(=NN)CC1,"[81.8503914330182, None, None, None, None, 65.0777033720252, None, None, None, 92.0831806960078, None, None, 90.9047187940225, None, 82.5946171070297, None, 87.2883844270214, None, None, None, None, None]"
CC(=N)N(C)CCC#N,"[90.9498994420511, None, 95.4284311750156, 84.9471483480113, None, None, None, None, 95.7710510890423, None, None, 97.1591009970334, 91.3050695360462, None, None, None, None, 93.4134997760377, None]"
C[C@@H]1C[C@H](NN)CCO1,"[None, None, None, None, None, None, None, None, None, 101.439339885999, None, None, None, 99.1338718200057, None, None, 77.8613167199951, 79.3849085720007, None, 98.9864072050213, None, 94.6063943850222, None]"
CCN(CC)C[C@H](C)ON,"[81.2410801940228, 77.1334062799781, None, None, 77.6009004849749, None, None, None, 54.1973248209941, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC(C)(C)N(C)C,"[81.4738860330057, 81.1017731960178, 72.0267380379944, 80.8658298119001, None, 73.7530152970233, 75.8294425779886, None, 91.4067259940392, None, None, 92.0932208400181, 85.464843273024, None, None, None, None, None, None, None, 89.5292190660354, None, None, None, None, None]"
COC[C@H](C)NC(N)=O,"[None, 87.2883844270214, None, None, None, 98.6971255560383, 99.7927562700187, None, 95.4121159410211, None, None, 95.434078756037, None, None, 101.106760116018, None, None, 103.811951415037, 109.265004625038, None]"
C#CCN(C)CCCCN,"[None, 114.950236165023, 69.2481281859471, 82.6234825210282, 81.9909534489843, 81.6910041470283, 87.6372794309966, 81.3565418500166, 87.2325361260198, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1ccnc1C(=O)O,"[89.2091894759873, 91.9978394720092, None, None, None, None, 115.489893904981, None, 115.07260042, None, 101.791999944001, None, None, 92.5996206030237, None, 119.045987407991, 116.320088312025, 115.575862638013]"
CCOCCCNC(N)=O,"[87.2319086170213, 84.9396182399947, 85.3738544680041, 86.7982998980103, 84.4275708960033, None, 97.1885939199946, 98.0564388670507, None, 101.214691664031, None, None, 93.5615919000205, None, 92.343596931028, None, 98.2308863690383, None, 89.5674971150101, None, 102.991169643005, 107.422010692018, None]"
CCc1cc(C)[nH]c(=O)n1,"[81.7255171419768, 95.3920356530005, None, None, 105.174273453986, None, None, None, None, None, 100.182439359034, None, None, 86.9620797470249, None, 115.60159050702, 90.8946786500479, None, None, None]"
C=C(O)/C=C(/C)OC,"[None, 102.713183155993, None, None, 100.854501498013, 97.0536794850142, None, 113.891628482021, None, 87.348625291012, 111.410457896007, 83.9970997220201, None, None, 96.5416321410229, None, None]"
COC(=O)C[C@H](C)CN,"[94.8348076610162, 101.252969713006, None, 95.4027033060092, None, None, None, 88.631253686984, 98.1944908469876, None, None, 93.9701002589879, None, None, 100.719587062997, None, None, 90.7691768500081, None, 99.4206434329951, None]"
CCn1c(C)cccc1=N,"[82.9403745660485, None, None, 106.207153268018, None, None, None, None, None, None, 100.560827286041, None, None, 97.2205968790209, None, 86.2925276440389, None, None, 114.416226006016, 109.781444532018, 112.656063261037, 97.7370367860368]"
C1=CCN(C2=CCCC2)C1,"[None, None, None, 99.2185855350415, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1O[C@H](CN)[C@@H](O)[C@@H]1O,"[None, None, None, None, 94.7293861490327, None, None, None, None, None, None, None, None, None, None, 93.1304932170031, None, 101.345841045021, None, None, 108.585412378006, None, 108.678911218913]"
CCN(CC)C(=O)CON,"[81.2981835130213, None, None, None, 90.6129271090458, None, None, 49.5776035630651, 53.3552077430514, 100.46858346306, None, None, 90.6700304280444, None, None, None, None, None, None, 86.1871061320553, None, 80.4359861470579, None]"
C[C@H](O)CN1C=CN(C)C1,"[None, None, None, 57.5908934930226, None, None, None, 55.1611786450218, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1(CCO)CC1,"[96.5253169070285, 91.653337031023, None, 96.6351309820009, None, None, None, 96.4594284620165, None, 98.4549070820078, None, 91.9808967290164, None, 103.594833301015, None, None, None, None]"
N#CCC1(N)CCCC1,"[None, None, 75.3192777609569, 85.6656461529451, None, None, None, None, None, 92.4414883349949, None, 100.077645356013, None, None, None, None, None, None, None, None, None]"
CC(=O)N(O)CCCCN,"[87.120212015018, None, 84.511029592971, 72.9102707099752, 76.2009279059781, 84.4470236749186, 93.8703263279901, 83.7046805280093, 91.5359928479982, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(N)(CC)C(C)=O,"[None, 65.0538580299784, 77.6435710970098, None, None, 75.8915659690101, 82.7025486549712, None, None, None, None, None, None, 99.1144190410192, None, None, None, None, None, None, 94.5047379270292, None, None]"
Cn1ncc(CN)c1N,"[None, None, None, None, 101.524053600999, None, None, 111.025794879015, None, 92.9309453550076, None, None, 114.426266149991, 83.154982644006, None, 97.3015455399948, None, 83.0972518160091, None]"
CC[C@H](COC)NC,"[88.5979957099966, None, None, 86.0590942959862, 84.0391428250209, None, 84.5141671379631, 99.4269185230149, None, None, 97.9547824089864, None, None, 94.1363901439961, None, 95.4422363730164, None, None, 94.917011339987, 91.3910382690075, None, None]"
CCC(=O)[C@H](N)C(C)=O,"[81.9526754000097, 83.978901960959, None, None, None, None, 85.1968969299515, None, 99.0165276370166, None, None, 86.686603296007, None, None, 98.9449916110189, None, 92.5544399549951, None, None]"
Cc1cn(C)/c(=N\N)n1C,"[98.1819406670549, None, None, 43.2761581849947, None, None, 65.0544855390124, None, 55.5922773280035, None, 83.0652488570186, None, None, 102.81797715905, 91.584938550053, None, None, 73.5798228130326, None, 91.334562459043, None, None]"
C/C(=N\N(C)C)N(C)C,"[94.6082769119818, None, 57.2608237590355, 62.8387512600065, None, 86.9357243690201, 68.7530235849843, None, 89.8931742860082, None, None, 93.4429926989989, None, None, None, None, None, 88.8929249400011, None, None, None, None, None]"
CNC(=O)CON,"[None, 101.73175908001, None, None, 54.3121589679895, 55.2170269459878, 93.1844589910096, None, None, None, None, None, 83.1405499370068, None]"
Nc1ccncc1CCO,"[110.622306592, None, None, None, None, None, 106.436194052903, 77.9874460289977, 96.6319934370088, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@@H](C)NC(C)C,"[None, 100.106510770011, None, None, None, None, 84.3591724150334, 82.6247375389893, None, 98.2917547419917, None, None, None, 101.263637366015, None, None, 96.9564155900458, 90.5369985199879, None, None, None, None, None, None]"
CC[C@](O)(CO)C(C)=O,"[92.2626482700184, None, None, None, 98.7084207180098, None, 89.4137574100059, None, 100.479251116033, None, None, 98.9914272770087, None, 105.81684267004, 94.2474592370367, None, 106.857880101016, 96.369694675029, None, None]"
CCOC(=O)/N=C/C(C)=O,"[None, None, None, None, 81.3753671199334, None, None, 77.3649571009998, None, 101.635750203003, None, None, 96.0898256610935, None, None, 93.9004467599854, None, None]"
CN1C=C(O)N(C)CC1,"[57.8469171650182, None, None, 103.968201155892, None, 50.1913073650138, None, None, None, 89.529219065964, None, None, 94.5649787909841, 55.3092707690046, 88.9795211819964, None, None, 90.4629524580321, None, 88.709692312, None]"
CO[C@@H]1CNC[C@H](O)[C@@H]1O,"[82.4935881581064, None, None, None, None, None, None, None, None, None, 95.3048119021493, None, None, None, 91.6401593421276, None, 95.5056147821417, 92.2996713011746, None, None, 104.572492323079, None, 104.207909594143]"
CNC(=O)C(C)(C)CN,"[95.9586762799966, 96.8083234659917, None, 84.7959186790008, 80.5715280909654, None, 72.026110528996, 86.020188737906, 92.4703537489934, None, None, 105.497440588991, None, None, None, None, None, None, 88.0213149389901, None, 95.8193692820273, None]"
CC(C)=C(O)OC(C)C,"[101.402944363984, None, None, 110.361262848017, 102.246316459995, 45.0338108940157, 87.8864005040097, None, 86.3734763050128, None, None, None, None, None, 62.9441727720257, 93.5000960180331, None, None, None, None, None, None]"
CC(C)[C@@H]1C=CCN1,"[None, None, None, None, None, None, None, None, None, None, None, 94.7174634779914, None, None, None, None, 112.758974736991, 113.291729878002, 74.7087115040003, None, 90.1881035160127]"
C=CCC(CN)CC=C,"[None, None, 74.032256801996, 80.8011963850276, 87.3505078180073, None, None, None, None, None, None, None, None, 95.8030540480328, 90.6210847260252, None, 98.2829696160139, None, None, None, None, None, None]"
CN(C)C(=O)CC#CCO,"[91.4330813720083, None, 93.577907134015, None, None, 121.202108331969, None, 120.184916243041, 82.4201696050064, 91.9520313150179, None, None, None, None, None, 86.4607000560066, None, 82.2005414550259, None, 103.89164505805]"
CC[C@]1(C)O[C@@H]1C(=O)O,"[88.3984478480367, None, None, None, None, None, None, 110.635484281002, None, 100.456660792019, None, None, 97.0348542150261, None, 100.018659510019, None, None, None, 113.725966106011]"
CCN1C=NC(=O)NC1,"[82.8895463369628, 82.7527493749872, None, None, None, None, None, None, None, 100.420892778967, None, None, 91.3358174770042, None, 102.214313500969, 104.579394922026, 83.4141438609938, None]"
C=CCn1cnnc1C,"[None, 94.3108376460193, 73.0426751089976, None, None, None, None, None, None, 109.849843013024, None, 106.988401973043, 81.214724816018, None, 116.852215944037, 91.6420418690158, None, None]"
C[C@H](CCC(=O)O)N(C)C,"[None, None, 86.6853482780102, 96.7280023140518, None, 112.220572015031, None, 79.6992905810274, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)[C@H](N)C(=N)N,"[None, None, None, None, None, None, None, None, 104.961547903024, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)/C=C/CCCO,"[None, None, 96.904959852033, None, 99.2317632240083, 72.269584021059, 86.7832396820484, 95.3386973880281, 94.2901298490716, None, None, None, 105.033711438056, 79.7934169310394, None, 97.9001891260172, None, 93.3551414390424, None, 103.51011958605]"
CC(C)[C@](N)(O)C(=O)O,"[None, None, None, None, None, None, None, 114.305156913011, None, None, None, 94.8467303320218, None, None, None, 102.516145330027, None, 109.669120421016, None]"
Cc1ccc(CC(N)=O)o1,"[112.492283411987, None, None, None, None, 72.4616017749666, None, None, None, None, 86.1996563120236, None, None, 118.292349099039, 118.402163174012, 80.9191680770151, None, 114.179655113007, None]"
Cc1cc(=O)nc(N)n1C,"[102.843077518986, None, None, None, None, None, 103.914862890991, None, None, None, 89.5913424570212, None, None, 114.242406013027, None, None, 92.5657351170022, None, None]"
CC(=O)COC(=O)[C@H](C)N,"[88.6149384529895, None, 82.5318662070098, None, 100.689466630966, None, None, None, None, 95.3669352929925, None, None, 88.5816804760021, None, None, 102.262631693989, None, None, 102.302792269888, None]"
C#CCn1cncc1C,"[None, 115.096445761975, None, None, None, None, None, 112.806037911979, None, 131.847171008024, 81.5585997480058, None, 115.140998901005, 115.491148923013, 87.9805268540218, None, None]"
N[C@@H]1C[C@@H]1CCO,"[None, None, None, None, 85.3776195220302, 96.4343281020085, None, 93.3890269250281, None, None, 105.896536313017, None, None, 96.2686657260344, None, 91.0553209540347, None, 104.72309448302]"
CC(C)N1NCCC1=O,"[None, None, 66.9144222149893, None, None, None, None, None, None, None, None, None, 92.1986423520016, None, None, None, None, 92.8995699050155, None, 94.9866648390252, None]"
CCCc1nncn1N,"[88.7027897129817, 78.4216822569714, 111.55792251092, None, None, None, None, 68.5666534119912, None, 98.8772206390117, None, None, 95.8137217010059, None, 87.6893626780078, None, 116.863511106008, 87.2450863059881, None]"
CN1CCC[C@H](ON)C1,"[None, None, None, None, None, None, 55.2421273059958, None, None, 91.7650336329906, None, None, 91.1005016019919, None, 98.5848014450009, None, 99.0240577449976, None, None, 81.9369876750136, None, 91.5209326320006, None]"
C[C@@H]1OC[C@H](O)[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 114.669112132984, None, 102.339815301009, None, None, None, 92.1622468300222, None, None, 107.843069231025, None, 112.455887890007]"
COCCN(C)C1CNC1,"[84.2744586999976, 84.0629881670321, 77.3749972450102, 79.0692715450129, 79.0102856990192, 82.3411034710277, None, None, None, None, 95.3656802750313, None, None, 92.5876979320538, None, 89.650328303015, None, 92.1672669020452, None, None, 92.9202777020345, None, None, 93.3840068530408, None, None]"
CCCC[C@H](O)N(C)C,"[88.4787690000479, 86.3784963770002, 88.3206367320192, None, None, None, 80.712717616037, None, 99.6327414750303, None, None, 96.3050612480138, None, 96.0358598870158, None, 97.292760414017, None, None, 102.653569801037, 90.8620481820233, None, None, None, None, None]"
COC[C@@H]1CNC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 95.1341294540096, None, None, 92.9460055710052, None, None, 89.1941292600253, None, 91.5127750150211, 87.1791978610118, None, None, 97.7320167140138, None]"
COCc1ccc(N)nc1,"[84.2550059210467, 73.0878557570262, 99.9973242040372, None, None, None, 107.283331203047, None, None, None, 95.3964282159894, None, None, 82.7245114700228, None, 110.744670847047, 112.049889567034, 95.8507447320194, None, 105.508735751033]"
CC(C)=C(C)C(N)=O,"[None, None, None, 96.1155535299929, 92.997461309018, 95.8017990300003, None, 86.0189337200162, None, None, None, None, None, 85.4805309980201, None, None, 111.107998558022, None]"
COC[C@H](O)C(C)C,"[84.5091470659757, 86.8855236490041, None, None, None, 88.2516107420151, None, 95.6568444510096, None, None, 94.7576240539971, None, None, 105.165488328008, 96.5880678070127, None, None, None, None, None, None]"
CCNCCC1CC1,"[82.2469771210513, 83.2334212690577, 82.670545696052, None, 96.6759190670763, None, None, None, 100.349356753076, None, None, 90.2383042360643, None, 92.8399565500946, 89.3773618880621, None, 95.72336040502, None, 104.367924389096, None, None, None, None]"
CC(C)C(=O)ON,"[81.6520985890195, None, None, None, 70.474280772026, 62.99500100104, None, None, None, 87.8186295320382, None, None, None, 88.441118460036, None]"
CC(=O)C[C@H](O)CCC#N,"[87.5908437650069, None, 86.7669244480182, None, None, None, 85.3820120850192, None, None, None, None, None, None, None, None, None, None, None, 91.9338335540282, None]"
CCCN1CN(N)C=N1,"[88.9908163440036, 81.4500406909946, 66.4318677939949, None, None, 39.6516662010142, None, None, None, None, None, None, 96.7989108310154, None, 91.7782113220287, None, 81.5473045859987, None, 79.0811942160185, None, 115.291601061018]"
C=C1CN(CC)C(=O)O1,"[None, None, None, 93.0043639080006, None, None, None, None, None, 113.645644954036, None, 78.2064466700155, None, None, None, 100.51878418304, None, None]"
C=C1OC(=O)N(CC)[C@@H]1C,"[None, None, None, None, None, None, 84.1257390669807, None, None, None, 113.209526198995, None, 93.1047653480324, None, 100.394537401033, None, None, None, 100.884621930009, None, None]"
C[C@@H](O)[C@@H]1OC(=O)C[C@H]1N,"[None, None, None, None, None, None, None, None, None, None, 101.43494732301, None, None, None, 105.966817320983, None, 95.5922110239945, None, None, 102.365543170015, None]"
COC(=O)C1=C(C)CNC1,"[92.5738927339816, None, None, 110.185560328032, None, 107.241288099975, None, None, None, None, 97.0248140710158, None, None, 85.4679808180161, None, None, 68.7260406980168, None, 89.5449067910314, 75.3280628870417, None]"
COC1(C=O)CCCCC1,"[82.941629583974, 72.1359246040041, 77.977405885023, None, None, None, None, None, None, None, 94.9025786329878, None, None, 86.9250567160113, None, None, None, None, 96.7512201470288, None, None, None, None, None]"
C[C@H](N)CC1CC1,"[None, None, None, 97.3247633730076, None, None, None, 100.582790101022, None, None, None, 99.4206434330308, None, 95.9153781590346, None, 104.310821070026, None, None, None, None]"
CCC(CC)[C@H](N)CN,"[None, 83.2365588140141, None, None, None, None, None, 87.1710402440324, None, None, None, None, None, 93.918017012048, None, None, None, None, None, None, 98.3808610200164, None, 90.1215875620379, None, 97.9428597380165, None]"
CNC(=O)c1n[nH][nH]c1=O,"[99.5674805390167, None, None, None, None, None, None, None, None, None, None, None, None, 107.810438762965, None, 73.5609975429731]"
CN(C)c1cc(=O)cn[nH]1,"[74.9283396539809, None, 98.0344760519992, None, None, None, None, None, None, None, 90.1222150710363, None, None, None, None, None, 113.705885818026, 108.898539369036, 95.0651034640055]"
C=C[C@H](CCC=O)OC,"[None, None, None, 84.2637910469888, 85.096495489991, None, None, 88.5885830750204, 109.709280997022, None, 107.342317049006, None, 98.6845753759986, None, 89.2769604480302, None, None, 95.327402226021, None, None]"
C=C[C@@H](C)C[C@H](C)C(C)=O,"[None, None, None, None, None, None, None, 84.6333938480187, None, 109.19346859904, None, 105.801154945009, None, None, None, None, 97.9077192340695, None, None, 99.8787250030156, None, None, 94.3911587980662, None, None]"
CCc1nonc1N,"[None, None, None, None, None, None, 113.865900613014, None, 99.3447148440084, None, None, None, None, 93.7711799060264, None]"
Cc1ncc(O)cc1O,"[100.084547955031, None, None, None, 113.173130677016, None, None, None, None, 90.545783646037, None, None, 106.089809085029, 86.1883611500165, 113.543988496043, 85.8036981330246]"
CC(=O)NNCCN(C)C,"[90.6235947620189, None, 81.2272749959863, 78.4241922929651, 66.9395225749616, 76.2097130320273, 78.2146042868879, 81.2197448880053, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CC(N)=N[C@@H]1C,"[None, None, None, None, 108.142391024019, None, None, None, None, 99.0315878530143, None, None, 96.8378163890242, None, None, 90.8488704930209, None, 97.698131228028, None, None, 100.22636498903, None, None]"
CCCN1N=CCC1=O,"[91.3734680170518, 82.6517204259926, 92.0361175210196, None, None, None, None, None, None, 99.8373094090132, None, None, 98.0928343890302, None, 92.26202076102, None, 110.692587600036, 75.9442767250197, None]"
CCOC(=O)[C@H](N)CCO,"[90.4817777279846, None, 105.046261618024, None, None, None, None, 90.2314016369747, 98.3683108400481, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C[C@H](N)CC(=O)O,"[81.3628169400008, None, 80.700167436033, None, None, None, 95.2684163799915, None, 111.556039983996, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(O)C[C@@H]1C=CC=N1,"[None, None, None, None, None, None, None, None, None, 113.282317243025, None, None, 87.8838904680161, None, None, 115.462911018013, 115.809923495029, 108.724719376011]"
CC(C)N1C=NC(=O)NC1,"[81.5843276169766, None, 80.8482595600158, None, None, None, None, None, None, None, None, None, None, 89.952160132002, None, None, None, 100.178046795973, 104.640263295015, None, None]"
CC(C)(O)CCCC(=O)O,"[81.9576954719613, None, 96.106140894981, 83.704680527938, 88.5258321750005, 84.0529480229861, 95.0883212969825, None, 111.197732345009, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)c1nnc(=O)[nH]n1,"[77.0957557400375, None, 106.128087134004, None, None, None, None, None, None, None, 90.8432229120351, None, None, None, None, None, 88.6808268980372]"
CN(C)Cc1cc[nH]c1,"[80.7020499630282, None, 69.3824151120004, 99.4815118060554, None, None, None, None, None, 91.4901846910425, None, None, None, None, None, 85.1278709400187, None, 117.572596276037, 117.857485362031, 95.5746407720388, 117.678645297019]"
C#C[C@H](CCC)CC(=C)C,"[None, None, None, 88.9926988709988, 89.1859716430102, None, 98.3601532229973, None, 98.6808103220082, 131.436152613027, None, 98.0024730930086, None, 96.1983847180335, None, 100.139141238036, None, None, 87.3994535199194, None, 110.45476168903, None, 88.36267983502, None, None]"
CN1CNCCCC1=O,"[93.3557689480051, None, None, None, None, None, None, None, None, 93.5797896610102, None, None, 90.4403621340178, None, 97.3893968000227, 91.9005755770051, None, 97.4615603350189, None, 94.6283572000381, None]"
COC1(OC)CCCNC1,"[None, 91.476379493006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.812337866025, None, 98.1995109190105, None, 91.3383275129622, None, 98.0420061600158, 91.3803706160344, None]"
C[C@H](CN)c1ncc[nH]1,"[None, None, 90.38074877899, None, None, None, None, None, None, 100.127218566995, None, None, None, 92.4327032090171, None, 98.9694644619928, None, 115.461656000016, 118.686424751007, 96.739924984986]"
CC/C(=C/O)C(C)=O,"[77.8638267559531, 103.207660247958, None, 118.027540300994, None, None, None, 99.1163015680144, None, None, 86.088587218983, None, None, 88.8954349759947, 94.4934427649863, None, None]"
CN1C[C@@H]2C[C@H]1CN2C,"[76.6106912830137, None, None, None, None, None, None, None, None, None, 90.3638060360328, None, None, 91.5077549430338, None, None, 104.702386686036, None, None, None, None, None, None, None]"
N=C(N)CCCC(=N)N,"[None, 100.026817127034, 98.9926822950055, 87.3730981420216, None, None, None, None, 95.41650850401, 103.055175561022, None, 93.0809200060213, None, 97.7891200330123, None, None, None, None, None, None]"
CCC[C@@H]1C[C@@]1(N)C(=O)O,"[88.4586887120273, 84.6296287939926, None, None, None, None, None, None, 110.235761048013, None, 100.149181382011, None, None, 96.0258197430055, None, 94.6396523620096, None, None, 107.826126488068, None, 95.226373277062, None, None]"
CNc1cccc(CN)c1,"[76.4983671720833, 101.676538288007, None, None, None, None, None, None, None, None, 90.763529269058, None, None, 90.2910149920382, 111.806416075042, 110.346830141053, 111.24416801107, 79.1583778230376, None, 99.029705326019, None, 110.028055569073]"
Nc1cnc(N)cn1,"[105.964307285025, None, None, None, None, None, None, None, 88.8960624850288, None, None, None, None, None]"
C[C@@]1(N)C[C@@]1(C)N,"[None, None, None, None, None, None, None, 98.8590228780219, None, None, 94.3572733120091, None, 108.778057641019, None, None, None, None, None, None]"
COC(C)(C)C(=N)N,"[82.9259418590136, 78.0501969290176, None, None, 89.4840384180068, None, 102.585171320031, None, None, None, None, None, None, None, None, None, 92.6366436340016, 100.219462390011, None]"
C[C@@H]1NC[C@@]1(C)N,"[None, None, None, None, None, None, None, 98.4938126400166, None, None, None, 94.0962295681331, 93.3689466371145, None, 99.2694137641272, None, None, 97.586434626096, None]"
NOCC1CCOCC1,"[56.141347703044, 57.8475446740166, None, None, None, None, None, None, None, 82.4176595690485, None, 94.6980106990406, None, 96.5146492540197, None, None, None, None, None, None, None, None]"
CCNC1=NCCN1N,"[82.6736832409728, 81.0038817919796, 111.388495081027, None, None, None, None, 61.4362686450161, None, 100.549532124034, None, None, 90.6712854460055, None, 96.3025512120202, 87.1616276090204, None, 91.7135778950135, None, 79.0479362390311, None]"
CN1C(=O)CC(N)CC1=O,"[106.15946258396, None, None, None, None, None, None, None, None, None, 95.6511968699882, None, None, None, None, None, None, None, None, None]"
CC(C)=C[C@@H]1CCCN1,"[None, None, None, None, None, None, None, None, None, 87.2946595170056, None, None, None, None, None, 107.86314951901, None, 96.3709496930258, None, 95.7873663230368, None, 89.0849426940156, None, 91.7700537050136]"
COc1ccn(C)c(=N)n1,"[80.3575475220063, 106.311319762005, None, None, None, 78.8339556700006, None, None, None, None, 98.0150232730126, None, None, 117.427014188048, 111.074740581035, 94.0711292080181, None, None, 101.982762680018]"
C#CCC(CO)CO,"[None, 123.597310184986, 78.5308688229811, 87.5055025410083, None, None, None, 131.676488559991, 87.9441313320066, None, 97.3956718900069, None, None, None, None, None, None]"
C=CCn1ccnc1N,"[None, None, 53.2384910689894, None, None, None, None, 113.148030317043, None, 109.831017743036, None, 106.918120965042, None, None, 118.380200359031, 115.461028491018, 83.6318894840147, None]"
CC[C@@H]1COC(=O)[C@H]1N,"[90.0042433790131, None, None, None, None, None, None, None, None, 99.8172291209926, None, None, 97.7232315880359, None, None, 96.1814419750406, None, None, 101.669008180061, None]"
NC(=O)C[C@H](N)C1CC1,"[101.693481031035, None, 88.4210381720153, None, None, None, None, None, None, 112.991780576046, None, None, None, None, 98.3388179170155, None, 105.339935830032, None, None, None, None]"
CC(=O)[C@H](N)CC(N)=O,"[86.6715430800094, None, None, None, None, 88.930575480013, 103.213935338013, None, 94.6195720739889, None, None, None, 99.6528217630153, None, 93.0187966149998, None, 114.360377705014, None]"
CC(=O)C(CN)CN,"[84.4727515439963, None, 83.0056355019907, 73.053342762042, None, None, None, 94.4834026210117, None, None, 87.3065821880112, None, None, None, None, None, None, None, None]"
Cc1cc(CN)ccc1N,"[103.865917189008, None, None, 94.698638208039, 74.7369494090717, None, None, None, 106.32763499607, None, 89.5605945160632, None, None, 110.134104590091, 79.8442451600895, None, 98.9700919710625, None, 110.435308910079, 111.441205837072, 90.7873746110691, None]"
NCc1nc[nH]c1CN,"[76.7387031190115, 100.484271188021, None, None, None, None, 104.827260977006, 75.3242978330156, None, 98.4492595010221, None, 80.1485870250345, None, 114.879955157022, 91.9388536260155, 82.5601041120098, None, 99.2512160030305, None]"
NCc1ccncc1CN,"[78.3670889740023, 95.7610109449963, None, None, None, None, None, 96.438093155999, 77.642316079013, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CC(=O)CN(C)C1=N,"[87.5199352480076, None, None, None, None, None, None, None, None, None, 92.6742941740492, None, None, 75.3362205040925, None, None, None, None, None, None, 97.3542562960758]"
CNC[C@]1(O)CCNC1,"[82.9309619310009, None, None, None, None, None, None, None, None, 91.2705565410263, None, None, 93.1436709060056, None, None, 103.348849773029, 96.6953718460271, None, 89.6829587710039, None, 93.1951266440183, 89.13577092303, None]"
Cn1ccnc1CON,"[None, None, None, None, None, None, 44.7388816640113, 56.4074115190143, None, 93.9280571560227, None, None, 118.506957177032, 115.433418095016, 86.7669244480182, None, 82.4565651270216, None]"
N[C@@H]1CC[C@H](O)[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 99.6371340380192, None, None, 98.8282749370282, None, 98.9958198400332, None, None, None, None, 100.323628884034, None, 98.8866332740236, None]"
CC(C)(CN)CCCCO,"[82.5268461349868, None, 78.3438711409895, 87.1490774290165, 85.7447122870308, 85.8896668660216, 87.4427516410241, 85.794285498084, 94.9653295330077, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/[C@@]1(N)C[C@@H]1CC,"[100.995691023013, None, None, None, None, None, None, 87.8500049820303, None, 86.5203134109988, None, None, 106.001957825001, 105.825627796018, 94.6346322900222, None, 107.786593421025, None, None, 96.6376410180302, None, 100.52066671, None, None]"
CCN(C)[C@H](C)C(C)C,"[79.2186186870282, 76.2291658109782, 76.096133902993, None, None, None, 85.586580019002, None, 99.3578925330108, None, None, 88.714712384023, None, 89.5223164670171, None, None, None, 99.1414019280224, None, None, 93.5277064140347, None, None, None, None, None, None]"
C/C(=C\C1CC1)C(=O)O,"[None, None, 111.246678046993, None, None, None, None, None, None, 87.8838904680161, None, None, 106.974596775007, 91.1670175560023, None, None, None, None, 111.682169293035]"
C=C(C)[C@H](N)CC(=O)O,"[None, 98.8063121220123, None, None, None, 94.3748435640004, None, 111.583650379998, 109.281319858997, None, 88.3928002670153, None, None, None, 100.250210331005, None, 92.3486170030154, None, 111.694091964005]"
NOCC1CCC1,"[56.2724970839982, None, None, None, None, None, None, 82.2400745219974, None, 94.3020525200058, None, 97.9296820490141, None, None, 98.2741844900004, None, None, None]"
CN1NC(C)(C)N=C1N,"[55.495013433035, None, None, 76.1494721680367, None, None, None, 110.792989040032, None, 90.1742983180119, None, None, 73.0884832660246, None, None, None, None, None, None, 96.2975311400328, None]"
CC(=O)[C@H](C)C(C)(C)N,"[82.4239346589969, None, None, None, None, 78.1744437110249, None, 83.9443889660105, 94.2713045790121, None, None, None, 98.8791031660069, None, None, None, None, None, None, None, None, 98.649434872016, None]"
CN(C)CCc1cn[nH]c1,"[78.6551156049885, None, 79.2619168080259, 70.2521425860518, 107.815458834988, None, None, None, None, None, 91.686595008046, None, None, None, None, None, 90.3318030770422, None, 88.1882323330324, None, 115.118408577027, 107.888249879018, 118.215793001054]"
CN(C)C[C@H](N)CCO,"[81.4462756370041, None, 81.2122147800243, None, None, None, 90.1134299450228, 98.6130393500009, 93.0438969750434, None, None, None, None, None, 94.391786307029, None, None, 101.924404343023, None, 98.3902736550283, None, 91.5058724160386, None, 106.133734715025]"
C=C(O)OC(C)C,"[None, 113.48625766801, None, 54.4778213439993, 90.2608945600072, None, 115.742152523021, None, 71.9062563100132, 96.009504509011, None, None, None, None, None, None]"
NCCC1=CCC=C1,"[86.7167237280023, 68.2855293799876, 105.061321833986, None, None, None, None, None, 98.1003644970112, None, 90.2219890019985, None, 85.8463687449882, None, 114.80026151401, 80.339977270015, None, 114.398028244991, 113.345695652008]"
O=C(O)CN(CO)CCO,"[None, 105.689458343041, 85.0299795360519, 72.8167718689973, 79.4677397600413, 90.7741969219597, None, 81.8083483299817, 94.6754203750262, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(N)=NC[C@H]1O,"[None, None, None, 102.846842573048, None, None, None, None, None, 102.406958764053, None, None, None, 90.8771083980209, None, 101.493305660077, None, 83.7824916440625, None, None, 105.531326075048]"
CN1CC[C@H](CCN)C1,"[78.3219083260093, None, None, None, None, 81.5755424909987, 86.2762124100087, None, None, 90.6486951220269, None, None, 89.3830094690122, None, 96.1714018310303, None, None, 97.7414293490257, None, 90.1874760070142, None, 98.3457205160338, None, 89.4972161070092, None]"
CNC1CCC(C)(O)CC1,"[83.5358806070075, 83.8722254310143, None, None, None, 86.2404443970277, 97.3078206300147, None, None, None, 91.1977654970317, None, None, 93.5509242470117, 91.0816763320038, None, None, None, None, 100.877719331026, None, None, 104.56747225102, None, None, None, None]"
COCC1(C)CCNCC1,"[83.953174092024, 84.5467976060233, 82.5055108290407, 87.0926016190164, None, None, None, None, None, None, 95.218215660047, None, None, 92.4258006100345, None, 99.153324599028, None, None, None, None, None, None, 94.1119172930222, None, None, None, None]"
CN(C)C1(CCO)CC1,"[77.8751219179959, None, 86.8736009780342, 88.6789443710419, None, 95.3870155810131, None, None, None, 92.0436476290363, None, None, None, None, None, 97.828025591021, None, 91.8472373120328, None, 104.559942143039, None, None, None, None]"
CN(CC(=O)O)CC1CC1,"[79.6515998970051, 75.7359437370107, 85.968733000036, None, 108.629338008002, None, 91.7160879310072, None, None, None, 93.6117926200721, None, None, 89.7915178280152, None, None, 92.1622468300222, None, 104.224852337065, None, None, None, None]"
N[C@@H]1CCCC[C@@H]1NO,"[None, None, None, None, None, None, None, 62.8406337870017, None, 99.744438076998, None, None, 98.8000370319925, None, 96.2297601679899, None, 97.1791812850184, None, 97.9290545400157, None, None, 79.9647268879993, None]"
CN(N)C1=NCCN1C,"[58.8885821049922, 61.2103654050157, 86.2059314020078, None, None, None, None, 73.9331103800323, None, 92.6498213230396, None, None, 81.9702456520366, None, 85.695139076049, None, 90.3694536170185, None, 91.0001001620314, None, None]"
CCCC/C=C(\C)O,"[89.087452730045, 87.7966667169866, 72.3605728260076, 99.4520188829872, None, 101.173903578992, 109.582524179021, None, None, None, 96.9771233870292, None, 97.3341760080195, None, 82.9046065530318, None, 107.528059713036, 88.6638841550443, None, None, 79.8950733890325]"
CCCN1CCN=C1N,"[89.0529397350251, 78.7392018109902, 74.1621511650248, None, None, None, None, 110.470449414026, None, 99.0410004880262, None, None, 96.6677614500255, None, 89.4150124279313, None, 89.8674464170375, None, 85.8520163260453, None, 93.966335205033, None]"
CCn1c(C)cn(N)c1=O,"[83.7454686129777, 71.5642639049849, None, 108.972585430992, None, None, 53.4530991470183, None, None, None, 100.627970749014, None, None, None, None, 84.9477758570454, None, None, 113.180660785032, 81.7368123040196, None]"
CCN1CCN(N)/C1=N/C,"[83.473757215986, 78.5885996510137, None, None, None, 69.5493325060427, None, None, 80.609178631013, None, 100.914114853041, None, None, 91.9382261170527, None, 91.7838589030501, None, 91.9156357930384, None, 81.0114119000676, None, 87.6925002230356, None, None]"
CC/N=C(/NN)N(C)C,"[None, None, None, None, 64.1132220390347, None, None, None, 100.750335004027, None, None, 84.8969476280311, None, 75.3224153060203, 83.3639431410135, None, 90.5162907230045, None, None, None, None, None]"
CC(C)C(=O)C(C)(C)N,"[78.798815166018, None, 78.8816463540229, None, 74.3177733970243, 63.6902809729968, None, 77.0719103980263, None, None, None, 88.9494007500368, None, None, None, None, None, None, None, None, None, 100.461053355044, None]"
N[C@H](CO)C1CC1,"[None, None, 98.4624371900244, None, None, None, None, 100.264015529042, None, None, 92.8939223240297, None, 105.602234592011, 104.975980610023, None, None, None, None]"
CCn1nnc(CN)n1,"[86.0038735039829, None, None, None, None, 105.056929271033, 78.8885489530412, None, None, 102.137757402984, None, None, 91.6991451880143, None, 80.038145441028, None, 100.005481821017, None]"
C[C@@H](O)[C@H](N)C(=O)N(C)C,"[None, None, None, None, None, None, 92.1396565060436, 90.1102924000308, None, None, None, None, None, 104.765765094983, None, 103.057685597015, None, 91.7248730570207, None, None, None, None, None]"
CO/C(O)=C\CN(C)C,"[46.6603142219756, 101.30003288803, 112.140878372018, None, None, 65.9562159720543, 81.4989863930493, None, 97.4923082760482, None, None, 66.600040206034, 111.018264771034, 80.6298864280321, None, 91.6056463470364, None, None, None, None, None]"
CCCNCCC1CC1,"[89.3296712040041, 80.3970805889778, 83.3570405419953, 83.2553840840022, None, 96.6596038329748, None, None, None, 100.148553873012, None, None, 97.1892214289931, None, 90.3136053160168, None, 92.7414376370223, 89.3566540910074, None, 95.6844548470112, None, 104.370434425018, None, None, None, None]"
C[C@@H]1CC[C@@]1(N)C(N)=O,"[None, None, None, None, None, None, 101.882361239986, None, None, 98.7893693789838, None, None, None, 98.4636922080213, None, 99.3102018489886, None, 97.3460986789893, None, 113.42978185801, None]"
CC(C)[C@@H]1CCN1,"[88.5722678409902, None, None, None, None, None, None, None, None, None, 95.327402226021, None, None, None, None, 101.241674551034, None, 92.7947759020304, None, 93.5195487970196]"
CCOC(=O)ON,"[91.2366710550048, None, None, None, 72.3806531139926, 61.9947516549615, 101.726739008023, None, None, None, None, 88.5653652420077, None]"
C[C@@H](O)[C@@H]1NC[C@@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.327393938024, None, None, None, 102.690592831979, None, 90.599121911045, 89.0736475320441, None, None, 102.799151889133, None, 99.1144190410192]"
C[C@@]1(O)[C@H](O)CN[C@@H]1CO,"[None, None, None, None, None, None, None, None, 94.8831258539299, None, 100.361279423867, None, None, None, None, 100.80932085002, 90.1529630119587, None, 92.9108650669869, None, 89.2631552499937, None, 103.597343336973]"
CCN1CC12CCCCC2,"[83.5584709310218, 77.0863431049899, None, None, None, None, None, None, None, None, None, 100.766022729023, None, None, 91.0038652160219, None, 103.353869845052, None, None, None, None, None, 97.612162495031, None, None, None, None, None]"
CC[C@@H]1NC[C@@H]1N,"[89.4852934359679, None, None, None, None, None, None, 100.583417609949, None, None, 96.215327460955, None, None, 94.2920123759955, 92.9786360389942, None, None, 99.0893186810112, None]"
COC(=O)[C@@H](O)CN(C)C,"[None, 100.080155391864, None, None, None, None, 79.676072747872, 77.6661614208814, None, 98.7981545048902, None, None, None, 102.751461204897, 91.0433982829221, None, 91.6696522649104, None, None, None, None, None]"
CC(=O)[C@](C)(O)N(C)C,"[89.2399374170167, None, None, None, None, None, 81.3088511659943, None, 94.2920123760312, None, None, 99.9828914970023, None, None, None, 93.651325687008, None, None, None, None, None]"
NNc1ccc(N)cn1,"[56.668455263033, 84.4137656980025, None, None, None, 104.974098082921, None, None, None, 77.5626224360002, None, 70.9235772159974, 111.055287802012, 110.842562251014, 85.5683822580123, None, 105.771662022012]"
C[C@]1(N)CCCOC1=O,"[None, None, None, None, None, None, None, None, None, 101.47950046204, None, None, 101.287482708026, None, 96.5805376990317, None, 96.5792826810349, None, 94.059834046011, None]"
C[C@H]1CNC[C@@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 99.6045035699946, None, None, None, 90.8852660150003, None, 100.187459431021, 91.9714840940401, None, None, 102.980501989996, None, 103.676409471023]"
Cc1cccnc1[C@H](C)N,"[103.180049851992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cccnc1[C@H](C)O,"[103.343829700971, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCNC(=O)NN,"[87.4810296899631, None, None, None, None, 99.1018688610152, None, 80.6035310500273, 76.0817011960295, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCN1CCN(N)C1=N,"[89.4746257831375, 80.5690180550787, 87.4057286100819, None, None, None, 66.9457976651241, None, None, None, 100.050662469117, None, None, 96.8704468571202, None, 90.9141314291058, None, 90.7741969221381, None, 91.554818118129, None, 81.3546593231284, None, 99.8448395171012]"
Cc1cccn1C(C)C,"[109.70614345203, None, None, None, None, None, 81.2712006260537, None, None, 86.5567089330139, None, None, None, None, None, 92.7703030510208, None, None, None, None, None, None]"
C[C@H](CON)CN(C)C,"[None, None, 57.6128563079315, 55.7698623750188, None, 79.4093814230103, 78.1342831350193, None, 100.309196176999, None, None, None, 94.590079150992, None, 82.2658023910038, None, 92.2488430720176, None, 91.4788895289997, None, None, None, None, None]"
CN1CC2=C(CNC2)C1,"[None, None, None, None, None, None, None, None, None, None, 89.6202078710197, None, None, 77.9102624220142, None, 77.3749972450102, None, 90.7616467419914, None, None, None, None]"
NC1CCN(C=O)CC1,"[90.1416678500229, None, None, None, 97.4421075560323, None, None, None, None, 99.922023124049, None, None, None, None, None, None, 92.9284353190139, None, None, None, None]"
C#CC1CCCCCC1,"[None, 121.645129685992, None, None, None, None, None, None, None, 131.353948934021, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC(OC=O)CC1,"[82.2827451339967, None, None, None, None, 102.01664816604, None, None, None, None, 92.0323524670291, None, None, None, None, None, None, 97.5425089959215, 97.7947676140337, None, None, None, None]"
C[C@@H]1C[C@]1(N)CO,"[None, None, None, None, None, 93.4605629509902, None, 96.3188664460146, None, None, None, 106.864782699998, None, 96.8729568930068, None, 90.5238208310211, None, 103.239035698021]"
CN(C)C1=NCCCO1,"[82.6015197060123, None, 98.892280855045, None, None, None, None, None, None, 90.7672943230128, None, None, None, None, None, 85.5150439930757, None, 99.0177826550491, None, 94.8078247740487, None]"
CCCn1ccn(C)c1=N,"[90.5514312270228, None, 61.1852650450078, None, None, None, 60.2916922290166, None, None, None, 99.642781619005, None, None, 97.4308123939895, None, 91.717342949004, None, 108.26663780599, 107.874444681017, 92.2049174420215, None, None, 101.47134284499]"
C=CC(=O)N(C)CCNC,"[None, 94.9998425280276, None, None, 87.7734488840096, None, 74.0887326119961, None, 83.3193900019833, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCNCCO,"[None, 99.3610300780029, 68.1631651250111, 83.3074673310134, 85.4704908539741, 81.3270489269841, 97.6127900039938, 109.613899629013, None, 106.050276018022, 84.2650460650213, None, 89.600127582999, None, 93.1198255639944, 91.4995973260187, None, 92.5054942530116, None, 104.918249782026]"
CN(C)C1=NCN=C(N)N1,"[77.6178432280391, None, 95.7992889940067, None, None, None, None, 105.68757581601, None, None, 90.0494240270418, None, None, None, None, None, 77.8638267560244, None, None, None, 85.6192104870267]"
COC(=O)[C@H]1C[C@H](N)CO1,"[None, 99.8693123678967, None, None, None, None, None, None, None, None, 98.2723019627911, None, None, None, 96.7775755249266, None, None, 99.802796413922, None, 92.4264281187832, None]"
Cc1coc(CCN)n1,"[110.802401674973, None, None, None, 110.984379285013, 70.4542004840053, 87.6435545210165, None, None, 90.7861195930009, None, None, 119.439435550997, 86.7004084940078, None, 91.382253142994, None, 98.5910765350207, None]"
NNc1cccnc1N,"[51.526646517031, 86.0609768230171, None, None, None, None, None, None, None, 80.548310258024, None, 72.4176761450418, 110.534455332043, 112.762739791017, 107.543119929034, 87.1358997400497, None]"
CON(O)CC(C)=O,"[54.5280220640152, 45.9192260930275, 53.9362810770111, 54.3121589679895, 81.5943677609512, 86.5686316040195, None, 96.5742626090119, None, None, 72.2739765840122, 88.6099183810378, None, 94.9891748750545, None, None]"
ONCCN1CCCCC1,"[64.161540231984, 68.5440630880125, 75.4002264220022, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccc(N=C=O)o1,"[113.119164903045, None, None, None, 115.164216734018, None, None, None, None, 85.5232016100194, None, None, 118.447971331039, 119.519756703043]"
CCn1ccc(N=C=O)c1,"[83.8571652150167, 80.1354093359607, None, None, None, 113.560303730001, None, None, None, None, 101.026438964007, None, None, 90.7490965620231, None, 117.854347817003, 118.815064096039, 119.642748466983]"
CN1CCCN=C(N)C1,"[76.2235182300281, None, None, None, None, None, 97.071877246004, None, None, 87.880752923024, None, None, 87.4797746720376, None, 94.8931659980115, None, 82.6561129890171, None, 93.8489910220439, None, 77.3724872090165, None]"
COC(=O)[C@](C)(N)CC=O,"[None, 100.143533801132, None, None, None, None, None, 84.5693879301447, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)NCC#CCN,"[90.0017333430195, None, 98.2352789319916, None, 115.563312458009, None, 117.278294555031, None, 97.4339499390172, None, None, None, 80.4742641960326, None, 79.3974587520404, None, 100.32111884804, None]"
CC(C)CCCCN=C=O,"[87.3756081779796, None, 85.7440847779967, 87.8330622389661, 88.8559019089875, 82.5186885179717, 93.5502967380133, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCNC1CCOCC1,"[98.0206708539984, 81.5065165009947, 85.971243035994, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCN(C)C(C)=O,"[86.6483252470323, 87.0147905030345, 79.2104610699775, 92.3002988100303, 91.9081056850218, 93.9443723900172, 86.5629840230337, None, 95.4045858330401, None, None, 94.4143766310433, None, None, None, 91.4669668580655, None, None, 97.6178100760167, None, None]"
CCCn1ccccc1=N,"[90.7089359859818, 86.4738777449734, 69.9377605769894, None, None, None, None, None, None, None, 99.3836204020529, None, None, 97.9497623370347, None, 92.8763520720384, None, 114.448856474041, 115.150411536017, 109.879335936021, 112.599587451037, 98.1568403070113]"
CN(C)C(=O)[C@@H]1CCN1,"[93.15998614, None, None, None, None, None, None, None, None, 91.4054709760067, None, None, None, None, None, None, 100.127218566995, None, 94.1112897839881, None, 94.9603094610204]"
C[C@@H]1CCC[C@@H]1NN,"[None, None, None, None, None, None, 66.6759687950206, None, 98.8646704590077, None, None, None, 96.0182896350245, None, 95.0550633200308, None, 99.1514420720327, None, None, 77.6159607010082, 80.1241141740249, None]"
CCc1coc(CCN)n1,"[79.7212533960076, 108.907324494978, None, None, None, 110.891507952998, 70.4654956460125, 87.6121790710243, None, None, 100.870816732008, None, None, 87.5996288909134, None, 119.374174615019, 86.7135861829745, None, 91.3703304720241, None, 98.583546427004, None]"
CN1CCC(=N)CC1,"[83.7875117160142, None, None, None, None, None, None, None, 92.1622468300222, None, None, 91.2040405870516, None, 89.3654392170208, None, 91.4242962460305, None, None, None, None]"
OC/C=C/c1cnc[nH]1,"[75.4692524120063, 95.6568444510096, None, 123.939930099013, None, None, None, None, None, None, 75.2063261410281, None, 109.396781515026, 104.068602596031, 114.955883746009, None, 90.0556991170259]"
C[C@H](O)[C@@H](N)CN(C)C,"[None, None, None, None, None, 81.05282749407, 79.0962544320161, None, 100.953647920048, None, None, None, 107.071233161048, None, 101.621317496075, None, 92.834936478036, None, 91.5090099610663, None, None, None, None, None]"
CC(C)(C#N)NC1CC1,"[73.1863746699558, None, None, None, 70.2308072799629, 95.8363120249845, None, None, None, None, None, None, None, None, None, 95.4817694399879, 100.111530841999, None, None, None, None]"
COC(=O)[C@@](C)(N)[C@H](C)O,"[None, 100.442855594018, None, None, None, None, None, None, None, 98.4473769739911, None, None, 101.586804500984, None, None, 101.884871276016, None, None, 100.614165551014, None, None, 106.99342204503]"
CCN1CCN(N)C1=N,"[82.2563897560276, 87.1195845059839, None, None, None, 66.9156772330575, None, None, None, 100.331786501049, None, None, 90.7396839270468, None, 90.8287902050359, None, 91.5937236760308, None, 81.3044586030411, None, 99.8084439950147]"
CC(=O)N1C=CCC1=N,"[92.678059228004, None, 79.8706005380229, None, None, None, None, None, None, 96.3546344589243, None, None, 115.012987065043, 116.587407146028, 73.29430621804, None, 94.8567704760321]"
C[C@H](CO)N(C)CC(=O)O,"[None, None, 95.510007344988, None, 79.0736641080375, 73.3150140149521, 84.4589463459955, None, 109.160210621982, 101.630730131158, None, None, None, 93.4022046140305, None, 106.030823239035, 91.0973640569999, None, None, 88.10665616306, None, None]"
ONCc1ccco1,"[65.0915085699903, 55.2678551750022, 104.979745663978, None, None, None, None, None, None, 80.2433408840093, 80.7516231740101, None, 118.459894002008, 118.377062814004, 117.907686082012]"
CCc1nccn1N,"[78.6350353170392, 108.523916495983, None, None, None, None, 62.4860912020408, None, None, None, None, 86.1952637489277, None, 114.740020650019, 118.696464895053, 84.9904464690447, None]"
C#CCNCCCN,"[None, 115.013614574006, 70.0274943640126, 82.9805351419828, 80.8896751539826, 81.0333747150121, 86.3835164490231, 131.620640259025, 78.4191722210134, None, 93.7805925410026, 90.2238715290294, None, 97.6849535390256, None, 90.1360202690015, None, 97.2419321850027, None]"
CCn1ccn(C)c1=N,"[None, 60.680120299999, None, None, None, 60.2151361309602, None, None, None, 101.189591304023, None, None, None, None, 108.141136006022, 107.779690822007, 92.0762780970252, None, None, 101.350861117009]"
NC(N)=NCCNCCO,"[None, None, None, 84.9797788159646, 73.6626540009661, 86.2561321220237, 85.7591449939944, 82.3028254219817, 98.1147972039747, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@]1(O)OC[C@H](O)C1(O)O,"[None, None, None, None, None, None, None, 103.424778362051, None, None, 102.006608022065, None, None, None, 92.7539878170263, None, None, 106.19836814204, None, None]"
CO[C@H](O)c1cccn1C,"[85.4491555479923, None, None, None, None, None, None, None, 79.3077249650173, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(O)/C=C(\O)OCC,"[None, None, None, None, 118.018755175016, 107.764630606009, 45.9807219749792, None, 112.873808884022, None, None, 116.018883992036, 59.8361206950254, None, None, 101.604374753011, None, None]"
C[C@@H]1CCC[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 92.9472605890021, None, None, None, 91.30130448202, None, 90.0939771660006, None, 91.9043406309956, None, None, 89.5562019530029, None, 88.4536686400043, None, 82.2576447739887, None]"
CCNC1(C(N)=O)CNC1,"[83.2447164309578, 84.9352256770057, 83.4913274679773, 85.2056820560006, 106.458156867991, None, None, None, None, None, 100.476113571041, None, None, 90.9925700540147, None, 97.2074191900185, 115.437183149042, None, None, None, 93.7322743480533, None, None]"
CN1CCN=C1N=C(N)N,"[81.5711499280098, None, None, None, None, 113.476845032998, None, 107.273291059037, None, None, 90.9354667350519, None, None, 88.9243003900288, None, 84.3849002840397, None, 108.859006302029, None, None, None]"
COC[C@](C)(N)C#N,"[86.5868293649735, 87.9284436070106, None, None, None, None, None, 96.3464768420163, None, None, 96.9959486570173, None, 104.273798039012, None, None, 104.201634504016, None]"
COC1=CC(=N)C=CC1=N,"[72.0348956549738, 107.288351275035, None, None, None, None, None, None, None, None, 98.4078439070553, None, None, 111.473208796027, 91.8321770960351, None, 112.477223196061, 94.3020525200058]"
CN(C)Cc1ccc(O)o1,"[79.7720816250576, None, 62.1691991569848, 102.113284552045, None, None, None, 118.549627788996, None, None, 91.6112939280221, None, None, None, None, None, 80.3054642750308, None, 118.01499012099, 119.669731354021, 64.2086034070079]"
COC(=N)CC(C)C,"[81.090478033975, 98.5841739359668, None, 100.503096457973, 81.2285300139831, 86.9783949810194, None, 98.065851502027, None, None, 97.632242783016, 91.7593860520049, None, 94.3240153350217, None, None, None, None, None, None]"
Cc1nc(CCN)no1,"[114.263741319009, None, None, 111.269268371007, 74.1314032240311, 87.5193077390448, None, None, None, 93.045779502003, None, None, 90.0877020760165, None, 91.0810488230411, None, 98.4586721360696, None]"
CC(=O)[C@H](C#N)C(N)=O,"[None, None, None, None, None, None, 105.904066420998, None, 94.3491156950297, None, None, None, 116.878571322006, None]"
CN1CC[C@H](ON)C1,"[None, None, None, None, None, 58.0690553510281, None, None, 90.5495487000275, None, None, 90.4384796070226, None, 97.7401743310288, None, None, 82.2921577690086, None, 87.9328361700352, None]"
CCCN(CCC)C1CC1,"[88.6507064660062, 80.3512724319864, 75.4579572499991, None, None, None, 87.4339665149749, None, None, None, 99.9810089700428, None, None, 96.6006179870167, None, 92.3988177230313, None, None, None, None, None, None, None, None, 96.6815666480263, None, None, None, None]"
CNC1(C(N)=O)CNC1,"[84.871219758989, 83.6664024789633, None, 106.399171021997, None, None, None, None, None, 92.3504995299749, None, None, 97.2099292260121, 115.351841925008, None, None, None, 93.6977613530334, None, None]"
CN(C)[C@@H]1CNC1(C)C,"[79.2029309619608, None, None, None, None, None, 85.2194872539658, None, None, 92.0386275570133, None, None, None, None, None, None, 92.7288874570183, None, 93.4335800640227, None, None, None, None, None, None]"
NCCC1(N)CC1,"[84.3597999240318, None, 87.5977463639894, 93.732901857016, None, None, None, 96.0710003910341, None, 87.7816065010246, None, 95.1987628810247, None, 93.4743681490267, None, None, None, None, None]"
CCCC[C@H]1CN[C@@H]1CO,"[89.2462125070365, 87.1045242899863, 87.0913466010195, None, None, None, None, None, 97.7765698530083, None, None, None, None, 96.6934893190319, None, 96.8378163890242, None, 96.3853824000251, None, None, 94.693618136016, None, 94.9960774740371, None, 91.3904107600447, None, 106.458784377025]"
C#Cc1ncco1,"[None, 142.071175145, None, None, None, None, None, 129.786431452019, None, None]"
NCCN1CCC1,"[86.2806049729976, 74.2098418490114, 81.2611604820077, None, None, None, None, 98.0978544610175, None, 88.8282915130216, None, 90.794277210016, None, 94.1815707920247, None, 100.828146120008, None, None, None]"
COC(COCCO)OC,"[None, 88.3005564439985, 83.177572967949, 84.85615954292, 90.5031130340021, 85.3769920129605, 97.39441687201, None, None, None, None, None, 92.6203284000071, 95.1203242559731, None, 94.8178649180233, None, 94.0272035778794, None, 105.582781813025, None, None, None]"
C[C@@H]1[C@H](CO)OCN1C,"[None, None, None, 97.4025744890251, None, None, None, 78.5948747409979, None, 99.6954923750146, None, None, None, None, 94.4168866670369, None, 105.599097047019, 90.9379767710456, None, 92.6404086880634, None, None]"
C#CCOC/C=C\CC,"[None, 118.077113511976, 73.1273888239978, 70.6870063229883, 95.8601573669957, None, 97.6309877649121, 73.2867761099877, None, 80.8677123390023, None, 79.1979108900092, None, 104.564962214991, 102.915241054018, 82.999987921005, None, 99.9753613889857, None, None]"
CC(=O)N(C)C[C@H](C)N,"[86.2021663479816, None, 92.2413129640009, 90.5746490599998, 92.2218601850144, None, None, None, 97.6592256700192, None, None, 90.4805227100234, None, None, 93.5408841030371, None, None, 100.249582822007, None, None, 100.147298855015, None]"
COC(=O)C12CC(C)(C1)C2,"[None, 100.090823045015, None, 99.6772946140248, None, None, None, None, None, None, None, None, None, None, 105.743424117047, None, None, None, None, None, None, None, None]"
C[C@]1(O)OC(=O)C[C@H]1O,"[None, None, None, None, None, None, None, None, None, 100.7158220089, None, None, 106.786971583945, 94.2763246509638, None, None, 105.264007240938]"
CC#CCNCC(C)C,"[126.234103002999, None, 114.692329965997, 69.5775704110071, 83.4687371439986, None, 88.0966160189784, None, 90.3550209100193, None, None, 78.9556924160143, None, 93.7856126130256, 90.6806980810174, None, 96.0233097070118, None, None, None, None, None, None]"
C/C=C(\C)[C@@H](N)C(=O)O,"[100.638010892989, None, 100.644913491972, None, None, None, None, 111.800768493985, 85.931082460024, None, None, 105.655572857019, 87.4076111370058, None, None, None, 100.670641361014, None, None]"
CCC(C)(O)O,"[90.9913150360179, 87.2400662340008, 89.1426735220482, 101.903696546004, None, 98.8715730580259, None, None, 98.1210722940302, None, 101.368431369035, None, None, None, None]"
COCCCC(=O)COC,"[84.0077673750288, 86.5862018560108, 86.7662969389841, 83.3444903619913, 83.8571652150524, None, 79.0052656270318, 77.7671903700187, 85.8664490330445, 95.2702989070225, None, None, 94.33091793404, None, 98.3243852100163, None, 88.7868759189834, None, 81.694141692056, None, 95.302301866013, None, None]"
Cc1ncc(N(C)C)[nH]1,"[108.968820377001, None, None, None, 101.753721895026, 63.9412845729694, None, None, None, 87.6561047009848, None, None, 115.557037367989, None, None, None, None, None, None, 74.4658655210071]"
Nc1cncn1CCO,"[112.937187293041, None, None, None, None, 68.7812614900201, 83.16753282401, 97.2237344240129, None, 78.3024555470228, None, 117.094434418032, 114.943333566041, None, None, 94.7814693960439, None, 103.741670407036]"
OCCNc1cnc[nH]1,"[None, None, 65.7209000970064, 105.417119437015, None, None, None, None, None, 102.730125899022, 93.6494431600127, None, None, None, 78.8716062100126, 115.086405618036, 114.279429044041, 75.3023350180354]"
C=C(C#N)COC(C)=O,"[None, None, None, 93.8565211299893, 80.1818450019862, 101.718581390936, 96.3558894769925, None, 112.49730348401, None, 83.9707443440153, None, 97.3341760080195, None, None]"
C#CCOCC=O,"[None, 119.824726077023, 73.3815299689982, 78.161893531021, 80.7478581199839, None, 131.578597156024, 83.6413021190266, None, 81.3195188190387, None, 87.6510846290331]"
Cc1[nH]c(N)cc1C(=O)O,"[None, None, None, 110.467939378068, None, None, 118.375180287044, None, 110.30353202002, None, None, None, None, 76.9081305490475, 84.1621345890315, None, 118.713407638046, 109.468945050022]"
Cn1cncc1CCO,"[78.4925907740064, None, None, None, None, None, 74.5417941099937, 96.3991875979902, None, 94.2468317280026, None, None, 115.259598102027, 115.670616497024, 87.3831382859962, None, 92.3812474710043, None, 104.739409717014]"
CCNCC(C)(C)CO,"[83.9889421050407, 83.1028993969949, 85.7409472330403, 82.5067658470018, 88.918025300009, None, 87.9071083010288, 98.7724266360265, 100.528824327051, None, None, 91.6796924090278, None, 93.088450114038, 91.465711840033, None, None, None, None, None, None, None, 92.2431954910318, None, 105.676908163037]"
CN1CCC2(CC1)N=N2,"[82.1528507711106, None, None, None, None, None, None, None, None, None, 92.1565992491078, None, None, 91.4719869301241, None, 92.5876979321251, None, None, None, None, None]"
N#CCOCC#CCO,"[None, None, 77.1848620180265, None, 122.410690666021, None, None, None, 87.2544989410357, None, 84.8298041650222, None, 81.3854072640507, None, None]"
CCn1cc(N)nn1,"[None, 79.1602603499972, None, None, 111.236637903018, None, None, None, 100.929175069039, None, None, None, None, 113.340675580021, 89.344103911039, None]"
CCn1ncc(N)n1,"[None, 84.3384646179073, None, None, None, 111.502701718988, None, None, 101.905579072999, None, None, None, None, 118.051385643005, 90.680070572019, None]"
CC(C)C(=O)N(C)CCO,"[81.7135944710069, None, 83.6124367049925, None, 91.0007276710298, 89.7689275040009, 92.371207326994, 80.9342282930128, 98.0187883270031, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CC=O)CC=O,"[79.7269009769577, 71.0308812550118, 74.9992481709802, None, None, None, None, 92.8976873780202, None, None, 75.7290411380281, None, 87.7998042620143, None, None, None]"
CC(C)[C@@H]1C[C@@H]1N,"[87.3523903450025, None, None, None, None, None, None, None, None, None, 95.9630688430212, None, None, None, None, 109.701123380043, None, None, 94.2016510800453, None]"
CCc1c[nH]c(N)c1C#N,"[None, 109.559306346008, None, None, None, 113.802522204032, None, None, None, None, 100.398302455059, None, None, 86.9740024180661, None, 119.291343427049, None, 80.4184158950666, None]"
CC[C@]1(C)CCCN1,"[None, None, None, None, None, None, None, None, None, None, None, 97.7251141149955, None, 100.350611771001, None, None, 95.8231343360178, None, 96.0728829179936, None, 89.1332608870006, None, 91.5861935680141]"
C/N=c1/n(C)cnn1C,"[81.562364802032, None, None, None, None, None, None, None, None, 86.1281202860259, None, None, None, None, None, 116.167603625017, None, None, None]"
CC1(C)CCN(N)CC1,"[86.0496816610099, None, None, None, None, 63.4624952060012, None, None, None, 99.3622850959998, None, None, None, None, None, 98.7743091630218, None, 87.5795486029997, None, 76.7236429030139, None, None, None, None, None]"
CC1(C)CNC[C@H](O)C1,"[85.3048284780357, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.0762780970252, None, 96.3031787210186, 91.6094114010268, None, None, None, 97.967332589026, None]"
CC1CC(C)(C(=O)O)C1,"[90.0707593330236, None, None, 82.4590751630509, 93.1455534330365, None, 110.25709635403, None, None, 99.668509488047, None, None, 96.1958746820398, None, None, 100.053800014002, None, None, None, None, None]"
CNCCC1CCNCC1,"[81.7550100649737, 81.7970531680102, 80.5778031809852, 86.825910294012, None, None, None, None, None, None, 90.5420185920108, None, None, 93.4605629510259, 89.3961871580146, None, 97.0787798450222, None, 94.8573979849948, None, None, None, None, 94.3830011810155, None, None, None, None]"
NCc1ccc(C=O)o1,"[71.2241540270232, 103.71594253803, None, None, None, 106.190838034059, None, None, None, 101.139390584043, None, 73.5754302500437, None, 118.52201739303, 119.104973254021, 90.3336856040375]"
C[C@@H]1CN(C)[C@H](C)C1=O,"[None, None, None, None, None, None, None, None, None, 99.924533160007, None, None, None, 90.8601656549923, None, 91.8296670600058, None, None, None, 100.618558114003, None, None]"
Cn1nccc1CCN,"[95.334932334002, None, None, None, None, 111.107371048988, 71.6922757410184, 88.2591408500317, None, 94.6032568400301, None, None, 115.14539146403, 118.601711036007, 88.710319821034, None, 91.3596628190153, None, 99.7638908560202, None]"
CC[C@H](N)CC(C)=O,"[89.4118748830106, None, None, None, 83.6419296279894, None, None, 99.3014167230107, None, None, 97.4439900829919, None, None, 100.272173146021, None, 90.1943786059968, None, 95.0908313330119, None, None]"
CCN/N=C/C(C)=O,"[80.7635458450157, 78.7862649859784, 66.6866364479937, None, 90.9668421850084, 86.8560307259716, None, 100.899054637008, None, None, None, None, None, None, 94.9402291729997, None, None]"
N#CCc1ncco1,"[None, None, 101.261127330021, None, None, None, None, None, None, None, None, 120.177386135024]"
N#CCc1ncon1,"[None, None, 100.980630807052, None, None, None, None, None, 86.8472456000295, None, None]"
CCc1ccc(C#N)o1,"[75.9097637299999, 111.760607918015, None, None, None, None, None, None, None, 101.240419533038, None, None, 83.3890435010215, None, 118.986374053035, 119.163331591052]"
CCCNCC(C)(C)O,"[89.4068548109876, 81.382269718916, 82.4352298210041, 86.5981245270164, 79.3447479959951, 84.0410253519805, None, 99.9352008129801, 99.2443134040122, None, None, 97.2387946400106, None, 91.0120228330013, None, 92.4628236410124, 91.8535124020169, None, None, None, None, None, None, None, 105.582154304026]"
CC[C@H](C)CC(=N)N,"[89.0667449329902, None, None, None, 94.7563690360002, None, 103.041370363021, 98.2628893280289, None, None, 97.1591009970334, None, None, 100.09270557201, None, None, 91.2454561810183, None, 94.7256210950065, 102.143404984005, None]"
COCCNCCN(C)C,"[85.5815599469791, 86.8805035769455, 79.8505202499666, 85.5872075279291, 83.5754136739433, 72.0731737039842, 78.704688816006, 78.4499201619358, None, 95.4384713189902, None, None, 95.0199228159769, None, 90.6273598159737, None, 95.8915328169878, 88.3570322539986, None, 90.6938757699841, None, 91.6112939279864, None, None, None, None, None]"
C[C@@H]1CCC1(C)C,"[None, None, None, None, None, None, None, 98.6764177589836, None, None, None, 98.8439626619886, None, 99.7174551899948, None, None, None, None, None, None, None]"
C=C(C[C@H](C)O)C(N)=O,"[None, None, None, None, None, 96.0904531700206, None, None, 108.884106662037, None, 86.707311093026, None, None, 101.270539965033, None, None, 105.932304326034, 114.693584984029, None]"
CC1(C)NC(=O)[C@H]1N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.833045663044, None]"
CC1(C)[C@H](N)C(=O)N1O,"[88.6745518079817, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.7520970019987, None, 72.8280670310044]"
C#CC(=C)CCCC=C,"[None, 135.072567268013, None, 91.1870978439873, 78.291787894014, 76.2567762070155, 100.499958913017, None, 128.915448960006, 112.427022476009, None, 86.8685809060113, None, 99.2330182420051, None, 85.2025445110086, None, 105.599097047019, 110.302277002023, None]"
Cc1c(C=O)ccoc1=O,"[107.599595738998, None, 94.0284585960189, None, None, None, None, None, None, None, 83.1857305849997, None, None, None, 117.351713107988, 111.648911316012]"
CN(C)/C=C1/C=NNC1=O,"[70.6374331120064, None, 106.73865339096, None, None, None, None, None, None, None, None, None, None, None, None, None, 102.304047287992, 111.68593434699, 97.3711990389616]"
C[C@@H](O)CC(=O)CC(=O)O,"[None, None, None, None, None, 78.9431422358677, 84.7519930488263, None, 110.954886361873, 100.814340921794, None, None, None, 107.480369028942, 91.3502501837894, None, 89.7952828819343, None, 112.347328832925]"
C[C@@H](O)C[C@@H](O)CC(=O)O,"[None, None, None, None, None, None, 96.3408292610305, None, 111.371552338034, 101.099230008144, None, None, None, 108.990155683054, 99.8272692650029, None, None, 108.840181032005, 93.1016278030047, None, 110.23513353905]"
C=C=C(CC=C)CCO,"[None, None, None, 87.3800007410042, None, None, 75.6869980350273, 95.0964789139976, None, None, 76.6301440620359, None, 106.296259546007, 108.820728253018, None, 87.386275831024, None, 91.5410129200212, None, 104.647165894033]"
COCCN1CCCC1,"[84.1922550209554, 84.5110295930067, None, 77.9039873319944, None, None, None, None, None, 95.2834765959892, None, None, 93.0878226050039, None, None, None, 89.6961364600063, None, 95.7522258190185, None, None, None, None, None]"
CC(C)C[C@@H]1O[C@@H]1C,"[87.4603218930154, None, 83.4586969999883, None, None, None, None, None, None, None, None, 94.9214039030116, None, None, None, 95.4974571650197, None, None, None, 97.5343513790134, None, None]"
CCOC(=O)[C@H](O)CC#N,"[91.6734173189723, None, 104.480248499955, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CC[C@H](O)CCO,"[None, None, None, None, None, 90.238931745027, 97.3316659719901, 93.5358640310141, None, None, 106.547890655014, 99.9013153270299, None, 94.3572733120091, None, 104.494681207025]"
CC[C@]1(O)CC[C@@H]1C,"[88.7241250189992, None, None, None, None, None, None, None, 98.6770452680177, None, None, 97.6636182330081, None, 100.812458395012, 98.9682094440316, None, 100.223854953036, None, None, 98.3187376290306, None, None]"
CCOCCO[C@H](C)O,"[87.6385344490292, 84.7595231569857, 85.5426543889703, 82.9209217870263, 85.9856757429932, None, None, None, 101.357763716027, None, None, 93.8207531170082, None, 94.8448478050265, None, 91.8020566640042, None, None, 100.186831922022, None, None, 104.484641063015]"
C/C=C/[C@H](O)CCN,"[101.339565955037, None, None, None, None, 84.9515409110359, 88.4448835140265, 86.8547757080104, None, None, 106.301907127028, 107.667994220039, None, 105.446612360012, 99.7469481130273, None, 90.9718622570314, None, 99.5499102870254, None]"
CCO[C@H](C)CCN,"[86.4945855419924, 84.3353270729865, None, None, None, 81.1626415690068, 86.3835164490231, 101.254224731003, None, None, 92.9403579900195, None, None, 100.237660151001, None, None, 97.3059381030194, None, 90.246461853008, None, 98.7674065640035, None]"
CNC(=O)CN=C=O,"[98.4549070819721, 100.216324845019, None, 81.5404019870161, 90.0506790450029, None, None, 92.8361914960328, None, None, 107.295881383016, 87.2224959820094, None]"
COC[C@H](N)CC(=O)O,"[None, 87.4653419650027, None, None, None, 95.4209010669633, None, 111.589925469982, 95.4918095839982, None, None, 94.4921877469895, None, None, 101.967702464021, None, 93.9023292870163, None, 113.902296134994]"
CC(C)CC#CCCO,"[89.4727432559996, None, 76.8541647750054, 127.665451031952, None, 126.038320194994, 77.1484664959757, 98.0068656559976, None, None, None, 96.1368888360104, None, None, None, 89.0027390150092, None, 89.6678985550063, None, 94.3717060190083, None, None]"
CO/C(=C/C(C)=O)C(=O)O,"[64.799716884978, 98.6255895299692, None, None, 87.1095443620093, None, 93.9468824260108, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@H](O)/C=C/C=O,"[87.9968420880163, None, None, None, None, None, 97.27519016199, None, None, None, None, 94.6051393670253, None, None, None, None, 104.561197161036, 107.820478907011, 111.291231186023, 89.6158153080308]"
CCC(=O)C1C=CC=C1,"[86.2630347209706, 85.2295273980118, None, 65.322431881978, None, None, None, None, None, 100.391399856005, None, None, 88.7818558470318, None, 75.9756521750119, None, None, None, None]"
C=COCCN=C=O,"[None, 102.37934836798, 69.4275957599934, 83.0690139110091, 94.3472331680344, None, None, 115.82749374702, None, 109.207273797005, 99.0792785370009, None, 93.3771042540226, None]"
C[C@H]1C[C@@]1(C#N)C(C)(C)C,"[None, None, None, None, None, None, 81.080437890036, None, None, None, 96.2423103480296, None, None, None, 106.987774464009, None, 98.1944908470232, None, None, None, None, None, None, None, None]"
CCCC[C@]1(C#N)C[C@@H]1C,"[89.3817544510153, 87.7458384879723, 86.871718450932, None, None, None, None, None, None, None, 100.251465349002, None, None, 97.145923308031, None, None, None, 96.0791580080135, None, 108.142391024019, None, None, 96.9225301040243, None, None]"
C[C@@H](O)[C@H](O)C(C)(C)C,"[None, None, None, None, None, 84.1037762519648, None, None, 100.393282383001, None, None, None, 102.433314141986, None, 103.565967887016, 99.34408733501, None, None, None, None, None, None, None, None]"
COC1(C)C=CCC=C1,"[85.6487034098809, None, 65.0638981739173, None, None, None, None, None, None, 94.8586530029917, None, None, 101.67528327001, None, None, None, None, 75.8432477759895, None, None, None]"
C#C/C=C/CCC=C,"[None, 137.948441015029, None, 102.415116380997, 56.7914470270078, 99.6515667450184, None, 127.517358908041, 100.368182023028, 107.917742802015, 79.7275284860275, None, 84.3892928470286, None, 106.095456666015, 109.431922019045, None]"
CN1CCON1,"[66.7638200549772, None, None, None, None, None, 95.3405799150234, None, None, 99.7362804600186, None, 100.045642397022, None, 73.3495270100076]"
Cc1cnn(N)c1C,"[109.784582077046, None, None, None, 78.2120942510369, None, None, None, None, None, None, 114.854227288016, 82.9228043140215, None, 88.527087193033, None, None]"
C[C@@H]1C=CC=C[C@@H](O)C=C1,"[None, None, None, None, None, None, None, None, None, None, 104.661598600996, None, None, None, 105.94987457799, 102.127717259009, 102.032335891036, 107.458406213998, None, 103.614286080001, 109.704888433997, 108.111015574027]"
C[C@H]1C=CC(=O)CC=CC1,"[None, None, None, None, None, None, None, None, None, None, 101.829650484048, None, None, None, 102.057436251044, 106.451881778042, 83.8094745309944, None, 104.497818752053, 107.797888583032, 83.3965736089311, None]"
CC[C@H](CCCO)OO,"[90.8313002409582, None, None, 90.1215875620022, 86.7424515970087, 97.6774234309732, None, 43.3809521879798, 100.330531483016, None, None, 97.7966501409933, None, None, 94.754486509005, None, 95.4849069850157, None, 92.772185578016, None, 103.749200515017, None]"
CCC[C@H](CCO)OO,"[89.526709030006, 88.7511079059667, None, None, 89.3290436950057, 97.5456465409849, None, 45.0695789069968, 100.13537618401, None, None, 97.373709074991, None, 97.8769712930045, None, None, 99.1319892930105, None, 95.0255703969983, None, 104.986648262996, None]"
C[C@H](CCO)OO,"[None, None, 89.2029143860388, 97.9146218330164, None, 45.37517579001, 101.344586027024, None, None, None, 99.1959952110272, None, 94.587569115034, None, 105.101482410027, None]"
COC(CC1(O)CC1)OC,"[None, 87.9510339309892, 86.5052531950368, 95.1410320529208, 104.478993482029, None, None, None, None, None, None, None, None, 93.1813214459818, 99.6898447940288, None, 92.4559210420298, None, None, None, None, None, None, None]"
CON1CCC1=O,"[55.1737288249901, 61.8171666080175, None, None, None, None, None, 97.7445668940177, None, None, 96.8240111910234, None, 99.361657587037, None]"
C=CC[C@H](C)NC,"[None, 99.1790524679987, None, None, None, 82.3166306200182, 110.058176001033, None, 105.486145427019, 83.8690878860223, None, None, 100.110903333036, None, None, 93.0878226050395, 90.7597642150318, None, None]"
COCCn1ccnc1C,"[85.0757876930076, 85.606660306987, 80.003004936974, None, None, None, None, None, 109.987894993032, None, 95.9065930330211, None, None, 93.7360394020438, None, 93.2484649090263, None, 117.616521906033, 115.378824812011, 89.4074823200217, None, None]"
C[C@@H]1N[C@@H](C)N(C)C1=O,"[None, None, None, None, None, 95.984404149003, None, None, None, 101.087307337068, None, None, None, 92.5274570680632, None, 101.798902543054, None, None, 91.8227644610589, None, None]"
C=NN1[C@H](C)CC[C@H]1C,"[None, None, None, None, None, None, None, None, None, 100.104000734018, None, None, 99.7482031310242, None, None, 96.6395235450255, None, None, None, None, None, None, None]"
NC(CC=O)CC=O,"[84.3397196360111, 73.3859225320227, None, None, None, None, None, 101.086679828033, None, 86.2391893790308, None, None, None, None, None, None]"
OCC[C@@H]1C=CCCO1,"[None, 89.8134806429954, None, None, None, None, None, None, None, None, 91.9670915310155, None, 99.6986299200066, None, None, 109.531695950007, 108.013751679022, 85.281610645023, None, 97.36617896701, None]"
COC(=O)COCC1CC1,"[None, 99.536732598023, None, 88.4743764369877, 79.8304399620173, None, 96.6213257840001, None, None, None, 98.0344760520349, None, None, 85.1680315160244, None, 95.8174867549964, None, 104.810945743047, None, None, None, None]"
NCCCN1C=NCC1,"[85.8457412360254, 81.2147248159823, None, 74.7708348950218, None, None, None, None, None, 98.2371614590225, None, 89.4947060710155, None, 97.2438147120336, None, 89.2060519310309, None, 109.037218858007, 83.0545812040098, None, 88.7793458110025, None]"
COC1=C(O)C(=O)OC1=O,"[64.5744411540473, 107.25195575302, None, 121.118022126039, None, None, None, None, None, None, 97.8449683340139, None, None, 84.2895189159952]"
CC1=C(O)C(=O)OC1=O,"[115.091425689988, None, None, None, None, None, None, None, None, 85.804325642023, None, None, 91.8955555050178]"
C=CCO/C=C(\C)CC,"[None, 95.8162317369996, 43.7022367960247, 99.3039267589687, None, 102.07688903003, 99.5172798190008, 74.2261570830059, 109.760736735035, None, 107.505469389022, 79.4815449580064, None, 106.894275623031, 85.7221219630165, None, None, 84.1696646970124, None, 100.037484780007, None, None]"
CN(C)CCNCC1CC1,"[77.8431189589697, None, 78.7184940139711, 72.0016376780221, 82.4032268619779, None, 90.1623756469706, None, None, None, 91.6928700980302, None, None, None, None, None, 89.9245497359647, None, 86.4061067730018, None, 94.8517504040091, 89.6810762440087, None, 105.615412281014, None, None, None, None]"
NCCCC1CCC1,"[86.527216010017, 80.9461509639827, None, 88.7404402529937, None, None, None, None, 98.3124625390107, None, 90.3311755680081, None, 97.5305863249873, None, 96.884252055014, None, 96.3653021120044, None, None, 98.6375122010105, None, None, None]"
CCNC(=O)C[C@H](O)CO,"[83.2974271870744, 99.392405528102, 101.021418892127, None, 90.969352221109, None, None, None, 96.9783784050617, 101.308818014115, None, None, 91.3000494641302, None, 108.178159037249, 93.3808693080131, None, None, 106.876705371111, 91.9463837339965, None, 105.928539272151]"
CNC(=O)C[C@H](O)CO,"[99.0328428710468, 100.900937164039, None, 90.8030623360295, None, None, None, 96.765652854028, 92.1076535470173, None, None, 107.837421649933, 93.1097854200554, None, None, 106.581776141035, 91.7374232370603, None, 106.142519841038]"
CCn1cncc1C=O,"[85.9787731440463, 93.2039117699961, None, None, None, None, 110.224465886041, None, None, 101.574881830014, None, None, 92.4502734610084, None, 115.757840248018, 114.727470470015, 90.5620988800315]"
C[C@@]1(N)CCCNC1,"[None, None, None, None, None, None, None, None, 99.7488306399156, None, None, 99.0861811359121, None, 97.4703454609967, None, 96.6890967560073, None, 89.5700071510037, None, 93.7285092939914, 90.8532630560098, None]"
C=C(C)C(C)(C)N,"[None, 97.287740341994, 86.9438819859995, 67.9491845560163, None, 74.0209616399889, 108.753584790009, None, 88.9575583670162, None, None, None, None, None, None, None, None, 99.5699905750104, None]"
C=CCCC/C(C)=C/C=O,"[None, 99.6352515109883, 75.4755275019905, None, None, 97.341078607002, None, 98.6168044039914, None, 109.617664683004, None, 106.716690576016, 84.6001358710314, None, 97.7477044390098, None, 83.2961721690063, None, 86.3006852610183, None, None, 104.770157658008, 86.5692591130179]"
COC(/C=C/C1CC1)OC,"[None, 73.877262078995, 96.4500158270045, None, 108.735387028984, None, None, None, None, None, None, None, None, 80.2263981410164, 109.552403747026, 105.020533749018, 93.3632990560574, None, None, None, None, None, None, None]"
OCCOCCOCO,"[95.1058915490095, 85.4686083270145, 86.5818092930219, 86.0942348000401, 83.4386167120033, None, 89.9916931990092, 99.2844739800179, 104.372316952049, 94.0868169330142, None, 95.8607848760298, None, 94.7099333700461, None, 88.3306768760295, None, 95.9404785190426, None, 102.984894553021]"
CNC(=O)CCCCC=O,"[97.999963057015, 99.407465743957, None, 88.9701085469845, 86.9150165719654, 89.9377274249671, 83.7097005999966, 84.4947143588695, None, 92.3266541879995, None, None, 107.532452275989, 90.8469879659899, None, 94.4783825490243, None, 95.877727618987, None, 86.4217944979979, None, 89.2920206639922]"
CC[C@H](C)Cn1ccnc1,"[89.158988756007, None, None, None, 84.0893435450012, None, None, None, None, None, 98.3507405880568, None, None, 97.0229315440205, None, None, 100.152318927038, None, None, 93.3545139300439, None, 117.587028983036, 115.344311817027, 114.364142759005]"
CCC(=O)[C@@H]1CCOC1,"[84.6246087220052, 83.9399964029859, None, None, None, None, None, None, None, 101.104250080025, None, None, 89.4827834000099, None, None, 96.3345541710107, None, 92.8054435550391, None, 90.8965611769004, None]"
C=COCCn1cccn1,"[None, 102.157210182006, 68.3758906760091, 83.5032501390185, 99.6038760610318, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)=C[C@](C)(O)C=O,"[95.1309919089818, None, None, None, None, None, None, None, 85.4058574269946, None, None, None, None, None, 105.752836752024, 99.7940112880155, None, None, 105.023043785011, 88.648823939011]"
C=C(CCN)CCCC,"[None, 96.539749613992, 68.7423559320113, 86.2498570320396, 96.3627920760107, 75.3337104680275, 87.5174252119782, 89.2976682450136, 110.766006153029, None, 86.0038735040186, None, 90.9969626170393, None, 98.5433858510341, None, 85.4152700620065, None, 97.0078713280229, None, 97.0712497370412, None, 99.5932084080231, None, None]"
C=CC[C@H](O)CCCNC,"[None, 100.718959553999, None, None, None, 92.0097621430148, 83.8703429040191, 85.624230559014, 85.2684329559849, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1ccc(OC)nc1,"[78.4568227610254, 102.959794193013, None, None, None, 104.758862496036, 75.8815258250355, None, None, None, 100.046897415019, None, None, 86.9714923820368, None, 110.222583359046, 113.475590015037, 97.2300095140328, None, None, 105.951129596022]"
NCC#CCCN,"[None, 116.362758923988, None, 123.986365765002, None, None, None, None, 80.2402033390172, None, 87.9158934270066, None, 90.3688261080201, None, None, None]"
NCCC#CC=O,"[None, 69.9440356670093, 126.965150987972, None, 115.41145528, None, None, None, None, None, None, None, None]"
CNC(=O)N(C)C#N,"[None, 102.968579318991, None, 87.21433836503, 86.5309810639719, None, None, 93.8220081350407, None, None, None, 96.5836752440238, None, None]"
CNCCN1CC=CCC1,"[83.9236811689914, 81.6928866739878, 72.0863513930222, 79.7965544760672, None, None, None, None, None, None, 91.501479853014, None, None, 93.9575500789839, 86.2956651890309, None, 90.1422953590213, None, 76.0107926789945, None, 109.439452127026, 108.518268914926, 85.1033980890092, None, 90.9963351080409, None]"
CC(C)(C)[C@H](O)CON,"[87.2262610359999, None, None, None, None, None, 58.61310565401, 56.7945845720356, 99.9690862990015, None, None, None, None, None, None, None, None, None, 105.082029631005, 95.9662063880133, None, 82.097002470002, None]"
CN(C)C(=O)[C@@H](N)CN,"[91.349622675005, None, 93.2346597110255, None, None, None, None, 88.4053504470193, 90.4792676920266, None, None, None, None, None, None, 101.252342204008, None, 88.5616001880528, None, 98.0300834890103, None]"
CNc1cnccc1CN,"[74.1433258950367, 102.014765639009, None, None, None, None, None, None, 75.7321786830559, None, 87.587078711052, None, None, 88.6005057460616, 104.409967492061, 106.70916046807, 108.173138965084, 78.9902054110342, None, 97.7991601770583, None]"
CNc1nccc(CN)n1,"[89.9170196279837, None, None, None, None, None, 91.247966217012, 78.6143275200201, None, None, None, None, None, None, None, None, None, None, 100.558944759046, None]"
CC(C)CCn1cccn1,"[88.4386084240067, None, 87.777213938, 83.9864320689757, 99.2662762189925, None, None, None, None, None, None, None, None, 95.9668338970117, None, None, None, 98.2258662970153, None, 92.0066245980227, None, 117.632209631029, 119.081127912009, 115.35748950603]"
COC1=C[C@H](C)C(=O)O1,"[None, 108.373314336006, None, None, None, None, None, None, None, 97.6410279090295, None, None, 118.886600122037, None, 101.450635048042, None, None]"
OC[C@]1(O)CCCNC1,"[None, None, None, None, None, None, None, None, None, None, 92.8073260820343, None, None, 98.6801828130097, None, 98.1593503430406, None, 91.8917904510273, None, 96.5962254240278, 91.6025088020086, None]"
CC(C)C1(O)CNC1,"[88.7875034280175, None, 87.9466413680003, 100.15733899899, None, None, None, None, None, None, None, 96.1826969930017, None, None, None, 103.385872804007, None, None, 93.7341568750128, None, None]"
CNc1cccc(N)c1C,"[74.1050478459906, 99.8523696249752, None, None, None, None, None, None, 103.372067606006, None, 91.23290600105, None, None, 88.5697578050322, 111.305036384024, 110.500569846057, 112.385606882042, None, None, 87.7690563210563, None, None]"
CCc1cc(C#N)c[nH]1,"[77.2356902470052, 109.740028937944, None, None, None, None, None, None, None, 99.6772946140248, None, None, None, None, 119.24239772503, 119.473948546016, 94.7551140180391]"
COC[C@H](C)CC(C)(C)C,"[84.0466729330019, 85.2263898530197, None, None, None, 82.3404759620293, 84.1113063599814, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(N)n(N)c(=O)c1,"[102.257611622038, None, None, 113.169993132024, None, None, None, None, None, None, 91.6822024450214, None, None, 115.558292386022, 91.7926440290279, None, 84.5568377500337, None, 115.110250959976]"
Cc1ccc(CO)nn1,"[103.945610832021, None, None, None, 99.4338211220332, 87.528720374021, None, None, None, 91.6934976070286, None, None, 110.852602395025, 110.914098277012, 78.7442218830132, None, 104.186574288019]"
CNC(=O)CCCON,"[96.9162550140045, 98.783721797998, None, 88.9650884750329, 87.2532439230388, None, 58.8666192900476, 57.8895877770532, 92.4333307180512, None, None, 106.152559985049, None, None, 97.2475797660597, None, None, None, 82.4584476540881, None]"
NOCC(=O)NCCO,"[54.9327653690635, 53.6953176210488, None, None, 101.36027375202, None, 82.4898231040446, None, None, None, None, None, None, None, None, None, None, None]"
NOCCN1CCNC1=O,"[55.9386622960207, 57.8487996920135, None, 92.5255745409609, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(O)CCON,"[81.0609851110851, None, 95.4541590440933, 83.8759904851118, None, 55.7679798480949, 54.4909990331087, None, None, None, None, None, None, 103.575380522135, 93.9060943411138, None, 91.7826038851246, None, 80.375745283103, None]"
CC(C)[C@H](C)[C@H](C)C(N)=O,"[85.8200133669834, None, None, None, None, None, None, 101.199003939, None, None, None, None, 93.5747695889872, None, None, None, None, 99.3290271190124, None, None, None, 99.8027964139933, None, None, 112.677398566983, None]"
COC[C@H](C)NN,"[None, 86.2906451170079, None, None, None, 69.4313608140195, 95.4453739180085, None, None, 94.2016510800096, None, None, 100.092078063012, None, None, 80.3600575579999, 81.6891216199973, None]"
CCc1cc(N)cc(C)n1,"[None, 97.2463247479916, None, None, None, None, None, 99.0654733390001, None, None, 100.216952354018, None, None, None, None, 112.898909243995, 97.7301341870542, None, 112.870043829996, 91.6859674990119, None, None]"
C/C(N)=C/C1=NCCC1,"[None, None, None, None, None, None, None, None, None, 89.5449067910314, None, None, 93.2710552330406, None, 117.631582122031, None, None, 95.7371656030208, None, None, None]"
C1CC2(CCN1)OC21CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.9880403860451, None, None, None, None]"
CNC1([C@@H]2CCNC2)CC1,"[76.9351134359793, 88.5954856740029, None, None, None, None, None, None, None, None, None, 89.5492993540203, None, None, 92.7677930150271, None, 93.6237152910063, None, 87.2300260900261, None, 89.6936264240126, 86.8403430010469, None, None, None, None, None]"
CNC(N)=C1N=CC=N1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.668235278014, None]"
CON1C=CN(C)C1,"[48.000045936946, 25.9500071860079, None, None, None, 58.7034669499602, None, None, 95.7039076259978, None, None, 101.330153320025, 104.665991164021, 89.4539179860115, None, None, None, None]"
CCCO[C@@H]1CCNC1,"[90.6493226309896, 85.3506366349914, 85.023076936998, None, None, None, None, None, None, 100.19185199401, None, None, 98.5082453470158, None, None, None, None, 96.2228575690074, None, 89.7940278640089, None, 91.9758766569933, 87.8073343699953, None]"
CCOC(=O)C[C@H](C)OC,"[90.157983083946, 94.3127201729789, 101.058441922962, None, 93.2980381200082, None, None, None, 85.5677547489782, 101.471342845025, None, None, 96.1224561290468, None, 92.9447505530084, None, None, 100.434697977003, None, None, 93.9770028580061, None, None]"
CN1CCC(=O)OC1=O,"[95.5307151420427, None, None, None, None, None, None, None, None, 93.9694727500608, None, None, 91.1576049210618, None, 93.1769288830643, None]"
CCCCn1ccnn1,"[89.9741229469822, 89.0221917939957, 84.8869074839851, None, None, None, None, None, None, 98.8075671400448, None, None, 97.6680107960327, None, 97.8537534600274, None, 92.6573514310206, None, 119.820333514034, 117.875055614023]"
O=Cc1cc(CO)on1,"[None, 100.538236962027, None, None, 106.968949194056, 82.0204463720169, None, None, None, 92.3021813370613, 121.785064193031, 79.9182912220452, None, 103.722845137012]"
c1nnc(C2CC2)o1,"[None, None, None, 124.066686917014, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)COCCO,"[89.4131299010074, None, None, None, 86.9369793869812, 89.2719403760072, 85.520064064956, 97.8430858069117, 99.7105525910479, None, None, 97.6887185930161, None, None, 100.817478467035, None, None, 94.1213299280341, None, 95.5771508080325, None, 94.1194474010032, None, 104.600102719045]"
C=C=CC(=O)OC(C)C,"[None, None, None, None, 102.281456964013, None, 88.4153905909939, None, 89.5800472950141, None, 93.152456032019, 96.7593777640082, None, None, None, None, None, None]"
C=C(C=O)C[C@@H]1CO1,"[None, 95.9109855960457, None, None, None, None, None, None, 111.011362172016, None, 90.6154371450395, 90.2577570150151, None, None, 102.915241054018, None]"
Cc1cccn1[C@@H](C)CO,"[109.521655806032, None, None, None, None, None, None, None, 97.9604299900078, None, 87.7935291720302, None, None, 117.454624584014, 117.347320545, 116.741774359995, None, 102.870687915024, None, None, 96.4035801610148, None, 105.006101042018]"
CCO[C@H](C(=O)O)C(C)C,"[88.2459631610293, 85.5677547489782, None, None, None, 108.81759070799, None, 87.4113761909963, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(O)C(=O)C=O,"[None, None, 84.2317880880339, None, None, 72.1798502340359, None, None, None, None, None, None, None, 109.472710104013, None]"
Cc1cc(CC#N)ccn1,"[100.408970107997, None, None, None, None, None, None, None, None, None, 91.374723035013, None, None, None, None, None, 112.748307084018, 105.890261222998]"
CN(C)NCC(C)(C)C,"[62.8167884449906, None, 60.0143332510035, 64.7758715430025, 77.6316484259686, 87.0273406830028, None, None, 92.6504488320024, None, None, None, None, None, 77.5500722559962, 90.9354667350162, None, 99.7915012520218, None, None, None, None, None, None, None, None]"
ONCc1cccnc1,"[65.6462265259809, 59.919579391993, 98.4724773339634, None, None, None, None, None, None, 72.8619525169902, 80.6518492430123, 83.3087223490103, None, 110.910333222986, 111.936937946998, 106.111771900009, 105.866415880986]"
CN[C@@H]1CN(C)C[C@@H]1O,"[83.3633156319794, None, None, None, 80.5859607980003, None, None, None, None, 92.7019045700151, None, None, 93.6764260470159, None, 89.5995000740006, None, 90.2219890020341, None, None, 89.2211121470285, None, None, None]"
Cc1ccnc(CCN)c1,"[102.800406907023, None, None, None, None, 98.3519956059823, 72.1666725449978, 87.0505585160155, None, None, 90.7754519400279, None, None, 112.434552584026, 105.488655463013, 87.8939306120264, None, 90.238931745027, None, 97.8468508610092, None, 111.845949142049]"
CCCN(C)C(=N)N,"[88.8577844359828, 78.3313209609856, None, None, 92.8305439150114, None, 100.52066671, 98.9769945700094, None, None, 96.3408292610305, None, 89.9822805640329, None, 88.5559526070314, None, None, 96.2184650060184, 99.9897940960206, None]"
CNc1cn(O)ccc1=N,"[73.0087896229405, 108.370176790979, None, None, 35.0840281899894, None, None, None, None, None, 89.4890584900298, None, None, 87.0756588760235, 96.9990862020094, 64.4765497500091, 112.761484773021, 114.248053594013, 96.1965021910026]"
C[C@]12C[C@H]3O[C@@]3(C)C[C@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, 103.155577001018, None, None, 93.9795128939998, None, None, None, None, None, None, None, None]"
C#CCCNC(=O)OC,"[None, None, 73.9801735549849, 100.105255751979, 104.630850660003, None, 101.279952600009, None, 131.643858092002, None, None, 93.3927919790186, None, None, 98.13927005502, None, None]"
CCNC1(CO)CCCC1,"[81.9564404538931, 82.4346023120057, 82.2614098280506, 79.5242155700057, 98.1486826899962, None, None, None, None, None, 100.431560432011, None, None, 89.847993638051, None, 95.6850823560097, 91.709185331989, None, 104.019029385049, None, None, None, None, None, None, None, None]"
CCNC1CCC1,"[82.3618112680111, 82.2557622469935, 85.1215958499989, None, None, None, None, 100.293508452039, None, None, 90.3418432210169, None, 92.8889022520067, 90.8137299890026, None, None, 98.8690630219609, None, None, None]"
CCc1onc(N)c1CC,"[77.7910357120299, 109.659707786005, None, None, None, 111.75872539102, None, 109.970952250003, 78.8923140070316, None, 100.248327804046, None, None, 85.4949637050193, None, 93.3996945780369, None, 88.7624030680452, None, 99.2154479900495, None, None]"
C=CCC(CC=C)N=C=O,"[None, None, 68.6588972349723, None, None, None, 93.7266267670319, None, None, None, None, None, None, None, 89.8153631700263, None, None, None, None, None]"
CNCC(=O)NC1CC1,"[82.0706470919972, 81.5542071850169, 81.1086757950004, None, 93.392791978983, 107.118296336, None, None, None, 92.7295149660168, None, None, 92.3567746200304, 83.8929332280334, None, None, 100.567102376025, None, None, None, None]"
CC(C)(O)CNC=O,"[84.1753122780338, None, 98.9042035259792, 80.7284053409974, None, 99.2643936920329, None, None, None, None, None, None, None, 104.735017154025, 93.020679141995, None, 110.386363208025, 94.1181923830063]"
C=C[C@H](O)c1ccoc1,"[None, None, None, None, None, None, None, None, None, 110.827502035017, None, 109.305165201044, None, None, 119.342799165027, 117.812932223037, 118.012480085032]"
CN(C)C(=O)c1ccn[nH]1,"[None, None, 93.7718074149891, None, 105.744679135008, None, None, None, None, None, 91.8836328340122, None, None, None, None, None, 116.665218262045, 115.865144287032, 111.889247263047]"
CC[C@@H]1CN1CC(C)C,"[88.3589147809938, None, None, None, 81.1971545640267, 83.7429585770197, 88.6839644430293, None, None, 100.301038560019, None, None, 96.6470536530065, None, None, 104.743174771004, None, 94.7638991440169, None, 95.8670599660139, None, None, None, None, None, None]"
CN(C)C[C@H](C#N)CO,"[79.8706005380229, None, 84.0498104780297, None, None, None, None, 99.3710702220132, 94.0152809070165, None, None, None, None, None, 92.3097114450066, None, None, 93.1894790630326, None, 107.180419727022]"
CNC[C@@H]1C[C@@H]1C,"[83.7310359060141, 80.5495652759852, None, None, None, None, None, 91.2241208750365, None, None, 94.5235631970173, 88.4649638020115, None, None, 107.442090980039, None, None, 97.6410279090295, None, None]"
CN1C[C@H](CO)NC1=O,"[92.1490691410198, None, None, None, 97.8863839280164, None, None, None, None, 92.9001974139782, None, None, 91.2799691760382, None, None, 93.2152069320033, None, 105.396411640032, 104.027187002029]"
C[C@H](N)CCCCC(=O)O,"[None, None, None, 90.1372752869626, 89.1571062290475, 87.3912959030113, 96.762515309036, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NOCCC1CC1,"[56.3120301510054, 57.7979714629991, None, 97.7571170739861, None, None, None, 82.2294068689887, None, 94.8454753139893, None, 96.6219532929985, None, 104.998570934002, None, None, None, None]"
NOC[C@@H]1CCOC1,"[56.4369044420469, 57.5356727010193, None, None, None, None, None, None, 82.6736832410441, None, 94.5078754720212, None, None, 97.0549345030468, None, 92.000977017037, None, 92.2438230000302, None]"
C[C@@H]1CC[C@](C)(C=O)C1,"[None, None, None, None, None, None, None, None, None, 99.826014247006, None, None, None, 96.3207489730099, None, 97.0630921200262, None, 101.010751239011, None, None, 88.3639348530168, 96.3935400170401, None]"
CN(C)C(=O)CC(C)(C)N,"[89.8693289440328, None, 90.4805227100591, None, 84.3095992040158, 77.1716843290241, 81.2078222169997, None, None, None, None, None, None, None, None, 93.897936724063, None, None, None, None, None, None, None, 98.6877129210621, None]"
C[C@@H]1CC[C@H](O)[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 100.69009414, None, None, None, 98.3086974850202, None, 99.0453930510151, None, None, None, None, 99.8824900570061, None, 98.5778988460183, None]"
CC[C@](C)(CN)NC,"[89.3648117079868, None, None, None, 88.4850440900321, None, 83.0125381010447, 98.9663269170364, None, None, 97.3617864040211, None, 99.8040514320258, None, None, 91.0057477430172, None, 97.9397221930244, None, 94.8931659980115, 92.0643554260197, None, None]"
CO[C@H](CO)C(C)C,"[84.1050312700329, None, None, 95.8526272590147, None, 87.9447588410407, None, 94.9828997850347, None, None, None, 93.4241674290108, None, 103.339437138017, 93.0953527130205, None, None, None, None, None, None]"
CCNCC(CC)CC,"[82.1898738020172, 82.1076701229394, 81.9200449320207, 78.4605878150159, 85.5395168440139, None, None, None, 100.316098776053, None, None, 90.1523355030316, None, 92.4803938930393, 89.5022361790322, None, 95.0638484460443, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)NCCCN,"[88.6714142629896, None, None, None, 81.7054368540275, 79.3503955769809, 80.9122654779969, None, 98.8514927700053, None, None, 96.483901313026, None, None, 99.5411251610119, None, None, 91.4575542230179, 88.796288554031, None, 97.6109074769985, None, 90.180573407996, None, 96.8691918390163, None]"
C[C@H](N)C1CCOCC1,"[None, None, None, None, None, None, None, None, None, 100.169261670031, None, None, None, 102.751461205004, None, 95.3637977480004, None, None, None, None, None, None, None, None]"
C=NCCc1ccco1,"[None, 75.7961846010013, 63.4555926070186, 111.882344663993, None, None, None, None, None, None, None, 85.2590203210443, None, 86.2636622300404, None, 119.079872894048, 118.141746939027, 117.747671287023]"
CCOCOCC#N,"[88.6256061059982, 87.7332883079683, 91.9187733379948, 91.9263034460115, 75.4403869979722, None, None, 101.308190505009, None, None, 94.5354858680229, None, 97.3272734090012, None, 87.2614015400182, None]"
CCOC(=O)[C@H](CC)NC,"[89.9295698079877, None, 100.060075104021, None, None, None, 90.2357941999993, None, 84.595115799044, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(C)(C)CC#N,"[85.1899943310046, 87.8951856300232, 85.6945115670149, 89.6158153080308, None, 83.1938882020505, None, None, 95.9216532490188, None, None, 94.7569965450343, None, None, None, None, None, None, None, 93.3425912590384, None]"
CC[C@]1(C#N)O[C@@H]1C,"[None, None, None, None, None, None, None, None, 100.757237603009, None, None, 96.3081987930059, None, None, 97.9428597380165, None, None]"
CC[C@H](CC(=O)O)N(C)C,"[89.2593901959676, None, None, 94.6572226139652, None, None, None, 78.0100363529763, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@](O)(CC)C(N)=O,"[88.3595422899923, 87.3605479619819, None, None, None, 89.1997768410111, None, 101.401689346023, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC[C@H](O)c1cnccn1,"[91.1663900470396, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCO/C=C(\C)C(C)=O,"[88.8025636440508, 63.6990660990103, 100.852618971018, None, 106.444979179024, None, 82.5908520530392, None, None, None, None, None, None, None, 87.0386358450099, None, None, 95.4535315350235, None, None]"
C=C(CO)C[C@H](C)O,"[None, 95.3675628019909, 83.4787772880089, 102.008490548989, None, None, None, 110.041233258004, None, 81.4500406909946, None, 105.011748623004, 87.5795486029997, None, None, 101.363411297012, None, None, 105.636747586996]"
CC[C@H](N)C(C)(C)O,"[89.3177485329629, None, None, None, 83.7184857259745, None, 99.4708441529753, 99.6879622669979, None, None, 97.5425089959928, None, None, 99.5235549089849, None, None, None, None, None, None, None, 106.368423081003]"
CCC#CCCCC(N)=O,"[78.975772704035, 123.842038694974, None, 125.846929949978, 79.6202244469773, None, 89.1144356169768, 102.487279916029, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](OC)C(C)=O,"[89.5549469350061, None, None, 83.2760918810213, None, 84.214217836007, None, 100.049407451013, None, None, 96.5817927169929, None, None, 94.9119912679997, None, None, 93.778082505009, None, None]"
CCCc1n[nH]c(=O)o1,"[None, 76.410515911984, 113.361383376933, None, None, None, None, None, None, 99.8021689050306, None, None, 97.1183129120294, None, 85.8520163260096, None, 95.213823097058]"
COC[C@H](O)CC(=O)O,"[None, 85.5275941730083, None, None, None, 95.8890227809941, None, 111.384730027001, 96.4443682460188, None, None, 96.141281399035, None, None, 107.12457142602, 93.6990163710302, None, 113.99077490402]"
CC[C@](O)(C#N)C(C)C,"[90.6995233510056, None, None, None, None, None, 88.4028404110256, None, 99.8668023320101, None, None, 97.492935785011, None, 105.771662022012, 95.4660817150275, None, None, None, None, None, None]"
COCCNC(=O)[C@H](C)O,"[84.3303070010349, 87.3517628360398, 80.6229838289782, 101.238537006007, 102.110147007018, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@](C)(O)CC#N,"[None, 101.08165975601, None, None, None, None, None, None, 109.953381998012, None, 105.18117605304, 86.1965187670316, None, 101.315720613026, None, None, 104.767020113016, 94.232399021039, None]"
CCC(=O)C(=O)C(C)=O,"[83.4932099950082, 71.8391128470044, None, None, None, None, None, None, 100.632363312039, None, None, 87.3498803090445, None, 93.6707784660302, None, None]"
CNCC(=O)NC(C)(C)C,"[81.9576954719613, 81.8108583659753, None, None, 98.6299820930295, 97.5594517390214, 83.3859059559937, None, None, 92.6874718630159, None, None, 92.2444505090287, 84.7124599820331, None, 108.244047482012, 101.717326373011, None, None, None, None, None, None, None, None]"
NNC(=O)C(=O)NC1CC1,"[None, 90.4209093550313, None, 89.571889677999, None, None, 113.213291252986, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]12CC[C@H](C[C@H]1O)O2,"[None, None, None, None, None, None, None, None, None, None, 101.081032247012, None, None, 98.2748119989988, None, 99.2066628640003, None, None, 98.9625618630102, None, None, 103.976986282013]"
C[C@](N)(O)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, None, 101.647672874008, None, None, 100.344964190016, None, 104.484013554017, 117.010348211994, 117.397521265015, None, 91.7518559440239]"
Cc1[nH]c(N)c(C)c1CO,"[109.70551594296, None, None, 110.225093395004, None, 109.769521861013, None, None, 83.8232797289952, None, 84.7130874909959, None, None, 75.2540168250147, 76.1049190290065, None, 88.5578351340267, None, None, 86.1205901780093, None, 103.786223545995]"
CCc1ccnc(=O)[nH]1,"[79.3635732660189, 103.233388116964, None, None, None, None, None, None, None, 100.098980661995, None, None, 87.1741777889888, None, 116.376564121989, 102.005353003997, 102.43205912399]"
CCc1cc(N)ncn1,"[81.4619633620001, 98.5891940079898, None, None, 109.815957527038, None, None, None, None, 100.660601216932, None, None, 87.8487499640334, None, 113.27039457202, 102.197998267046, None, 105.907203966026]"
CNc1ccc(N)nc1,"[69.8806572578839, 100.664993779992, None, None, None, None, None, None, None, 90.8200050790224, None, None, 84.6170786140243, 110.93543358303, 111.734880049009, None, None, 105.346838429014]"
C=CC(C)(C)OCOC,"[None, 94.7915095400185, 72.086978901985, None, 70.6506108010088, 89.5160413769973, 88.0056272139941, 83.780609116996, 108.739779592009, None, 107.123316408023, None, None, None, None, None, None, 94.962819497014, None, 95.5859359340103, None, None]"
CCc1ccc(C(N)=O)[nH]1,"[None, 113.793109568984, None, None, None, 112.45651539897, 102.046141089001, None, None, None, None, None, None, None, None, 117.70500067506, 116.591799709017, 112.090677652002, None, 93.1348857800277]"
CO[C@H](CCN)OC(C)C,"[81.9620880349859, None, None, 83.4248115140025, 86.9708648730027, None, 83.0238332630161, 85.7277695439666, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C#N)CCOCC1,"[80.9982342109938, None, None, None, None, None, None, None, None, 102.165367799021, None, None, None, None, None, None, None, None, None, None]"
CNc1ccnc(NC)n1,"[85.5671272399798, 105.397039148994, None, None, None, None, 108.399669713904, 90.1667682099952, None, None, None, None, None, 97.6504405440414, None, 104.810318234013, 102.750206187042, 90.9091113570471, None, None]"
Cc1ccc(C(=N)N)o1,"[None, None, None, None, 117.319082639964, None, 103.020035057003, None, None, None, None, None, None, None, None, 101.179551160013, None]"
NCCc1ncon1,"[87.5268378470258, 74.3322061039878, 111.953253180992, None, None, None, None, None, 98.5138929280016, None, None, None, None, None, 117.314062568012]"
CCOOCO,"[88.6889845149809, 72.2858992549821, None, 72.6586396009685, 100.164241597973, 101.31823064902, None, None, 94.7275036220018, None, 94.4721074590045, None, 103.396540456909]"
COCC(C)(C)[C@H](N)C#N,"[85.1994069659808, 86.7581393220047, 85.9593203649884, 90.7139560579691, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CONC1=NCCN1,"[53.4411764760127, 51.5511193680049, 89.4683506930107, None, None, None, None, None, 97.1565909610041, None, None, 80.5370150960169, 86.3985766650208, None, 91.587448586011, None, 91.3640553820043]"
COc1nc(N)cc(N)n1,"[84.450161219982, 106.615034118023, None, None, 109.293870039036, None, None, None, None, None, 97.4333224300188, None, None, 102.277691910023, None, 115.488011378057, None, None]"
NN1CC[C@H](CO)C1,"[60.6732177010165, None, None, None, None, None, None, None, 73.9098925470196, None, 87.4276914250264, None, 96.7932632500297, None, None, 93.8878965800171, None, None, 84.7124599819975, None]"
CC(C)=C[C@]1(C)O[C@@H]1C,"[97.6636182329724, None, None, None, None, None, None, None, None, 88.032610101033, None, None, None, None, None, 107.43142332703, 98.6990080830335, None, None, None, 97.7602546190138, None, None]"
O=C(O)c1ncon1,"[None, None, 106.267394132044, None, None, None, None, None, 113.692080620025, 118.876559978027]"
CCc1nccc(N)c1C,"[80.7428380480323, 95.7854837959702, None, None, None, None, 107.169752074013, None, 103.309316705986, None, 99.62270133102, None, None, 88.1876048239627, None, 105.553916398991, 112.916479495986, 96.3722047110227, None, 89.4539179860115, None, None]"
Cc1cc(N)c(N)c(N)n1,"[100.029954672026, None, None, None, None, 105.873318480005, None, 105.111522554002, None, None, 89.8473661290169, None, None, 112.999938193025, 86.7619043759952, None, 81.1168334120154, None, 86.9062314460232, None]"
CCNc1ncccc1C,"[81.805838293988, 79.2380714659791, 102.925281197957, None, None, None, None, None, 104.470835864979, None, 100.491173787003, None, None, None, None, 92.7339075290057, 105.890888731996, 113.227096451022, 110.187442854992, 89.2462125070008, None, None]"
CC[C@]1(C)CCCNC1,"[None, None, None, None, None, None, None, None, None, 98.9161261970204, None, None, 97.0900750070294, None, 99.4344486310316, None, None, 96.810833502021, None, 97.8267705730242, None, 90.2037912410444, None, 94.0159084160149, 90.7415664540421, None]"
CCc1ccc(N)nn1,"[79.3817710270087, 100.103373224984, None, None, None, 108.080267633033, None, None, None, 99.9672037720419, None, None, 86.727391381011, None, 110.24078112, 110.477352013009, 96.3922849990076, None]"
Cc1cc(CN)cnc1C,"[103.699627303964, None, None, 95.1874677189462, 75.4899602090254, None, None, None, 99.645919163997, None, 90.0425214280235, None, None, 110.344320105024, 78.6281327180209, None, 99.2123104450217, None, 105.060066816025, 90.7660393050516, None, None]"
Cn1ncnc1CCN,"[95.3399524060249, None, None, None, None, 110.208150651975, 72.5557281250143, 86.8321853839961, None, 93.9318222100132, None, None, 116.173251206003, 88.3338144210215, None, 90.8513805290145, None, 97.1634935600223, None]"
CCn1c(C)nnc1C,"[84.6434339920291, 84.0466729329306, None, 111.984628631056, None, None, None, None, None, 100.794260634023, None, None, None, None, 90.7691768500437, None, None, None, None, None]"
Cc1c[nH]c(=O)c(O)c1,"[106.182052907974, None, None, None, None, None, 120.732731600013, None, None, 89.2292697640079, None, None, 113.798757150006, None, 86.9947102150138, 112.688066220028]"
Cc1cc(CO)[nH]c(=O)c1,"[102.695612903966, None, None, 101.32827079303, 82.5419063509844, None, None, None, None, None, 90.5884542580363, None, None, None, 80.8363368890102, None, 103.483764208045, 94.4965803099784, 114.580005855031]"
Cc1ccc(CO)c(N)n1,"[99.9213956150149, None, None, None, 99.5172798190008, 82.300315385988, None, 106.239156227008, None, None, 90.7308988010333, None, None, 112.755209683001, 108.225222212024, 81.2937909499967, None, None, 92.5149068880236, None]"
COc1cc(C)cc(=O)[nH]1,"[None, 106.127459625041, None, None, 102.509242731044, None, None, None, None, None, 98.5829189180413, None, None, 115.144763954925, 90.9040912850241, None, None, 115.171746842035, None]"
COc1cc(O)cc(=O)[nH]1,"[58.7235472380521, 108.18819918101, None, None, 114.589418490043, None, None, None, None, None, 98.8056846130139, None, None, 117.755828904038, 90.3776112340336, 116.465670400157, 91.5937236760308]"
NCCc1ccncn1,"[86.9909451610233, 72.8625800259886, 98.8715730579902, None, None, None, None, None, None, 97.7859824879845, None, 89.7319044729874, None, 88.0144123400076, None, 113.253451828991, 105.435317198005, 106.697865305992]"
NCCc1cncnc1,"[87.1980231309999, 71.3766387139949, 104.556804597976, None, None, None, None, None, None, 98.1317399470033, None, 89.5775372590204, None, 88.5113994680012, None, 104.844831228998, 107.434560872022, None]"
C[C@H](N)C(=O)NCCO,"[None, None, None, None, 100.591575226999, 102.952891593959, 82.1917563290124, 98.7328935690193, 100.807438323025, None, None, None, 99.209800409028, None, 110.090178960023, 91.7869964480422, None, 91.1532123580372, None, 106.094201648018]"
CC[C@@H]1OCC(C)(C)O1,"[91.5108924879902, None, None, None, None, 86.0176787020194, None, None, None, None, None, None, 98.6638675790153, None, None, 93.7561196900287, None, None, None, None, None, None, None]"
Cc1cc(CO)cnc1C,"[104.526056657018, None, None, 99.9195130879483, 83.9719993620121, None, None, None, 99.7482031310242, None, 90.173043300015, None, None, 111.58929796102, 82.6178349400068, None, 103.109141335028, 106.138754787012, 90.8714608169995, None, None]"
O=C(O)c1[nH]ccc1O,"[None, 115.529426971988, 121.220933602029, None, None, None, None, 120.916591737012, None, None, None, None, None, 89.2455849980024]"
Cc1[nH]cc(O)c1C(=O)O,"[111.009479645021, None, None, None, 118.460521510971, None, 122.779665957981, None, 115.512484228924, None, 85.499983776864, None, None, 95.1516997059652, 119.457005803095, None, None]"
CN1CCC(N(C)C)CC1,"[81.9551854359676, None, None, None, None, 80.6518492429766, None, None, None, None, 91.6947526250254, None, None, None, None, None, None, 90.2527369430278, 90.0067534150068, None, None, None, None, None, None, None, None, None]"
OC[C@@H]1CC[C@H](O)CN1,"[98.8866332740236, None, None, None, None, None, None, None, None, None, 92.9485156070346, None, None, 97.999963057015, None, 98.8169797750211, None, None, None, 92.4935715820418, None, 95.4127434500195]"
COCCCn1ccnc1,"[87.4063561190446, 88.4103705190423, 89.1909917150332, 86.8924262480224, 86.1902436770474, None, None, None, None, None, 95.7515983100914, None, None, 94.4306918650377, None, 99.7162001720693, None, 95.0111376900347, None, 118.705877530065, 115.238262796081, 115.563939967043]"
CN1CCC(C)(CO)CC1,"[81.937615184012, None, None, None, 85.8871568300279, 82.3116105480308, 94.044773830049, None, None, None, 91.5027348710822, None, None, None, None, None, None, 99.5906983720651, None, None, 92.3115939720375, None, 103.119181479074, None, None, None, None]"
CCCC[C@@H]1CCNC1,"[89.0755300590394, 86.9790224899821, None, None, None, None, None, None, None, 100.09270557201, None, None, 96.8961747260195, None, 96.9074698880267, None, 97.4025744890251, None, None, 95.9718539690347, None, 88.6525889930371, None, 90.2941525370303, 88.730400109019, None]"
Cc1cc(C)c([C@H](C)O)[nH]1,"[110.167362566971, None, None, 108.30679838196, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@H](C=O)C[C@H](C)O,"[83.372728267027, None, None, None, None, None, None, None, 95.0939688780396, None, None, None, 86.6753081340355, 95.1542097420302, None, None, 100.93670517702, None, None, 105.506853224038]"
C[C@@H]1O[C@@H]1[C@H](O)C(=O)O,"[None, None, None, None, None, None, None, 111.665854058969, None, 98.2553592200122, None, None, None, None, None, 109.191586072009, None]"
CCc1cnc(C)c(O)c1,"[78.5358888950041, 102.113912060972, None, None, None, 98.8583953689878, None, None, None, None, 99.9615561910205, None, None, 87.031105737029, None, 106.478237156011, 90.5652364250236, None, None, 86.0346214450123, 110.937943618988]"
C=C(C(N)=O)C(C)C,"[None, 95.2633963080042, 100.086430482026, None, None, 75.8319526139823, None, 108.10976055603, None, 111.321979127017, None, 85.7534974130087, None, None, None, None, None, None]"
CCOC(=O)C=C=O,"[None, 95.7923863949884, None, None, None, None, None, 101.537858799036, None, None, 95.8319194620313, None, None]"
CCN(C)C[C@H](C)C(=O)O,"[81.2178623609744, 77.0825780509994, 76.9200532199817, 78.7787348779974, None, None, None, None, 110.943591200009, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)C[C@H](C)NC,"[97.9987080390538, 98.3124625390464, None, 87.9836643990138, None, None, None, 80.7215027420148, 92.6178183640491, None, None, 107.501076826068, 92.6127982920618, None, None, 100.649933564066, None, None, 91.5861935680498, 91.5259527040592, None, None]"
CC(C)CCC(=N)N,"[87.8845179770145, None, 85.7045517110252, 83.8841481019842, 94.2644019800296, None, 99.0234302360349, None, None, None, 95.3845055450195, None, None, None, 97.0530519760158, None, 91.1488197950126, None, 95.5401277770189, 102.417626417026, None]"
CC(C)CCC[C@@H]1CO1,"[87.2118283290007, None, 85.4096224810208, 87.7452109790095, 85.3412240000151, None, None, None, None, None, None, None, 95.0431406490253, None, None, None, 96.9601806440006, None, 96.4569184260228, None, 95.2602587630121, None, None, 102.860020262015, None]"
CCOCCC=C(C)C,"[87.3944334479677, None, 86.1613782630133, 70.6424531839937, 99.764518364983, None, 97.3159782470297, None, 101.307562996011, None, None, 93.598614931034, None, 93.6199502370158, None, 83.899835827016, None, 106.29500452801, 87.041773390002, None, None, None, None, None]"
CO[C@H](C(=O)O)[C@H](C)O,"[84.1012662160068, None, None, None, 108.853986230006, None, None, None, 96.5271994340237, None, None, None, None, None, 100.851363953021, None, None, 106.356500409998]"
C=CC/C=C/C[C@@H](N)CO,"[None, 85.4673533090177, 87.0656187319775, None, 101.727366517021, None, None, None, 99.3089468310274, None, None, None, None, None, 107.995553917997, None, None, None, None, None, None, None, None, None]"
CN1NC(=O)CC1=N,"[61.5542403370036, None, None, None, None, None, None, None, None, None, None, 74.8128779980227, 89.0278393750171, None, 96.6332484550056]"
CCOc1coc(C)n1,"[None, 62.3210563349938, 107.219952793993, None, None, None, 112.979857905004, None, None, 101.441849922028, None, None, None, None, 119.86927921591, 87.414513736024, None, None]"
Cc1c[nH]c(C)c1CCN,"[108.926149765002, None, None, None, 110.396403351999, None, None, None, 86.7995549160072, None, 89.3585366180026, None, None, 117.848072727055, 89.2010318590079, 85.7742052100277, None, None, 89.4024622480344, None, 89.0560772800528, None, 98.2528491840186, None]"
C[C@H](O)[C@H](O)C(=O)CN,"[None, None, None, None, None, None, 80.1699223310163, 81.7443424120363, 99.3409497900179, None, None, None, 103.682057052008, None, 103.286726382008, 71.4544498299055, None, 101.350233608046, None]"
O=C(O)C#CCCCO,"[None, None, 123.293595829111, None, 126.064675573106, 77.5908603411072, None, 94.9458767540925, 112.60900008612, 85.6970216031156, None, 97.779079889109, None, 92.1754245191316, None, None]"
Cc1cncn1CO,"[112.661083333024, None, None, None, None, None, 92.2406854550025, None, 88.2949088630128, None, None, 115.549507260044, 114.724332925023, None, None, None]"
C=NCc1ccco1,"[None, 58.5196068129963, 96.724864769024, None, None, None, None, None, 96.5604574110111, None, 74.13579578702, None, 118.412203318022, 118.283563973026, 117.797872007039]"
CN(CC#N)C1CCCC1,"[82.0806872360075, 73.0552252890373, None, None, 80.248988464995, None, None, None, None, None, 93.5220588330133, None, None, 81.6922591650607, None, 89.7174717660238, None, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1C[C@@H]1C(=O)O,"[85.4918261599916, None, None, None, None, None, None, 110.28094169597, None, 95.477376876999, None, None, None, 108.956270196997, None, None, 113.058924039019]"
Cc1ccc(C(=O)C#N)o1,"[114.185302694064, None, None, None, None, None, None, None, None, None, 85.636780739018, None, None, 119.041594845038, 119.425630353031]"
CCCc1c[nH]c(C)c1,"[89.6233454159761, 77.2030597789806, 107.278311131024, None, None, None, 110.462291797011, None, None, 100.344336681017, None, None, 98.0212983630325, None, 88.1041461270307, None, 118.300506716018, 91.072891206026, 86.7267638720126, None, None, 117.487255052003]"
CCc1cc(C)c(C=O)[nH]1,"[74.6961613239963, None, None, None, 109.132600226016, None, 112.044241986012, None, None, None, 99.9057078899832, None, None, 83.1750629320267, None, 117.754573886006, 87.9930770339901, None, None, 90.0111459779957, 94.2468317280026]"
CC[C@@H]1CN[C@H](C)CO1,"[89.7657899589731, None, None, None, None, None, None, None, None, 99.7212202440209, None, None, 96.7825955970209, None, None, 91.8114692990161, None, 93.8835040170281, None, 100.278448236005, None, None, 94.5028553999982, None]"
Cc1[nH]cnc1C(=O)CN,"[114.608243759995, None, None, None, None, None, None, 80.7509956650117, 81.8089758390514, None, 87.6284943050545, None, None, 95.9994643650363, 115.562057440012, 73.0596178519905, None, 98.7059106820161, None]"
Cc1cn2c(n1)CCCC2,"[108.292993184031, None, None, None, None, None, None, None, None, None, None, 90.2364217090334, None, None, 118.720937746027, 86.1092950160378, None, 97.705661336009, None, 98.142407600012, None, 91.0565759720315, None]"
CC(C)=CC1=NCCN1,"[None, None, None, 115.327369074034, None, None, None, None, None, 85.2960433520222, None, None, None, None, None, 106.734888337005, 79.3284327620006, None, 90.0575816440212, None, 89.2832355380144]"
COC(=O)C(=O)OCCO,"[None, 99.5800307189137, None, 86.8579132528598, None, 98.8728280758444, 96.8528766048792, None, 97.1954965188702, None, None, None, 98.506990328912, None, None, None, 105.434689688899]"
CCN[C@H](C)CC(=O)O,"[82.2727049899864, 83.154982644006, None, None, None, 94.7030307710279, None, 111.264875808018, 100.410225126029, None, None, 90.2100663310285, None, 92.9221602290298, None, 100.348101735043, None, None, 92.061845390026, None, 111.488896521023]"
COC(=O)N1CC(CN)C1,"[None, 99.1501870540002, None, 99.6365065290208, None, None, 84.1445643370045, None, None, None, 97.6642457420065, None, None, None, None, 98.8408251170322, 90.1987711690214, None, 98.5772713370199, None, None, None]"
CC[C@@H]1CCC[C@]1(C)O,"[87.4044735920494, None, None, None, None, None, None, None, None, 99.7074150460201, None, None, 95.4503939900315, None, None, 95.2571212180201, None, 94.673537848031, None, 95.9047105060259, None, 100.124081022038, None, None, 102.962304229042]"
CCOC1=CC(=O)NC1=O,"[90.4704825660131, 71.1789733789946, 108.851476193976, None, None, None, None, None, None, None, 101.745564278011, None, None, 95.9530286990109, None, 119.308286170042, None]"
CNC(=O)CC(C)(C)NC,"[96.3232590089322, 98.2779495439909, None, 87.6121790710243, 76.3019568549728, 77.6090581020256, None, 80.3205244910284, 79.02409089702, 92.5851878959888, None, None, 107.127708971012, 93.3237659890146, None, None, None, None, None, None, None, 92.8594093290098, 88.6513339749689, None, None]"
CO[C@@H]1CNC[C@H]1N(C)C,"[82.2476046300498, None, None, None, None, None, None, 78.3645789380086, None, None, 95.0374930680395, None, None, None, 89.4840384180068, None, 92.0925933310197, 90.3299205500113, None, None, 92.0844357140403, None, None, None, None, None]"
NCCC1(O)CCCC1,"[89.2047969130341, 84.9678561450304, 87.7954116989898, 98.4781249150205, None, None, None, None, None, 99.2712962910155, None, 90.8808734520114, None, 99.1966227200256, None, None, None, None, None, None, None, None, None, None]"
C=C(C)C(C)(C)COC,"[None, 96.2228575689717, 92.0223123230188, 75.3537907560125, None, 70.178096523989, 85.4660982910209, 83.5164278280209, 110.243291156029, None, 87.9905669980321, None, None, None, None, None, None, None, None, 93.2974106110098, None, 95.3079494469987, None, None]"
CN(CCN)C1CCCC1,"[77.4873213559763, 79.3598082119928, 74.4257049450014, 87.259519013023, 74.9873255000103, None, None, None, None, None, 92.0260773770093, None, None, None, None, None, None, 100.521294218998, None, 90.8538905650439, None, None, None, None, None, None, None, None]"
OC[C@@H]1CC=C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 92.8418390770185, None, None, 86.902466391997, None, 113.353853269023, 115.257088065998, None, None]"
CCN(CC)NCCCN,"[84.4878117600296, 62.2319500570047, None, None, 59.7175214940038, 64.250019001046, 80.2935416039895, 80.8275517629254, 86.4901929790392, 100.013639438032, None, None, 91.9514038060551, None, None, None, None, None, None, 86.6345200490315, 89.5091387780504, None, 97.5657268290412, None, 89.7871252650263, None, 97.2111842440089, None]"
COCc1ccc(O)cn1,"[83.4279490589946, 75.0613715620374, 95.675042212035, None, None, None, 112.777800007015, None, None, None, 95.3104594830281, None, None, 82.8851537740452, None, 112.521776335055, 111.032069969035, 87.2306535990245, 104.790237946028]"
CNCc1nc(C)oc1C,"[83.7787265900007, None, 101.380354040005, None, None, 112.57574210899, None, None, 114.270643917991, None, 91.3276598600248, None, None, 93.4392276449014, 79.4294617109953, None, 89.1614987920007, None, None, 87.0210655930186, None, None]"
Cc1nc(CN)c(C)o1,"[112.48475330397, None, None, 102.447746849021, None, None, 113.938691657009, None, None, 89.4520354590162, None, None, 80.1253691920218, None, 100.262760511009, None, 86.8629333250255, None, None]"
NCCOCCCO,"[88.7115748390309, 82.6347776830353, 88.1286189780046, 88.0495528440258, 88.587955566022, 89.224877201019, 97.3172332649909, 99.9395933760047, None, 89.5693796420053, None, 96.8673093120211, None, 94.6641252130191, None, 99.3635401140322, None, 92.3128489900343, None, 106.473844593022]"
CCO[C@H](C)C(=O)CC,"[88.0319825919989, 84.9540509469939, None, None, None, None, 82.921549295989, 83.4404992390343, 101.202141484027, None, None, 94.1928659540318, None, None, 100.616048078009, None, None, 88.3174991870271, None, 100.295390979034, None, None]"
CCOC(=O)[C@H](C)N=O,"[None, None, None, None, None, None, None, None, 101.621317496003, None, None, 96.3081987930059, None, None, 99.3786003300299, None, None]"
CCOCC1=NNC(=O)C1,"[88.4718664010297, 86.9307042969614, 69.5355273079705, 100.670641361014, None, None, None, None, None, None, 101.323250721007, None, None, 94.4011989420052, None, 78.0514519470144, None, 100.994436005052, 78.3934443520427, None]"
CCCc1c[nH]cc1C,"[88.7360476900404, 76.5868459410026, None, None, None, None, None, 108.634985589023, None, 100.038112289041, None, None, 97.7338992410447, None, 87.280226810042, None, 117.708138220052, 93.5245688690426, 117.767751575044, 89.3823819600494, None, None]"
CCc1cc(C)c(C)[nH]1,"[None, 107.904565112977, None, None, 108.180669072993, None, 110.037468204014, None, None, 99.4978270400142, None, None, None, None, 117.301512388008, 88.8100937519962, None, None, 84.7952911700024, None, None, 86.4650926190312]"
Cc1ccc(C)n1O,"[112.378076774026, None, None, None, None, None, None, None, 86.2573871400562, None, None, 117.343555491045, None, None, None, None, 72.9673740290451]"
CCC[C@](O)(C#N)CC,"[88.2051750759896, 89.6678985550063, None, None, None, None, None, 91.5140300329823, None, None, None, 95.8902777990266, None, 98.4379643390149, None, 105.511245787027, 98.1894707750359, None, 99.2405483500217, None, None]"
C=C[C@H](C)[C@H](C)C(C)=O,"[None, None, None, None, None, None, 84.0943636169529, None, 109.630842372006, None, 105.795507363987, None, 100.870816732008, None, None, None, 99.8285242829997, None, None, 94.7764493239852, None, None]"
CCC[C@H](O)[C@H](O)CN,"[89.5235714849783, 89.5725171869974, None, None, None, None, None, 90.3550209100193, 100.083292936999, None, None, 97.3021730490289, None, 98.8728280760227, None, None, 104.90256205703, None, 106.330772541027, 90.6367724510213, None, 99.6019935340009, None]"
CCC[C@H](N)[C@H](O)CO,"[87.9560540030122, 87.1183294879514, None, None, None, None, None, 96.4437407369847, 99.4156233610078, None, None, 95.7152027880049, None, 97.2149492979995, None, None, 98.8521202790037, None, None, 105.474850265012, 92.3404593860003, None, 103.540867527008]"
Nc1cncc(C=O)c1,"[107.806046200012, None, None, None, None, 99.4940619859881, None, None, None, 95.3123420100233, None, None, None, None, 113.285454788018]"
C[C@H](N)Cc1ccoc1,"[None, None, None, 109.04223893003, None, None, None, None, None, 100.356886861021, None, None, None, 98.9380890120363, None, 88.8596669630137, None, 117.306532460031, 117.61401187004, 117.748298796022]"
CCC[C@H](C)C=C(C)C,"[88.8358216209669, 88.5754053859823, None, None, None, None, 97.7131914439543, None, 100.018659510019, None, None, 96.89993978001, None, 97.5086235100071, None, None, 100.632363312003, None, None, 106.379090734012, 87.3316825480191, None, None, None, None, None]"
CO/C=C/C(C)(C)C,"[None, 99.2844739800892, None, None, 73.2704608760646, None, None, None, None, None, 107.295881383123, None, 100.930430087107, None, None, None, None, None, None, None, None]"
CC(C)CO[C@H](C)ON,"[88.9895613260068, None, None, None, None, None, None, 55.7792750100307, None, None, None, 96.242937857028, None, None, None, 95.454159044022, None, None, 102.553168361041, None, None, 82.3737339390167, None]"
NCCCC1CCNCC1,"[86.6062821439958, 80.2063178529957, 88.0859483659696, 86.9219191710193, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCNC[C@@H]1C[C@@H]1C,"[89.3478689650295, 80.2527535189855, 83.902973372008, 80.943640927989, None, None, None, None, None, 100.09270557201, None, None, 97.191103956024, None, 90.4008290670106, None, 94.4576747520053, 88.4681013470035, None, None, 107.391890260023, None, None, 97.6366353460049, None, None]"
O=c1cc[nH]c(CO)c1,"[None, None, None, None, None, 101.898676474017, 86.567376585987, None, None, 114.826616892014, 110.991281884031, None, None, None, 103.075883358041, 114.587535963012]"
CC(C)[C@H](O)CCN,"[None, None, None, None, None, 84.7758383910158, 89.4570555310035, None, None, None, 96.4286805210228, None, None, None, None, 106.249196371019, 98.7115582630019, None, 91.3722129990193, None, 99.2876115250099, None]"
C=C[C@H](N)C(C)(C)O,"[None, None, None, None, 83.3463728890222, None, 98.5396207970079, 109.290732494044, None, 105.542621237019, None, 99.5354775800262, None, None, None, None, None, None, None, 106.58365866803]"
CNC(=O)N(C)C(=O)C#N,"[None, None, None, None, 103.898547656997, None, None, None, None, 93.2415623100081, None, None, None, 100.058192577026, None, None]"
C=C(C)/C=C(/C=O)CC,"[None, 82.3316908360158, 110.685057491984, None, 92.8154836990137, None, None, 75.3757535710283, 108.927404782999, None, 88.7649131040032, None, None, None, 89.9615727670139, 86.3144904590191, None, 99.9471234840213, None, None]"
COCCCOCC(=O)O,"[85.2376850150269, 85.89029437502, None, 88.8163688420517, 87.3178773499827, 80.8746149379849, 89.2775879570286, None, 109.678533056028, 95.6970050270152, None, None, 93.4015771050321, None, 95.3148520460526, None, 90.0682492970299, None, 85.7817353180087, None, None]"
CCn1nncc1C(=O)O,"[85.9894407969837, 104.280700637995, None, None, None, None, 116.498300867932, None, 112.25320248302, None, None, None, None, 91.6809474270246, None, 118.194457695037, 114.758218410973]"
CCn1nnnc1C(N)=O,"[87.3021896250223, 109.584406705981, None, None, None, None, 112.61590268496, 111.048385202994, None, None, 101.941347086016, None, None, 92.7778331589661, None, 121.719175748019, None]"
CC[C@H](N)COCC(C)C,"[90.8087099169796, None, None, None, 87.0298507190321, 87.1151919430307, 84.5461700969893, 89.1332608870006, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(CO)CCCCN,"[82.0229564080106, None, 83.040776006009, 95.6041336950357, 85.3600492700389, 86.2931551530729, 87.166020172045, 81.0540825120312, 86.4970955780574, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1CCN(N)CC1,"[83.4856798869915, 86.2944101709984, 82.4207971139692, None, None, None, 64.6164842570125, None, None, None, 95.2903791950431, None, None, 90.9360942440147, None, 97.0166564540364, None, None, None, None, 76.6803447820162, None, None, None, None, None]"
CCc1cnc(N)nc1C,"[None, None, None, None, None, 112.282695406017, None, None, 98.7040281550209, None, 99.4752367160356, None, None, None, None, None, 104.390514713039, None, None, None, None]"
CC(=O)CCCCCCN,"[85.0349996079679, None, 83.9356038399613, 83.2516190299761, 88.0752807129966, 87.7998042619787, 87.3429777099906, None, 86.5661215679902, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@]1(C)O[C@@H]1C,"[None, None, None, None, None, None, None, 95.6505693609898, None, None, 99.1508145629986, None, None, None, 98.5270706170039, None, None]"
CC(=O)c1noc(C)n1,"[None, None, 99.0999863340199, None, None, None, 115.464793545008, None, None, 93.8119679910304, None, None, 93.1499459960254, None, None]"
CCO[C@]1(C)O[C@@H]1C,"[87.8073343699953, None, None, None, None, None, None, None, 101.411101980999, None, None, 93.7749449600169, None, 99.1865825760153, None, None, None, 98.5521709770119, None, None]"
CCc1ncccc1N,"[78.7605371170433, 96.8622892399624, None, None, None, None, None, 105.925401727016, None, 98.6544549440034, None, None, 86.2266391990269, None, 106.928788618015, 111.973960978011, 111.011989681015, 91.5071274339997, None]"
COCC1(COC)CCC1,"[84.4689864900058, None, 87.1227220510117, None, None, None, None, None, None, None, 95.2106855519946, None, None, 94.2901298490003, None, None, None, None, None, None, 99.2411758589845, None, 97.8073177939663, None, None, None]"
CC[C@]1(C(=O)O)CCO1,"[None, None, None, None, 112.214296925011, None, None, None, None, 100.396419928028, None, None, 98.5559360310381, None, None, 101.165745962012, None, 97.1923589740208, None]"
CCC1=CC[C@H](C)O1,"[76.8246718520085, 107.159711930003, None, None, None, None, None, None, 100.813713413045, None, None, 84.9264405510279, None, 116.604977398019, 82.0110337370406, None, None, 101.680930851031, None, None]"
OO/N=C/c1ccco1,"[30.7234681489768, 39.1628366899286, None, None, None, None, None, None, None, None, 103.634993876984, None, None, None]"
CCc1ccn(C(C)=O)c1,"[78.2440972099561, 107.087548394971, None, None, None, 85.9204148069796, 90.4679725299838, None, None, None, 100.123453513004, None, None, 86.8572857439684, None, 117.02854597302, 116.835273201008, 97.2093017170137, None, None, 117.213661128016]"
CCC(=O)[C@@H]1C[C@@H]1C,"[84.6873596220252, 83.669540023991, None, None, None, None, None, None, 100.307941159038, None, None, 89.6070301820173, None, None, 110.458526743021, None, None, 97.3479812060203, None, None]"
CO[C@H](C)CCC=O,"[86.2191090909745, None, None, None, 83.162512751987, 85.2232523079919, None, 94.5154055800022, None, None, None, 100.265270547003, None, None, 98.3783509839871, None, 89.1740489720047, None, 88.7454603250167]"
CCOC(=O)CN(N)N=O,"[90.9555470231439, None, None, None, 81.4261953491618, 64.1816205201117, 56.7079883301472, 33.2724097071045, None, 101.609394825141, None, None, 96.5949704061023, None, 83.6783251501115, None, 82.5839494541637, None]"
CCNOC(C)C,"[86.0816846200718, 69.1891423400603, 56.9866023260858, 56.7738767750878, 87.9453863500748, None, 101.059696941102, None, None, 93.8257731891026, None, 79.0335035321032, 94.9044611601257, None, None, None, None, None, None]"
C[C@H](CO)C1CCC1,"[None, None, 94.9690945869982, None, None, None, None, None, 98.8991834539919, None, None, None, 93.352631403013, None, 101.737406660996, 95.4767493680006, None, None, 98.8602778960188, None, None, None]"
C[C@H](O)C[C@H](C)CCN,"[None, None, None, None, None, None, 80.4171608769985, 85.5564595870068, 98.3419554620076, None, None, None, 103.919882963014, 92.1496966500182, None, None, 99.8529971340093, None, None, 91.4217862100012, None, 88.4040954289868, None, 98.375213438995, None]"
NCC(=O)c1ccc[nH]1,"[82.1359080280107, 80.3456248510364, None, None, None, None, None, None, None, None, None, 73.4373782700355, None, 117.232486398004, 117.97106449103, 117.850582763013, 99.8988052910363]"
COCC(C)(C)CC(=O)O,"[87.0593436419933, 87.0204380839845, 82.2093265809681, 86.0415240439949, None, 82.4923331400026, 94.516660597999, None, 109.263749607005, 94.3760985820329, None, None, 95.2834765960249, None, None, None, None, None, None, None, 92.2814735399709, None, 111.46756121497]"
CN(C)C[C@](C)(O)C(N)=O,"[79.0661339999852, None, 84.96973867199, None, None, None, None, 108.170001419985, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)[C@H](CC)N=O,"[90.6060245100276, None, 98.5691137199691, None, None, None, 88.1876048239983, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(CC#N)c[nH]1,"[111.070975527008, None, None, 101.40670941801, None, None, None, None, None, 87.728895744908, None, None, 118.331882166011, 79.8800131730348, None, 118.409693281993, None]"
C=CCC(C)=C=O,"[None, 88.6745518080173, None, None, None, None, 109.672885475007, None, 106.945731361008, 76.2925442199965, None, 89.5449067909958, None, None]"
C=CCCCCNC(C)C,"[None, 99.2317632240083, 74.267572677044, 88.0972435280124, 79.6478348430146, 82.7345516139974, 81.6596286970005, 81.6263707200131, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(O)[C@](C)(O)CO,"[None, 110.725845576988, None, None, None, None, 98.4134914879697, 112.36991915701, None, 83.8916782100009, 100.980003298017, None, None, 105.294755182003, 94.3698234920131, None, 105.632355024007]"
CNOCC[C@H](N)C(=O)O,"[78.438625, 58.4386581519867, 56.0603990419987, 88.1913698779888, None, None, None, None, 111.249188082986, 94.3152302090082, None, None, 78.2886503490219, 94.4507721530227, None, 96.8472290239648, None, None, 101.82651293902, None, None]"
C#CC[C@H](C=O)OC,"[None, 123.683278917983, None, None, None, None, None, 132.01408840203, 88.9795211820321, None, None, 87.434594024009, 95.4397263370227, None, None]"
C=CNC(=O)COC,"[None, 116.11614788704, 88.6268611240307, None, 86.372221287016, 82.8631909589937, None, 111.481366413007, None, 109.830390234002, 98.7140682990312, 87.0574611150338, None, 96.4092277420005, None, None]"
C#CC[C@H](CO)OC,"[None, None, None, None, 96.6721540130144, None, 84.7463454679832, 131.789440180027, 88.289261282027, None, None, 94.0454013390118, None, 105.584036831022, 95.1460521250151, None, None]"
COC(=O)/C=C(\N)C1CC1,"[None, None, None, 117.663585081021, None, 111.99466877503, None, None, None, None, None, None, None, 114.189067748019, 103.341319665048, None, 97.7433118760566, None, None, None, None]"
CCCOC[C@@H](C)C(=O)O,"[90.4679725300195, 85.4290752600073, 88.0395127000155, 87.0273406830028, None, None, None, None, 110.774791278971, 99.283218962021, None, None, 97.7332717320106, None, 93.5904573140546, None, 94.1351351260349, None, None, 101.524681110033, None, None, 111.569217673035]"
Cc1cn2cnc(N)c2o1,"[None, None, None, None, None, None, 108.589804940995, None, None, None, None, None, None, None, None, None, 85.6681561890458, None]"
CC(C)N(C)CCN(C)C,"[81.027099624921, None, 76.5090348249493, 77.7941732569506, 75.9467867609064, 69.632791202939, 77.9410103629366, 79.4313442379548, None, None, None, None, 90.1887310249041, None, None, None, 89.7557498149628, None, None, 89.5311015929593, None, 90.6562252299365, None, 91.8083317539527, None, None, None, None, None]"
CO/N=C/c1nccn1C,"[74.25502249704, 54.0498602060097, None, 121.365260672021, None, None, None, None, 80.6813421660092, None, 96.6037555320444, None, None, None, 115.540094624997, None, 94.2970324480542, None, None]"
Cc1cnc(CC#N)[nH]1,"[112.521776334877, None, None, None, 101.309445523006, None, None, None, None, 88.4869266170274, None, None, 116.122422977024, 79.6221069740083, None, None]"
CONCCCCO,"[55.4046521369778, 55.7416244699831, 72.8399897019743, 86.342100854985, 91.8830053249781, 88.8251539679938, 98.9117336339959, 95.1215792740056, None, None, 80.1115639939853, 94.011515853026, None, 96.1042583679858, None, 97.3925343450148, None, 92.2080549870135, None, 107.009109769991]"
CCCNc1cccn1C,"[None, 81.3496392509627, 61.3402597679732, None, None, None, None, None, 63.4053918870383, None, 99.0667283569969, None, None, 97.3674339850068, None, 91.3226397880018, None, 75.8733682080204, 117.555653533009, 117.18981578604, 117.032311026974, 92.3567746200304, None, None]"
CC[C@H](C)[C@H](N)O,"[87.2777167740484, None, None, None, None, None, 99.1734048870129, None, None, 95.5903284970349, None, None, 98.7328935690193, None, None, None, 99.3459698620409, None, 103.764260731015]"
C=CCCn1ccnn1,"[None, 99.9019428359927, 70.6662985259692, None, None, None, None, None, None, 109.069221817033, None, 106.449371742013, 84.7400703780348, None, 92.5839328780276, None, 119.928892571009, 117.911451136038]"
COC(=O)[C@H](CN)C(C)C,"[None, 99.6038760609962, None, None, None, 85.9850482339948, None, 87.1986506399983, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1CC(=O)C=C(N)C1,"[89.3572816000058, None, None, None, None, None, None, 108.442967835045, None, None, 99.6308589479994, None, None, 97.0863099530389, None, None, None, None, 113.406564025033, None, None, 88.2873787550318, None]"
CNCCCN1CCC1,"[82.2501146659721, 82.8926838819906, 80.649966716017, 81.3163812740467, 81.5102815549852, None, None, None, None, 91.6062738560348, None, None, 92.7050421150072, 90.1887310250111, None, 97.4113596150029, None, 90.6932482610214, None, 93.0338568310331, None, 100.932940122994, None, None, None]"
CCN1CCC(NC)CC1,"[80.9913316120469, 80.5859607980003, None, None, None, 82.8663285040214, 82.6184624490052, None, None, None, 99.3152219210472, None, None, 90.5821791680521, None, None, None, None, None, 90.9536644959346, 93.9657076960346, 90.350628347066, None, None, None, None, None, None]"
CNC(=O)C1CNC1,"[98.1537027619835, 99.8071889769466, None, 89.7657899590088, None, None, None, None, 92.5305946130196, None, None, 107.455896178004, 94.1677655939882, None, None, 93.6858386820278, None, None]"
CN1CC(N(C)C)C1,"[80.6807146569751, None, None, 84.0033748120042, 79.9810421220295, None, None, None, 91.9194008470289, None, None, None, None, 93.3105883000478, 92.0154097240362, None, None, None, None, None, None, None]"
Cc1ccoc1C[C@H](C)O,"[109.930791674033, None, None, None, None, 112.257595046044, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCCn1nccn1,"[None, None, 69.9289754510116, None, None, None, None, None, None, 109.805917383028, None, 106.295632037044, 85.7252595080443, None, 91.968346549048, None, 117.907686082047, None]"
COc1ncc(C(=O)O)o1,"[61.7330804020158, 114.839167071983, None, None, None, 116.083517418909, None, None, None, None, None, None, None, 117.751436340978, 114.022777862975]"
C/C(O)=C1/NC=CN1C,"[None, None, None, None, None, None, None, None, None, 78.5917371960058, None, None, None, None, 97.2889953599908, 94.5725088990007, 88.6048983090149, None, None]"
COC[C@@H](N)C(C)(C)C,"[85.6769413149879, 85.6418008110053, None, None, None, 86.3853989759827, None, None, 95.3656802750313, None, None, 94.3346829880305, None, None, 101.587432010018, None, 99.5128872560119, None, None, None, None, None, None, None, None]"
CCc1coc(O)c1,"[78.8358381969959, 107.999318971988, None, None, None, 119.249927833011, None, None, 100.26087798405, None, None, 87.3436052190247, None, 119.025907120042, 67.1622882700412, 119.683536552058]"
COC1CC(CO)C1,"[None, 88.3607973079891, None, None, 86.9212916619852, 94.3328004609996, None, None, 95.277201506005, None, None, 94.4695974230109, None, None, 97.4948183120062, 92.9648308409934, None, 102.964814265, None, None]"
CC1(C)C[C@@H](CO)[C@@H]1O,"[89.6358955960157, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.307941159002, None, None, 93.7912601940113, None, 103.875957333018, None, 100.349356753005]"
C=C=CCOCC=O,"[None, None, None, 72.9811792270102, 76.014557732985, 78.7398293199529, None, 90.4453822060051, None, 90.1899860430079, 82.8788786839897, None, 79.1803406380179, None, 86.2548771039912]"
OCCCn1nccn1,"[98.6387672190073, None, 87.3059546789771, None, None, None, None, None, None, 107.819223889014, 93.6588557950246, None, 98.9851521870245, None, 93.6783085740112, None, 118.190065132012, None]"
COc1cc(CO)n(C)n1,"[None, 107.470956394002, None, None, 106.379090734012, 83.8577927240151, None, None, None, None, 97.3705715300346, None, None, 120.002938633036, 84.3723501040358, None, 104.561197161036, 92.0756505879911, None, None]"
CO[C@H](C)C(=O)CC(C)=O,"[86.907486464127, None, None, None, None, 77.7766030051376, 77.3241690160672, 86.1205901781163, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC[C@H](O)CO,"[84.5813106010076, 86.6527178099855, 86.1858511139872, None, None, None, 98.8935358729705, 93.3946745060139, None, None, 94.8523779130075, 91.6238441079904, None, 98.6142943679977, None, None, 108.098465393987, 93.7473345640152, None, 109.061691709016]"
COCCCNN,"[82.2714499719896, 85.7478498320229, 85.6261130860092, 81.9401252200057, 66.9778006240076, 67.7960723600105, 95.20064540802, None, None, 93.717841641054, None, 98.1762930860335, None, 88.7573829960222, None, 78.770577261018, 80.9907041030128, None]"
C=Cn1ccc(C=O)c1,"[None, 99.2819639439885, None, None, None, 106.952006450957, None, None, None, 111.095448377982, None, 108.655693386007, 118.320587004003, 118.196340221996, None, 117.939061532004]"
OCC[C@H](O)CC1CC1,"[97.8267705730242, 89.691116388019, None, None, None, 99.3842479110156, None, None, None, 104.78961043703, 92.0605903720292, None, 99.536732598023, None, None, 105.541366219022, 98.2271213150479, None, 104.43632287003, None, None, None, None]"
CNCCC(C)(C)O,"[83.387788482989, 85.276590573, 84.6202161590163, 87.2814818280032, 83.2133409810014, None, 100.178674305007, 92.8110911359892, None, None, 93.4448752259941, 90.1912410610047, None, 99.1037513880104, None, None, None, None, None, None, None, 106.761871224009]"
CC[C@@H](C)COCOC,"[89.3955596490161, None, None, None, 85.897824483001, 88.9638334569647, 89.1596162650055, 84.2129628179745, 99.6333689839931, None, None, 97.4465001190212, None, None, 100.473603534976, None, None, 95.2596312540137, None, 95.6260965100159, None, 95.4974571650197, None, None]"
CN1CCN(CN)CC1,"[83.2735818450276, None, None, None, 79.0786841799892, 82.3097280209999, None, None, None, 91.9081056850218, None, None, 92.0317249580307, None, 92.0806706600141, None, 90.7478415439906, None, 99.972851352992, None, None, None, None, None]"
CCC1(N)CNC1,"[None, 84.8643171599351, 90.1510804849991, None, None, None, None, 99.6038760609962, None, None, 97.3272734090012, None, 98.8094496670044, None, None, None, 93.8082029370042, None, None]"
CCC1=NN(CC)C(=O)C1,"[73.4681262109935, 103.674526943992, None, None, 88.7197324560103, 83.4041037170191, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1=NN(C)C(=O)C1,"[85.4642157639543, 68.412913706987, 100.525686781952, None, None, 89.9314523350186, None, None, None, None, 96.2103073889677, None, None, 77.6931443079917, None, 92.7991684650193, None, None, 77.3699771730228, None]"
C=Cc1coc(=O)o1,"[None, 128.361986022048, None, None, None, None, None, None, None, None, None, 120.782932320029]"
Cc1cnc(CO)c(N)n1,"[101.716071354978, None, None, None, 97.6165550579842, 85.7039242019911, None, None, None, None, 90.6656378650198, None, None, 109.234884193043, 78.1455782970265, None, 104.012126785995, 96.1393988720041, None]"
C[C@@H]1OCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.5713744099913, None, None, None]"
COc1ncc(N)cc1C,"[65.3017240849589, 104.21606721098, None, None, None, 105.341818356991, None, None, 106.10675182795, None, 96.9419828830109, None, None, 106.798266745988, 88.697142131996, None, 111.408575369012, 89.2286422550095, None, None]"
NNc1cccc(N)n1,"[62.2426177100134, 85.6530959730125, None, None, None, None, 106.781324003031, None, None, 78.8264255620197, None, 72.9127807460402, 112.007218955034, 109.848587995027, 113.469942434015, 94.0912094960388, None]"
CCc1ccc(C(C)=O)[nH]1,"[75.5602412169906, 108.688951362959, None, None, None, 110.811186800951, 87.6247292509927, None, None, None, 99.9094729440094, None, None, 84.0993836890115, None, 117.730101035032, None, 95.0582008650229, None, None, 96.2962761220003]"
Cc1nccc(CO)c1C,"[99.0297053259834, None, None, None, None, 97.1352556550223, 84.8260391109961, None, 103.087178520012, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1ccc(OC)nc1,"[64.0843566249649, 101.827767957017, None, None, None, 104.276935584005, 72.0813313210349, None, None, None, 96.7894981960392, None, None, 112.760229755024, 113.420369223034, None, None, None, 108.173138965048]"
CN1C=C(C=O)CCC1,"[74.7369494089647, None, None, 106.997814607984, None, None, None, None, None, 89.6208353800181, None, None, 109.864275719987, 88.7598930320159, 85.8833917760017, None, 98.1530752530208, None, 88.7027897130174, None]"
CCN(C)CCCNC,"[81.0842029439908, 77.8035858919982, 77.751502644987, 77.976778375989, 79.8216548360395, 79.9358614740008, 83.1976532560053, 82.6598780430076, 99.3716977310117, None, None, 90.6223397440221, None, 91.4876746550132, None, None, 90.8093374260137, None, 96.6476811620405, None, 90.5413910830124, None, 93.09158765903, 91.3602903280138, None, None]"
COC(=O)Cn1nccn1,"[95.3286572439821, None, None, 84.5762905290202, None, None, None, None, None, None, None, None, None, 91.1827052809984, None, 117.996164851073, None]"
C[C@H](O)CCN1CCCC1,"[None, None, None, None, 81.0233345709661, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@](O)(CN)C1CC1,"[None, None, None, 91.6382768150253, None, None, None, None, 101.444987467021, None, None, 108.394022133025, 94.1847083370167, None, 99.5436351970056, None, 106.504592534016, None, None, None, None]"
O=C(O)CC1(CO)CC1,"[None, 110.512492517027, 91.7430708180104, 92.1095360740126, 94.0290861050173, 93.5622194090189, None, None, None, 109.591309305035, 89.3315537310351, None, 89.0221917940314, None, 104.482131027022, None, None, None, None]"
CCOC(=O)/C(C)=N/NC,"[89.5737722050299, 92.5349871760085, None, None, 95.9881692029935, None, None, 68.2277985519906, 74.9038668030426, 101.407336927044, None, None, 95.6035061860373, None, 85.9524177660415, None, None, 86.5046256860384, 89.9515326230392, None, None]"
C=C1CN1CCCO,"[None, None, None, 72.8155168510004, 88.1399141400474, 89.1740489720047, 97.848105879006, None, 109.622684755027, None, 100.801163233041, None, 95.5771508080325, None, 98.8903983280497, None, 92.4151329570258, None, 105.36503619004]"
CO[C@H](CN)CCN,"[83.1499625719117, None, None, 88.1141862710053, None, 82.219366725014, 86.2247566719959, 94.4495171349902, None, None, None, 90.7986697730049, None, 101.581156919998, None, 98.8050571040155, None, 90.8902860869876, None, 100.798025688013, None]"
CCn1cc(C)ncc1=O,"[83.6820902040307, 80.4384961830159, None, None, 104.367924389024, None, None, None, None, None, 101.672773234016, None, None, 93.9719827860544, None, 110.939198636949, 89.3911670860629, None, None, 106.341440194036]"
CCn1cccc1CO,"[83.7536262300284, 78.4122696219952, None, None, None, None, 107.59332064905, 82.1095526500059, None, 100.410852635028, None, None, 90.8946786500479, None, 117.563811150024, 117.548123425028, 117.315317586045, 84.3284244740397, None, 105.570231633021]"
CCc1ncccc1CN,"[79.1985383989719, 95.9373409739791, None, None, None, None, None, 93.9186445210108, 75.4146591290014, None, 99.2342732600019, None, None, 86.5096457580257, None, 105.874573498037, 112.299010640011, 110.057548492034, 78.2503723000473, None, 99.3484798980346, None]"
Cc1cc(CN)nc(C)n1,"[99.7400455140091, None, None, 91.4161386290154, None, None, None, None, None, None, 92.0022320350338, None, None, 113.294239914031, None, None, 100.745942441002, None, None, None, None]"
CC(=O)NC[C@H](C)C#N,"[90.6217122350237, None, 99.7827161260084, 99.1809349950296, None, None, None, None, 97.3605313860242, None, None, 107.598968230035, 94.54678103003, None, None, None, None, None]"
CNC(=O)N(C)CCO,"[92.5211819780077, 95.3054394109694, None, 90.4183993190376, 85.1699140430196, 87.8286696760128, 80.9248156580009, 97.7520970019987, 93.4900558740228, None, None, 102.157837691004, 90.314860333978, None, None, 92.6203284000071, None, 90.2721897220144, None, 104.179044180002]"
CC[C@]1(O)CCNC1,"[None, None, None, None, None, None, None, None, 99.846094534991, None, None, 98.2528491840186, None, None, 97.0411293050103, None, 89.4771358189885, None, 93.0740174070031, 89.4821558910115, None]"
CN1CC[C@](N)(CN)C1,"[78.780617404957, None, None, None, None, None, 88.0771632399918, None, None, 91.4820270739918, None, None, 90.299800118016, None, 97.2689150720059, None, 100.024934600003, None, 89.91450959199, None, 99.6616068889931, None, 88.902337575013, None]"
CN(O)C(=O)CCCO,"[81.7688152630101, 72.2225208459995, 79.6955255269299, None, 91.8761027260312, 90.8174950429931, 90.335568130997, 99.1752874140082, 92.9711059310132, None, None, 74.6290178610232, 95.020550325011, None, 99.0748859740476, None, 93.6538357230016, None, 106.266139114012]"
C=C(COC)C(=O)O,"[None, 100.892779547024, 73.5051492420071, 89.5900874390244, 105.688830834007, None, None, 111.320096600021, None, 80.1843550380155, None, None, None, None, 114.063565948015]"
CC(C)OC1CNC1,"[85.3663243599874, None, 84.5813106010076, 89.3597916360351, None, None, None, None, None, None, None, 92.7075521510366, None, None, None, 94.9885473660204, None, None, 92.850624203032, None, None]"
COC(=O)C(=O)NC1CC1,"[None, 102.030453364005, None, 86.3778688680017, None, 96.9106074329474, 111.765627989967, None, None, None, 98.2773220349925, None, None, 104.424400198882, 100.359396897015, None, None, None, None]"
CNCc1ccn(C)n1,"[82.9196667689938, 73.6651640370311, 99.3064367949981, None, None, None, 94.9935674379007, None, None, 91.407981012036, None, None, None, 79.35918070303, None, 119.719932074037, 117.521768047023, 93.0338568309261, None, None]"
O=C1OC[C@H](C(=O)O)O1,"[None, None, None, None, None, None, 110.478607031006, None, None, 95.5652281369912, None, None, None]"
C=CCCCN(C)C#N,"[None, 98.154957780016, 74.1583861110343, 83.3482554160175, 76.9489186340158, 76.1802201089948, None, None, 109.703005907038, None, 105.948619560029, 83.6594998800164, None, 97.0593270660357, None, 92.7244948940294, None, 92.7464577090453, None, None]"
CCN(C)CC(C)=O,"[82.1741860770211, 78.6500955330011, 78.5823245610296, 72.7276655910082, 75.1969135060162, 83.2986822050356, None, 99.369187695018, None, None, 91.1864703350246, None, 92.0380000480505, None, None, 80.2929140950268, None, 94.2060436430342, None, None]"
COc1c(NO)c(=O)c1=O,"[57.2269382729784, 108.597335048976, None, 95.5244400520229, 51.1401009730082, None, None, None, None, None, 97.959174972011, None, None, 80.1134465211232, 76.7650584970163]"
CC[C@@]1(C(C)=O)CC(=O)O1,"[91.0208079590148, None, None, 87.9610740750352, None, None, None, None, None, None, 100.253347876033, None, None, 97.6824435030319, None, 93.9531575160663, None, None, 98.8464726980179, None]"
CCCc1nonc1N,"[88.8433517289835, None, None, None, None, None, None, 114.024660390042, None, None, None, None, 96.2385452940391, None, 88.3488746370192, None, 93.9305671920163, None]"
CC(C)C(=O)[C@@H]1O[C@@H]1C,"[75.8488953570109, None, 80.3581750309334, None, None, None, None, None, None, None, None, None, 83.8383399449929, None, None, None, None, None, 98.8276474279941, None, None]"
C1=C2NCCN=C2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 108.610512738014, 84.7519930490403, 89.8505036740446, None, 81.4406280560183, None, 88.5390098640385, None, 97.5004658930277, None, 75.4221892370181, None]"
C=C(C)CCCC(C)(C)C,"[None, 98.3017948860377, 96.4098552509989, 74.4878283360229, 87.0078879040162, 83.9719993620478, 85.8645665060493, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCN=O,"[89.0636073879982, 88.0947334920188, 87.4653419650027, 57.1139866529782, 39.4044276549963, None, 100.269035601029, None, None, 96.7932632500297, None, 97.6435379450231, None, 95.2382959480319, None, 66.1287809470467, None]"
CC(C)COCOCCN,"[89.4539179860115, None, 85.2326649430395, 86.5905944190354, 89.196639296019, 90.1987711690571, 87.0141629940361, 80.7177376880243, 88.6375287770395, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(CN)CN,"[84.7463454680189, 85.3399689820183, 73.1349189319787, None, None, None, 91.5341103210386, None, None, 94.2932673939924, 91.0710086789951, None, None, None, None, None, None, None, None]"
OCCC1=CCNCC1,"[96.9043323430346, 75.3199052700267, 101.477617935045, None, None, None, None, None, None, None, 92.7797156860327, None, 88.4210381720153, None, 108.03885203903, 74.7927977100377, None, 94.1658830670286, 90.900953740032, None, 85.5288491910408, None]"
CC(C)OC(=O)C[C@@H]1CO1,"[89.0077590869965, None, 95.5106348539864, 102.780326618966, None, 90.0914671300069, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCNCCNN,"[87.3172498409842, 74.9139069469816, 82.1120626859996, 81.0885955070154, 74.1878790339955, 65.9957490389902, 64.681117683992, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)CN1CCCC1,"[None, None, 99.2951416330266, None, 81.4174102229699, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCCCCC(N)=O,"[None, None, 77.8412364320101, 89.8417185480311, 88.9010825569805, None, 87.8556525630517, 101.580529411035, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Nc1ccc(CO)nc1,"[106.889883060006, None, None, None, 98.4040788529935, 86.1626332809744, None, None, None, 92.1540892130071, None, 111.340804397005, 111.881717154995, 78.9726351590072, None, None, 106.505847552013]"
COC(=O)CC1=COCC1,"[None, 100.422775305998, None, 77.609685611024, 104.282583165026, None, None, None, None, None, 98.2955197960178, None, None, 75.4102665660125, None, 114.183420166926, 92.4490184430472, None, 83.0188131910288, None]"
CN(C)C(=N)N1CCCC1,"[80.8488870690142, None, 91.1256019620356, None, 90.8388303490105, None, None, None, None, None, 91.4192761740075, None, None, None, None, None, 96.3351816800091, 88.6914945510459, None, 96.8704468570132, None, None, None, None, None]"
CC[C@H](C#N)C(=O)C(C)C,"[91.0634785710141, None, None, None, None, None, 83.2484814850197, 77.5086566619937, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNc1cncc(N)c1,"[75.9725146299841, 101.980252644025, None, None, None, None, None, None, None, None, None, None, 90.3650610540296, 105.570859142019, 106.146912404027, None, None, 112.147780971036]"
NCC1(CN)CNC1,"[None, 83.7078180730371, None, None, None, None, None, None, 99.4357036490284, None, 89.0353694830338, None, None, None, None, None, 93.7197241680136, None, 94.1784332470326, None, None]"
CCC[C@H](CN)OCC,"[88.1919973869516, 88.0119023039782, None, None, 87.2206134550142, None, 84.7501105219737, 86.1375329210021, 100.136003693008, None, None, 96.0666078280095, None, 96.732394877005, None, None, 90.0469139910124, None, 99.0692383929906, None, 92.404465304017, None, 101.214064154997, None, None]"
C=C(C)C(=O)[C@@H]1O[C@@H]1C,"[None, 97.0750147910317, 92.3015538279558, None, None, None, None, None, None, 108.959407742025, None, 89.4758808010274, None, None, None, None, 98.649434872016, None, None]"
CCC(=O)C1CC(C)C1,"[84.6421789740322, 83.5377631340027, None, 85.0751601840091, None, None, 90.4284394630479, None, None, 100.340571627027, None, None, 89.44262282404, None, 88.9362230610344, None, None, 96.5868127890159, 99.5580679040405, None, None, None, None]"
CCn1cnc(C=O)c1C,"[84.8542770160318, 83.712210636026, None, None, None, 107.083155832053, None, None, 114.372300376056, None, 100.65871869008, None, None, 91.7405607820881, None, 115.294111097047, 91.2994219550604, 86.8943087750533, None, None]"
CCCc1cncc(N)n1,"[89.470233220006, 77.4615934869699, 98.7856043249933, None, None, None, None, 107.080645796024, None, None, 99.6584693439654, None, None, 97.0844274260079, None, 86.4092443179939, None, 107.726980065997, 105.634237551002, 96.2096798799693, None]"
CC1(N)COC1,"[87.079423930014, 90.3041926810049, None, None, None, None, 100.937332686018, None, None, 100.171771705989, None, None, None, None, None]"
Cc1cc(CO)cc(=O)[nH]1,"[105.721461301996, None, None, 97.9246619770268, 84.3792527030183, None, None, None, None, None, 88.3808775960454, None, None, 115.62982841202, 81.2442177390505, None, 103.19699259502, 114.667229606024, 97.4094770880434]"
N[C@H]1C[C@@H](N)[C@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 101.017026329031, None, None, 97.0461493770333, None, None, 100.998201059007, None, None, 101.369058878034, None, 101.354626171035]"
N[C@H]1C[C@@H](N)[C@H](O)C1,"[None, None, None, None, None, None, None, None, 100.849481426026, None, None, 96.6671339410271, None, None, 100.50246894901, None, None, None, 97.8932865270346, None]"
CC(C)CNCC(N)=O,"[87.9918220159933, None, 80.5351325690216, 82.5877145080115, None, 81.1745642400124, 102.239413861012, None, None, None, None, 95.943616063999, None, None, None, 91.7236180389882, None, 91.8535124020169, 83.4781497790105, None, 114.35598514199, None]"
CN(CN)CCCN,"[78.0746697800272, 74.371739170995, 81.7782278979864, 78.3689715009975, 79.9822971399906, 80.5031296099954, None, 91.4757519840076, None, None, 89.8366984760081, None, 100.252092858, None, 90.7183486209937, None, 96.8127160290162, None, 91.1852153169921, None, 98.5584460669961, None]"
CN1N=C(C2CC2)CC1=O,"[85.6386632659776, None, None, 113.631212246965, None, None, None, None, None, None, None, 92.2896311569859, None, None, 92.515534397022, None, None, None, None, 77.0737929249859, None]"
C/C(N)=C(/C#N)C(=O)O,"[None, None, None, None, None, None, None, 110.870172647016, 93.0909601500316, None, None, 111.017009753038, None, 113.422879259027]"
Cc1ocnc1CO,"[114.945843601999, None, None, None, None, 106.867292736028, None, None, None, None, None, 116.879826340038, 82.2796075890403, None, 103.666369327012]"
C[C@H](C(N)=O)C(C)(C)C,"[None, None, 99.9483785020181, None, None, 84.2292780520403, None, None, 99.3340471909997, None, None, None, 112.300265658008, None, 100.026817126998, None, None, None, None, None, None, None, None]"
CCC[C@@H](CO)C(=O)O,"[88.5151645219917, 88.4455110230249, None, None, 93.9192720300092, None, None, 110.395148334003, 99.6471741820295, None, None, 96.298786157994, None, 97.3605313860599, None, None, 92.6234659450348, None, 104.202889522013, None]"
COCCOCCCC#N,"[84.6183336319854, 85.3085935319905, 82.9767700879923, 87.0969941820053, 86.6859757870086, 88.8439792380176, 85.0224494280352, None, None, 95.6555894329771, None, None, 94.759506581028, None, 94.4256717930148, None, 94.5241907060514, None, 100.23828766, None, 92.56887266203, None]"
O=C1CC=CN=N1,"[None, None, None, None, None, None, None, 64.4025036880177, None, None, None]"
Cc1cc(N)cnn1,"[101.567979231031, None, None, 108.585412378042, None, None, None, None, 92.1120461100419, None, None, 111.544744822025, 97.95164486403, None, 106.672764946019]"
OCCNC1CCNCC1,"[98.2277488240106, 81.6702963500092, 86.4399922590232, 83.8207696930016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC#CCCN(C)C,"[None, 123.464905785999, None, 122.977331292982, 69.1401966380412, 80.1040338859686, None, None, None, None, None, 87.3097197330032, None, 86.8560307260073, None, 91.2950293920002, None, 91.7888789750018, None, None, None, None, None]"
CCCc1c(C)noc1N,"[89.2945306999858, None, 110.291609348943, None, 109.181545927999, None, None, None, 114.223580743039, None, 100.046269905985, None, None, 96.7298848410113, None, 88.6425488490268, None, 92.0179197600299, None, None, 84.4570638190359, None]"
OCCc1cncnc1,"[95.8626674029893, 76.2912892019997, 105.001708478994, None, None, None, None, None, None, None, 93.8125955000288, None, 89.2480950340317, None, 104.895031949013, 107.226227884013, None]"
CCC[C@H](O)[C@@H](O)C(C)=O,"[90.3914164320344, 91.4368464259988, None, None, None, None, None, 91.3282873689519, None, 100.100235680027, None, None, 98.0802842090262, None, 100.768532765016, None, None, 108.126075790024, None, 106.283081857005, 96.4901764030458, None, None]"
CN/C(C)=C/C1=CCCN1,"[63.190156300011, 94.4928152560236, 94.3189952629631, None, None, None, None, None, None, None, 88.4398634420035, None, None, 73.0495777080159, 83.3463728889865, None, None, 102.409468800011, 115.267128209972, 76.6715596560027, None, 89.016544212903, None, 79.2179911780298]"
COc1cnc(C(C)=O)o1,"[53.9965219410017, 110.51312002599, None, None, None, None, None, None, None, None, 98.1078946050635, None, None, 118.867774852156, 94.4426145360433, None, None]"
CN1CC(C(=O)O)C1,"[84.9565609829876, None, None, 95.9473811179895, None, 111.219067650991, None, None, 91.9821517470132, None, None, None, None, 92.7571253620184, None, None, None]"
CN(C)CC(=N)N,"[None, None, 76.3967107139832, 88.0439052630401, None, 104.305173489005, 91.1268569799967, None, None, None, None, None, 86.5567089330139, None, 94.0039857450093, 104.315213633015, None]"
C=C(CCO)OC(C)C,"[None, 101.084797301003, 78.2579024079926, 97.2576199099987, 101.057814413999, 64.5913838970046, 87.6617522819705, None, 115.368784668001, None, 89.5618495340243, None, 93.0062464350315, None, 108.679538728018, 94.8831258540012, None, None, None, None, None, None]"
C/C=C/C=C/CCC=O,"[102.462807065019, None, 116.017628974004, None, 100.57714252, 62.9203274300145, 84.6679068430029, None, 81.5868376530416, None, None, 107.022287459029, 108.001201499018, 106.606876501008, 107.197362470015, 79.5304906600255, None, 89.1219657250292, None, 89.2725678850413]"
COC(=O)[C@H](N)CCO,"[None, 105.034338947018, None, None, None, None, 90.2301466190135, 98.3639182770235, 98.4906750950245, None, None, None, 102.456531975035, None, 100.981885825048, None, 91.5686233160228, None, 107.030445076044]"
CCOC(=O)[C@](C)(O)CN,"[90.8645582180169, None, 101.192728849051, None, None, None, None, None, 89.1232207429903, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cnc(C(C)(C)C)[nH]1,"[None, None, None, None, 103.912352855033, 74.8197805970052, None, None, None, None, None, None, None, None, 99.8724499130315, None, None, None, None, None, None, None, None, None]"
CCn1cc(N)cn1,"[None, 80.0425380039812, None, None, 107.310941599013, None, None, None, 100.953647920013, None, None, None, None, 113.555283658014, 86.306332842004, None, 115.486128851026]"
CCNC(=O)N(C)C=O,"[81.2718281349808, None, 96.6803116299582, None, 102.743931096987, 100.191224485011, 96.8942921989886, None, 101.135625530017, None, None, None, None, None, 93.52958894103, None, None, 91.4324538630099]"
CCN(C(C)=O)C(N)=O,"[None, 98.8759656210148, 97.1132928400421, 87.302817133985, None, None, None, None, 100.547649597039, None, None, None, None, 97.2965254680432, None, None, 113.230861505048, None]"
CC[C@]1(C)OCOC1=O,"[None, None, None, None, None, None, None, None, None, 100.578397537997, None, None, 98.7592489469885, None, 103.057685597015, None, None, 93.687093699989, None]"
N#CCCC(=O)C=O,"[None, None, 74.1935266149813, None, None, 72.74900089699, None, 91.780093849024, None, 90.0268337030275, None, 85.8106007320072]"
COc1nc(N)ccc1N,"[56.2448866879966, 104.578139904029, None, None, 105.644277695012, None, None, None, 106.698492815026, None, 97.1132928400421, None, None, 86.7870047360389, None, 113.171875659055, 111.426773130037, 84.4903217960233, None]"
C[C@H](CN)n1cncn1,"[None, None, 88.0602204970346, None, None, None, None, None, None, 101.333290865017, None, None, None, 92.3046913730193, None, 98.3689383490108, None, 116.859746052018, 116.306283114024]"
CCNC1CCN(C)CC1,"[81.2203723970037, 82.5958721249909, None, None, None, None, 81.8667066670127, None, None, None, 100.248955313044, None, None, 89.2317798000373, None, 93.9255471199933, 90.938604280044, None, None, None, None, 91.6878500260428, None, None, None, None, None, None]"
C=C(CO)C(=O)N(C)C,"[None, 93.7416869829938, 83.0765440189901, 93.2829779039749, None, None, 88.0489253349561, None, 106.757478660984, None, 74.719379157009, None, None, 92.0618453899903, None, None, None, None, None]"
C[C@@H]1CN[C@@H]1C(=O)O,"[None, None, None, None, None, None, 113.023783534929, None, 101.219711736019, None, None, None, 95.4334512470029, None, 96.1444189439914, None, None]"
CC(C)(CN)CC1CC1,"[85.9147672259939, None, 77.6529837319861, 86.1406704660299, None, 95.4566690800156, None, None, None, None, None, None, None, None, None, 90.0895846030117, None, 97.2218518970177, None, 94.3949238520211, None, 103.068980759022, None, None, None, None]"
CCn1nc(C=O)nc1C,"[85.3989548280477, 97.4897982399832, None, None, 101.436202340936, None, None, None, 112.231239667933, None, 101.140018093041, None, None, 91.215335749023, None, None, 92.5613425540133, None, None]"
CCCNCCC(C)(C)C,"[89.315866006039, 80.3500174139896, 82.5670067109924, 81.7738353350331, 79.9904547570413, 83.6846002399887, 85.7221219629809, None, None, None, None, None, 97.2274994780391, None, 90.2288916010167, None, 92.8857647070146, 88.33444193002, None, 97.7326442230122, None, 99.9508885380118, None, None, None, None, None, None, None, None]"
CON1C(=O)CCCC1=O,"[68.2052082280833, 69.0228524550878, None, None, None, None, None, None, None, None, None, None, None, 92.9535356791646, None, 98.1543302711603, None, None, None]"
COn1ccn2nccc12,"[52.7032258920567, 32.5319490870478, None, None, None, None, None, None, None, None, None, 98.8715730580616, None, None, 113.700865746039, 121.252936561055, 114.915723170039, 120.885843796054]"
COn1ccn2cncc12,"[49.7708763349695, 25.0909473650009, None, None, None, None, None, None, None, None, None, 98.3871361100362, None, None, 118.599828509012, 114.878072630027, 116.538461444008, 117.147145174006]"
COn1ccn2cnnc12,"[56.5755839310178, 36.3396736990294, None, None, None, None, None, None, None, None, None, 99.5116322380151, None, None, 120.162953428025, 120.204996531026, 118.592925909994]"
COn1ccn2nncc12,"[54.097550890032, 34.0304405790098, None, None, None, None, None, None, None, None, None, 99.0811610640318, None, None, 120.273395012031, 121.891113214049, 119.152663938043]"
CNn1ccn2nncc12,"[67.0261188171353, 49.2487888470749, None, None, None, None, None, None, None, None, None, 94.100622131122, None, None, 79.2135986151122, 119.212904802105, 121.558533444139, 119.180901843079]"
CNn1ccn2cnnc12,"[68.8377372999845, 54.2381129060338, None, None, None, None, None, None, None, None, None, 96.7763205070011, None, None, 80.3719802290055, 120.691943515009, 120.77226466702, 118.468051619024]"
COn1cnn2nccc12,"[56.807762261038, 35.7874657790325, None, None, None, None, None, None, None, None, None, 99.260001129044, None, None, 119.600705364017, 115.290973552055, 120.783559829063]"
CNn1cnn2nccc12,"[70.1228757319858, 52.920971515042, None, None, None, None, None, None, None, None, None, 95.3813680000274, None, None, 80.4472813090294, 119.93893271502, 115.242655359034, 120.263354868021]"
COn1ccc2[nH]ccc21,"[53.7662261380124, 40.3877342580463, None, None, None, None, None, None, None, None, None, 98.0614589390381, None, None, 118.835144384024, 117.933413951018, 89.6584859200657, None, 118.572845622044]"
O=C(O)/C=C/O,"[None, None, 109.833527779029, None, 114.251818648003, 112.898281735032, 112.694341310012, 100.208794737038, 87.2858743910278]"
COC1(C)CNC1,"[83.2698167910371, 88.8088387340707, 89.7306494550619, None, None, None, None, 94.4928152560592, None, None, 100.412735162094, None, None, None, None, 95.1981353720977, None, None]"
OCCCc1cocn1,"[97.0461493769976, 88.6011332550244, 81.1475813530091, 110.526925223991, None, None, None, None, None, 103.35637988101, 91.559838190045, None, 97.4985833660324, None, 88.6155659620236, None, 120.135970541021, 116.171996188042]"
O=C1CC=C(CCO)O1,"[None, None, None, None, 111.174514511997, 74.4595904309159, 96.8553866410155, None, None, 76.4067508580292, None, 117.413208990011, 87.5199352480076, None, 94.8210024630154, None, None]"
COC(=O)[C@H](C)CCCN,"[90.6926207519873, 99.5304575080032, None, None, None, None, 89.0378795190274, 81.2272749960219, 86.3013127700167, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CNC1CCCC1,"[None, None, None, 85.963712928013, 80.2251431230195, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](COC)C(=O)O,"[None, None, None, 88.0326101009973, None, None, None, 112.726344269002, 93.9801404029982, None, None, 96.7455725660074, None, 95.1918602820065, None, 96.1588516510263, None, None, None]"
C=NCCN1COC1,"[None, None, None, 78.7661846979934, None, None, None, None, 96.4418582100251, None, 83.9500365470319, None, 91.7010277150096, None, 90.0569541350227, None, None, None]"
CN1CCC(=O)CCC1=O,"[90.6493226310253, None, None, None, None, None, None, None, None, None, 92.9723609490457, None, None, 87.8456124189344, None, 89.528591557037, None, 89.8812516150383, None, 92.2237427120453, None]"
OCCNc1ccco1,"[None, None, 64.49035494801, 106.903688258007, None, None, None, None, None, 102.300909743035, 93.4153823030329, None, 88.8314290580136, None, 76.2034379420075, None, 117.879448177011, 119.271890648027]"
NC[C@]1(O)CCOC1,"[90.0193035950108, None, None, None, None, None, None, None, 99.7193377170257, None, 92.6121707830277, None, None, 98.0225533810293, None, 92.9472605890377, None, 92.4289381550266, None]"
CCC[C@H](N)C(=O)NC,"[88.2534932690103, None, None, None, None, None, 99.6854522310399, 99.4727266800063, 100.08894051802, None, None, 96.1023758410262, None, None, None, None, 98.2440640580407, None, None, 91.9677190400139, None, None]"
CCc1ccc(C=N)cc1,"[77.7226372310242, None, None, None, None, 108.660713457959, None, None, None, None, 100.269663110027, None, None, 85.7785977730166, None, 110.788596477044, 111.183299638046, 95.8545097860456, 90.4309494990416, None, None]"
CC1=C(CO)CCO1,"[None, None, 105.287225074022, 79.1558677870083, None, None, None, None, 87.8468674370025, None, None, 81.1551114610258, None, None, 83.0865841630004, None, 92.3291642240288, None]"
Cc1nccn1CN,"[None, None, None, None, None, None, 83.9004633360144, None, 89.1684013910189, None, None, 115.376942285016, 118.442323750017, 89.9716129110242, None, 101.305052960017, None]"
CNCc1ncccc1C,"[83.3877884830247, 73.3256816679608, 90.3537658919868, None, None, None, None, None, 103.32186688599, None, 91.7336581829985, None, None, 93.8646787469687, 73.2535181330003, None, 106.285591892998, 112.106365376998, 110.343692596025, 90.137275287034, None, None]"
CNCc1cc(C)[nH]n1,"[83.4624620539788, 73.7818807110218, 99.1608547070089, None, None, 110.784203913983, None, None, None, None, None, None, None, 79.3817710270443, None, 119.701734313012, 89.5587119889966, None, None, 103.493176843021]"
C[C@H]1C[C@@H]2CC[C@H]12,"[None, None, None, None, None, None, None, None, 99.529202490042, None, None, None, 97.8029252310131, None, None, 97.4144971600307, None, 97.2375396220138, None, None]"
C[C@@H]1C[C@@H]2[C@H]3CC[C@H]3[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 99.0635908120048, None, None, None, 97.3956718900069, None, None, None, 97.17855377602, None, 97.2996630130353, None, None, None]"
COCOCC[C@@H](C)CO,"[85.1793266779958, 91.2203558210104, 91.2103156769644, 88.1336390500276, 88.7561279780254, None, None, None, 98.6312371109906, 95.6110362940183, None, None, 97.9039541800077, None, 94.4482621170291, None, 96.9262951580148, None, None, 101.726739008023, None, None, 94.663497703985, None, 108.287345603009]"
C=C(CO)c1ccoc1,"[None, None, 84.4545537830066, 121.890485704979, None, None, None, None, None, 110.444094036022, None, 81.3559143410539, None, 104.033462092013, 117.928393879066, 117.903921028021, 117.716923346065]"
C#CCCCC(C)(C)O,"[None, 125.047483483998, 77.3392292319935, 89.8072055530112, 84.0447904060067, 83.2189885620228, None, 96.7104320619891, 131.412934780014, 88.3978203390026, None, 95.6367641630246, None, 95.6606095050358, None, None, None, None, None, None, None, 104.157081365022]"
CC[C@@H](C#N)CC(=O)OC,"[91.9633264770607, None, None, None, None, 94.3660584380583, None, 101.020163874059, None, 100.334924046077, None, None, 98.4956951670475, None, None, 93.408479704086, None, 98.6676326330414, None, None]"
COc1cc(C(=O)O)[nH]n1,"[69.7733532189765, 109.042866438992, None, None, 115.033694861991, None, None, None, None, None, None, None, None, 121.100451874012, 114.588163471974, 100.570239920982]"
Cc1nnc(C=O)n1C,"[None, None, None, None, 106.23476366402, None, None, None, None, None, None, None, 93.1832039730128, 94.5649787910197, None, None]"
Cc1nnc(CO)n1C,"[112.636610482015, None, None, None, 108.174393983009, 85.3042009690016, None, None, None, 91.3596628190153, None, None, 81.8817668830103, None, 104.677913835027, 94.3717060190083, None, None]"
CC(C)(C)C1(N)CC1,"[83.5440382240225, None, None, 83.1173321039941, 92.592090495007, None, None, None, 99.1062614240041, None, None, None, None, None, None, None, None, 94.6641252130191, None, None, None, None, None]"
NC1(C2CC2)CC1,"[None, 97.9761177150039, None, None, None, None, None, None, 95.7591284180367, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C1=NOC(=O)C1,"[96.2203475331207, None, None, 103.341947174118, None, None, None, None, None, None, None, None, None, 82.7709471361196, None]"
CCN1CC(=O)C=C(C)C1,"[81.9940909939764, 79.6591300049861, None, None, None, None, None, 102.674277597984, None, None, 99.7199652260241, None, None, 90.9806473829735, None, 76.4067508579935, None, 112.425767457976, 86.4086168090311, None, None, None, None]"
COCC1(CN)CC1,"[84.3660750139803, 83.6030240700163, 93.5873197690269, 90.8689507810058, 85.8062081690539, None, None, None, 94.9672120600386, None, None, 93.5208038150521, None, 90.7792169940184, None, 101.620062478042, None, None, None, None, None]"
COC(=O)C(=O)NC(C)=O,"[None, None, None, 85.2037995290411, None, 105.913479055975, 108.181296582027, None, None, None, None, None, 119.340916638031, 96.4619384980101, None, None]"
C=CCCOCCN,"[None, 100.363161951005, 72.5576106520095, 87.0493034980187, 87.2237510000063, 80.2584011000069, 88.7253800370317, 109.429411983015, None, 106.212800849039, 85.5803049290179, None, 94.0391262490276, None, 94.5888241330309, None, 90.7139560580405, None, 100.418382743044, None]"
CNCCOCC1CCC1,"[84.5932332720488, 84.9615810550462, 79.6446972980582, 86.9526671120843, None, 86.6301274860426, None, None, None, None, 91.2837342300644, None, None, 94.9923124200466, 90.4478922420702, None, 94.9534068620378, None, 93.7661598340391, None, 97.8688136760964, None, None, 98.1643704150636, None, None, None]"
NCCOCC1CCC1,"[88.6965146229976, 80.1554896240171, 87.049303497983, None, 86.5818092929862, None, None, None, None, 100.52066671, None, 90.740938945008, None, 94.33656551499, None, 93.7354118930097, None, 97.8292806090179, None, None, 98.1637429059938, None, None, None]"
NCCOCC1CC1,"[88.8063286980413, 80.1448219710083, 87.1785703520133, None, 94.4532821890164, None, None, None, 100.630480785044, None, 90.7265062380444, None, 94.3328004610352, None, 93.9776303670402, None, 105.79676238202, None, None, None, None]"
CC(C)(C)CCOCCN,"[84.8003112420253, None, None, 84.4827916880423, 84.9854263970217, 84.9069877720414, 87.7445834700111, 80.0481855850383, 88.6588640830213, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCOCC1CC1,"[84.7507380310078, 85.1190858140053, 79.6817203290004, 87.1296246500656, None, 94.549291065988, None, None, None, 91.3169922070517, None, None, 95.2282558040216, 90.4962104350195, None, 94.964702024045, None, 94.0535589560268, None, 106.239783736043, None, None, None, None]"
C[C@H](N)COCC1CC1,"[None, None, None, 87.8242771130239, None, 94.4997178550062, None, None, None, 100.731509734038, None, None, None, 101.99217531503, None, 95.2778290150391, None, 94.0485388840395, None, 105.802409963041, None, None, None, None]"
CCCO[C@H](CC)CN,"[90.15296301203, 84.242455741007, 84.8323142010159, None, None, 89.7513572519739, None, 87.2080632750102, 99.7111801000106, None, None, 97.9447422650117, None, 92.2657858150105, None, None, 97.5067409830118, None, 99.0698659020246, None, None, 89.9766329830115, None, 99.0704934110231, None]"
CCCO[C@H](C)CN,"[90.205673768004, 84.4740065619931, 85.4993562680082, None, None, None, 87.9510339310249, 99.8115815400068, None, None, 97.7144464620225, None, 93.0840575510134, None, None, 101.154450800005, None, None, 90.6436750500395, None, 99.6252113670136, None]"
CCOC[C@H](N)C(C)C,"[87.5306029009806, 86.7449616329667, 86.4004591919804, None, None, None, 88.2961638809739, None, 101.281835127004, None, None, 93.7241167310025, None, 95.0142752350268, None, None, 101.510248402998, None, 95.8476071870274, None, None, None, None, None, None]"
CCO[C@H](C)CNC,"[86.8409705100453, 85.5432818980044, None, None, None, 84.2336706149935, 83.687110276018, 101.318858158018, None, None, 93.2553675080089, None, None, 100.210049755035, None, None, 90.324900478024, None, 94.2079261700295, 91.2178457850167, None, None]"
CCO[C@H](CN)C(C)C,"[86.5309810639719, 84.5135396289646, None, None, 86.5259609920202, None, 87.2833643549985, None, 101.214691663996, None, None, 92.4615686230155, None, None, 89.432582679994, None, 98.7918794150131, None, 92.7244948939938, None, None, None, None, None, None]"
CCOC[C@@H]1CCCN1,"[87.4502817490051, 85.7258870169714, 86.5893394010029, None, None, None, None, None, None, None, None, None, 93.7473345640152, None, 94.787744486028, None, None, 96.2573705640272, None, 95.784228778009, None, 90.2175964390095, None, 93.0300917770069]"
CO[C@H](CN)CC(C)C,"[83.2227536160133, None, None, 86.7870047360032, None, 85.9630854190145, 86.2109514739595, None, 93.499468508999, None, None, None, 89.4106198650138, None, 98.5082453470158, None, 97.1829463390089, None, 94.0127708709871, None, None, None, None, None, None]"
CNCCn1ccnc1C,"[82.3034529310158, 83.1763179499522, 75.1498503309923, None, None, None, None, None, 109.773286915003, None, 92.1390289970095, None, None, 92.6761767009017, 89.9778880009013, None, 92.1729144830309, None, 118.430401079012, 115.327369074034, 89.3855195050058, None, None]"
C[C@H](N)Cn1cncn1,"[None, None, None, 100.738412332985, None, None, None, None, None, 100.774807855, None, None, None, 99.4545289190165, None, 93.9481374440076, None, 116.955754928989, 116.444962602995]"
CNCCOCCCOC,"[84.4878117600296, None, 79.655992459994, 88.2497282150198, 86.392301575001, 86.8403430009755, 86.8158701500017, 85.4717458720066, 86.3602986160104, 91.2165907670199, None, None, 94.7005207349985, 90.5106431420187, None, 95.1058915489738, None, 93.5634744269801, None, 99.2869840160472, None, 93.3388262050479, None, 95.3142245370186, None, None]"
C=CCC1(CN)CCCC1,"[None, 99.5047296390325, 70.8263133210289, 77.4490433070016, 87.1271146140362, None, None, None, None, None, 110.425268766033, None, 105.215689048024, 85.4246826970184, None, 90.6367724510213, None, 98.7542288750368, None, None, None, None, None, None, None, None, None]"
CCNc1ccnc(N)c1,"[82.6517204260282, 82.3266707639928, 103.72221762805, None, None, None, None, None, None, None, 100.888386984035, None, None, 90.5652364249879, None, 95.1228342920737, 113.916101332995, 105.793624837028, None, None, 113.504455429035]"
COCCCC(=O)CC#N,"[84.4714965259995, 86.7920248080262, 87.1013867449942, 84.5097745750098, 88.1060286540259, None, 75.8796432980046, None, None, 95.4196460490378, None, None, 93.86467874704, None, 96.980888440984, None, 89.764534941012, None, 88.8427242200208, None]"
OCCc1cnoc1,"[96.164499232012, 77.5425421480152, 111.360884685025, None, None, None, None, None, None, 94.2160837870089, None, 89.6980189870016, None, 115.453498383001, 117.106357089001]"
CNC(C1CC1)C1CC1,"[84.0680082389837, None, 88.7473428520119, None, None, None, None, None, None, None, 91.4060984850408, None, None, 95.3336773160408, 88.8816297780296, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)NC(C)(C)CO,"[91.8001741370089, 96.7964007950218, None, 95.7974064669758, None, 83.7266433429895, None, None, 100.165496616005, 93.3375711870154, None, None, 100.915369871002, 101.683440887025, None, None, None, None, None, None, 97.6272227110287, None, 104.640263295015]"
NC[C@H](O)[C@@H]1CCOC1,"[90.0569541349871, None, None, None, None, None, None, None, None, 100.484271187985, None, 92.4935715820061, None, None, 105.939206925017, None, 97.487915712988, None, 91.8786127619892, None, 92.4816489110005, None]"
COC(C)(C)[C@H](O)CN,"[83.1418049550393, 85.9649679460098, 85.6305056490338, None, None, None, None, 89.1100430540236, 94.3265253710154, None, None, None, None, None, None, None, None, None, 105.734011482035, 93.973865313014, None, 101.173903579027, None]"
CC(C)(O)C(=O)CN,"[None, None, 87.7878815910088, None, None, 78.291787894014, 81.3201463280372, None, None, None, None, None, None, 104.603240264037, 72.3323349210076, None, 100.60161537101, None]"
COCCNCC(=O)OC,"[87.0154180120329, 85.7641650659817, 79.1703004940075, 86.2247566720316, 80.7585257729927, 85.4755109259971, None, 101.338938445967, None, 96.1381438540429, None, None, 93.8935441610028, None, 90.4905628540338, None, 97.7972776501343, 77.8537866120498, None, 98.3739584210338, None, None]"
NCCc1ncco1,"[87.6479470840054, 70.8056055240098, 111.561060055984, None, None, None, None, None, 98.641277255001, None, 91.3414650580256, None, 86.9620797470249, None, 117.075609148008, 119.430650425019]"
CC(C)/C=C/C1(N)CC1,"[73.7473677160019, None, None, None, 100.247700295011, None, None, None, None, None, None, None, 81.4425105830136, None, None, None, 106.104241791992, 106.088554066996, 95.6116638030167, None, None, None, None, None]"
C/C=C/C1(N)CC1,"[None, None, 100.47987862496, None, None, None, None, 85.7616550299881, None, None, 105.868925917016, 106.453136796003, 95.5658556459896, None, None, None, None, None]"
CC/C=C/C1(N)CC1,"[74.5053985880142, None, None, 100.378222167003, 83.6023965610179, None, None, None, 100.398929964022, None, None, 83.233421269022, None, 105.953012123018, 106.169502728042, 95.5853084250119, None, None, None, None, None]"
CC/C=C(\C)C1(N)CC1,"[73.6356711139986, 97.758999601017, None, 97.0492869220253, 96.9689657700141, 83.7335459420434, None, None, None, 100.023052073044, None, None, 81.7939156230538, None, 105.541366219022, 86.9721198910352, None, None, 95.4127434500195, None, None, None, None, None]"
C/C=C(\C)C1(N)CC1,"[99.9992067310325, None, 97.4672079160046, 97.239422149009, 83.7705689730213, None, None, None, 85.0456672610123, None, None, 105.563329034003, 86.9225466799463, None, None, 95.4598066250077, None, None, None, None, None]"
C/C(=C\C(C)C)C1(N)CC1,"[96.9614356620331, None, 96.1117884760381, 72.2997044530186, None, 96.859151695006, 83.8075920040348, None, None, None, 86.9947102150495, None, None, 105.668750546022, 83.6005140340226, None, None, None, None, None, None, 95.4811419310252, None, None, None, None, None]"
Cc1ccc2cn[nH]c2n1,"[100.452895737993, None, None, None, None, None, None, None, None, None, None, 90.4165167920067, None, None, 112.62029524802, 110.843817269011, 114.711155236021, None]"
O=Cc1nnco1,"[None, 103.155577001053, None, None, None, None, None, None, None]"
NNC(=O)c1cnco1,"[None, None, None, 111.728604959024, None, None, None, None, None, 83.6482047180449, None, 80.2213780690647, 118.442323750017, None]"
Cc1ccc([C@H](C)N)nc1,"[104.410595001024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC(=O)NC1CCCC1,"[86.0798020930052, 82.3316908360158, None, None, 97.3090756480115, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1c(CO)cnc1N,"[64.8166596279708, None, None, 81.2059396900045, None, None, None, 112.174136349005, None, 93.1323757439984, None, None, 84.6697893699982, None, 105.573996687011, 115.343056798995, 83.1562376620029, None]"
NCc1ncco1,"[76.4418913620118, 104.874324151994, None, None, None, None, None, 99.9646937360126, None, None, None, None, 119.470183492026]"
C=C1CC2=C(CCC2=O)O1,"[None, None, None, None, None, None, None, None, None, None, None, 113.427271822016, None, 73.8345914670314, None, 85.677568824022, None, 93.9010742690195, None]"
CO[C@H](CC=O)C(C)C,"[84.6854770950299, None, None, 82.4408774019898, None, None, 86.8968188110113, None, 94.8178649180233, None, None, None, 87.753996105023, None, 87.8688302520184, 93.1135504740103, None, None, None, None, None, None]"
C=CC/C(N)=N/O,"[None, None, 89.5631045519855, 109.299517620022, None, None, 109.731871321036, None, 106.887373024013, None, None, 90.9699797300361, None, None]"
CCOCCC(=N)N,"[88.2221178189825, 86.3094703869961, 87.0813064570092, 83.1763179500235, 97.2714251080352, None, 105.115287608028, 101.299405379031, None, None, 94.2029060980421, None, 94.5649787910197, None, None, None, 94.6007468040364, 105.435944707039, None]"
CN(C)CCC(=N)N,"[76.3295672510101, None, 78.5609892550121, 75.4278368180039, 93.7981627929939, None, 103.116043934011, 91.8472373120328, None, None, None, None, None, 88.0432777540417, None, 89.0046215420401, None, 95.1284818730238, 102.556305906033, None]"
COC(CCC(=N)N)OC,"[None, 87.3084647150064, 87.3906683940129, 84.934598167936, 94.8712031830313, None, 103.956905993992, None, None, None, None, None, 93.0765274429967, 97.4264198310363, None, 91.9319510269972, None, 94.21733880497, 102.209293429017, None, None, None, None]"
C=C[C@@H](CO)N1C[C@@H]1C,"[None, None, None, 97.8230055189981, None, None, None, None, None, 109.193468599005, None, 107.436443399018, None, 92.7025320790136, None, 104.323998758993, 105.245181970985, None, None, 98.6105293140073, None, None]"
COc1occc1C(=O)O,"[49.8148019650013, 109.937066764018, None, None, None, None, 115.661203862048, None, 109.773286915003, None, 98.0062381470348, None, None, 119.273773174915, 119.178391807014, 109.842312905043]"
CCCn1ccnc1CN,"[90.0086359420021, 82.7765947169983, 80.7886462049879, None, None, None, None, 100.794260633951, 75.6876255440257, None, 100.388889820047, None, None, 97.4044570160204, None, 92.1239687809762, None, 118.387730466977, 115.338036727007, 78.2328020480203, None, 98.7473262760186, None]"
CCCCCNCCNC,"[89.3114734430501, 87.4615769109765, 87.774076393008, 80.6593793509933, 83.200163291999, 82.1057875960511, 72.9240759080117, 82.4452699649787, 82.0486842769813, 100.195617048036, None, None, 97.1553359430073, None, 97.2707975990368, None, 97.3812391830076, None, 90.7164660940341, None, 91.3458576210145, 88.7260075460301, None, 88.7598930320159, None, 91.9143807750059, 91.4594367499775, None, None]"
CCNCCNC(C)(C)C,"[82.3354558900063, 80.5087771909811, 82.4201696050064, 71.9464168860188, 81.2950459680292, 80.8608097400198, 80.8620647580166, None, None, 100.326138920027, None, None, 90.2954075550271, None, 90.8915411050558, 88.8238989500326, None, 87.7364258530317, None, 92.5657351170379, 101.139390584043, None, None, None, None, None, None, None, None]"
COCCN(C)C(N)=O,"[85.7321621070269, 87.8117269330199, 80.7277778320346, 89.6678985550063, 89.0993754010149, 93.4831532750045, 98.8778481480457, None, 96.1601066690231, None, None, 94.7852344499987, None, 92.1603643029913, None, 92.8073260820343, None, None, 110.373185519022, None]"
COC(OC)[C@H](C)N=C=O,"[None, 87.1051517990204, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)C=C[C@H]1O,"[None, None, None, None, None, None, None, None, None, 97.6096524590017, None, None, None, 89.9201571730114, None, 110.877702755033, 106.529692894024, None, 103.549025144023]"
CC1=NN(C)[C@H](CN)O1,"[None, None, None, None, None, None, 88.5421474090306, None, None, 85.9034720640224, None, None, 92.7508502720342, None, None, None, 87.9654666380241, None, 100.34935675304, None]"
Cc1cn(CC(=O)O)nn1,"[111.389122590026, None, None, None, 86.1657708260022, None, 111.942585528055, None, None, None, 92.0304699400695, None, None, 120.211899130079, 85.0921029270734, None, None]"
CCNCc1nnc(C)o1,"[83.2114584540061, 84.4445136389962, 71.833465265983, 104.653440984017, None, None, None, 115.846946526007, None, None, 100.515646638013, None, None, 90.8971886860059, None, 93.93307722801, 77.3417392680228, None, 92.0053695800259, None, None]"
C[C@H](N)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, 101.071619612, None, None, None, 99.7689109280075, None, 117.479724944022, 117.361753251999, 117.785949335998, 94.0077507989998]"
C[C@H](NO)c1ccn(C)c1,"[None, None, 65.6474815440134, None, None, None, None, 81.6163305760028, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1ccc(O)c(N)n1,"[78.973890177004, 98.7968994870004, None, None, None, 112.214924434009, None, 105.097717356037, None, None, 100.32927646502, None, None, 86.4745052540431, None, 112.403804642996, 112.682418639042, 74.8850415330188, 86.0565842600638, None]"
CN1CCC(C)(N)CC1,"[None, None, None, None, 82.4182870779755, 85.9298274419915, None, None, None, 91.6589846120087, None, None, None, None, None, None, 100.166124125003, None, None, 98.4561621000046, None, None, None, None, None]"
NNc1ncccc1O,"[56.1877833690338, 87.0273406830028, None, None, None, None, None, None, None, 76.5523329460184, None, 85.2012894930117, 107.627833643998, 112.706891490016, 112.833020799018, 77.7916632210283]"
CCOC(=N)CCCO,"[89.4953335800139, 81.1155783939829, 101.256734766996, None, 98.2490841299924, 82.7740846810046, 84.9276955689891, 94.8392002240051, 101.109897661011, None, None, 95.4780043859974, None, 95.8883952719957, 91.182077772, None, 97.0869374620016, None, 91.3220122789677, None, 102.747696151013]"
CCOC1=NC(=O)CC=N1,"[90.2175964390452, 85.921042315978, None, None, None, None, None, None, None, None, 101.61692493305, None, None, 95.7152027880406, None, 82.1509682440441, None, 100.862659115028]"
CN1CCN(CC=O)CC1,"[82.2871376969499, None, None, None, 75.3845386969705, 75.4441520519627, None, None, None, None, 92.155344231004, None, None, 91.9206558649901, None, 92.6278585079881, None, 76.0465606920112, None, 88.1988999859698, None, None, None, None]"
CC(=O)c1cncc(N)c1,"[None, None, 96.7041569719693, None, None, None, None, 106.922513528031, None, None, 95.3619152210408, None, None, 104.457030667014, 105.466692648033, 92.9547906970187, None, 110.167362567007]"
CO[C@@H]1CCN(N)C1,"[None, None, None, None, None, 60.6117218189934, None, None, 95.0795361710047, None, None, None, 97.7182115160129, None, 87.5764110580076, None, 75.7384537730044, None, 87.0078879040162, None]"
CCCC(CCC)CNN,"[None, None, 84.9666011269979, None, None, None, 78.2648050069752, 65.9555884629846, 66.0710501190141, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCCN(N)C1,"[None, None, None, None, None, None, 63.2127466240253, None, None, 94.655967596004, None, None, None, 98.8314124820203, None, 98.2785770530249, None, None, None, 76.605043702028, None, 88.9895613260068, None]"
CCCC[C@H](CC)CNN,"[88.4141355729971, 86.8855236490041, 86.9595697110312, None, None, 88.4373534060098, None, 66.0597549570069, 66.0616374840379, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NNCc1ccoc1,"[68.0113079470378, 57.177992570995, 101.278697582012, None, None, None, None, None, 80.0481855850026, None, 79.0021280820041, 83.2528740480086, None, 118.535822591031, 117.750181323017, 117.925256334003]"
NNC[C@@H]1CCOC1,"[66.5485844680212, 66.8786542020083, None, None, None, None, None, None, 79.693643000006, None, 78.1882489090258, 90.4372245890257, None, None, 96.3383192250012, None, 91.7342856920326, None, 91.7292656200096, None]"
Cn1cncc1CNN,"[None, None, None, None, None, None, 55.0827400200058, 68.3357301000392, None, 94.1301150540119, None, None, 115.237007778013, 115.16358922502, 83.1003893610369, None, 79.0253459150168, 80.3619400850309, None]"
NNC[C@@H]1CCCO1,"[68.9958695680489, 68.7687113100161, None, None, None, None, None, None, 81.0591025840185, None, 78.3934443520427, 91.0496733730489, None, None, 100.376339640043, None, 100.068232721037, None, 95.9028279790306, None]"
NNCC1CCOCC1,"[69.3165266670241, 67.2733573630105, None, None, None, None, None, None, None, 82.1572433340282, None, 79.3761234460229, 90.6612453020309, None, 94.6904805910239, None, None, None, None, None, None, None, None]"
NNCc1cnccn1,"[67.8456455710281, 56.2417491430045, 91.0402607380014, None, None, None, None, None, None, 80.3876679540016, None, 77.6762015650344, 73.8898122590347, None, 109.460787433007, 107.044877783007, 106.642017005026]"
Cc1cccc(CNN)n1,"[99.6296039300026, None, None, None, None, None, None, None, None, None, 90.6763055180285, None, None, 111.609378249004, 110.221955850012, 111.903679970011, 75.2000510510082, None, None, None, None]"
CO/C=C(\C#N)CNC=O,"[67.4591000269696, 105.804292490001, None, None, None, 94.2744421240042, None, 100.574004974972, None, 97.2243619330114, None, None, 109.195978634998, 81.2599054640109, None, 111.42991067503, 96.1732843580255]"
Cc1cnc(CO)o1,"[114.841049598978, None, None, None, 108.105995502004, 83.2070658909816, None, None, 87.8525150179883, None, None, 117.632209630994, 80.2471059379997, None, 105.851355664989]"
CC(C)NC1CNC1,"[81.1933895100362, None, 81.3377165800285, 85.7026691839943, None, None, None, None, None, None, None, 89.0065040690353, None, None, None, 93.1505735050238, 91.5209326320362, None, None, 92.9980888180164, None, None]"
NCc1cc[nH]c1,"[76.2329308650044, 100.190596975977, None, None, None, None, None, None, None, 82.0292314979947, None, None, None, 94.9992150189935, None]"
CCC(CC)[C@H](N)C#N,"[None, 86.8899162119931, None, None, None, None, None, None, None, None, None, None, None, 96.5679875190277, None, None, None, None, None, None, 100.794888143021, None]"
NC[C@H](N)c1ccco1,"[88.7906409730096, None, None, None, None, None, None, None, None, 100.83755875502, None, 90.3041926810049, None, None, 100.255857911991, None, 118.301761734015, 118.630576450006, 118.392750539]"
CN1CN=CN1,"[59.2475172530134, None, None, None, None, None, 94.7199735140921, None, None, 79.0284834600446, None, 110.03495816802, 66.9445426470203]"
CCCc1cncn1C,"[88.5609726789831, 74.265062640979, None, None, None, None, None, 79.9120161319897, None, 100.158594017022, None, None, 96.1525765610421, None, 85.2383125240253, None, 115.183042004042, 115.003574430031, 93.2672901790145, None, None]"
COCCC(C)(C)N,"[83.3658256679731, 84.2819888080142, 85.991950833013, 80.454183908012, 81.03023717002, None, 85.4466455120343, 95.0550633200308, None, None, 92.584560387026, None, 98.2974023230488, None, None, None, None, None, None, None, 100.652443600024, None]"
CCN(CC)C[C@H](C)CN,"[80.9147755139905, 76.0760536149724, None, None, 76.4004757679737, None, None, None, 86.7593943400016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1nc(CN)no1,"[81.676571440029, 111.926270293989, None, None, 103.94184577803, 79.2004209260028, None, None, None, 100.491173787039, None, None, 88.1907423690261, None, 78.8910589890348, None, 100.237032642003, None]"
N[C@H](CO)[C@@H]1CCOC1,"[None, None, 97.873206239014, None, None, None, None, None, None, 100.18369437703, None, None, 92.6931194440373, None, 105.194981251041, None, 96.5479072310428, None, 92.1239687810118, None, 91.9545413510116, None]"
CC(C)C1=NCC(=O)O1,"[None, None, 106.822739597033, None, None, None, None, None, None, None, None, None, 85.1454411920457, None, None, None, 80.0287328060161, None]"
CONC(=O)c1ccc[nH]1,"[55.7002088759807, 61.0290153040099, 77.1930196350416, None, 110.907823187028, None, None, None, None, None, 98.1085221140263, None, None, 90.4792676920266, 116.920614425042, 117.989889761054, 118.200105276022, 96.7135696070169]"
C=COCC1CC1,"[None, 101.938209541024, None, 97.3178607739893, None, None, None, 115.708267037, None, 108.298640765017, 96.0132695630015, None, 105.96995486601, None, None, None, None]"
COC(=O)CC1CNC1,"[92.9642033319593, 100.929175069003, None, 95.6078987489905, 87.5801761119981, None, None, None, None, 98.1781756129931, None, None, 92.9378479540258, None, 98.9581693000213, None, None, 93.5421391209983, None, None]"
CN1CCNC(C)(C)C1=O,"[92.5080042889696, None, None, None, None, 69.6258886040278, None, None, None, None, 92.5569499909887, None, None, 90.1416678500229, None, 89.9709854019901, None, 94.0384987399935, None, None, None, None, None, None]"
CC(C)=CC1(O)CCC1,"[96.4104827599974, None, None, 95.5049872730007, 83.2277736880006, None, None, None, None, None, None, None, None, None, None, 107.106373664995, 101.482638006997, None, None, 98.2446915670035, None, None, None]"
C#CCCCC1=NCCO1,"[None, 125.075721388999, 79.5499434389764, 82.8487582519588, 107.273918568, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(CC)NC(C)C,"[None, 79.1200997739916, None, None, 81.891807026985, 81.7161045070006, 80.6700470039664, None, None, None, None, None, None, 90.168023227992, None, None, None, None, None, 92.4960816179997, 88.4781414910139, None, None, None, None, None, None]"
CCNc1cc(N)ccn1,"[81.3032035849729, 81.0766728359742, 102.772796510985, None, None, None, None, None, None, None, 100.972473190001, None, None, 89.4087373380185, None, 94.0968570770245, 113.688943075033, None, None, 114.20663800001, None]"
CCc1c[nH]c(N)c1CC,"[77.6391785339852, 106.110516882012, None, None, None, 110.131594554026, None, 106.918120964935, 76.9953543000413, None, 99.4074657440284, None, None, 86.2015388390189, None, 116.71353645503, 76.7205053580218, 76.367217791022, None, 87.4910698340448, None, 99.4313110860395, None, None]"
O=C(O)/C=C/NC1CC1,"[None, None, 113.978224724016, None, 103.50321698696, 95.2527286549955, None, None, None, 111.985256140019, 115.117153558994, 104.709916794017, 86.473877745009, 98.5333457070238, None, None, None, None]"
CC(=C(C#N)C#N)[C@H](C)O,"[108.45677303301, None, None, None, None, None, None, None, None, 84.4878117600296, None, None, None, 100.766650238021, None, None, 104.33341139404]"
N#CCNCc1ccco1,"[None, None, 77.5255994050223, 71.4036216009981, 104.997943425003, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCC(C)(C)CO,"[None, 124.079237097018, 76.9489186340158, 86.6646404809911, 87.0737763490282, None, 83.0094005560169, 95.5213025069951, 131.468783081016, 87.3316825480191, None, 95.8319194620313, None, None, None, None, None, None, None, 94.2016510800096, None, 102.456531975035]"
CCc1cc(CN)no1,"[78.9368671459905, 110.419621184976, None, None, 100.892779547024, 78.8954515520237, None, None, None, 100.520039201037, None, None, 86.2755849010103, None, 119.800253226013, 78.9374946550246, None, None, None]"
CCCc1cc(CO)no1,"[89.5725171870331, 77.2940485840005, 110.927903475013, None, None, 104.302663453011, 86.4481498760383, None, None, None, 100.098980661995, None, None, 97.5657268290412, None, 86.7368040160229, None, 119.842923838048, 81.7117119440473, None, 103.979496318042]"
CCCc1cc(CN)no1,"[89.4878034719973, 77.0744204339843, 110.530690277981, None, None, 100.579025046995, 78.9745176860381, None, None, None, 100.011129402002, None, None, 97.6008673330239, None, 86.6577378820442, None, 119.479596127002, 79.0058931360303, None, 99.7350254420218, None]"
CCc1cc(CNC)no1,"[78.6300152450162, 110.033703149988, None, None, 99.8793525120141, 74.657883274986, None, None, None, None, 101.092954918018, None, None, 86.0760370390147, None, 120.339910965935, 78.0552170010049, None, 93.7441970190588, 91.9771316750259, None, None]"
CNCc1c(C)noc1C,"[84.171547223972, None, None, None, 109.966559686979, None, None, None, 111.925015276028, None, 91.6790649000293, None, None, 94.3215052990281, 82.7006661280473, None, 93.3651815829813, None, None, 89.5147863590361, None, None]"
CCn1ccnc1CN,"[84.3033241140317, 80.3418597969745, None, None, None, None, 101.431809777947, 75.6731928370264, None, 100.705154355998, None, None, 91.1940004430056, None, 118.390240503006, 115.35748950603, 78.2189968500195, None, 98.8389425900013, None]"
COCc1nc(CN)no1,"[86.1281202860259, 73.7636829500321, 105.848845629031, None, None, 104.184064252025, 79.1897532730654, None, None, None, 97.1189404210278, None, None, 82.9792801240216, None, 78.7059438340385, None, 100.381987221029, None]"
COCc1cc(C=O)no1,"[85.507513885059, 72.3793980961028, 106.724848193138, None, None, 100.766650238128, None, None, None, None, 96.3634195851875, None, None, 82.2476046301568, None, 122.425750882019, 92.0737680611029]"
NNCC1CCC1,"[66.9100296520004, None, 81.9746382150255, None, None, None, None, 80.1567446420139, None, 78.022586533016, 90.4221643730281, None, 97.2023991180311, None, None, 98.5157754550325, None, None, None]"
COCCC(=O)OO,"[85.2590203210086, 85.6455658649958, 82.6015197060123, None, None, 83.7209957620038, 49.8631201579863, 95.38827059901, None, None, 94.1307425630103, None, 93.3808693079061, None, 96.1676367770041]"
Cc1cc(C)n(CC=O)n1,"[108.656948404004, None, None, 111.172631985001, None, 82.5343762430035, None, None, None, None, 91.4757519840076, None, None, 118.74415557904, 89.3547715640121, None, None, None, None, 89.0811776400608]"
C[C@H](O)[C@@H]1N=COC1=O,"[None, None, None, None, None, None, None, None, None, 101.350233608046, None, None, None, None, None, 112.152801043024]"
CN(C)C=C1N=CC=N1,"[75.748493916979, None, 114.312059511994, None, None, None, None, None, None, 89.5166688860314, None, None, None, None, None, 109.409959204029, 112.617157702993, None]"
CCN(CC)CC#CC=O,"[81.5811900720558, 78.3890517889825, None, None, 63.3263257529882, 116.540971480038, None, 112.349211359991, None, 99.0855536270207, None, None, 91.0597135170593, None, None, None, None, None, None, 68.6400719650198, None, 86.3540235260263]"
Cc1ncc(N)cc1N,"[100.026189617964, None, None, None, 106.078513923022, None, None, 106.603738956015, None, 89.1414185040157, None, None, 106.433684017017, 91.3069520630058, None, 112.101345305011, 91.7788388310271, None]"
C[C@@H]1CC(=O)n2cccc21,"[None, None, None, None, None, None, None, None, None, None, None, 101.001966113033, None, None, None, 93.0206791420307, None, 119.990388453032, 116.918731898011, 117.82359987601]"
COCCC1(N)CCCC1,"[82.7891448970379, 84.1652721340235, 86.0622318409782, 79.9841796669859, 83.8615577780413, None, None, None, None, None, 95.0161577620577, None, None, 91.8541399110154, None, 98.2748119990345, None, 100.075135320055, None, None, None, None, None, None, None, None, None]"
NC1(CCO)CCCC1,"[87.6498296110006, 83.2811119529729, 89.9722404199869, 97.4722279879919, None, None, None, None, None, 100.038739798004, None, 98.8339225180139, None, 90.8896585779892, None, 104.67038372701, None, None, None, None, None, None, None, None]"
CNC(=O)C1(N)CCCC1,"[99.0717484289842, 99.3629126050338, None, 81.3195188190031, 80.6769496030203, None, None, None, None, None, 91.9043406310313, None, None, 108.962545287017, 98.0564388670151, None, None, None, None, None, None, None, None, None]"
Cc1cnc(C)n1N,"[112.059929710973, None, None, None, 110.163597512981, None, None, None, 86.2492295230412, None, None, 114.831636964037, 88.2083126210174, None, None, 84.1966475840157, None]"
CCCC1CNC1,"[89.2167195839683, 88.9788936729624, 90.0908396209729, None, None, None, None, 100.133493656979, None, None, 97.3630414219822, None, 96.9721033150062, None, 98.1191897669993, None, None, 92.9610657870029, None, None]"
CC(C)(O)C1CNC1,"[86.24295443295, None, 96.7374149489923, 86.6502077739919, None, None, None, None, None, None, None, None, None, None, 105.544503764015, 99.085553626985, None, None, None, None, None]"
CCOCC1CNC1,"[87.5368779910361, 87.0706388040005, 86.7474716690317, 87.4440066590209, None, None, None, None, 101.33831093704, None, None, 93.7291368030255, None, 94.5480360480268, None, 99.2342732600376, None, None, 93.725371749035, None, None]"
CCCOCC1CNC1,"[90.2257540559889, 85.594110126983, 87.1013867449942, 87.5117776309925, 87.4113761909963, None, None, None, None, 99.9226506330118, None, None, 98.0746366280048, None, 93.793770230005, None, 94.4827751120133, None, 99.2179580259718, None, None, 93.6613658310183, None, None]"
CC(=O)C(=O)NCCO,"[91.2109431861055, None, 82.9052340621016, None, None, 108.385237007119, 80.0902286881105, None, 93.2578775441096, None, None, 115.348076871125, None, None, 91.6056463471077, None, 104.119430825117]"
COc1coc(C(=O)O)n1,"[67.1698183780579, 108.025046840994, None, None, None, 109.285084913023, None, 111.533449660054, None, None, None, None, None, 121.922488664077, None]"
Cc1cc(C#N)ncc1N,"[105.553916398991, None, None, None, None, None, None, None, 109.741911465011, None, 90.8482429840224, None, None, 113.024411044035, 106.250451389016, 93.7429420010263, None]"
CNc1ccc(CO)cn1,"[80.5947459240138, 103.738532862008, None, None, None, None, None, None, None, None, None, None, None, 93.5753970979856, 113.292357386964, 111.859754340014, None, None, 103.247820824035, 106.343322721031]"
Cc1ccc2n1CCCC2,"[110.271529060994, None, None, None, None, None, None, None, None, None, None, 85.6097978520148, None, None, 117.22621130802, 117.24440906901, 89.6992740049984, None, 97.8129653749877, None, 97.8669311489942, None, 83.1248622120108, None]"
CCn1ncc(CN)c1C,"[83.7222507800006, 94.295777429986, None, None, None, 101.084797301003, 76.080446177997, None, 111.053405274981, None, 100.741549878049, None, None, 90.398319031017, None, 114.825361873982, 82.6661531330274, None, 98.0953444250239, None, 88.4668463290067, None, None]"
CCc1ocnc1C(=O)O,"[76.6897574168497, 116.443080075857, None, None, None, None, 114.918860714853, None, 112.718814160843, None, 101.465695263861, None, None, 83.7166031988722, None, 117.938434023005, 113.666980259875]"
Cc1ccoc1CCC#N,"[110.590931142008, None, None, None, None, 112.003453901044, 68.2604290200153, None, None, None, 90.8143574980367, None, None, 118.230225708053, 117.579498875055, 84.8743573040168, None, 93.1963816620151, None]"
CCC(=O)c1ncco1,"[83.7893942430094, None, None, 103.564085360021, None, None, None, None, None, 100.451640720032, None, None, 88.1800747160173, None, 117.492902633024, 119.621413161036]"
C1CC(CNCC2CC2)C1,"[None, None, 81.6709238590433, None, None, 90.0412664100267, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCN(CN)CCC,"[89.1163181440077, 86.615694778972, 79.5995166499226, 76.8711075179626, 73.2535181330003, 82.0819422540043, 77.0537126369653, 79.4156565129588, 88.3670723979732, 99.3233795380266, None, None, 96.9928111119896, None, 96.4431132279863, None, 90.1667682099595, None, 89.343476402005, None, 98.0871868080088, None, 90.2634045959652, None, 96.2937660860067, None, 100.028699653994, None, None]"
CCNC(=O)C1=CCCC1,"[82.9504147100588, 95.5049872730363, None, None, 103.152439456061, None, None, None, None, None, 100.967453118013, None, None, 90.7045434230642, None, 105.303540308052, 111.061562892032, 80.7516231740814, None, 95.3707003470543, None, 85.2201147630712, None]"
COCCn1ccc(N)n1,"[84.333444546027, 86.3496309630017, None, 81.28626084198, None, None, None, 109.047259002017, None, None, 95.6355091449921, None, None, 94.6415348890405, None, None, None, 117.501060250039, 119.374802124017, 90.530723429968, None]"
Cc1cc(=N)n(O)cc1O,"[104.361021789971, None, None, None, None, 44.0028136070149, None, None, 111.122431265021, None, 90.9097388660455, None, None, 113.58101152702, 105.169880891033, 74.4156648010268, 103.168127181022, 71.1243800960254]"
CC[C@@H]1CCC[C@@H]1N,"[89.4432503329671, None, None, None, None, None, None, None, 99.2135654630185, None, None, 97.8430858070187, None, None, 96.7003919180145, None, 95.1435420890215, None, 96.2140724429939, None, None, 99.0441380330183, None]"
C[C@H](CN)n1ccnc1,"[None, None, 86.927566752005, None, None, None, None, None, None, 100.653071109022, None, None, None, 87.627239287022, None, 98.1116596590183, None, 118.205752857008, 115.246420413025, 114.162712370014]"
CCc1cc(C#N)ncn1,"[80.9863115400596, 100.006736839013, None, None, None, None, None, None, None, None, 100.467955954062, None, None, 86.7380590340198, None, 114.661582025039, 107.668621729073]"
CN(C)C1(C)CCNCC1,"[78.2691975700354, None, 74.1508560030176, 79.9502941810001, None, None, None, None, None, None, 89.6007550920688, None, None, None, None, None, 100.279703254038, None, None, None, None, None, None, 96.77506548904, None, None, None, None]"
CCCNC(=O)CNC,"[90.3926714500312, 81.6125655219766, 99.9847740239976, 100.178674305007, None, 82.0097787190082, 81.6859840749696, 81.9106322969731, 99.8831175660402, None, None, 97.5381164330396, None, 91.6389043240237, None, 108.130468353013, 84.7708183190285, None, 92.2350378739811, 92.7521052899954, None, None]"
CCN(CC)[C@H](C)CNC,"[79.3114900189721, 74.2951830729743, None, None, None, None, None, 81.9206724410191, 82.0756671639845, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC[C@H](C)N1CCCC1,"[83.1317648109933, 81.9187899139882, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC[C@H](C)N(C)C,"[82.3831465740286, 82.3825190649945, 81.9194174229866, None, None, None, 77.1591341490201, None, 100.341199136025, None, None, 90.3016826450113, None, 92.8995699050155, 87.3743531600184, None, None, 99.6126611870097, None, None, 90.149825467038, None, None, None, None, None]"
C[C@H](C(=O)O)n1cncn1,"[None, None, None, 111.641381208031, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)[C@@H]1CCCN1C,"[None, None, None, None, None, None, None, 76.9451535800253, None, 99.7205927350225, None, None, None, 100.572749957011, None, None, 95.9348309380212, None, 96.8597792040044, None, 90.6505776490221, None, 90.0469139910124, None, None]"
COC(=O)OC1CCCC1,"[92.6962569889937, 102.996817223991, None, 103.624326224011, 93.1323757439627, None, None, None, None, None, 98.5057353109865, None, None, 95.8796101460179, None, None, None, None, None, None, None, None]"
NC1CNCCNC1,"[87.1980231309999, None, None, None, None, None, None, None, 97.7728047990178, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1nccc1C=O,"[84.4338459860232, None, None, None, None, None, 106.46254943098, None, None, 101.54789894301, None, None, 90.2119488580238, None, 116.328873438003, 119.013356940002, 90.5012305070068]"
CNc1ncccc1OC,"[80.1818450019862, 104.660343582964, None, None, None, None, None, 102.783464163994, 56.0767142759932, None, 90.5363710110251, None, None, 94.4150041399703, 106.914983420014, 113.006840792008, 110.417111149018, 96.8215011550297, None, None]"
COCCOCOC(C)=O,"[87.3850208128845, 85.4911986508862, 84.0623606578553, 84.7369328328643, 87.9573090208664, 94.4601847878563, 97.8769712928618, 94.8341801519108, None, 95.6882199010374, None, None, 94.9910574019427, None, 97.7031512998726, None, 96.2856084688846, None, 97.28774034178, None, None]"
C=Cn1cc(CO)cn1,"[None, 112.363644067026, None, None, 106.04713847303, None, None, None, None, 111.326371690041, None, 110.70513778004, 118.363257616038, None, None, None, 115.149784027019]"
CCn1cc(CO)cn1,"[84.5888407090242, 99.3321646639688, None, None, 105.847590610998, 84.8800048849312, None, None, None, 101.274932528022, None, None, 91.1218369080094, None, 117.999929904993, 86.0383864990028, None, 103.717825064989, 115.339291745004]"
C=Cn1cc(C(=O)O)cn1,"[None, 114.585025927018, None, None, 116.981482798031, None, None, None, None, None, 111.633223591016, None, None, None, None, None]"
C[C@H](O)CN=C(N)N,"[None, None, None, 86.1645158080054, None, 99.2386658230265, None, None, None, None, None, 103.687077124031, 87.6906176960403, None, 98.2377889680209, None, None, None]"
CNC(=O)c1[nH]ncc1N,"[None, 96.4387206650331, None, 107.109511209987, None, None, None, None, 107.890759915012, None, 92.97236094901, None, None, None, 98.2195912070312, 116.043984352008, 82.155360807033, None]"
CCCc1no[nH]c1=O,"[90.6876006800357, None, None, None, None, None, None, None, None, 100.523176746029, None, None, None, None, 86.3471209270437, None, 84.8655721780746]"
C[C@@H]1NCC[C@@H]1CO,"[None, None, None, None, None, None, None, None, 100.084547954995, None, None, None, 93.4367176090147, 93.2823503950121, None, 96.3558894769925, None, None, 91.6721623010111, None, None]"
CC(C)(C)[C@](C)(O)CN,"[83.1882406209934, None, None, None, None, None, None, 88.677061844011, 99.1777974500018, None, None, None, None, None, None, None, None, 98.8847507470283, None, None, 105.262752223012, 91.4870471460148, None, 98.3664283130172, None]"
C[C@H](O)c1ncccc1O,"[None, None, None, None, None, None, None, None, 114.17212500499, None, 103.057685597051, None, None, None, 103.87909487801, 107.285213730043, 112.022279171032, 112.869416321033, 89.0504296990314]"
CCN[C@H](CN)CC(C)C,"[82.0298590069931, 82.4415049109526, None, None, 87.4722445639853, None, 85.6160729419989, 86.4569350020161, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1ncc(N)c(C)n1,"[71.1375577849922, 105.901556385005, None, None, None, None, None, 100.548904615, None, None, 97.1553359430429, None, None, 104.97723562802, 88.4693563650004, None, 89.7463371800579, None, None]"
COC(=O)C[C@H](O)CCO,"[91.3107171169606, 101.213436645999, None, 95.6988875540105, None, None, None, 87.4609494019781, 96.9080973969538, None, None, None, None, None, None, None, None, None, None, None, None]"
CONCC[C@H](N)C(=O)O,"[55.6180051970455, 56.2116287109736, 71.3101227600202, 87.4565568389892, None, None, None, None, 112.090050143004, 95.2539836729923, None, None, 83.8320648551514, 93.2202270039193, None, 98.892280855152, None, None, 99.9182580700585, None, None]"
CONC[C@H](N)C(=O)O,"[53.785678916999, 59.214259276026, 70.5439342709928, None, None, None, None, 111.401672769994, 95.4861620030125, None, None, 79.6302645910233, 93.2490924180247, None, None, 99.0020949300174, None, None]"
CCCc1noc(N)c1C,"[89.1539686840197, None, None, None, None, None, 114.118786740018, None, 111.638871171966, None, 100.252092858, None, None, 96.4330730840117, None, 89.4620756030265, None, 84.2054327099935, None, 88.950655767998, None, None]"
NC/C=C/CN=C(N)N,"[72.8613250080274, 92.7119447140255, None, 88.0119023039782, 67.5387936699824, None, 98.4153740150363, None, 99.3302821370092, None, 77.6040380300026, None, 107.929037964022, 108.047637165008, 73.7919208550321, None, 98.5590735760302, None, None, None]"
COc1ccnc(CN)n1,"[84.4470236749899, 106.505220042979, None, None, None, None, 94.2236138949899, 79.4300892199937, None, None, 97.9836478230205, None, None, 115.545742206018, 106.084161504007, 75.078941813993, None, 99.4739816980031, None]"
COC(OC)[C@H](C)C(=O)O,"[None, 88.4379809150082, None, None, None, None, None, None, 111.530939623989, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1cnccc1CN,"[67.0016459660188, 102.370563242002, None, None, None, None, None, 97.080034862912, 76.351530066026, None, 96.9156275050061, None, None, 104.194104396035, 106.629466825057, 111.638871172001, 77.5720350710121, None, 101.896793946986, None]"
C#CCCNC(C)=O,"[None, 126.437415918985, 73.6406911860216, 99.6540767809764, 98.9004384719887, 89.873721506986, None, 131.569184521012, 90.1937510969984, None, 92.8211312799995, None, None, 97.3925343450148, None, None]"
CC[C@H](N)CC1CC1,"[89.3648117080224, None, None, None, 96.823383682025, None, None, None, 99.5423801790444, None, None, 97.9591749720466, None, None, 98.9945648220364, None, 95.2106855520303, None, 104.565589724025, None, None, None, None]"
C=CCC(C)(C)CCN,"[None, 99.138891891993, 70.9718954089824, 84.8329417100143, None, 84.2135903270085, 80.2107104159846, 85.7127093280046, 109.163975676008, None, 104.786472892002, 85.3600492700033, None, None, None, None, None, None, None, 97.1434132720017, None, 89.0466646450053, None, 99.1677573059915, None]"
C[C@H](N)C[C@@H]1CCOC1,"[None, None, None, None, None, None, None, None, None, 100.865796659985, None, None, None, 99.1401469099899, None, 98.1248373479851, None, None, 96.6821941569891, None, 92.1151836549983, None, 92.0913383129872, None]"
NCCc1ccc(CO)o1,"[87.3492528001175, 67.1076949871077, 110.573360890088, None, None, None, 106.641389496099, 79.2405815021154, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)CCC(C)(C)C,"[None, None, None, 88.0420227360449, 83.3237825650079, 86.392301575001, None, None, 100.709546919023, None, None, None, 99.0121350740277, None, 96.2121899160343, None, 96.4399756830299, None, 100.043132361029, None, None, None, None, None, None, None, None]"
CC1=NC=CN/C1=C/N=O,"[100.129101094026, None, None, None, None, None, None, 61.3032367369953, None, None, 87.3580379260239, None, None, 110.978104195065, 113.904178662025, None, None]"
CCc1nccnc1C=O,"[79.1313949359987, 100.407087581001, None, None, None, None, None, 92.5939730220379, None, None, 100.48238866099, None, None, 85.7020416750316, None, 106.318849870057, 107.843069231061, 92.0172922510315]"
N#CC1(CO)CCCC1,"[None, None, 73.8565542820116, 96.4575459349499, None, None, None, None, None, 94.1426652340159, None, 103.63499387702, None, None, None, None, None, None, None, None]"
C=Cn1ccnc1CN,"[None, 93.4398551540068, None, None, None, None, 101.451262557005, None, None, 111.124941301015, None, 107.872562154022, 118.149277047008, 115.654928772028, 77.7634253160282, None, 99.6396440740129, None]"
COCCCN(C)CCN,"[85.8338185650199, None, 85.208819600957, 82.5801843999948, 77.9046148409928, 78.9431422360103, 80.4535563990136, 74.1508560030176, 86.8629333250255, 95.2332758760089, None, None, 94.4037089780345, None, 98.2515941660217, None, 92.5676176440331, None, 93.2126968960096, None, None, 91.281224194035, None, 89.0228193029228, None, 100.510626566025, None]"
COC1CN(CC#N)C1,"[84.6879871309879, 89.5800472950141, None, None, 72.6046738270334, None, None, None, None, 95.7679135440145, None, None, 96.9896735670332, None, None, 80.0149276080152, None, None, None]"
CCn1ccc([C@H](C)N)n1,"[84.1464468639997, 94.7846069409646, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)c1ccn(C)n1,"[None, None, None, None, None, None, 94.4978353280109, None, None, 101.119310296022, None, None, None, 99.6139162050065, None, 118.514487285013, 117.25821426701, 93.0294642680085, None, None]"
Cc1cccc(CN)c1N,"[103.460546374997, None, None, None, None, 94.9295615200267, 75.8018321820584, None, 105.870808444011, None, 90.0607191890489, None, None, 110.802401675044, 111.823358818035, 107.701879706025, 81.0584750750558, None, 97.5500391040452, None, 90.4114967200194, None]"
CCc1cc(C)nnc1N,"[78.4543127250317, 101.40043432799, None, None, 101.900559001047, None, None, None, 107.056172945015, None, 98.8395700990354, None, None, 86.258014649019, None, 110.356242776029, 90.5746490600355, None, None, 94.7400538020414, None]"
CNc1nccc(CO)n1,"[90.4811502189862, 110.386363208025, None, None, None, None, 97.1176854029953, 88.2340404899881, None, None, 91.5711333520165, None, None, 103.126084078021, 105.31232543403, 115.272148281995, 78.0652571450153, None, 104.514133986048]"
CC[C@H](O)C(=N)N,"[89.9201571730114, None, None, None, None, 100.39955747302, 99.5869333180033, None, None, 97.4916807670142, None, None, 101.992802824029, 93.9688452410267, 102.228746208004, None]"
CCOC(=N)CC(C)(C)O,"[89.6716636089968, 81.2084497259625, 102.509242730973, None, 100.705154355998, 79.3001948570006, 85.28223815395, None, 96.0427624859983, 101.183316213968, None, None, 95.8808651640147, None, 95.682572320016, 94.1263499999857, None, None, None, None, None, None, None, 104.40996749199]"
CC(C)(O)CC(=N)N,"[86.8139876230421, None, 99.3415772990164, 83.248481484984, 98.8301574640235, None, 105.746561662039, None, None, None, None, None, None, 105.658710402047, 93.4404826630409, None, 96.1902271010184, 103.131731659042, None]"
CN1CC[C@](C)(CN)C1,"[78.3300659430244, None, None, None, None, None, 87.8851454860129, None, None, 90.7629017600239, None, None, 89.5085112690163, None, 95.79175888599, None, 99.7124351180074, None, None, 90.8200050790224, None, 97.7219765700034, None, 89.4953335800139, None]"
CCNc1nccnc1N,"[82.8851537740096, 70.794310361967, 102.459669520027, None, None, None, None, None, 106.145029876996, None, 100.524431764026, None, None, 90.826907678005, None, 85.081435274029, 108.266637806026, 108.70714912402, 85.616700451033, None]"
C=C=CC(C)(C)/C=N/O,"[None, None, None, 64.2788844150445, None, None, None, 62.1051932390037, None, None, 89.4062273020249, None, None, None, None, None, None, 104.338431466028, 82.1892462930188]"
COC1OCC(CO)CO1,"[92.0882007680665, 92.4841589470655, None, None, None, 86.4023417190113, 94.5769014619896, None, None, None, 95.8494897140583, None, None, 96.3245140270717, None, None, 98.0777741729255, 93.1330032530682, None, 104.507231387029, None, None]"
CCCCC(=N)C(C)C,"[89.9414924789932, 87.8443574010089, 80.221378069029, 86.6213423599934, None, 84.4238058420129, 77.4088827310316, None, 100.648678546034, None, None, 97.4885432220221, None, 97.8092003210329, None, 87.89644064802, None, 89.1953842780221, 85.5526945330163, None, None, None, None, None, None]"
NNc1ccc(CO)cn1,"[63.3790365090335, 86.4701126910185, None, None, None, 101.017026328924, 83.5120352649963, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1ccnc(NN)c1,"[None, 103.282333819019, None, None, None, None, 86.3013127700167, 64.2939446310421, None, None, 97.2049091540605, None, None, 115.372549722027, 106.123067062016, 73.0953858650429, 78.5264762600279, None, None]"
CON(C)C(=O)C(C)=O,"[58.8898371229533, 63.2183942049754, 78.4248198019992, None, None, 76.1030365019399, 85.58909005496, None, 97.964822552961, None, None, 92.8355639869987, None, None, 93.9801404029625, None, None]"
COC(=O)C1(CN)CC1,"[91.9670915309799, 99.8912751830196, None, 102.285222018039, None, 84.9264405510279, None, None, None, 98.3281502640425, None, None, 89.757004833031, None, 97.4897982400189, None, None, None, None, None]"
CC(C)CCNC1CC1,"[87.0932291280505, None, 85.4089949720224, 80.6154537209972, 78.1618935309853, 92.3831299979996, None, None, None, None, None, None, 94.7946470850106, None, None, None, 97.1314906010318, None, 89.8975668490328, None, 89.9873006360203, 97.8443408250155, None, None, None, None]"
CCNCC1CCOCC1,"[82.3869116280191, 85.3104760589857, 83.080936581979, None, None, None, None, None, None, None, 100.373202095016, None, None, 90.2928975190334, None, 92.5594600270537, 90.4102417020225, None, 95.7340280580288, None, None, None, None, None, None, None, None]"
CCNCCC(C)(C)O,"[83.7617838469722, 83.5082702110058, 85.157991372014, 84.676064460018, 87.3122297689969, 83.2302837240299, None, 100.248955313008, 100.514391620016, None, None, 91.4832820920243, None, 93.5095086530093, 90.2684246680239, None, 99.1608547070089, None, None, None, None, None, None, None, 106.68657014402]"
C[C@@H](CO)c1ccoc1,"[None, None, 97.4220272680117, None, None, None, None, None, None, 101.380981549039, None, None, None, 93.4762506759863, None, 103.746062970025, 117.893880884011, 117.688057932031, 117.940944059035]"
C[C@@H](C=O)c1ccoc1,"[None, None, None, None, None, None, None, None, None, 100.784220490048, None, None, None, 89.2775879570286, 119.191569496016, 118.592925910029, 118.176887443045]"
CN1C[C@H](N)C[C@H]1C(N)=O,"[79.2832521140077, None, None, None, None, None, None, 104.302035944012, None, None, 91.0057477430172, None, None, 89.9942032350385, None, None, 98.933068940049, None, 97.3398235890052, None, None, None, None]"
CCNCC(C)(C)C=O,"[82.7621620099991, 82.0129162639646, 82.3272982729556, 65.6970547549952, 75.7516314620068, None, 81.491456284997, None, 100.348101735008, None, None, 90.7447039990342, None, 92.3241441520415, 88.3388344930089, None, None, None, None, None, None, None, 87.9359737150272]"
CON1C=CCC1=O,"[55.7046014389696, 44.6209099719881, None, None, None, None, None, None, 98.4360818120197, None, None, 116.302518060033, 116.290595389028, 74.0360218560222, None]"
Cc1c[nH]c(C(N)=O)c1,"[114.252446157037, None, None, None, 111.916857659013, 102.703143012019, None, None, None, 90.4278119540495, None, None, None, 94.6057668760594, 112.206139308032, None, None]"
CCON1C(=O)CCC1=O,"[92.4063478309766, 69.2926813249773, 75.1561254210121, None, None, None, None, None, None, None, None, None, None, 97.356138822964, None, 93.9575500790552, None, None, None]"
COCN1C=CCCC1=O,"[85.5664997310171, 83.2779744080165, 84.3554073610072, None, None, None, None, None, None, None, 96.1136710030333, None, None, 94.1332525990397, None, 111.367159775045, 112.425767458048, 83.0558362220423, None, 90.8099649350477, None]"
CNCc1ccncc1C,"[84.5612303130226, 72.7414707890447, 93.737921929039, None, None, None, None, None, 103.996439061035, None, 91.72738309305, None, None, 94.0102608349935, 77.1208561000454, None, 111.781315715034, 106.076003887028, 105.81684267004, 91.0666161160418, None, None]"
CNCC1(C)COC1,"[81.9614605259161, None, 81.7612851549935, 90.8846385060019, None, None, None, None, 91.6903600620008, None, None, 92.4220355560083, 90.1535905209928, None, 99.1131640230223, None, None, None, None, None, None]"
CCc1nnc(CNC)o1,"[80.6505942249441, 113.704003290995, None, None, None, 104.489033626004, 71.9464168860188, 84.2688111189405, None, None, 101.248577150017, None, None, 87.8449849100073, None, 77.401352623015, None, 93.8897791070123, 92.2218601849787, None, None]"
CCc1nc(CO)no1,"[81.7888955510308, 112.566329474014, None, None, 107.25007322606, 86.2586421580174, None, None, None, 100.614793060083, None, None, 88.1286189780402, None, 81.6872390930734, None, 105.436572216037]"
CC[C@H](OC)C(=O)NN,"[None, None, None, None, None, None, 83.0307358619987, 82.9002139900072, 99.703649991994, None, None, 96.9764958779951, None, None, 94.8335526430194, None, None, 82.5092758829955, 87.4697345279916, None]"
COCc1noc(CN)n1,"[85.5332417540297, 74.8674712810275, 105.410844346995, None, None, None, 106.240411245005, 79.4558170890001, None, None, 96.6495636890358, None, None, 84.7877610620214, None, 76.524095041054, None, 101.22159426305, None]"
CCO[C@H](C)C(=O)NN,"[None, None, None, None, None, None, 83.2196160710212, 83.7442135950165, 101.222221772048, None, None, 94.4011989420409, None, None, 101.523426092037, None, None, 83.4172814060215, 88.2547482870428, None]"
CCCn1ncc(N)n1,"[91.342092567024, None, 84.9182829339415, None, None, None, 111.176397039028, None, None, 100.644913492043, None, None, 98.4028238350323, None, 90.6035144740339, None, 117.931531424023, 90.4667175120226, None]"
CCNCc1noc(C)n1,"[83.540273170032, 84.3579173969652, 75.2678220230155, 103.48125417198, None, None, None, 114.175262550018, None, None, 100.450385701999, None, None, 91.3891557420122, None, 95.7547358550478, 78.4323499099802, None, 93.1330032530325, None, None]"
CCn1cnnc1[C@H](C)N,"[86.5504338429228, 88.3200092229137, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCn1cnc(N)n1,"[86.1889886590149, None, 80.0958762689892, None, None, None, 114.804026568036, None, None, 98.5157754550325, None, None, None, None, 116.644510465026, 95.5363627230284, None]"
CCCc1nc(CO)no1,"[90.2288916010524, 80.5727831089622, 113.323732836992, None, None, 107.26387842399, 86.2925276440032, None, None, None, 100.864541642024, None, None, 98.1882157570034, None, 89.1753039900372, None, 81.7242621240156, None, 105.419001964046]"
CCCn1cc(N)nn1,"[90.5508037179887, None, 79.9251938209921, None, None, 111.143766571003, None, None, None, 100.772297819007, None, None, 97.3486087150187, None, 92.0982409120054, None, 113.561558747998, 89.2186021109992, None]"
COCCN(C)CC(=O)O,"[87.3141122959208, 86.1776934968651, 81.3326965078985, 81.057847565879, 81.2919084229301, 76.7437231909275, 88.4128805548576, None, 113.282317242847, 96.1061408949097, None, None, 91.8729651808965, None, 90.1140574539142, None, 92.044275137892, None, None, 88.3156166598891, None, None]"
CC(C)c1noc(CO)n1,"[79.5737887810232, None, 110.039978240007, None, None, None, 108.058304818017, 85.6210930140219, None, None, None, None, None, 85.7403197240419, None, None, None, 80.7453480839903, None, None]"
CN(C)C(=O)[C@@H](O)CN,"[93.4680930590069, None, 94.9854098210283, None, None, None, None, 88.8916699220399, 92.1992698610357, None, None, None, None, None, None, 107.514882024034, 94.6007468040721, None, 103.707157412016, None]"
CCn1ccc(=O)oc1=O,"[86.7807296459834, 89.8065780439772, None, None, None, None, None, None, None, None, 101.516523493161, None, None, None, None, 111.496426629076, 117.998674886924]"
O=CCCc1ncc[nH]1,"[None, 87.1471949019855, 74.5298714390238, 111.369669811039, None, None, None, None, None, 89.8141081520295, 89.4363477340202, None, 88.6030157820196, None, 115.626690867028, 118.911072973011, 98.1831956850161]"
CC[C@@H]1CC(=O)C=C1N,"[None, None, None, None, None, None, None, None, None, 99.9690862990015, None, None, 96.4857838400213, None, None, 93.7498446000089, None, 116.310675677013, 94.9515243350069, None]"
CNCc1ccoc1C,"[83.3099773670071, 72.1553773829906, 100.597850316984, None, None, None, None, 111.907445024001, None, 91.4343363900052, None, None, None, 82.0656270200098, None, 118.008087522008, 117.662957572023, 86.0396415169996, None, None]"
CNCc1occc1C,"[83.0125381009733, 67.0901247350094, 101.940719577017, None, None, None, None, 110.052528420047, None, 91.5949786939206, None, None, None, 76.5184474600326, None, 117.423249134022, 117.898900956034, 90.0525615720338, None, None]"
CCOCCN(C)C=O,"[87.748976033, 88.3432270559978, 87.0794239299783, 80.4146508410405, 98.339445426014, 95.3380698790297, 97.7979051590258, None, 101.298150360999, None, None, 93.8621687110463, None, 94.3428406050455, None, 93.4166373210298, None, 92.9190226840377, None, None, 93.329413570036]"
COCC1(O)CCNCC1,"[86.2780949369683, 88.3313043849922, 84.2863813710031, 100.011129402002, None, None, None, None, None, None, 95.7503432919876, None, None, 95.8526272590147, None, 105.89339876799, None, None, None, None, 98.3482305520274, None, None, None, None]"
Cc1ccoc1OC(C)C,"[110.196227981005, None, None, None, None, 109.901298751037, 47.7339821210114, None, None, None, 89.6346405780189, None, None, 117.73261107099, 117.608991798017, 95.1084015850745, None, None, None, None, None, None]"
CC[C@@H]1CC(=O)OC[C@@H]1C,"[89.0811776400251, None, None, None, None, None, None, None, None, None, 100.36127942401, None, None, 96.8478565330345, None, None, 91.7104403500571, None, 94.8611630390567, None, None, 99.6352515110596, None, None]"
CN1C=CCN1C,"[51.3434138890299, None, None, None, None, 56.9156938090151, None, 91.0766562600165, None, None, 112.186686529009, 115.346821853021, 74.1859965069646, None, 93.291763030024, None, None]"
C#C[C@H](C)[C@H](CO)OC,"[None, None, None, None, None, 95.4422363729807, None, 83.3507654519754, 131.549731742026, None, 100.747197458999, None, None, None, 92.4490184430116, None, 104.984765736001, 95.4761218590022, None, None]"
CC(C)C/C=N/CCO,"[87.9554264940138, None, 76.1676699289908, 90.6455575769991, None, 77.7602877710005, 76.8755000809872, 98.0796566999921, None, None, None, 95.3681903109893, None, None, None, 87.0103979400099, None, 95.9875416939951, 84.8178814940167, None, 93.6550907409984, None, 103.784968527998]"
C=CC[C@@]1(CO)CCCN1,"[None, 101.619434968972, None, None, 99.2273706610193, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C[C@]1(O)CCC=C1C,"[None, None, None, None, None, None, None, None, None, 109.005215899016, None, 106.588678740018, None, 95.8513722410179, None, 84.4953418680463, None, 111.753077810034, 87.5544482430274, None, None]"
CCCN[C@@H](CO)CCC,"[89.5549469350418, 80.7359354490497, 83.010028065051, None, None, 97.3360585350504, None, 87.769683830019, 87.6303768320497, 99.1978777380581, None, None, 97.3680614940409, None, 90.677560536061, None, 93.2340322020628, None, 91.6037638200411, None, 103.874702315093, 97.7426843670225, None, 95.4171360130798, None, 99.2625111650733, None, None]"
Nc1cccnc1CCO,"[106.158207565999, None, None, None, None, None, 100.585927645978, 78.4423900540262, 96.7280023139804, None, None, None, None, None, None, None, None, None, None, None]"
C[C@]1(O)CCC(=O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.76539522006, None, None, 108.163098821038, 98.4837724960776, None, 89.9195296640487, None, None, 105.292245146081]"
C[C@]1(O)CC[C@@H](O)[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 100.239542678032, None, None, 104.244932625014, 96.2981586489956, None, 96.1011208229937, None, None, 102.679925179006, None, 103.053920542989]"
C[C@]1(O)CC[C@@H](O)C1=O,"[None, None, None, None, None, None, None, None, None, 101.556056559918, None, None, 103.50384449603, 97.7878650150154, None, 97.7489594570066, None, None, 103.742925425033]"
CN1CCN=C1C=O,"[78.5898546689749, None, None, None, None, 95.1027540040174, None, None, 89.9113720470336, None, None, 87.8035693160048, None, None, None, None]"
C=C1OC(=O)N2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 113.57097138301, None, None, None, None, None, None, None, None]"
O=C(O)C1(CCCO)CC1,"[None, 110.068216145008, 103.960671048018, None, 87.3549003810319, 87.0361258090163, 95.8250168629774, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NOCCCN=C(N)N,"[55.8734013600071, 57.2495285969927, None, 78.3200257989784, 82.3938142270016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1cnc(N(C)C)o1,"[38.0904238089966, 107.833656596049, None, None, None, None, None, None, None, None, 97.0229315440205, None, None, 120.934789498038, None, None, None, None, None, None]"
CN(C)c1ncco1,"[None, None, 108.782450204008, None, None, None, None, None, None, None, None, None, None, None, 116.50332093999, 119.934540152031]"
CN(C)CC#CCCN,"[80.981918977035, None, None, 114.529805135015, None, 124.46139007798, 70.9166746170148, 88.6626291370118, 91.7047927690001, None, None, None, None, None, 78.8170129270078, None, 87.9196584810328, None, 89.6647610100142, None, 98.2647718550241, None]"
NCC=C=CCN,"[74.9590875949746, None, None, None, None, None, 98.146800163001, None, 79.6214794650098, None, None, None, None, None, None, None]"
CC(=O)[C@H](C#N)C1CC1,"[None, None, None, None, None, None, None, None, None, 94.856142966998, None, None, None, 105.647415240004, None, None, None, None]"
C=C(OC)[C@H](O)CC,"[None, 102.056181232976, 62.9931184740091, None, None, None, 90.9015812489591, 118.938683369012, None, 97.8493608970029, None, None, None, 110.651172005998, 98.2930097599885, None, 100.16361408901, None, None]"
CNCc1c(C)n[nH]c1C,"[83.3959461000041, 72.1804777429986, None, None, 108.157451239981, None, None, None, 110.686940019015, None, 91.1230919260419, None, None, 93.9431173720203, 82.8882913190373, None, 91.2768316310461, None, None, 103.572242977036, 89.062352370037, None, None]"
COC1=CN=C(C)CC=C1,"[59.2675975409983, 97.7910025600075, None, None, None, 97.9089742519593, None, None, None, None, 96.4506433359673, None, None, 103.996439060999, 86.60063456301, None, None, 79.3572981759991, None, None, 109.462669960003]"
C#C/C(=C\C(C)C)C(C)C,"[None, 135.778514892979, None, 99.7187102079916, 70.0387895259127, None, None, None, None, 126.181392247025, 107.216187740003, 79.6679151309996, None, None, None, None, None, None, 84.0887160360028, None, None, None, None, None, None]"
C=CCCN=O,"[None, 98.335052863025, 43.248547788993, 39.1484039830007, None, 109.78081702302, None, 106.233508646023, 83.9983547400169, None, 66.0967779880205, None]"
COCC1CCC(N)CC1,"[None, 85.9179047710216, 85.0494323150384, None, None, None, 87.4088661550383, None, None, None, 95.0456506850189, None, None, 94.1188198920404, None, 96.4449957550172, None, None, None, None, 89.6020101100299, 99.2317632240083, None, None, None, None, None]"
CCCN1C=CC=CC1,"[89.4269350989726, None, 62.6210056370212, None, None, None, None, None, None, 100.458543319014, None, None, 97.0969776060119, None, 89.4871759630345, None, 106.241038754004, 114.308921967037, 109.423136893031, 110.737768248029, 65.7616881820104, None]"
CN(C)CC[C@H](N)C(N)=O,"[80.7227577599759, None, 81.0214520440066, 83.0037529750312, None, None, None, 104.371061934052, None, 91.5830560230221, None, None, None, None, None, 91.1230919260062, None, 98.0332210340024, None, None, 101.785097345018, None, 117.674880243029, None]"
CCn1ccnc1CNC,"[84.7444629410237, 81.2341775949689, None, None, None, None, 101.464440245936, 72.4816820630229, 83.4549319459978, None, 100.50246894901, None, None, 91.5924686579983, None, 118.398398120021, 115.315446402993, 78.4850606660254, None, 93.7950252479662, 92.0066245979871, None, None]"
C=CCCC/C=C/C(=O)O,"[None, 98.9719744981291, 75.0218384951015, 73.2848935830995, 101.913109181123, None, 107.421383183127, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)/C=C/C(C)C,"[None, None, None, 100.472976026013, None, 98.6274720570001, None, None, 91.7775838129946, None, None, None, 109.067966799, None, None, None, None, None, None, None, None]"
CNCc1ccnc(C)n1,"[84.6522191180069, 74.4006045849935, 90.6311248700356, None, None, None, None, 101.733641607041, None, None, 92.1296163620332, None, None, 92.7106896959216, 72.2570338409837, None, 113.504455429, 104.856126391005, 92.3636772190487, None, None]"
CC[C@@H]1CC=C(C)C(=O)C1,"[89.4143849190399, None, None, None, None, 105.107757500011, None, None, None, None, 99.4821393150182, None, None, 97.2733076350304, None, None, 81.3872897910103, None, 106.909335839064, 89.437602752017, None, None, 91.6558470670523, None]"
CC[C@@H]1NCC[C@H]1O,"[None, None, None, None, None, None, None, None, 99.3974256000537, None, None, 98.4636922080213, None, None, 93.3087057730169, 89.0931003110307, None, 96.8685643300179, None, None, 102.434569160019]"
Cc1cc(=O)[nH]n1C(C)C,"[108.909207022045, None, None, None, None, None, 60.0921443670211, None, None, None, 91.8164893710391, None, None, 119.304521116016, 78.5741669440145, 93.3137258450399, None, None, None, None, None, None]"
CC(C)/C=C1/C=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 77.8186461079958, None, None, None, 107.728235083994, 113.49629781202, 112.644140589996, 78.8578010120118, None, None, None]"
C=C/C=C/[C@@H](C)C(=O)O,"[None, 115.019262154956, None, None, None, None, None, None, 110.206268125016, None, 107.459661231995, 107.969198539992, 108.94497503499, None, 101.38851165702, None, None, None]"
C=CC(C)(C)/C=N/O,"[None, 80.5144247719669, 63.1663109579642, None, 82.4295822399827, None, 62.0543650099894, 108.73538702902, None, 106.741790935988, None, None, None, None, None, None, 104.193476887001, 82.1352805190123]"
C=CC(CO)CO,"[None, 98.8966734179982, 72.8042216890289, None, None, None, 109.089929614016, None, 105.258359660024, 84.3704675770405, None, None, None, None, None, None]"
CC[C@H](O)CN=C(N)N,"[None, None, None, None, 85.9561828199963, None, 99.7168276809964, None, 99.8705673860006, None, None, 97.946624792007, None, None, 103.603618426992, 87.3894133760161, None, 98.146800163001, None, None, None]"
CCOC(=O)C=C1COC1,"[None, 95.4246661209894, None, None, 106.968321684951, None, None, None, None, None, None, None, None, 95.7139477700081, None, 113.350088214997, 78.2114667420028, None, None, None]"
COC1(OC)COC1,"[None, 92.5920904949357, None, None, None, None, None, None, 95.6932399729891, None, None, None, None, None, 95.2784565239662, None, None, None]"
O=C/C=C/CCCC(=O)O,"[None, 98.0300834890103, None, 102.10261689893, 72.4201861810354, 86.1118050519958, 95.1052640399754, None, None, None, None, None, None, None, None, None, None, None, None]"
CC#C/C(C)=C/OC,"[115.05440265901, None, None, 94.2769521599622, None, 101.03334156299, None, 85.8564088889985, None, None, None, None, None, 108.28107051299, None, None, None]"
C=CCCCC[C@H](C)C#N,"[None, 99.3566375149783, 73.9036174569641, 88.4442560049924, 90.233911673004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H](C)C(=O)OC(C)C,"[86.5567089330496, None, None, None, None, 100.003599294057, None, 89.0359969920679, None, 96.1406538900722, None, None, None, 101.646417856047, None, None, 97.0831724080468, None, None, None, None, None, None]"
C[C@@H]1COC[C@@H](CO)O1,"[None, None, None, None, None, None, 96.1996397359946, None, None, None, None, None, None, 96.116181039027, None, 95.5376177410253, None, None, 93.8571486390234, None, 103.66323178202]"
CNc1nnc2n1CCC2,"[69.7758632550058, 109.636489952956, None, None, None, None, None, None, None, None, None, 92.5826778599951, None, None, 84.1552319900132, None, None, None, None, None, None]"
CC1(C)CCC[C@@H]1CC=O,"[84.4451411480303, None, None, None, None, None, None, 83.6287519390227, None, None, None, None, None, None, None, None, 95.6919849550279, None, 94.7701742340367, None, 96.6326209460429, None, None, 87.7847440460524, None, 88.8251539680295]"
CC1(C)OCC[C@@H]1CCO,"[83.3382152720071, None, None, None, None, None, None, 85.0230769370336, 94.9753696769824, None, None, None, None, None, None, None, 92.0223123230188, None, 96.8139710470131, None, None, 97.142785763039, None, 93.5998699490309, None, 102.320362522022]"
CCCN1C[C@@H]2C[C@H]1CN2,"[89.1533411749856, 79.5731612719892, 76.9903342280183, None, None, None, None, None, None, None, None, None, None, None, 96.96269068003, None, 90.2012812050151, None, 91.813351826047, None, None, 105.160468256021, None, None, 91.1412896870673, None, 91.1908628980492]"
C[C@H](N)Cn1ccnc1,"[None, None, None, 85.243960105011, None, None, None, None, None, 100.845716372, None, None, None, 99.5649705029874, None, 94.2863647950098, None, 118.528919992013, 115.299131168999, 115.410200262003]"
CCCc1cc(CN)on1,"[89.2575076689723, 79.4708773049977, 107.177282181994, None, None, 102.272671838, 75.0720392150104, None, None, None, 99.8536246430077, None, None, 96.8070684480305, None, 88.9142602459829, None, 118.949351022021, 78.7649296800322, None, 99.2744338360432, None]"
C[C@H](N)c1nncn1C,"[None, None, None, None, None, None, None, 87.2507338870095, None, 99.627721403043, None, None, None, 100.484898697055, None, 116.353346289048, 94.6509475240167, None, None]"
Cn1nccc1CCO,"[91.8861428700416, None, None, None, None, 109.882473481013, 74.93712478003, 95.253983673028, None, 92.3498720210479, None, None, 115.006711975023, 118.525154938022, 87.6874801510482, None, 91.7135778950492, None, 104.088055375018]"
CCn1cc(C(C)=O)cn1,"[85.3293013289739, 102.042376034975, None, None, 107.128336480011, 85.9009620280287, None, None, None, None, 102.47661226302, None, None, 91.5962337120244, None, 118.357610034981, 96.2561155459947, None, None, 114.999181867007]"
C=C(CON)OCOC,"[None, None, 42.5764856500134, 56.488360180024, 94.3120926640162, None, 85.081435274029, None, 110.304787038017, None, 82.2400745220331, None, 82.8807612110207, None, 91.5755259150054, None, 96.5159042720165, None, None]"
OCCCN1CCC1,"[99.2185855350059, 90.0017333429838, 85.7842453540024, 84.658494207991, None, None, None, None, 106.489532318018, 91.917518319998, None, 99.1457944910113, None, 91.5096374699934, None, 94.2405566380184, None, 100.852618971018, None, None, None]"
N[C@@H]1CCC[C@H](CO)C1,"[None, None, None, None, None, None, None, None, None, 99.0322153620127, None, None, 98.0514187950278, None, 97.3580213500306, None, 96.9714758060078, None, None, 93.7398044559986, None, None, 95.8708250200044, None]"
CCC(CC)NC1CC1,"[None, 79.8649529569302, None, None, 78.2585299169553, 92.4408608259965, None, None, None, None, None, None, None, None, 90.9078563390146, None, None, None, None, None, 89.5888324210275, 98.1242098390223, None, None, None, None]"
CN[C@H](C)C1CC1,"[82.9943403399836, None, None, None, None, None, None, 91.3383275129979, None, None, 94.5197981429911, None, 100.295390978998, None, None, 105.566466578995, None, None, None, None]"
CC(C)[C@H](C)NC1CC1,"[87.2074357659761, None, None, None, None, 91.83594214999, None, None, None, None, None, None, 94.505992945026, None, None, None, None, 99.569363066012, None, None, 90.1397853230276, 97.7332717320106, None, None, None, None]"
CC(C)CNCCN(C)C,"[88.015039849006, None, 79.1935183270202, 83.9180335880057, 80.8645747940103, 72.0493283620444, 78.6632732220035, 77.7082045239893, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC#CN,"[None, 95.6530793970013, None, 112.958522599005, 98.2948922869838, None, None, 82.3875391369818, None]"
CCCc1cnnn1N,"[90.1805734080317, 77.7565227169387, 113.444214565009, None, None, None, None, 78.6344078080407, None, 100.353749316029, None, None, 97.9052091980402, None, 88.0100197770187, None, 117.534318227027, 86.2517395590348, None]"
Nc1ccc(CO)o1,"[112.637865500012, None, None, None, 109.536088512996, None, None, None, 78.8050902560022, None, 123.466160804032, 117.917726226022, None, None, None]"
CC(C)CNCCCC#N,"[87.9886844709655, None, 79.901348478981, 83.61118168696, 83.6406746100282, 83.6431846460219, 84.2819888079785, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCNCCC#N,"[86.1802035330014, None, 85.6681561890101, 81.341481634019, None, 84.0905985630337, 75.6160895179923, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C(=O)C1CNC1,"[90.8068273899843, None, 93.4417376809664, None, 86.2486020140071, None, None, None, None, 91.2360435460064, None, None, None, None, None, 94.5041104180307, None, None, 92.8305439150114, None, None]"
CNc1ccc(N)n1O,"[None, 99.1627372340399, None, None, None, 101.808942686922, None, None, None, 91.0139053600322, None, None, None, 116.925006988031, 117.21617116401, None, None, None]"
CCNc1ccc(N)n1O,"[81.838468761977, None, 98.9180087240157, None, None, None, 101.754976912987, None, None, None, 100.456033283021, None, None, 89.9935757260044, None, None, 116.466925418011, 117.138360047992, None, None, None]"
CCOn1ccc(N)c1,"[90.2935250279962, 54.5575149869765, 36.0027013660241, None, None, None, 106.310692253006, None, None, 101.481382989036, None, None, 95.8601573670313, None, 119.15768401003, 117.915216189992, 85.1529713000267, None, 107.505469389022]"
Nc1ccn(NCCO)c1,"[106.716690576016, None, None, None, 49.9327736569888, 69.5650202310031, 83.7454686129063, 97.9127393059855, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Nn1ccc(O)c1,"[58.261073105007, None, None, None, 113.378326119997, None, None, 82.5205710450383, None, None, None, 78.5998948130209, None]"
CCOn1ccc(O)c1,"[90.4905628539981, 57.1993278769768, 41.6327121140063, None, None, None, 113.072101727985, None, None, 101.581784428996, None, None, 95.9699714420395, None, 119.566192368998, 118.035697918009, 78.0627471090216, 110.666859730994]"
OCCOn1ccc(O)c1,"[96.7901257050376, 87.3072096970096, 58.0577601890209, 41.2354989170461, None, None, None, 113.177523239969, None, None, None, None, None, None, None, None, None, None, None]"
CNn1ccc(O)c1,"[67.3900740370012, 55.3230759670054, None, None, None, 113.279807206996, None, None, 94.3830011810155, None, None, 79.8134972190244, 118.639361576019, 118.043228026026, 78.4066220410095, 111.795748421998]"
CNn1ccc(N)c1,"[66.2492626749922, 49.5054400280333, None, None, None, 106.330772541027, None, None, 93.6412855429263, None, None, 78.8985890970158, 118.24716845101, 117.961651856018, 85.20819209203, None, 108.431045163932]"
Nc1ccn(OCCO)c1,"[106.562950871011, None, None, None, 35.7523252750142, 55.5627844050066, 87.2570089770293, 96.8365613710274, None, None, None, None, None, None, None, None, None, None, None, None]"
CNc1cc(O)cn1O,"[58.2027147680117, 108.829513379032, None, None, 112.892006645012, None, None, 33.975847296005, None, 92.1208312360197, None, None, 72.9956119340094, 115.990018578038, 74.2355697180178, 99.2982791780187, None]"
CCNn1ccc(O)c1,"[85.459823201001, 67.6366850740206, 55.3306060750221, None, None, None, 113.299259986018, None, None, 100.506861512035, None, None, 92.8794896170305, None, 80.173059876044, 118.582885766019, 118.10848896204, 78.2899053670188, 111.841556579025]"
Oc1ccn(O)c1,"[None, None, None, None, 49.8179395099934, None, None, 78.5528316380327, None, 119.823471059026, 72.8098692700147, None]"
COn1ccc(N)c1,"[52.9611320910119, 35.5552874490123, None, None, None, 106.396033477005, None, None, 97.8669311490298, None, None, 119.221689928011, 117.921491280012, 85.3198886940333, None, 106.941966307018]"
OCCNn1ccc(O)c1,"[97.7797073980004, 84.340974654008, 70.5596219960245, 55.6041999989734, None, None, None, 113.519515644997, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)Nn1ccc(N)c1,"[85.4014648640057, None, 67.5908769169936, 51.5078212469715, None, None, None, 106.428663944994, None, None, None, None, None, 91.3508776930019, None, None, None, 81.8811393740119, 118.240265851992, None, 85.2696879740174, None, 109.011490989]"
COn1ccc(O)c1,"[55.5734520579797, 41.1558052739976, None, None, None, 113.127950028987, None, None, 98.0344760520349, None, None, 119.650278574999, 118.075230985017, 78.2911603850156, 110.169245094038]"
CC(C)Nn1ccc(O)c1,"[86.065369386006, None, 68.6695648880167, 57.2633337949578, None, None, None, 113.315575219977, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNn1ccc(N)c1,"[84.6999098018865, 66.4776759509862, 49.4947723750245, None, None, None, 106.332027559024, None, None, 100.475486062007, None, None, 92.135263943019, None, 79.2405815020084, 118.242775888022, 117.957259292993, 85.097122999025, None, 108.493796064023]"
Nc1cn(OCCO)cn1,"[109.144522897021, None, None, 32.4202524850088, 57.9962643070335, 87.4854222530233, 96.6947443369931, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)On1cnc(N)c1,"[89.7613973960199, None, 58.7128795850434, 34.8832253100326, None, None, None, 108.872183991031, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)On1cnc(O)c1,"[89.9000768850265, None, 61.8152840810223, 40.3990294200178, None, None, None, 117.785321826999, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOn1cnc(O)c1,"[91.0766562599808, 60.3889561239851, 38.4819894250067, None, None, None, 117.764614030016, None, None, 101.698501103023, None, None, 96.3207489730099, None, 117.141497592984, 83.0024979569987, 115.105858397023]"
COn1cnc(N)c1,"[55.6067100350027, 32.4353127010065, None, None, None, 108.973840448953, None, None, 98.3074424670234, None, None, 116.708516383007, 87.1340172130188, None, 106.237901209012]"
CCOn1cnc(N)c1,"[90.8300452229971, 57.2991018080102, 32.9787354950256, None, None, None, 108.864026374052, None, None, 101.647672874008, None, None, 96.194619664043, None, 116.618155087021, 86.9382344050137, None, 107.004089698039]"
COn1cnc(O)c1,"[58.6382060140179, 37.8802082939923, None, None, None, 117.816069767922, None, None, 98.4956951670118, None, None, 117.206758528998, 83.2365588140141, 114.578123328]"
CCNn1cnc(O)c1,"[85.6110528700116, 70.0984028810119, 52.8255901470331, None, None, None, 117.991144779015, None, None, 100.611655515056, None, None, 92.7684205240255, None, 83.1612577340615, 116.790092553015, 82.9271968770461, 116.228471998042]"
CNn1cnc(O)c1,"[69.8298290290479, 52.7960972240362, None, None, None, 118.004949977016, None, None, 94.5122680350458, None, None, 82.8663285040214, 116.859746052018, 83.0928592530202, 116.180153805021]"
CCOn1[nH]ccc1=O,"[94.8084522830114, 55.7780199919982, 34.7621160730174, None, None, None, None, None, None, None, None, None, 100.219462390011, None, 72.5067824230308, 117.098826981056, 119.353466818035]"
C=C(C)[C@H](OO)[C@H](C)O,"[None, 99.769538437006, None, None, 44.0072061700038, None, None, None, 110.627326664023, None, 88.243453125, None, None, None, None, None, 101.249832168014, None, None, 102.644784675023]"
CC1(C)C[C@H](O)OO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.796770670016, None, None, None]"
C[C@H](N)c1nccn1C,"[None, None, None, None, None, None, None, 79.9170362040127, None, 100.789240562, None, None, None, 99.549282778027, None, 115.36125456002, 118.446716313006, 93.2610150890303, None, None]"
CC(=O)C[C@@H](O)C1CC1,"[85.1059081249672, None, 85.035627117002, None, None, None, None, None, None, 94.8122173370019, None, None, 91.4732419480139, None, None, 106.525300330999, 106.182680417008, None, None, None, None]"
CC[C@H](C)c1ccn[nH]1,"[89.7821051929676, None, None, None, None, None, None, None, None, 99.6045035699946, None, None, 97.0844274260079, None, None, 100.202519646983, None, None, 118.62869392301, 115.122801140016, 106.893020604998]"
COC(=N)Cc1cnc[nH]1,"[82.3925592089335, 98.7529738570043, None, 88.6444313759864, 105.880221078987, None, None, None, None, None, 99.197250229024, None, None, 98.0696165560175, 77.8092334730196, None, 115.770390427986, 115.387609937989, 95.1529547239977]"
CN(O)C(=O)CCN,"[72.1177268429787, 70.6405706569985, 76.5655106350208, None, 89.0008564880139, 79.7651790260037, 87.1365272490125, 90.9386042800083, None, None, 72.8588149720338, 94.4834026210117, None, None, None, None, None]"
COCc1ncc(CN)[nH]1,"[84.069890765979, 73.6808517619915, 104.76890263994, None, None, None, 104.374826988007, 75.0117983510198, None, None, 95.9185157040267, None, None, 83.7122106359903, None, 115.466048563005, 82.4910781219701, None, 99.3829928930188, None, 94.4972078190125]"
O=CCC1COC1,"[None, 83.6130642139909, 84.1539769719807, None, None, None, None, 89.3742243430343, 89.7256293830032, None, 98.7912519060147, None, None, None, None]"
CCN(C)C(OC)OC,"[83.3771208299802, 83.8433600169802, 83.9374863669922, 83.6180842860139, 90.9172689739908, None, None, None, 99.5153972920055, None, None, 91.7110678590199, None, 93.5822996970395, None, None, 93.6406580339992, None, None, None, None, None, None]"
CN1CC2(CCNCC2)C1,"[81.0057643190105, None, None, None, None, None, None, None, None, None, None, 90.8639307090185, None, None, 93.6601108129858, None, 98.1286024020112, None, 89.4972161070092, None, 93.7128215689954, None, None, None, None, None, None]"
CCC1(CN)COC1,"[88.4229206990106, 89.490941016918, 82.7935374599912, 86.6721705890078, None, None, None, None, 99.4614315179991, None, None, 96.6225808020326, None, 90.2357941999993, None, 98.44612195603, None, None, None, None, None]"
CNC[C@@H]1CCC(=O)N1,"[None, 84.1163264320044, None, None, None, None, None, None, None, 90.9530369870076, None, None, 91.9884268369973, 90.3041926810049, None, None, 96.7675353810233, None, 94.0328511590078, None, 108.007476589003]"
CN(C)c1ccnn1C,"[66.6069428050165, None, 101.962682391998, None, None, None, None, 75.1423202230113, None, 92.3919151240487, None, None, None, None, None, 118.640616594016, 114.586280945051, 93.0878226050395, None, None]"
Cc1cnc(CN)nc1,"[106.116791971996, None, None, None, None, 78.8483883769642, None, None, None, 90.132255215011, None, None, 104.692346542026, 74.6271353340279, None, 98.9117336340315, None, None]"
Cc1cc(CO)cc(N)n1,"[99.665999451982, None, None, 98.2798320710218, 85.2094471100268, None, None, 107.037975184025, None, None, 90.9844124369997, None, None, 113.36514843103, 82.9792801240573, None, 103.063333178037, 113.612386977048, 96.8396989160551, None]"
CNc1ccnc(C#N)n1,"[89.1909917150332, 109.278809823039, None, None, None, None, None, None, None, None, 92.1666393930111, None, None, 100.181811850035, 114.200362910026, 106.773166386016]"
CNc1cccc(C#N)n1,"[83.5634910030091, 105.641767658983, None, None, None, None, None, None, None, None, None, None, None, 95.5928385330642, 112.480988250051, 110.903430624003, None]"
O=C(CO)c1ccoc1,"[None, 83.5954939620353, 91.7242455479866, 108.393394623991, None, None, None, None, None, 78.5402814580287, None, None, 118.583513275017, 118.743528070006, 117.393756211025]"
CN(C)/C=N/c1cn[nH]c1,"[77.0455550199859, None, 94.2524793089883, None, 102.988032097977, None, None, None, None, None, 90.4290669720107, None, None, None, None, None, 103.982006354, 113.951869346011, 95.008000145007, 116.303773077959]"
C=CCCn1cccn1,"[None, 100.183066867996, 69.6227510590357, 99.2041528280066, None, None, None, None, None, 109.625822300019, None, 106.152559985049, 85.0726501480155, None, 91.9162633020369, None, 117.985497198029, 119.071715277033, 115.408317735044]"
COc1ccc(C#N)o1,"[51.5253914989628, 110.290354331017, None, None, None, None, None, None, None, None, None, None, 119.21604234699, 118.904170373992]"
Cc1ccnc(CN)n1,"[99.8479770619863, None, None, None, None, None, 79.3303152889959, None, None, 91.8497473480264, None, None, 113.672627841003, 104.98100068201, None, None, 98.828902445991, None]"
Cc1cnc(CCN)nc1,"[105.938579415911, None, None, None, None, 72.6680522359447, 87.3341925840128, None, None, None, 90.0569541350227, None, None, None, 88.341972038001, None, 90.8733433439947, None, None, None, None]"
CNCc1nc(C)no1,"[84.0479279509988, None, None, None, None, 112.967935234034, None, None, None, 92.4998466720259, None, None, 96.0735104270277, 75.745983881021, None, 93.4818982570434, None, None]"
Cc1ncncc1CN,"[99.8410744630037, None, None, None, None, None, None, 76.1852401809464, None, 92.6360161250031, None, None, 106.862272664005, 105.34244586599, 78.6802159649964, None, 99.6390165650145, None]"
Cc1ncncc1C=O,"[99.5304575080032, None, None, None, None, None, None, None, None, 92.2513531080469, None, None, 107.067468107022, 104.337803957029, None]"
CN1C[C@H](O)C[C@@H]1CN,"[78.9105117679857, None, None, None, None, None, None, 90.6800705719833, None, 95.9643238609824, None, None, 90.3769837249995, None, None, 109.011490989, 101.37219642299, None, None, 91.9689740580108, None, 102.479749808012, None]"
NCc1ncc(N)cn1,"[77.6316484260399, 94.7915095400185, None, None, None, 107.599595739034, None, None, None, 98.7642690190115, None, 75.6970381790376, None, 104.663481128027, 92.2689233600382, None, None]"
NCc1nccc(N)n1,"[79.5342557140517, 93.3996945780369, None, None, None, None, 109.527303387018, None, None, 98.7178333530217, None, 74.9898355360396, None, 105.103364937023, 114.127571866032, 102.034845927029, None]"
CC1(C)CNCCCO1,"[84.4708690170367, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.0784099700276, None, 94.7588790720296, 89.4419953150059, None, 97.4772480600149, None, 93.3325511150281, None]"
CNC[C@@H]1CNC(=O)C1,"[None, 84.2926564610229, None, None, None, None, None, None, None, 91.9275584640083, None, None, 93.0413869390141, 90.5501762089903, None, None, 92.1114186010078, None, 109.516635734009, 94.6377698350143, None]"
CN1CCC(C)(CN)CC1,"[81.907494751981, None, None, None, 86.0277188459227, 77.6322759350027, 85.6154454330362, None, None, None, 91.5021073620124, None, None, None, None, None, None, 100.056937559029, None, None, 90.5539412630521, None, 97.70126877302, None, None, None, None, None]"
O=C(O)CC1(O)CCC1,"[None, 112.087540106974, 97.3429611339973, 85.2307824159729, 101.025183945975, None, None, None, None, 111.150669169986, 94.2035336070049, None, 104.798395563008, None, None, 97.8468508610092, None, None, None]"
CC1(CCN)CCCC1,"[83.53713562504, 81.8999646439644, 79.9452741089771, 85.4453904940018, None, None, None, None, None, 99.0987313160231, None, None, 96.7782030339964, None, 89.5298465749981, None, 98.1919808110296, None, None, None, None, None, None, None, None, None]"
Cc1nc(CN)[nH]c1C,"[108.408454839989, None, None, 102.369935733004, None, None, None, 111.214047578968, None, None, None, None, 83.0432860420027, None, None, None, 88.9600684030099, 86.4832903800209, None, None]"
C[C@H](N)c1cc[nH]c1,"[None, None, None, None, None, None, None, None, 100.605380425036, None, None, None, 99.0472755780103, None, 117.154047773024, 117.715040819034, 94.6503200150183, 117.578871366021]"
CC1(CN)CCC1,"[89.1018854370442, 80.4836768310802, 87.4741270910519, None, None, None, None, 99.0830435910627, None, None, 90.7792169940897, None, 98.2007659370787, None, None, None, 98.0784016820666, None, None, None]"
CN1C[C@H](CN)CC1=O,"[None, None, None, None, None, None, None, None, None, 91.6884775350056, None, None, 91.5259527039879, None, None, 90.8846385060019, None, 98.7906243970163, None, 94.2518517999899, None]"
CN(C)CCCC(C)(C)N,"[80.2552635549792, None, 79.6767002570131, 79.2192461960266, 88.1468167389943, 80.3801378460206, 82.2337994320489, None, 87.0173005390281, 91.3213847700407, None, None, None, None, None, 91.7650336329906, None, 94.9910574020141, None, 98.0928343890302, None, None, None, None, None, None, None, 100.51062656599, None]"
C=CCN1CC[C@H](N)C1,"[None, 91.1933729340071, 64.6553898150213, None, None, None, None, None, None, 109.630214863008, None, 107.358004774037, 75.210718704017, None, 89.696136460042, None, 97.2375396220138, None, None, 98.5609561030254, None, 89.0146616860147, None]"
NCCc1cnoc1,"[87.0417733900377, 72.1698100900255, 110.457899233987, None, None, None, None, None, 97.5632167930119, None, 89.7080591310119, None, 89.4212875180225, None, 114.95149118302, 117.356733180011]"
CNCCc1noc(C)n1,"[82.4044818800104, 83.6576173529855, 73.4938540799999, 111.045875167036, None, None, None, 114.305156913011, None, None, 91.9915643820251, None, None, 92.8838821800194, 90.7114460220111, None, 90.0594641710164, None, 93.0470345199998, None, None]"
CC1(CC(=O)O)COC1,"[None, 85.9643404370114, None, None, 111.594945542005, None, None, None, None, 100.018032001021, None, None, 92.9434955350116, None, 112.170371295051, None, None, None, None]"
Cc1cn(C)c(C=O)n1,"[108.833905942021, None, None, None, None, 105.643650185943, None, None, None, 91.4625742950409, None, None, 118.319331986042, 93.8577761480218, None, None, 93.3476113310257]"
CC1(C)CCNCCO1,"[84.8078413500063, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.8152260650099, None, 89.1803240620245, None, 94.2003960620128, 90.7246237110135, None, 94.6942456450144, None]"
NCc1cc(N)ncn1,"[79.118217247032, 92.4339582270139, None, None, None, None, None, None, None, 100.592202736033, None, 74.6735710000177, None, None, None, None, 106.026430676046]"
NCCc1ncc(N)[nH]1,"[90.087074567018, None, None, None, None, None, 109.603859485038, None, None, 99.214820481051, None, 92.1973873340405, None, 85.870214087035, None, 115.355606979034, 82.4829205050264, None, 80.5834507620423]"
Cc1nc(CN)c(C)[nH]1,"[109.087419577987, None, None, 100.773552836932, None, None, 111.451245981011, None, None, 88.8985725209868, None, None, 80.5313675149955, None, 98.6688876510026, None, 86.8528931810152, None, None, 87.6592422460125]"
COCC[C@@H]1CCCN1,"[87.0900915830227, 85.4529206019828, 86.2561321219881, None, None, None, None, None, None, 94.7896270129876, None, None, 93.4480127710219, None, 98.9462466290157, None, None, 96.5140217450213, None, 95.6831998290144, None, 89.3277886770089, None, 92.4057203220139]"
CCNCc1cnccn1,"[83.0928592529845, 84.589468217987, 72.7992016170059, 91.6564745759794, None, None, None, None, None, None, 100.446620648009, None, None, 90.8589106370312, None, 92.8983148870186, 72.4201861810354, None, 105.929166781042, 106.950123923997, 106.406701129978]"
COc1nnc(CN)o1,"[64.0398034860417, 115.144763955032, None, None, None, 107.336041959021, 76.4946021180214, None, None, None, None, None, 79.3554156490395, None, 102.130854804037, None]"
Cc1[nH]nc2c1CNC2,"[110.57398839905, None, None, None, None, None, None, None, None, None, 88.8232714410342, None, None, 104.609515354021, 82.056841894032, None, None, 81.5328718790351, None]"
CC1(CCN)COC1,"[89.6427981949983, 88.0313550830004, None, None, None, None, None, None, 99.0184101640119, None, None, 96.0207996710181, None, 88.9663434930297, None, 97.1189404210278, None, None, None, None, None]"
O=C(O)CC1(O)CC1,"[None, 113.289219842008, 95.3518750770305, 92.9096100489901, 107.11453128201, None, None, None, None, 90.3958089950233, None, None, None, None, None, None]"
Cc1cn(CC(=O)O)cn1,"[108.915482111957, None, None, None, 85.2721980100111, None, 111.342059415002, None, None, None, 90.8419678940026, None, None, 119.126936069001, 83.9217986419962, None, None, 115.07260042]"
CC(C)(N)CCCC(=O)O,"[81.732419740995, None, 86.0860771829894, 80.0764234899313, 88.8257814769922, 84.409373134978, 95.2677888709931, None, 111.33264677999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1C[C@H](O)CN1,"[None, None, None, None, None, None, None, None, None, 97.5268212709968, None, None, 95.5664831550237, None, None, 97.7489594570066, None, None, 106.830897214013, 90.1015072740173, None, 97.7583720920186]"
O=C(O)Cc1cn[nH]c1,"[None, 111.476346341019, 83.8540276699889, 104.293250817999, None, None, None, None, None, None, None, None, None, None, None]"
CN(C=O)CC(=O)NN,"[96.4820187859594, 94.9935674380077, None, None, 84.1884899669649, None, 84.7971736969976, 84.5800555830107, 93.6814461190032, None, None, 95.0952238960008, None, None, 82.8864087920421, 87.597118854991, None]"
NNC(=O)Cn1cccn1,"[84.4777716159836, 85.9241798610058, None, 84.3259144380103, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NNC(=O)[C@H](O)C1CC1,"[84.2876363889999, 84.8147439489889, None, None, None, None, None, None, None, 87.0681287680068, None, 81.2002921090187, None, 105.060694325023, 106.003212842998, None, None, None, None]"
COCC(COC)C(=O)O,"[None, None, 79.7865143320212, None, None, None, 94.3384480419496, None, 112.077499963035, None, None, None, None, None, 92.5111418340687, None, None, None, None, None, None]"
CNC1=CC(=O)NC1=O,"[81.3540318139873, 118.405300718968, None, None, None, None, None, None, None, 90.3117227890216, None, None, None, None, None]"
C=CCCCNC1CC1,"[None, 99.1922301569297, 74.3742492070243, 81.3025760760102, 79.0617414369606, 91.8823778160154, None, None, None, 109.605742012034, None, 105.742169099015, 83.9669792900248, None, 97.5356063970103, None, 90.2778373030358, None, 90.0801719680355, 97.9165043600117, None, None, None, None]"
NCC1CCC(=O)CC1,"[86.5717691490472, 80.5960009420106, None, None, None, None, None, None, None, 100.09898066203, None, 90.3587859640098, None, None, None, None, None, None, None, None, None, None]"
CC(C)=Nn1cccc1,"[None, None, None, 53.4455690390016, None, None, None, None, None, 89.0636073880338, None, None, None, None, None, 115.383844884034, 117.179148133032, None, None]"
CC(C)Nn1cccc1,"[85.3493816170302, None, 69.9760386259998, 63.3056179559692, None, None, None, None, None, None, None, None, 91.3816256339956, None, None, None, 83.507015193009, 117.911451136002, 116.977717744005, None, None]"
C[C@]1(CO)CNCCN1,"[None, None, None, None, None, None, None, None, None, 102.029198346008, None, None, 92.4301931730234, None, None, 91.9997219990045, None, 93.6255978180372, 90.9706072390345, None, 91.8171168800375, None, 95.0167852710205]"
C[C@H](O)C1(O)CNC1,"[None, None, None, 101.960172356004, None, None, None, None, 101.313210577032, None, None, None, 103.817598996023, 101.726739008023, None, None, 93.3645540740186, None, None]"
Cc1cccc(N(C)N)n1,"[99.2286256789805, None, None, None, None, None, 58.7724929399642, 62.3957299060192, None, None, 91.014532868995, None, None, 113.190073420009, 109.997307628008, 111.085408234008, 90.9229165550123, None, None, 79.9810421219938, None]"
CC(=O)N(C)C1CNC1,"[85.4579406740415, None, 89.8128531340327, None, 91.440611480025, None, None, None, None, 97.4364599750466, None, None, 91.640786851019, None, None, 91.402960940013, None, None, 93.4643280050164, None, None]"
COC[C@@H]1CCN1,"[None, None, None, None, None, None, None, 95.3173620820106, None, None, 93.390281943025, None, None, 100.272173146021, None, 93.8464809860146, None, 94.4106115770171]"
CCC1(O)CNC1,"[89.8705839620296, 89.2110720029825, 100.112785859995, None, None, None, None, 100.00799185701, None, None, 97.8989341080204, None, None, None, None, 93.2497199270232, None, None]"
Cn1cncc1CC=O,"[82.0242114260074, None, None, None, None, None, 70.5502093610126, None, None, 93.9249196110306, None, None, 115.429025532027, 115.304151241022, 78.3695990100316, None, 89.3610466540319]"
COC1(C(=O)CC#N)CC1,"[71.0384113629928, 87.7853715550151, 91.7964090830184, None, 73.8985973849055, None, None, None, None, None, 94.764526653051, None, None, 88.6481964300482, None, None, None, None, None]"
NOCCc1ccncc1,"[56.5448359900241, 57.8588398360238, None, 102.167250326016, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)CC(CN)CN,"[78.9180418760024, None, 78.0225865330517, 79.0146782620437, 78.9682425960183, None, None, None, 91.3853906880217, None, None, None, None, None, 89.785242738031, None, 94.084934406019, None, None, None, None, None, None, None, None]"
C[C@H]1NCCCN(C)C1=O,"[None, None, None, None, None, None, 93.585437241996, None, None, None, 101.422397143042, None, None, None, 94.5273282510435, 90.6493226310253, None, 98.9198912510466, None, 91.9375986080187, None, 91.9062231580265, None, None]"
CCc1c(C)nn(C)c1N,"[None, None, None, 108.148038605004, None, None, 77.0863431050256, None, 110.752828464027, None, 100.012384420035, None, None, 88.3118516060413, None, 90.6612453020309, None, None, 92.2626482700184, None, None, 81.8102308570126, None]"
CCc1noc([C@H](C)N)n1,"[82.2444670850577, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCn1cnnc1CN,"[90.155473047988, 85.203172020007, 89.1194556889998, None, None, None, None, 104.816593323997, 78.0909850140216, None, 100.412107653024, None, None, 97.3536287869703, None, 94.214828769012, None, 116.852843452999, 80.0186926619701, None, 100.383242239026, None]"
CC(C)N1C[C@H](N)CC1=O,"[82.1001400150297, None, 94.5674888270134, None, None, None, None, None, None, None, None, None, None, 92.7426926550548, None, None, None, 90.7415664540064, None, None, 99.0723759379826, None, 94.3491156950297, None]"
CC(C)c1noc(CN)n1,"[79.5399032950018, None, 109.294497547999, None, None, None, 105.007983569014, 78.8207779810339, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1cnnc1CCN,"[85.3537741800191, 87.7182280919706, None, None, None, None, 111.018264770999, 72.2495037330027, 86.7694344840119, None, 100.941097740009, None, None, 92.0241948500497, None, 116.840920781994, 88.1267364510093, None, 89.9151371010241, None, 96.7518476560272, None]"
CNCc1nncn1C,"[84.8831424300302, 74.534264001977, None, None, None, None, None, 88.6764343350126, None, 92.47788385701, None, None, 94.3817461630186, 79.0749191259986, None, 117.053646332992, 94.8630455660163, None, None]"
Cn1ncc(N)n1,"[84.0347502619607, None, None, None, 111.651421352041, None, None, None, None, None, 118.185672569023, 90.860165655028, None]"
COc1cncc(CO)c1,"[69.4288507780259, 102.184820578043, None, None, None, None, 99.019037673046, 83.8220247110341, None, None, 96.7581227460471, None, None, 107.100098575046, 106.431801490021, 82.7885173880395, None, 102.135247367026, 111.321351618054]"
C=CCC[C@H](O)CN,"[None, 99.0083700200015, 75.1285150250105, None, None, None, 90.0431489370219, 108.988900665022, None, 105.93795190702, 83.3570405419953, None, 97.2494622930193, None, None, 104.97723562802, 92.6517038499992, None, 98.7197158800169, None]"
O=Cc1nccn1CCO,"[None, 107.556297618036, None, None, None, None, 91.3125996439558, 82.7075687270299, 97.0850549350064, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](CO)CN1,"[None, None, None, None, 99.1677573060272, None, None, None, 100.910977308013, None, None, None, 96.7129420980185, None, None, 92.2733159230271, None, None, 92.7734405960129, None, 95.2025279350152]"
CC(C)(N)C(C)(C)CO,"[80.5131697539701, None, 87.3724706329875, 78.3426161229927, 87.3247799489652, None, 84.9691111629915, 98.4574171180015, None, None, None, None, None, None, 100.012384419999, None, None, None, None, None, None, None, 91.1218369080094, None, 105.333033231013]"
CCN[C@H](C)CN(C)C,"[81.16138655101, 81.8422338159675, None, None, None, 78.4938457920033, 77.2137274319893, None, 100.260250475015, None, None, 89.1163181440077, None, 93.3639265650202, None, 97.7075438630042, None, None, 92.526202049995, None, 91.0810488230054, None, None, None, None, None]"
CC1(C)C[C@H](O)CCN1,"[80.0180651530073, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9964473490317, None, None, None, 98.9418540660268, None, 89.4313276620328, None, 95.4817694400236]"
CC(C)NC(=O)CCN,"[83.4028486990223, None, None, 98.5967241160064, None, 87.7571336500151, 78.4304673830206, 86.2667997750325, None, None, None, 93.2465823820311, None, None, None, 107.911467712031, 92.9171401570068, None, 88.149954284022, None, 96.7066670080343, None]"
CC[C@]1(C)COCCN1,"[None, None, None, None, None, None, None, None, None, None, None, None, 96.2906285410146, None, 99.5750106470334, None, None, 95.2364134210367, None, 94.6961281720096, None, 90.7214861660214, None, 94.0968570770245]"
COCCCNC(=O)CN,"[85.3330663830357, 85.6882364770307, 87.1741777890244, 82.9824176689423, 100.489918769006, None, None, 81.9319676030263, 86.2391893790665, 95.0544358110681, None, None, 93.1436709060412, None, 99.1225766579986, None, 89.5618495340243, None, 109.931419182996, 85.9837932159979, None, 98.6757902500565, None]"
CC(C)CNC(=O)CCN,"[88.5226946299727, None, 81.1300111010178, None, 97.8644211130005, None, 87.898950683978, 78.4392525089984, 86.2598971760142, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCNC(=O)CCN,"[85.0086442299987, 87.5820586389934, 81.4061150610341, None, 100.194362030003, None, 90.3939264679924, 78.4041120050158, 86.8503831450215, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CNC(C)(C)CO1,"[None, None, None, None, 82.1365355370092, None, None, None, None, 101.450007539008, None, None, None, 90.3895339050035, None, 94.3968063790163, None, None, None, None, None, None, 96.2994136669924, None]"
CC1(C)NCCOC1=O,"[66.5222290899807, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.9230370839997, 89.8548962369978, None, 94.9176388490211, None]"
CC(C)NC(=O)CCCN,"[82.5419063509844, None, 97.5425089960285, 98.6356296740152, None, 88.7724432120199, 86.4437573130137, 81.9570679630342, 87.8343172570342, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCC(=O)NC1CC1,"[None, 81.6345283369925, 85.4384878949836, 87.0938566369775, None, 91.3276598599891, 104.592572610992, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)NNC=O,"[89.4093648470169, None, None, None, None, 81.1682891499925, None, 98.4624371900244, None, None, 97.0248140710158, None, None, 100.197499575031, None, None, 81.455688272016, 84.3252869290119, 94.8542604400384]"
C=CCNc1nccn1C,"[None, None, 52.7848020619934, 109.056671637029, None, None, None, None, 64.7300633860111, None, 109.77265940604, None, 107.27831113106, 78.1292630630677, None, 81.656491152044, 115.449105820012, 117.538710790051, 93.1675162480167, None, None]"
CC(C)CNc1ncco1,"[87.8029418070064, None, None, 73.0439301269588, 112.001571374013, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 86.338963309993, 115.798000823987, None]"
N#CC1(C=O)CC1,"[None, None, 88.2064300940221, None, None, None, None, 91.4286888090194, None, None, None, None]"
COCC1CNC1,"[85.7478498320229, 86.5736516760068, 87.5475456439735, None, None, None, None, 95.3838780360211, None, None, 93.5226863420117, None, 99.2581186020131, None, None, 94.3968063790163, None, None]"
CCn1ccc(C=O)n1,"[85.0067617030392, 101.627592585988, None, None, None, 104.083662812029, None, None, None, 101.259872312024, None, None, 90.9404868070392, None, 118.130451777055, 120.459137676026, 92.7339075290413]"
CC[C@@H]1NCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.1395194010271, None, None, 96.6872142290121, None, None, 94.113172311019, 90.8413403850042, None, 98.2679094000162, None, 97.6391453819985, None, None, 99.0102525469968, None, None]"
CCc1cc(CNC)on1,"[81.4952213390232, 107.248818207992, None, None, 102.018530692999, 71.392326438991, 83.2064383819831, None, None, None, 100.410852635028, None, None, None, None, 120.382581578041, 78.4750205220151, None, 93.4906833830212, 92.1848371540365, None, None]"
CN1CCNC1,"[77.0229646960072, None, None, None, None, None, 90.9373492620115, None, None, 90.104644819045, None, 92.0944758580149, None, 92.5293395950228, 88.4994767970313, None]"
CCCn1nc(N)cc1C,"[90.8877760510296, None, 80.2809914240212, None, None, 109.770149370047, None, None, 110.465429342039, None, 100.97498322603, None, None, 97.5581967210246, None, 90.5520587360212, None, 89.8040680080192, None, 119.012729431075, 89.5562019530029, None, None]"
Cc1cc([C@H](C)O)co1,"[112.20300176304, None, None, None, None, None, None, None, None, 87.3172498410199, None, None, 118.431656097044, None, 101.73175908001, None, None, 105.055674253036, 117.874428105024]"
COC(=O)[C@@H](N)CCCO,"[None, 103.531454892139, None, None, None, None, 92.769048033131, 89.2826080290873, 98.8464726981249, 98.4630646992369, None, None, None, 102.863157807114, None, 96.9909285851013, None, 96.9827709681219, None, 91.8177443891072, None, 108.031321931121]"
CC(C)CNCC(C)(C)C,"[88.0351201369909, None, 79.1144521930058, 81.9846783590002, 82.723256452026, 77.7797405499871, 87.4509092579678, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CC1(N)CC1,"[87.2042982210197, None, None, 89.4024622479987, 94.9822722760363, None, None, None, None, None, None, 94.8335526430194, None, None, None, 96.455663408026, None, 95.4152534860132, None, None, None, None, None]"
CC(C)OCC1(N)CC1,"[85.2972983699834, None, 85.3719719409375, None, 86.6834657509793, 97.6629907240097, None, None, None, None, None, None, 92.7634004520026, None, None, None, 93.9029567960147, None, 96.9407278650141, None, None, None, None, None]"
CCOCC1(N)CCCC1,"[87.5092675949988, 85.5784224019513, 87.9340911879963, 78.7592820989751, 86.7280188900094, None, None, None, None, None, 101.28999274402, None, None, 93.707801497008, None, 94.3328004609996, None, 100.349356753005, None, None, None, None, None, None, None, None, None]"
COC(=O)[C@H](CN)OC,"[None, 99.3127118850179, None, None, None, 89.1614987920364, None, None, 98.3199926470274, None, None, None, 90.7547441430445, None, 102.649177238048, None, 96.4531533720323, None, None]"
CC(C)/C(C=O)=N\O,"[75.0055232609643, None, None, 91.4776345109672, None, None, 64.0272533060021, None, None, None, 86.1701633890268, None, None, None, 91.5052449070045, 79.7212533960076]"
C#CCOCCOCCN,"[None, 118.030050336988, 70.9229497069989, 85.7158468730324, 82.9830451780121, 85.1291259580156, 86.2730748650166, None, 88.5848180210299, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCc1nnco1,"[89.8894092320177, 89.1062779999974, 79.9170362040127, 115.003574430031, None, None, None, None, None, 100.233267588048, None, None, 97.5356063970459, None, 98.2760670170313, None, None, None, 119.071087768035]"
CCc1noc(CCN)n1,"[82.2952953140007, 110.853857412986, None, None, None, 112.038594404955, 73.4342407250434, 86.9401169320447, None, None, None, None, None, 89.1483211030696, None, 88.8916699220042, None, 90.7196036390619, None, 98.7303835330257, None]"
CCc1nnc(CN)o1,"[80.4391236919787, 114.483369468989, None, None, None, 106.904943276004, 77.5864677780113, None, None, 101.232889425021, None, None, 87.7150905470142, None, 79.6748177300178, None, 102.101361880969, None]"
CNCc1cnc[nH]1,"[85.1159482689775, 72.0838413569929, 104.364159335034, None, None, None, None, None, 92.3097114450066, None, None, None, 82.8525233060206, None, 115.529426972024, 115.153549081009, 95.2834765960249]"
CCc1nnc(CCN)o1,"[80.3575475220419, 113.47810005103, None, None, None, 113.801894695033, 72.1603974550493, 87.6868526420498, None, None, None, None, None, 87.6862251330514, None, 88.0746532040338, None, 91.1676450650364, None, 98.7755641810543, None]"
COc1ncc(CN)cn1,"[83.5647460210059, 107.425775746009, None, None, None, 98.187588248005, 76.1532372220272, None, None, None, 97.5381164330396, None, None, 104.696111595981, 79.9502941810357, None, 99.2901215610393, None, None]"
Cn1nncc1CN,"[95.4679642419871, None, None, None, None, None, 76.5215850050246, None, 94.5555661560435, None, None, None, None, None, 100.66436627103, None]"
CCc1cnc(CN)nc1,"[79.0447986940747, 104.199124468094, None, None, None, 94.4068465231336, 78.8716062101196, None, None, None, 100.38449725713, None, None, 87.0718938221043, None, 104.496563734128, 74.6265078251008, None, None, None, None]"
CCc1noc(C=O)n1,"[82.7345516139974, 112.435807601987, None, None, None, 98.8289024459553, None, None, None, 101.565469195037, None, None, 89.1527136660229, None, None]"
CCc1n[nH]c(CN)n1,"[81.438118019989, 109.049769037975, None, None, None, 104.311448578989, 79.5298631509915, None, None, 101.307562996011, None, None, 88.8722171430177, None, 104.895659458012, 80.0877186520098, None, 99.0723759380183, None]"
CCc1noc(C(=O)O)n1,"[82.8311880000388, 113.070219200955, None, None, None, 106.121812043948, None, None, None, None, 101.361528770053, None, None, None, None, 114.725587942913]"
C[C@H](N)c1ncccn1,"[None, None, None, None, None, None, None, None, None, 101.354626171035, None, None, None, 99.7375354780154, None, 104.989158299025, 113.977597215018, None]"
O=C(O)c1nnco1,"[None, None, 110.150419824014, None, None, None, None, None, 116.743656887025, 121.476957274024]"
CC(C)Nc1ncc[nH]1,"[None, None, 67.3787788750297, 108.170628928983, None, None, None, None, None, None, None, None, 91.0816763320038, None, None, None, 82.2080715630069, 115.651791227, 118.119156615013, 77.4082552220332]"
Cc1ccnn1CCC#N,"[112.375566737961, None, None, None, None, 96.0954732420436, 76.9313483819888, None, None, None, 90.6788155540222, None, None, 119.081127912045, 115.196219693009, 92.2632757790168, None, 93.8584036570202, None]"
CNOCCN,"[67.1007923880181, 54.0310349359859, 54.5876354190074, 78.6695483119877, 86.6809557150213, 94.4288093380068, None, None, 76.8598123560268, 94.2129462420168, None, 89.0692549690196, None, 98.1562127980129, None]"
C[C@@H]1CNC[C@@H]1CO,"[None, None, None, None, None, None, 98.6883404299892, None, 99.9408483940015, None, None, None, 92.609660747034, None, 92.6460562690135, 89.2913931550294, None, None, 91.4418664980218, None, None]"
CCn1ccnc1C(C)=O,"[85.7127093280046, 90.0619742070101, None, None, None, None, 106.14314734993, 90.4692275479806, None, None, 101.633867676043, None, None, 92.1352639429833, None, 118.419105917004, 115.453498383037, 94.3535082580186, None, None]"
CNCCN1CCC1,"[82.0355065880145, 82.4107569699945, 73.5641350880008, 81.0296096610216, None, None, None, None, 91.4625742950052, None, None, 92.5776577880078, 88.410998028005, None, 90.3751011980042, None, 93.1003727850078, None, 100.848226407993, None, None, None]"
CCn1nccc1C(C)=O,"[84.500989449032, 100.090195536017, None, None, None, None, 105.735266499997, 86.8026924609993, None, None, 101.448752521047, None, None, 90.5162907230401, None, 116.060927095037, 118.132334304051, 95.3066944290376, None, None]"
CCc1nc(CCN)no1,"[81.5912302159948, 111.978981049999, None, None, 111.17953458402, 74.1150879900009, 87.5193077390091, None, None, None, 100.451640720032, None, None, 88.1769371709896, None, 90.1058998370062, None, 91.052810918041, None, 98.4800074420158, None]"
C=CCO[C@@H]1CCNC1,"[None, 95.1586023049834, 69.7306826069772, None, None, None, None, None, None, 109.634607425997, None, 107.121433880992, None, None, None, 97.2726801259964, None, 89.8115981160002, None, 91.8189994069971, 87.206180748015, None]"
CCOC[C@@H]1CCNC1,"[87.4458891859805, 87.0066328859837, None, None, None, None, None, None, None, 101.194611376011, None, None, 93.6381479980056, None, 93.9060943410068, None, None, 96.5027265830142, None, 89.4532904770131, None, 90.7810995210136, 89.2819805199819, None]"
C=CCO[C@@H]1CCCNC1,"[None, 95.0933413690055, 69.2129876820001, None, None, None, None, None, None, None, 109.201626216055, None, 107.076880742034, 78.5402814580287, None, None, 98.294264778021, None, 98.7824667800369, None, None, None, 95.0563183380633, 91.8930454690598, None]"
COCc1cocn1,"[83.653852299102, 73.9211877090981, 104.801533108071, None, None, None, None, None, None, None, None, 83.5540783681399, None, 119.837903766132, 117.260724303111]"
CN(C)Cc1cocn1,"[79.1339049720281, None, 69.8222989209956, 101.19712141204, None, None, None, None, None, 91.9708565850417, None, None, None, None, None, 83.7630388650403, None, 120.802385099015, 116.986502870019]"
CCc1ncoc1C(=O)O,"[78.286767822098, 111.493289084084, None, None, None, None, 115.650536209074, None, 110.508727463072, None, 101.193983867119, None, None, None, None, 117.005955649148, 113.846447834135]"
CN(C)[C@]1(C)CCNC1,"[78.1675411120067, None, None, None, None, None, None, None, None, 90.3399606940216, None, None, None, None, None, 99.8498595890172, None, None, 97.153453416012, None, 88.3275393310374, None, 93.6350104530135, 89.2681753220167, None]"
CC(C)N(C)CCCC#N,"[81.131266118979, None, 77.2118449049941, 78.3539112849999, 79.9848071760199, 82.4885680860121, 84.8216465480072, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCNCCCC#N,"[89.2775879570286, 87.6743024620102, 81.5083990279899, 83.1838480580045, 84.2010401470046, 83.7573912840546, 84.3817627390477, None, None, 100.229502534022, None, None, 96.0860606070674, None, 97.4640703710482, None, 90.9072288300519, None, 93.3156083720352, 90.5363710110251, None, 99.5725006110397, None, 92.0229398320529, None]"
CC(C)N(C)CCCCN,"[80.4799117769827, None, 77.8726118819666, 76.9834316290357, 78.6482130060416, 79.4991152100334, 88.6237235790387, 82.6517204260282, 87.505502541044, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)N=C=O,"[88.4994767969957, None, None, None, None, None, None, None, 99.0673558659953, None, None, 96.0565676839992, None, None, None, None, None, None, 100.888386983999, None, None]"
Cc1cc(N=O)no1,"[114.143259590992, None, None, 53.0389432069938, None, None, None, None, 90.7792169940184, None, None, 121.759963833023]"
CC(C)(O)COCCO,"[85.68007885998, None, 98.6343746559827, 83.7253883249927, 88.661374119015, 87.3586654349867, 85.3713444320104, 97.2438147118909, None, None, None, None, None, None, 105.844453066006, 96.2674107080019, None, 95.9128681230053, None, 94.027203578022, None, 105.153565657038]"
CC(C)(O)CCOCCO,"[84.0975011619806, None, 97.9240344679927, 86.5843193290156, 88.5572076249926, 87.2977970619977, 88.5107719590028, 85.6279956130045, 97.160983523993, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCOCC(C)(C)N,"[84.2531233939801, 85.3826395940176, 82.6692906779839, 85.2991808970143, 87.2237510000419, 79.4244416390079, 82.2061890360116, None, 88.1643869910569, 95.5269500880165, None, None, 94.7469564010597, None, 94.9791347310442, None, 94.8272775530709, None, None, None, None, None, None, None, 99.8925302010165, None]"
CCn1cc(N)c(C)n1,"[None, 79.02409089702, None, None, 107.684936963032, None, 109.134482753011, None, None, 100.912859835044, None, None, None, None, 113.194465983033, 85.2050545470379, None, 90.2288916010524, None, None]"
CO/C=C(\C)n1cccc1,"[None, 97.7238590969987, None, 101.605629771043, None, None, None, None, None, None, None, None, None, 107.664229166013, 84.9371082040367, None, None, 117.269509429018, 117.422621625023, None, None]"
COC(=O)Cc1cnco1,"[None, 101.774429691938, None, 78.9864403569724, 107.263250914991, None, None, None, None, None, 98.5691137201118, None, None, 80.0324978599709, None, 117.563811150024, 117.068079039991]"
N#CCc1cnco1,"[None, None, 103.269156129981, None, None, None, None, None, 80.1241141739893, None, None, None]"
COCCn1cc(N)cn1,"[84.3528973249779, 85.6844714230046, None, 80.4334761109929, None, None, 106.33955766704, None, None, None, 95.6160563660056, None, None, 94.0943470410309, None, None, None, 113.850212887983, 86.6232248870243, None, 115.707012019003]"
CC1(C#N)CCNCC1,"[78.2397046470029, None, None, None, None, None, None, None, None, 99.954653592038, None, None, None, None, None, None, 92.2651583060121, None, None, None, None]"
CCN[C@H](C)c1cn[nH]c1,"[82.317885638015, 82.8343255449952, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@H](N)C(C)C,"[None, 99.2825914530226, None, None, None, 88.5634827149767, None, 110.098336577003, None, 105.506853224003, 84.0504379870281, None, None, 99.5517928140207, None, 94.8222574810122, None, None, None, None, None, None]"
CNCc1cn(C)nc1C,"[83.3771208299802, 72.6849949790089, None, None, None, 95.0205503249753, None, None, 108.80378550999, None, 91.2272584200286, None, None, 94.1533328870246, None, None, 117.401286319006, 92.5996206030237, None, None, 91.3038145180137, None, None]"
CNCCn1cccn1,"[82.1352805190123, 83.5986315070274, 75.5778114690176, 98.7203433890154, None, None, None, None, None, 92.049295210022, None, None, 92.5676176439261, 90.4102417020225, None, 92.1158111640324, None, 118.045110553021, 119.078617876016, 115.41396531603]"
CCCNC(=O)CC1CC1,"[90.5401360650156, 82.4408774019898, 97.5437640139897, 99.3158494299743, None, None, 93.5797896609745, None, None, None, 99.4990820580467, None, None, 97.2174593340288, None, 92.3818749800027, None, 106.90870833003, 91.5736433880101, None, 103.32814197601, None, None, None, None]"
COC(=O)C1(O)CNC1,"[None, 101.526563636993, None, 89.7337870000183, 90.0927221480038, None, None, None, None, 98.2647718550241, None, None, 102.808564524002, None, None, 94.6779304110199, None, None]"
COCCN(C)C(=N)N,"[85.5495569880242, 88.2403155800079, 79.549315929978, None, 85.3851496300112, 96.8509940780266, None, 103.126084077985, 96.6206982750373, None, None, 95.1265993460286, None, 91.5052449070045, None, 91.2492212350088, None, None, 97.5086235100071, 103.544632581034, None]"
CCCNCCC(C)(C)O,"[89.5028636879949, 81.920044931985, 83.6400471010298, 85.750987377015, 84.6930072030109, 87.3040721520175, 83.213340981037, None, 100.247700295011, 99.3246345560591, None, None, 97.302800558063, None, 91.5629757350371, None, 92.6592339580515, 90.2408142720579, None, 99.1646197610708, None, None, None, None, None, None, None, 106.687197653019]"
COC(=O)C(C)(C)CCN,"[None, 101.527191146027, None, 92.1829546270056, 80.8463770330205, None, 79.3955762250095, 84.3610549420286, 88.7354201810063, 98.2886171970353, None, None, None, None, None, None, None, None, 98.8678080040354, None, 89.837953494005, None, 99.6735295600343, None]"
Cc1ccc(/C=C/O)cc1,"[103.02317260196, None, None, None, 116.114892868972, None, 109.910083876979, None, None, None, 88.2214903100198, None, None, None, 109.662845330997, None, 106.818974542971, 76.435616271992, None, None]"
C=CC(=O)c1nccn1C,"[None, 100.363161951005, None, None, None, None, None, None, 89.9810255460361, None, 110.277804151049, None, None, 115.514366756026, 118.474954218042, 94.5794114980546, None, None]"
O=C1C=C(O)[C@H](CO)O1,"[None, None, None, 120.986872744978, None, None, 98.9801321150015, None, None, 119.84794391, None, None, 96.1557141059985, None, None]"
C=CCc1ncccc1C,"[None, 89.8015579719898, 84.2901464249936, None, None, None, None, None, 104.112528225956, None, 109.359758484013, None, 105.957404686006, 77.9397553450111, None, 106.158835074997, 112.233749703998, 110.282196714002, 90.4980929620147, None, None]"
CC[C@H](CO)n1cccc1,"[92.4370957719347, None, None, 97.181063811978, None, None, None, None, None, None, 100.734647278995, None, None, 98.0081206739944, None, None, 95.6480593249605, None, 104.623948060984, 117.132712466935, 117.341672963942, None, None]"
CCN[C@H](C)c1ccn[nH]1,"[83.5515683321105, 84.1006387070797, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNCc1ccno1,"[83.2440889219594, 83.3928085549763, 71.2850223999765, 102.797896870958, None, None, None, None, None, 100.531334363009, None, None, 90.9473894060218, None, 93.5672394810062, 78.3375960510054, None, 121.05276118999, 115.209397382011]"
CCNCc1coc(C)n1,"[82.277097553011, 82.459702671978, 72.5205876209603, 101.356508697994, None, None, None, 113.028803606988, None, None, 100.376967149006, None, None, 90.2514819249953, None, 92.8462316400074, 79.0655064909867, None, 119.679143988998, 90.1146849630197, None, None]"
CCNCc1oncc1C,"[83.0784265459853, 84.1081688149894, 69.7131123549146, 102.300282234037, None, None, None, None, 112.106365376962, None, 100.514391620016, None, None, 90.8576556189987, None, 94.0554414830221, 78.4750205220151, None, 114.874307576001, 90.7302712920349, None, None]"
CCNCc1nocc1C,"[82.9912027949915, 84.356662379004, 74.6811011079987, 100.912232326046, None, None, None, None, 112.948482455048, None, 100.479251116033, None, None, 90.794277210016, None, 94.0566965010546, 78.0470593839185, None, 117.054273841919, 91.4381014440313, None, None]"
CCNCc1ncc(C)o1,"[82.9453946380358, 83.4467743289827, 71.2561569860137, 103.303669125001, None, None, None, 114.099961469994, None, None, 100.48615371498, None, None, 90.913503920036, None, 95.429058684014, 76.7286629750369, None, 117.075609148008, 87.4960899060321, None, None]"
CCNCc1cncnc1,"[82.97990763302, 84.7080674190086, 72.4314813430426, 96.6872142290121, None, None, None, None, None, None, 100.49682136806, None, None, 90.7591367060334, None, 93.8245181710701, 78.2064466700512, None, 105.111522554073, 107.28646874804, None]"
COc1cc(=O)cn[nH]1,"[67.1873886300135, 105.654945348021, None, None, None, None, None, None, None, 99.1363818560351, None, None, 114.91321313401, 109.500948009013, 97.0994876420413]"
CCNC(=O)c1cc[nH]c1,"[None, None, 95.8218793179853, None, 108.016261715016, None, None, None, None, None, None, None, None, None, None, None, 115.585902782024, None, 97.3103306659727, 117.160950372042]"
CNC(=O)Cc1cnc[nH]1,"[None, 102.242551405969, None, 78.0119188800072, 109.995425101013, None, None, None, None, None, 93.3112158090462, None, None, None, 77.9868185200349, None, 115.331134128025, 115.302896223025, 94.7331512030232]"
CNC(=O)c1c[nH]c(=O)[nH]1,"[None, 97.7979051589901, None, 106.446234197021, None, None, None, None, None, None, 92.9328278820028, None, None, None, None, 87.4741270910162, 81.0176869900161]"
CNC(=O)C1=NCNC1=O,"[101.022046400983, None, None, 96.4889213850133, None, None, None, None, None, None, 91.1488197950126, None, None, 110.496804792031, 68.8998606910417, None, 106.365913045009]"
NOC[C@@H]1CCCN1,"[55.6399680120258, 57.7377305990442, None, None, None, None, None, None, 82.5205710450383, None, 95.2608862720462, None, None, 96.4117377780299, None, 96.207169844047, None, 89.9389824430352, None, 91.3991958860225]"
Cc1[nH]oc(=O)c1CCN,"[110.737140738995, None, None, None, None, None, None, None, 87.5462906259767, None, 90.7152110760373, None, None, 77.0750479430184, 88.0382576820187, None, 89.0585873160108, None, 96.5334745240079, None]"
Nc1cnc(N)c(O)c1,"[105.906576457028, None, None, None, 104.756352460007, None, 113.797502131902, None, None, 89.1006304190117, None, 107.119551353997, 80.9524260540025, None, 73.6588889470113, 113.860880541027]"
NCCNC(=O)C1CCC1,"[None, 76.3741203900403, 99.176542432005, 98.0802842090262, None, 88.7335376540111, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](N)[C@H](C)OC,"[90.0412664100267, None, None, None, None, None, 84.0121599379821, 99.2838464710194, None, None, 97.7665297090336, None, None, 99.8410744630394, None, None, 99.6120336780112, None, None, 94.6704003030389, None, None]"
CC(C)N(C)C[C@@H]1CO1,"[81.0001167380248, None, 76.8309469419927, 78.0081538260167, 75.9166663290181, None, None, None, None, None, None, None, 92.8744695450075, None, None, None, 90.9492719330171, None, None, 89.2342898359953, None, None, 102.41762641699, None]"
COC[C@](C)(N)C(=O)OC,"[86.7368040160229, 87.8205120589977, None, None, None, None, None, 100.371319567985, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ncncc1CO,"[99.6107786600144, None, None, None, None, None, None, 83.2221261069435, None, 92.0919658220213, None, None, 106.997814608019, 105.803037472004, 81.8529014690119, None, None]"
CCO[C@@H]1CCC[C@@H]1N,"[86.7248813449817, None, None, None, None, None, None, None, None, 101.299405379031, None, None, 93.1135504740103, None, None, 95.3079494470344, None, 95.0475332120142, None, 95.6800622840223, None, None, 100.462308373005, None]"
CCO[C@H](C)[C@H](N)CC,"[86.7926523169889, 85.3449890540056, None, None, None, None, None, 90.0500515360402, 101.060951959027, None, None, 93.1593586310373, None, None, 99.590070863031, None, None, None, 99.8498595890172, None, 97.7840999610249, None, 99.3039267590401, None, None]"
CO[C@@H]1CCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 94.6390248530111, None, None, None, 95.2928892310011, None, 95.0450231760205, None, 95.7183403330327, None, None, 100.62985327601, None]"
Cc1cnc(C=O)n1C,"[112.002198883047, None, None, None, 105.872063462044, None, None, None, None, 87.3492528000104, None, None, 115.44220322103, 92.6655090480357, 93.4818982570434, None, None]"
C[C@]1(CO)CCCN1,"[None, None, 99.665999451982, None, None, None, None, None, 102.755226258994, None, None, 93.3325511149924, None, None, 96.6884692470089, None, 95.9680889150085, None, 90.3500008379963, None, 93.2139519140065]"
OC[C@@H]1C[C@H](O)CCN1,"[97.83241815401, None, None, None, None, None, None, None, None, 103.427288398009, 92.9303178460092, None, None, 98.9945648220364, None, None, None, 99.569363066012, None, 90.9913150360179, None, 94.6195720740246]"
COC[C@@H]1C[C@H](O)CCN1,"[84.4890667779551, 87.4684795099948, None, None, None, None, None, None, None, None, 95.5470303759658, None, None, 95.1962528449954, None, None, 100.887131966002, None, None, 107.10825619199, 99.3353022089965, None, 90.4114967200194, None, 97.2243619330114]"
C[C@H](O)c1ccncn1,"[None, None, None, None, None, None, None, None, None, 102.110774516016, None, None, None, None, 113.12920504702, 105.997565262012, 107.333531923028]"
CCOc1cnc(C=O)o1,"[None, 56.2969699349721, 111.508976808973, None, None, None, None, None, None, None, 101.906834091032, None, None, 96.1833245020002, None, 118.895385248015, None]"
CN(C)CC(=O)NCCN,"[78.6789609469996, None, 78.7166114870472, 82.0003660840319, None, 98.9907997680102, 99.1338718200057, 75.9888298640143, 88.5590901520235, 92.7885008120462, None, None, None, None, None, 87.8769878690335, None, 110.878957773029, 90.0607191890489, None, 88.8251539679938, None, 101.994057842025, None]"
Cn1cccc1CC=O,"[None, None, None, None, None, None, 70.043809598007, None, None, 92.8512517120304, None, None, 117.867525506006, 117.718805873025, 117.415719026005, 76.6489693320241, None, 89.4074823200217]"
CCn1nc(N)cc1C,"[None, 79.0749191259986, None, None, 109.687318182006, None, None, 110.343692596025, None, 100.825008575016, None, None, None, None, 89.610167727045, None, 118.968176292009, 89.0843151850172, None, None]"
CCCn1ccc(N)n1,"[91.574898406007, None, 81.9947185030105, None, None, None, 109.983502430043, None, None, None, None, None, 98.4078439070196, None, 91.2736940860184, None, 117.389363648036, 119.274400684057, 90.2558744880199, None]"
COC(=O)c1cc(O)c[nH]1,"[93.3821243260099, None, None, 117.699353094038, None, None, 113.509475500987, None, None, None, None, None, None, 118.473071691154, 80.2138479610124, 117.718178364062, 94.7551140180391]"
CC#CC1(CO)CC1,"[124.115632618997, None, 132.353570770994, 86.5134108119806, None, None, None, None, 89.605147655022, None, None, None, None, None, None, None, None, None]"
COCC#CC1(CO)CC1,"[None, 70.7767401100114, 116.292477915987, None, None, None, 93.867188782998, None, None, None, 95.6775522480287, None, None, 80.9919591210097, None, 93.9512749890354, None, 103.439838578013, None, None, None, None]"
N#CC1(CO)CCC1,"[None, None, 78.6049148850082, 96.4318180659435, None, None, None, None, None, None, 103.888507513022, None, None, None, None, None, None]"
N#CC1(C=O)CCCC1,"[None, None, 69.3422545360305, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1CCC[C@@H]1N,"[None, 85.0324895720099, None, None, None, None, None, None, None, 95.0751436080158, None, None, 92.0122721790441, None, None, 95.6957500090184, None, 94.4689699140481, None, 95.1441695980199, None, None, 98.385253583041, None]"
N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O,"[None, None, None, None, None, None, None, None, None, 100.678171468995, None, None, 97.4490101550149, None, None, 105.311697924996, None, 104.231127427013, None, 100.936077668021]"
CNCCc1cn[nH]c1,"[82.2212492520093, 83.0784265459853, 71.151362982993, 108.587294905001, None, None, None, None, None, 91.5316002850093, None, None, 92.7552428349875, 89.0761575680021, None, 88.889787395009, None, 114.927018332011, 110.290981840016, 118.17688744301]"
CNCCCc1cn[nH]c1,"[81.8472538879904, 82.8719760850428, 80.6989124180005, 78.2848852950671, 108.449242925029, None, None, None, None, None, 91.4211587010384, None, None, 92.3216341160478, 88.3363244570509, None, None, None, 88.5302247380607, None, 114.960903818068, 107.151554313059, 118.285446500021]"
COCn1cccc1C#N,"[84.7595231569857, 80.3518999409849, 83.2836219890023, None, None, None, None, None, None, None, 96.3960500530338, None, None, None, None, 118.45550143902, 118.343177328018, 118.583513275017]"
CCCc1occ(C)c1C,"[89.8661913989693, 72.8669725889418, 109.973462285961, None, None, None, 109.587544250973, None, 109.913221421935, None, 100.075135319983, None, None, None, None, 83.6124367049925, None, 117.565066167985, 89.7990479359605, None, None, 89.0316044290076, None, None]"
Cc1cocc1C(C)C,"[109.596956885913, None, None, None, None, None, 77.2538880079592, None, None, None, None, None, None, 117.042978680019, 87.6316318500109, None, None, None, None, None, None]"
Cc1ccn(C[C@H](C)N)n1,"[108.411592385017, None, None, None, 96.5052366190078, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)N(C)CCCO,"[91.5918411491782, 103.35763489915, None, 100.686329086117, 95.0437681581664, None, None, 91.7662886510945, 99.9854015331744, 98.3651732951273, None, None, 92.4301931731304, None, None, 96.5868127891229, None, 99.4168783792543, None, 93.365181583124, None, 107.455268669148]"
NCCc1c[nH][nH]c1=O,"[87.2306535990245, 70.3933321110163, None, None, None, None, None, None, None, 98.1499377080287, None, 88.5189295760179, None, 87.7809789920262, None, 114.776416172034, 70.8388635010329, 79.2066960160226]"
CC1(C)CC=C(C#N)CC1,"[86.8572857440398, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 81.2398251760259, None, 109.16146564005, 85.0450397520138, None, 98.0834217540183, None]"
NCCc1cnc(C=O)[nH]1,"[90.6574802480047, 72.2940568719972, 114.891877827992, None, None, None, 106.313829797927, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1=NC(C)(C)N=C1C,"[103.80065625303, None, None, None, None, None, None, None, None, 91.268046504997, None, None, 102.294634653016, None, None, None, None, None, None, None, None]"
NCCc1[nH]cnc1O,"[90.6173196719991, None, 116.39036931999, None, None, None, None, 118.249050977899, None, 98.8941633820045, None, 92.6058956930079, None, 84.2819888080142, None, 86.719233763996, 115.60159050702, 78.9964805010183]"
C=C[C@](C)(O)C#CC(=C)C,"[None, None, None, None, None, None, 133.768603565988, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C=C/COCOC,"[102.765266403004, None, 116.264240011023, None, 97.6849535390256, 65.1793598300182, 89.2236221830222, 89.2160920750412, 84.3961954460112, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1noc(CO)n1,"[82.4496625279676, 111.692836945972, None, None, None, 108.169373910951, 85.6380357570148, None, None, 101.496443204998, None, None, 89.0736475320085, None, 80.7171101790259, None, 106.495807408038]"
CNCC1(CO)CC1,"[83.9701168349812, 84.6145685779949, 92.4647061680076, 97.7100538989979, 97.1760437399907, None, None, None, 92.8311714240098, None, None, 94.0811693520285, 90.9831574190385, None, 91.2247483840349, None, 106.074748869031, None, None, None, None]"
CNCC1(CO)CCCC1,"[83.1807105129768, None, 80.2038078170377, 85.3004359150111, 98.4862825319999, None, None, None, None, None, 92.9905587100354, None, None, 93.2854879400399, 91.3301698960185, None, 91.9620714590282, None, 106.472589575026, None, None, None, None, None, None, None, None]"
CNCCC1(O)CCCC1,"[83.4216739690104, 85.5476744609933, 84.5348749350178, 87.7765864290016, 98.6726527049931, None, None, None, None, None, 92.8882747430083, None, None, 93.4643280050164, 90.670030427973, None, 99.2286256790162, None, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@@H]1CCNC1,"[87.0712663129989, None, None, None, None, None, None, None, None, None, None, None, 94.8536329310044, None, None, None, 97.6761684130121, None, None, 95.7271254590105, None, None, None, 90.1975161509889, 88.9537933129901, None]"
CCC1(CN)CCC1,"[88.2309029449603, 87.4195338079757, 80.6857347289981, 86.5667490769886, None, None, None, None, 99.5285749810079, None, None, 96.3483593690115, None, 90.410869211021, None, 98.1637429059938, None, None, None, 97.6962487009971, None, None, None]"
CCCC1(CN)CCC1,"[88.6042708000164, 86.4763877810027, 87.6385344490292, 80.6248663560447, 86.6213423600291, None, None, None, None, 100.116550914057, None, None, 96.1707743220318, None, 96.5642224650372, None, 90.4805227100591, None, 98.2465740940344, None, None, None, 97.7414293490613, None, None, None]"
CC(C)CC(=N)C#N,"[88.5804254579696, None, None, None, None, None, None, None, None, None, 94.8824983450028, None, None, None, None, None, 92.6611164850111]"
CC1=NO[C@H](CN)C1,"[None, None, None, None, None, 88.9594408940115, None, None, 87.6611247730078, None, None, None, 89.6189528529872, None, 98.5038527839912, None, 84.2644185559872, None]"
N[C@H](CO)CC1CC1,"[None, None, 98.339445426014, None, 97.7464494209773, None, None, None, 99.7971488330076, None, None, 92.4603136050187, None, 105.506225715004, 95.7930139040225, None, 103.973848737021, None, None, None, None]"
C[C@H](N)/C=C/CC(=O)O,"[None, None, None, None, 96.2241125870042, 80.8275517629967, None, 111.847831669009, 100.681309014022, None, None, None, 103.611776044007, None, 108.330016215009, 108.293620692994, 80.0971312870217, None, None]"
C=CCNC(CC)CC,"[None, 90.5194282679965, 68.5647708849959, 82.7257664879839, None, None, None, None, 109.585034215015, None, 106.857252592017, 75.0864719220453, None, 92.4634511500108, 90.6719129550396, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CC(=O)[C@H](C)O,"[93.6908587540152, 103.776183401949, None, 86.522195937994, 81.2109597619918, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1ccnc1COC,"[85.2910232799992, 84.0071398659591, None, None, None, None, 106.124322079906, 74.7187516480106, 85.8971969739669, None, 101.279952600009, None, None, 92.1032609839928, None, 118.493151978996, 115.427143005032, 86.1921262039713, None, 96.7022744450097, None, None]"
CCn1ccnc1N(C)C,"[83.9789019609947, 61.3678701640104, None, None, None, None, 102.151562600984, None, None, None, 100.166751634038, None, None, 90.8689507810415, None, 118.269758775025, 115.183042003935, 91.9306960090361, None, None, None, None, None]"
C=COc1ccc(C)o1,"[None, 58.3941050129922, 85.7409472330047, None, None, None, None, None, None, 113.556538676046, None, 108.078385106038, None, 118.100331345025, 84.9433832940208, None, None]"
Cc1ccncc1CCN,"[102.540618181001, None, None, None, None, None, 102.662982435977, 70.4372577410124, 86.3784963770358, None, 90.5922193120268, None, None, 111.845949142014, 106.148167422024, 105.495558061995, 88.0884584020346, None, 88.6914945509746, None, 98.5848014450009, None]"
NCc1cc(N)ccn1,"[78.5710293990224, 91.8164893710034, None, None, None, None, None, None, None, 100.323001375, None, 75.900351094988, None, 112.629080373998, 98.3093249940187, None, 113.387738755009, 105.567721596992]"
CCc1ccc(CCN)o1,"[74.912024420022, 109.874315863962, None, None, None, 110.327377361924, 66.8209233739043, 87.5349954640052, None, None, 100.941097739973, None, None, 83.5001125940264, None, 118.032560373017, 118.110998997998, 84.2311605789642, None, 89.8530137100026, None, 98.5452683779937, None]"
Cc1ccncc1CC#N,"[104.590690083997, None, None, None, None, None, 95.5576980289746, None, None, None, 91.3803706160344, None, None, 112.36615410302, 106.477609647013, 105.828137832012, 83.0137931190058, None]"
CCc1nnc2n1CCC2,"[79.4940951379748, 110.262116425982, None, None, None, None, None, None, None, None, None, 99.521044873027, None, None, 86.9212916620208, None, 93.0376218849879, None, 96.4035801610505, None, 89.5474168270608, None]"
Cc1cc(N)ncc1C=O,"[102.514262802996, None, None, 110.119044373986, None, None, None, 101.331408337986, None, None, 92.1773070460198, None, None, 112.457142908004, 99.0278227989881, None, 103.594205792016, 87.5249553199949]"
CNC(=O)CCNC(C)C,"[96.8654267849902, 98.4392193570117, None, 87.5902162560085, 76.9809215929707, 82.8769961569945, 79.6641500770091, 81.8685891940436, None, 92.8349364780003, None, None, 106.383483297001, 92.9133751030163, None, 86.7757095740317, None, 90.8488704929852, 89.8185007150184, None, None, None, None, None, None]"
CCNCCC(=O)NC,"[82.6341501740012, 80.4861868670382, 82.7991850410126, 77.7640528250267, 87.5488006620774, None, None, 96.874211911075, 100.343081663056, None, None, 90.5376260290933, None, 90.7120735310452, 87.5983738730235, None, None, None, 106.374698171059, 92.7389276011, None, None]"
CC(C)(C=O)CC(=O)O,"[74.6202327350097, None, 78.9086292410261, None, 68.6739574510413, 92.9623208049997, None, 109.745676519001, None, None, None, None, None, None, 87.9579365300431, 92.3743448720574, None, 111.193967291055]"
CCn1ncc(N)c1C,"[None, 79.1677904579782, None, None, None, 107.866287064002, None, 107.354239720011, None, 100.777945400028, None, None, None, None, 114.714920290011, 84.6503365910116, None, 86.6684055350173, None, None]"
CC[C@]1(CO)CCNC1,"[86.628244958976, None, None, 96.4569184260585, None, None, None, None, None, 96.7236097510272, None, None, 94.6911081000223, None, 90.348118311001, None, 102.187330614001, 94.2292614760113, None, 89.0479196630021, None, 90.4980929620147, 87.9115008640177, None]"
CC(C)(C)C[C@H](O)CN,"[84.8498844529715, None, None, 84.2788512630221, None, None, None, 90.7271337470072, 100.715194500008, None, None, None, None, None, None, None, None, 98.2195912070312, None, None, 104.674776289999, 93.2930180480209, None, 99.2568635840162, None]"
Cc1cc(CNC=O)no1,"[112.62029524802, None, None, 101.483265515995, None, None, None, None, None, None, 90.1648856829999, None, None, 120.113380217043, 81.3251664000245, None, None, 94.8555154579996]"
CCn1ccc(CNC)n1,"[84.1602520619292, 95.289751685902, None, None, None, 99.1884651030106, 73.6381811500279, 82.8732311030397, None, None, 101.227869352927, None, None, 90.840085367043, None, 117.48662754304, 118.960646183993, 79.4369918190119, None, 93.5571993369959, 91.3446026030177, None, None]"
CCn1cc(CNC)cn1,"[84.3328170370286, 99.4532739010197, None, None, 101.203396502024, 73.2616757499441, 83.6751876050481, None, None, None, 101.538486307999, None, None, 90.9706072390702, None, 118.14049192103, 82.6040297420416, None, 93.51766627006, 91.6621221570364, None, None, 115.180531968048]"
CCn1nccc1CNC,"[84.7356778150102, 96.2881185049853, None, None, None, None, 102.694357886005, 72.7301756270019, 83.9544291099851, None, 101.027066473041, None, None, 91.3646828910027, None, 115.159824171029, 118.718427709998, 81.5736599640392, None, 94.5455260120332, 91.9200283560273, None, None]"
CNC(=O)c1cocn1,"[None, None, None, 110.63799431696, None, None, None, None, None, 91.7317756560033, None, None, 111.269895880041, 121.234738799994, 117.712530783005]"
CN(C)c1ccc(O)o1,"[58.909917410974, None, 104.341569010984, None, None, None, 118.225833144957, None, None, None, None, None, None, None, None, 115.591550363009, 120.636095214007, 56.3358754930166]"
CCn1ccc(C(C)=O)n1,"[84.7708183189571, 100.543884542977, None, None, None, 103.659466727994, 89.338456329982, None, None, None, 101.23037938892, None, None, 90.9003262310336, None, 118.090918710013, 120.398269303037, 94.5656063000181, None, None]"
CCOCn1cc(N)cn1,"[90.7905121559899, 87.3310550390207, None, 80.5081496820184, None, None, 107.821106416009, None, None, None, 101.251714695009, None, None, 98.6023716970278, None, None, None, 115.863261760037, 87.5048750320456, None, 115.607865597039]"
CNc1ccnc(CN)n1,"[86.4161469170121, 106.101104246965, None, None, None, None, 93.3068232459147, 79.784631805026, None, None, None, None, None, 98.3871361100006, 114.345944998015, 105.108385009046, None, None, 98.6368846920477, None]"
CC(=O)C[C@H](O)CO,"[85.5633621859893, None, 84.4934593409797, None, None, None, 95.5457753580047, 94.5310933050339, None, None, 90.1215875620022, None, None, 105.861395809035, 90.7308988010333, None, 104.334038903003]"
CCc1ccc(C=O)cn1,"[79.1671629490154, 98.8420801349577, None, None, None, 100.176164268907, None, None, None, None, 100.383242239026, None, None, None, None, 112.008473972996, 111.573610236023, 90.2326566550072, 105.592821957]"
CCn1ncc(C#N)c1C,"[85.0268419909885, None, None, None, None, None, None, None, 114.20663800001, None, 101.015771311034, None, None, 91.2222383480056, None, 116.581759565006, 90.132255215011, None, None]"
CCn1cc(N)c(C#N)n1,"[None, 82.0825697629671, None, None, 111.359629666993, None, None, None, None, None, 101.084169792004, None, None, None, None, 115.821218657, 89.35163401902, None]"
CCCn1nccc1CN,"[90.2276365829842, 83.6049065969759, None, None, None, None, None, 102.351110463016, 75.8997235860252, None, 100.264015529006, None, None, 97.6441654540215, None, 92.3166140440248, None, 115.119663595024, 118.633086485999, 81.1601315330131, None, 99.6339964930271, None]"
CCn1nccc1[C@H](C)N,"[83.9996097580851, 93.7736899420914, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCn1cc(CN)cn1,"[91.0948540210419, 83.4467743289827, 100.033719726017, None, None, 101.094837445013, 76.3697278270157, None, None, None, 101.000083586002, None, None, 98.0915793710334, None, 92.1754245190246, None, 117.824854894042, 82.0235839170446, None, 98.9600518270165, None, 114.825989383016]"
CCCn1ccc(CN)n1,"[91.5190501050053, 83.2447164309935, None, None, None, None, 99.9753613890213, 77.6454536240051, None, None, 101.012006257008, None, None, 98.1976283919796, None, 92.1258513080071, None, 117.311552532018, 118.892247702987, 79.8210273270054, None, 99.0874361540159, None]"
C[C@H](C#N)Cn1cccn1,"[None, None, None, None, 100.154828962961, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccn(CCCO)n1,"[109.148915460117, None, None, None, 96.684076684127, None, 89.888781723055, None, None, None, 91.6163140001164, None, None, None, None, 91.3759780531168, None, None, None, 91.0408882471068, None, 103.254723423124]"
Cc1ccnn1CCCO,"[111.484503958034, None, None, None, None, 96.7261197870565, 85.5326142450313, 89.2286422550452, 97.8380657350314, None, 88.0087647590575, None, None, 119.013356940038, 113.633722282994, 91.2429461450603, None, 98.4530245550482, None, 91.4017059220162, None, 106.450626760045]"
CCCn1ccc(C=O)n1,"[91.1550948850325, 84.0717732930099, 102.666119981005, None, None, None, 104.033462092049, None, None, None, 101.08793484603, None, None, 98.0671065200595, None, 92.201152388031, None, 118.182535024031, 120.47545291002, 92.7219848580001]"
CCn1cc(C#N)cn1,"[85.806835677981, 103.348849772994, None, None, None, None, None, None, None, None, None, None, 91.8309220780026, None, 119.450730713004, 116.932537095905]"
Cc1cnn(CCN)c1,"[109.805917382992, None, None, None, 95.8156042280011, 75.9731421390182, 87.6353969040371, None, None, 90.4322045170384, None, None, 115.090170672027, 91.8710826540082, None, 92.1032609840284, None, 98.380233511018, None, 117.960396838021]"
CCCn1nccc1C=O,"[90.9850399459981, 83.040776006009, None, None, None, None, None, 105.996937753049, None, None, None, None, None, 97.8016702130519, None, 91.1663900470396, None, 116.338286073015, 118.97821643602, 89.9709854020258]"
CCn1nc(C)cc1CO,"[84.1182089589997, None, None, None, 108.368921772982, None, None, 106.639506968996, 83.9644692539955, None, 101.062834485915, None, None, 90.842595403001, None, 91.2944018830018, None, None, 118.491269452001, None, None, 104.416870091008]"
Cc1cnn(CCO)c1,"[110.275921623983, None, None, None, 98.8960459089998, 83.5233304270035, 98.935578976007, None, None, 90.7754519399922, None, None, 115.550134769007, 95.8620398940266, None, 93.1932441170231, None, 106.051531036018, None]"
CCn1cc(C#N)c(C)n1,"[85.2602753390055, None, None, None, None, None, None, 111.412340422896, None, None, 101.847220736039, None, None, 91.5184225960426, None, 119.005826832057, 91.9702290760433, None, None]"
Cc1cnn(CC=O)c1,"[None, None, None, None, 86.2931551530016, 75.6022843199915, None, None, None, 90.8011798090343, None, None, 115.415847843025, 81.7669327360149, None, 89.4319551710312, 118.196340222032]"
CCn1ccc(C#N)n1,"[85.7058067289151, 101.079149719981, None, None, None, None, None, None, None, 101.409846963002, None, None, 91.4255512639917, None, 118.751685687021, 120.570834277994]"
CCn1nc(C)cc1CN,"[None, None, None, None, 108.137998460958, None, None, 102.600859044992, 76.1758275460058, None, 101.062834486022, None, None, None, None, 91.192117916046, None, None, 118.421615952998, 81.4531782360223, None, 99.6164262410358, None]"
CCCn1cc(N)cn1,"[90.8670682540106, None, 81.0992631599885, None, None, 107.318471706994, None, None, None, 100.941725249007, None, None, 97.7420568580241, None, 91.2642814510065, None, 113.984499814, 86.3257856209906, None, 115.482363797]"
CCCn1ncc(N)c1C,"[89.9866731270218, None, 79.5198230070168, None, None, None, 107.179792218023, None, 107.078763269029, None, 100.23828766, None, None, 96.6608588510429, None, 90.8570281100003, None, 114.689192420933, 84.6170786140243, None, 86.2335417980451, None, None]"
O=C[C@@H]1CC[C@H](CO)C1,"[None, None, None, None, None, None, None, None, None, 89.498471125006, None, 98.0445161960095, None, 96.7593777640082, None, None, 94.3378205330225, None, None, 94.7337787120216, None]"
Cc1ccncc1N=C=O,"[105.840060502982, None, None, None, None, None, 109.821605107988, None, None, None, 90.7836095570073, None, None, 112.32160096399, 107.005972224999, 106.367795572005]"
CCn1cc([C@H](C)O)cn1,"[84.5104020839726, 99.1677573059558, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCCn1cccn1,"[82.3580462140206, 85.5934826179846, 84.3328170369929, 85.8250334390421, 101.695991066993, None, None, None, None, None, 91.7104403500215, None, None, 92.6146808190213, 91.0333581390188, None, 99.3453423530069, None, 93.9117419220282, None, 118.279171410001, 118.917975572029, 115.222575070907]"
CCn1nccc1CO,"[84.6327663389847, None, None, None, None, None, 107.046132801004, 84.0560855680138, None, 101.092954918018, None, None, 91.1814502630016, None, 115.35121441601, 118.767373412017, 84.9766412710082, None, 106.147539913026]"
CCn1ccc(CO)n1,"[84.4865567419971, None, None, None, None, 104.690464014995, 86.1143150879894, None, None, 101.645162838015, None, None, 91.1017566200244, None, 117.728846016999, 119.238005162006, 82.1779511310116, None, 103.707157412016]"
CCCn1ccc(CO)n1,"[91.5999987659793, 83.61118168696, None, None, None, None, 104.699876650007, 86.1199626689752, None, None, 101.060324449993, None, None, 98.2440640580051, None, 92.3655597460083, None, 117.757711431033, 119.278165738011, 82.1861087480267, None, 103.747317988022]"
CCc1ccnn1CC,"[77.9196750570261, 108.471205739973, None, None, None, None, 94.5097579989095, 83.9180335880057, None, 99.6873347579995, None, None, 86.4688576730217, None, 118.670737026011, 115.02239970002, 90.6355174330245, None, 100.872071750005, None, None]"
CCc1ccnn1C(C)C,"[78.5126710620271, 108.371431809011, None, None, None, None, 94.2072986609597, 82.4860580500541, None, None, 99.4896694229992, None, None, 87.0668737500457, None, 118.672619553042, 114.88309270205, 93.3413362410415, None, None, None, None, None, None]"
CCCCn1ccc(C)n1,"[None, 89.703666567916, None, 95.7045351349962, None, None, None, 108.364529209993, None, None, 98.8728280760227, None, None, 97.880736346995, None, 98.5044802930253, None, 91.7468358720009, None, 117.520513029026, None, 91.4060984850051, None, None]"
CCn1cc([C@H](C)N)cn1,"[84.2782237540237, 96.0797855169762, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(CCN)cnn1C,"[111.268013353046, None, None, 71.4343695420275, 86.7970448800135, None, None, None, 93.664503376046, None, 88.2993014260373, None, None, None, None, 89.0297219020124, None, 98.3940387090545, None, 115.012359556045, 92.5287120860244, None, None]"
CC(C)n1ccc(CN)n1,"[82.7784772439935, None, None, None, None, None, 99.8354268819823, 77.6178432280034, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCn1nccc1CO,"[90.3437257480121, 83.0533261859773, None, None, None, None, None, 106.39415095001, 83.6927578570037, None, 100.415245198017, None, None, 97.8048077580083, None, 91.7273830930144, None, 115.329879110028, 118.785571172971, 84.5781730560155, None, 104.461423230002]"
CCCCn1nccc1C,"[89.9716129110242, 88.9236728809948, 83.159375206995, 95.6267240190143, None, None, None, None, 110.883977845017, None, 100.199382101991, None, None, 97.7809624159972, None, 98.3538781330489, None, 91.4261787730258, None, 114.990396740993, 118.766745903018, 89.7425721259961, None, None]"
CNCc1cn[nH]c1C,"[83.5107802469638, 73.4417708329888, 101.960172356004, None, None, None, None, 112.095070214991, None, 91.5479155190394, None, None, 94.3252703530186, 84.0755383470361, None, 115.101465833998, 107.116413809005, 90.378238743032, None, None]"
Cc1[nH]ncc1CN,"[111.31068396501, None, None, None, None, 101.305052960017, 76.0107926790302, None, 88.6601191010181, None, None, 105.850100647028, 114.804026568036, 83.0006154300391, None, 98.2723019630051, None]"
CCc1nn(C)cc1CN,"[79.35918070303, 106.220958465983, None, None, 94.0372437219967, None, None, 101.073502138995, 75.7102158680043, None, 98.8031745769132, None, None, 87.1566075369975, None, 92.7370450739978, None, None, 117.392501193028, None, None, 98.5848014450365, None]"
CCc1nn(C)cc1C=O,"[81.3609344130055, 108.035086985004, None, None, 97.4433625739935, None, None, 108.746682190991, None, None, 100.628598258049, None, None, None, None, 93.6212052550483, None, None, 117.753946377043, 88.8766097060066]"
CCc1nn(C)cc1N,"[None, 107.184184780977, None, None, 78.9368671459905, None, None, 107.652934004006, None, 99.0730034470167, None, None, None, None, 91.5805459870284, None, None, 113.340675580021, 85.4303302780398, None]"
CCc1c(N)cnn1C,"[None, 104.501583805972, None, 107.428913291037, None, None, None, 78.3401060869277, None, 99.1721498690161, None, None, 84.6164511050258, None, 84.1709197150093, None, 114.393635682002, 91.8478648210312, None, None]"
CCc1c(N)cnn1CC,"[75.1485953130312, 105.004218514987, None, 107.814831326025, None, None, None, 79.1019020128949, 83.4398717300002, None, 99.7074150460201, None, None, 85.5777948930242, None, 84.5348749350178, None, 114.731235524006, 90.4089866840257, None, 101.189591304023, None, None]"
CCCn1cc(CO)cn1,"[91.1808227540032, 83.6645199520037, 100.381359711995, None, None, 105.847590610998, 84.8724747769858, None, None, None, 101.025811455009, None, None, 98.1304849290065, None, 92.315359026028, None, 118.004949977016, None, None, 103.712804993002, 115.293483588013]"
CN(C)Nc1cccnc1,"[63.045829229983, None, 54.6215209049932, 83.3796308659739, None, None, None, None, None, None, 93.1405333610135, None, None, None, None, None, 78.2472347549838, 110.982496758018, None, 106.867292736028, 104.436322869994]"
CC[C@H](C)C[C@H](C)CCO,"[88.2622783949881, None, None, None, None, None, None, 84.3955679370128, 93.6074000570118, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCOC(C)(C)C,"[85.3035734600388, 85.3299288379723, 78.6576256410178, 86.2937826620357, 85.3895421930358, 84.9760137620098, None, None, 91.2423186360263, None, None, 94.4344569190282, 90.7911396650239, None, 93.9826504390275, None, 100.109020806005, None, None, None, None, None, None, None, None]"
O=C(O)CN1CCC1,"[None, 111.577375289978, 86.5391386809869, 77.0079044800096, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)c1ccnnc1,"[None, None, None, None, None, None, None, None, None, 101.218456718022, None, None, None, 101.252969713042, None, 111.358374649032, 107.616538482027, 106.862900173039]"
C=COCCONC,"[None, 101.059069432032, 66.9928608400053, 85.3537741800191, 54.6441112290075, 54.6083432160265, 69.462736263976, None, None, 108.733504502024, 95.9185157040267, None, 93.5026060540267, None, 78.758027081014, 94.7375437660121, None, None]"
COC1(CO)CCOCC1,"[83.1788279860172, 86.4870554340114, 84.8887900109803, 96.4337005929744, None, None, None, None, None, None, 94.30832760999, None, None, 92.4145054480274, None, 103.306179160994, None, None, None, None, None, None, None, None]"
CCNCCOCCN,"[82.2337994320133, 84.7701908099944, 84.7971736970333, 79.7055656710116, 87.7332883080396, 87.7088154569944, 80.2458509200386, 88.6908670420475, 100.399557472985, None, None, 90.2452068350112, None, 94.6848330100382, 90.4792676920266, None, 95.2495911100391, None, 94.5160330890363, None, 90.6417925230086, None, 101.273050000991, None]"
O=C(CO)NC1CC1,"[None, 85.1404211199871, 92.5600875359808, 94.6685177759723, None, None, None, None, 81.1940170189989, None, None, 98.2490841300281, 100.819988502993, None, None, None, None]"
Cc1cnc(C(=O)C=O)[nH]1,"[112.726971777965, None, None, None, None, None, None, None, None, None, 87.3693330880311, None, None, 116.165721097986, None, None]"
NC[C@@H]1CCNC[C@@H]1O,"[89.2782154659914, None, None, None, None, None, None, None, None, 97.5688643739976, None, 90.3117227890216, None, None, 98.7341485870162, None, 91.1689000829976, None, 96.7531026740241, 92.576402770011, None, None, None]"
C1CCC2(CC1)CN=NC2,"[None, None, None, None, None, None, None, None, None, None, None, 97.5889446620183, None, 96.646426144008, None, 97.5851796080278, None, None, None, None, None, 85.4435079670066, None, None, None]"
CCN(CC)CC1(N)CC1,"[80.6945198550472, 76.6464592959947, None, None, None, 81.9966010300414, 96.0333498510221, None, None, None, 99.1163015680501, None, None, 89.7055490950182, None, None, None, None, None, None, 91.6834574630539, None, 97.6975037190296, None, None, None, None, None]"
CCn1ncnc1[C@H](C)N,"[85.2075645829959, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCC1(CN)CCC1,"[87.3260349669977, 84.7043023649824, 85.4058574269946, 86.1525931369998, 82.6278750839814, 86.9608247289924, None, None, None, None, 101.24732213202, None, None, 93.5471591930213, None, 93.5923398410142, None, 89.5530644080108, None, 98.3281502640068, None, None, None, 97.6247126749993, None, None, None]"
CC(C)C1(CN)CC1,"[85.1579913719784, None, 92.3178690620217, 87.3592929440208, None, None, None, None, None, None, None, 93.3789867810178, None, None, None, 88.9362230609631, None, 97.7069163539701, None, None, None, None, None]"
CC(=O)CN(C)C(C)C,"[83.5860813269877, None, 74.1803489259788, 72.4710144100141, 78.2001715800313, 76.960213796023, 81.6495885530258, None, 94.2951499210233, None, None, 80.6029035410289, None, 90.9819024010417, None, None, 91.7775838130303, None, None, None, None, None, None]"
O=C(O)C1CC(CO)C1,"[None, 111.018892280033, 94.927051484033, None, None, 87.0078879040162, None, None, None, None, 90.7503515800199, None, None, 97.5500391040452, 92.900824923048, None, None, None, None]"
Cc1cc(CC#N)n(C)n1,"[108.936817418046, None, None, None, None, None, None, 91.4393564619925, None, None, 91.645806923042, None, None, 118.813809078042, None, None, None, None, None]"
CC(C)O[C@@H]1CCNC1,"[84.9201654610438, None, 84.0636156760305, None, None, None, None, None, None, None, None, None, 91.1199543810498, None, None, None, None, 96.3703221840274, None, 89.340966366047, None, 91.5504255550331, 87.3341925840485, None]"
CCC(C)(C)C(=O)NN,"[87.9566815120106, 77.5281094409803, 79.9383715099945, None, 85.5608521499957, None, 80.0017499190128, 79.5838289250336, 99.4526463920213, None, None, 95.4943196200276, None, None, None, None, None, None, None, 79.5901040150177, 86.1638882990069, None]"
C[C@H](NN)c1ccccn1,"[None, None, 69.6930320670009, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC(=O)CNC1CC1,"[83.0991343430044, 99.2851014889806, 101.008241203017, None, 82.2858826790601, 77.956698088004, 91.8277845330106, None, None, None, 100.981258316014, None, None, 90.9919425450163, None, 107.630343679992, 84.9427557850224, None, 89.822893278043, 98.9669544260348, None, None, None, None]"
Cc1cc(CNN)c(C)o1,"[111.949488127002, None, None, 100.764140201992, None, 67.4478048649981, None, 111.73613506697, None, None, 85.738437197011, None, None, 117.96478940101, 82.6630155879997, None, 79.2085785430179, 79.8894258080467, None, 85.3537741800191, None, None]"
C[C@H](NN)C1CC1,"[None, None, 67.2363343319969, None, None, None, None, 99.9490060110166, None, None, None, 78.3325759790181, 79.9283313660198, None, 106.025175658014, None, None, None, None]"
CCN(CC)CCC(=N)N,"[81.0333747149765, 73.4210630360054, None, None, 75.6600151479884, 74.901984275976, 93.6883487179858, None, 103.013759967019, 99.2857289980504, None, None, 91.1914904070119, None, None, None, None, None, None, 90.3681985990217, None, 88.661374119015, None, 95.0776536440095, 101.684068396023, None]"
NNCC1CCCC1,"[None, 67.563894030026, 77.4509258340325, None, None, None, None, None, None, None, 77.797310802014, 90.5802966410212, None, 92.6711566290214, None, None, None, None, None, None, None, None]"
Cc1occc1CNN,"[112.102600323008, None, None, None, None, 100.976238243991, 56.4180791720231, 67.6253899120134, None, 86.3728487960144, None, None, 117.753946377043, 118.07397596702, 83.028225826005, None, 79.1307674270003, 79.9854346850184, None]"
Cc1cnc(CNN)cn1,"[101.146293183026, None, None, None, None, None, 67.847528098059, None, None, None, 90.708308477019, None, None, None, None, None, None, None, None, 109.110009902037]"
NC(=O)CNC1CC1,"[104.07299515902, None, 81.5567172210463, None, 92.0103896520132, None, None, None, 114.303274386016, None, 84.2663010830181, None, 89.9402374610321, 99.0566882130222, None, None, None, None]"
CNC(=O)CNC1CC1,"[99.2342732599662, 101.196493903006, None, 82.4283272220215, 78.0276066049676, 91.950148787987, None, None, None, 92.2180951310239, None, None, 107.627833644034, 85.11720328701, None, 89.9239222270376, 99.0033499480142, None, None, None, None]"
Cc1ccc(CNN)cn1,"[99.8799800210125, None, None, None, None, None, None, None, None, None, 90.9210340279813, None, None, 111.574237744986, 110.806794237998, 80.1931401639933, None, 78.3670889740023, None, None, 105.339935829996]"
Cc1ccc(CNN)o1,"[112.18229396602, None, None, None, 98.2785770529893, 47.6567985139922, 64.1445974890268, None, None, 86.4249320430256, None, None, 118.165592281002, 118.178142461006, 74.3472663200211, None, 74.683611144028, 77.0850880870287, None]"
COCCOCCCCN,"[83.3821409020032, 84.4275708960033, 81.2856333330173, 86.9639622739845, 85.2282723800149, 85.733417124988, 88.7034172220158, 80.8005688760292, 86.7217438000609, 94.4156316490401, None, None, 93.8270282070637, None, 93.6538357230373, None, 93.9851604750212, None, 96.5177867990475, None, 96.6847041930541, None, 90.4322045170384, None, 99.6314864570335, None]"
Cc1ccoc1CNN,"[113.752948992979, None, None, None, None, 102.209920938015, 51.2436399579965, 67.2187640800056, None, 90.1931235880356, None, None, 118.006832504011, None, 77.8895546250308, None, 78.909884259023, 80.0532056570256, None]"
C[C@@H]1C[C@@H]1CNN,"[None, None, None, None, 64.7162581880103, 67.9548321370021, None, 97.6052598960128, None, None, None, 107.384360152042, None, None, 88.8653145440351, None, 79.4112639500412, 80.4937169750192, None]"
CNC(=O)CNC(C)C,"[99.2041528280066, 101.127467913002, None, 81.3747396110063, 81.7644227000212, 81.328931454015, 82.6598780430433, None, 92.1264788170412, None, None, 107.742667791029, 84.0071398660304, None, 92.9133751030163, None, None, None, None, None, None, None]"
CC(C)CCOCCN,"[86.9200366439527, None, 86.4073617909986, 85.3713444319747, 85.5614796589941, 87.1089168529752, 80.0914837060003, 88.6927495690071, None, None, None, 94.0523039379943, None, None, None, 97.9077192339982, None, 92.4941990910045, None, 94.3378205329869, None, 90.7472140349922, None, 100.452268228994, None]"
C[C@H](NN)c1ccco1,"[None, None, 67.5657765570213, None, None, None, None, None, None, 100.288488380016, None, None, None, 78.2240169220425, 80.0004949010517, None, 119.081127912045, 118.095311273037, 117.952239221042]"
CCn1cnnc1CN,"[86.6407951390513, 88.5835630029974, None, None, None, None, 105.059439307026, 78.6137000110217, None, 100.762885184031, None, None, 93.2208545130247, None, 116.79197508001, 79.9258213300262, None, 100.454150756025, None]"
C#CCNC(=O)CCN,"[None, 116.054024496019, None, 98.0288284710134, None, 88.9500282589282, 78.4894532290144, 86.8748559959954, 131.990870569018, 80.6549867880044, None, None, 92.8631743830003, None, 87.9962145790178, None, 96.7135696070169, None]"
CN(C)CCC/C(N)=N/O,"[80.6079236129805, None, 83.0545812040098, 83.192633184018, None, 105.917871618999, 109.125070117999, None, 67.2833975069851, 92.0756505879911, None, None, None, None, None, 92.2080549870135, None, 96.8773494560314, None, 90.5106431420187, None, 92.670529120023, None, 84.6359038840124]"
CCCN[C@H](C)C1CC1,"[89.407482319986, 80.317386945965, 83.1167045949957, None, None, None, None, None, None, 100.095215608004, None, None, 97.2902503780233, None, 90.6493226309896, None, 94.2832272500177, None, 100.271545637023, None, None, 105.479242828001, None, None, None, None]"
NCC(=O)NCC1CC1,"[86.0176787020194, 82.7558869200149, None, None, None, 90.3951814859179, None, None, None, 98.6575924890311, None, 85.2878857350071, None, 108.599217576007, 90.4309494990059, None, 105.290990128013, None, None, None, None]"
COCCC/C(N)=N/O,"[86.0998823810259, 88.0332376099957, 87.6768124979682, None, 104.143903675984, 107.754590461999, None, 68.3294550099837, 95.1993903900231, None, None, 94.2876198130066, None, 97.4998383840292, None, 88.9569308580178, None, 91.1243469439317, None, 85.2288998890134]"
CCc1occc1C=O,"[74.8153880339807, 111.070975526973, None, None, None, None, 106.658959747983, None, None, 100.915997380036, None, None, 82.4289547310199, None, 118.312429387024, 118.464286565033, 88.3501296550517]"
C#CCNC(=O)CN,"[None, 115.265245682941, 87.462831929009, None, None, 84.2757137179587, 86.1381604300362, None, 80.1793349660282, None, None, 85.0048791760082, None, 98.8602778960188, None]"
CCOC/C(N)=N/O,"[88.1763096620268, 85.5696372759735, None, 99.2738063270091, 109.576876598035, None, None, 100.379477185035, None, None, 94.2029060980421, None, None, None, 88.7799733200365, None, 85.449155548028]"
Cc1nnc(CCCN)o1,"[114.201617928023, None, None, None, 113.973832161027, 79.227403813006, 82.4364848390366, 87.0831889840401, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1nnc([C@H](C)N)o1,"[None, None, None, None, None, None, None, None, None, 91.8008016460073, None, None, None, 101.718581391008, None, None, 102.069986431012, None]"
Cc1cnc([C@H](C)N)o1,"[113.985127323034, None, None, None, None, None, None, None, None, 87.5588408060163, None, None, 117.078746693036, None, 101.545388907017, None, None, 101.858515898047, None]"
CN(C)c1nnc(CN)o1,"[None, None, 111.316959054994, None, None, None, 106.717318084978, 74.8618237000061, None, None, None, None, None, None, None, None, 79.6779552750099, None, 101.729876553015, None]"
Cc1cnc(CN)o1,"[114.067331002005, None, None, None, 104.327763813019, 75.6788404180122, None, None, 87.5569582790211, None, None, 117.092551891036, 77.5632499450343, None, 99.822876702014, None]"
CCN[C@H](C)C1CC1,"[82.1515957530068, 82.9773975969907, None, None, None, None, None, None, 100.411480144026, None, None, 90.221361493, None, 94.3698234920131, None, 100.259622966017, None, None, 105.493048026002, None, None, None, None]"
C[C@H](C#N)N1CCNCC1,"[None, None, None, None, None, None, None, None, None, None, 101.532211217979, None, None, None, 91.8917904510273, None, 89.6929989150142, None, 96.5711250640198, None, None, None, None]"
CNC(=O)C1CCOCC1,"[97.1810638120493, 98.0796567000635, None, None, None, None, None, None, None, None, 92.741437637058, None, None, 107.206775105062, 90.4717375840099, None, None, None, None, None, None, None, None]"
C[C@H](N)Cc1ccn[nH]1,"[None, None, None, 113.65192004402, None, None, None, None, None, 101.038989144047, None, None, None, 99.7576157660361, None, 88.2101951480483, None, 118.74415557904, 114.995416813016, 109.035336331047]"
O=CCC[C@@H]1CCOC1,"[None, 83.8609302689715, 81.7073193809871, None, None, None, None, None, None, None, 88.3382069840105, None, 97.378729147014, None, None, 96.250467965009, None, 91.9953294360156, None, 91.8371971679868, None]"
CCNc1ccc(N)nc1,"[81.6746889130338, 69.9051301088935, 100.450385701999, None, None, None, None, None, None, None, 100.624833204022, None, None, 89.7733200670255, None, 84.6296287940282, 110.901548097008, 111.711662216032, None, None, 105.401431712019]"
CC(C)CNC(C)(C)C#N,"[88.1374041040181, None, 81.3496392509984, 86.1180801419799, 72.8318320849949, 72.4848196080149, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CCN)C(=O)C1CC1,"[88.7009071860221, None, 75.4284643270023, None, 91.0597135169879, None, 95.1353844719707, None, None, None, 91.5805459869927, None, None, 94.1319975810071, None, 89.5442792819617, None, 99.5511653050223, None, 105.28785258302, None, None, None, None]"
C1CN([C@@H]2CCNC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.9373409740148, None, None, None, 89.4752532919933, 86.8635608340239, None, None, None]"
C[C@H](C#N)NCCCO,"[None, None, None, None, 87.9447588410051, 85.7541249220071, 88.5590901520235, 96.6269733650215, 102.234393789025, None, None, None, 96.6778015940358, 90.4234193910249, None, 99.3723252400457, None, 92.110163583011, None, 104.851733828016]"
C[C@H](C#N)NCCO,"[None, None, None, None, 88.5289697200282, 82.6310126290092, 97.039246778015, 102.201763321036, None, None, None, 96.3508694050409, 92.8976873780202, None, 92.7596353980121, None, 105.540738710024]"
Cc1cc(CCN)no1,"[112.167233749987, None, None, 107.858756955986, 73.5114243319912, 87.0474209710234, None, None, None, 90.0418939190251, None, None, 119.672241390015, 89.5273365390045, None, 90.385768851013, None, 97.6466754900152, None]"
CC(C)OCCNN,"[85.6298781399641, None, 79.8919358440047, 82.9171567330001, 75.2558993519743, 65.1818698660119, 65.0544855390124, None, None, None, 93.1637511940262, None, None, None, 89.8799965970058, None, 87.7853715550151, None, 75.6073043920144, 78.2905328760172, None]"
Cc1cc(CN)c(C)n1C,"[109.699240853012, None, None, 99.8021689049949, 74.9452823970094, None, 109.448864762002, None, None, None, 85.3700894140136, None, None, 117.179148133032, 81.9689906340041, None, 97.774687326013, None, 84.1684096790156, None, None, 91.1143068000284, None, None]"
CN(C)CCNC1CC1,"[77.6197257550344, None, 78.651350550998, 72.5450604720412, 78.0815723789384, 93.4542878609704, None, None, None, 91.6822024450214, None, None, None, None, None, 89.9709854020258, None, 86.9131340450058, None, 91.6451794140436, 97.9221519410331, None, None, None, None]"
NCCCN1CCOC1=O,"[86.1638882990069, 82.285255170026, 83.8320648550087, 94.214828769012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)NCCOC,"[88.7806008289636, None, None, None, 84.209197763984, 78.7128464329854, 86.9507845849821, 85.2797281179564, 98.9914272770087, None, None, 96.503981601011, None, None, 99.6308589479994, None, None, 94.402453960002, 89.4934510530187, None, 95.0820462069984, None, 95.4566690800156, None, None]"
C[C@H](OCC1CC1)C(=O)O,"[None, None, None, 95.7697960710098, None, None, None, None, 109.047259002017, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](OCCO)C(=O)O,"[None, None, 89.5794197860156, 87.2865019000262, 98.6902229570201, None, None, 109.988522501995, 101.753721895026, None, None, None, 94.6283572000381, None, 91.2586338700207, None, 107.939078108033, None]"
O=C(O)CCOCC1CC1,"[None, 111.731114994982, 95.1447971069826, 82.2237592879673, 85.2878857350071, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCN[C@H](C)C1CC1,"[85.0764152020416, 86.937606896051, 79.6829753470329, 85.1636389530354, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC(CC)NCCOC,"[None, 79.2681918980101, None, None, 83.5634910030091, 84.3849002840041, 78.5578517099843, 86.7493541959556, 85.3776195220302, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)NCC1CC1,"[88.7636580860064, None, None, None, None, 88.8634320170042, None, None, None, 98.9148711790236, None, None, 96.5246893979944, None, None, 99.6114061690128, None, None, 93.4906833830212, 88.2603958679929, None, 105.318600524014, None, None, None, None]"
N#CCCOCC1CC1,"[None, None, 80.2389483210203, 87.0662462410472, None, 95.3054394110051, None, None, None, None, None, 94.5085029810196, None, 94.354135767017, None, 105.949247069027, None, None, None, None]"
CCC(CC)NCC(C)C,"[None, 79.2393264839759, None, None, 80.8846550819952, 82.7477293029998, 77.9328527459928, 87.9786443269909, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCNCC(C)C,"[85.2960433519865, 86.8522656720168, 79.7438437200219, 84.1608795709989, 85.2025445110086, 79.1106871390154, 88.1330115410291, None, 95.408978396029, None, None, 95.0299629600229, None, 90.4485197510329, None, 94.118192383042, 90.5790416230244, None, 96.0816680440428, None, None, None, None, None, None]"
Cc1c[nH]c(N)c1C(N)=O,"[None, None, None, None, None, None, None, None, None, None, 89.4263075900455, None, None, 115.848829053038, 82.4653502530351, 80.7503681560489, None, None, None]"
C=C1CC(C=O)C1,"[None, None, None, 84.5662503850099, None, None, None, 109.626449809017, None, None, None, 88.1348940680244, 88.1348940680244, None, None]"
CC(=O)CC(=O)C1CCC1,"[85.9950883779694, None, 77.1660367480027, 77.0304948039882, None, 85.2226247989935, None, None, None, None, 95.9442435730331, None, None, 90.3004276270144, None, 86.9106240090121, None, None, 99.8573896969982, None, None, None]"
COC(=O)CNCC1CC1,"[None, 100.808065832023, None, 86.9093689910153, 81.0917330520075, None, 90.9875499819918, None, None, None, 98.3231301920195, None, None, 79.0843317610462, None, 98.4210215960577, 90.6562252300435, None, 105.798017400016, None, None, None, None]"
COCCN[C@H](C)COC,"[86.3646911789993, 86.6125572340156, 79.4470319629866, 86.8729734690002, None, None, None, 86.220364109007, 84.7225001260078, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CNCC#N,"[None, None, None, 87.386275831024, 81.0892230160138, 76.6044161930295, None, None, 98.7128132809274, None, None, 82.2143466530267, None, 99.6766671050264, 80.4861868670382, None]"
COCCNCC(N)=O,"[86.4299521150129, 87.0210655930186, 81.3151262560142, 84.3798802120167, None, 81.3214013459983, 104.28509320102, None, 95.7133202610454, None, None, 95.3060669200392, None, 91.8767302350297, None, 94.772056761032, 83.6212218310417, None, 113.794992096051, None]"
CCC1=NCC(=O)O1,"[82.4408774020255, 108.184434126984, None, None, None, None, None, None, 101.418004580017, None, None, None, None, 79.8818957000301, None]"
Cc1c[nH]c(=O)n1C1CC1,"[112.982367940998, None, None, None, None, None, 79.7701990979911, None, None, None, None, 84.8247840930349, None, None, 113.163090533041, 83.5835712909941, 100.390144838009, None, None, None, None]"
C[C@](N)(CN)C1CC1,"[None, None, None, 89.0046215420401, None, None, None, None, 100.577142520036, None, None, 100.011129402038, None, 91.6508269950293, None, 98.0871868080445, None, 105.20313886802, None, None, None, None]"
COC(=O)Cn1ccnn1,"[95.3700728380559, 102.07312397604, None, 85.979400653009, None, None, None, None, None, None, 98.9506391920403, None, None, 86.0302288820947, None, 120.317320642063, 118.154924628065]"
C=CC[C@](C)(N)CO,"[None, 99.9427309209967, None, None, None, None, 98.5088728560142, 109.519145770038, None, 105.154193166037, 85.4152700620422, None, 100.047524924018, None, None, 100.23640513304, None, 91.1726651370238, None, 104.145158694016]"
CC(C)(CC(=O)O)C1CC1,"[84.4344734950216, None, 80.6800871480123, 94.0554414829864, None, 110.473586959019, 92.2249977300064, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC(=O)COCCN,"[90.3983190309813, None, 99.8027964139933, None, 88.1832122609381, 80.6813421659735, 88.8671970709233, 82.5500639679639, 88.9933263799616, 101.545388907017, None, None, 96.2460754019844, None, 85.9781456350122, None, 96.4029526518737, None, 90.2163414210127, None, 100.437835521959, None]"
CC(C)(C)OCCON,"[84.8147439489889, None, None, 84.0554580590511, 84.3146192760032, None, 57.2476460699974, None, 100.217579863016, None, None, None, None, None, None, None, None, 91.7361682190278, None, 94.3359380060273, None, 82.3850291010238, None]"
Cc1coc(C)c1CN,"[109.888748571033, None, None, None, 111.820221273007, None, None, None, None, 89.5863223849982, None, None, 117.60773678002, 85.9210423160137, None, None, 83.0137931190058, None, 98.7002631010304, None]"
COCCC1(CN)CCC1,"[87.2319086170213, 86.103019926018, 85.8106007319715, 89.6540933570055, 81.6364108640234, 87.8939306120264, None, None, None, None, 95.3769754370385, None, None, 92.7885008120462, None, 97.1860838840367, None, 91.6357667790316, None, 99.7651458740171, None, None, None, 98.25849676504, None, None, None]"
COCC1(CN)CCC1,"[83.372728267027, 85.2232523079919, 86.2473469959746, 82.5682617290249, None, None, None, None, None, 95.1642498860049, None, None, 93.6488156510143, None, 91.1005016020276, None, 98.2930097600242, None, None, None, 97.6316152740176, None, None, None]"
CNOC(=O)CCC(=O)O,"[76.2184981579695, 66.630788146992, 70.4981261140014, None, 95.4020757969751, 83.5754136740147, 96.3527519320004, None, 113.338165543991, 96.2510954739004, None, None, 95.2282558039859, 95.5539329750197, None, 95.3336773160765, None, 112.940324837997]"
CNCCCC1CCCC1,"[82.3737339390167, 82.8336980359968, 80.2044353260005, 87.9905669980321, 84.0033748120399, None, None, None, None, None, 91.3257773330296, None, None, 92.9271803010171, 89.7199818020174, None, 97.0292066340404, None, 97.3172332650266, None, 92.7420651460207, None, None, None, None, None, None, None, None]"
Cc1cc(C[C@H](C)N)n[nH]1,"[110.882722826984, None, None, 107.605870829018, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)/C(N)=N/O,"[88.40284041099, None, None, None, 105.24957453401, None, 66.2097296080207, 99.7055325190249, None, None, 95.4347062650354, None, None, 98.5396207970079, None, None, 87.6410444850228, None, 84.9841713790249]"
COc1ccnnc1N,"[63.321933190035, 103.527062329007, None, None, None, None, None, 109.378583754037, None, 97.8060627760052, None, None, 111.402927788026, 108.041989584023, 98.0602039210412, None]"
CN1N=C(CCO)CC1=O,"[88.4473935500202, None, None, 105.159213237989, 70.8401185189941, 96.0189171439872, None, None, None, None, 92.4540385149989, None, None, 83.9418789300168, None, 93.6638758670119, None, 103.255978441014, 77.731422357002, None]"
CNC(=O)NC1CNC1,"[91.6269816529825, 95.4428638819792, None, 95.0795361710404, None, None, None, None, None, None, None, None, 100.791123088995, 101.589314537049, 94.9094812320417, None, None, 93.2735652690343, None, None]"
COC(=O)C#CCN,"[94.0171634339761, 96.6784291029986, None, 122.304014136005, None, 119.057282569998, 75.1485953129241, 98.1668804510216, None, None, 75.860190519018, None, 100.922272470021, None]"
COc1cc(C)ncc1N,"[60.1272848710037, 103.533964928026, None, None, 99.5718731020056, None, None, None, None, None, 97.1496883620572, None, None, None, 89.47086072904, None, None, 105.702008523045, None, None]"
Cc1cc(CNO)c(C)o1,"[112.093187687996, None, None, 103.827639139997, None, 64.8254447539843, None, 111.97458848701, None, None, 85.9335924960533, None, None, 118.11225401603, 85.2169772179721, None, 80.4265735120103, 71.2034462300042, 85.665018644018, None, None]"
CCCCc1ncc(O)[nH]1,"[88.4066054650161, 87.4910698340091, 75.7773593310131, 107.914605256987, None, None, None, 116.64702050102, None, None, 98.5559360310381, None, None, 96.0691178640388, None, 96.7945182680265, None, 86.250484541038, None, 116.340796109008, 67.6517452900182, 79.4595821430262]"
Cc1ccc(CNO)o1,"[112.302148185039, None, None, None, 104.881854260011, 54.5399447349851, 65.0620156470291, None, None, 86.5736516760425, None, None, 118.229598199019, 118.233990762044, 80.5131697540414, None, 80.4064932240254, 71.7418489520359]"
COC(=O)C1(CN)CCC1,"[None, 98.1756655770351, None, 92.2952787380073, 74.2656901500487, 86.463210092036, None, None, None, None, 98.1260923660176, None, None, 89.4783908370567, None, 98.1449176360414, None, None, None, 98.1744105590383, None, None, None]"
NCC1(C(N)=O)CC1,"[88.4216656810138, 94.3654309290242, 99.586933318039, 104.293250818035, None, None, None, None, 100.984395861042, None, 90.512525669014, None, 114.59443856203, None, None, None, None, None]"
Cc1cc(CCCN)on1,"[107.477231483986, None, None, None, None, 81.214724816018, 86.4632100920003, None, None, None, 92.8801171259932, None, None, 119.714284493016, None, None, 97.5086235100071, None, None, None, 96.5209243440039, None]"
CCOCc1cn[nH]c1,"[87.9861744350075, 87.8976956659812, 75.1969135059805, 105.265262259006, None, None, None, None, None, 101.231634407024, None, None, 94.2418116560152, None, 85.6487034100235, None, 115.478598743009, 110.573988399015, 118.232108234977]"
CC[C@@H]1CN=C(OC)C1,"[None, None, None, None, None, None, None, None, None, 99.6371340380192, None, None, 97.5494115950467, None, None, 88.4793965090464, None, 98.1336224740342, None, None, 91.101129111026, None]"
O/N=C/CCC[C@@H]1CO1,"[62.322938861989, None, 100.019287018982, 74.8655887539966, 87.0988767090005, None, None, None, None, 81.9150248599977, 103.520159730025, 83.9136410250168, None, 97.6906011200113, None, 95.4070958689981, None, None, 102.856255208024, None]"
CO[C@H](C)C(=O)CC#N,"[86.5705141310147, None, None, None, None, 75.2452316990012, None, None, 97.0091263460197, None, None, None, None, None, None, 90.2000261870182, None]"
COCC1(N)CC1,"[84.457691327963, None, 87.5833136569902, 97.8631660950037, None, None, None, 95.1642498860049, None, None, 95.2000178990216, None, 96.9633181890284, None, None, None, None, None]"
COCC1(N)CCOCC1,"[86.595614490987, 86.6144397610108, 79.3554156490039, 88.978893672998, None, None, None, None, None, None, 96.6997644090161, None, None, 94.7563690360002, None, 101.138135566011, None, None, None, None, None, None, None, None, None]"
CNc1ccncc1C#N,"[85.9944608690067, 110.504334899977, None, None, None, None, None, None, None, None, None, None, None, 99.949633520015, 112.857493650028, 106.193348070017, 106.889883059971]"
Cc1cnc(C=O)o1,"[115.233870233021, None, None, None, 102.855000190028, None, None, None, 87.3448602370215, None, None, 117.509217867019, None]"
COC[C@@H]1CC[C@H](C)N1,"[None, 86.4054792640034, None, None, None, None, None, None, None, 95.253983673028, None, None, 94.7331512030232, None, None, 96.2736857980217, None, 96.2360352580097, None, None, 100.836303737024, None, None, 94.3070725920288]"
Cc1cnc(N)cc1C#N,"[107.914605256987, None, None, None, 108.251577590028, None, None, None, None, None, 88.4706113830329, None, None, 106.338930158042, 97.3109581750424, None, 113.76487166402]"
Cc1cnc(N)cc1CO,"[104.660343583, None, None, None, 106.887373024013, None, None, 98.007493164996, 84.5493076419813, None, 88.7498528880056, None, None, 105.985642591006, 95.3223821540336, None, 111.87732459197, 81.8899244999897, None, 103.486274244003]"
Cc1cnc(N)cc1N,"[105.924146709019, None, None, None, 106.467569503038, None, None, 108.333153760036, None, 89.1947567690594, None, None, 105.528188530056, 95.8664324570512, None, 112.98362295903, 97.3435886430314, None]"
Cc1cc(N)ncc1O,"[104.971588047034, None, None, 105.890888732032, None, None, None, 112.763367300016, None, 92.3724623450265, None, None, 112.044241986012, 92.6391536700309, None, 105.41523691002, 78.3928168430086]"
CO/N=C/c1cccn1C,"[70.9574627020545, 57.1064565450329, None, None, None, None, None, None, 77.3241690160315, None, None, None, None, None, 117.580753893052, 117.954121748073, 117.594559091053, None, None, None]"
CO/N=C/c1ccoc1,"[None, 55.0519920790121, None, 122.158432048016, None, None, None, None, None, 96.5290819610546, None, None, 105.830020359007, 120.206251548987, 118.113509034027, 118.148022029011]"
COc1coc(OC)c1,"[56.1601729729965, 103.69146968702, None, None, None, 108.016261715016, 43.7963631460367, None, None, 96.2473304200169, None, None, 115.016752119034, 97.2808377430114, None, None, 117.742023706037]"
CCN(C)[C@H](C)CCN,"[79.5242155700414, 76.5899834859946, 76.3772579349967, None, None, None, 80.4428887460405, 86.4318346420438, 99.4068382350299, None, None, 89.0730200230457, None, 89.8379534940406, None, None, None, 100.080155392042, None, None, 96.5742626090476, None, 90.713328549042, None, 99.369187695018, None]"
CNC1CC(O)C1,"[82.5331212249353, 85.6104253610132, None, None, 98.4486319920236, None, None, 91.9696015670092, None, None, 93.0526821010212, 91.1450547410221, None, None, 94.3077001010273, 102.222471118019, None, None]"
CCc1nncn1C,"[79.6365396810075, None, None, None, None, None, 86.7543742680142, None, 99.3980531090165, None, None, 86.9125065360074, None, 116.942577239987, 94.1796882649937, None, None]"
Cc1cncc(NN)c1,"[None, None, None, None, None, 85.7735777010293, 59.762074633034, None, None, None, None, None, 107.338551995015, 105.257732151025, 75.7886544930203, 80.4397512010128, None, 110.644896916014]"
CCOC(=O)C1(C)CNC1,"[90.1328827239737, None, 101.080404738014, None, 92.6429187239857, 84.6126860509997, None, None, None, None, 101.470715336027, None, None, 96.0816680440428, None, 100.747824967997, None, None, None, None, 93.2685451970113, None, None]"
OCCC1(O)CNC1,"[97.100115151004, 88.5710128230291, 91.9532863330147, 101.229751879993, None, None, None, None, 103.904822747017, 91.6326292340396, None, 98.7065381910145, None, 102.526185474037, None, None, 93.6883487180215, None, None]"
CCOc1ncco1,"[None, 60.8213098249993, 113.485630159011, None, None, None, None, None, 101.633867676007, None, None, None, None, 117.045488716012, 120.171111045004]"
Cc1ccn(C)c1C=O,"[108.758604862032, None, None, None, 83.3852784469596, None, None, None, None, 88.357659762997, None, None, 118.097821308995, 117.293354770993, 93.2484649089907, None, None, 88.7711881939874]"
C=C(C)c1cncn1C,"[None, None, None, None, None, None, None, None, None, 106.048393490991, None, 87.708187947996, None, None, 115.307288786014, 115.006711974988, 94.0303411230141, None, None]"
CCOc1ncc(C)o1,"[None, 57.7201603469816, 112.877573937977, None, None, None, 114.706762672996, None, None, 101.601864717017, None, None, None, None, 117.08878683701, 86.4249320430256, None, None]"
Cc1cnc(CCCO)o1,"[114.759473429041, None, None, None, 112.641630554038, 79.8467551960118, 89.6189528530228, 98.0551838490182, None, None, 87.9585640390415, None, None, 117.911451136038, 85.7265145260411, None, 97.3203708100543, None, 90.5947293480205, None, 105.174900963056]"
CCC(C)(C)OCCN,"[89.5116488139727, 83.6143192319878, 85.5978751810092, None, 86.4895654700051, 86.9922001790202, 79.6239895010035, 89.4520354590162, 99.5524203230191, None, None, 96.9570430990085, None, None, None, None, None, None, None, 93.7843575950288, None, 91.1852153170277, None, 100.228875025023, None]"
CCNC[C@H](C)CC,"[82.0612344569852, 81.8296836359991, 82.4233071499985, None, None, None, 88.3877801949923, 100.334296537007, None, None, 90.1818284260285, None, 92.2469605450223, 89.7250018740048, None, None, 99.1106539870287, None, None, 96.1789319390112, None, 99.3277721010155, None, None]"
COCCOC[C@H](C)N,"[84.1075413059909, None, 82.5889695259726, 86.1751834609784, 87.0267131740044, None, None, None, 95.4880445300078, None, None, 94.8348076610162, None, 94.9590544430235, None, 95.5200474889983, None, None, 101.873576114009, None, None, 99.7613808200265, None]"
Cc1c[nH]cc1C=O,"[110.691332581968, None, None, None, None, None, None, None, 91.6225890900293, None, None, 118.445461295009, 96.7280023140161, 118.14864953801, 88.7542454509945]"
CN1CCC[C@@H]1CC=O,"[79.5417858220327, None, None, None, None, None, 83.821397202, None, None, 90.6888556980325, None, None, 90.0029883610163, None, 96.0666078280095, None, 96.0810405350087, None, None, 88.8565294180216, None, 88.5986232190307]"
CCN1CCC(C=O)CC1,"[81.1124408489908, 85.8168758219556, None, None, None, 82.6448178270456, None, None, None, None, 99.3578925330465, None, None, 90.9279366270353, None, None, None, None, None, 84.2198654170284, 87.7979217349834, None, None, None, None]"
CC(=O)N1CCCC1(C)C,"[85.5922276000235, None, 92.229390293031, None, None, None, None, 82.910881643016, None, None, 97.6454204720184, None, None, 89.4878034720329, None, 97.3548838050385, None, 97.8255155550274, None, None, None, None, None, None, None]"
COC[C@H](C)NCC(=O)O,"[86.5554539149814, 88.6726692809864, None, None, None, 83.0771715279885, 88.3557772360018, None, 113.511358027982, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)CCn1cncn1,"[None, None, None, 87.6084140169982, 101.342703499958, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCNCCC(=O)O,"[84.8235290751451, 86.9470195310629, 80.4265735121174, 85.8670765420073, 84.9484033661152, 77.9573255970737, 94.9898023841599, None, 112.000316356088, 95.5112623631275, None, None, 95.0676135001062, None, 91.0151603781361, None, 94.9872923480949, 90.6373999600911, None, 92.9052174861439, None, 112.280185370094]"
COCCNCC(C)(C)C,"[85.2276448710522, 86.9168990990319, 79.8197723090086, 83.7021704920513, 85.482413525051, 77.8519040850545, 87.4954623970337, None, None, 95.4805144220624, None, None, 95.0607109010166, None, 90.4516572960606, None, 93.6488156510143, 90.9492719330527, None, 100.135376184045, None, None, None, None, None, None, None, None]"
NC(=O)CCNCCCO,"[102.230628734999, None, 87.0687562770052, None, 83.7291533789475, 83.3733557759898, 85.1818367139895, 89.5913424569855, 98.5025977659944, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCCNCCC#N,"[83.4474018380168, 84.9151453890208, 86.1588682270196, 82.8443656890055, None, 85.338086455023, 75.7798693670425, None, None, 95.4491389720346, None, None, 93.7423144920279, None, 98.7931344330456, None, 91.2649089600406, None, 94.1828258099858, 91.1074042010102, None, 92.0373725390164, None]"
CCCNCCC(=O)NN,"[89.3654392169852, None, 80.9285807119913, 83.4298315860255, None, 89.5442792819973, None, 82.2821176249983, 80.7164826700275, 99.2436858950495, None, None, 97.2331470590248, None, 90.5947293480205, None, 90.2928975190334, 87.7176005830079, None, 92.8819996530242, None, 80.3368397250586, 85.2540002490213, None]"
CC(C)NCCC(=O)NN,"[81.8704717209318, None, 79.9553142529874, 82.8951939179842, None, 89.574399713957, None, 82.2676849179991, 80.7466031019871, None, None, None, 89.7908903190168, None, None, None, 90.649950139988, 87.3492528000104, None, 92.8587818199758, None, 80.254008537018, 85.3355764189937, None]"
COCCNCCC(N)=O,"[84.5091470659757, 86.9457645129947, 80.329937125969, 82.8418556529762, 84.972876216982, None, 87.0963666730069, 101.626337568026, None, 95.4679642420228, None, None, 95.1171867110167, None, 90.9128764110019, None, 93.1712813020072, 87.7452109790452, None, 93.1957541529811, None, 112.199864218012, None]"
C=CCNCCC(=O)NN,"[None, None, 67.3066153399979, 84.2317880879983, None, 89.5536919169736, None, 82.4797829599986, 80.7415830299998, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCNCCC(=O)NC,"[89.3315537309994, 80.7924112589784, 80.6179637570265, 83.3921810460136, 77.7809955680195, 87.5406430450266, None, 98.4341992849887, 96.8158535740083, 99.1959952110272, None, None, 97.1591009970334, None, 90.6185746900316, None, 90.1015072740529, 87.5795486030354, None, None, None, 106.385365824032, 92.7690480330596, None, None]"
CCCNCCCNCC,"[89.2970407359795, 80.4447712728931, 82.2438395759879, 83.073406473998, 80.4447712730001, 80.4196709129921, 82.4960981940288, 82.0279764798909, 82.272704990022, 100.122198495007, None, None, 97.2400496580431, None, 90.2828573750231, None, 91.5974887300213, 90.0519340630354, None, 97.6987587369194, None, 90.0751518959768, None, 92.396935196036, 90.2772097940374, None, 100.258995456983, None, None]"
C=CCNCCC(=O)NC,"[None, 92.337949349971, 67.0631418480062, 84.2612810109951, 77.9391278360127, 87.6171991430473, None, 98.6990080830335, 96.9080973969894, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCCNCCOC,"[81.975265724024, 82.6303851200107, 80.5119147360446, 80.4761467230279, 84.5794280740123, 84.3698400680064, 79.7858868229871, 86.8403430010112, 84.5047545029868, 91.5366203570323, None, None, 92.3147315170296, 89.9414924790289, None, 97.776569853044, None, 89.9810255460361, None, 94.0880719510467, 90.6480676130285, None, 95.0230603610403, None, 95.4522765170624, None, None]"
C=C(C)NC(=O)OC,"[None, 100.959923009997, 109.056044127995, None, None, 98.2930097599885, 92.6880993719787, 112.273282771005, None, 89.6471907580229, None, None, 95.6380191810215, 98.1944908470232, None, None]"
CCc1noc(CNC)n1,"[82.3247882369976, 110.980614230987, None, None, None, 104.215439701946, 74.7099665220328, 84.0542030409829, None, None, 101.05593188704, None, None, 89.1677738820205, None, 75.8225399790061, None, 96.108650931046, 92.5494198830078, None, None]"
CC[C@H](C)c1nn[nH]n1,"[None, None, None, None, None, None, None, None, None, 100.31107870403, None, None, 98.1078946050278, None, None, 101.448125012013, None, None, 110.77604629704]"
CCOCc1nnc(N)o1,"[89.0818051490592, 87.341095183031, None, None, None, None, None, 119.031554701063, None, None, 101.362783788085, None, None, 94.9967049830712, None, None, None, 93.1637511940619, None]"
COc1cncc(CN)c1,"[68.7197656079613, 102.151562600984, None, None, None, None, 94.947131772018, 76.0001250260214, None, None, 95.9442435730331, None, None, 105.93795190702, 105.96995486601, 77.8625717379919, None, 99.209172899994, None, 110.567085799996]"
NCC1(CCO)COC1,"[89.5028636880306, 84.7563856120292, 92.8368190049599, 87.7270132180198, 97.1572184700025, None, None, None, None, 100.138513729037, None, 91.7116953680183, None, 97.0298341430388, None, 90.9379767710456, None, 103.956278485029, None, None, None, None]"
CNCc1n[nH]c(=O)o1,"[84.0529480230574, 70.0764400660317, 104.466443301954, None, None, None, None, None, None, 91.881750307017, None, None, 94.2675395250573, 75.3770085890608, None, 95.6593544870389]"
CN(C)Cc1n[nH]c(=O)o1,"[80.7309153770267, None, 66.8234334100407, 104.130725986981, None, None, None, None, None, None, 92.2984162830351, None, None, None, None, None, 78.4800405940381, None, 95.9881692030292]"
NCc1n[nH]c(=O)o1,"[75.6273846799994, 106.793246673929, None, None, None, None, None, None, 101.796392507025, None, None, None, 95.9680889150085]"
OCC[C@@H]1CCCOC1,"[94.0403812670244, 85.4453904940375, None, None, None, None, None, None, None, None, 92.7088071690334, None, 97.6222026390413, None, None, 97.5211736900467, None, 97.95164486403, None, 94.5235631970173, None, 94.8247675170416, None]"
OCCC[C@@H]1CCOC1,"[94.8473578409845, 85.7321621069912, 88.2603958679929, None, None, None, None, None, None, None, 93.3689466370075, None, 97.0034787649983, None, 97.5437640139897, None, None, 96.8083234659917, None, 91.9827792560116, None, 91.9514038059838, None]"
Cc1ccc([C@H](C)CO)o1,"[112.347328833032, None, None, None, None, None, None, 96.453780880995, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCC(=O)NC(C)C,"[80.5715280910367, 82.3241607280348, 77.7119695780155, 87.4527917850701, None, None, 96.679056611997, 83.3890435009858, None, 91.6646321930301, None, None, 90.8030623360295, 87.6768124980395, None, 92.8744695450075, None, 107.407577984983, 93.1863415180048, None, None, None, None, None, None]"
CC1=C(C(C)C)C(=O)NC1,"[None, None, 106.966439158027, None, None, None, None, None, None, None, 86.7154687100411, None, None, 86.2065589110419, None, None, None, None, None, None, 107.430795818067, None, None]"
NNc1cc(CO)ccn1,"[63.9732875320313, 86.4751327630059, None, None, 98.2515941660217, 85.223879817026, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cn1ccc(C2CC2)n1,"[92.2689233600025, None, None, None, 116.443080075964, None, None, None, None, None, 92.8104636270264, None, None, 117.622169487019, None, None, None, None, None, None]"
CCOC(=O)[C@@H](N)COC,"[90.339960693986, None, 102.530578036955, None, None, None, None, 87.1371547579396, 86.0164236839869, 101.482010498105, None, None, 96.2441928749892, None, None, 103.865289680009, None, 97.4609328259848, None, 95.7980339759742, None, None]"
Cc1ocnc1CN,"[None, None, None, None, None, 102.602741572022, None, None, 87.6247292510283, None, None, 116.609369961008, 80.2025527990052, None, 100.296018488032, None]"
ONCCc1cnc[nH]1,"[63.6438453069, 73.1556267290335, 74.6942787970011, 113.330007926976, None, None, None, None, None, 71.0597466690103, 82.6925085109966, 95.22888331302, None, 86.2165990550165, None, 115.44596827502, 114.948353637992, 97.7941401049996]"
CCc1nnn(CCN)n1,"[82.0781772000138, 112.087540106974, None, None, None, 101.638260238961, 77.3699771729872, 88.182584752011, None, None, 100.701389302007, None, None, 89.3133559700097, None, 92.6542138859929, None, 88.524577156968, None, 98.6224519850128, None]"
CCn1nnc(CCN)n1,"[85.9549278019638, 101.818982830968, None, None, None, 112.49102839399, 73.9996263340071, 87.2752067379834, None, None, 102.066221376986, None, None, 91.7255005660191, None, 90.2960350640255, None, 91.11367929103, None, 98.2515941660217, None]"
CC1(CC#N)CC1,"[98.5446408689953, 89.8147356609922, None, None, None, None, None, 98.8483552250132, None, None, 89.1138081080141, None, None, None, None, None]"
NNC(=O)NCC1CC1,"[75.2879023110361, 79.4288342020325, None, 98.3846260740069, None, None, None, None, None, 80.2809914240212, None, 87.0819339660433, 102.090694228031, 91.5177950870441, None, 104.785845383039, None, None, None, None]"
Nc1nnccc1CO,"[107.94409818002, None, None, None, None, None, 98.9926822950055, 83.2792294259064, None, 95.089576315015, None, 108.550899383022, 109.824115144017, 81.2975560040229, None, None]"
NCc1ccnnc1N,"[75.9831822829215, 95.4466289360053, None, None, None, None, None, 107.926527928029, None, 98.9111061250331, None, 77.127758699028, None, 107.979238684003, 108.440457799015, 96.4035801610148, None]"
CCc1ccc(NN)nn1,"[79.2964298029744, 100.101490697988, None, None, None, 87.198650640034, 63.3708788920184, None, None, None, 99.9640662270499, None, None, 86.7468441600332, None, 110.141007189038, 110.691332582004, None, 78.95569241605, None]"
CCCc1ccc(N)nn1,"[89.3164935150374, 77.9008497869666, 100.595967789988, None, None, None, 108.082150160028, None, None, None, 100.24832780401, None, None, 96.9237851220212, None, 87.2664216120056, None, 110.296001912003, 110.505589918009, 96.4613109890117, None]"
CCOCC#CC(=O)OC,"[88.3187542049882, 86.7656694299501, 70.5790747749041, 119.857356544976, None, None, None, 96.2517229830058, 93.2020292430009, 101.548526452009, None, None, 94.1840808280183, None, 77.5714075620137, None, 98.1618603789986, None, None]"
C=CCCCN1CCC1=O,"[None, 98.5979791340389, 75.5062754429842, 81.341481634019, 96.7888706870408, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCC[C@@H]1CNC1=O,"[None, None, 74.9936005900301, None, None, None, None, None, None, 109.614527138047, None, 105.681300726026, 84.4583188370327, None, 98.0589489030444, None, None, 96.9595531350379, None, 108.897911860037]"
COC(=O)[C@@H]1C[C@@H](N)CN1,"[None, 101.797647524986, None, None, None, None, None, None, None, None, 98.3250127190504, None, None, None, 98.1298574200081, None, None, 100.929802578037, None, 89.7695550129993, None, 94.2957774300217]"
CNCc1ccc(C)cn1,"[84.0303576990075, 73.3972176940299, 90.9524094780091, None, None, None, 104.261247859008, None, None, None, 91.820881934028, None, None, 92.6410361970261, 74.2148619209987, None, 111.273660934032, 110.001700191068, 89.7814776840405, None, None, 105.429669617019]"
CNCc1cncc(C)c1,"[84.0441628970083, None, 95.0274529240292, None, None, None, None, 103.789361091023, None, None, 91.7455808540397, None, None, 93.5214313240149, 78.582952070028, None, 105.78860476504, 105.68569328905, 89.9873006360559, None, None, 110.830639580044]"
Cc1cnc2c(c1)CCN2,"[104.290740782005, None, None, None, None, None, None, None, None, None, None, 88.4643362930487, None, None, 106.68280509003, 110.31357216403, 83.0062630110248, None, 89.2982957540477, None, None]"
CNCc1cncc(N)c1,"[83.9406239119843, 72.7904164909568, 95.0048625999792, None, None, None, None, 106.598718883992, None, None, 91.724873056985, None, None, 93.4913108920196, 78.798815166018, None, 106.905570785002, 105.43343467101, 93.5559443189634, None, 112.1170330299]"
Nc1ccc(C=O)nc1,"[109.124442609036, None, None, None, 97.5098785280039, None, None, None, None, 94.7601340900264, None, 111.531567133023, 113.486257668046, None, None]"
CNCc1cnccc1C,"[84.9088702990366, 72.472896937045, 95.5997411320111, None, None, None, None, None, 103.812578924035, None, 91.7060477870682, None, None, 94.1401551980579, 79.1539852600487, None, 105.668750546058, 105.981877537052, 111.957018235054, 92.3147315169939, None, None]"
CNCc1cc(C)ccn1,"[84.0014922849733, 73.6337885869677, 90.7202311479889, None, None, 102.638509585003, None, None, None, None, None, None, None, 92.6222109270023, 73.8502791920275, None, 111.401045261031, 90.6988958420071, None, None, 112.39062695403, 105.595959502027]"
CNCc1ccc(N)cn1,"[82.2319169050537, 72.3109996149901, 91.526580213022, None, None, None, 106.408583657044, None, None, None, 91.6520820130618, None, None, 92.7031595880476, 75.4403869980435, None, 111.059680365001, 110.910333223022, 91.4387289530297, None, 105.230749264058]"
O=Cc1cncc(O)c1,"[None, 99.4758642249983, None, None, None, None, 113.648154989994, None, None, 90.7804720120152, None, 106.328890014032, 91.7543659800176, 113.675137877032]"
NCCc1ccc(O)cn1,"[87.0135354850377, 71.5178282390308, 98.8075671400092, None, None, None, 112.669240950004, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCc1cncc(N)c1,"[86.9482745490241, 71.1588930910096, 102.472219699995, None, None, None, None, 106.589933758015, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1ccncc1[C@H](C)N,"[101.928169397013, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1ccncc1CN,"[74.1671712370121, 104.106880645006, None, None, None, None, None, 98.3708208760417, 76.1977903610217, None, 98.7504638210107, None, None, 112.98550548599, 106.996559590022, 106.178287854019, 79.5273531150335, None, 104.615790444041, None]"
Cc1ccc(=O)[nH]c1CO,"[None, None, None, None, None, None, None, 100.364416969002, None, None, 87.5274653559885, None, None, 109.118795028015, 114.462661672006, 90.0594641710164, None, None, 102.796641852997]"
CCc1ncc(C#N)cn1,"[80.461714015993, 102.051788669987, None, None, None, None, None, None, None, None, 100.991925969059, None, None, 85.9938333600083, None, 106.429291453992, None]"
CCN(C)C[C@H](C)CN,"[80.9348558020112, 77.3285615789847, 77.269575732991, 77.5638774540327, None, None, None, 86.6922508770284, 99.3723252400457, None, None, 90.504995561033, None, 91.278086649043, None, None, 90.7666668140501, None, None, None, None, None, 90.4780126740298, None, 97.8832463830243, None]"
CC[C@H](CN)N(C)CC,"[88.0934784739863, None, None, 86.8284203300413, None, 75.7384537730044, 76.072916070016, 79.8160072549824, 98.867180495037, None, None, 96.7938907590281, None, None, 88.5697578050322, None, 98.6826928490391, None, 89.9829080730314, None, None, 89.2462125070365, None, 99.397425600018, None, None]"
CCN(C)[C@H](C)CO,"[81.0277271340264, 77.9548155609374, 77.8161360720022, None, None, None, 97.8669311490298, 99.5172798190365, None, None, 90.3412157120185, None, 91.1218369080451, None, None, None, 101.640770275026, None, None, 91.3151096800208, None, 104.627085606012]"
CN(C)C(=O)NCC(=O)O,"[87.4170237720177, None, 94.5116405260117, None, 95.1002439679524, None, 89.9496500959726, None, 113.273532117012, 92.1051435110237, None, None, None, None, None, None, 83.0884666900313, None, 113.985127322999]"
CCc1cc(C)nc(N)c1,"[80.033752878039, 100.665621288991, None, None, 99.5430076880072, None, None, 106.760616206047, None, None, 100.234522606009, None, None, 87.6460645570458, None, 112.66673091401, 91.027710558033, None, None, 96.5817927170285, None, 112.559426875031]"
Cc1nocc1C=O,"[112.408824715019, None, None, None, None, None, None, None, 94.9176388490211, None, None, 116.694083676008, None]"
CNCc1cocn1,"[82.3348283810079, 73.1330364049835, 101.590569554974, None, None, None, None, None, 91.5184225960426, None, None, 92.7282599480199, 79.089979342032, None, 119.97093567401, 117.054273842026]"
CNCc1coc(C)n1,"[82.403854371012, 72.7038202489614, 101.365293824008, None, None, None, 113.063944111006, None, None, 91.3910382690075, None, None, 92.8305439149757, 79.0680165270161, None, 119.710519439026, 90.1310001970141, None, None]"
CNCc1cnco1,"[83.0420310240415, 68.9437863210378, 103.799401234997, None, None, None, None, None, 91.9049681400297, None, None, 93.3338061330249, 77.0204546600492, None, 117.40818891806, 117.03858611703]"
Cc1ncc(CO)o1,"[113.21391876202, None, None, None, 108.200121852016, 79.9935923020334, None, None, 89.9860456180591, None, None, 117.207386038032, 80.7786060610133, None, None]"
Cc1nc(CN)co1,"[112.993035594007, None, None, 102.578896230011, 77.1415638969931, None, None, None, 90.2759547760049, None, None, 79.9440190910159, None, 99.0340978890079, None, 119.524776774995]"
OCCn1cc(O)cn1,"[98.510127874011, 82.8606809230357, 90.1297451790173, None, None, 113.456764745013, None, None, None, 105.281577493036, 93.2302671480366, None, 95.2188431690097, None, 118.965038747017, 80.4435162550389, 115.627318376026]"
COCCOCC(=O)NN,"[84.7858785349548, 85.3682068869827, 83.3670806859699, 85.6562335179689, None, 87.454674311994, None, 85.2295273979761, 84.9345981680073, 95.7723061069678, None, None, 94.581921533977, None, 95.1805651201063, None, None, None, 83.289269570095, 80.3054642749951, None]"
NC/C=C/c1ccoc1,"[69.1747096330254, 93.336943678017, None, 122.932778153987, None, None, None, None, None, 99.8988052910363, None, 73.2083374850431, None, 107.156574385046, 104.69673910505, 118.153669610033, 117.789086881026, 118.03381539105]"
CCOCC1CC(=O)C1,"[88.390290230986, 88.3501296549804, 86.8930537569851, 87.5914712740053, None, None, None, None, None, 101.403571872982, None, None, 93.9625701508999, None, None, None, 99.6421541100065, None, None, None, None]"
COCC1CC(=O)C1,"[86.9922001789845, 86.6840932600133, 87.6598697550109, None, None, None, None, None, 96.202149772024, None, None, None, None, 99.6220738220216, None, None, None, None]"
COCC1CC(N)C1,"[84.0171800100051, None, 86.8510106539843, None, None, 88.4411184600003, None, None, 95.2075480070025, None, None, 93.2453273639986, None, 97.9836478230205, None, None, 90.7271337470072, 99.0585707400175, None, None, None]"
CC1=NN(C)C(=O)N(N)C1,"[None, None, None, 87.8180020229327, None, None, None, 76.5404102750128, None, None, 86.2680547930293, None, None, 94.0435188120165, None, None, 81.7983081859714, None, 73.6689290910216, None]"
C[C@H](O)CC(C)(C)CN,"[None, None, None, 89.3848919960074, 84.260025993034, None, 80.0475580760042, 90.981902401006, 101.197121412004, None, None, None, 105.19937381403, 96.8541316230187, None, None, None, None, None, None, None, 91.8635525460273, None, 99.6735295600343, None]"
CCOC(=O)CC1(C)CC1,"[90.0481690090093, 93.8339308060106, 100.462935882039, None, None, 91.3182472250129, 97.4703454610324, None, None, None, 101.421769634079, None, None, 96.0684903550404, None, 92.2438230000302, None, 98.6964980469329, None, None, None, None, None, None]"
CCNCCC(=O)NN,"[None, 80.8150015829927, 82.8550333420499, None, 89.5706346600021, None, None, 80.7930387680482, 100.395164909996, None, None, 90.5771590959935, None, 90.9568020410694, 87.733915817038, None, None, None, 80.3744902649992, 85.2351749789975, None]"
CC(C)C[C@H](NO)C(=O)O,"[84.5342474260194, None, 85.725887017007, None, None, 61.6082061110457, None, None, 109.079261961043, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC1=NC(=O)NC1,"[89.2073069490277, 88.2296479269992, 79.325922726007, 102.05053365199, None, None, None, None, None, None, 99.2455684219734, None, None, 96.9231576130228, None, None, None, 87.2482238510158, None, 106.975851793003, 76.354040101984, None]"
CN(C)CCn1cccn1,"[78.1694236389306, None, 79.4840549940358, 74.3805242970442, 97.65044054397, None, None, None, None, None, 91.9865443100021, None, None, None, None, None, 89.9829080730314, None, 91.2103156770357, None, 118.026285283033, 119.013356940038, 115.425887987035]"
CC1=C(C)[C@H](N)CCC1,"[None, None, 98.6193144400207, None, None, None, None, None, None, 86.6784456789919, None, None, 86.5535713880218, None, None, None, 99.2681587460234, None, 97.4634428620141, None, 96.6815666479907, None, 83.1681603330084, None]"
CCc1cc(N)ncc1C,"[79.5091553540081, 100.528824326979, None, None, 106.677157509008, None, None, None, 104.160846418977, None, 99.6157987320017, None, None, 87.3392126560358, None, 111.903679970046, 95.3468550050075, None, 105.617922317043, 88.5998782370275, None, None]"
COc1c[nH]cc1C#N,"[63.2246692950309, 105.38699900502, None, None, None, None, None, None, None, 97.2293820050344, None, None, 119.528541829021, 91.7769563040319, 119.445083132018]"
CCCc1c[nH]cc1C#N,"[89.8931742859725, 78.2516273180084, 110.420876203009, None, None, None, None, None, None, None, None, None, None, 97.7269966420264, None, 88.5051243780171, None, 118.885972613038, 96.8535041140203, 119.31330624203]"
Cc1[nH]nc2cnccc12,"[112.421374895023, None, None, None, None, None, None, None, None, None, None, 84.7896435890523, None, None, 93.1781839010611, None, 107.861266992051, None]"
CCN(C)C1CCNCC1,"[79.7708266070251, 77.0524576189684, 76.9495461430142, 76.3992207499769, None, None, None, None, None, None, 99.3127118850179, None, None, 89.3478689649939, None, 89.6302480149943, None, None, 93.25097494502, None, None, None, None, 94.5994917860039, None, None, None, None]"
CC1(C)CN[C@H](CO)C1,"[85.2778455909611, None, None, None, None, None, 98.6293545839954, None, None, None, None, None, None, None, None, 90.5470386639982, None, 92.5958555489975, None, 92.9918137279966, None, 105.637375095994, 96.4889213850133, None]"
NCCCC1=NCN=C1,"[87.7427009430158, None, 80.2979341670141, 104.798395563008, None, None, None, None, None, 98.8163522660226, None, 90.5746490600355, None, 98.101619515008, None, 87.9397387690177, None, 76.5699031980097, None, 109.940831818008]"
CC(C)(CN)CC#N,"[88.7944060270358, None, 81.3609344130055, 89.2085619670246, 83.6990329470236, None, None, None, None, None, None, None, None, 91.6501994860309, None, 98.7303835330257, None, 93.202656752035, None]"
CCc1cnc(CO)[nH]1,"[76.5127998789755, 109.622684754991, None, None, None, 105.617294808009, 83.8113570579897, None, None, 99.8680573500069, None, None, None, None, 115.73273988801, 80.6618893870226, None, 102.636627058008, 89.825403314001]"
CC(C)(C#N)CCCC=O,"[79.599516649994, None, None, None, 78.2108392330044, 90.1943786059968, 82.3988342989533, 84.8969476280311, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)[C@@H]1CCNC1,"[None, None, None, None, None, None, None, None, 100.404577545008, None, None, None, 99.3635401139252, None, None, 95.7177128240343, None, 88.5277147020314, None, 90.7396839270112, 88.2974188990064, None]"
CCNC(=O)[C@H](C)N,"[82.9240593319827, 99.643409127932, 99.9314357589896, None, None, None, None, 101.073502139031, None, None, 90.7917671740224, None, 109.583779197018, None, 100.581535083025, None, None, 98.9795046060031, None]"
C=C=C(C=C)CO,"[None, None, 94.0184184520085, None, None, None, 84.1539769720164, None, 103.439211069015, 109.098714739994, None, 81.6646487690234, None, None]"
Cc1c(C(=O)O)[nH][nH]c1=O,"[115.544487187985, None, 109.463297469001, None, 112.350466377988, None, None, None, None, None, 84.3397196360111, None, None, 106.867292735992, None, 88.0257075020504]"
COC(=O)O[C@H](C)O,"[None, 103.185069923979, None, 101.553546523996, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CC(=O)O)C1CCC1,"[None, None, 95.6066437310294, None, 111.533449659982, None, None, None, None, None, None, None, None, None, 92.4113679030353, None, None, 97.2469522570257, None, None, 98.7699165999972, None, None, None]"
CC(C)[C@@H]1C=CN=C1,"[None, None, None, None, None, None, None, None, None, None, None, 94.947131772018, None, None, None, None, 115.518759319015, 114.079253673011, 107.31847170703]"
C[C@](O)(C#N)[C@H](O)C(=O)O,"[None, None, None, None, None, None, None, None, 111.9331728929, 102.811702068887, None, None, 113.05578649392, None, 110.810559291881, None]"
Cc1cc[nH]c1N,"[None, None, None, None, None, 110.286589277098, None, None, None, None, None, None, 77.2570255531297, 76.8315744510981, None]"
Cc1c[nH]c(C)c1O,"[109.517890752006, None, None, None, 107.725097538967, None, None, None, 89.0893352570402, None, None, 117.825482403041, 86.7725720290396, 84.6873596220252, None, None, None]"
COC1(C#N)CCNCC1,"[86.1350228850085, 75.7321786830202, None, None, None, None, None, None, None, None, 95.916005668033, None, None, None, None, None, None, 102.457786993032, None, None, None, None]"
COC1(CO)CCNCC1,"[82.8180103110007, 86.5573364420123, 83.4800323060058, 95.0789086620063, None, None, None, None, None, None, 94.2543618360192, None, None, 91.3916657780059, None, 103.40909063702, None, None, None, None, 94.9785072220101, None, None, None, None]"
Cc1c(CO)c[nH]c1CO,"[109.794622221021, None, 106.005722878991, 84.5900957269854, None, None, None, 107.150299294991, 81.3803871919921, None, 89.5129038320052, None, None, 85.375736995035, None, 104.555549580014, 117.734493598021, 90.6480676129928, 82.5099033920296, None, 102.994934696995]"
CNCC1=CCCOC1,"[83.9337213130018, 70.6531208370025, 93.7128215689597, None, None, None, None, None, None, 91.5190501050053, None, None, 93.6751710290191, 78.5390264399962, None, 108.242792464015, 84.9358531860042, None, 94.7789593600145, None, 80.2954241309848, None]"
Cc1c[nH]c(C)c1CO,"[109.093694667971, None, None, None, 110.188697872989, None, None, None, None, 89.6886063520253, None, None, 117.949729185012, 91.4669668580298, 86.4650926190312, None, None, 86.232914289011, None, 103.781203474008]"
C[C@H](C(=O)O)C1CCC1,"[None, None, None, 110.968691560017, None, None, None, None, None, 100.877091822028, None, None, None, None, 97.5299588160245, None, None, 98.6732802140272, None, None, None]"
CN(C)CC1(N)CCCC1,"[76.980294084008, None, 79.9421365640207, 71.5391635450126, 83.4116338250001, None, None, None, None, None, 90.7164660940341, None, None, None, None, None, 92.0486677010236, None, 99.0397454700293, None, None, None, None, None, None, None, None, None]"
CCCCc1c[nH]c(=O)o1,"[89.3867745230383, 88.7247525279976, 73.5327596380087, 113.279807206996, None, None, None, None, None, None, 100.317353794014, None, None, 96.4010701249855, None, 98.038241106061, None, 83.7919042790388, None, 116.010726374985, 84.9666011270335]"
C#C[C@](C)(O)C(=O)OC,"[None, None, None, None, None, None, 101.212181628002, None, 131.552869287018, 104.408712473993, None, None, 109.889376079995, 98.9349514670086, None, None]"
CCNCc1nc(C)no1,"[83.4938375039709, 84.2117077999776, None, None, None, None, 112.938442310966, None, None, None, 100.604125407003, None, None, 91.3439750940193, None, 96.1243386560064, 75.7955570920029, None, 93.5308439589911, None, None]"
CNCc1noc(C)n1,"[84.2455932859991, 75.3945788410165, 103.433563487994, None, None, None, 114.188440239021, None, None, 92.5977380760284, None, None, 95.7666585260177, 78.3765016090142, None, 93.1330032529968, None, None]"
COCC1(C(=O)O)CCC1,"[86.3753588320437, 85.0801802560321, 78.3658339559341, 93.9280571560227, None, 109.844195432002, None, None, None, None, 95.5081248180284, None, None, 94.7576240540327, None, 111.913720114021, None, None, 98.5346007250206, None, None, None]"
C[C@H](N)c1cocn1,"[None, None, None, None, None, None, None, None, 101.596217136031, None, None, None, 100.814968431042, None, 119.824098568024, 116.90367168205]"
CNCCC1CCOCC1,"[82.5475539320059, 82.7119612900901, 81.0766728360098, None, None, None, None, None, None, None, 91.4770070020401, None, None, 92.9717334400473, 90.0845645309887, None, 97.5437640139897, None, 96.3144738830257, None, None, None, None, None, None, None, None]"
CC1(C)CO[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.7334005490303, None, None, 88.7153398930214]"
CNCc1ncccn1,"[None, 74.9766578470015, 93.4931934189792, None, None, None, None, None, None, 91.2347885280096, None, None, 95.9749915139911, 73.2215151740098, None, 105.068851942003, 113.991402413019, None]"
CNCc1cn(C)cn1,"[83.7831191530253, None, None, None, None, 80.7221302509775, None, None, None, 91.0264555400362, None, None, 92.8073260820343, 79.7018006170211, None, 119.144506321028, 93.8138505180257, None, None, 115.35121441601]"
CNCc1nccc(C)n1,"[82.5469264230074, 75.2408391359766, None, None, None, None, None, 99.8360543910164, None, None, 91.1212093990467, None, None, 95.936085956018, None, None, None, 113.619289576031, 91.935088572025, None, None]"
Cc1c(C=O)nnn1C,"[None, None, None, None, None, None, None, 98.7228534249734, None, 89.9189021550146, None, None, 91.7004002060111, 94.7613891080589, None, None]"
O=Cc1ncno1,"[None, 99.4106032889848, None, None, None, None, None, None, 118.152414592036]"
CNCc1ncco1,"[83.4605795270192, 72.1302770230183, 103.786851054993, None, None, None, None, None, 92.0925933310197, None, None, 95.4334512470029, 76.5711582160065, None, 117.104474562006, 119.517246667014]"
NCCCc1cnoc1,"[87.7803514830278, 83.0382659700154, 80.4893244119946, 111.779433188003, None, None, None, None, None, 99.4043281990006, None, 90.4968379440179, None, 98.7253634610027, None, 90.3387056760248, None, 115.122173631017, 117.050508788]"
Cc1nc(C=O)no1,"[115.998176194981, None, None, 99.5737556290009, None, None, None, None, 93.4630729869839, None, None, None]"
O=C(O)Cc1cnco1,"[None, 112.126445664983, 79.7576489180227, 107.129591497972, None, None, None, None, None, None, 81.0346297330446, None, None, None]"
NCCc1ccnnc1,"[87.0587161329949, 71.4770401539911, 102.614664242992, None, None, None, None, None, None, 98.4417293930054, None, 89.4419953150059, None, 88.811348769993, None, 110.759731063009, 107.743295299992, 106.904943276004]"
CNCc1ncno1,"[84.2098252730181, 74.6227427709677, 105.113405080997, None, None, None, None, None, 92.6378986520341, None, None, 96.0170346170276, 75.3952063500149, None, 117.013485757022]"
CNCc1cn(C)nn1,"[None, None, None, None, None, 95.1793101020025, None, None, None, 91.9702290760433, None, None, None, None, None, 120.515613486026, 94.4306918650377, None, None]"
C[C@H](N)c1ncco1,"[None, None, None, None, None, None, None, None, 101.577391866007, None, None, None, 101.946994667002, None, 117.080629219995, 119.365389489005]"
Cc1cc(C=O)cnn1,"[102.945361486013, None, None, 95.8821201820116, None, None, None, None, None, 91.9288134820408, None, None, 111.364649739016, None, 108.039479548029]"
CCCc1noc(C=O)n1,"[90.0933496570379, 80.4322210929604, 112.106992885997, None, None, None, 98.9575417909872, None, None, None, 99.7162001719979, None, None, 97.171023668039, None, 89.1219657249935, None, 92.9071000129965]"
CCc1nc(C=O)no1,"[82.0819422539686, 113.786834479, None, None, 99.5574403950064, None, None, None, None, 101.686578432017, None, None, 88.2898887910254, None, 92.8700769820186]"
CNCCc1ncccn1,"[82.4295822399827, 83.5101527379654, 72.3260598309877, 100.355631843024, None, None, None, None, None, None, 91.5849385500173, None, None, 92.8926673059972, 90.6970133150119, None, 88.3815051050081, None, 105.021161258016, 113.886608409962, None]"
C=CCNC1CC1,"[None, 92.4063478310123, 65.7629431999359, 94.1062697119651, None, None, None, 109.562443891, None, 106.968321684987, 76.8930703330142, None, 91.7098128409874, 97.9918054399999, None, None, None, None]"
C[C@H](N)C1=CCC=C1,"[None, None, None, None, None, None, None, None, 100.301038560019, None, None, None, 99.5185348370333, None, 113.860880541027, 80.1554896240171, None, 114.377320448043, 112.805410403017]"
CC1(C)CCN1,"[86.0823121289989, None, None, None, None, None, None, None, None, None, None, None, 100.676288942017, None, 93.1794389190044, None, 93.4982134910022]"
COc1cc(C)c(O)cn1,"[70.6983014849954, 103.213307829015, None, None, 104.294505835996, None, 112.18417649298, None, None, None, None, None, None, 113.386483737012, 91.7524834530223, None, None, 80.7930387680125, 105.107129991013]"
CN1CCCC2(CNC2)C1,"[82.1635184239767, None, None, None, None, None, None, None, None, None, None, 92.1170661819936, None, None, 91.501479853014, None, 98.6519449080097, None, 97.6378903640017, None, None, None, 96.7254922779868, None, None, 90.5464111549998, None]"
NCCn1cc(CO)nn1,"[87.6291218140529, 77.7339323930314, 96.0440175040308, None, None, 106.89678565906, 86.2297767440546, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cnnn1CCN,"[113.64376242704, None, None, None, None, None, 77.1472114780146, 87.3009346070254, None, 90.0939771660363, None, None, 117.707510711018, 92.5149068880236, None, 90.5752765690339, None, 98.8841232380299, None]"
COC(=O)C(C)(C)CCO,"[None, 102.472847209029, None, 91.174547664019, 78.8370932149214, None, 79.8009470390561, 89.2361723630619, 97.3605313860242, 98.5201680180927, None, None, None, None, None, None, None, None, 98.6525724170438, None, 91.3377000040708, None, 104.617045462038]"
CCc1ncc(C)cn1,"[80.875242446912, None, None, None, None, 105.894026277024, None, None, None, 100.899682146006, None, None, None, None, 104.408712473993, 90.0312262660164, None, None, None]"
Cc1ccc(NC=O)o1,"[113.160580497012, None, None, None, None, 74.5010060250253, None, None, None, 84.934598168043, None, None, 118.134216831046, 119.712401966021, None, 94.9176388490568]"
C/C=C/c1cccn1O,"[None, None, 125.054386083017, None, None, None, None, None, None, 80.6631444050195, None, None, 107.165359511024, 102.799151889026, 117.123927341028, 117.444584440004, 117.37744097703, None]"
CC(C)(N)c1cn[nH]n1,"[70.7070866109732, None, 77.2513779720013, 101.294385307008, None, None, None, None, None, None, None, None, None, None, None, 99.5844232820096, None, 117.369910869014, 109.752579117984]"
C=C(CC(=O)NC)C(=O)O,"[None, 102.151562600984, 77.4835563019858, None, 100.929802578001, 104.61139788098, 104.664736145988, None, None, 111.153179206015, None, 90.5652364249879, None, 112.582017198974, 92.371207326994, None, None, 113.13297010101]"
CN(C)C(=O)C1CC(O)C1,"[90.9536644960773, None, 94.8517504040804, None, 87.1026417630267, None, None, 99.8347993730552, None, None, 91.6119214370205, None, None, None, None, None, 97.3373135530472, None, None, 95.6260965100872, 103.314964287043, None, None]"
CNC(=O)C1CC(O)C1,"[None, 99.6176812590327, None, 89.0203092670361, None, None, 98.7567389109948, None, None, 93.3589064930328, None, None, 106.003212843033, 92.9027074500075, None, None, 94.9960774740371, 102.120187150992, None, None]"
Cc1ccc([C@H](N)CN)o1,"[112.693086291979, None, None, None, None, None, None, 88.7950335359985, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC[C@H](N)C1CCCC1,"[87.7753314110048, None, None, None, None, None, None, None, None, 98.2440640580051, None, None, None, None, None, None, 93.458680423995, None, None, None, None, None, None, None, None]"
CCNC(=O)CCNC,"[83.7893942430451, 97.0254415799785, None, None, 87.5268378470615, 77.7885256760362, 82.9196667690294, 80.4209259309889, 100.949255356988, None, None, 91.5824285140236, None, 106.584286177029, 92.9102375580242, None, 87.6711649170181, None, 90.6838356260095, 91.7054202780341, None, None]"
Cc1ccc(CON)nc1,"[104.296388363027, None, None, None, None, 46.9169654030053, 54.9861036340358, None, None, None, 89.7720650490643, None, None, 110.087041415031, 112.461535470922, 83.3394702900396, None, 82.7816147890213, None, 105.563956543037]"
COC(=O)Cc1cn[nH]n1,"[93.4279324829656, 101.63512269404, None, 84.1897449850331, 105.295382691037, None, None, None, None, None, 98.4649472260181, None, None, 84.5555827320012, None, 118.533940064036, 110.726473086058]"
CNCCC(=O)NC1CC1,"[80.5570953839662, 82.9485321829922, 77.6536112409845, 86.7211162910269, None, None, 104.67603130796, None, None, None, 91.6847124810151, None, None, 90.7622742509898, 90.8193775699883, None, 92.7941483929249, None, 99.3760902940006, 99.0861811360191, None, None, None, None]"
COCc1cc(N)on1,"[85.3600492700033, None, None, None, None, None, None, None, None, 96.6903517740398, None, None, None, None, 121.158182702044, 88.9274379350209, None]"
CNCc1ncon1,"[84.4815366699741, 75.5640062710168, 104.086172848022, None, None, None, None, None, 92.7928933750351, None, None, 95.7716785980407, 78.141813243036, None, 117.207386038032]"
CCc1nccc(C=O)n1,"[81.1733092220155, 101.144410655995, None, None, None, None, 91.5309727760465, None, None, None, None, None, None, None, None, 105.572114160016, 115.688186749015, None]"
CC(C)NCC1CCC1,"[81.3910548449651, None, 81.7989356949698, None, 80.7748410069871, None, None, None, None, None, None, None, 89.4677231840123, None, None, None, 93.3990670690028, 89.0623523700013, None, 97.005988800992, None, None, 98.2202187159939, None, None, None]"
CN(C)[C@H](CN)C1CC1,"[78.2309195209894, None, None, None, 87.3360751110437, None, None, None, None, 89.9942032350385, None, None, None, None, None, None, 87.9943320520226, None, 100.307313650039, None, 104.140766131027, None, None, None, None]"
CNc1ncccc1O,"[70.2791254730193, 101.171393542998, None, None, None, None, None, 112.088167616008, None, 89.4231700450178, None, None, 83.6601273890505, 107.068723125019, 112.878201447047, 112.790350187019, 73.9557007040466]"
CCc1cc(CN)[nH]n1,"[80.1761974208934, 106.133107205991, None, None, 103.547142617028, 77.0091594980064, None, None, None, 100.03246470802, None, None, 88.0301000650036, None, 118.564688005029, 82.6228550120298, None, 99.2857289980147, None, 104.668501200015]"
CCCc1ccc[nH]c1=O,"[None, 73.8013334899727, 106.599973901989, None, None, None, None, None, None, None, None, None, None, 97.3266459000385, None, 83.9481540200367, None, 109.612017101982, 114.886230246971, 111.839046543031, 95.7854837960058]"
CCOc1ncc[nH]c1=O,"[89.7074316220135, 69.8712446230147, 105.52818853002, None, None, None, None, None, None, None, 101.508993385037, None, None, 95.5633456100317, None, 111.495171611007, 113.489395213038, 90.8507530200518]"
CN1CCC(CON)CC1,"[81.7807379340514, None, None, None, None, 57.7697335579991, 56.0390637360169, None, None, None, 91.6514545040277, None, None, None, None, None, None, 96.5422596500214, 94.6741653570294, None, 84.0008647760106, None, None, None, None, None]"
CNCCc1cnn(C)c1,"[82.2061890360473, 83.0533261860487, 70.8313333930162, None, None, None, None, 98.1555852890144, None, None, 91.4650843310345, None, None, 92.7119447140255, 89.0353694830338, None, 89.069882478018, None, 114.832264473036, 93.0878226050395, None, None, 117.567576204014]"
CNC1(CO)CCC1,"[83.0156756459654, 88.3570322540343, 83.342607834996, 99.0253127629944, None, None, None, None, 92.0951033670134, None, None, 94.6446724339969, 91.9777591840243, None, 105.284087528994, None, None, 98.5559360310024, None, None, None]"
C[C@]1(CO)CCCCN1,"[None, None, None, None, None, None, None, None, None, 100.832538682997, None, None, 91.3809981249971, None, None, 98.3450930069997, None, 96.5987354600214, None, 98.3789784930212, None, 90.5037405430005, None, 97.9259169949879]"
CCNCC(C)(C)OC,"[82.0788047089766, 83.6613824069759, 83.8722254310143, 77.1183460640161, 86.5579639510107, None, 86.38477146702, 83.4775222700121, 100.41399018002, None, None, 90.0720143510204, None, 94.0428913030181, 89.6358955960157, None, None, None, None, None, None, None, 94.3591558390043, None, None]"
CNC1(COC)CC1,"[80.3707252110087, 93.4630729869839, 86.8014374430024, 84.0152974830098, 84.2744586999976, None, None, None, 91.032730630056, None, None, 94.5681163360475, 94.9301890290251, None, 95.1510721970381, None, None, None, None, None, None]"
CNC1(CO)CC1,"[80.97940894097, 93.0715073709737, 87.7734488839739, 94.3842561990123, None, None, None, 92.1133011280031, None, None, 92.9039624680044, 91.2078056410064, None, 103.217700392004, None, None, None, None]"
CNC1(CO)CCCCC1,"[82.5726542920495, 84.9364806950026, 80.2891490410363, 98.245946585036, None, None, None, None, None, None, 91.9639539860591, None, None, 96.2002672450644, 91.8315495870724, None, 103.528944856038, None, None, None, None, 98.0978544610532, None, None, None, None, None]"
CNC1(CO)CCCC1,"[82.4126394969898, 82.4785279420374, 79.5411583129986, 98.1806856489867, None, None, None, None, None, 91.1042666559111, None, None, 95.7221053870232, 91.7374232370247, None, 103.919255454016, None, None, None, None, None, None, None, None]"
CNC1(CO)CCOCC1,"[81.3314414900086, 82.4502900370374, 79.9521767079953, 96.3885199450171, None, None, None, None, None, None, 90.5188007589981, None, None, 94.6691452850064, 90.2922700099994, None, 103.914235381993, None, None, None, None, None, None, None, None]"
COCCNC1CCC1,"[85.2678054470221, 86.8277928210429, 79.9013484790166, 84.4501612200176, 87.218730928019, None, None, None, None, 95.4284311750156, None, None, 95.0393755950348, None, 90.7095634950516, None, 94.1150548380499, 90.8250251510454, None, None, 98.8690630220322, None, None, None]"
CNC(=O)C/C(N)=N/O,"[99.3967980910196, 101.389766674982, None, None, 101.50585584001, 109.460159924045, None, 67.5864843540047, 93.0395044120545, None, None, 108.483755920049, None, None, 90.5514312270228, None, 85.2301549070459]"
C[C@H](C#N)C(=O)C1CC1,"[None, None, None, None, None, 98.63374714702, None, None, None, 102.169760362046, None, None, None, 103.066470723029, None, None, None, None]"
CCN(C)CC(=O)OC,"[82.3247882369976, 81.0503174579693, 80.9392483650001, 74.0855950669684, 84.7507380310078, None, 98.5283256350008, None, 99.4175058879673, None, None, 93.0495445560292, None, 92.0932208400181, None, None, 80.62674888304, None, 98.2327688959979, None, None]"
NNC(=O)NC1CCCC1,"[75.1580079479717, 78.7461044100084, None, 97.332920989987, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNCc1occc1C,"[82.4929606489297, 83.0803090729806, 66.9188147780139, 101.943857122045, None, None, None, None, 110.029310587034, None, 100.406460072039, None, None, 90.4271844450154, None, 94.3321729520368, 76.4920920820278, None, 117.419484080031, 117.882585722039, 90.0556991169903, None, None]"
CN[C@H](C)C1(C)CC1,"[82.8876638100032, None, None, None, 97.1459233079597, None, None, None, 91.410491047994, None, None, 94.3089551189884, None, 99.8674298410085, None, None, 97.5268212709968, None, None, None, None, None, None]"
NNC(=O)NC1CC1,"[75.5163155870301, 79.2556417180061, None, 92.3636772189773, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)NC[C@@H]1C[C@@H]1C,"[81.5259692799812, None, 83.0432860420027, 80.5225823890176, None, None, None, None, None, None, None, None, 89.4972161070448, None, None, None, 93.8671887830337, 88.0803007850196, None, None, 107.391262751025, None, None, 97.6705208320263, None, None]"
COC[C@H](O)CNC1CC1,"[85.8463687449882, None, None, None, None, 82.1195927939449, 95.4290586839783, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C(=O)CCN)C1CC1,"[84.4413760940398, 88.5622276970156, None, 85.0124092839892, 77.989956065027, 86.9476470400256, 99.3541274789847, None, None, None, 92.4433708620258, None, None, 92.6253484720301, None, 91.199648024027, None, None, None, 97.9754902060054, None, None, None, None]"
CCCN(CCN)C1CC1,"[88.6475689209785, 80.4868143758939, 74.089987629993, 75.4880776819944, 73.8433765930092, 85.9543002930367, 86.1381604300006, None, None, None, 100.630480785008, None, None, 96.5811652080301, None, 92.490434037014, None, 90.8884035600281, None, 86.6872308050411, None, 99.300789214048, None, 97.5619617750507, None, None, None, None]"
C[C@H](CN)N(C)C1CC1,"[None, None, 86.0114036119996, None, 75.0638815979597, 86.7606493579627, None, None, None, 99.7664008920139, None, None, None, 91.2912643380097, None, 98.9305589040197, None, 91.3879007240154, None, None, 96.5811652079945, None, None, None, None]"
CCN(C)C[C@@H]1CO1,"[81.6483335349933, 78.7737148059744, 78.729789176014, 76.4262036369801, None, None, None, None, 99.5229274000222, None, None, 90.7898846470271, None, 92.085063223003, None, None, 90.7101910040143, None, None, 102.270161802006, None]"
CN(CC(=O)O)C1CC1,"[76.8685974820403, 73.2836385650313, 86.613184743014, None, 109.495300427992, 89.6302480149943, None, None, None, 94.2807172139884, None, None, 88.7479703610103, None, None, 99.9690862990372, None, None, None, None]"
CCCN(C)C[C@H](C)N,"[88.6801993890388, 80.7365629579768, 78.4304673830206, 78.1148303560328, 79.9339789470056, None, None, None, 100.708291901026, None, None, 96.5366120690356, None, 91.7292656200096, None, 91.8516298750217, None, None, 95.5438928310094, None, None, 100.588437682007, None, None, 100.258995457019, None]"
CNCCN(C)C1CC1,"[83.0401484970463, 81.6012703600408, 72.602163791004, 76.2693263870551, 75.3726160260006, 87.7088154569944, None, None, None, 91.3966858500289, None, None, 93.5779071340506, 86.3853989760184, None, 91.6401593420206, None, 92.332929278055, None, None, 98.0740091190421, None, None, None, None]"
CCCN(CC)C[C@H](C)N,"[89.0322319380417, 80.776096024984, 77.4239429469936, 77.1785869280067, 81.7455974300331, 78.9676150870199, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)CCC(=O)O,"[81.4368630020278, 77.9623456689897, 77.8010758560045, 77.9165375119984, 76.8736175539919, 93.9845329660228, None, 112.044869495011, 99.4131133250141, None, None, 90.7880021200319, None, 91.8045667000335, None, None, 90.8815009610098, None, 91.988426837033, None, None]"
CN(CCCCN)C1CC1,"[77.3373467049982, 77.3668396279951, 80.7371904670108, 87.6353969040014, 81.7060643630259, 87.439614096032, 90.1491979579325, None, None, None, 91.1801952450048, None, None, 91.9344610630266, None, 95.5438928310451, None, 98.1606053610374, None, 91.5930961670324, None, 99.888765146919, None, 97.7288791690217, None, None, None, None]"
CC(C)CN(C)C(=N)N,"[87.2501063780111, None, 77.0875981230224, None, 81.2329225770077, 92.4678437130354, None, 100.610400497023, None, None, None, 93.7460795460184, None, None, None, 91.2034130780175, None, 88.8828847960264, None, None, 95.8043090660297, 99.6980024110439, None]"
CC[C@H](C)N(C)CCN,"[88.6318811960181, None, None, None, 76.6376741700526, 78.4806681030365, 72.8173993780313, 87.4408691140288, 99.9741063710245, None, None, 95.9988368560379, None, None, 99.9897940960206, None, None, 91.5203051230378, None, None, 89.8517586920414, None, 88.5252046660377, None, 101.315093104027, None]"
N#CCCNCC1CCC1,"[None, None, 75.6386798420066, 84.4984794130383, None, 82.9253143500152, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@H](N)C1CC1,"[85.4485280389939, 86.8993288469693, None, None, None, None, None, None, 95.4585516070109, None, None, 95.76352098099, None, None, 101.660850563011, None, 105.554543907989, None, None, None, None]"
CC(C)CNCC1CCC1,"[87.7991767529803, None, 78.8527809400244, 83.0501886409853, None, 81.498986392978, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)CN(C)CCN,"[88.9443806779781, None, None, None, 77.5149317520136, 76.7732161140314, 78.5057684630088, 74.0542196170119, 86.9928276880186, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN[C@@H]1CCN(C)C1,"[82.5381412969939, None, None, None, None, None, 79.0529563110184, None, None, 100.383869748024, None, None, 90.5206832859934, None, 93.3494938580209, None, 97.3517462600108, None, 89.7494747250143, None, 91.0051202340187, None, None, 88.7442053070198, None]"
COCCN1CC[C@H](N)C1,"[84.0272201539797, 84.5066370299821, 76.7361930829822, 77.979915920981, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1=CCCCO1,"[84.9904464690447, 73.0194572760206, 98.4442394289634, None, None, None, None, None, None, 95.4886720390418, None, None, 84.1514669360584, None, 112.80415538502, 83.2390688500434, None, 98.4844000050403, None, 94.5580761920372, None]"
C[C@H](CN)C(C)(C)C,"[None, None, 85.5175540290336, None, 83.6977779290267, None, None, 98.7567389110305, None, None, None, 89.5555744440402, None, 97.9510173550316, None, 99.4325661040363, None, None, None, None, None, None, None, None]"
CCN1CC[C@H](NC)C1,"[81.2963009859904, 78.476275540012, None, None, None, None, 82.6636430970338, None, None, 99.8366819000148, None, None, 90.4246744090218, None, 89.6453082310276, None, 97.0398742870134, None, None, 93.2014017340381, 91.5868210770125, None, None, 89.2800979930223, None]"
CCCN1CC[C@H](N)C1,"[88.83456660297, 79.2286588310029, 77.7910357119942, None, None, None, None, None, None, None, None, None, 96.6790566120327, None, 90.2100663310285, None, 89.5631045520212, None, 97.0637196290246, None, None, 98.5132654190031, None, None, None]"
COCCN1CCC(=O)C1,"[84.5731529840282, 85.4052299179962, 81.1532289339592, 81.5805625629147, None, None, None, None, None, None, 96.3226315000051, None, None, 93.6067725480134, None, 90.4780126739941, None, None, None, None, None, None, None]"
COc1ncnc(N)c1C,"[79.9289588749826, 105.700125995907, None, None, None, None, 109.660335295003, None, 107.849971829972, None, 97.5939647340413, None, None, 106.306299690017, 99.9226506330118, None, 89.0347419739997, None, None]"
COCC1(C=O)CC1,"[85.3600492700389, None, 90.530723429968, 95.0331005050149, None, None, None, None, 95.6480593250318, None, None, 94.4219067390243, None, 88.7724432120199, None, None, None, None]"
CC(C)Nc1ccn[nH]1,"[None, None, 68.1186119860166, 107.043622764975, None, None, None, None, None, None, None, None, 90.7227411840183, None, None, None, 84.7720733370253, 119.674751426009, 114.561808094005, 88.020059921029]"
CCNC1(C#N)CCC1,"[84.4915768139844, 85.0237044459964, 76.9470361069849, None, None, None, None, None, None, 100.497448877023, None, None, 92.0486677010236, None, 95.1868402100192, None, None, 99.2694137640202, None, None, None]"
CCCNC1(C#N)CCC1,"[89.51102130501, 82.6749382589696, 85.1805816959927, 77.5651324719938, None, None, None, None, None, None, 99.2920040879988, None, None, 97.2375396220138, None, 92.4584310780235, None, 94.5524286110158, None, None, 99.2556085660194, None, None, None]"
CNC1(N)COC1,"[83.4147713700279, 83.5672560569996, 87.1459398840244, None, None, None, None, 92.2400579460398, None, None, 96.1714018310303, 99.6176812589613, None, None, None, None, None]"
C#CCOCCCN,"[None, 117.977967090012, 70.6004100810285, 86.1883611500165, 86.620714850995, 81.1281285740226, 86.6407951390156, 131.580479683019, 81.4500406910302, None, 94.0767767890396, None, None, None, 90.4089866840257, None, 99.4576664640086, None]"
CCC[C@H](N)C(C)(C)C,"[88.6563540469563, 86.02709133696, None, None, None, 85.411505008016, None, None, 99.8900201649871, None, None, 96.5529273029944, None, 95.9335759199887, None, None, None, None, 99.8034239229917, None, None, None, None, None, None, None, None]"
C#CCCC(=O)NCCN,"[None, 125.105841820994, 75.5991467749994, 89.089962766003, None, None, None, None, None, 131.634445457026, 87.4948348880353, None, 93.7485895819764, None, 107.021032441032, 89.8021854810239, None, 90.9812748920076, None, 97.7408018400272, None]"
C#CC(=O)NCCN,"[None, 118.13609935797, None, None, None, 75.9743971569794, None, 131.478823224991, 108.116663155012, 88.9669710019924, None, 90.9542920050044, None, 98.1085221139906, None]"
C[C@H](C#N)CNC1CC1,"[None, None, None, None, 81.2567679189475, 94.4457520809641, None, None, None, 101.43118226902, None, None, None, 91.6320017250055, None, 89.8799965970058, 98.2672818910178, None, None, None, None]"
COC(C)(C)CCNN,"[80.8815175370388, 84.5298548629948, 84.6208436680148, None, 82.67305573201, 80.6731845489941, 65.8595795859416, 67.9811875150069, 94.2317715120049, None, None, None, None, None, None, None, None, 97.0988601330072, None, 88.248473197023, None, 79.0360135680255, 80.9122654780325, None]"
CCNC[C@H](C)C#N,"[83.1869856029966, 84.4965968859718, 84.7657982470055, None, None, None, None, 100.472976026013, None, None, 90.9015812490305, None, 92.4270556280313, 91.1356421060102, None, None, 101.359018734024, None, None]"
Cc1cc(C#N)c(N)nn1,"[103.391520385028, None, None, None, None, None, 112.581389690047, None, None, None, 90.6700304280444, None, None, 112.017886608043, 100.621068150032, None]"
CCC[C@H](N)CN(C)C,"[88.9155152640154, 87.931581151967, None, None, None, 80.6443191349956, 78.8929415159944, None, 99.9992067309968, None, None, 96.9187650499982, None, 97.7633921640059, None, None, 101.068482067008, None, 94.1401551979865, None, 92.6554689039897, None, None, None, None, None]"
CCCc1c[nH]c(C=O)c1,"[89.6540933570768, 78.2754726600196, 107.927782946025, None, None, None, 110.914098277048, None, None, None, 100.466700936065, None, None, 97.3398235890409, None, 88.8195063870437, None, 117.976712072051, 98.7285010060661, 91.3979408680614, 117.754573886041]"
NC(=O)[C@H](N)C1CC1,"[102.823624740035, None, None, None, None, None, None, None, 115.228222652035, None, None, 98.8100771760385, None, 105.213179012031, None, None, None, None]"
COc1cnc(N)c(C)c1,"[60.3795434890445, 101.249832168014, None, None, None, 106.200250669035, None, 104.590690083997, None, None, 96.4136203050608, None, None, 107.858129447023, 91.6922425890317, None, 89.6942539330467, None, None, 112.590802325024]"
COc1cncc(C)c1N,"[59.6861460440117, 102.894533256999, None, None, None, None, 105.451632432035, None, 110.897783043018, None, 96.7920082320328, None, None, 104.459540703043, 106.060316162032, 90.2445793260128, None, None, 97.2707975990368, None]"
CCNCC[C@H](N)C(=O)O,"[83.9487815289994, 84.2399457049777, 85.2816106449873, 84.4062355899859, None, None, None, None, 112.706263981017, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1oc(=O)[nH]c1CO,"[None, None, None, None, None, None, 105.368801243994, 79.9841796669859, None, 85.4660982910209, None, None, 83.7103281090307, 82.2538797199982, None, None]"
CN1N=C(C=O)CCC1=O,"[89.318376041997, None, None, 95.4572965889784, None, None, None, None, None, None, 94.0397537580617, None, None, None, None, None, None, None]"
CC[C@H](O)CN1CCCC1,"[90.6706579370071, None, None, None, 81.3082236569603, None, None, None, None, None, 100.314216249058, None, None, 98.755483892998, None, None, 106.370933117032, 92.3078289179757, None, 90.2809748480279, None, 95.7905038680288, None, None, None, None, None]"
C[C@H](N)C(=O)NC1CC1,"[None, None, None, None, 93.9437448809474, 107.11390377294, None, None, None, 100.61165551502, None, None, None, 98.9945648220364, None, 101.121192823018, 100.351866789034, None, None, None, None]"
CC(=O)c1nnc(C)o1,"[None, None, 104.238657534958, None, None, None, 117.369910868978, None, None, 94.161490504004, None, None, 92.2356653829795, None, None]"
COc1cnc(C)c(N)c1,"[66.921952323006, 102.019785711032, None, None, None, 99.8900201650228, None, None, None, None, 96.7938907590281, None, None, 108.164353839035, 90.1611206290451, None, None, 91.9978394720449, None, 113.639369864051]"
CNc1cc(C)cnc1C,"[75.6123244639661, None, None, None, None, None, None, None, 99.0510406320008, None, 91.0026101980251, None, None, 89.5668696060117, 110.298511947997, None, None, None, 107.041740238051, 90.1115474180276, None, None]"
CN1N=C(CO)CCC1=O,"[87.3994535199907, None, None, 96.1726568489914, 80.1404294079837, None, None, None, None, None, 93.6638758670119, None, None, 74.0322568020317, None, 103.394657930021, 81.2140973070196, None, None, None]"
CCOCC(=O)N(C)OC,"[88.5572076251353, 89.0416445731249, 79.7218809051131, 82.1057875961581, None, 73.6099432451349, 75.4466620881347, 59.759564597076, 54.3215716031084, 100.541374507126, None, None, 94.5229356881259, None, 85.8269159661087, None, 92.8688219640931, None, None, 96.993438621095, None, None]"
COC(=O)C[C@@H](CO)OC,"[95.1912327730081, 101.64516283805, None, 94.113172311019, None, None, 96.8604067130028, None, 85.3851496300112, 98.3588982050718, None, None, 93.2641526340224, None, None, 92.6586064490531, None, 105.51124578692, 94.9847823120299, None, None]"
COC(=O)CC1(N)COC1,"[98.0482812500713, 102.07312397604, None, 95.9743640050283, 84.1200914860663, 92.3806199620416, None, None, None, None, 98.4712223160736, None, None, 95.809329138017, None, 103.018152530151, None, None, None, None, None]"
COC(=O)C=C1COC1,"[94.3095826280225, None, None, 107.519902095985, None, None, None, None, None, None, None, None, 113.447979619, 78.1556184410011, None, None, None]"
COc1cc(O)cnc1N,"[55.2465198690204, 103.585420666003, None, None, 112.085657579979, None, None, None, 107.189204853035, None, 99.4539014100181, None, None, 112.856866141029, 77.5450521840089, 106.847839957041, None, None]"
Cc1coc(CN)n1,"[None, None, None, None, 104.32964634005, 76.1224892810335, None, None, 90.7108185130484, None, None, 119.452613240035, 77.4534358700262, None, 99.8492320800188, None]"
C[C@H]1CC[C@H]2CCC(=O)N12,"[None, None, None, None, None, None, None, None, None, None, None, 101.097974990005, None, None, None, 97.5142710910285, None, 98.1907257930327, None, None, 97.7182115160129, None, 94.5354858680229, None]"
CCc1occc1[C@H](C)O,"[75.043173801119, 110.075746253096, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCC[C@H]1CC[C@@H](O)C1,"[88.7322826360143, None, None, None, None, None, None, None, None, 99.9270431960007, None, 90.7691768500081, None, 100.730882225004, None, None, 98.6883404300248, None, 97.880736346995, None, None, 106.454391814, 98.5785263550167, None]"
C=Cc1nccn1CC,"[None, 120.860115926941, None, None, None, None, 76.0854662499843, 85.0098992479956, None, 110.966809033022, None, 103.928668089028, 115.05063760502, 118.557157897048, 91.8786127620249, None, 100.789868071034, None, None]"
COC(=O)C1(C)CNC1,"[None, 101.123075350013, None, 93.2032842610334, 84.5718979659956, None, None, None, None, 98.1963733740185, None, None, 100.794260634023, None, None, None, None, 93.3212559530209, None, None]"
CC(C)(C)C(OO)OO,"[None, None, None, None, 75.1837358170138, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCC(OO)OO,"[None, None, None, None, None, 75.4554472140412, None, None, None, None, None, None, 96.3552619680654, None, 97.4772480600149, None, None, None, None, None, None, None, None]"
NN/C(N)=C1/C=CC=N1,"[None, 95.2025279349795, None, None, None, None, None, None, None, 79.713723287991, None, 85.2063095649991, None, None, 114.738765631987, 116.104225215999, 111.301271329998]"
NCCNC1CCC1,"[87.27708926505, 74.703691432013, 83.1091744870147, 84.4294534230343, None, None, None, None, 98.4417293930411, None, 90.0676217880315, None, 87.8688302520184, None, 92.0091346340164, 91.8585324740399, None, None, 98.8031745770202, None, None, None]"
CCc1nccn1CC#N,"[78.2729626240259, 108.212044522986, None, None, None, None, 67.5588739580387, None, None, None, 99.0585707400175, None, None, 85.5282216820067, None, 115.689441767012, 119.030299683031, 83.1700428600037, None]"
CCOCc1cc(C)[nH]n1,"[None, 86.0176787019837, 75.8890559330165, 103.413483200009, None, None, 110.956768889011, None, None, None, 101.172021052032, None, None, 94.4739899859998, None, 85.510023921017, None, 119.358486890023, 89.779595156974, None, None, 104.29889839902]"
COCCCNC(=O)NN,"[85.2809831359175, 86.5058807039639, None, None, None, 100.499958913017, None, 79.6359121719734, 76.6665395839797, 95.2558662001302, None, None, 93.5233138510101, None, 100.400812490982, None, 92.683079300134, None, 103.724727664008, 77.1126984829947, 81.4255678400207, None]"
C=CCOC(CN)CN,"[None, 95.877727618987, 71.4971204419761, 89.1219657249935, 79.8680905020293, None, None, None, 110.754710991022, None, 107.734510174014, 79.5913590330146, None, 97.9441147560133, None, None, None, None, None, None, None, None]"
NC(=O)C1(CO)CCC1,"[103.407835618987, None, 88.4988492879972, 82.0963749610035, None, None, None, None, None, 112.573859581995, None, 94.0090058169966, None, None, None, None, 98.4191390689911, None, None, None]"
NC(=O)C1(CO)CC1,"[102.637254567007, None, 98.1129146770152, 96.973358333003, 94.7795868689773, None, None, None, 112.580762181013, None, 93.4310700279933, None, None, None, None, None, None]"
CCC[C@H](O)CNN,"[89.2480950340317, 88.6406663219959, None, None, None, 68.4737820800116, 64.8549376770169, 99.9835190060007, None, None, 97.1779262670216, None, None, None, None, 100.494311332031, 91.3784880890035, None, 76.6527343860146, 77.1610166760154, None]"
Nc1nccn1CCO,"[114.650286863032, None, None, None, None, 68.6300318210095, None, 96.8616617309997, None, 81.4098801150246, None, 114.64714931804, 116.744911905022, 92.3937976510083, None, 94.2185938230382, None, 103.362027462032]"
COCc1ccnc(N)c1,"[84.1433093190076, 74.8153880339807, 97.4069670519784, None, None, None, None, 106.975224284005, None, None, 95.7013975900041, None, None, 82.3285532909881, None, 112.770897408033, 105.753464261022, 96.4280530119887, None, 112.207394325993]"
CCOc1ccoc1,"[88.5415199000322, 62.5720599350021, 103.685822105999, None, None, None, None, None, 101.556684069024, None, None, 94.3503707130265, None, 117.833012511022, 117.373048414006, 119.732482254006]"
CCc1ncc(C=O)o1,"[78.2095842149719, 112.521776334984, None, None, None, 106.434939034978, None, None, None, 101.249832168014, None, None, 85.0964954900266, None, 117.548750934026, 90.2621495779684]"
Cc1[nH]nc2nccnc12,"[113.231489013975, None, None, None, None, None, None, None, None, None, None, 85.3795020490255, None, None, None, 105.304795326013, 106.531575421019]"
Cc1nccc(CO)n1,"[102.691220341013, None, None, None, None, 97.1678861230469, 87.9115008640177, None, None, 92.3191240800185, None, None, 105.761621878037, 114.111884141035, 77.7464825730354, None, 104.450755577029]"
CN[C@H](C)C(=O)NC1CC1,"[83.4335966399803, None, None, None, None, 93.8973092149933, 107.647286422985, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1(CCO)CCC1,"[90.3010551360128, 85.8777441949803, 89.4482704050257, 97.5506666130079, None, None, None, None, 98.8847507470283, None, 99.4187609059998, None, 91.1563499030293, None, 104.629595642006, None, None, 97.8499884060013, None, None, None]"
C[C@H](O)CC1(N)CCC1,"[None, None, None, 86.270564829023, 90.1630031560404, None, None, None, None, 101.291247762016, None, None, None, 105.713303685016, 99.4206434330308, None, 98.9882897320166, None, None, None, None, None, None, None]"
N[C@]1(CO)CCOC1,"[None, None, None, None, None, None, None, None, 99.0560607040238, None, 92.931572864006, None, None, 97.2808377430114, None, 91.6062738559991, None, 92.3825024890011, None]"
C[C@H](CO)C1(N)CCC1,"[None, None, 97.3153507379956, None, 90.2426967990175, None, None, None, None, 99.3064367950337, None, None, None, 91.775701286035, None, 104.33341139404, 99.5750106470334, None, None, None, 98.1769205950319, None, None, None]"
COC1(C(N)=O)CCCC1,"[82.0179363360232, 78.3639514290102, 83.1066644509853, 103.449878722024, None, None, None, None, None, None, 94.7965296120415, None, None, 115.331761637059, None, None, None, None, None, None, None, None, None]"
CC(C)c1cnc(CN)o1,"[74.7971902729909, None, 110.034330659022, None, None, None, 104.245560134012, 75.7133534129964, None, None, None, None, None, 82.1923838380108, None, None, None, 117.058666404979, 77.6253733360201, None, 99.8159741029957, None]"
COCC1(CN)CCCC1,"[83.2114584540418, 84.7030473470212, 80.9869390490224, 77.0361423850096, 86.3778688680374, None, None, None, None, None, 94.3447231320408, None, None, 92.3699523090328, None, 90.0789169500386, None, 97.5945922430397, None, None, None, None, None, None, None, None, None]"
CCOCC1(CN)CC1,"[87.1365272490125, 85.7051792199523, 83.7931592969999, 93.5000960179974, 90.8513805289789, 85.8300535109937, None, None, None, 101.347723572016, None, None, 93.9092318859989, None, 93.4731131309942, None, 90.4083591749916, None, 101.596217135995, None, None, None, None, None]"
C[C@H](ON)C1CC1,"[None, None, 57.6467417940242, None, None, None, None, 101.709168756031, None, None, None, 81.9093772790119, None, 105.910341511018, None, None, None, None]"
Cc1cc(C)n(CC#N)n1,"[108.892891788014, None, None, 112.408197205985, None, 80.1071714309964, None, None, None, None, 91.7342856920326, None, None, 118.867147343015, 89.8730939980233, None, None, None, None]"
CC(=O)NCCCON,"[None, None, None, 97.9736076789745, 83.669540023991, None, 57.6661945729751, 55.811905477984, 97.4094770880077, None, None, 108.136115933999, 90.3330580950034, None, 96.1205736020159, None, 94.0171634340117, None, 81.9369876750136, None]"
CC(C)(C=O)N1CCC1,"[62.3700020370129, None, 73.9155401279697, None, 66.5787049000165, None, None, None, None, None, None, None, None, None, None, 84.9967215589932, 93.7931427210066, None, 100.845088863001, None, None, None]"
CCC(CC)OCC=O,"[None, 84.4256883690081, None, None, 86.5403936989838, 76.1607673300082, 78.4223097660055, None, None, None, None, None, None, 94.4018264510393, None, None, None, None, None, 78.9029816600404, None, 87.1591175730268]"
O=C(NCO)C1CC1,"[None, None, None, 94.5662338090166, 100.830028647004, None, None, None, None, 95.2464535650113, None, None, None, None, None, None, None]"
COCC(=O)C1(C#N)CC1,"[85.926062388001, 76.2580312250123, 81.7286546869689, None, 86.9827875440439, None, None, None, None, None, 96.790753214036, None, None, 82.3203956740087, None, None, None, None, None]"
Cc1cn(C)c(C)c1C=O,"[109.489652847006, None, None, 79.3786334819809, None, 110.63862182603, None, None, None, None, None, None, None, None, 92.2814735400422, None, None, 85.4805309980558, None, None, 86.9463920220288]"
Cn1ccc(CC#N)n1,"[97.4634428620141, None, None, None, 100.676916450962, None, None, None, None, 93.6726609929898, None, None, 118.220813073006, None, None, None]"
CN1CC(=O)C1,"[80.5470552400272, None, None, None, None, None, 91.7229905300254, None, None, 79.6421872620289, None, None, None]"
NCCOC1CC1,"[88.7624030680096, 80.5960009420106, 75.8752507350157, 94.6697727940048, None, None, None, 100.967453118013, None, 90.9028362670273, None, 94.7689192160399, None, 101.857260880014, None, None, None, None]"
CO[C@]1(C)CCNC1,"[None, None, None, None, None, None, None, None, 93.9475099350092, None, None, 100.248955313008, None, None, 97.0066163100261, None, 88.7617755590111, None, 90.5721390240061, 87.2670491210396, None]"
CC(C)(CO)CCC(=O)O,"[89.2907656459954, None, 86.5460412800052, 98.7021456280256, 89.0353694830338, 87.3147398050262, 97.772177290055, None, 114.409950915996, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CC1CC(=O)C1,"[93.7115665510342, 102.035473435992, None, 94.1884733910429, 86.1626332810101, None, None, None, None, None, 98.3620357500283, None, None, 92.5161619060204, None, 97.624712675035, None, None, None, None]"
COC(=O)CC1CC(O)C1,"[92.8506242029607, 101.485775552025, None, 93.547786701984, 86.4519149299931, None, None, 98.2515941659861, None, None, 98.2007659370431, None, None, 91.9488937700615, None, 95.5489129030324, None, None, 94.14329274305, 101.502090786019, None, None]"
COc1nnccc1CN,"[75.5332583299874, 106.011370460013, None, None, None, None, None, 98.0294559800119, 76.2749739680052, None, 98.055811357981, None, None, 108.281698022024, 112.056164657018, 75.9875748460174, None, 98.66198505202, None]"
Cc1cnncc1CN,"[104.070485123026, None, None, None, None, None, 95.3418349329845, 76.0760536150081, None, 91.1783127180095, None, None, 107.635363752015, None, 76.820906798018, None, 101.150058237016, None]"
Cc1nnccc1CN,"[101.103622570991, None, None, None, None, None, 95.2106855520303, 76.7104652140115, None, 91.9194008470289, None, None, 107.666111693008, 111.529057097029, 76.6351641340232, None, 101.351488626007, None]"
CCc1ncccc1C#N,"[80.0212026980351, 100.750962512989, None, None, None, None, None, None, None, None, 100.685074068013, None, None, None, None, 106.223468502048, 113.242784176018, 112.172881331044]"
Cc1ncncc1C#N,"[103.375205150963, None, None, None, None, None, None, None, None, 91.7010277150096, None, None, 107.560690180989, 107.116413809005]"
c1cnn(C2CC2)c1,"[None, None, None, 106.292494491981, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCNCC12CC2,"[77.9598356329961, None, None, None, None, None, None, None, None, None, 89.9057244660122, None, None, 95.3970557250235, None, 90.0569541350227, None, 92.8136011720185, 89.4696057110075, None, None, None, None, None]"
CC[C@@H]1CN[C@H](C)CN1C,"[88.1643869909856, None, None, None, None, None, None, None, 79.1646529130218, None, 98.5797813730135, None, None, 96.0515476120118, None, None, 90.7522341070152, None, 92.8870197249758, None, 99.9828914970023, None, None, 91.2705565410263, None, 89.0974928740196, None, None]"
CCc1ncc(N)cn1,"[79.7162333240203, 100.687584103971, None, None, None, 107.434560872022, None, None, None, 100.855129007012, None, None, 86.7650419209873, None, 104.342196520018, 92.1120461100063, None, None]"
COCCc1cc(N)on1,"[86.088587218983, 86.3446108910144, None, None, None, None, 114.399283262988, None, None, None, 95.5049872730007, None, None, 94.054813973988, None, None, None, 120.762852031901, 87.7960392079882, None]"
CN[C@](C)(C#N)C1CC1,"[84.0127874469805, None, None, None, None, None, None, None, None, 94.0328511590078, None, None, 94.2531068180224, 101.322623212008, None, None, 106.093574139019, None, None, None, None]"
C[C@@H]1C[C@@H]1C(=O)CC#N,"[None, None, None, None, None, 70.7805051640019, None, None, None, 92.7872457940137, None, None, None, 106.445606688022, None, None, 83.9625867270002, None]"
CCc1cc(C=O)nn1C,"[78.4580777789866, 109.276927295972, None, None, 104.320861214036, None, None, None, 96.6646239049621, None, 99.5580679040048, None, None, 86.5152933390471, None, 120.107105127023, 92.8023060100113, 93.1637511940262, None, None]"
CCn1nc(C=O)cc1C,"[84.3114817310111, 97.3166057559925, None, None, 104.244932624978, None, None, None, 111.54662734902, None, 100.80932085002, None, None, 90.4027115940415, None, 92.8029335190098, 120.14287314004, 90.3142328250152, None, None]"
CCc1nc(C)c(C=O)o1,"[None, None, None, None, 113.127322520024, None, 108.270402860017, None, None, None, 101.250459677012, None, None, 84.9647186000383, None, 87.7370533619944, None, None, 89.8768590520137]"
CCCc1cc(N)n(C)n1,"[89.551809390014, None, None, None, None, 110.541357931061, None, 77.4201778930388, None, None, 100.435952995036, None, None, 97.3065656120178, None, 88.5992507280291, None, 118.789336227033, 83.5885913630527, None, 92.5651076080395, None, None]"
CCCCn1cc(N)cn1,"[90.0023608519822, 89.0974928739839, None, 80.9379933469676, None, None, 107.315961671001, None, None, None, 98.8609054049815, None, None, 97.8204954830044, None, 97.9899229130047, None, 90.9624496219838, None, 114.013992737033, 86.3176280040112, None, 115.476716216014]"
CCNCc1ccoc1,"[82.4057368979715, 83.9462714930057, 72.9265859440054, 101.086052318999, None, None, None, None, None, 100.387634802015, None, None, 90.34058820302, None, 94.2957774299147, 82.3197681650102, None, 118.314311914019, 117.590166528028, 117.920236262015]"
CC[C@H](C)n1cc(N)cn1,"[90.9749998020234, None, None, None, None, None, 107.283331203012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCCCn1cncn1,"[97.2507173110161, 87.8481224549994, 91.7185979670009, 85.2809831360245, 101.65896803598, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)C(=O)NC1CC1,"[None, None, None, None, 94.3428406049385, 106.832152231938, None, None, None, 101.54978146997, None, None, None, 102.924653688959, 99.1037513879748, 100.785475507974, None, None, None, None]"
O=C(O)C(=O)NCC1CC1,"[None, 116.19270398499, 91.4952047629942, None, None, None, 93.9594326059791, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1C[C@@H]1[C@@H](O)CO,"[None, None, None, None, None, None, None, None, 107.088803413004, None, 97.3919068360164, None, None, None, 105.646160222008, 94.088071951011, None, 103.963181084012]"
Cc1nc([C@H](C)N)no1,"[None, None, None, None, None, None, None, None, None, 93.1455534330008, None, None, None, 101.733641607005, None, None, 100.835676228025, None]"
Cc1cnc(NN)cc1C,"[104.988530790027, None, None, None, 85.4604507100351, 62.0280096320559, None, None, 102.943478958983, None, 88.6149384530252, None, None, 105.78483971105, 72.3066070520369, 78.2604124440219, None, None, 91.1732926460222, None, None]"
CCc1cc(NN)ncn1,"[81.2963009859904, 98.2321413869995, None, None, 88.7291450910222, 68.9713967170394, None, None, None, None, 100.642403456049, None, None, 87.8776153780319, None, None, 74.7262817560273, 80.4259460030119, None, 105.840688012016]"
CC(C)[C@](C)(O)CN,"[86.0547017329973, None, None, None, None, None, 89.3039433350334, None, None, None, 93.9644526780378, None, None, None, 99.381737875022, None, None, 105.990035154031, 91.9526588240163, None, 98.5113828920079, None]"
CCN(C)[C@H](C)CC(=O)O,"[80.0230852249946, 76.6815997999773, 76.4983671719763, None, None, None, 94.4300643560037, None, 111.736762576004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)CNCC1CC1,"[None, None, None, 87.2080632750459, None, 91.0797938050085, None, None, None, 101.143783147032, None, None, None, 105.087049703028, 92.5462823380157, None, 93.9688452410267, 90.4177718100392, None, 105.607254664034, None, None, None, None]"
CCNC[C@H](C)C(=O)O,"[82.7609069920022, 82.4496625280033, 83.4204189510493, None, None, None, None, 111.073485563002, 100.397674946025, None, None, 90.5972393840141, None, 91.975876657029, 90.9160139560297, None, None, 100.617303096041, None, None, 111.406692842017]"
COCCCNCC1CC1,"[83.2641692100157, None, 85.9279449149963, 81.5360094239915, 83.4505393830089, None, 90.1284901609848, None, None, None, 95.2759464880082, None, None, 93.699643879993, None, 98.7561114019964, None, 90.1837109530237, None, 94.889400944021, 89.6515833210118, None, 105.553288890028, None, None, None, None]"
C[C@H](N)c1ncc[nH]1,"[None, None, None, None, None, None, None, None, 101.39478674704, None, None, None, 99.1734048870486, None, 115.464166036046, 118.918603081027, 95.9881692030292]"
CC[C@H](N)c1ncc[nH]1,"[90.6135546179729, None, None, None, None, None, None, None, None, 99.1589721800137, None, None, 97.2864853239972, None, None, 99.2725513090123, None, 115.569587547993, 118.891620193989, 95.7164578060018]"
NNC[C@@H]1CCCCO1,"[63.6068222760291, 66.0365371240299, None, None, None, None, None, None, None, 77.2708307510235, None, 74.9176720010435, 88.0049997050313, None, None, 98.9468741380141, None, 97.5682368650349, None, 98.8609054050172, None, 94.8686931470377, None]"
OCc1ncon1,"[86.1845960959903, 107.732627647019, None, None, None, None, None, 105.264007241009, None, None, 117.610246816013]"
CO[C@@H]1CCC[C@@H]1CN,"[None, None, None, None, None, None, None, 86.5328635910384, None, 94.4821476030149, None, None, None, 95.5382452500237, None, 95.1240893100349, None, 95.7905038680288, None, None, 90.4271844450154, None, 98.0081206740301, None]"
C[C@@H]1COC(C)(C)CN1,"[None, None, None, None, 86.2266391989912, None, None, None, None, 100.60161537101, None, None, None, 94.3735885460392, None, None, None, None, None, None, None, 92.0185472690283, None, 93.9274296470243]"
CC[C@H](N)c1ncon1,"[None, None, None, None, None, None, None, None, None, 100.395164910032, None, None, 98.4630646990229, None, None, 100.949882866022, None, 117.081256729029]"
COC(OC)C(=O)C(O)O,"[None, 71.3339681018886, None, None, None, None, 80.6060410858783, 78.6770784198973, None, None, None, None, 75.5759289418796, None, None, None, 74.6497256577925, None, None]"
CNCc1nnc(C)n1C,"[84.3485047619889, 73.9450330510022, 103.789361090987, None, None, None, 112.094442705993, None, 85.4416254400113, None, 92.2055449510199, None, None, 94.3221328080265, 79.0454262030018, None, 91.0051202340187, None, None, 94.1495678330341, None, None]"
O=C(NCCO)C1CCC1,"[None, 98.6707701779978, 100.870816732008, 82.5381412970296, None, 90.8840109969678, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
OCCCCn1cccn1,"[97.1239604930151, 89.9170196280194, 93.2854879400042, 86.1864786230212, 103.510119586014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](CO)NCC1CC1,"[89.6164428170292, None, None, 97.2764451800225, None, None, 90.3299205500113, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](CO)NCC1CC1,"[None, None, 98.0018455840102, None, None, 90.7334088369913, None, None, None, 101.140018093006, None, None, None, 92.1986423520016, None, 104.687326470003, 94.9916849110125, 89.6233454160117, None, 105.478615319003, None, None, None, None]"
CCN(CCO)C1CC1,"[82.1321429740202, 75.0281135849786, 77.9943486280159, 80.6964023820068, 96.5428871589841, 87.3661955430033, None, None, None, 98.7297560240273, None, None, 91.3075795720398, None, 91.4588092410147, None, 91.2511037620041, None, 104.964685448016, 97.8437133160171, None, None, None, None]"
OCCNCc1ccn[nH]1,"[96.6351309820009, 81.1469538440107, 85.0469222790091, 72.1854978150216, 103.142399312015, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCNC(C)(C)CO,"[86.4406197680217, 87.0348707910194, 79.7457262469458, 84.6566116809601, 86.920036644024, 83.1279997570385, None, 80.9379933470033, 98.8276474279941, 95.5740132630047, None, None, 95.0883212970182, None, 88.0840658390101, None, 95.9649513699808, None, None, None, None, None, None, 93.3338061330249, None, 107.688074507989]"
CCCc1ncc(N)cn1,"[90.1109199090292, 78.1418132430003, 101.086679827998, None, None, None, 107.434560872022, None, None, None, 100.207539719006, None, None, 97.4835231500348, None, 87.4408691140288, None, 104.372944461012, 92.0800431510157, None, None]"
C#CCNC(=O)C(=O)O,"[None, 113.549008567994, 87.7458384880079, None, None, 87.7345433259651, None, None, None, None, None, None, None]"
Cc1cnc([C@H](C)N)[nH]1,"[111.432420710988, None, None, None, None, None, None, None, None, 87.5952363280314, None, None, 115.498051522031, None, 101.258617294027, None, None, 99.1150465500176, None, None]"
CCC[C@](C)(NC)C(=O)O,"[88.1204613610252, 88.0407677179767, None, None, None, 82.5117859189891, None, None, 109.576876598, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)NC1CC(N)C1,"[91.9997219989688, 100.248955313008, None, 104.083035302995, 100.327393937989, None, None, 89.3880295409995, None, None, 97.954782409022, None, None, 106.101731756034, 93.818870590013, None, None, 91.3025595000168, 99.1752874140082, None, None, None]"
COC(=O)CNC[C@H](C)O,"[None, 101.332663355983, None, 87.5826861480275, 80.0406554770216, 88.8402141840628, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(N)C1CCCC1,"[81.7939156229824, None, None, 75.8733682080204, None, None, None, None, None, None, None, None, None, None, None, 98.5032252750285, None, 93.2465823820311, None, None, None, None, None, None, None, None]"
CC[C@](C)(N)C1CC1,"[89.6547208660039, None, None, None, None, None, None, None, 98.813842230029, None, None, 98.5772713370199, None, 100.730254716042, None, None, 99.5969734620136, None, 105.117797644022, None, None, None, None]"
CCNC(C)(C)C(=O)OC,"[82.7897724060007, 84.2048052009951, 73.9042449660339, 67.715751208035, None, 85.1699140430196, None, 98.7253634610027, None, 100.795515652055, None, None, 90.9078563390146, None, 96.4493883180061, None, None, None, None, None, None, 98.2948922870194, None, None]"
COCc1occc1C,"[87.0292232099624, 69.2475006769843, 106.520907767975, None, None, None, None, 110.668114748991, None, 96.2510954740074, None, None, 82.8569158690095, None, 117.403796355, 118.001812432024, 90.145432904049, None, None]"
COc1ncc(CO)cn1,"[83.1047819239901, 107.521784623016, None, None, None, 101.328898301993, 83.0445410599995, None, None, None, 97.5883171529842, None, None, 104.308938543031, 82.4276997129874, None, 104.583159976016, None]"
C[C@H](CO)n1cncn1,"[None, None, 98.6393947280057, None, None, None, None, None, None, 101.86918355102, None, None, None, 93.8000453200248, None, 105.751581734027, 117.022270883, 118.84079196501]"
CCC1(N)CCOCC1,"[88.7109473299968, 79.6164593929868, None, None, None, None, None, None, None, 99.0441380330183, None, None, 97.0699947190087, None, 99.3842479110156, None, None, None, None, None, None, None, None, None]"
CC[C@]1(CN)CCOC1,"[89.244957489004, None, None, 86.8710909420049, None, None, None, None, None, 99.1432844550176, None, None, 97.1860838840367, None, 90.2935250280319, None, 98.9393440300332, None, 96.7110595710232, None, 92.4258006100345, None, 92.5086317980037, None]"
C[C@]1(CN)CCCOC1,"[None, None, 86.4883104520083, None, None, None, None, None, None, 99.1821900130264, None, None, 91.2667914870001, None, 97.9805102780284, None, 97.026696598011, None, 98.1411525820152, None, 94.3861387260076, None, 95.2596312540137, None]"
CC[C@]1(N)CCOC1,"[None, None, None, None, None, None, None, None, 99.6296039300382, None, None, 97.9792552600316, None, 99.7406730230432, None, 97.8481058790417, None, 91.6746723370404, None, 92.6429187240214, None]"
Cc1ccn(N)c1,"[108.164353839035, None, None, None, 62.487973729036, None, None, 89.7350420180151, None, None, None, 118.159317191018, 82.9648474170224, None, 118.335019710967]"
CCCC[C@@H](N)CCO,"[None, None, 88.52206712101, None, None, None, 89.903841939017, 98.1505652169915, 100.167379143036, None, None, 97.6159275490215, None, 96.423032940037, None, 97.5155261090253, None, None, 100.218834881049, None, 99.2079178820328, None, 91.6389043240237, None, 105.246436989018]"
C=CCCCNC(=O)NN,"[None, 99.3986806180149, None, None, None, 98.2076685360256, None, 80.4491638360247, 75.974397157015, None, None, None, 83.5427832060257, None, None, None, None, None, None, 88.4329608430209, None, None]"
COC=C1CCN(C)CC1,"[59.2061016590109, 98.8201173200131, None, None, None, None, 81.4732585240073, None, None, None, 95.3443449690495, None, None, 106.809561908031, 84.0981286710504, None, 91.4669668580298, None, None, None, None, None, None, None, None]"
CNCc1cnc(C)o1,"[83.0633663300233, 68.2246610070342, 103.405325582994, None, None, None, 112.935932275008, None, None, 91.7593860520049, None, None, 93.4266774650044, 77.1503490230066, None, 117.150910227996, 89.7400620900024, None, None]"
CN1CCOC[C@@H]1CO,"[None, None, None, None, None, None, None, 96.3408292609949, None, 92.9748709850037, None, None, 92.5663626260007, None, 95.796778958013, None, 95.2985368120225, None, None, 95.0174127800189, None, None]"
CC(C)n1cnc(C#N)c1,"[84.2888914070325, None, 87.0599711510274, None, None, None, None, None, None, None, None, None, None, 90.8921686140186, None, None, None, 116.224079435053, 120.442194933033]"
Cc1cc(C2(N)CC2)no1,"[112.228729631975, None, None, 108.76362493402, None, None, None, None, None, None, None, 89.0667449330259, None, None, None, 95.9599312980648, None, None, None, None, None]"
C[C@@H]1NC=N[C@@H]1CO,"[None, None, None, None, None, None, None, None, 99.9690862990372, None, None, None, 91.7719362320089, 109.553031256024, None, 92.4948266000386, None, None]"
CCCc1cc(=O)cc[nH]1,"[88.8533918730295, 78.5597342369796, 103.426033380013, None, None, None, None, None, None, None, 100.386379784018, None, None, 96.255488037032, None, 88.6074083450085, None, 114.355357633027, 114.725587943056, 110.794244058029, 91.9137532660432]"
CCCc1cc(N)ccn1,"[89.1370259409911, 78.6833535099885, 97.7138189529884, None, None, 107.818596380016, None, None, None, None, None, None, None, 97.0310891610356, None, 87.7502310509968, None, 112.211786889017, 97.8600285500116, None, 113.160580497012, 105.507480733037]"
CCc1cc(=O)cc[nH]1,"[80.0607357650066, 102.953519102993, None, None, None, None, None, None, None, 99.524182418019, None, None, 87.6171991430117, None, 114.372927885018, 114.730608015007, 110.803029184007, 91.8359421500256]"
CCCc1cnc(N)cn1,"[89.3604191450335, 76.5153099150048, 100.068232721001, None, None, None, 107.511116970007, None, None, None, 99.6408990920454, None, None, 97.1936139920533, None, 86.0816846200361, None, 105.843198048045, 95.0268254150308, None, 104.37608200604]"
CC(C)c1cncc(=O)[nH]1,"[None, None, 102.300909743035, None, None, None, None, None, None, None, None, None, None, 82.510530901028, None, None, None, 111.32072410902, 106.576128560014, None]"
C=CC[C@H](C)C(=O)NO,"[None, 99.3572650240481, None, None, None, None, 80.3845304090095, 73.2579106959893, 110.142889716033, None, 105.796134873021, 83.9989822490153, None, None, 100.882739403013, None, None, 84.2073152370244, 75.3004524910401]"
C=C[C@H](C)CC(=O)NO,"[None, None, None, None, 90.3299205500113, None, 80.3155044190054, 73.4856964630205, 109.701750889041, None, 106.173267782032, None, 100.144161310023, None, None, 93.1405333610135, None, 84.5976258350377, 75.4203067100229]"
C=CCCCC(=O)NO,"[None, 101.866046005992, 77.6190982460003, None, 91.8616700189963, None, 81.9595779990279, 75.2063261409924, 109.295752566032, None, 105.813705125013, 86.69162336803, None, 98.808822158006, None, 93.9763753490077, None, 86.3182555130096, 76.5529604550168]"
C[C@]1(CO)CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, 102.182310542014, None, None, 94.5304657959999, None, None, 97.1383932000144, None, 93.25097494502, None, 108.663223493988]"
C=C(C)CCC(=O)NO,"[None, 98.580408882012, 96.9670832430189, None, 88.9889338170083, None, 80.6819696749719, 72.8362246479838, 110.501824864019, None, 89.110670563022, None, None, 86.4745052540074, None, 91.3784880890035, None, 84.0033748120042, 74.7325568460114]"
C=CCCC(=O)NO,"[None, 99.8322893369902, None, 89.6722911179952, None, 80.685107219964, 72.8563049360044, 109.665982876024, None, 106.072238833002, 84.7770934090126, None, 92.3053188820177, None, 84.0165525010066, 74.7557746790242]"
NCCN1CC=NC1=O,"[None, None, 96.2730582889876, None, None, None, None, None, None, 97.5017209110245, None, 88.2779661200199, None, 92.9786360390299, None, 72.787278946036, None, 106.642017005026]"
CCC1=NO[C@H](CN)C1,"[77.9667382319786, None, None, None, None, None, 90.6524601760174, None, None, 100.424030323994, None, None, 85.5646172040218, None, None, 91.2241208750009, None, 100.183066867996, None, 85.8055806600198, None]"
CNC[C@@H]1CC(C)=NO1,"[82.1710485319933, 84.8191365120135, None, None, None, 106.801404291016, None, None, None, 89.9119995559964, None, None, 92.6761767010088, 89.003994033006, None, None, 84.3014415870008, None, 87.6736749530118, None, None]"
CC1=NO[C@](C)(CN)C1,"[107.882602297961, None, None, None, None, None, 90.5715115150077, None, None, 88.9531658040273, None, None, 102.788484236017, None, None, 90.9724897659941, None, 100.269663110027, None, 86.2975477160262, None]"
Cc1cnc2[nH]ncc2c1,"[104.440715433019, None, None, None, None, None, None, None, None, None, None, 89.9007043940249, None, None, 106.249823880017, 105.873945989003, 114.780808735023, 111.089173287998]"
C=C[C@](C)(C#N)C(=O)O,"[None, None, None, None, None, None, None, 109.952754488978, 109.030943768023, None, 107.91586027502, 101.232889425021, None, None, None]"
Cc1ncc(NN)cn1,"[None, None, None, None, None, 58.1023133280155, None, None, None, None, None, None, 103.783086001003, 74.3453837929902, None, None, None]"
Cc1cncc(O)c1C,"[103.618051133992, None, None, None, None, 112.926519639996, None, 104.577512394995, None, 90.208811312996, None, None, 106.924396054991, 105.110267536005, 86.9514120940161, 91.3395825309947, None, None]"
C[C@H](O)c1ncco1,"[None, None, None, None, None, None, None, None, 102.351737972014, None, None, None, None, 117.592049054988, 119.938305205985]"
CC(=O)c1coc(CO)n1,"[89.3491239829194, None, 104.617672970965, None, None, None, 108.377079389961, 83.408496280008, None, None, 94.349115694994, None, None, 120.919729281969, 80.2653036989538, None, 105.753464261093]"
NCCN1CCC(=O)C1,"[86.2423269240229, 76.3433724490109, 80.6273763919314, None, None, None, None, None, None, 99.8191116480235, None, 88.5195570850163, None, 90.3594134730082, None, 90.6819530990143, None, 91.780093849024, None, 75.7246485750035, None]"
CC(C)NC(=O)[C@H](C)N,"[82.5626141480392, None, 99.2612561469695, 100.449130684002, None, None, None, None, None, None, None, 91.8917904510273, None, None, None, 109.423764402029, None, 100.594712772027, None, None, 98.9788770970404, None]"
COCCNC(=O)[C@H](C)N,"[86.0427790619917, 87.2557539590325, 80.1115639939853, 101.485775551953, 101.676538288007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)C(=O)N1CCC1,"[None, None, None, None, 93.50699861698, None, None, None, None, 100.895917092016, None, None, None, 100.018032001021, None, 92.97236094901, None, 100.527569309018, None, None, None]"
CC[C@H](C)[C@H](N)C(=O)NC,"[88.9481457319686, None, None, None, None, None, None, 100.106510769976, 100.030582181025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC(=O)[C@H](N)C(C)C,"[83.2346762869832, 100.023679581971, None, None, None, None, None, 87.1233495600101, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@]1(C(N)=O)C[C@@H](O)CN1,"[None, None, 103.235270643995, None, None, None, None, None, None, None, 101.420514616047, None, None, 114.686054876013, None, 97.4791305870102, None, None, 102.875080478013, 91.871710162971, None, 95.8519997500163]"
Cc1nc(C2CC2)no1,"[113.928024003965, None, None, 121.32886514997, None, None, None, None, None, None, 92.9485156069989, None, None, None, None, None, None, None]"
N[C@@H]1C[C@@H]1NC(=O)CO,"[None, None, None, None, 96.7286298229788, None, 87.7558786319826, 93.9864154929823, None, 95.6750422119993, None, None, 109.108127375006, None, None, None, 83.4342241490144, None, 105.324248105]"
CCOCc1cn[nH]c1N,"[86.4042242459709, 85.8306810199921, None, None, None, None, None, None, 111.10046844997, None, 101.006358675987, None, None, 92.6278585080237, None, None, None, 112.544366658998, 90.8124749709701, 84.0410253520162, None]"
CCn1ccc(C2CC2)n1,"[83.9236811689914, 92.5519299189658, None, None, None, 116.311930694974, None, None, None, None, None, 101.593707100002, None, None, 90.6543427030126, None, 117.583891438009, 119.001434268997, 100.02242456401, None, None, None, None]"
CCn1nccc1C#N,"[85.2107021280236, 100.851991461984, None, None, None, None, None, None, None, 101.494560678038, None, None, 90.9944525810457, None, 116.391624338023, 120.106477618025]"
CCNC(C)(C)C(N)=O,"[84.3679575409755, 82.3931867179676, 77.8324513059966, 76.7430956819648, None, 81.1808393299965, 101.836553082995, None, 100.353121806995, None, None, 92.0957308760475, None, 94.4143766309719, None, None, None, None, None, None, 114.286331642987, None]"
C=CCNC(C)(C)C(N)=O,"[None, 93.9042118139759, 68.8025967960019, 79.1270023729742, 76.8347119959831, None, 81.2718281349808, 102.08504664701, None, 109.674768002038, None, 106.712925522025, 78.9469072900008, None, 96.3339266619053, None, None, None, None, None, None, 114.554277986024, None]"
CCCNC(C)(C)C(N)=O,"[89.4313276619972, 82.6159524129758, 82.614697394979, 78.5151810979851, 76.6232414630177, None, 81.2373151399966, 101.880478713027, None, 99.483394333015, None, None, 97.2262444600066, None, 92.5274570679919, None, 93.7667873430018, None, None, None, None, None, None, 114.337787381, None]"
CCc1cnc(C(=O)O)[nH]1,"[77.5958804130589, 111.005714590995, None, None, None, 115.238262796045, None, 115.641123573991, None, None, 100.059447595023, None, None, 85.8859018119954, None, 116.502065922029, 115.272775791029, 101.160098381026]"
CCn1ccc(CC#N)n1,"[84.8618071239771, 97.8223780099996, None, None, None, 100.621695658995, None, None, None, None, 101.353998662036, None, None, 91.2366710550405, None, 118.166219790036, 120.048119281029, 82.8807612110563, None]"
Cc1cnn(C)c1C=O,"[110.434053891976, None, None, None, 95.801799030036, None, 106.870430280984, None, None, 89.1658913550253, None, None, 116.288712861997, 92.6410361970261, None, None, 89.3014332990041]"
C=CC[C@H](C)C(=N)N,"[None, 99.2236056069932, None, None, None, None, 102.592073919014, 109.676650529033, None, 105.84508057504, 83.6933853660378, None, None, 99.6308589480351, None, None, 95.3531300950274, 102.122697187022, None]"
C[C@H](CN)n1cccn1,"[None, None, 87.6981478040213, None, None, None, None, None, None, 101.227241844035, None, None, None, 92.1038884930269, None, 98.3388179170155, None, 117.934041460016, 119.01649448503, 115.250185467015]"
Cn1nccc1C1CC1,"[91.7330306740001, None, None, None, None, 118.385847939981, None, None, None, None, 92.8437216040138, None, None, None, None, None, None, None, None, None]"
CCO/C=C/C(=N)N,"[90.6775605360253, None, None, None, 113.540850951015, None, 98.5848014450009, 101.670890707021, None, None, None, None, None, 113.414094133014, 95.9003179430013, 101.052794342012, None]"
CC/C=C/C(=N)N,"[None, None, None, 107.698742160997, None, 102.204273356994, 100.570239921018, None, None, 81.0917330520075, None, 105.371311280024, 107.445856034029, 95.8306644439988, 101.695363557995, None]"
Cc1cnc(N)c(CN)c1,"[104.331528867009, None, None, None, 106.143774859, None, 95.4510214989942, 75.0814518500223, None, None, 88.8734721610145, None, None, 106.26300156902, 93.1668887390183, None, 78.74547690101, None, 97.7740598170146, None, 106.90870833003]"
Cc1cc(C=O)cnc1C,"[None, None, None, 100.281585780962, None, None, None, None, 100.42779537802, None, 90.651832667019, None, None, 111.885482209021, 90.2521094340294, 106.114281936038, 90.221361493, None, None]"
COc1cc(N)nn1C,"[None, 107.740785263998, None, None, 109.805289873994, None, None, 74.3403637210029, None, 97.7546070379924, None, None, 119.35723187199, None, None, None, None, None]"
CC(=O)C1(N)CC1,"[83.6996604559863, None, 85.7390647059738, None, None, None, None, 94.5605862279952, None, None, 95.175545048012, None, None, None, None, None]"
COCc1cc(N)n(C)n1,"[84.5900957270567, None, None, None, None, 110.857622467083, None, 78.3087306370069, None, None, 96.1324962730215, None, None, None, None, 119.519129194045, None, None, 92.8148561900153, None, None]"
C=CCOC/C=N/O,"[None, None, 71.4475472309942, 70.271595364967, 95.9693439330054, None, 63.7731121610017, 109.729988794005, None, 107.162221965997, 80.5784306900193, None, 79.8091046559998, None, 105.57462419601, 82.1509682440084]"
CCCC1(N)CC1,"[88.6513339750046, None, 89.1627538099975, 95.4384713189902, None, None, None, 100.109020806005, None, None, 96.4807637679983, None, 96.3822448549973, None, 95.4020757970108, None, None, None, None, None]"
CC(C)C1(N)CC1,"[87.1358997400141, None, 87.7784689559969, 95.8181142640305, None, None, None, None, None, None, 95.5325976690379, None, None, None, 95.5784058260293, None, None, None, None, None]"
CCCn1cc(C)c(N)n1,"[91.5228151589601, None, 81.4211752769248, None, None, 110.680664929031, None, 110.373813028021, None, None, 101.013261275005, None, None, 98.2911272329933, None, 91.0057477430172, None, 117.389363648, 89.3227686050216, None, None, 88.6400388130331, None]"
CCn1cc(C)c(N)n1,"[None, 80.2458509199316, None, None, 110.67250731198, None, 110.283451732035, None, None, 101.490795624012, None, None, None, None, 117.323475203024, 89.2920206640279, None, None, 88.5321072650203, None]"
Cc1cnc2cc[nH]c2c1,"[103.836424266047, None, None, None, None, None, None, None, None, None, None, 88.7580105050206, None, None, 105.632355024042, 118.902287847033, 117.157185318016, 95.6160563660412, 111.092310833026]"
C[C@@H]1COCC(C)(C)N1,"[None, None, None, None, None, 82.122730339044, None, None, None, 100.627970749014, None, None, None, 95.7534808370153, None, 96.3452218240194, None, None, None, None, None, None, None, 94.7369162570137]"
CCN(CC#N)CCN,"[85.3318113650032, 81.192134491968, 71.0867295560135, None, None, 82.4565651269859, 75.9812997559976, 86.3577885800168, 99.65093923602, None, None, 94.2681670340201, None, 80.3889229720341, None, 92.7985409560208, None, 88.1832122610094, None, 100.457915810016, None]"
CN1CCC(C)(C=O)CC1,"[84.617706122987, None, None, None, 76.0716610520192, 81.1249910289592, None, None, None, None, 91.9840342740084, None, None, None, None, None, None, 100.082665427964, None, None, 87.4967174150305, None, None, None, None]"
C=C(C)n1cnc(C)c1,"[None, 101.187708777028, None, None, None, None, None, None, None, 111.879834627999, None, 89.5122763230068, None, None, 113.628074702009, 90.4221643729924, None, None, 117.860622907023]"
CCN1CCNCC1(C)C,"[79.4953501560429, 77.4195503840047, None, None, None, None, None, 80.8652023030087, None, None, 99.1313617840477, None, None, 89.4376027520527, None, 90.1523355030316, None, 91.6558470670523, None, 95.7195953510652, 91.9670915310512, None, None, None, None, None, None, None]"
CC1=NNC(=O)[C@@H]1CN,"[None, None, None, None, None, None, None, 88.1386591220506, None, 85.8771166860176, None, None, 99.6427816190406, None, 91.2874992840192, None, 98.3752134390306, None]"
CCCC[C@@H]1C=CCN1,"[None, 86.5184308840035, 88.7831108650286, None, None, None, None, None, None, 100.109648315039, None, None, 97.3184882830234, None, 96.283725942032, None, 97.5701193920301, None, None, 112.871926357027, 113.101594651018, 75.1002771200105, None, 90.5495487000275]"
CCNc1nccn1CC,"[83.9067384259985, 65.7221551148962, 107.457151195965, None, None, None, None, None, 83.8276722919841, None, 100.307313650039, None, None, 91.7857414300097, None, 80.5520753120502, 115.325486547039, 117.413208990047, None, None, 99.9101004530078, None, None]"
CNCCn1cc(C)cn1,"[82.1082976320091, 83.5559608949924, 75.1178473720018, 95.3744654010448, None, None, 109.844195431967, None, None, None, 92.0160372330346, None, None, 92.6008756210205, 90.4359695710289, None, 91.754993489016, None, 117.984869689031, 90.4704825660131, None, None, 115.11276099597]"
CC[C@]1(O)CCCNC1,"[None, None, None, None, None, None, None, None, None, 99.0598257580143, None, None, 97.6830710120303, None, None, 98.9487566650094, None, 98.0777741730326, None, 91.7418158000136, None, 96.2987861580297, 92.5745202430157, None]"
CNC(C)(C)COC,"[83.5421556969203, 82.7088237450267, 81.0534550029971, None, 78.400974459988, 86.9915726699861, 84.0265926449813, 90.3939264680281, None, None, 96.0327223420237, None, None, None, None, None, None, 93.9406073360267, None, 95.3845055450195, None, None]"
CCc1nc(CNC)no1,"[81.6979067460108, 111.923132749033, None, None, 103.363282480064, 75.3977163860086, 84.2418282320086, None, None, None, 100.484271188056, None, None, 88.2227453280523, None, 78.4009744600594, None, 95.7603834360692, 92.5996206030594, None, None]"
CCn1cc(C(N)=O)cn1,"[None, None, None, None, 107.948490743009, 99.4971995310158, None, None, None, None, 101.311955559, None, None, None, None, 117.130829940011, 109.647785114999, None, 113.015625917985]"
CCC1(CN)CC1,"[87.1252320870053, 95.2740639609773, 88.8904149040074, 85.2056820560006, None, None, None, 99.6515667450184, None, None, 95.9611863159903, None, 90.0858195490212, None, 99.2920040879988, None, None, None, None, None]"
CCn1cnnc1CNC,"[86.0258363190345, 89.0090141049933, None, None, None, None, 104.509113914025, 74.8392333760275, 84.4871842509955, None, 100.761002657035, None, None, 92.7062971330397, None, 116.800132697026, 79.3654557930142, None, 94.1891009000413, 92.3925426330471, None, None]"
CCN[C@@H]1COC[C@@H]1O,"[83.8013169139793, 83.8640678139636, None, None, None, None, None, None, None, 100.582790100986, None, None, 91.4933222359989, None, 93.9807679119966, None, 93.6814461190032, None, 93.025699214018, None, None, 103.90356772902]"
CN[C@H](C)c1cnccn1,"[84.960326036978, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1CCC(N)(CO)CC1,"[88.7435777980214, None, None, None, 90.3738461800074, 80.9543085809977, 98.6048817329858, None, None, None, 100.385752274984, None, None, 95.5256950700197, None, None, None, None, 100.166124124968, None, 92.6140533099873, None, 103.796891199004, None, None, None, None]"
CC(C)(O)CNCC1CC1,"[84.074910838002, None, 99.9213956150149, 79.2361889390195, 86.8491281270247, None, 90.9944525809387, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCCC(N)=O,"[84.1495844089918, 85.8683315600041, 83.8383399449929, None, 90.0293437389854, 103.247193315, None, 91.6188240360031, None, None, 94.3315454430027, 92.0499227190204, None, 97.0586995570016, None, 95.3336773160051, None, 114.921370750989, None]"
C[C@H](N)c1ccn[nH]1,"[None, None, None, None, None, None, None, None, 101.420514616011, None, None, None, 99.9126104890014, None, 118.989511597991, 115.174884386991, 107.848089303013]"
Cc1c(O)cccc1CN,"[103.14239931198, None, 112.863141230978, None, None, None, None, 93.0507995739903, 75.8187749250156, None, 89.997968289029, None, None, 87.1804528790086, 111.787590805018, 111.134353936027, 111.572982726989, 78.7310441940464, None, 98.8063121220123, None]"
CCc1n[nH]c(CCN)n1,"[81.2850058240189, 108.755467317005, None, None, None, 113.675765385995, 76.5711582160065, 90.5558237900473, None, None, 101.24355707803, None, None, 88.8050736800445, None, 107.488526645993, 89.7042940770571, None, 92.0568253180387, None, 99.4677066080546, None]"
CC[C@](N)(C#N)C(C)C,"[90.7553716520072, None, None, None, None, None, 88.775580757012, None, 99.8209941750187, None, None, 97.8380657350314, None, 101.008868712016, None, 95.4315687200433, None, None, None, None, None, None]"
CCN(CCO)C(=O)CN,"[82.2174841979831, 90.6493226309896, None, 80.5131697540057, 97.8443408249442, None, None, None, 84.5656228760115, 100.484898697019, None, None, 91.3596628190153, None, 93.2377972560176, None, 90.9028362669916, None, 106.055923599007, 78.0426668210009, None, 101.578646883968, None]"
CC(C)(CO)NC1CC1,"[83.9249361869883, None, 81.1695441679894, 99.6227013309843, 81.6307632829663, 92.7282599479486, None, None, None, None, None, None, None, None, None, 93.5270789050006, None, 104.550529507991, 94.3566458030107, 97.7627646550075, None, None, None, None]"
CNC1(C(N)=O)CCCC1,"[81.8215260190554, 76.3427449399768, 80.5238374069788, 101.946994667002, None, None, None, None, None, None, 92.3147315170296, None, None, 95.7409306569757, 114.300764350022, None, None, None, None, None, None, None, None, None]"
O=C=Nc1ncco1,"[None, None, 115.100210816037, None, None, None, None, None, None, 120.33049833103]"
C[C@H](O)CNC1CC1,"[None, None, None, 82.8092251849873, 92.8368190050312, None, None, None, None, None, None, None, 105.081402122042, 92.9158851390456, None, 90.7603917240302, 98.7109307540391, None, None, None, None]"
CC(C)(O)CNC1CC1,"[84.2449657770007, None, 99.8693123680037, 79.787769350018, 82.5356312609646, 92.2921411930153, None, None, None, None, None, None, None, None, None, 105.617922317007, 92.3548920930352, None, 90.3161153520105, 98.5189130000245, None, None, None, None]"
CCNC(CC)(CC)CO,"[81.8133684020047, 83.248481484984, 84.1226015220243, 81.3264214179856, None, None, None, 81.6721788770044, 97.7037788090137, 100.464190900036, None, None, 89.7639074320136, None, 97.1622385420255, None, None, None, None, None, None, None, None, None, None, 92.1754245189176, None, 105.389509041013]"
CCC[C@](C)(CO)NC,"[88.3099690789747, 88.5308522469878, None, None, None, 99.1144190410192, None, 83.1612577339902, 100.128473585027, None, None, 96.21783749702, None, 98.4072163980212, None, 100.574632484006, None, None, 93.1417883790103, None, 104.536724310026, 97.2996630130353, 91.0860688950284, None, None]"
C1COC2(CN1)COC2,"[None, None, None, None, None, None, None, None, None, None, 90.8532630560098, None, 94.6760478840247, None, 90.7057984410254, None, 93.6946238080056, None, None, None, None]"
CN(CC1CC1)C(=N)N,"[82.216229180022, None, 87.5224452840012, None, None, 93.4329525550242, None, 100.290370907046, None, 88.8665695620319, None, None, 88.7787183020397, None, 104.391142222037, None, None, None, None, 96.075392954023, 100.020542037014, None]"
C[C@](N)(CO)C1CC1,"[None, None, None, 98.6550824530018, None, None, None, None, 101.052166833014, None, None, 100.063840158012, None, 92.1779345550183, None, 103.562830342024, 105.755974297016, None, None, None, None]"
CN1CC[C@@H]1C(=O)O,"[83.8835205930215, None, None, None, None, None, None, None, 94.2054161340358, None, None, None, None, None, None, None, None]"
Cc1cc(CC#N)nn1C,"[111.526547061, None, None, None, None, None, None, None, 93.5226863420117, None, 89.5260815210433, None, None, 119.70487185804, None, None, 92.9748709850394, None, None]"
CCOC(=O)[C@H](O)C1CC1,"[90.7748244309938, None, 102.334795228986, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CNC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.5147863590361, None, 92.3555196020336, 87.6379069400307, None, None, None]"
Cc1cnc(C)c(C)c1N,"[105.238279372003, None, None, None, 98.1016195149723, None, 103.50321698696, None, 107.48162404701, None, 90.1310001969785, None, None, 105.427159581025, None, None, None, 89.1175731620403, None, None, 95.8181142640305, None]"
CC1(CCC(=O)O)NN1,"[None, 95.5878184610055, 84.8530219979993, 95.3851330540179, None, None, None, None, None, 99.0773960100056, None, None, 98.1775481040303, None, 92.3881500700226, None, None, None, None]"
CCOC(=O)/C(CN)=N/O,"[90.0845645309887, 93.1719088109699, None, None, None, 90.8313002409582, 72.4145385999427, None, 63.4850855300155, None, None, None, 95.9285558480013, None, 70.1084430249865, None, 100.100863189097, None, 79.6195969380146]"
C[C@]1(CO)CNC[C@H]1CO,"[None, None, 97.7200940430082, None, None, None, None, None, 93.720351677012, None, 100.293508452039, None, None, 90.1686507370618, None, 103.532082401066, 88.9274379350209, None, 90.1987711690214, 88.7002796770237, None, None, 86.2749573920476, None, 104.674148781]"
Cc1c(N)n[nH]c1C1CC1,"[110.473586959019, None, 110.272156570028, None, None, None, 118.065818350005, None, None, None, None, 89.0937278200291, None, None, 89.0692549690552, None, 88.758010504985, 95.9800115860498, None, None, None, None]"
COCCc1cc(N)n[nH]1,"[85.4899436329963, 87.7841165370183, None, 112.159076133008, None, None, 109.776424460031, None, None, None, 96.075392954023, None, None, 94.8134723549274, None, None, None, 119.071715276998, 89.9408649700305, None, 93.2208545130247]"
COc1cncc(CN)n1,"[75.7001757239583, None, None, None, None, None, 92.9792635479926, 76.4262036370158, None, None, None, None, None, 107.361769827992, None, 73.6852443250161, None, 100.840068791014, None]"
COCC1(C#N)CC(=O)C1,"[86.8811310859796, 88.0564554430084, 79.8655804659999, None, None, None, None, None, None, None, None, None, None, 94.4043364870329, None, None, None, None, None]"
C=COc1ncc[nH]1,"[None, 71.5661464319802, 88.0997535640061, None, None, None, None, None, 113.508220483026, None, 111.606240704012, 116.22533445305, None, 87.599001382022]"
C=COCc1ncc[nH]1,"[None, 100.857011533971, 55.9876079980041, 107.727607574996, None, None, None, None, None, None, None, 109.126325135996, 86.4136368810184, None, 115.836906381996, None, 99.2066628640003]"
CNc1ncc(N)cn1,"[81.9595779989922, 107.063703053031, None, None, None, 105.456024995024, None, None, None, 90.5947293480205, None, None, 95.7252429320153, 104.625203079017, 86.0835671470314, None, None]"
COCC1(CC#N)CC1,"[85.2219972900308, 84.9628360730074, 95.6643745589906, 92.3894050879837, None, None, None, None, None, 95.7421856750438, None, None, 93.7969077750328, None, 90.2941525370303, None, None, None, None, None]"
CC[C@H](O)C(=O)C=O,"[90.2194789660048, None, None, None, None, 74.0975177380453, None, 99.3955430730228, None, None, 96.5504172670364, None, None, 110.100219104034, None]"
CC[C@H](OC)C(=O)C=O,"[91.9978394720092, None, None, 88.3984478480367, None, None, 70.6286479860286, None, 99.6628619070256, None, None, 98.4222766140188, None, None, 97.1904764470256, None, None, 86.5454137710068]"
CN1CC(N)=NC1=O,"[92.0976134030427, None, None, 114.244288540022, None, None, None, None, None, None, None, None, None, 103.431680961034, None]"
CC[C@H](CO)[C@H](O)CO,"[89.0868252210109, None, None, 96.1908546100168, None, None, None, 96.6219532930342, 99.1363818559994, None, None, 96.6978818820565, None, None, 90.3230179510644, None, 103.542122544934, None, 105.398294167027, 91.8842603430463, None, 103.826384122036]"
CC[C@]1(C)COCN1,"[None, None, None, None, None, None, None, None, 99.5875608270017, None, None, 96.839071407021, None, 100.177419287011, None, None, 92.7947759020304, None, 92.0411375930069, None, 91.6326292340039]"
CN1CCC[C@@H]1CC(N)=O,"[None, None, None, None, None, None, 86.8472455999938, 101.429299742024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1cncc1C#N,"[86.2366793430372, 87.9773893089227, None, None, None, None, None, None, None, 101.423024652005, None, None, 92.5544399550308, None, 116.059672077005, 116.119285431997]"
OCC1CCN(O)CC1,"[None, 86.2849975360222, None, None, None, 66.7657025820081, None, None, None, None, 93.7398044559986, None, 95.9323209020275, None, None, None, None, None, None, None, None, None]"
N#CC12CCC(CC1)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.769151986018, None, None, None, None, 95.7459507289987]"
CCC1(CO)CC1,"[87.6837150969507, 96.1212011109787, 93.8194980990114, 93.8847590349893, None, None, None, 99.6647444340208, None, None, 96.332044135017, None, 93.3432187680011, None, 103.405953091992, None, None, None, None]"
C[C@H](CN)c1ncco1,"[None, None, 87.7251306910245, None, None, None, None, None, None, 100.74280489601, None, None, None, 91.4770070020044, None, 98.572878774031, None, 117.032938536009, 119.477713600007]"
Cc1cc(OC=O)c[nH]1,"[110.959906434003, None, None, 109.937066764018, 71.8504080090115, None, None, None, None, 87.0072603950178, None, None, 118.00557748605, 98.2497116390265, 119.706754384999, 89.3045708440318]"
C/C=C/C#CC=O,"[104.928289926001, None, 140.611589210975, None, 111.667109077001, None, 81.9344776390199, None, None, 107.811693780998, None, None]"
Cc1cc(C)c(CC#N)[nH]1,"[110.826247016984, None, None, 108.973212939954, None, 102.743931096916, None, None, None, None, 87.0599711510274, None, None, 117.580126384018, 88.763030577008, None, None, 73.8797721150243, None, 88.3193817140223]"
CC1=N[C@H](CO)C=N1,"[None, None, None, None, None, None, None, None, 92.1735419920293, None, None, None, 93.9519024979981, None, None, 108.777430132021]"
CCCC1=NC(=O)NC1,"[89.8492486560478, 78.9720076500088, 102.061828813997, None, None, None, None, None, None, 99.9966966950388, None, None, 97.0662296650182, None, 87.3561553990287, None, 107.001579662045, 76.2605412610417, None]"
CC[C@@H]1CCC[C@H](C)N1,"[89.4495254229869, None, None, None, None, None, None, None, None, 98.9136161609911, None, None, 97.2011440999986, None, None, 98.6557099620002, None, 97.4295573759927, None, 98.8935358730061, None, None, 100.786730526006, None, None, 94.088071951011]"
CNNc1cc(C)ncn1,"[None, None, None, None, None, 100.27656570901, None, None, None, None, 93.4762506760219, None, None, None, 82.0587244210273, 114.091803853015, 92.3084564269741, None, None, None]"
Cc1cn[nH]c1CO,"[None, None, None, None, None, 106.95514399602, 82.5544565310241, None, 90.2928975190334, None, None, 115.130331248032, 105.137877932042, 82.964219908024, None, None]"
CNCc1nc(C)co1,"[83.3495104339786, 71.8152675049933, 103.246565806038, None, None, 110.867662610987, None, None, None, 92.0003495080386, None, None, 95.4905545660371, 76.5328801670318, None, 90.7258787290104, None, None, 119.485871217022]"
Cc1cc(C#N)[nH]c(=O)c1,"[104.04475725402, None, None, None, None, None, None, None, None, None, 90.4949554170227, None, None, 116.18078131402, 98.1907257930327, 114.677269750035]"
Cc1cnc(CCN)cn1,"[101.060951959027, None, None, None, None, None, 87.2312811080229, None, None, None, 90.6254772890142, None, None, 105.862023317998, 87.3279174940286, None, 90.712701040008, None, 97.9616850080403, None, 105.948619559993]"
C#Cc1ccc(OC)cn1,"[None, 133.161802362986, None, None, None, 102.940968922989, 68.0928841170102, None, None, None, 130.034297506999, 112.616530193994, None, 96.9752408599626, None, None, 106.712925522025]"
COc1cnc(CN)cn1,"[75.4855676460008, None, None, None, None, 94.2029060980065, 76.8635774100173, None, None, None, 97.6090249500389, None, None, 106.880470424994, 75.9103912389983, None, 100.790495580032, None, 107.029817567045]"
COCn1nncc1C=O,"[87.4251813890328, 80.0368904230311, 102.80542697901, None, None, None, None, 104.645283367002, None, None, 96.6658789230659, None, None, None, None, 117.738886161045, 89.2047969130341]"
Cc1cnc(C(=O)O)n1C,"[115.013614574042, None, None, None, 114.922625768986, None, 114.001442556993, None, None, None, 88.4718664009584, None, None, 116.215921818002, 115.407062717011, 94.0654816269967, None, None]"
C#Cc1ccc(=O)[nH]c1,"[None, 142.515451516984, None, None, None, None, None, None, None, 124.40303174102, 110.931041020005, 114.56620065703, 94.9640745150109, 112.755209683001]"
COc1ncnnc1CN,"[79.591986542013, 106.752458588997, None, None, None, None, None, 95.5752682810016, 77.520579333035, None, None, None, None, 108.650673313984, 72.4076360010315, None, 99.6547042900105, None]"
C/C=C(\CO)[C@H](C)O,"[100.116550914022, None, 94.8417102599988, None, None, None, None, 86.0503091700083, None, None, 104.412477528019, 75.7472388990178, None, 103.618051133992, None, 99.8536246430077, None, None, 103.759240658992]"
CCOc1nnccc1C,"[None, 77.424570456099, 106.365913045081, None, None, None, None, None, 106.340185176146, None, 101.436829850112, None, None, None, None, 108.308680909134, 111.28119104212, 90.0205586131146, None, None]"
CCN(CC)CC(=O)CN,"[81.8334486900253, 77.4101377489928, None, None, 71.4167992900005, None, None, 75.5928716850152, 81.6144480490075, 99.2367832960312, None, None, 91.1130517820316, None, None, None, None, None, None, 79.4187940580222, None, 72.6285191690088, None, 98.9217737780062, None]"
COc1cncc(C=O)n1,"[78.7266516310575, 105.987525118002, None, None, None, None, 93.7856126129899, None, None, None, None, None, None, 107.480996538012, 110.297256930036, 91.8993205590083]"
CCn1cnc(C#N)n1,"[86.8478731089922, 101.566096703929, None, None, None, None, None, None, None, 102.032963400034, None, None, 92.2657858150105, None, 117.74892630502]"
CC(C)(C#N)CCN,"[79.4395018550413, None, None, None, 77.7853881310085, 82.8569158690095, 86.5334910999655, None, None, None, None, None, None, 98.5389932880095, None, 89.3553990730105, None, 99.9446134480276, None]"
CCCc1cc(C#N)co1,"[89.9923207080076, 75.147340294963, 111.912465095988, None, None, None, None, None, None, None, 99.8561346790013, None, None, 97.5174086360205, None, 85.2728255190095, None, 119.473948546016, 119.167096645006]"
c1n[nH]c(C2CCC2)n1,"[None, None, None, 111.635106117975, None, None, None, None, None, None, None, None, None, None, None, 99.5643429940246, None, None, None]"
COC(=O)CC1(N)CCC1,"[92.5400072479958, 101.552291505999, None, 95.0625934280475, 80.2841289689776, 89.9716129109172, None, None, None, None, 98.2553592200122, None, None, 94.5016003820014, None, 100.559572268009, None, None, None, 100.242052714026, None, None, None]"
CNCc1ccc(N)nc1,"[83.8176321480095, 71.8158950139917, 96.3025512120202, None, None, None, 107.076880742034, None, None, None, 91.5127750150211, None, None, 93.9136244489164, 80.5018745920343, None, 110.976849177032, 111.898032389025, 96.8647992760274, None, 105.717696248005]"
CCn1cnc(N)c1,"[None, 67.966754808079, None, None, None, 109.22860910313, None, None, 100.772925328112, None, None, None, None, 115.597197944102, 86.567376586094, None, 110.181795274113]"
COc1ncco1,"[59.3830591969922, 113.196348509993, None, None, None, None, None, None, None, None, 117.106984598036, 120.207506566912]"
CCC[C@@H]1C[C@@H]1N,"[88.8533918729939, 85.4133875349756, None, None, None, None, None, 99.2876115250099, None, None, 97.044266850038, None, 96.1174360570238, None, None, 109.21543141402, None, None, 94.54678103003, None]"
C#CC1CCOCC1,"[None, None, None, None, None, None, None, None, 131.476940698031, 85.9084921360454, None, None, None, None, None, None, None, None]"
CC1(CON)COC1,"[92.2344103649827, None, None, 56.2580643770347, None, None, None, None, 99.8109540310084, None, None, 95.2213532050034, None, 82.7132163080156, None, None, None, None, None]"
C=CCOC(C)(C)CO,"[None, 95.1686424489581, 70.3537990439735, 87.6360244129998, 87.2940320080072, None, 83.7329184330094, 97.74142934899, 109.726851249013, None, 107.194852434021, 79.1138246840074, None, None, None, None, None, None, None, 94.4244167750179, None, 103.857132062994]"
Cc1nccc(N)c1O,"[97.3178607739536, None, None, None, None, 107.019777422999, None, 111.923760257995, None, 90.892796123017, None, None, 106.183935435005, 112.728854304996, 87.3417226919938, None, 75.6160895179923]"
CCN(C)CC(=O)NN,"[82.7389441769864, 78.2999455109934, 78.245979736987, None, 83.7097006000323, None, 82.6837233850188, 80.9524260540382, 99.5392426340524, None, None, 91.6859674990119, None, 92.6416637060602, None, None, 86.7681794660151, None, 84.3924303920207, 87.838082310989, None]"
CN1CC2(CNC2)C1,"[81.2523753559942, None, None, None, None, None, None, None, None, 91.8127243170129, None, None, 91.9865443100021, None, 91.664004683996, None, 93.2817228860137, None, None, None, None]"
CN1CCC2(CNC2)C1=O,"[96.6890967559716, None, None, None, None, None, None, None, None, None, None, 92.008507125018, None, None, 91.6376493060269, None, 95.9134956320037, None, None, None, 93.4015771049964, None, None]"
CCc1cccnc1NN,"[77.475398685042, None, None, None, None, None, None, 86.1055299620473, 62.4948763280543, None, 98.7052831730177, None, None, 85.9618304010891, None, 110.208150652082, 113.259726919047, 106.137499769051, 72.7013102130747, 82.2162291800576, None]"
N#CCCCCC1CNC1,"[None, None, 82.9604548540335, 89.5185514130266, 89.516041377033, 89.2217396560626, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#CCCCC1CNC1,"[None, None, 83.212713472003, 91.2799691760382, 90.6537151940142, None, None, None, None, 92.2883761390248, None, 98.6632400700169, None, 97.4289298670299, None, 97.5519216310047, None, None, 94.1878458820088, None, None]"
Cc1cc(N)nc(C#N)c1,"[104.098095518992, None, None, 109.061064200018, None, None, None, None, None, None, 91.5836835320205, None, None, 112.68304614804, 99.2286256790518, None, 114.802771550039]"
C=CCCC[C@@H]1C[C@H]1O,"[None, 98.5854289539993, 74.4156648009555, None, None, None, None, None, None, 108.783077713006, None, 104.361649299005, 81.4707484880136, None, 95.6392741990183, None, 95.3292847530162, None, None, 106.251078898014, None, None, 88.9857962720163]"
CNC(=O)/C=C/CC1CC1,"[97.5481565769786, None, None, 101.055304378006, None, None, 82.0756671639845, None, None, None, 91.7656611420247, None, None, 107.338551995015, 109.019648606015, 108.633103061993, None, None, 104.794630509017, None, None, None, None]"
CCc1cc(O)co1,"[74.6484706400097, 109.865530737984, None, None, 113.83327014499, None, None, None, 101.006358676022, None, None, 83.0639938390217, None, 118.484994362016, 78.5641268000042, 117.007838176036]"
CCc1ccc(O)o1,"[73.2754809480162, 110.889625426003, None, None, None, 118.709642583949, None, None, 100.719587063033, None, None, 82.3329458540126, None, 117.824854894007, 119.890614522035, 64.7859116870128]"
CN[C@H]1CNCC[C@H]1C,"[80.9819189768923, None, None, None, None, None, None, None, None, 90.4271844450154, None, None, 91.4487690970044, None, 89.7093141490087, None, 93.4467577530251, 90.2784648120342, None, 98.8169797750211, None, None, 98.7328935690193, None, None]"
OCCNC1CNC1,"[97.8154754110171, 81.7612851549935, 85.3437340360088, 86.1594957359824, None, None, None, None, 103.883487441035, 92.6542138859929, None, 91.4920672180021, None, 93.0432694660093, 93.3996945780012, None, None, 93.2064218059898, None, None]"
CCCc1ncc(CN)o1,"[90.28411239302, 76.6834823270083, 111.025794878944, None, None, None, 104.677286326028, 73.2930512000432, None, None, 100.337434082035, None, None, 97.8186129560448, None, 86.6891133320363, None, 116.893004029041, 78.5904821780446, None, 100.277193218044, None]"
CCc1ncc(CN)o1,"[78.2786102050116, 110.647406951936, None, None, None, 105.002335988028, 73.1217412430477, None, None, 101.049029288022, None, None, 86.0233262830408, None, 116.980855289033, 78.3639514290459, None, 100.205657192046, None]"
C=CCC1(O)COC1,"[None, 101.038361634977, 76.5347626939914, None, None, None, None, None, 109.430667001012, None, 105.030573893028, 86.082939638033, None, None, None, None, None, None]"
Cc1cc(C[C@H](C)N)no1,"[112.18480400205, None, None, 108.29738574702, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCNC1COC1,"[89.4758808010274, 80.6788321300155, 83.5672560570353, 86.6778181700292, None, None, None, None, 100.191224485011, None, None, 97.256992401036, None, 90.7133285490064, None, 93.6017524760261, 92.9328278820385, None, None, None, None]"
CCOC(=O)CC1COC1,"[90.3255279869867, 94.6170620379596, 101.923776834024, None, 92.9403579899838, 87.4923248520059, None, None, None, None, 101.529073673022, None, None, 96.2115624070359, None, 93.1938716260215, None, 98.9004384719887, None, None, None, None]"
CC(=O)CC1COC1,"[86.1362779030053, None, 83.3463728889865, 85.5570870960052, None, None, None, None, 95.0086276540054, None, None, 90.9687247120393, None, 98.768661582036, None, None, None, None]"
CCc1cncc(N)c1,"[78.9167868580055, 101.718581390972, None, None, None, None, 106.482002210002, None, None, 100.06446766701, None, None, 87.3730981420216, None, 106.646409568015, 105.483007882027, 92.576402770011, None, 111.043365131007]"
CCNC1(CO)CCC1,"[82.898331463012, 82.9886927589622, 88.0909684380283, 83.3068398219793, 98.9926822950055, None, None, None, None, 100.524431764026, None, None, 90.7792169940184, None, 94.6013743129992, 91.9765041659918, None, 105.412726873991, None, None, 98.5778988460183, None, None, None]"
CC(C)(C)[C@@](C)(N)CO,"[83.7799816079975, None, None, None, None, None, None, 97.2538548560082, 100.087057991025, None, None, None, None, None, None, None, None, 100.616675587007, None, None, 99.2104279180265, None, 91.9520313150179, None, 103.929295598026]"
CC(C)COC(CO)CO,"[89.079922622064, None, 84.402470536031, 87.480402181036, 88.1399141400474, 85.3487541080318, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@@H](C[C@@H]1CO1)C(=O)O,"[None, None, None, None, None, None, None, 113.350088214997, None, 102.934066324006, None, None, 96.9545330630149, None, None, 105.538856182993, None, None]"
CNCC1C(C)(C)C1(C)C,"[83.2346762869832, 79.30835247398, 88.1593669189983, None, None, None, None, None, None, None, 91.1224644170078, None, None, 93.6613658310183, 87.3178773500183, None, 103.488156770998, None, None, None, None, None, None, None, None, None, None, None, None]"
COCc1ccc(=O)[nH]c1,"[86.8880336849978, 73.5616250520072, 102.307812342018, None, None, None, None, None, None, None, 96.0942182240468, None, None, 84.2104527820521, None, 109.267514661032, 114.355985142061, 95.9530286990466, 112.073107400046]"
NC1CC(CO)(CO)C1,"[88.2101951480126, None, None, 86.4519149299931, 94.2242414039883, None, None, None, None, 99.5875608270017, None, 90.1768083540055, None, None, 92.1503241590166, None, 103.16498963603, None, None, None, None, None]"
Cc1cc2n(n1)CCNC2,"[108.288600621006, None, None, None, None, None, None, None, None, None, None, 91.260516397016, None, None, None, 92.4007002499909, None, 91.7537384710191, None, 94.7758218150225, 79.3736134099936, None]"
CCc1cc([C@H](C)N)on1,"[81.4469031460025, 107.189204853, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cc(N)c(N)cn1,"[79.5242155700057, 97.830535626979, None, None, 108.557801982004, None, 106.972086739013, None, None, None, 100.137258711041, None, None, 86.9068589550216, None, 112.245672375039, 87.8443574010089, None, 84.2267680159039, None, 105.176155981017]"
Nc1c(O)cncc1O,"[109.438197108993, None, 113.788717005995, None, None, None, None, None, None, 86.3282956569842, None, None, 105.666240509993, None, None]"
C[C@H](N)c1ncnn1C,"[None, None, None, None, None, None, None, None, None, 101.303170432986, None, None, None, 100.365044478001, None, 116.224079435018, 94.067364153992, None, None]"
c1n[nH]c(C2CC2)n1,"[None, None, None, 120.61475990799, None, None, None, None, None, None, 103.234643135032, None, None, None, None, None]"
CC(C)NCCNC1CC1,"[81.6997892730061, None, 80.5200723529526, 82.342985998023, 72.6329117319978, 78.841485777946, 91.3558977649892, None, None, None, None, None, None, None, None, None, None, 91.9802692200179, 88.0250799929806, None, 89.2317798000373, None, 89.4419953150059, 97.9321920850434, None, None, None, None]"
OCCCNC1CC1,"[98.6048817329502, 89.3522615280184, 84.95781600102, 81.775717861957, 93.3614165289908, None, None, None, 105.159213238024, 91.6451794140079, None, 99.4463713020371, None, 91.2379260730373, None, 90.8990712130368, 99.1865825760153, None, None, None, None]"
CCNCCn1ccnc1,"[83.124234703048, 82.4427599289851, 83.124234703048, 75.7579065520266, 83.3902985190183, None, None, None, None, None, 100.491173787039, None, None, 90.8940511410138, None, 92.7288874570183, 90.3895339050391, None, 91.8233919700573, None, 118.570335585979, 115.35748950603, 115.269010737039]"
O=C(O)C(=O)NCCCO,"[None, 114.500312211982, 90.8174950429931, None, None, 105.311697924996, 86.0365039720075, None, None, None, None, None, None, None, None, None, None, None]"
Cc1[nH]nc2c1COCC2,"[110.994419429023, None, None, None, None, None, None, None, None, None, None, 88.587955566022, None, None, 103.529572365037, 85.0299795360162, None, 95.5953485690222, None, 90.0431489370219, None]"
CC(C)n1cccc1CO,"[82.049311786051, None, 77.413902803019, None, None, None, None, 107.20928514102, 82.4515450549986, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNCc1ccncn1,"[83.2145959990339, 84.9873089239813, 74.3648365719768, 91.4493966060028, None, None, None, None, None, None, 100.472348517051, None, None, 90.9128764110019, None, 92.7778331590375, 72.1560048920604, None, 113.826367546007, 105.423394526999, 106.809561908031]"
CCCn1cccc1CO,"[89.6835862799667, 82.1961488919656, 78.8283080889792, None, None, None, None, 106.842819884983, 82.1277504109957, None, 100.222599935004, None, None, 97.2331470590248, None, 91.9319510269972, None, 117.539965808048, 117.563811150024, 117.286452172046, 84.3466222349937, None, 104.170886562987]"
CCn1cccc1CNC,"[83.669540023991, 79.6679151309639, None, None, None, None, 102.530578037026, 70.0726750120055, 83.3513929610095, None, 100.254602893994, None, None, 90.9329566990226, None, 117.532435699996, 117.433289278032, 117.03858611703, 81.3264214180213, None, 94.3754710730345, 91.5830560230221, None, None]"
Cc1cnc(C=O)c(O)c1,"[104.590062574999, None, None, None, 100.523804254992, None, None, 121.647012213023, None, None, 89.3340637670287, None, None, 107.113903773047, 94.5292107780387, 102.272044329037, 113.445469583042]"
CCOC(=O)CC1(N)CC1,"[90.1937510969627, None, 101.551036487967, None, None, 85.6744312789586, 96.6514462159954, None, None, None, 101.470087826957, None, None, 96.1381438540072, None, 92.5174169239815, None, 95.4968296560212, None, None, None, None, None]"
CC(C)(N)c1ncco1,"[67.9956202220418, None, 74.5505792360429, 103.625581242044, None, None, None, None, None, None, None, None, None, None, None, 101.822120376031, None, 117.06054893201, 119.287578373023]"
C=CCC(=O)N(C)OC,"[None, 95.1560922689541, 72.855049917972, None, 74.3541689190037, 75.0055232609643, 59.5926472029981, 54.490999032966, 109.325245488993, None, 106.258609005995, 80.6819696750076, None, 92.7395551099914, None, None, 96.5234343799975, None, None]"
COc1cc(N)cnc1C,"[65.5339024150148, 101.962682391998, None, None, 105.83504043103, None, None, None, 101.377216494978, None, 96.5943428969612, None, None, 111.227852777005, 90.4158892829726, None, 106.569225961031, 89.1112980720204, None, None]"
Cc1cc([C@H](C)N)no1,"[112.196099163986, None, None, None, None, None, None, None, None, 90.2244990379921, None, None, 119.534816919005, None, 101.222849281011, None, None, 100.412735162023, None]"
CCn1cc(C(=O)O)nn1,"[86.8014374431094, 104.4369503791, None, None, 114.672877187082, None, 112.713166580107, None, None, None, 101.266147402151, None, None, 92.4678437131424, None, 121.658934884136, 113.958771945101]"
CCNC(=O)C(C)(C)N,"[82.9089991160207, 99.3164769389727, 98.8634154409752, None, 82.0700195829987, 75.1868733620415, None, 83.0790540550194, 100.995691023013, None, None, 90.7986697730049, None, 109.338423178031, None, None, None, None, None, None, 99.194112684032, None]"
CCc1cncc(CN)c1,"[78.8345831789634, 102.005353003961, None, None, None, None, 94.9038336509846, 75.6311497340256, None, None, 100.120315968012, None, None, 87.1390372850061, None, 105.592194448001, 105.023043785011, 78.0972601040058, None, 99.339067262987, None, 110.057548492034]"
COc1nccnc1CN,"[75.5947542120105, 105.525050984992, None, None, None, None, None, 93.897309215029, 76.473894321038, None, None, None, None, 107.903310095016, 108.714051723038, 72.505527405034, None, 99.0711209200215, None]"
Cc1cnc2cn[nH]c2c1,"[104.323371249994, None, None, None, None, None, None, None, None, None, None, 89.2826080290159, None, None, 106.020155585991, 115.872674395013, 102.691220341013, 111.582395362001]"
CNCCn1ccnn1,"[81.2310400500124, 83.4837973600319, 76.787648820995, None, None, None, None, None, None, 92.315359026028, None, None, 91.3966858500289, 88.9130052280217, None, 92.969223404018, None, 120.003566142035, 117.917098717023]"
Cc1ccc(C=O)nc1C,"[None, None, None, None, 94.9126187770338, None, None, None, 100.490546278005, None, 89.0723925140473, None, None, 110.599716268021, 114.017130282025, 92.3737173630233, 91.3640553820399, None, None]"
CCc1ccnc(CN)c1,"[None, None, None, None, None, None, 91.7280106020484, 77.8801419900546, None, None, 100.304176105047, None, None, 87.2162208920253, None, 112.022906680066, 105.670633073017, 74.8957091860632, None, 100.419010252078, None, 111.225970250045]"
Nc1cn(CCO)cn1,"[110.993791920025, None, None, 70.1598987629993, None, 97.3159782469941, None, None, None, 87.3298000210239, None, 110.836287160995, None, None, 96.5002165470205, None, 105.269654821995, 125.047483483998]"
CCc1cnn(O)c1,"[79.4859375209597, 108.082777668991, None, None, None, 73.534642165004, None, None, None, None, None, 87.9504064220265, None, 115.659321335017, 76.9583312690277, 119.50093143302]"
CC(C)OC1(C)CNC1,"[84.779603445042, None, 83.9036008810065, 88.7843658829898, 87.9554264940138, None, None, None, None, None, None, None, 91.770681214012, None, None, None, 100.638638402023, None, None, None, None, 93.7429420010263, None, None]"
CC1(C)C[C@@H]1C(=O)NN,"[96.7995383400138, None, None, None, None, None, 81.6853565660068, 80.8068439660133, None, None, None, None, None, None, None, 108.701501542998, None, None, 80.2784813880275, 82.9755150699955, None]"
C/C=C/CN[C@H](C)CC,"[101.482010497963, None, 91.4111185569568, 68.2874119069828, None, None, None, 88.7454603250167, 86.9168990989963, None, None, 106.372815643992, 108.646280750995, 76.4312237090031, None, 93.4913108919839, None, 99.5856783000064, None, None, 96.498961528988, None, 99.0403729789921, None, None]"
CCO[C@@H]1CN(C)C[C@H]1N,"[86.7631593939921, 82.1942663650061, None, None, None, 78.4888257199803, None, None, None, None, 101.254852240037, None, None, 93.0231891780244, None, None, 88.9751286190432, None, 90.0538165900663, None, None, 88.649451448045, None, None, 100.270918128024, None]"
CCN[C@@H]1CO[C@H](O)C1,"[79.8266749080268, None, None, None, None, None, None, None, None, 100.471721008017, None, None, 87.746465997042, None, 91.0998740930292, None, 89.6446807220292, None, None, 102.166622817018, 98.0934618980286, None]"
CCN1C[C@@H](N)[C@H](OC)C1,"[80.7522506830085, 78.0633746179843, None, None, None, None, None, 81.1281285739156, None, None, 100.058192577026, None, None, 89.8147356610279, None, 88.7617755590111, None, None, 100.612283024054, None, None, 94.7394262930073, None, None, 89.3070808800255, None]"
C[C@]1(N)CCC[C@@H]1CO,"[None, None, None, None, None, None, None, 97.8462233520108, None, 100.24832780401, None, None, 100.853246480016, None, 95.6712771580445, None, 94.8335526430194, None, 98.7592489470241, None, None, 91.0044927250203, None, 105.518775895044]"
C[C@H](N)c1ccc(O)cn1,"[None, None, None, None, None, None, 112.738894449006, None, None, None, 101.48577555206, None, None, None, None, None, 111.621928429044, 111.089173288034, 87.0411458810393, 104.473973410042]"
N[C@@H](CO)c1ccc[nH]1,"[None, None, 99.331537155006, None, None, None, None, None, None, 99.6785496320217, None, None, 93.9236645930338, None, 107.247563190031, 117.33916292802, 117.549378443024, 117.747671287023, 93.9644526780378]"
N[C@H](CO)c1ccoc1,"[None, None, 98.3557606599728, None, None, None, None, None, None, 100.183066867996, None, None, 91.8346871319931, None, 105.267772295, 118.046993080016, 117.86187792502, 117.94659164002]"
C[C@](O)(CN)CCCO,"[None, None, None, 90.4246744090218, None, 91.0860688949927, 88.1298739960014, 98.461182171992, 100.548904615036, None, None, 106.217820921027, 90.7346638550238, None, 98.2810870890186, None, 96.9771233870292, None, 95.9454985910299, None, 92.6598614670143, None, 104.956527831037]"
CCc1c(C)[nH]ccc1=O,"[77.289656020976, 104.820358377988, None, 103.976986282013, None, None, None, None, None, None, 100.129101094026, None, None, 89.4765083100258, None, 90.2878774470104, None, None, 90.2232440199953, 110.972456614043, 114.833519491033]"
CCc1cc(O)cnc1C,"[78.1600110039544, None, None, None, 112.431415038998, None, None, None, 99.3829928930188, None, 99.7513406760162, None, None, 86.2598971760142, None, 111.045247658002, 86.4801528349932, 104.43193030697, 90.0513065539657, None, None]"
N[C@@H]1CN[C@H](CO)C1,"[None, None, None, None, None, None, None, None, 97.8317906450472, None, None, 86.9570596750376, None, 92.9667133680243, None, 92.7100621870302, None, None, 95.487417021045, None]"
CCc1cc(C)c[nH]c1=O,"[75.3832836789737, 106.060943670959, None, None, 106.219703447951, None, None, None, None, None, None, None, None, 83.1179596129568, None, 109.418116820972, 88.7347926719723, None, None, 112.07498992697, None]"
O=CCCc1ncco1,"[None, 84.1514669360227, 70.4805558620101, 110.385108190028, None, None, None, None, None, 88.0376301730203, 88.1361490860212, None, 86.3245306030294, None, 117.474704872035, None]"
Cc1cnc(CCC=O)o1,"[None, None, None, None, 109.986012466037, 69.8649695330305, 84.3190118390634, None, None, None, 87.7521135779564, None, None, None, 85.5916000910607, None, 88.1072836720584, None, 88.0420227360449]"
O=CCCc1cocn1,"[None, 85.5934826179846, 73.4580860669832, 110.163597512981, None, None, None, None, None, None, 89.8454836020216, None, 89.3070808800255, None, 120.422742154011, 116.980855288997]"
CC[C@@H]1C[C@H](C)C(=O)N1,"[89.881251614967, None, None, None, None, None, None, None, None, 99.5229274000222, None, None, 97.4835231499991, None, None, 97.3354310260163, None, None, 100.753472549019, None, None, 108.415984948006]"
CCc1cc(C#N)on1,"[82.1440656450258, 109.398036532987, None, None, None, None, None, None, None, 100.534471908037, None, None, None, None, 120.830623004015]"
CNCc1cnc(N)nc1,"[84.0065123569963, None, None, None, None, None, 113.063944111042, None, None, None, 91.6370217970285, None, None, 93.9813954210307, 80.5181898260287, None, 104.829143504037, 105.795507364059, None, None]"
COc1[nH]ncc1C=O,"[58.3922224860326, 106.699747832951, None, None, None, None, 105.501205643017, None, None, 97.0022237470371, None, None, 96.8221286640281, 116.122422977024, 85.5200640650273]"
C=CCn1cc(N)cn1,"[None, None, 65.9919839849997, None, None, 107.524294659045, None, None, None, 109.849215504025, None, 107.244425645039, None, None, 114.476466870042, 86.7964173710151, None, 115.710149564031]"
Cc1ncc(C(=O)O)o1,"[114.451366509999, None, None, None, 114.746295740039, None, None, None, None, 90.2470893620421, None, None, 117.789086881026, None]"
COc1ncc(O)cc1C,"[69.0749357020277, 104.609515354021, None, None, None, 111.82712387199, None, None, 106.33140004999, None, None, None, None, 105.874573498037, 82.4233071499985, 111.420498040018, 89.0272118660187, None, None]"
COC(=O)Cc1cocn1,"[94.1075247300333, None, None, 84.1125613780139, 105.991290171992, None, None, None, None, None, 98.4385918480133, None, None, 83.2993097139984, None, 120.244529598033, 117.181658169132]"
CNCc1ocnc1C,"[83.7216232710022, 68.0797064280435, 103.524552293014, None, None, None, None, 110.981241740021, None, 91.5974887300213, None, None, 93.9305671920163, 77.0154345880262, None, 116.387859284032, 90.6919932430246, None, None]"
C=CCNC(=O)NC1CC1,"[None, None, 77.8506490669864, 96.2887460139837, None, 90.2539919609533, 99.7764410359885, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCNC(C)(C)C(C)=O,"[None, 116.336403545984, 70.1962942849787, 71.7807545099734, None, None, 74.3660915899736, 82.822402873954, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)N[C@H](C)CCO,"[92.1760520279873, None, 101.147548200951, None, None, None, 91.9413636620092, 100.15733899899, 97.4722279879919, None, None, 108.380216934989, None, 100.735902296992, None, None, 103.183814906018, None, 97.3831217100029, None, 107.353612211013]"
C[C@H](O)C1CCC(=O)CC1,"[None, None, None, None, None, None, None, None, None, None, 99.8699398770022, None, None, None, 104.645283367002, 95.355640131021, None, None, None, None, None, None, None, None]"
CN1C(=O)OC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 93.8690713099932, None, None, 95.941106028041, None, None, 92.8261513520225, None, None]"
C[C@@H]1OC[C@@H]1CC(=O)O,"[None, None, None, None, None, None, None, 112.404432151995, None, 99.2970241600218, None, None, None, 93.3739667090305, None, None, 92.0166647420331, None, 112.98362295903]"
COC(=O)CC1(C)COC1,"[93.0551921370506, 101.054049360009, None, None, 85.9091196450438, 90.9448793700281, None, None, None, None, 98.3331703360298, None, None, 92.9234152470623, None, 99.9439859390292, None, None, None, None, None, None]"
CC[C@H](NC)C(N)=O,"[89.7199818019461, None, None, 82.6611330610044, None, 102.769658965993, None, 98.894790891003, None, None, 96.3841273819926, None, None, 93.4178923389909, 92.6711566289858, None, None, 114.813439203012, None]"
CC[C@H](N)C(=O)N(C)C,"[90.119705035007, None, None, None, None, 91.7600135610033, 90.5206832859934, None, 100.493683822997, None, None, 97.3059381030194, None, None, 100.244562750019, None, 91.337072495001, None, None, None, None, None]"
CCNC(=O)[C@H](N)CC,"[83.0853291450392, 99.7940112879798, 99.780206089979, None, None, None, None, 89.7532397790405, 101.201513975029, None, None, 90.9875499820274, None, 109.194723617037, None, 98.342582971006, None, 96.3740872380179, None, 99.4463713020371, None, None]"
C[C@H](N)C(=O)NCCCO,"[None, None, None, None, 103.831404193952, 105.415864418947, 88.3620523259859, 93.2999206470034, 101.268029928968, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](N)C(=O)NC(C)C,"[89.5932249840165, None, None, None, None, 100.093333080973, 99.1916026480026, 82.5506914770336, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)COCC(=O)O,"[84.9101253169978, None, 81.5265967889796, 80.4918344479526, 79.361690738988, 89.8906642499789, None, 110.83565965196, 94.9665845510045, None, None, 84.4363560220168, None, 86.7104486380181, None, None]"
CC1(CC=O)COC1,"[90.6179471809975, 82.3737339390523, None, None, None, None, None, None, 99.896922764041, None, None, 89.2562526510468, None, 88.2880062640302, None, None, None, None]"
CCC1(CC=O)COC1,"[88.6808268980372, 88.5716403319918, 82.2965503319975, 83.0037529750312, None, None, None, None, None, 99.2487059670368, None, None, 96.9903010759959, None, 88.6387837950363, None, 88.1712895900395, None, None, None, None]"
COC(=O)C[C@H](N)C(C)C,"[None, None, None, 92.9886761830402, None, None, None, 87.0662462410116, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCCOC1CNC1,"[87.6818325699912, 85.5985026900076, 85.6455658649958, 82.5299836800502, 84.822901566004, 88.4511586040106, None, None, None, None, 101.374706459055, None, None, 93.8508735490392, None, 94.7381712750462, None, 94.9276789930314, None, 96.6206982749303, None, None, 93.4417376810734, None, None]"
COCC(=O)OC1CNC1,"[86.0973723449965, 79.4187940579509, 88.4982217789988, None, 98.2108060810177, None, None, None, None, None, 97.5588242298803, None, None, 85.2201147629999, None, 98.7749366720202, None, None, 93.167516247981, None, None]"
CC[C@H](C)NC(=O)CNC,"[90.0243236670338, None, None, None, 99.2857289980147, None, 81.2605329730093, 81.6339008280297, 81.8516464510507, 99.6045035700303, None, None, 97.553804158, None, None, 100.578397538033, None, None, None, None, None, 92.1779345550183, None, None, None]"
C=CCCCOC1CNC1,"[None, 99.0315878530143, 75.4096390570141, 86.1005098900243, 84.8913000470096, 90.7221136750199, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCN1CC(O)C1,"[86.5347461180337, 81.0986356510257, 81.6577461700052, 81.2216274150005, None, None, 99.6195637859922, None, None, 98.0068656560332, None, 90.3318030770422, None, 97.4389700110402, None, 90.7961597370113, None, None, None, 96.6916067920367, None, None, None]"
C=CCOC1CNC1,"[None, 95.6731596850041, 70.0613798499983, 89.1307508509713, None, None, None, None, 109.67163045701, None, 107.19924499701, 79.7250184499981, None, 96.5071191460031, None, None, 93.0037363990022, None, None]"
C=C(C)COC1CNC1,"[None, 101.065972031014, 94.166510576027, 72.786651437002, 89.460820584994, None, None, None, None, 110.331142416021, None, 88.5979957099966, None, None, 81.6847290570084, None, 97.0599545749984, None, None, 93.4963309640069, None, None]"
COCCCOC1CNC1,"[85.5715198030044, 85.5621071679925, 86.902466391997, 86.8836411220089, 84.9647186000026, 90.6844631350079, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.0307192860054, None, None]"
C=CCNC(=O)C(C)(C)N,"[None, 92.2218601850144, 85.5024938130003, 99.9345733039817, None, 82.1082976319734, 75.1774607269583, None, 83.2045558549879, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)O[C@@H]1CCCNC1,"[85.2470976500388, None, 83.9123860070199, None, None, None, None, None, None, None, None, None, None, 92.2482155630192, None, None, None, None, 98.8207448290116, None, 98.4950676580134, None, 90.9844124370353, None, 94.5919616780586, 91.8547674200494, None]"
CCCCCOC1CNC1,"[89.3924221039884, 87.1936305679753, 88.672041771988, 85.606660306987, 84.8768673399747, 89.0065040689996, None, None, None, None, 100.138513729037, None, None, 96.8114610110194, None, 96.9758683689967, None, 98.2007659370431, None, 93.6193227280174, None, 96.3947950350013, None, None, 92.8418390770185, None, None]"
CCCCOC1CNC1,"[88.8891598860106, 88.3940552849765, 85.6938840580165, 84.8172539849826, 90.4221643729924, None, None, None, None, 100.257740439022, None, None, 96.7405524940201, None, 98.2541042020154, None, 93.5641019360142, None, 96.3778522920084, None, None, 92.8725870180122, None, None]"
CNCC(=O)NCC(C)C,"[81.9915809579828, 81.5918577249932, 81.9526754000097, None, 98.9920547860071, 100.398302455024, 80.3569200130079, 88.4354708790503, None, 92.7301424749795, None, None, 92.2676683420414, 84.9452658210161, None, 107.800398618919, 91.9451287160353, None, 95.5652281370269, None, None, None, None, None, None]"
COCCOCC1CNC1,"[83.8395949630254, 85.4755109260328, 82.6793308220298, 86.8679533970128, 86.172045916022, 87.7037953850071, None, None, None, None, 95.4767493680363, None, None, 94.8166099000265, None, 94.9929399290093, None, 93.7285092940628, None, 99.270668782017, None, None, 94.1934934629946, None, None]"
CN(CCO)C(=O)CCN,"[91.2260034020318, 93.7379219290033, 80.8915576810135, 98.0790291909937, 92.2325278380231, None, 86.861678306993, 78.9155318400087, 87.0982492000378, 91.1657625380055, None, None, 93.3331786240265, None, 90.7961597370469, None, 106.833407250006, 93.096607731053, None, 91.065361098045, None, 97.8763437840061, None]"
NCCC(=O)NCCCO,"[87.2124558380348, 78.4160346760214, 91.7775838129946, None, 100.978748279985, None, 88.2861237370349, 92.2557456710001, 100.315471267019, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCNC(=O)CNC,"[None, 92.366187254971, 85.6380357569791, 100.255857911991, None, 81.9369876749779, 81.7838754790078, 82.0988849969972, 109.409959203993, None, 107.499194299002, 77.7540126810163, None, 108.547134328996, 84.2004126380061, None, 92.4057203220139, 92.743947673016, None, None]"
CCCCNC(=O)CCN,"[88.9745011100448, 88.4762589639829, 82.4383673660318, None, 98.1260923660176, None, 87.8374548019906, 78.4304673830206, 86.2034213660141, 100.417127725047, None, None, 96.8208736459243, None, None, None, 91.8535124020169, None, 107.268898496013, 92.8443491130122, None, 87.9334636790336, None, 96.0339773600205, None]"
C=CCNC(=O)CCN,"[None, 93.0093839800592, None, 98.9983298759912, None, 87.7533685959889, 78.5013759000199, 86.8390879830144, 109.457022379017, None, 107.351102175019, 78.1976615440377, None, 107.57261285203, 92.9503981340298, None, 88.0131573220464, None, 96.5397496140277, None]"
CC(C)(CO)NC(=O)CN,"[83.0476786050273, None, 83.7743340270118, 100.533844399002, 102.732008426017, None, None, 84.5160496650296, 86.53223608204, None, None, None, None, None, None, 92.3931701420099, None, 107.225600375051, 108.889754243022, 85.7271420350395, None, 98.8219998470441, None]"
COCC[C@@H]1CCNC1,"[85.8909218840184, 85.2295273980118, None, None, None, None, None, None, None, 95.2533561640296, None, None, 93.5176662700244, None, 98.2120610990502, None, None, 95.8074466110217, None, 88.7793458110381, None, 90.1661407010324, 88.7617755590468, None]"
CCC(=O)OC1CNC1,"[86.7085661110229, 93.9525300069966, None, 100.066350194006, 98.2647718550241, None, None, None, None, 100.580280065028, None, None, 91.7819763760192, None, 98.649434872016, None, None, 93.0112665070188, None, None]"
C[C@H](O)CCNC(=O)CN,"[None, None, None, 88.1593669189269, 104.87997173298, None, None, 87.2181034189849, 86.5648665499933, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CCOC1CNC1,"[86.8710909420406, None, 86.3715937780176, 85.3405964910524, 83.9186610970041, 89.3246511320168, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNCC1CCNCC1,"[82.5575940760162, 82.639797754987, 83.4367341850081, 80.3462523600348, None, None, None, None, None, None, 100.311706213028, None, None, 90.2044187500428, None, 92.5080042890053, 90.4359695710289, None, 95.6643745590263, None, None, None, None, 94.6885980640287, None, None, None, None]"
C[C@H](O)Nc1ccco1,"[None, None, None, 108.170628929019, None, None, None, None, None, 100.486153715016, None, None, None, 104.153316311031, None, 116.097322617017, 117.929648897027, 119.91445986401]"
CO[C@@H]1CCn2ccnc21,"[None, None, None, None, None, None, None, None, None, None, None, 95.8865127450005, None, None, None, 98.6073917690152, None, 93.5408841030014, None, 119.24239772503, 116.41672469803]"
CN1CCC2(CCN2)CC1,"[78.8044627469681, None, None, None, None, None, None, None, None, None, None, 88.7617755590111, None, None, None, None, None, None, 97.5299588160245, None, 90.221361493, None, 90.5884542580006, None, None, None, None]"
Cn1ccc(CCN)n1,"[93.7824750679622, None, None, None, 107.058682980973, 72.3185297230067, 86.9030939009955, None, None, 93.022561669026, None, None, 117.556908551005, None, 88.8082112250009, None, 91.1983930059945, None, 97.9742351880086, None]"
CCn1nc(CO)cc1N,"[83.8534001610262, None, None, None, 104.598847700905, 86.2624072120079, None, None, 111.003832064, None, 100.091450553907, None, None, 90.581551659018, None, 82.2124641259958, None, 104.052914870999, 119.331504003019, 84.5455425879909, None]"
CCOCC(=O)CC#N,"[89.9898106720139, 88.3909177400201, 78.5057684630445, 83.094114271017, None, 75.6512300220462, None, None, 101.795764998027, None, None, 95.4629441700355, None, 81.4544332540192, None, 90.3117227890216, None]"
COCc1nnc(CN)o1,"[86.8077125329509, 73.3677247709974, 109.247434373011, None, None, None, 107.346709611994, 77.8964572240134, None, None, 97.6341253100112, None, None, 84.115698923006, None, 78.9688701050167, None, 103.565340378018, None]"
CCN1CCNC(C)(C)C1,"[81.4632183800326, 79.635284662975, None, None, None, None, 81.785758006003, None, None, None, 99.3898954920014, None, None, 90.6844631350436, None, 92.0223123230188, None, 90.3167428610089, None, 94.7984121390011, None, None, None, None, None, None, 92.4483909340131, None]"
CCN1CCN(CN)CC1,"[81.638293390983, 82.173558567987, None, None, None, 79.0372685859867, 82.3166306200182, None, None, None, 99.4350761399943, None, None, 90.7898846470271, None, 92.0656104440165, None, 91.8905354330305, None, 90.7923946830208, None, 100.023679581971, None, None, None, None, None]"
CC(C)C[C@H](O)CCN,"[87.6523396469943, None, 87.2526164140404, None, None, None, 85.9273174060335, 89.3974421760471, None, None, None, 95.781091233017, None, None, None, None, None, None, 106.108634355017, 99.7551057300424, None, 91.1770577000483, None, 99.4005631450458, None]"
NCC[C@H](O)C1CC1,"[89.1144356170125, 85.190621840003, None, None, None, None, None, None, 99.4325661040007, None, 91.1174443450205, None, 99.6076411150223, None, None, 106.106124319023, 105.424649545032, None, None, None, None]"
CCC(=O)[C@@H]1CCCN1,"[84.4181582610271, 83.2597766469912, None, None, None, None, None, None, None, 100.427167869022, None, None, 89.3422213840081, None, None, 95.7327730399963, None, 96.8798594920251, None, 90.9530369870076, None, 92.1547167220055]"
C[C@@H]1CNCCN1C1CC1,"[None, None, None, None, None, None, 89.1778140259952, None, None, None, None, 100.536354435032, None, None, None, 91.3615453460106, None, 95.3085769559972, 91.6709072830143, None, 92.7452026910128, None, 98.1135421860136, None, None, None, None]"
C[C@H](N)C(C)(C)C#N,"[None, None, None, 80.0544606749511, None, None, None, 100.517529165008, None, None, None, 98.9776220790078, None, None, None, None, None, None, None]"
C=CC[C@](C)(N)CC,"[None, 99.8925302010165, None, None, None, None, 89.5436517729989, 109.48400526602, None, 104.820358378024, 84.5963708170409, None, 99.6233288400184, None, None, 99.4200159240323, None, 96.9796334230228, None, 99.5229274000222, None, None]"
CCNC(=O)/C=C/C(C)=O,"[82.1861087480623, None, None, None, 98.2760670170313, None, 94.8530054220416, 75.8696031540299, None, 101.050284306018, None, None, None, None, 108.269775351018, 110.499942337059, 107.752080426041, 94.0843068970562, None, None]"
CCNC(=O)/C=C/[C@H](C)O,"[82.632267647006, 98.1788031219915, 98.7197158799813, None, 100.261505493012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCCC#CCON,"[89.1909917149976, None, None, None, None, None, None, 43.5886576669904, 56.5737014040225, 100.093333081009, None, None, 97.0637196289176, None, 97.6523230710366, None, 98.6814378310066, None, 88.0413952270108, None, 83.8389674539913, None, 82.7100787630236, None]"
CCc1cc(CC#N)on1,"[81.7468524479943, 108.352606538952, None, None, 101.256734766961, None, None, None, None, None, 100.518156674006, None, None, 88.6783168619722, None, 121.695957915042, 82.541278841986, None]"
CCCn1nc(N)nc1C,"[91.3458576209789, None, 79.8630704299706, None, None, 114.057290857995, None, None, 111.347079486989, None, 101.040244161972, None, None, 98.7774467080139, None, 91.3207572610066, None, 94.8705756740329, None, 90.9022087580289, None, None]"
O=c1[nH]nc(C2CC2)o1,"[None, None, None, None, 122.663576792918, None, None, None, None, None, 92.5826778599951, 97.7953951229964, None, None, None, None]"
COc1ncc(C)cc1C,"[73.5126793500237, 105.124700242933, None, None, None, 104.703641703962, None, None, 106.190838033988, None, 97.2576199099987, None, None, 106.852860028993, 89.5593394980307, None, None, 110.611011429993, 89.5455342999228, None, None]"
Cc1c(CO)cc[nH]c1=O,"[106.591188776011, None, 96.5479072310071, 83.1317648109933, None, None, None, None, None, None, 85.2470976500388, None, None, None, None, 102.359895588993, 115.399532608995, 111.612515794032, 97.0191664899944]"
Cc1c[nH]c(=O)cc1CO,"[107.141514168977, None, None, None, None, None, None, 97.4477551369824, 83.7078180730014, None, 89.1301233420086, None, None, 111.623183447041, 94.8793608000107, 114.069213529001, 81.1193434480091, None, 103.664486800017]"
COc1cc(C)cnc1N,"[56.9615019660422, 102.537480636009, None, None, 104.301408435014, None, None, None, 107.934685545044, None, 96.7662803629908, None, None, 110.424013748037, 88.2240003460134, None, None, 107.097588539053, 94.9075987050465, None]"
COc1[nH]ccc(=O)c1C,"[55.2113793650021, 101.773802183011, None, None, None, None, None, None, 103.545260089961, None, 96.8685643300179, None, None, None, 111.537842223007, 115.105858397023, 89.153968683984, None, None]"
Cc1c(N)ccnc1N,"[104.391142222002, None, 106.536595493007, None, None, None, None, 105.478615319003, None, 88.1599944279967, None, None, 95.5796608439905, None, 113.690198092994, 105.877083533995, 95.0073726360086, None]"
COc1ncc(C)cc1O,"[65.4761715869822, 104.948997722984, None, None, None, 104.644655857968, None, None, 115.946720457004, None, 97.6127900039938, None, None, 108.120428209003, 89.8254033140366, None, None, 113.156815443021, 87.0643637140163]"
COc1cnc(C)c(O)c1,"[66.5868625169959, 102.145915019999, None, None, None, 99.7845986530036, None, None, None, None, 96.9752408600339, None, None, 107.444601016033, 89.8875267050225, None, None, 87.3837657949946, 113.724711088014]"
COc1cc(C)c(C)cn1,"[75.8733682080204, 104.726232028012, None, None, 103.569732941007, None, 105.272164857989, None, None, None, None, None, None, 113.543360987008, 91.4299438270162, None, None, 89.5574569709998, None, None, 106.378463225013]"
Cc1cc[nH]c(=O)c1C=O,"[104.303918471008, None, None, None, None, None, None, 101.705403702005, None, None, 90.0418939190251, None, None, 115.073227929034, 111.20588996206, 99.4388411940205, None]"
Cc1c[nH]c(=O)cc1C=O,"[105.91598909204, None, None, None, None, None, None, 92.2770809770176, None, None, 89.6860963160317, None, None, 111.838419034033, 94.807824774013, 112.689948746987, None]"
Cc1cc(C=O)cc(=O)[nH]1,"[106.411721202037, None, None, 96.0553126660023, None, None, None, None, None, None, 88.7059272580451, None, None, 117.917726226022, 91.2329060010143, 115.408317735044, None]"
Cc1c(C=O)cc[nH]c1=O,"[110.237643575043, None, 94.0378712309951, None, None, None, None, None, None, None, 83.6105541780329, None, None, None, 116.700986275026, 112.208021835027, 97.1559634520414]"
Cc1cc[nH]c(=O)c1CO,"[101.676538288042, None, None, None, None, None, None, 104.526056657018, None, None, 90.5006029980441, None, None, 114.580633363993, 112.073107400011, 97.3486087150544, None, None, 104.804670652992]"
COc1c(C)ccnc1C,"[62.2463827639683, None, None, 100.188714448982, None, None, None, None, 95.2564937090216, None, 95.1378945080001, None, None, 90.4428721700472, None, None, 111.922505240034, 106.017645550033, 90.6129271090458, None, None]"
COc1nccc(C)c1O,"[66.7581724740271, 105.132857860019, None, None, None, None, 106.284336875037, None, 116.454375238007, None, None, None, None, 107.909585185036, 112.903929316053, 90.49997548901, None, None, 85.7340446340221]"
COc1c(C)cc[nH]c1=O,"[None, 102.01413813001, None, None, None, None, None, None, None, None, 96.7738104710431, None, None, 87.8060793520342, None, None, 114.660327007006, 112.374939229033, 89.1439285400451]"
COc1ccnc(N)c1C,"[73.4336132160093, 102.609016662007, None, None, None, None, 106.958281541012, None, 106.679667545038, None, 96.9972036749785, None, None, 112.629080373998, 105.774799566968, 96.2586255820241, None, 88.7335376540111, None, None]"
Cc1cc(C=O)cc(N)n1,"[100.384497257023, None, None, 96.6181882389723, None, None, None, None, None, None, 91.1513298310063, None, None, 113.575991454997, 90.2703071950191, 113.223331396996, 97.4188897229839, None]"
Cc1cnc(N)c(CO)c1,"[104.471463374013, None, None, None, 106.193975579016, None, 99.2261156429868, 82.6065397779996, None, None, 89.0203092670005, None, None, 106.342695211997, 91.3734680170162, None, 80.7390729940061, None, 101.279325091011, 108.567842126015]"
COc1cncc(O)c1C,"[67.4101543249861, 101.214064155033, None, None, None, None, 112.276420316033, None, 106.472589575026, None, 96.2937660860067, None, None, 105.060066816025, 104.926407399041, 87.2777167740127, 90.0312262660164, None, None]"
COc1cc[nH]c(=O)c1C,"[65.3989879799987, 100.660601217003, None, None, None, None, None, None, 104.542999399975, None, 96.5046091100451, None, None, 113.747301411993, 111.774413116016, 98.6550824530018, 88.4862991080289, None, None]"
Cc1[nH]c(=O)ccc1CO,"[103.90733278301, None, None, None, None, None, None, 100.669386343017, 81.7581476100014, None, 86.8409705100096, None, None, 96.2793333790431, 114.465799217034, 108.023791823033, 82.8487582520301, None, 102.592701427976]"
Cc1cnc(N)cc1C=O,"[104.356001717983, None, None, None, 108.026301859026, None, None, 95.5445203399722, None, None, 88.3783675600161, None, None, 106.008860423984, 95.2671613619947, None, 112.008473973031, 89.1163181440077]"
Cc1c(C=O)ccnc1N,"[102.790994272047, None, 93.9500199710386, None, None, None, None, None, 106.780068984927, None, 88.200155004038, None, None, 87.4226713530391, 112.781565061041, 106.758106170018, 95.8664324570512, None]"
COc1cc(N)ncc1C,"[73.9883311720356, 103.638758931011, None, None, 106.482002210037, None, None, None, 107.273918568036, None, 97.1904764470256, None, None, 111.963293325038, 95.4805144220268, None, 106.126204607008, 89.2355448540278, None, None]"
Cc1cnc(CO)c(O)c1,"[104.683561416012, None, None, None, 96.993438620988, 87.0938566370132, None, 113.382718682986, None, None, 89.9816530549988, None, None, None, 83.2214985980165, None, 102.009118058023, 87.107661835014, 111.540979768035]"
Cc1c(CO)ccnc1N,"[104.740664735011, None, 97.4257923220022, 85.6047777799918, None, None, None, None, 107.267643478016, None, 89.1232207429903, None, None, 83.6858552580212, None, 103.435446014989, 113.008723319003, 106.092946630021, 97.0944675700183, None]"
Cc1[nH]c(=O)ccc1C=O,"[104.440087924021, None, None, None, None, None, None, 102.920888635004, None, None, 88.8935524490351, None, None, 99.5524203230547, 114.667857115023, 108.587922414071, None]"
Cc1c[nH]c(=O)c(CO)c1,"[106.561695853015, None, None, None, None, None, 104.308938543031, 81.1927620010021, None, None, 88.8841398140232, None, None, 112.174763858039, 93.2221095310215, 71.255529477051, None, 102.348600427058, 108.012496661026]"
COc1cc(=O)c(C)c[nH]1,"[64.4809423130337, 106.213428358002, None, None, None, None, 108.791235330021, None, None, None, 98.6632400700169, None, None, 114.747550758, 89.5882049120291, None, None, 111.843439105984, 88.6952596050007]"
COc1c(C)cncc1O,"[60.5044177800146, 101.377844004047, None, 100.990043441956, None, None, None, None, 109.250571918039, None, 95.9988368560379, None, None, 89.8812516150383, None, None, 106.517770223054, 107.376202535027, 83.6984054380251]"
COC(=O)[C@H](C)NC1CC1,"[None, 100.23201256998, None, None, None, None, 95.1429145799874, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cnc(C2CNC2)o1,"[None, None, None, None, 112.666730914046, None, None, None, None, None, None, 87.4157687540565, None, None, 116.955127420062, 87.9071083010645, None, None, 93.1775563920627, None, None]"
COC(COCCN)OC,"[None, 88.6193310159784, 82.9635923989899, 85.0977505079521, 89.9182746459805, 80.3224070180237, 88.5898380930529, None, None, None, None, None, 92.8035610280438, 93.9035843049061, None, 94.5888241330309, None, 91.2372985641459, None, 101.364038806047, None, None, None, None]"
CCN(C)[C@@H]1CCNC1,"[81.4406280560183, 77.1139535009915, 76.9991193540318, None, None, None, None, None, None, 99.6038760610318, None, None, 90.8896585780249, None, 90.7773344670231, None, None, None, 97.3850042370338, None, 88.9650884750329, None, 92.8901572700392, 89.0786676040315, None]"
C=CCOC(=O)C1(N)CC1,"[None, 98.9606793360149, 79.1627703859909, 100.885249439007, None, 97.0599545750341, 100.20816722804, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(CC#N)NO,"[86.0666244039672, None, 78.8559184849809, None, None, 71.3584409530052, 65.1586520329991, None, None, None, None, None, None, 93.7354118930097, None, 81.2542578830252, 72.2043230850097]"
COC1CCC(CN)CC1,"[84.5248347910075, 86.07791956601, None, None, None, 80.6399265720067, 86.9150165720367, None, None, None, 94.4689699140124, None, None, 93.2139519140421, None, None, None, None, 96.8327963170369, 90.6235947620189, None, 98.0702440650516, None, None, None, None, None]"
C=CCCC1(CO)CC1,"[None, 98.8069396310464, 72.8688551159728, 96.6708989950176, 93.8107129730336, 93.8163605540193, None, None, None, 109.555541292018, None, 104.973470574029, 83.491954977047, None, 95.4842794760173, None, 93.3388262050479, None, 103.545260090033, None, None, None, None]"
COC(=O)N[C@@H](C)CN,"[91.6784373909953, 99.331537155006, None, 103.93557068801, None, None, None, 88.2804761560135, 97.8907764910053, None, None, 107.411970548008, None, 101.083542283041, None, None, 90.9066013210178, None, 97.6956211920343, None]"
CC1=C(CO)[C@H](C)CO1,"[109.142012861027, None, None, 79.2763495150251, None, None, None, None, None, 88.035747646025, None, None, 81.1714266950203, None, 104.421262654033, None, 100.232012570015, None, None, 92.7376725830318, None]"
CCOCC1(N)CC1,"[87.3072096969739, 85.7704401559302, None, 87.4697345279916, 97.8192404650076, None, None, None, 101.104877589023, None, None, 93.5427666300323, None, 95.1171867110167, None, 96.9482579730307, None, None, None, None, None]"
COc1cc(N)ncc1N,"[57.6561544290361, 103.742925424997, None, None, 105.05818428903, None, None, None, 106.736770864036, None, 97.1572184700382, None, None, 111.857244304021, 89.1627538100332, None, 106.293122001051, 88.3099690790461, None]"
OC[C@]1(O)CCOC1,"[97.2337745679876, None, None, None, None, None, None, None, None, 93.8094579550011, None, None, 97.0310891609999, None, 91.7593860520049, None, 92.6761767010088, None]"
CCOC(=O)C1(NC)CC1,"[90.1272351430237, None, 99.647801691028, None, 95.5576980290102, None, 79.4043613509873, None, None, None, 101.47950046204, None, None, 96.1506940340112, None, 95.9266733210417, 93.6042625120198, None, None, None, None, None, None]"
N[C@H]1CCC[C@@H](N)C1O,"[None, None, None, None, None, None, None, None, None, 101.080404738014, None, None, 98.4919301130213, None, 96.6583488150136, None, 98.4385918480133, None, None, 101.028321491002, None, None, None]"
CCN1C=CCC1=O,"[82.8751136299636, 81.1369136999647, None, None, None, None, None, None, 100.68632908601, None, None, 92.5117693430315, None, 115.059422730997, 116.512106066004, 73.5716651960175, None]"
O=C(O)c1cnnnc1,"[None, 113.537085897024, 105.351858501037, None, None, None, None, None, None, None, 109.013373516031, None]"
CC(=O)N(C)[C@H](C)O,"[86.5792992569926, None, 93.2453273639986, 92.10263347503, None, None, None, None, None, None, 93.0545646280165, None, None, None, 101.428044724028, None, None, 106.877332880038]"
COC1CC(N)C1,"[None, 88.5848180209942, None, None, 88.7373027080016, None, None, 95.0694960270301, None, None, 95.0230603610046, None, None, 91.8735926900019, 98.757993928956, None, None, None]"
NNCc1cncnc1,"[64.8825480730185, 52.7923321700101, 92.9893036920029, None, None, None, None, None, None, 77.160389167017, None, 74.5681494880342, 76.0691510160255, None, 105.466692648033, 107.326629324045, None]"
NNCc1ncccn1,"[None, 54.7727505740037, 89.4049722839924, None, None, None, None, None, None, 75.6562500940336, None, 76.7983164740037, 71.0584916510134, None, 105.351858501002, 114.024660390006, None]"
C#CCC[C@H](O)C(=O)O,"[None, 123.571582315979, 79.8630704300063, None, None, None, None, 110.42024869401, 128.917331487002, 86.9595697110312, None, 98.9544042460308, None, None, 105.602234592011, None]"
Cc1ccncc1C(=N)N,"[102.777189074117, None, None, None, None, None, 108.331898742075, None, 97.3498637331225, None, 90.6298698521101, None, None, 112.176646385142, 106.317594852131, 104.445735505113, 96.4192678861179, 103.218327901145, None]"
CNC(=O)c1ccn(C)c1,"[None, 95.586563442973, None, 108.16623636603, None, None, None, 83.5722761289869, None, None, 92.1114186010435, None, None, None, 115.352469434042, None, None, None, None, None]"
C=C(C)c1cnoc1C,"[None, None, 120.039961664014, None, None, None, None, None, None, 109.220451486008, None, 88.6525889930015, None, None, 114.582515891024, 88.5986232190307, None, None]"
CNNC(=O)c1ccc[nH]1,"[67.6197423310277, 77.6812216370218, 80.9794089410057, None, 113.795619605014, None, None, None, None, None, 95.8181142640662, None, None, 81.6514710800211, 76.0484432190421, 116.963285037042, 117.935923987047, 118.171867371022, 96.894919707987]"
CC1=NN(C)[C@H](N)C1,"[None, None, None, None, None, None, None, None, 83.4649720900081, None, None, 91.1117967639991, None, None, None, 101.109897661011, None, 80.8369643980086, None]"
C[C@@H]1C[C@H](CN)CCN1,"[None, None, None, None, 86.8252827850136, None, None, None, None, 100.79928070601, None, None, None, 99.0303328350174, None, None, 90.6148096360054, None, 98.641277255001, None, 98.9123611429943, None, 90.4993479800116, None, 94.7124434060041]"
C#CCNC(=O)C1(N)CC1,"[None, 115.124683666975, 86.0703894579933, 99.5009645850063, None, 93.6914862629422, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(O)[C@H](O)CN,"[85.9756355990185, None, 100.40143999998, None, None, None, 90.3907889230003, None, None, None, None, None, None, 106.152559985013, None, 106.031450747998, 90.6097895640181, None, 99.3522449519894, None]"
C=CCNC(=O)[C@H](C)N,"[None, 92.1685219199707, 85.761027520954, 100.934195140955, None, None, None, None, 109.411841731024, None, 107.508606934014, 77.5758001250026, None, 110.036840695015, None, 100.814340922008, None, None, 99.2229780979948, None]"
CC(C)CNC(=O)[C@H](C)N,"[88.9914438530377, None, 80.7340529220188, 101.096092462938, 100.245190259018, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC[C@](C)(N)C1,"[None, None, None, None, None, None, None, None, None, 93.1543385590143, None, None, 92.3253991700383, None, 97.9717251520149, None, 99.1024963700136, None, 101.069109576006, None, None, 100.475486062007, None, 91.7844864120129, None]"
CCc1ocnc1C=O,"[75.0130533690167, 115.337409217973, None, None, None, None, 106.131852187994, None, None, 101.367176350967, None, None, 81.9777757600176, None, 117.581381402015, 91.6464344320047]"
CCCc1ocnc1C=O,"[90.8570281100003, 73.6726941450121, 115.970565799016, None, None, None, None, 106.35336286497, None, None, 99.7469481130273, None, None, 97.6755409040493, None, 82.934099475993, None, 117.578871366057, 91.8114692990518]"
Cc1ccc(C(C)(C)N)o1,"[112.000943864872, None, None, None, 102.165995307984, 68.6469745639667, None, 72.6918975779915, None, None, 86.2078139290031, None, None, 117.984242179997, 117.586401474002, None, None, None, None, None, None, 101.236654479012, None]"
CCn1cc(CC#N)cn1,"[86.0446615890226, 101.220339244981, None, None, 102.478494789979, None, None, None, None, None, 101.333918374016, None, None, 92.343596931028, None, 119.213532310996, 82.1346530100139, None, 115.462283509015]"
C[C@H](O)C1(CO)CCC1,"[None, None, None, 87.7853715550151, 96.732394877005, None, None, None, None, 100.101490698024, None, None, None, 103.621816188018, 90.9975901260377, None, 103.298649053013, None, None, 97.8556359870227, None, None, None]"
Cc1noc(CC#N)n1,"[114.179027604009, None, None, None, None, None, None, None, None, 93.6632483580492, None, None, None, None]"
CCc1noc(CC#N)n1,"[82.5312386980114, 112.216806961005, None, None, None, 99.9364558309412, None, None, None, None, 101.559194104982, None, None, 89.0516847170283, None, 85.4190351159257, None]"
CCCc1cnncc1C,"[89.1357709231013, 77.3028337100854, 102.353620499081, None, None, None, None, None, 103.501334460072, None, 100.3255114111, None, None, 96.6100306220999, None, 87.6730474441204, None, 107.263250915134, 107.330394378107, 90.2703071951261, None, None]"
NCC(=O)OCC1CC1,"[84.2462207950332, 86.9106240090478, None, None, None, None, None, None, None, 101.382864076035, None, 79.9302138930864, None, 95.3543851130598, None, 105.892143750064, None, None, None, None]"
CC[C@]1(C)CNCCO1,"[None, None, None, None, None, None, None, None, None, 98.9167537060188, None, None, 98.4781249150205, None, 100.871444241006, None, None, 91.3703304720241, None, 93.6927412810104, 91.57991847803, None, 94.4783825490243, None]"
CC(C)c1nncn1C,"[77.3931950059999, None, None, None, None, None, None, None, None, None, None, None, 88.096616019014, None, None, None, 116.928144533023, 94.2054161340358, None, None]"
Nc1cnc(CO)nc1,"[108.064579908037, None, None, None, 100.414617689018, 87.0047503590242, None, None, None, 92.829916406013, None, 104.992295844018, 79.2976848210426, None, 106.709160467999, None]"
Cc1ocnc1C#N,"[117.910196117969, None, None, None, None, None, None, None, 87.8688302520184, None, None, None]"
CN(C)c1cc(=O)cc[nH]1,"[71.9570845389919, None, 98.0583213940103, None, None, None, None, None, None, None, 89.7413171079279, None, None, None, None, None, 113.886608410034, 115.019889664062, 110.643641898053, 87.7621537220737]"
Cc1coc(CO)n1,"[111.604985686016, None, None, None, 108.061442363045, 83.6042790880131, None, None, 90.9091113570114, None, None, 119.982858345016, 80.2891490410363, None, None]"
O=C(O)c1coc(CO)n1,"[None, 112.014121553981, 112.026044225023, None, None, None, 108.436692744953, 82.6366602099592, None, None, None, None, None, None, None]"
N#Cc1coc(C#N)n1,"[None, None, None, None, None, None, None, None, None, 121.799496899995]"
CCOc1nc(CO)co1,"[91.2642814509351, None, 113.64062488187, None, None, 106.770028840952, 84.1031487429664, None, None, None, 101.675283269974, None, None, 96.8215011550297, None, 81.328931454122, None, 103.652564129118, 120.469177819965]"
Cc1ccnc(CCO)n1,"[100.026817126998, None, None, None, None, None, 81.0616126200122, None, None, None, 92.0016045260354, None, None, 113.840800253042, 105.093952302046, None, None, 93.0407594300157, None, 105.714558703013]"
CC(C)n1cccc1CN,"[83.0583462579647, None, 78.1656585850115, None, None, None, None, 102.610271680003, 74.102537809997, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCc1nc(N)no1,"[86.0760370390504, None, None, None, None, 116.899279119025, None, None, None, 97.1948690100501, None, None, None, None, 99.1112814960628, None]"
Cc1cc(O)ccc1CN,"[101.598099663026, None, None, 112.774662462023, None, None, None, 94.2644019800296, 74.3673466080418, None, 89.6497007940522, None, None, 111.565452619044, 87.2432037790285, 111.959528271012, 110.566458291034, 78.8753712640388, None, 98.90043847206, None]"
Cc1ccc(O)cc1CN,"[101.992802823957, None, None, None, 112.664220877981, None, None, 93.5477867020197, 75.0801968319898, None, 88.6318811960181, None, None, 110.634229263005, 111.90995506003, 87.0649912230147, 111.481366413007, 78.0596095639938, None, 99.1181840949026, None]"
Cc1cc(O)cc(CN)c1,"[102.554423379002, None, None, 112.759602246025, None, None, 93.8910341250091, 75.8551704470307, None, None, 89.8988218670653, None, None, 112.042986968015, 88.476886473017, None, 78.7147289600163, None, 99.1570896530184, None, 111.298133785041]"
NCc1cncc(O)c1,"[76.658381967036, 96.0584502110301, None, None, None, None, 113.783696934008, None, None, 100.37131956802, None, 79.0222083700247, None, 106.672137437021, 105.730246428045, 88.9261829170241, 112.455260381045]"
CN(C)c1ccncc1O,"[68.9613565729934, None, 97.6077699320064, None, None, None, None, None, 110.357497794026, None, 91.0615960440545, None, None, None, None, None, 111.51274186307, 106.596836356997, 107.258858352038, 80.5953734330479]"
CC1(C)CC(CN)C1,"[88.4505310949409, None, None, None, 81.8202710010229, None, None, None, None, None, None, None, None, None, None, None, 96.737414949028, 90.3399606940216, None, 98.6644950880493, None, None, None]"
Cc1cnc(CCO)o1,"[114.645894300007, None, None, None, 114.84857970703, 78.3463811770189, 99.7218477530194, None, None, 87.8299246940453, None, None, 117.578243857023, 91.3659379090352, None, 93.8264006980296, None, 106.626329279994]"
CCn1ccc(C(=O)O)c1,"[84.4953418679749, 85.2627853749635, None, None, None, 117.382461048982, None, 110.981241739985, None, None, 100.936077668021, None, None, 91.077911278049, None, 118.007460013009, 118.653794282983, 112.551896767015, 119.355976854029]"
Cc1ccncc1C1CC1,"[None, None, None, None, None, None, 111.466306196973, None, None, None, None, 90.7679218320112, None, None, 111.876697083007, 106.009487933018, 104.512878968015, 95.9053380150243, None, None, None, None]"
CO[C@H](C)C(=O)N(C)OC,"[87.9152659179725, None, None, None, None, 72.6736998170018, 76.0522082730326, 59.9566024230066, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCn1ccc(C#N)n1,"[91.2956569010343, 84.7614056839096, 102.108264480022, None, None, None, None, None, None, None, None, None, None, 98.1329949650001, None, 92.6548413950269, None, 118.757960777041, 121.200853314044]"
CNC(=O)c1ccn(C)n1,"[None, None, None, 108.627455481078, None, None, None, 98.2835971250836, None, None, 91.5811734960981, None, None, None, None, 118.227715672095, 93.5590818640982, None, None]"
CCn1nccc1C1CC1,"[83.8339473819683, 91.8930454689885, None, None, None, None, 118.17437740698, None, None, None, None, 100.773552837004, None, None, 90.4761301469989, None, 115.002946921033, 118.383337904023, 96.5786551720008, None, None, None, None]"
Cc1[nH]ccc(=O)c1C=O,"[107.336041959057, None, None, None, None, None, None, 103.282333819019, None, None, 91.8616700190677, None, None, 96.4556634080616, 111.387867572064, 115.131586266065, None]"
Cc1cnc(C2(N)CC2)o1,"[114.070468547033, None, None, None, 113.314320202016, 89.9810255460361, None, None, None, None, None, 86.9771399630582, None, None, 116.999053050058, 96.5127667270601, None, None, None, None, None]"
NC1(C(=O)O)CC(O)C1,"[None, 89.2888831190001, None, 111.326371690006, None, None, 99.453273900984, None, None, 97.7382918039979, None, None, None, None, 96.3383192250012, None, None, None]"
CNc1ccc(N)c(C)n1,"[73.2146125750272, 101.014516293037, None, None, None, None, None, 99.4564114460475, None, None, None, None, None, 87.4207888260795, 111.584905398031, 110.769771207055, 84.6704168790679, None, 89.5794197860513, None, None]"
COCC[C@](C)(O)C(N)=O,"[85.3757369949637, 90.0626017159728, 91.9156357930028, None, None, None, None, 105.082029631005, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C(=O)CO)C1CC1,"[84.8875349930191, 93.0545646280165, None, 85.1868567860125, 94.2374190930263, None, None, None, None, 92.9974613090537, None, None, 82.5299836800145, None, 107.574495379026, 98.9142436700609, None, None, None, None]"
CNC1(C(=O)OC)CCC1,"[82.6667806420615, 78.1537359140415, 86.709193620057, None, 99.1257142030263, None, None, None, None, None, 92.868194455059, None, None, 96.268038217036, 98.2898722150678, None, None, None, None, 98.9217737780418, None, None, None]"
C[C@H](NN)C1CCCC1,"[None, None, 66.1915318470309, None, None, None, None, None, None, 98.7536013660384, None, None, None, 77.1729393470209, 78.8904314800364, None, 91.6633771750333, None, None, None, None, None, None, None, None]"
Cc1nc([C@H](C)O)n[nH]1,"[None, None, None, None, None, None, None, None, None, 92.1358914520174, None, None, None, 102.116422097002, None, None, None, 103.38461778601]"
NNCCn1cccn1,"[65.8790323649995, 67.289672597005, 75.3845386970062, 97.9422322290181, None, None, None, None, None, 78.7241415950282, None, 78.0294891320342, 89.7306494550262, None, 91.2260034020318, None, 118.096566291034, 119.116268416028, 115.462911018013]"
CCCn1cc(CN)nn1,"[90.7265062380088, 84.123229030987, 95.7271254590105, None, None, 102.529323018994, 78.1142028470343, None, None, None, 100.88399442101, None, None, 97.5901996800151, None, 92.5707551890252, None, 119.740012362022, 83.0445410599995, None, 99.3183594660036, None]"
CNC[C@H](C)COC,"[82.8926838819906, 83.0734064739623, None, None, None, 85.4930811779884, 83.6814626949966, 91.2442011629858, None, None, 93.3419637500043, 90.6229672530205, None, None, 99.5273199630111, None, None, 93.892289143006, None, 95.2652788349995, None, None]"
CNCCn1cnnc1,"[82.5412788420217, 83.5195653729773, 76.7518808079783, 90.6223397440221, None, None, None, None, None, 92.4427433530274, None, None, 92.769048033024, 87.8117269330199, None, 92.0825531870094, None, 117.237506470027, None]"
C=CCN[C@H](C)COC,"[None, 91.8823778159797, 71.5266133650086, None, None, None, 86.4757602720043, 84.8944375920017, 109.567463963023, None, 106.850349992999, 76.5962585760145, None, 95.0720060630237, None, 99.8580172059966, None, None, 94.3729610370052, None, 95.5470303760015, None, None]"
NCCN(CCO)C1CC1,"[84.9998591040209, 73.7605454050043, 75.168048091982, 76.4920920819921, 80.8206491639071, 96.5428871589841, 86.1739284429816, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)[C@H](O)C(C)(C)C,"[None, None, None, None, None, 83.2422063949998, None, None, 99.0855536270207, None, None, None, 99.8799800210125, None, None, 104.692974051024, 98.1900982840343, None, None, None, None, None, None, None, None]"
CO[C@@H]1COCC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 95.2182156600113, None, None, None, 95.7440682020391, None, 95.9837766400403, None, 100.533844399038, None, None, None]"
C#CCOCCNC,"[None, 118.120411632974, 72.3624553530029, 87.2607740310198, 80.2809914239855, 83.8872856469763, 84.278223753988, 131.742377005003, 81.7851304970046, None, 96.0459000309904, None, 90.2182239480079, None, 94.6515750330151, 91.4751244750092, None, None]"
COC(=O)COC1CCC1,"[None, 100.643030965012, None, 87.7621537220381, 78.0552170010049, 90.0186760860481, None, None, None, None, 98.3306603000005, None, None, 85.4278202420105, None, 95.8212518089155, None, None, 99.2449409130107, None, None, None]"
COC[C@](C)(O)C(=O)OC,"[84.7319127611624, 86.8880336851405, None, None, None, None, None, 100.437835522102, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(N)CNC1CC1,"[81.9595779990279, None, 88.27169103, 74.5819546859993, 81.2580229369443, 91.7869964479708, None, None, None, None, None, None, None, None, None, 98.9744845340158, None, 90.7308988010333, None, 90.0450314640172, 97.8631660950037, None, None, None, None]"
CCN(CCN)CCCO,"[83.3451178710254, 76.5680206709787, 77.7251472669822, 74.7068289770051, 85.6041502709934, 78.4831781389588, 84.6246087220052, 87.8656927069907, 98.0583213939747, 99.4978270400142, None, None, 91.8604150009995, None, 92.1798170820135, None, 87.6724199350149, None, 100.53258938097, None, 94.3873937440044, None, 98.3061874489909, None, 91.7562485070128, None, 106.484512245995]"
COCC[C@](C)(O)CN,"[86.6320100129665, 84.8674547049985, 85.6386632659776, None, None, None, None, 88.8050736800088, 93.5189212880212, None, None, 92.5538124460323, None, 96.5792826809992, None, 99.9828914970023, None, None, 107.899545041025, 93.3087057730169, None, 99.6572143260042, None]"
NC[C@H](CO)CC1CC1,"[89.5825573310434, None, None, 98.3388179170155, None, 95.6411567260135, None, None, None, 99.3152219210472, None, 90.9706072390345, None, None, 91.3113446260303, None, 104.74317477104, 94.2085536790279, None, 103.886624986027, None, None, None, None]"
Cc1cc(N)nn1CCO,"[110.76412362607, None, None, 110.346830141053, None, None, 82.7276490150505, None, 98.8276474280298, None, 89.8423460570652, None, None, 119.409942628035, 90.5627263890656, None, None, None, 92.9271803010884, None, 106.048393491062]"
CCc1cc(N)nn1C,"[None, 108.092190304003, None, None, 109.925771602046, None, None, 78.5308688229811, None, 99.7205927350225, None, None, None, None, None, 89.8505036740446, None, 91.2046680960143, None, None]"
COC(=O)CN(C)CCN,"[None, 102.191095668027, None, 86.5196859020004, 74.1119504450089, 80.9963516840343, 82.6617605700029, 75.4246992730474, 87.1591175729911, 98.3049324310297, None, None, 82.239447012999, None, 93.3036857010296, None, None, 93.1016278030404, None, 88.3840151409305, None, 100.737157315024, None]"
CCCCNC[C@H](C)OC,"[89.120710706961, 87.5575857879838, 80.4466537999953, 83.6789526590029, 83.8075920039992, None, None, None, 84.1376617379862, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC[C@H](N)CCOC,"[None, 124.335260768978, None, None, None, 85.7465948139904, 83.8132395850206, 83.146825026991, 131.675861051028, 88.3601697990264, None, None, 100.807438323025, None, 98.0156507820111, None, 91.6401593420206, None, 95.155464760027, None, None]"
COC[C@](C)(N)C(N)=O,"[None, 87.4622044200106, None, None, None, None, 103.121064005998, None, 95.518164962003, None, None, 94.3509982220249, None, 101.440594903996, None, None, 103.36642002502, None, 117.698725585004, None]"
CCOC(=O)[C@H](N)C1CC1,"[90.2452068350112, None, 100.411480144026, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C[C@](C)(N)C#N,"[77.277733350006, None, 79.1954008540155, None, None, None, None, None, 91.3784880890035, None, None, None, None, None, 93.7027814250207, None, 101.789489908007, None, None, 101.411101980999, None]"
CC[C@H](N)c1ncn[nH]1,"[None, None, None, None, None, None, None, None, None, 99.0692383929906, None, None, 97.3875142729918, None, None, 98.9173812150173, None, 116.358366360999, 108.204514415005]"
CCN1CC[C@H](N)C1=O,"[None, None, None, None, None, None, None, None, None, 100.562082304002, None, None, 90.8733433439947, None, 91.582428513988, None, 97.6799334670026, None, None, 99.6352515109883, None]"
CCNc1ccncn1,"[None, 86.6765631519967, 106.201505686997, None, None, None, None, None, None, None, None, None, None, None, 98.4718498250364, 113.672627841003, 105.457280013021, 106.114281936038]"
CNCC(=O)NC1CCC1,"[81.9639705619811, 81.7694427719729, 81.3741121020079, None, 98.6550824530018, 101.78823489001, None, None, None, None, 92.7634004520026, None, None, 92.2858661030311, 84.7946636610396, None, 107.602733284026, 92.8543892569868, None, None, 99.5800307190207, None, None, None]"
CCn1cc(CN)nn1,"[85.2521177220261, 94.8824983450028, None, None, 102.542500707996, 78.1173403920264, None, None, None, 101.02518394601, None, None, 91.562348226003, None, 119.777035393, 82.9817901600153, None, 99.3660501500259, None]"
CC[C@H](C)C(=N)OC,"[89.2098169849857, None, None, None, None, 102.973599390978, 81.1005181779853, 100.108393297007, None, None, 96.6018730050135, None, None, 100.074507810985, None, None, 96.4311905570164, 98.0256909259857, None, None]"
CN[C@@H]1CCN(C)C1=O,"[None, None, None, None, None, None, None, None, None, 89.7519847610437, None, None, 92.2657858150461, None, 97.6535780890334, None, 91.7324031650374, None, 92.0103896520132, None, None]"
CN(C)C1(C(=O)O)CCC1,"[78.3978369150673, None, 72.8280670309331, 85.4397429130517, None, 106.564833398042, None, None, None, None, 91.7242455479509, None, None, None, None, None, None, None, None, 99.2436858950495, None, None, None]"
CN[C@](C)(COC)C(=O)O,"[84.9207929698995, None, None, None, 86.8485006178836, 88.0495528439188, None, None, 113.032568660836, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCNCCOC,"[None, 124.795852375027, 71.090494610004, 86.0766645480131, 84.549307642017, 80.322407017988, 86.9426269680027, 85.459823201001, 131.591774845026, 88.4743764370234, None, 90.3443532570105, None, 94.898813579033, 90.9812748920076, None, 95.0550633200308, None, 95.5213025070308, None, None]"
CNCc1cnc(C)nc1,"[84.4263158780422, None, None, None, None, None, 102.199253285042, None, None, None, 91.9451287160353, None, None, None, 78.7705772610536, None, 104.632733187034, 92.0549427910434, None, None, None]"
C1CC1CC1CNC1,"[None, None, 97.9955704939904, None, None, None, None, None, None, None, None, None, None, 104.207282085002, None, None, 98.4015688169998, None, None, 92.8543892570225, None, None]"
CNC[C@H](N)C(C)C,"[81.7437149030022, 82.8525233059849, None, None, None, 87.2789717920095, None, 91.6834574630182, None, None, 92.2588832160279, 88.4342158610177, None, None, 100.168634160997, None, 94.7569965449986, None, None, None, None, None, None]"
COCc1cccnc1N,"[83.2880145520269, 73.2240252100035, 99.3566375149783, None, None, None, None, None, 106.70100285102, None, 93.9424898630219, None, None, 82.497980721024, None, 108.521406460025, 113.119792412043, 106.282454348042, 95.2803390510328, None]"
C[C@@H]1CCN[C@@H]1CO,"[None, None, None, None, None, None, None, None, 100.53698194403, None, None, None, 96.8961747260195, None, 91.3621728550447, None, 93.3990670690385, None, 92.4665886950385, None, None]"
Cc1cc(CO)c(C)[nH]1,"[110.395148334038, None, None, 105.300402763024, None, None, 110.567085800032, None, None, 86.0333664270155, None, None, 117.487255052039, 85.2929058070301, None, 103.683939579004, 86.0283463550281, None, None, 87.9516614400233]"
C[C@H](CO)NC1CCC1,"[None, None, 98.9267938499935, None, 85.7754602279889, None, None, None, None, 101.215319172994, None, None, None, 92.510514324999, None, 104.686698961004, 94.1464302880064, 91.8591599830027, None, None, 98.8684355129982, None, None, None]"
CC(C)(C)CNCCCO,"[87.2645390850103, None, None, 79.4570721070326, 84.3773701759874, 84.3723501040001, 84.810351386, 89.7011565319936, 98.8314124820203, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@@H]1CC1(C)C,"[78.4656078869675, None, None, None, 97.1634935599867, None, None, 91.5108924879902, None, None, 90.4409896430162, None, 107.54625747399, None, None, None, None, None, None, None]"
CNC[C@H](N)CC(C)C,"[82.5525740040288, 84.8693372320294, None, None, None, 86.3464934180096, 87.6717924260165, None, 91.6859674990119, None, None, 92.9780085300314, 90.6957582970151, None, None, 100.814340922008, None, 99.0259402720285, None, 95.4246661210251, None, None, None, None, None, None]"
C[C@H](O)CNC1CCC1,"[None, None, None, 86.0666244040028, 85.5018663040019, None, None, None, None, 101.010751239011, None, None, None, 105.173645945023, 92.8336814600035, None, 92.9416130080163, 91.5071274339997, None, None, 98.8251373920005, None, None, None]"
CNC(=O)COCCN,"[102.077516538993, 102.493555006013, None, 88.0395126999799, 86.2824874999929, 88.8508818369645, 82.9447671290017, None, 92.163501848019, None, None, 111.255463172971, 90.393298958994, None, 94.8153548820297, None, 92.6328785800111, None, 104.393024749032, None]"
CCCCNCCC1CC1,"[89.1439285400094, 87.4948348879639, 80.5357600779844, 83.1305097929608, 82.4164045510159, None, 96.6552112699859, None, None, None, 100.12094347701, None, None, 96.9865360219698, None, 97.39441687201, None, None, None, 92.7119447140255, 89.3051983529946, None, 95.6976325360136, None, 104.310193561028, None, None, None, None]"
CC1(C)CNC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.670529120023, None, 108.550271874023, None, 100.267153074034, None]"
COC(=O)[C@](C)(O)C1CC1,"[None, 101.88487127598, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(N)cnn1CCO,"[108.035714494038, None, 108.226477230056, None, None, None, 82.5695167470217, None, 98.5295806530333, None, 86.9878076160313, None, None, 85.4303302780398, None, 115.147901500024, None, None, 93.0282092500474, None, 106.104241792028]"
COC[C@](C)(N)CN,"[82.903351535035, 86.4933305239956, None, None, None, None, 88.9349680430376, 96.1626167050168, None, None, 94.2794621960272, None, 100.925410015013, None, None, 101.76627207503, None, 90.5244483400195, None, 100.353749316029, None]"
COCC[C@H](N)C(C)(C)C,"[83.2290287060331, 85.2483526679999, 84.4545537830066, None, None, None, 83.6971504199927, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCNC(=O)CC(=O)O,"[None, 115.196847201936, None, None, None, 85.2972983699477, 91.4192761739719, None, 112.382469336836, None, None, None, None, None, None, None]"
NCCCc1ncno1,"[87.2802268100064, None, 80.6970298909696, 113.28859233301, None, None, None, None, None, 98.1618603789986, None, 89.919529664013, None, 98.7391686590035, None, 88.4593162210257, None, 115.525034408999]"
COC[C@](C)(O)CN,"[83.9211711330334, 86.0754095300163, None, None, None, None, 89.278215466027, 95.5865634430087, None, None, 95.5589530470071, None, 100.887759475036, None, None, 105.664357983033, 93.0018538720069, None, 100.501841440012, None]"
NCC1(O)CCNCC1,"[90.8940511410138, 81.202174636014, 100.333669028008, None, None, None, None, None, None, 100.576515011002, None, 92.8317989330082, None, None, None, None, None, None, 97.3705715300346, None, None, None, None]"
Cc1ccnn1C(C)(C)C,"[105.567721596992, None, None, None, None, 89.4476428960273, 81.3214013459983, None, None, None, 89.2575076690436, None, None, 118.340039783026, 114.765121010027, 98.950639192076, None, None, None, None, None, None, None, None]"
CO[C@H](C)CNC(C)C,"[84.1364067200251, None, None, None, 84.2317880879983, 83.0815640910131, 81.6194681210305, None, 94.7532314910438, None, None, None, 100.234522606045, None, None, 89.2706853580461, None, 94.5725088990364, 89.6089127090482, None, None, None, None, None, None]"
CC(C)(N)c1ncno1,"[None, None, 75.3293179050029, 104.97911815498, None, None, None, None, None, None, None, None, None, None, None, 101.352743644004, None, 116.945087276016]"
C(CC1CC1)NCC1CC1,"[None, 96.7267472959836, None, None, 83.5107802470352, None, 90.0136560139894, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)C(=O)CCNC,"[81.701671800037, 89.9829080729957, 89.9973407799949, None, None, 84.5198147190558, 78.1926414720147, None, None, 100.493056314034, None, None, 90.938604280044, None, 90.4240469000233, None, None, 93.3971845420432, None, 91.1601149570555, None, 94.0428913030181, 91.7173429490397, None, None]"
COC[C@H](C)NCCCO,"[84.4909493050217, 86.7957898620524, None, None, None, 88.0915959470624, 84.9647186000383, 89.9301973170574, 98.9117336340315, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@]1(C(C)C)C[C@@H]1N,"[85.403347391001, None, None, 84.0014922850447, None, None, None, None, None, 98.1574678160454, None, None, 95.4930646020307, None, 92.3894050880194, None, None, None, None, None, None, 109.510360644025, None, None, 94.2819722320209, None]"
C(CC1CC1)NC1CC1,"[None, 96.6570937969811, None, None, 79.1866157279663, 93.2076768239866, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@](C)(O)C(N)=O,"[85.2960433519865, 89.6264829610038, None, None, None, None, 104.617672971, None, 96.1004933139953, None, None, 96.1023758409905, None, 101.508365876003, None, None, 105.034338946983, 118.445461295009, None]"
CCn1nc(C)nc1N,"[None, 78.0759247979883, None, None, 110.636739298963, None, None, 113.782441916011, None, 100.18369437703, None, None, None, None, 92.0103896520132, None, None, 87.8581625990097, None]"
CN[C@](C)(CO)COC,"[84.5016169580304, None, None, None, 99.8398194450069, None, 87.8870280130081, 81.96271554402, 91.2561238340271, None, None, 96.9764958780308, 102.083164120014, None, None, 94.0560689920205, None, 106.722338157001, 95.0789086620063, None, 96.116181039027, None, None]"
CCNC(CC)(CC)CN,"[80.7365629580124, 81.4826711589835, 80.8645747939746, 78.6632732220035, None, None, None, 73.6093157359938, 85.8909218840184, 99.1451669820129, None, None, 88.7467153430135, None, 94.5034829090323, None, None, None, None, None, None, None, None, None, None, 88.7291450910222, None, 97.5801595360048, None]"
COC(=O)CCN=C(N)N,"[92.1340089250578, None, None, 96.9645732070609, 76.9846866469969, 84.8517669800381, None, 100.863914133025, None, 99.6659994520177, None, None, 92.3053188820177, None, 88.3771125420192, None, None, None, None, None]"
CC(C)[C@]1(C)C[C@@H]1N,"[87.2287710720293, None, None, None, None, None, None, None, None, None, None, 95.5470303760015, None, None, None, 97.3028005580273, None, None, 107.491664191021, None, None, 93.8201256080098, None]"
O=CCOC1CCC1,"[None, 79.1169622290352, 75.9361191080047, 89.891291759013, None, None, None, None, 89.2932756820247, 80.2571460820101, None, 95.0720060630237, None, None, 99.3114568670211, None, None, None]"
CNCCc1ncon1,"[82.4371123479993, 83.6425571370235, 73.672066635978, 111.707269653007, None, None, None, None, None, 92.0700030068984, None, None, 92.8650569099599, 90.5915918029927, None, 90.1134299449872, None, 117.332887838036]"
OCCCNC1CCC1,"[98.9148711789879, 89.6860963160317, 84.9659736180351, 85.1943868940292, 86.1877336409824, None, None, None, None, 105.585919358017, 91.5736433880101, None, 99.4702166440126, None, 91.0766562600165, None, 93.3727116910337, 92.1202037270213, None, None, 98.956286773026, None, None, None]"
COCC[C@](C)(N)C#N,"[88.6143109440268, 85.956182820032, 89.3277886770089, None, None, None, None, None, 96.2423103480652, None, None, 94.0541864650609, None, 100.60977298806, None, 102.268279275046, None, None, 103.670761890037, None]"
CNC1(CN)CCOCC1,"[82.5783018730352, 82.6611330610401, 75.5138055510008, 88.200155004038, None, None, None, None, None, None, 91.5014798529783, None, None, 95.1642498860049, 92.1289888529992, None, 99.5122597470135, None, None, None, None, None, None, None, None, None]"
COCC[C@H](C)CN,"[85.956182820032, 85.9348475140145, 86.017051193021, None, None, None, 87.6448095390133, 94.9891748750188, None, None, 94.1602354860429, None, 96.9764958780308, None, None, 99.2989066870171, None, None, 91.522187650033, None, 99.3108293580227, None]"
COC[C@]1(C)CCNC1,"[None, 87.3574104169899, None, None, None, None, None, None, None, 95.1862127010207, None, None, 94.5317208139967, None, 100.891524529027, None, None, 96.9256676490164, None, 89.1169456530062, None, 90.8112199530089, 89.6628784830189, None]"
CNCc1nn[nH]n1,"[None, 74.9176720009721, 104.955272813004, None, None, None, None, None, 92.1678944110079, None, None, 94.9088537230076, 78.8477608680015, None, 111.064700437024]"
CNCc1nnnn1C,"[85.3456165630397, 75.7014307419908, 106.626956789028, None, None, None, None, 99.8956677460442, None, 92.6510763410365, None, None, 94.1627455220365, 78.1562459500352, None, 95.2985368120225, None, None]"
C=CCOCC(N)=O,"[None, 96.5893228249739, 71.0490790159659, None, 85.2985533880158, 102.871315423915, None, 109.796504748016, None, 107.392517769021, 80.7648008630125, None, 87.8123544420183, None, 115.675636569011, None]"
COCC[C@H](O)C(C)(C)C,"[85.4504105659891, 87.2425762699944, 87.6203366880037, None, None, None, 87.2940320079715, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)NCCC1CC1,"[81.618213102998, None, 82.4603301809764, 82.7973025140174, None, 96.7662803629908, None, None, None, None, None, None, 89.5900874390244, None, None, None, 93.3846343620036, 88.6180759980172, None, 95.7992889940067, None, 104.360394281008, None, None, None, None]"
CCN[C@@H]1CCCNC1,"[None, 83.2779744079809, None, None, None, None, None, None, None, 100.468583463025, None, None, 89.6490732850181, None, 93.7768274870121, None, 98.5515434680135, None, 98.8238823740036, None, 90.7930221920192, None, 95.102126495019, 92.1333814160237, None]"
COCCC(=O)C(C)(C)C,"[84.9509134020018, 86.0126586300321, 80.6512217340139, 82.9510422190216, None, 80.1316442820416, 76.4274586550483, None, None, 95.5162824350435, None, None, 94.3654309290242, None, 91.0220629770473, None, 99.5561853770452, None, None, None, None, None, None, None, None]"
CCNC[C@H](N)CC(C)C,"[82.583949454021, 82.6203449760004, 84.6980272750339, None, None, None, 86.3383358010302, 87.62974932298, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCCn1cnnc1,"[86.9263117340082, 83.4976025580328, 91.149447304011, 86.4826628710225, 93.3156083720352, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C)COCCN,"[None, 100.47423104401, 93.6626208490151, 73.8948323309863, 86.7104486379825, 80.2803639150228, 88.6958871139991, 110.545750494015, None, 88.0959885100156, None, None, 81.0848304530249, None, 94.4840301300101, None, 90.728388765004, None, 100.535099416999, None]"
CCc1cnoc1N,"[None, 109.686063163974, None, None, None, None, 114.500939721016, None, 99.014017601023, None, None, None, None, 114.113139159032, 84.472751544032, None]"
CCOCCOCCNC,"[87.6805775519587, None, 85.6411733019712, 82.5688892379877, 86.3326882200088, 86.098627363029, 79.7576489179871, 84.8768673399747, 86.402969227974, 101.335800901011, None, None, 93.8402058959948, None, 94.8417102599988, None, 95.008000145007, None, 95.2037829530121, None, 90.4654624939901, None, 96.4468782820125, 91.3571527830217, None, None]"
CC[C@@H]1CCC(=O)[C@H](N)C1,"[89.1778140260308, None, None, None, None, None, None, None, None, None, 99.3892679830386, None, None, 97.0492869220253, None, None, 97.2080466990525, None, 89.9414924789932, None, None, 103.360772444035, None, 97.5274487800309, None]"
OCCCCNC1CC1,"[96.94010035598, 87.5481731529363, 89.898821866994, 81.7970531680102, 81.3872897909746, 91.8039391909637, None, None, None, 103.264136057993, 91.3295423869844, None, 96.6577213060152, None, 93.6469331239834, None, 89.0441546090116, None, 89.0730200230101, 96.9306877210037, None, None, None, None]"
CN(C)[C@H](C#N)C1CC1,"[82.1227303390083, None, None, None, None, None, None, None, None, 93.1518285230206, None, None, None, None, None, None, 105.58466434002, None, None, None, None]"
CO[C@H](CN)C(C)(C)C,"[82.7878898789698, None, None, 85.7152193639983, None, 83.5327430620154, None, None, 94.0133983800212, None, None, None, 88.461198748021, None, 99.1526970899939, None, 99.7714209640012, None, None, None, None, None, None, None, None]"
Cc1c[nH]c(=O)c(CN)c1,"[105.986897609003, None, None, None, None, None, 100.021797055011, 73.1556267289978, None, None, 88.7856209010223, None, None, 112.128955701012, None, 73.7454851890424, None, 98.0551838489826, None, 110.263371444014]"
CCCN(C)CC(C)(C)N,"[88.9487732410384, 79.9277038570214, 76.7437231910345, 76.4519315060578, 79.3497680680538, 72.7797488380551, 78.3714815370625, None, 85.1228508680671, 100.746569950036, None, None, 96.7574952370843, None, 91.8127243170486, None, 90.8840109970392, None, None, 94.8812433270416, None, None, None, None, None, None, None, 100.125336040071, None]"
CCc1n[nH]c(CO)n1,"[81.5259692800169, 109.274417259872, None, None, None, 106.941966306982, 85.9103746629693, None, None, 101.300660397028, None, None, 88.9067301379662, None, 103.597343337008, 81.6979067460108, None, 103.297394035016]"
COCC[C@H](N)C(N)=O,"[None, 87.0047503589885, 88.4925741980131, None, None, None, 106.116791971996, None, 95.7409306570113, None, None, 93.6130476379976, None, 99.4218984510276, None, None, 101.259872312024, None, 117.253194195023, None]"
CC(C)CNCCC1CC1,"[88.015039849006, None, 79.0698990540113, 83.6990329469879, 81.9972285390042, None, 96.6966268639883, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCOCC(=O)NC,"[87.9560540030122, None, 81.9244374950096, 88.2447081429968, 85.6800788600157, 87.5782935850029, None, 102.066848885984, 102.246316460031, 92.6435462330198, None, None, 98.212688608013, 92.0323524670291, None, 94.5511735929832, None, 89.9684753660321, None, 111.288721150029, 92.269550869001, None, None]"
CNCc1ncnn1C,"[84.5900957270211, 74.3460113019886, 102.899553328986, None, None, None, None, 95.8193692819916, None, 92.3843850160321, None, None, 94.3905312889965, 77.9585806149992, None, 116.278672718022, 94.2989149750138, None, None]"
CC[C@H](C)[C@H](CN)NC,"[87.5607233330116, None, None, None, None, 85.791775462019, None, 81.2944184589951, 97.698131228028, None, None, 95.9812666040109, None, None, 97.2124392620058, None, None, None, 89.3604191449978, None, 97.4904257490173, None, 93.1323757439984, 89.4363477340202, None, None]"
COCCC(=O)C(C)C,"[86.0082660669718, 85.8156208039945, 80.505012136955, 83.8847756109826, None, 81.9727556879946, 78.8860389169761, None, 95.525695069984, None, None, 94.1872183730104, None, 90.8896585779892, None, 85.595992654014, None, None, None, None, None, None]"
C[C@H](O)CCn1cccn1,"[None, None, None, 86.0559567509941, 100.051917486971, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](CN)CO,"[86.5855743470481, None, 84.4595738550296, None, None, 88.3488746370192, None, 97.1980065550066, None, None, None, 94.3735885460392, None, None, None, 96.1914821190152, None, None, 89.962200276048, None, 98.8615329140156, None, 91.4261787730258, None, 104.479620991028]"
CCOC1(CN)CCCC1,"[85.8181308399882, 83.0633663299877, 84.069890765979, 76.7989439830021, 87.7690563210206, None, None, None, None, None, 101.209671592008, None, None, 92.282101049005, None, 89.4426228240043, None, 99.5273199629754, None, None, None, None, None, None, None, None, None]"
CCCn1cnc(C#N)n1,"[91.2950293920358, 85.279728117992, 101.97146751794, None, None, None, None, None, None, None, 100.555807214018, None, None, 98.1963733740541, None, 92.8286613880518, None, 117.194835858028]"
CC[C@H](C)CC1CNC1,"[88.2641609220191, None, None, None, 89.2549976330143, None, None, None, None, 99.0874361540159, None, None, 96.1400263810025, None, None, 99.1338718200057, None, None, 95.7591284180011, None, 97.1158028760001, None, None, 92.9221602289941, None, None]"
NC(=O)COCC1CC1,"[103.494431861054, None, 85.3318113650032, None, None, 95.4817694400236, None, None, None, 115.831258801046, None, 87.4985999420614, None, 94.5292107780387, None, 105.90155638504, None, None, None, None]"
CCc1ncn(C)c1N,"[None, None, None, None, None, 64.7081005709952, None, None, None, 99.9301807410284, None, None, None, None, 114.296371787033, 93.1957541530167, None, None, 77.7935457480235, None]"
CCNC(=O)C(C)(C)CN,"[83.5528233499647, 96.2109348979661, 96.8215011549941, None, 84.8549045250302, 80.682597184006, None, 72.1039216450135, None, 101.118682787024, None, None, 87.7063054210007, None, 105.719578775036, None, None, None, None, None, None, 88.2334129810254, None, 95.9875416940308, None]"
COCCNCCC1CC1,"[85.2320374340054, 86.8340679109914, 79.736941120968, 85.378247030993, 84.7181075630189, None, 96.7480826020011, None, None, None, 95.4001932700155, None, None, 95.0061176179761, None, 90.5062505789942, None, 94.7889995039892, 89.4313276619972, None, 95.8381945520155, None, 104.336548939032, None, None, None, None]"
CC(C)NC1CCC1,"[81.4192927499652, None, 81.1802118209981, 84.9458933299788, None, None, None, None, None, None, None, 89.093100310995, None, None, None, 93.1417883790103, 89.6051476549864, None, None, 98.9820146419968, None, None, None]"
COC(=O)CCNC#N,"[92.2268802570017, 101.753094386027, None, 93.9155069760187, None, 79.559356074024, None, None, 98.3588982050718, None, None, 94.6867155370334, None, 94.6446724340325, None, 93.7278817850287]"
COCCCOCCO,"[84.6961447480387, 85.6380357570148, 86.9056039370248, 87.2689316479992, 86.5065082130337, 89.1941292600253, 85.4842960520106, None, 95.4321962290418, None, None, 93.4542878610061, None, 99.3553824970172, None, 93.8841315259909, None, 95.4880445300434, None, 94.0290861050173, None, None]"
CO[C@@H]1CC[C@H](C)NC1,"[None, None, None, None, None, None, None, None, None, 94.272559597009, None, None, None, 98.7498363120122, None, 98.4492595010221, None, None, 100.622950677027, None, None, 97.3893968000227, 92.8663119280281, None]"
COC(=O)C[C@H](N)C1CC1,"[93.2861154490026, 100.879601858021, None, 94.7074233340168, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCc1cn[nH]c1,"[83.907365934997, 73.5722927049802, 101.495188187001, None, None, None, None, None, 91.7073028049937, None, None, 93.4398551540068, 82.5406513329163, None, 115.284698461999, 111.219695160025, 118.527037465017]"
CN[C@H](CN)CC(C)C,"[82.3486335790087, None, None, 87.4132587180272, None, 85.5621071680282, 86.3439833819803, None, 91.1067766920118, None, None, 93.2660351610176, None, 91.0615960440188, None, 97.8581460230163, None, 96.7976558130186, None, 94.1577254500135, None, None, None, None, None, None]"
Cn1cc(CCO)nn1,"[None, None, None, None, None, None, None, None, None, 94.7425638380351, None, None, None, None, None, None, None, None]"
CCNC[C@H](C)OC,"[82.1365355370448, 83.760528829011, 84.0403978430178, None, None, None, 84.2361806510228, 100.390772347043, None, None, 90.1485704490411, None, 94.1401551980222, 90.1830834440253, None, None, 100.220717408044, None, None, 94.7532314910438, None, None]"
CNCCN1CCOC1=O,"[81.0848304530249, 82.8261679280515, 75.2740971130353, 93.0689973350157, None, None, None, None, None, None, 91.4186486650448, None, None, 91.4224137190709, 85.7566349580721, None, 92.7345350380398, None, 89.6271104700379, None, 94.179060756031, None]"
CC(C)CCC1(N)CC1,"[87.3348200929755, None, 85.0883378730115, None, 88.3319318940263, 95.5777783170309, None, None, None, None, None, None, 94.9264239750346, None, None, None, 96.6501911980342, None, 95.0556908290292, None, 95.4867895120109, None, None, None, None, None]"
CNC(=O)C1(C(=O)O)CC1,"[102.474102227026, 103.66323178202, None, None, 106.616289136055, None, 111.025167370053, None, None, None, 92.356147111032, None, None, 110.804911711038, 113.333772981145, None, None, None, None]"
C=CCO[C@H](C)CN,"[None, 94.7168359690287, 70.641825675031, None, None, None, 87.9930770340258, 109.690455727034, None, 107.03985771102, 78.5559691830248, None, None, 101.08793484603, None, None, 90.4102417020225, None, 99.749458149021, None]"
CCNc1ncc(N)cn1,"[81.2090772349966, 81.7437149029665, 106.608759028003, None, None, None, None, None, None, None, 100.610400496987, None, None, 89.4231700450178, None, 95.6185664019992, 104.586925029971, 86.012031120998, None, None]"
CN(CCN)CC(=O)O,"[77.9642281960206, 78.9400046909826, 75.3581833190014, 85.8501337990144, 73.1330364049835, 86.445639840009, None, 111.697857017995, 93.6444230880254, None, None, 87.4854222529877, None, 88.075908221995, None, 97.0687397009049, None, 85.5445369160012, None, None]"
COCCOC(C)(C)CN,"[83.3030747679888, None, 81.7299097049657, 84.3321895279231, 86.2128340009904, 85.6612535900275, None, 77.7665628609846, 87.794784190027, 95.4196460489664, None, None, 95.0443956670221, None, 93.9807679119966, None, None, None, None, None, None, None, 89.906979484009, None, 100.757865112008, None]"
COCCC1(N)CC1,"[84.0115324289836, 85.6261130860092, None, 90.6543427029769, 96.1017483320278, None, None, None, 95.6047612040341, None, None, 93.6789360830096, None, 96.7863606510114, None, 97.6065149140453, None, None, None, None, None]"
COCC[C@H](N)C(C)C,"[83.8094745309588, 84.8354517459723, 85.5181815379964, None, None, None, 87.5494281710044, None, 95.2872416500154, None, None, 92.8958048509893, None, 98.0426336690143, None, None, 100.587810173009, None, 93.638775507004, None, None, None, None, None, None]"
CCn1cc(CCO)cn1,"[84.5511901690123, 99.3315371549704, None, None, 110.336789997007, 77.7659353519506, 96.9570430990085, None, None, None, None, None, None, 91.0659886070077, None, 117.839287601006, 90.4905628539981, None, 93.5176662700244, None, None, 114.95149118302]"
CNC1(C#N)CCNCC1,"[86.0772920570116, 75.3845386970418, None, None, None, None, None, None, None, None, 94.3980613970488, None, None, None, None, None, None, None, 98.6695151600724, None, None, None, None]"
CN[C@H](COC)C(N)=O,"[None, None, None, 87.2739517200222, None, None, 105.243926953024, None, 93.0388769030204, None, None, 95.8896502900282, None, 95.0707510450269, None, 95.8695700020076, None, None, 118.926133189008, None]"
CNCc1ncn[nH]1,"[82.7000386189776, 75.5363958750151, 103.993929025006, None, None, None, None, None, 92.9165126480084, None, None, 92.8368190050312, 79.1044120490312, None, 116.435549968019, 108.266637806026]"
C=CCCNCCOC,"[None, 99.3742077670053, 67.2859075429788, 85.0996330350187, 84.7105774550022, 79.9540592349906, 86.8428530370049, 85.5740298390337, 109.606997030031, None, 105.861395808999, 84.3403471450095, None, 90.2113213490254, None, 94.2713045790121, 90.740938945008, None, 95.0450231760205, None, 95.454159044022, None, None]"
CNC[C@H](C)CN,"[82.0800597270091, 82.5657516929956, None, None, None, 86.3264131300246, 91.3270323510264, None, None, 92.5054942530116, 90.1786908810364, None, None, 99.2242331160273, None, None, 90.5683739700157, None, 98.1982559010137, None]"
CNC1(C(=O)O)CCC1,"[None, 78.0319991678852, 87.7991767530159, None, 109.79650474798, None, None, None, None, 93.0702523529769, None, None, 93.8853865440234, None, None, None, 98.6519449080097, None, None, None]"
CNC(=O)N(C)C(C)C,"[90.6737954820348, 92.657978940019, None, 89.8461111109844, 84.0234550999892, 82.9849277050074, 81.1588765150163, None, 93.1963816620151, None, None, 100.900309655005, 90.4598149130044, None, None, 90.9668421850084, None, None, None, None, None, None]"
CCO[C@H](C)/C(N)=N/O,"[None, None, None, None, None, 110.988771848002, None, 67.3373632809916, 101.148803219019, None, None, 94.0679916630261, None, None, 101.654575473026, None, None, 89.4595655669972, None, 86.2868800630174]"
CCNCc1nn[nH]n1,"[83.1461975179925, None, 74.8266831959522, 105.038731510007, None, None, None, None, None, 100.476741080004, None, None, 91.0333581389831, None, 94.9534068620021, 78.9054916959984, None, 111.061562891961]"
CCOC(=O)C1=NC1,"[None, None, None, None, 89.7030390589889, None, None, None, 101.711678792025, None, None, 95.8789826370195, None, 103.512629622044, None]"
NCCC1COC1,"[86.2241291630689, 80.3726077380753, 90.0651117520735, None, None, None, None, 97.6655007600747, None, 90.0506790450743, None, 96.5428871590911, None, 98.0696165560888, None, None, None, None]"
CNCCCCC(=O)OC,"[82.9504147100232, 82.6002646880511, 80.9373658380048, 88.3746025060256, 85.4077399540255, 94.4068465230266, None, 100.095215608004, 91.3546427469924, 91.428061300021, None, None, 93.1687712660492, 88.0633580420267, None, 96.5667325009952, None, 96.2241125870399, None, 90.0563266260243, None, 98.233396405032, None, None]"
C1=CC(c2ncn[nH]2)=NC1,"[None, None, 125.272131706002, None, None, None, None, None, None, None, None, 115.411455280036, 117.081884238028, 116.943832258019, 111.300643821035, 75.2860197840052, None]"
CNC(=O)CCC(C)(C)N,"[99.1552071259875, 100.107765788008, None, 89.1025129460069, 88.0928509650235, 82.5224535719979, 82.515550973051, None, 88.9136327370201, 92.8405840590217, None, None, 108.570979671007, 92.5274570680275, None, 96.9557880810474, None, None, None, None, None, None, None, 100.643030965012, None]"
CNC(=O)C1CCC1,"[97.6102799680001, 98.2986573410456, None, 88.7065547670079, None, None, None, None, 92.4891790190528, None, None, 107.008482261028, 92.1396565060436, None, None, 99.1552071260232, None, None, None]"
CC(C)C(=O)N(C)N=O,"[80.829434289992, None, None, None, 75.1824807989813, None, 50.1335765369812, None, None, None, None, 89.932079844017, None, None, None, 93.9726102950172, None, None]"
CN(N=O)C(=O)C1CC1,"[78.1405582250035, None, None, 75.7045682869829, None, None, None, None, None, 93.8690713100289, None, None, None, None, None, None, None]"
CC(=O)N(N=O)C1CC1,"[None, None, 71.9464168859832, 40.8859764040011, None, 83.3168799659897, None, None, None, 96.8503665690282, None, None, None, None, None, None, None]"
CCn1cncc1CN,"[84.8116064040325, 81.0584750749844, None, None, None, None, 104.151433784036, 74.84613597501, None, 100.401440000016, None, None, 91.8666900910193, None, 114.836657036025, 115.070090384042, 81.8466263790277, None, 99.8134640670377, None]"
CCc1nccnn1,"[81.3634444489635, 102.683062723998, None, None, None, None, None, None, 100.848226407993, None, None, None, None, 104.3183511779, 108.729111939]"
C#CCC[C@H](O)C(N)=O,"[None, 122.066815733998, 77.8631992469903, None, None, None, 102.740793552031, None, 131.508316148023, 85.104653107006, None, 98.7372861320083, None, None, 102.181055524017, 113.648154990029, None]"
COCC(=O)N1CCCC1,"[84.7024198379871, 80.9561911080286, 82.1591258609878, None, 92.5054942530473, None, None, None, None, None, 96.7738104710431, None, None, 87.599001382022, None, 90.4504022780638, None, 98.9870347140554, None, None, None, None, None]"
Cc1cc(C#N)ncc1O,"[107.489154154991, None, None, None, None, None, None, None, 115.297248642003, None, 92.4295656639893, None, None, 113.351343233029, 106.141264823042, 89.2976682450136]"
COc1cc(O)cnc1C,"[66.6797338489754, None, None, None, 113.041981296026, None, None, None, 101.675910779008, None, 97.023559053019, None, None, 112.557544348036, 85.6386632660132, 106.287474420029, 89.9157646100225, None, None]"
Cc1ccnc2c1CNC2,"[103.117298951936, None, None, None, None, None, None, None, None, None, None, 90.7986697729693, None, None, 112.450867817984, 106.564205888973, 76.8177692529902, None, 90.718348620958, 77.7483650999593, None]"
Cc1cc(O)cnc1C=O,"[105.631727514973, None, None, 114.240523485996, None, None, None, 96.0854330980333, None, None, 90.4409896430162, None, None, 111.771903080022, 90.6913657340261, 105.620432353037, 92.0310974489966]"
CCOc1cncc(C)c1,"[88.978893672998, 70.5163238749912, 102.309694869013, None, None, None, None, 103.803793798022, None, None, 101.623200022999, None, None, 94.6848330100382, None, 104.379219551032, 106.401681058026, 90.2803473390294, None, None, 112.635355464018]"
COCCO/C(N)=N/O,"[83.7548812479896, 84.7275201980308, 85.0814352739933, 65.6920346830079, 104.527939184013, 114.588790981044, None, None, 95.5106348539864, None, None, 94.3491156950297, None, 98.7630140010146, None, 87.4182787900145, None, 82.5142959550185]"
CON1CCC(C#N)CC1,"[55.1944366219735, 60.0293934670011, None, None, None, None, None, None, None, None, 95.596603587019, None, None, None, None, None, None, 89.5097662870132, None, None, None, None]"
COC(=O)CNC(=O)NO,"[None, None, None, None, None, 98.7987820140313, None, 80.2301631950425, 69.1684345430056, 96.2134449340668, None, None, 80.051323130066, None, 104.03408960094, 88.0464152990694, 72.2513862600693]"
COC1(/C(N)=N/O)CC1,"[70.4523179570101, None, 108.381471952986, 108.279815495028, None, 67.6410776370095, None, None, None, 96.2159549700605, None, None, 88.0865758750394, None, 84.475889089024, None, None, None, None]"
OCCO[C@@H]1CCOC1,"[97.589572170981, 84.7576406299904, 87.429573951986, None, None, None, None, None, None, 105.244554461987, 94.1175648740079, None, 95.3029293750114, None, None, 98.2252387880169, None, 93.0319743040022, None, 90.8538905650082, None]"
CCc1ncc(C(=O)O)o1,"[78.8621935750007, 112.236259739991, None, None, None, 114.718057835003, None, 110.830639579973, None, None, 101.366548841969, None, None, 85.6882364769594, None, 117.729473526105, 113.946849274024]"
CN[C@H]1CCN(CCN)C1,"[81.255512901022, None, None, None, None, 78.3846592260292, 72.693152596024, 85.8752341590223, None, None, 91.5861935680498, None, None, 91.9219108830226, None, 97.2469522570257, None, 89.7651624500461, None, 89.1182006710387, None, 87.378745723043, None, 98.524560581046, None, 89.2204846380301, None]"
OCCCCC1=CC=CC1,"[94.8818708360044, 85.5395168440139, 88.1894873510292, 68.2823918349955, 105.765386932028, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC[C@@H](C=O)NC=O,"[88.8872773590153, 91.0735187149887, None, None, None, None, 101.965192428027, None, 100.256485420989, None, None, 96.5159042720165, None, 100.595340281026, None, None, 90.5683739700157, 111.092938342024, 95.2056654800073]"
CCC[C@@H](CO)NC=O,"[88.5534425710021, 88.7806008289636, None, None, 97.6535780889978, None, 100.211304772961, None, 99.2449409130107, None, None, 96.8039309030384, None, 97.9108567790259, None, None, 91.8114692989804, None, 103.616796115995, 108.685813818002, 94.4746174949982]"
CN1CCC12CCNCC2,"[80.094621251028, None, None, None, None, None, None, None, None, None, None, 89.9665928390369, None, None, 92.315359026028, None, 100.838813773017, None, None, None, None, None, 93.9261746290274, None, None, None, None]"
CC(C)N(C)C(=N)N,"[79.9076235690365, None, None, 80.8055889479808, 92.4760013300148, None, 100.140396256033, None, None, None, None, None, None, None, 88.8973175030256, None, None, 96.3295340990234, 100.398929964022, None]"
CCCN(C)CCC(=O)O,"[88.7849933920239, 79.9785320860001, 78.4775305580088, 77.5663874900263, 78.218369341021, 77.2990686559879, 93.9625701509355, None, None, 100.596595299058, None, None, 96.6527012339922, None, 92.0091346340164, None, 92.2626482700184, None, None, 91.3138546619883, None, 91.9112432300139, None, None]"
C=CCOCOCC,"[None, 96.0703728820356, 70.4711432270339, 88.8383316570319, 89.1313783600054, 85.4366053679883, 88.0031171780004, 109.674140493039, None, 106.871685299017, 79.8065946200418, None, 95.7666585260177, None, 94.1263500000214, None, 101.194611376046, None, None]"
CCOc1nc[nH]c1N,"[None, None, None, None, None, None, None, 109.786464604006, None, 101.241047042, None, None, 94.9452492449871, None, None, None, 75.0695291790168, None]"
NCCc1ccc(N)nc1,"[86.8892887030303, 69.9628609370331, 103.548397635025, None, None, None, 106.887373024048, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C1CCN(N)CC1,"[74.9239470910633, None, 74.2757302940591, None, None, None, 63.6733382300395, None, None, None, 90.1410403410601, None, None, None, None, None, 90.2000261870896, None, None, None, None, 76.8014540190671, None, None, None, None, None]"
CCn1nccc1CC#N,"[84.6867321130267, 95.4196460489664, None, None, None, None, 100.737784824023, None, None, None, 99.8391919359728, None, None, 90.9266816090384, None, 115.641751083025, 119.077362857983, 80.9405033829969, None]"
COc1cc(N)c(C)cn1,"[76.9313483819888, 104.64214582201, None, None, 108.820728253018, None, 106.108634355017, None, None, None, 97.1120378220096, None, None, 114.53796275203, 97.8775988020029, None, 89.9797705280393, None, None, 106.140009805009]"
COc1ccc(C)c(N)n1,"[71.8761358779823, 104.241795079986, None, None, None, 105.542621237019, None, 107.80290865502, None, None, 96.9997137110078, None, None, 114.834146999995, 110.452879162035, 88.8897873950446, None, None, 93.3632990560218, None]"
Cc1cc(N=C=O)ccn1,"[100.326766429062, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 105.848845629067]"
COC(=O)C1(C)COC1,"[93.8383233690352, 100.784847999046, None, 92.5914629860443, 85.0243319550305, None, None, None, None, 98.4147465060735, None, None, 100.678798977993, None, None, None, None, None, None]"
NN1CCC(CO)CC1,"[65.6531291250705, None, None, None, 82.3467510520491, 95.6173113840381, None, None, None, 76.6188489000644, None, None, None, None, None, 95.7716785980764, 94.0391262490633, None, 101.38286407607, None, None, None, None]"
NCCN1CC(O)C1,"[86.3602986160104, 74.5963873929986, 81.1582490059822, None, None, 99.453273900984, None, None, 98.2923822509901, None, 89.0755300590037, None, 91.222865857004, None, None, None, 96.8265212270171, 102.268906784009, None, None]"
NN1CCC[C@H](CO)C1,"[63.6990660990103, None, None, None, None, None, None, None, None, 76.8089841270124, None, 88.89731750299, None, 98.6506898900129, None, 97.835555699002, None, None, 93.9318222100132, None, None, 87.5927262920021, None]"
Cc1ccc(C2CNC2)o1,"[112.058674693012, None, None, None, 112.644140589996, None, None, None, None, None, None, 87.1007592360315, None, None, 118.916720553996, 118.095311273001, 86.0352489540107, None, None, 93.9224095750369, None, None]"
C#CC[C@H](N)CO,"[None, 125.509330107974, None, None, None, 98.1606053609661, 131.700333902002, 89.0441546090116, None, None, 100.636128365994, None, 93.0796649879888, None, 104.072995158984]"
C=CCn1cnc(N)c1,"[None, None, 53.118636849971, None, None, None, 108.97321293999, None, None, 109.68167060102, None, 106.282454348006, None, None, None, 86.2919001350048, None, 109.448864762002]"
CC1(C)CCC[C@@H]1NN,"[84.0905985630337, None, None, None, None, None, None, 66.5636446840189, None, None, None, None, None, None, None, 95.8570198220036, None, 95.048788230011, None, 96.0954732420079, None, None, 77.413902803019, 80.4604589980318, None]"
COCOC(C)(C)CCO,"[85.041274698059, 89.7105691670412, 88.4360983879773, 84.74195290503, 84.4664764540121, None, 85.3249087660206, 87.1384097760434, 95.9655788790149, 95.353130095063, None, None, 96.2435653660264, None, None, None, None, None, None, None, 98.4774974060578, None, 90.860165655028, None, 104.187201797017]"
CC(C)COC1CNC1,"[89.2292697640079, None, 84.5486801330186, 85.7064342379848, 89.0767850770006, None, None, None, None, None, None, None, 96.2416828389955, None, None, None, 94.2512242909915, None, 96.4518983539998, None, None, 92.9121200849838, None, None]"
N#Cc1cnnnc1,"[None, None, None, None, None, None, None, None, 108.656948404039, None]"
Cc1c(N)cncc1N,"[104.245560133977, None, 105.36252615401, None, None, None, None, None, None, 88.8339390940073, None, None, 90.6806980810174, None, 106.278061785017, None, None, None]"
Cc1ccc(O)cc1CO,"[102.925908706991, None, None, None, 112.670495968001, None, None, 98.5954690980453, 83.8778730120001, None, 89.2411924350135, None, None, 110.82059943607, 111.80704358404, 86.6301274860426, 111.721702360042, 81.9896984310589, None, 103.707157412016]"
C[C@@]12CCCN1CCNC2,"[None, None, None, None, None, None, None, None, None, None, None, 99.402445672041, None, None, 95.7446957110375, None, 95.033728014049, None, 86.8629333250255, None, 88.1656420090181, None, 88.9845412540194, None, 91.2391810910342, 89.7055490950182, None]"
Cc1cc(N)cc(CN)c1,"[102.249454005023, None, None, 105.78860476504, None, None, 93.7115665510342, 76.0597383810136, None, None, 90.0073809240409, None, None, 111.986511158015, 92.7696755420581, None, 111.953880690026, 79.2550142090433, None, 99.1357543469296, None, 111.17388700307]"
COc1cnc(C)c(C)c1,"[67.3687387309837, 101.978997625956, None, None, None, 99.9439859389935, None, None, None, None, 96.790753214036, None, None, 107.150299295027, 90.3638060360328, None, None, 90.4359695710289, None, None, 112.56381943802]"
Cc1c(N)cccc1C=O,"[101.68155836003, None, 105.020533749018, None, None, None, None, 95.4761218589308, None, None, 88.8044461710461, None, None, 91.6545920490198, None, 111.465678688011, 111.167611913014, 111.040227586015, 86.7299014170404]"
NC(=O)C1CC(=O)C1,"[100.365671986928, None, 85.8840192850358, None, None, None, None, None, 111.363394721019, None, 92.0185472690283, None, None, None, None]"
CC1(/C=N/O)COC1,"[None, 99.2731788180107, None, None, None, None, None, None, None, None, None, 104.241795080022, None, None, None, None, None]"
CON=C1COC1,"[66.3998648349687, 52.1202700309947, None, None, None, None, None, 96.8001658490122, None, None, 82.5770468550027, None, None, None]"
CO[C@H](N)CO,"[None, None, None, None, 97.9303095580125, None, None, None, None, None, None, None, None, None]"
CCn1nccc1CCN,"[85.6204655049878, 95.5219300159935, None, None, None, None, 110.92288340299, 71.8598206440234, 88.2691809940064, None, 100.711429446018, None, None, 92.3159865350264, None, 115.044990023998, 118.586023310975, 88.9337130250407, None, 91.3069520630058, None, 99.3076918129949, None]"
CC[C@@H](O)C[C@@H](N)C(C)C,"[90.5828066769792, None, None, None, None, None, None, 87.4603218930154, None, 99.8172291209926, None, None, None, None, None, 106.589306249016, 98.5471509049889, None, None, 100.296645996995, None, 95.4798869129927, None, None, None, None, None, None]"
C=CC[C@@H](N)C1CC1,"[None, 99.911982980003, None, None, None, None, None, None, 109.85549059401, None, 105.373193807019, 84.7356778150102, None, None, 99.1947401930304, None, 105.379468897039, None, None, None, None]"
CCCN1CC[C@@H]1C(=O)O,"[89.2907656459954, 83.6193393040108, 84.4407485850057, None, None, None, None, None, 112.08754010701, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(N)nc(CO)n1,"[101.331408337986, None, None, None, None, None, 99.5022196030031, 89.9107445379995, None, None, 92.4910615459054, None, None, 114.049760750014, None, None, 79.7450987380188, None, 107.454641159972]"
COC(=O)NC1CNC1,"[91.9696015669735, 99.9157480339935, None, 102.904573401045, 100.219462390011, None, None, None, None, 97.9955704940261, None, None, 106.500827480026, 94.551801102053, None, None, 92.7502227630358, None, None]"
CCOc1ncc(O)cn1,"[None, 78.4486651439747, 106.904315767006, None, None, None, 112.806665421014, None, None, None, 101.46318522801, None, None, 95.6323716000357, None, 104.29889839902, 84.3830177570088, None]"
OCC1(CO)C=C1,"[93.4329525549886, None, None, None, None, None, None, 102.522420420011, 88.7950335359985, None, None, None, None, 108.628082990005, None]"
CC[C@@H](N)C[C@H](O)C(C)C,"[89.4551730040083, None, None, None, None, None, None, 88.5986232190307, None, 99.2104279180265, None, None, 96.8466015150377, None, None, 100.57149493905, None, 97.9397221930244, None, None, 106.206525759055, 96.4343281020442, None, None, None, None, None, None]"
NCCNN1CCOCC1,"[86.2147165280213, 73.7843907470155, 65.6324213279444, 61.174597391999, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(C#N)cc(N)n1,"[100.661228726038, None, None, None, None, None, None, None, None, None, 91.3232672970359, None, None, 114.97972908802, 114.352220088035, 98.9123611430656, None]"
CC(C)(N)CCC#N,"[81.6652762779862, None, 87.2858743910278, 82.6272475750187, 84.5147946469971, None, None, None, None, None, None, None, None, 99.9126104890014, None, 99.0403729789921, None, 90.9091113570114, None]"
Cc1ccc(C2(N)CC2)o1,"[111.935682929037, None, None, None, 111.042737622008, None, None, None, None, None, None, 86.148828083045, None, None, 117.974202036058, 117.75331886808, 95.55832553808, None, None, None, None, None]"
Cc1cccnc1N=C=O,"[106.643899532021, None, None, None, None, None, 108.022536805036, None, None, None, 90.063856734041, None, None, 110.976221668069, 113.030058625056, 107.096961030054]"
COCCC(C)(C)CN,"[83.9845495420518, 86.4676026550249, 86.4155194080137, 87.8186295320025, 86.433089660005, None, 79.0510737840232, 88.7165949110182, 95.4491389720346, None, None, 92.4753738210164, None, 98.1756655769281, None, None, None, None, None, None, None, 93.0551921370506, None, 100.157966508024, None]"
CCc1nc(CN)co1,"[78.8057177650363, 110.692587600001, None, None, 102.513635293962, 77.0970107579986, None, None, None, 101.106132607056, None, None, 86.3477484360421, None, 79.9264488390246, None, 98.9958198400332, None, 119.421865299041]"
CN1C[C@H](CN)OC1=O,"[None, None, None, None, None, None, None, None, None, 93.3814968170115, None, None, 91.2630264330096, None, None, 89.903841939017, None, 99.3541274790203, None]"
CCN1C(=O)CNCC1=O,"[87.1057793080188, 97.2607574549908, None, None, None, None, None, None, None, None, 101.50585584001, None, None, 97.6993862460248, None, 79.0165607890033, None, 94.0466563570086, None, None]"
COCC1(C#N)CC1,"[86.2260116899928, None, 89.6315030329911, None, None, None, None, None, None, None, None, 95.1090290940016, None, None, None, None, None]"
CC(C)n1nncc1CO,"[83.3865334648851, None, 95.162994868008, None, None, None, None, 108.682048764012, 84.4928318320169, None, None, None, None, 94.8599080210599, None, None, None, 117.564438658986, 86.2686823020277, None, 104.782707838012]"
c1coc(C2CC2)n1,"[None, None, None, 121.01636566801, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCn1cc(CN)nn1,"[None, 94.2800897050256, 80.7836261330006, None, None, 102.566346050007, 78.1292630629963, None, None, None, 109.993542574018, None, 108.271657877978, 80.8639472850118, None, 120.021763903024, 82.8537783240174, None, 99.3855029290125, None]"
COCC(C)(C)CCCN,"[84.7356778150102, 86.4117543540232, 83.3206450200158, 85.1448136830473, None, 85.5382618260527, 87.9780168179924, 80.4177883859255, 86.7060560750292, 95.2458260560129, None, None, 93.8577761480574, None, None, None, None, None, None, None, 94.2386741110232, None, 94.8712031830313, None, 90.0782894410402, None, 98.7347760960503, None]"
CCn1nncc1CN,"[85.7434572689983, 95.8256443719758, None, None, None, None, 105.442219796952, 76.8510272300133, None, 100.683819050016, None, None, 92.0392550660117, None, 117.510472885016, 81.7110844350132, None, 100.387634802015, None]"
Cc1c(C(N)=O)nnn1C,"[None, None, None, 106.493297372009, None, None, None, None, 97.2243619330114, None, 90.4623249490337, None, None, None, None, 94.7758218150225, None, None]"
CN(C)CC1(CN)CC1,"[80.3926880259176, None, 78.6162100470153, 89.094982838026, 90.2257540559889, 85.4805309980201, None, None, None, 91.9532863330147, None, None, None, None, None, 90.6844631350079, None, 92.1929947710159, None, 102.170387871008, None, None, None, None, None]"
CNCC(C)(C)CCO,"[83.8948157550286, 87.5186802300107, 80.3650776299873, 84.7450904500221, None, 89.5618495339887, 88.8828847960264, 98.3802335109823, 93.4762506760219, None, None, 94.0479113750411, 91.9263034460115, None, None, None, None, None, None, None, 97.5644718110087, None, 89.927059771994, None, 105.074499523024]"
COC(C)(C)CCN,"[81.5027514470042, 84.1238565400211, 84.2581434659674, None, 82.6536029530235, 80.4830493220104, 85.0092717389615, 93.8163605540193, None, None, None, None, None, None, None, None, 96.4073452150053, None, 89.7795951570096, None, 99.270668782017, None]"
CNC(C)(C)CCCCO,"[78.4568227610254, 80.76354584498, 80.9593286529851, None, 79.0178158070001, 86.3370807829977, 86.5535713879862, 85.4704908540098, 94.8210024630154, 90.2188514569707, None, None, 90.6650103560214, None, None, None, None, None, None, 92.1471866140245, None, 90.5802966410212, None, 92.1038884929912, None, 89.3867745230026, None, 102.245688950996]"
CNCC(C)(C)COC,"[81.6514710799854, 83.4260665319994, 78.8854114080134, 88.3896627220232, None, 84.1489568999934, 85.6763138060252, 83.8596752509747, 91.4337088810068, None, None, 92.1848371540365, 90.307330225997, None, None, None, None, None, None, None, 94.5141505620054, None, 95.563345609996, None, None]"
CN(C)C(=O)OCCN,"[91.3282873689875, None, 97.9710976429809, None, 98.3469755339949, 91.4613192769727, None, 88.3231467680128, 92.3561471109963, None, None, None, None, None, None, None, 90.6945032790182, None, 99.9559086099991, None]"
C[C@H](O)C1(C#N)CC1,"[None, None, None, None, None, None, None, None, 101.314465594993, None, None, None, None, None, None, None, None]"
C[C@@H]1COC[C@@H]1N,"[None, None, None, None, None, None, None, 99.7362804600186, None, None, None, 93.6933687900445, None, 92.2959062470414, None, None, 99.1734048870486, None]"
CNC1CC(COC)C1,"[83.3871609739906, 84.962208564009, None, None, 86.8102225689803, 84.9195379520097, 85.2678054470221, None, None, 91.5083824520322, None, None, 93.8803664720004, 90.8187500610256, None, None, 98.2208462249924, 93.2566225260057, None, 95.2194706780081, None, None, None, None]"
CN(C)C(=O)C1CC(N)C1,"[89.5461618090283, None, 92.0467851739927, None, 85.6989041300395, None, None, 89.0309769200449, None, None, None, None, None, None, None, None, 94.1746681930421, None, None, 91.1488197950483, 98.6124118410382, None, None, None]"
CNC1CC(CO)C1,"[81.5611097840352, 85.3261637840175, None, None, 87.1722952620292, 94.6785579200183, None, None, 91.6608671390396, None, None, 91.669024756019, 91.2498487440429, None, None, 97.5218011990095, 93.3676916190463, None, 103.601108391034, None, None]"
CN[C@@H]1CC[C@H](OC)C1,"[83.1807105130124, None, None, None, None, None, 82.941629583974, None, None, 90.890913595986, None, None, 93.8151055360225, None, 95.4667092240259, None, 96.0860606070317, None, None, 94.587569115034, None, None, 95.7459507290343, None]"
NCC[C@@H]1COC(=O)O1,"[88.6463139030173, 85.1473237190053, None, None, None, None, None, None, None, 98.9550317550292, None, 90.9950800900084, None, 98.8609054050172, None, None, 96.6809391390279, None]"
C=CC(C)(C)CCN,"[None, 95.7553633640106, 72.4697593920173, None, 70.783642708994, 81.2002921090187, 85.314868622046, 108.662595985025, None, 105.62294238903, None, None, None, None, None, None, 97.4935632940451, None, 89.3792444150217, None, 98.1355050010295, None]"
CC(C)C1CC(CO)C1,"[88.0897134199958, None, 87.7408184159849, None, None, 87.0593436419933, None, None, None, None, None, None, 95.3468550050075, None, None, None, 97.4973283479999, None, None, 97.5142710909928, 93.5415116119999, None, 103.73790535301, None, None]"
CCNCc1cccnn1,"[83.1681603330084, 83.527095480994, 74.2368247360146, 93.2359147289867, None, None, None, None, None, None, 100.456660792055, None, None, 90.9718622570314, None, 92.7878733030478, 73.7078346489234, None, 111.429910675065, 110.69886269002, 107.857501938025]"
CN1NN=C(CN)N1C,"[49.2807918059941, None, None, None, 89.9207846820099, 72.9516863040133, None, 46.9815988300205, None, 97.2023991179241, None, None, 65.2684661080429, 75.3268078690449, None, 99.7005124470376, None, 90.5213107950275, None, None]"
COC1(CN)CCOCC1,"[82.9115091519787, 85.8005605880325, 79.5530809840042, 87.3479977820136, None, None, None, None, None, None, 93.8584036570558, None, None, 89.4200325000257, None, 100.184321886029, None, None, None, None, None, None, None, None, None]"
ONCc1ccoc1,"[65.2408557120056, 60.3732683989533, 104.194104395964, None, None, None, None, None, None, 80.5313675149955, 85.8620564699843, None, 119.117523433989, 117.786576844996, 118.059543259985]"
N[C@@H](CO)C1COC1,"[None, None, 98.0388686149881, None, None, None, None, None, 100.247700295011, None, None, 92.6636265210048, None, 104.522291603027, 99.2217230800336, None, None, None, None]"
CCC[C@H](N)C1CCC1,"[88.3488746370192, 87.3875308489851, None, None, None, None, None, None, None, 99.9458684660245, None, None, 96.2655281810066, None, 97.0894474980309, None, None, 98.3576431870037, None, 97.0398742870134, None, None, 98.7441887310265, None, None, None]"
N[C@H](CO)C1CCC1,"[None, None, 98.2371614590225, None, None, None, None, None, 99.8373094090489, None, None, 92.6360161250388, None, 105.014886168032, 97.7207215520423, None, None, 98.7473262760186, None, None, None]"
NC[C@H](N)C1CCC1,"[87.9629566020305, None, None, None, None, None, None, None, 98.5634661390191, None, 90.3769837250352, None, None, 98.8816132020362, None, 97.1521983980152, None, None, 98.5684862110421, None, None, None]"
Cc1ccc([C@H](N)CO)o1,"[112.327248545011, None, None, None, None, None, None, 98.737913640971, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCC[C@H](N)C1CCC1,"[89.0755300590037, 86.6483252469966, 87.6604972640094, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCCc1cnc[nH]1,"[None, 126.151899323992, 80.6254938650075, 79.4526795439723, 112.822353145974, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1CC(O)(CO)C1,"[90.4943279080242, None, None, 101.320740684978, 89.346613946997, None, None, None, 99.7971488330076, None, 94.2185938230025, None, None, 103.929295598026, None, None, 104.521664093993, None, None]"
CNC(=O)[C@@H]1COCCN1,"[99.1859550670169, None, None, None, None, None, None, None, None, None, 92.3793649439021, None, None, 108.61427779204, None, 95.0939688779683, None, 94.7381712749748, None, 96.9369628109879, None, 92.0430201200022]"
N[C@@H](CO)C1=NC=CC1,"[None, None, 98.5164029639952, None, None, None, None, None, None, 99.8617822600227, None, None, 91.5981162390197, None, 104.403692402006, 114.040348115002, 116.066574676023, 75.5426709649993, None]"
C[C@@H]1CCNCCO1,"[None, None, None, None, None, None, None, None, 101.864163478997, None, None, None, 96.2121899160343, None, 91.0026101980251, None, 94.1533328870246, 93.4285599919997, None, 93.1122954560134, None]"
COC(=O)Cc1cn[nH]c1,"[None, 100.939842722047, None, 82.8983314630476, 104.24242258902, None, None, None, None, None, 98.3262677370472, None, None, 81.9432627649977, None, 114.239895977033, 109.811564964013, 118.225833145029]"
CNCC1(C)CC1,"[83.2604041560252, None, 88.1530918290141, 97.4897982400189, None, None, None, 91.2485937260461, None, None, 93.5264513960379, 90.2332841640413, None, 98.5640936480175, None, None, None, None, None, None]"
CNCCNC(=O)C(C)C,"[81.2893983870078, 84.4702415080383, 75.7886544930203, 98.2045309910336, 99.7795785810163, None, 85.7961680250079, 82.2124641259601, None, 91.8510023660233, None, None, 91.7041652600373, 91.7932715380263, None, 89.8078330620453, None, 105.996310244015, 89.3974421760114, None, None, None, None, None, None]"
CC(=O)OC[C@H](C)NN,"[None, None, None, 93.8345583149734, None, None, None, 67.2921826329986, 97.2249894420098, None, None, 96.311336337998, None, None, 100.543257034014, None, None, 78.7787348779974, 80.3136218920102, None]"
C[C@@H]1CN[C@H](CO)C1,"[None, None, None, None, None, 98.8797306750053, None, None, 100.165496616005, None, None, None, 90.2075562950349, None, 92.4471359160163, None, 92.2532356350065, None, 105.484262900024, 96.5052366190435, None]"
CCc1cc(NN)ccn1,"[None, None, None, None, 87.2557539589968, 65.1103338400141, None, None, None, None, 100.235777624006, None, None, None, None, 112.596449906045, 78.1054177210209, 81.5021239380058, None, 113.39903391698, 105.139132949968]"
CN(CC1CCC1)C(=N)N,"[81.4387455289874, None, 79.2845071320045, None, None, None, 92.7395551099914, None, 100.545767070008, None, 88.3890352129891, None, None, 88.8866498500169, None, 95.9097305780132, None, None, 97.4308123939895, None, None, None, 95.8601573670313, 99.8523696250109, None]"
CC[C@]1(C(=O)O)CCCN1,"[90.8564006010375, None, None, None, 110.284706749996, None, None, None, None, None, 99.4237809780228, None, None, 98.0696165560175, None, None, 97.4339499390172, None, 96.544769686015, None, 91.9733666209997, None, 93.9914355650053]"
CN(C)C(=N)C=C(N)N,"[78.1612660219869, None, None, None, 111.882344664029, None, 105.570231633021, None, 89.5122763230425, None, None, None, None, None, 91.7449533450413, 109.87557088203, 87.4634594380431, None, None, None]"
CNCc1cnc(C)[nH]1,"[83.5126627740304, 71.3082402330249, 104.043502236023, None, None, None, 109.389878915972, None, None, 92.1942497890127, None, None, None, 82.5770468550027, None, 115.491776432012, 89.3447314200374, None, None, 92.0938483490165]"
C1=C2COCC[C@@H]2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.973591103017, 81.2937909499967, None, 94.7569965449986, None, 99.0221752180024, None, None, 97.5826695719985, None, 97.5487840860127, None, 83.3884159919874, None]"
Cc1cc(C2CC2)n[nH]1,"[110.851974885991, None, None, 116.163211061993, None, None, None, None, None, None, 89.2587626870048, None, None, 118.961273693027, None, None, None, None, None, 101.43118226902]"
Cc1cc(C=O)cnc1N,"[106.316339834099, None, None, 103.414110709078, None, None, None, None, 110.545750494122, None, 91.2598888881246, None, None, 112.152801043131, 89.8894092321247, 106.200878178105, 98.4737323521386, None]"
Cc1cnc(C=O)c(N)c1,"[104.297015872025, None, None, None, 99.5994834979716, None, None, 113.75671404704, None, None, None, None, None, 106.935691217033, None, 98.834550027048, None, 111.820221273043]"
Cc1cc(C=O)c(N)cn1,"[101.473852880983, None, None, 102.422646489013, None, None, None, None, None, None, 89.6220903980149, None, None, None, None, None, None, 104.886246823]"
Cc1ccc(C=O)nc1N,"[105.43343467101, None, None, None, 94.8881459260242, None, None, None, 108.345076431042, None, 88.240943089042, None, None, 110.656192078021, 114.86301241403, 92.1158111640324, 96.7549852010193, None]"
Cc1ccc(N)nc1C=O,"[105.894026277024, None, None, None, 107.433305854025, None, None, 93.5220588330133, None, None, 88.0752807130322, None, None, 110.649916988001, 112.117033030007, 96.6301109100136, None, 91.8008016460073]"
Cc1c(N)ccnc1C=O,"[104.958410357996, None, 107.770905696029, None, None, None, None, 92.1289888529992, None, None, 88.8057011890429, None, None, 97.6190650940136, None, 112.850591051045, 106.38222827904, 91.8133518260113]"
Cc1cnc(C=O)cc1N,"[106.158835074997, None, None, None, 95.2596312539781, None, None, None, 109.516008225011, None, 89.1646363369928, None, None, None, None, 114.541100297022, 98.0451437050079, None]"
Cc1c(N)cncc1C=O,"[102.595838972969, None, 106.301907127028, None, None, None, None, 95.7120652430129, None, None, 89.7469646890207, None, None, 91.8177443890002, None, 105.553288890028, 104.916994764029, 86.7173512370007]"
Cc1ccnc(C=O)c1N,"[104.89252191302, None, None, None, None, 98.9606793360149, None, None, 114.147652154017, None, 90.3600409820423, None, None, 111.56294258305, 107.343572067038, None, 103.687077124031, None]"
Cc1cc(N)nc(C=O)c1,"[103.421013308025, None, None, 108.037597020998, None, None, 94.3033075380027, None, None, None, 91.4217862100012, None, None, 112.427649985007, 97.8443408249799, None, 92.1986423520016, 115.000436885004]"
Cc1cc(C=O)c[nH]c1=O,"[108.740407100971, None, None, 103.980751336003, None, None, None, None, None, None, 87.1798253700102, None, None, 110.440328981995, 90.2433243080159, 111.560432547021, 98.3827435470116]"
Cc1cc(C=O)ncc1N,"[104.821613395985, None, None, 97.5230562170063, None, None, None, None, 109.482750248023, None, 90.9762548200203, None, None, 113.425389295021, 92.1766795370214, 106.078513923022, 93.3557689480408, None]"
CC(C)N[C@@H]1CCNC1,"[81.3684645209865, None, 80.9806639590025, None, None, None, None, None, None, None, None, None, 89.9414924790289, None, None, None, 92.3812474710043, None, 95.8758450920274, None, 89.3102184250176, None, 90.9881774910258, 88.3676999070073, None]"
NCCC1(O)CCC1,"[88.3137341330366, 84.9948390319979, 89.465213147983, 101.653947963992, None, None, None, None, 99.4231534690244, None, 89.8737215070217, None, 99.331537155006, None, 103.778065929016, None, None, 101.846593227005, None, None, None]"
Cc1c(C#N)ccnc1N,"[107.505469389022, None, None, None, None, None, None, None, 108.721581831019, None, 88.6074083450085, None, None, 115.055030168008, 106.84030984906, 97.8317906450115, None]"
C#CC1COC1,"[None, 125.76974634303, None, None, None, None, 131.796342779045, 88.4436284960297, None, None, None, None]"
CNCCN1CCNCC1,"[82.1522232620052, 81.5391469689836, 72.5632582330309, 79.617714411055, None, None, None, None, None, None, 91.4468865700448, None, None, 93.0658597900237, 88.6965146230332, None, 90.8099649350477, None, 91.5021073620481, None, 91.527207722056, None, 94.6189445650262, None, None, None, None]"
N[C@@H]1CO[C@@H](CO)C1,"[None, None, None, None, None, None, None, None, 100.211932281995, None, None, 92.5588325180197, None, None, 94.0805418429944, None, None, 98.8439626620243, None]"
COc1ccnc(C=O)n1,"[87.5456631170139, 108.284208058017, None, None, None, None, 91.2592613789835, None, None, None, None, None, None, 115.434673113013, 107.186694817006, None]"
CCN[C@@H]1CCOC1,"[82.8217753649912, 82.7834973159809, None, None, None, None, None, None, 100.425912851025, None, None, 90.6449300680364, None, 92.7483402360049, None, 97.406967052014, None, 92.0750230790284, None, 92.0932208400181, None]"
C[C@H](O)c1ccon1,"[None, None, None, None, None, None, None, None, 102.355503026005, None, None, None, 104.932054980027, 120.122792851983, 117.534318226991]"
CN(C)/C(N)=C/N=O,"[None, None, 101.096092463045, 106.195230597012, None, 68.6438370189747, None, 89.7149617300301, None, None, None, None, None, 76.0873487770509, None, None]"
COCC(C)(C)C(=O)C=O,"[85.3807570669867, None, 71.8115024510028, 78.436114964042, None, None, None, 72.477289500034, None, 95.9649513700165, None, None, 96.1751668850564, None, None, None, None, None, None, None, 86.6301274860069]"
COCCC(=O)C=O,"[90.7164660939984, 84.7689357919975, 78.4254473109976, None, None, 73.1474691119827, None, 96.0866881160301, None, None, 93.4015771050321, None, 88.4888091440226, None, 87.6090415259966]"
Cc1c[nH]cc(C#N)c1=O,"[109.489025337972, None, None, None, None, None, None, None, None, None, 89.5913424570212, None, None, 112.34983886899, 92.9058449950353, 113.084024399027]"
Nc1ccn(CCO)c1,"[106.876077862006, None, None, None, 72.7571585140051, None, 98.0627139569992, None, None, 85.6857264410014, None, 130.984973642025, 117.713158292003, None, None, 96.6997644090161, None, 105.137250423008, 111.43367572902]"
C[C@H](O)CCC1CCCC1,"[None, None, None, 88.7448328160182, 82.8826437380159, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=CC1COC1,"[None, 84.3434846900016, None, None, None, None, 88.7824833560302, 89.3415938750097, None, None, None, None]"
NC1(CO)COC1,"[93.950647480037, 85.9768906170154, 98.2264938060138, None, None, None, None, 100.372574586017, None, 92.8895297610051, None, None, None, None, None, None]"
NCC1(O)COC1,"[91.1199543810142, 85.9317099689868, 103.099728699945, None, None, None, None, 99.5549303590127, None, 92.6542138860285, None, None, None, None, None, None]"
CCC(C#N)(CC)CO,"[None, 79.7614139719776, None, None, None, None, 76.7763536590235, 95.530715142007, None, None, None, None, None, None, None, None, None, None, 93.6833286460342, None, 102.745813624018]"
Cc1c(CC#N)cnn1C,"[112.435807602058, None, None, None, None, None, None, None, 95.837567043017, None, 89.2813530110548, None, None, 81.3201463280372, None, 115.505581630048, 93.2898805030644, None, None]"
COCn1cc(C=O)nn1,"[87.1515874650458, 83.5001125940264, 106.181425399012, None, None, 105.607882173033, None, None, None, None, 99.4444887750419, None, None, None, None, 121.672740082029, 91.9062231580265]"
CC(=O)C1CNC1,"[85.8733516319201, None, 84.8599245969819, None, None, None, None, 94.7971571210043, None, None, 90.0638567340053, None, None, 94.1244674729548, None, None]"
COc1cc(=O)[nH]cc1N,"[None, None, None, None, None, None, None, None, 106.626329279994, None, 98.2597517829655, None, None, None, 84.5518176780107, 113.125439992993, 83.2007908009974, None]"
C=COCCNO,"[None, None, 67.480435332987, 84.2732036820007, 70.9085169999997, 63.8377455879811, 115.810551004027, None, 108.643143206003, 96.3703221840274, None, 93.1311207260016, None, 80.1234866650265, 72.4226962169934]"
CCO[C@H](CN)CO,"[86.7926523170246, None, None, None, 87.6234742330315, None, 97.0750147910317, 101.283717654035, None, None, 92.8945498330281, None, None, 88.2384330530483, None, 99.6772946140248, None, 92.0229398320172, None, 104.325253777025]"
CN[C@H](CO)CC(C)(C)C,"[83.7184857260101, None, None, 98.0457712140063, None, 83.7184857260101, 83.4963475400003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1ccc(N)cc1=O,"[None, None, None, None, None, 108.221457158033, None, None, None, None, 101.472597863058, None, None, None, None, None, None, 97.5945922430397, None, 115.397022573001]"
O=C(O)CC1COC1,"[None, 112.466555543016, 94.420024212029, 87.5299753920179, None, None, None, None, 112.585154744002, None, None, None, None, None, None, None]"
CN1CC[C@@H]1CO,"[82.8795061929525, None, None, None, None, None, None, 92.6058956930079, None, None, 94.0152809070165, None, 101.543506379986, None, None, 91.4562992049854, None, None]"
CC[C@@H]1CC(=O)C[C@@H]1CO,"[89.0422720819807, None, None, None, None, None, None, None, 95.4980846739824, None, 99.1307342750136, None, None, 96.7825955969853, None, None, 90.9850399459981, None, 91.1456822499849, None, None, 93.4323250460258, None, 103.031957728009]"
NCC1CC(C(=O)O)C1,"[None, 82.6799583309926, None, None, 95.002980072984, None, 110.975594158999, None, None, 97.7408018399916, None, 90.4359695709932, None, 97.3555113140013, None, None, 90.626732307011, None, None, None]"
CNC1(C)COC1,"[82.8776236659929, 85.2025445110086, 85.5564595870068, None, None, None, None, 91.6119214370205, None, None, 94.006495781003, 100.043132360993, None, None, None, None, None, None]"
CNC(=O)CC(=N)N,"[None, 101.399179309994, None, 85.7679301200079, 94.2010235709756, None, 99.9759888980198, 92.4383507900028, None, None, 108.870301464, None, None, 95.2652788349995, 103.560947815029, None]"
Cc1cn(CCO)nc1N,"[111.166356894982, None, None, 83.9406239119487, None, 99.5354775799905, None, None, 111.011362172016, None, 89.6678985550419, None, None, 117.642877284002, None, None, 93.2208545130247, None, 106.061571180029, 89.4482704050257, None]"
COCCCC(=N)N,"[86.635775066957, 87.7853715550151, 87.3185048590167, 86.5102732669885, 96.3935400170045, None, 103.64503402103, 94.6710278120017, None, None, 93.8872690710186, None, 97.1929864830192, None, 92.1672669020095, None, 95.5627181009976, 104.066720069, None]"
Cc1nnc([C@H](C)O)o1,"[None, None, None, None, None, None, None, None, None, 91.9419911710432, None, None, None, None, None, None, 106.483884737033]"
CCc1nnc(CO)n1C,"[79.5480609120169, 109.994797591979, None, None, None, 108.036969512, 84.9753862529044, None, 85.345616563004, None, 99.4846493510118, None, None, 86.8397154920128, None, 81.5203216990311, None, 104.595082647022, 94.0460288480102, None, None]"
NCCNC(=O)NN,"[None, None, None, 97.7671572179964, None, 79.8567953399864, 75.2119737220138, None, None, None, None, None, None, None, None, None, None]"
Cc1cnc2ccoc2c1,"[104.089310392979, None, None, None, None, None, None, None, None, None, None, 88.9757561280416, None, None, 106.296259546007, None, 117.171618025015, 112.613392649038]"
CCc1ncc(CO)o1,"[78.5515766200002, 110.949238780959, None, None, None, 108.122310735998, 79.9917097750025, None, None, 101.005731167024, None, None, 86.1977737849927, None, 117.190443295003, 80.78613616903, None, 104.017774367017]"
CN(C)C(=O)n1ccnn1,"[None, None, 97.7878650150511, None, None, None, None, None, None, None, 93.5264513960379, None, None, None, None, None, 121.466917130014, 118.693327350061]"
CCC1(N)CCNCC1,"[89.81787320602, 78.704688816006, 85.9404950950002, None, None, None, None, None, None, 99.1068889330025, None, None, 95.9549112260061, None, 100.097098134999, None, None, None, None, None, 93.9845329660228, None, None, None, None]"
Cc1cc2nccnc2[nH]1,"[111.217812632994, None, None, None, None, None, None, None, None, None, None, 87.226888545034, None, None, 118.698974931011, 107.314079144005, 107.918370311014, None]"
N#C[C@H](CO)CCO,"[None, None, None, 97.2513448200146, None, 89.7601423780231, 97.452147700007, None, 95.4114884320227, None, 105.183686089034, 98.2246112790185, None, 95.5225575250276, None, 105.512500805024]"
C[C@H](O)C1CN(C)C1,"[None, None, None, None, None, 80.6123161760051, None, None, 100.865169151022, None, None, None, 104.131981005049, 99.4539014100181, None, None, 91.7769563040319, None, None, None, None]"
CON(C)C(=O)C[C@H](C)O,"[55.3098982780387, 62.2652080340278, 75.9925949180404, 78.6883735820115, None, 91.6100389100609, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C[C@H](O)n1ccnc1,"[None, None, None, None, None, None, None, None, None, 91.3477401480098, None, None, 119.106228272017, 115.794863279031, 114.865522450023]"
CN1CC(C#N)C1,"[81.9338501299858, None, None, None, None, None, None, 93.3645540740186, None, None, None, None, 93.1122954560134, None, None]"
CC(C)[C@H](C)[C@H](N)C(=O)O,"[87.6115515619546, None, None, None, None, None, None, None, 110.278431659976, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC1(N)CC1,"[89.2418199439763, 86.9539221299741, None, 89.0736475319728, 95.5175374530046, None, None, None, 100.053172505003, None, None, 97.0474043949944, None, 96.6796841210311, None, 96.3383192250369, None, 95.4453739180085, None, None, None, None, None]"
O=C(O)COC1CNC1,"[None, 109.281947367995, 88.5339897920512, 77.9780333940215, 90.1410403409888, None, None, None, None, None, 85.3016909330079, None, 97.7175840070145, None, None, 93.6092825840071, None, None]"
CNc1nccc(C#N)n1,"[93.0758999339983, 112.379959300985, None, None, None, None, None, None, None, None, 91.844099767005, None, None, 104.337803957029, 105.503715679046, 116.586152127995]"
CC(C)[C@@H]1ON1C,"[87.7069329299635, None, None, None, None, 68.4072661259655, None, None, None, None, 93.3080782640185, None, None, None, None, None, None, None]"
C[C@]1(CN)CCC(=O)N1,"[None, None, None, None, None, None, None, None, None, 100.309823686033, None, None, 91.2912643380097, None, 98.3118350300123, None, 96.209679880005, None, 93.9675902230299, None, 109.448864762037]"
C[C@H](O)[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.1967598250421, None, 94.2160837870445, 91.8026841730383, None, 96.5014715650173, None]"
CC(C)(CN)OCCO,"[87.5531932250306, None, 78.2629224800512, 88.1486992660609, 87.807334370031, 86.8095950599818, 84.820391530046, None, None, None, None, None, None, None, 90.023068649037, None, 102.850607627039, None, 94.7814693960439, None, 94.4808925850537, None, 104.364786844068]"
COCC[C@H](N)CO,"[86.4061067730375, 85.538261826017, 87.3498803090089, None, None, None, 98.5741337919921, 95.3750929100076, None, None, 93.5534342830054, None, 98.8376875720045, None, None, 102.633489513016, None, 92.8681944550233, None, 107.607753356013]"
NC[C@H](CO)C1CC1,"[89.4087373380185, None, None, 98.501970256996, None, None, None, None, 99.2951416330266, None, 91.7775838130303, None, None, 91.3188747340113, None, 104.537979328023, 104.452010595026, None, None, None, None]"
Cc1c(N)ccnc1CO,"[105.162350782945, None, 108.107250519965, None, None, None, None, 97.3122131929679, 89.8310508949867, None, 89.5279640480029, None, None, 97.3266458999671, None, 113.358245831976, 106.767518804959, 80.0073974999629, None, 106.146912403992]"
CC[C@H](N)n1ccnc1,"[91.1337595790506, None, None, None, None, None, None, None, None, 100.411480144026, None, None, 97.8355556990377, None, None, 102.490417461021, None, 118.121039142044, 115.249557958052, 115.282188426041]"
C[C@@H]1NCCC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 103.074628340008, None, None, None, 95.1774275750072, 94.0541864649896, None, 98.1179347490025, None, 96.825893717983, None, None, 95.2935167399995, None, None]"
CC(C)(CN)CCC#N,"[87.0856990199625, None, 79.0372685860224, 87.5224452840012, 88.1386591220149, 83.0853291450036, None, None, None, None, None, None, None, None, 90.6756780089944, None, 98.7774467080139, None, None, None, 90.2565019970183, None]"
C[C@H]1CC(N)C[C@@H](C)N1,"[None, None, None, None, None, None, None, None, None, 100.75284504002, None, None, None, 99.4357036490284, None, None, 100.055055032034, None, 99.4965720220174, None, None, 100.747197459034, None, None, 95.2527286550311]"
C[C@H](N)[C@@H]1CCCNC1,"[None, None, None, None, None, None, None, None, None, 100.07890037401, None, None, None, 98.4285517040387, None, None, 96.4933139480379, None, 98.9995848940237, None, 90.6951307880167, None, 96.0973557690389, 89.4758808010274, None]"
C#CCCCCNN,"[None, 124.918844139074, 78.3150057270981, 88.8948074671033, 81.0559650390978, 66.9665054621075, 67.0298838711258, None, 88.5013593240979, None, 98.6732802140985, None, 97.2682875631145, None, 88.9581858761216, None, 78.0972601041128, 79.3773784641268, None]"
CC(=O)NCCNN,"[93.2603875800319, None, 98.0313385070071, 97.6824435029962, 75.8652105910054, 68.3896958740099, 65.5006444380274, 97.3617864040211, None, None, 103.396540457051, 90.1165674900149, None, None, None, 76.7456057180298, 77.9428928900388, None]"
COCC(=O)CC(C)(C)C,"[83.2145959990339, 77.4302180370134, 76.9897067189842, None, 82.4559376180231, 77.3279340699863, 85.0877103640131, None, None, 95.2935167400709, None, None, 81.1375412089275, None, 89.2863730830421, None, 101.251087186011, None, None, None, None, None, None, None, None]"
NC[C@H](O)c1ccoc1,"[90.847615475024, None, None, None, None, None, None, None, None, 99.569363066012, None, 92.5927180040054, None, None, 105.230749264022, 117.515492957003, 117.918981244019, 118.088408674019]"
C[C@@H]1NCCOC1(C)C,"[None, None, None, None, None, None, 85.7133368369674, None, None, 99.5543028500143, None, None, None, 94.0548139740237, 91.6301191980102, None, 94.5310933049983, None, None, None, None, None, None, None]"
CCOC(=O)C[C@H](N)CO,"[90.2646596140334, None, 101.228496862032, None, 94.1200749100016, None, None, None, 98.3915286729895, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN[C@@H]1CCC[C@H](N)C1,"[83.3746107940222, None, None, None, None, None, None, None, None, 90.1705332640213, None, None, 93.6983888619961, None, 97.7276241510249, None, 96.9262951580148, None, 97.7276241510249, None, None, 98.9362064850054, None, 98.2271213150122, None]"
C=CCn1cncc1N,"[None, 93.3030581919598, 51.7481571940068, None, None, None, None, None, None, 109.920751529987, None, 105.604117119007, None, None, 114.642129246017, 115.079503019018, 79.2493666280219, None]"
C[C@@H]1CC[C@](C)(N)C1,"[None, None, None, None, None, None, None, None, 101.092327409019, None, None, None, 95.3242646809932, None, 95.6411567260135, None, 101.310073032004, None, None, 99.2355282779988, None, 95.8733350559981, None]"
C[C@@H]1CCCN[C@@H]1CO,"[None, None, None, None, None, None, None, 96.5133942359872, None, 99.3208695019973, None, None, None, 97.5192911630158, None, 97.9805102780284, None, 91.8384521860193, None, 93.9198995390076, None, 92.3348118050145, None, None]"
CNCCc1cncn1C,"[82.8945664090215, 84.1414267920124, 69.2581683299931, None, None, None, None, None, 82.05935192999, None, 92.1170661820292, None, None, 93.190106572031, 90.0977422200268, None, 87.0913466010195, None, 115.076365474026, 115.134723810986, 95.0682410090332, None, None]"
CCc1ccnnc1N,"[78.3143782178857, 101.589314536977, None, None, None, None, None, 107.701879705954, None, 98.8715730580259, None, None, 86.1325128490148, None, 110.824364490025, 108.549016856026, 96.0797855170119, None]"
C[C@H](CCCO)NN,"[None, None, 88.1938799140182, 85.3600492700033, 95.9398510100085, None, 65.4002429980312, 100.360024406013, None, None, None, 93.6130476379976, None, 94.9885473660204, None, 88.9255554080257, None, 104.275680566008, 76.3835330250165, 79.0253459150168, None]"
CC[C@](C)(CN)CO,"[87.9742517640019, None, None, None, 90.231401637046, None, 98.5866839720318, 99.5906983720295, None, None, 96.2705482530296, None, 99.7375354780511, None, None, 91.1827052810341, None, 98.4034513440307, None, 92.0041145620291, None, 104.738782208051]"
CCCc1nccnc1N,"[88.0959885100513, 76.6935224710186, 97.6836985210287, None, None, None, None, None, 107.320981743024, None, 100.055682541068, None, None, 95.6442942710413, None, 85.9153947349923, None, 108.317466034933, 106.916238438047, 95.2200981870422, None]"
CCON1CCNCC1,"[89.8354434580113, 54.703724583964, 54.703724583964, None, None, None, None, None, None, 101.210299100971, None, None, 93.7818475589994, None, 94.0002206910188, None, 91.6238441080261, None, 94.7739392880272, None, None, None, None]"
C[C@H](O)[C@H](O)NCCO,"[None, None, None, None, None, None, 80.22890817701, 97.2569924010003, 100.280958272035, None, None, None, 103.732885281023, None, 102.159720218035, 95.1736625210168, 90.6813255900158, None, 92.9202777020345, None, 102.740166043032]"
CC[C@H](O)[C@H](N)C(C)C,"[89.3616741629947, None, None, None, None, None, 87.3178773500183, None, 101.337683428006, None, None, 97.3322934810242, None, None, 106.083533995009, None, 99.9395933760047, None, 93.9569225700211, None, None, None, None, None, None]"
C[C@]1(CO)CCN1,"[None, None, 99.2405483499861, None, None, None, None, 102.36742569701, None, None, 92.0172922509958, None, None, 101.094209936014, None, 94.1709031390159, None, 95.4943196200276]"
CC(C)CC[C@H](N)CO,"[87.1139369249625, None, 85.2176047270062, 88.8364491299653, None, None, None, 98.5829189180056, None, None, None, 94.5229356880189, None, None, None, 96.7010194270129, None, 97.1302355829993, None, None, 100.165496616005, None, 93.0043639080006, None, 105.119052662019]"
C[C@@H]1C[C@H](N)CC[C@@H]1O,"[None, None, None, None, None, None, None, None, None, 99.2788263990321, None, None, None, 98.1712730140462, None, None, 99.4714716620451, None, 97.5293313070261, None, 97.9365846480323, None, None, None]"
CC1(C)C[C@@H]1C(=N)N,"[None, None, None, None, None, None, 102.387505985031, None, None, None, None, None, None, None, 107.272663550039, None, None, 96.0126420540387, 101.174531088026, None]"
Cc1ccc(N)nc1C#N,"[107.200500015007, None, None, None, 108.458655560041, None, None, None, None, None, 88.5183020670551, None, None, 111.01198968105, 112.398784571045, 97.5726294280595, None]"
CNc1cc(C#N)ncn1,"[89.4150124280027, 109.160838131016, None, None, None, None, None, None, None, None, 92.2231152029399, None, None, 100.45226822903, 114.991651759026, 107.05805547201]"
CN(C)[C@@H]1CC[C@H](N)C1,"[78.397836914996, None, None, None, None, None, None, None, None, 91.9382261170171, None, None, None, None, None, None, 96.1444189439914, None, 95.097106422996, None, None, None, None, 96.5184143080102, None]"
CCN[C@H](CC)CCN,"[80.8011963850276, 81.4406280559827, None, None, 88.1392866309776, None, 79.6948980180028, 85.1209683410005, 100.027444635997, None, None, 88.8057011890073, None, 91.5573281540157, None, 96.0622152650206, None, 98.6431597819962, None, None, 95.9831491310062, None, 89.5787922770172, None, 97.1176854029953, None]"
Cc1cc(NC(C)C)no1,"[111.652048861004, None, None, 108.442340325975, 81.3075961479975, None, None, None, None, None, 90.2376767270302, None, None, 119.774525357007, 94.4313193740005, 92.9165126480084, None, None, None, None, None, None]"
C[C@@H]1CNC[C@@H]1N(C)C,"[None, None, None, None, None, None, 78.1982890530361, None, None, 99.0849261180223, None, None, None, 89.3177485330342, None, 90.3167428610446, 89.1997768410111, None, None, 92.021057305022, None, None, None, None, None]"
CC(C)[C@@H]1CCNC1=O,"[87.0612261689886, None, None, None, None, None, None, None, None, None, None, None, 94.8021771930272, None, None, None, None, 95.4246661210251, None, 91.3558977650248, None, 108.047009656046]"
Cc1c[nH]c(C)c1C(N)=O,"[105.957404686006, None, None, None, None, None, None, 96.4531533720323, None, None, 88.5289697200639, None, None, 118.507584686031, 91.6194515450372, 85.9894407970193, None, None, None, None]"
Nc1ccc(CCO)cn1,"[108.403434768037, None, None, None, 105.158585729026, 76.0427956380207, 96.7192171880026, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N[C@H](O)C1CCCC1,"[None, None, None, None, None, None, None, None, 99.9038253630236, None, None, None, 94.5674888270134, None, None, None, None, None, None, None, None]"
C[C@@H]1Cc2cnccc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 100.784847999011, None, None, None, 85.4604507099995, None, 105.837550467024, 105.454142467993, 113.198858546022, 90.3261554960208]"
CCc1oncc1N,"[None, 109.892513624987, None, None, None, None, 108.596707540013, None, 99.7908737430234, None, None, None, None, 115.287836007027, 86.3490034540033, None]"
C#C[C@H](N)CO,"[None, None, None, None, 99.5863058090049, 131.411679762017, None, 102.766521421001, None, 93.7241167310025, None, None]"
CCO[C@@H]1C[C@@H]1N,"[88.5126544859981, None, None, None, None, None, None, 101.150058237016, None, None, 94.6421623980389, None, None, 107.144024205042, None, None, 92.8211312800351, None]"
CO[C@H](CC#N)C(=O)O,"[None, None, None, None, None, None, None, 110.987516830005, 97.0668571740166, None, None, None, 94.4670873870172, None, None]"
O=C(O)[C@H](O)C1CCC1,"[None, 109.850470521987, None, None, None, None, None, None, None, None, None, None, 97.4916807670142, None, None, 98.5182854910261, None, None, None]"
CCOC1(C(=O)O)CCC1,"[88.0188049030321, 82.9353544939542, 79.6779552749029, 89.4727432559996, None, 112.012239027022, None, None, None, None, 101.446869994016, None, None, 94.8937935070456, None, None, None, None, 99.70176746507, None, None, None]"
CNCC(=O)c1ccco1,"[86.2341693070435, 77.3844098800577, 78.6256226820273, None, 105.398921676025, None, None, None, None, None, 91.1814502630729, None, None, 96.5661049920325, 70.5671521040768, None, 119.377939669045, 118.678267134063, 117.773399156065]"
Cc1c(O)c[nH]c(=O)c1C,"[101.235399461015, None, None, None, None, None, None, None, 106.233508646023, None, 88.7611480500484, None, None, 74.6578832750216, 112.977975378045, None, None, None, None]"
CN(C)/C=C/N,"[60.5728162609846, None, None, None, 98.9537767370324, None, None, None, None, None, None, None, 104.544254418043, 76.9257008010031, None]"
CO/N=C/C(N)=O,"[64.5512233210346, 55.2389897610394, None, 97.8801088379966, None, None, None, None, None, None, 117.256959249049, None]"
CC1(C)CN[C@H]1CO,"[88.7266350549929, None, None, None, None, None, 95.8287819170036, None, None, None, None, None, None, None, 95.857647331002, None, 94.8291600800305, None, 89.7971654090009, None, 105.634237551002]"
CC[C@H](O)c1ncc[nH]1,"[91.0283380670315, None, None, None, None, None, None, None, None, 98.433571776026, None, None, 98.2020209550399, None, None, 102.999954769018, 115.751565158033, 119.035319755018, 93.6958788260381]"
CC(C)n1cnc(CO)c1,"[83.5076427020074, None, 80.4284560390413, None, None, None, 105.310442907035, 86.0283463550281, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(N)cnc1CO,"[104.580022430988, None, None, 106.706022923043, None, None, None, 98.7793292350091, 86.4832903800209, None, 90.4591874040416, None, None, 111.450618472049, 92.0693754980426, None, 106.882980461059, 78.9174143670396, None, 105.555171417023]"
COCC1(N)CCCCC1,"[84.9923289960043, 87.2105733110039, 80.152352079025, 88.4888091440226, None, None, None, None, None, None, 95.355640131021, None, None, 94.4808925850537, None, 101.853495826024, None, None, None, None, None, 98.1091496230247, None, None, None, None, None]"
CC(C)C1=CCC(=O)O1,"[None, None, 107.933430527011, None, None, None, None, None, None, None, None, None, 82.3743614480507, None, None, None, 117.219936218036, 75.6826054720383, None]"
C/C(NN)=C1/C=CN=C1,"[None, 88.3538947090065, 52.7709968640283, None, None, None, None, None, None, 84.2524958850173, None, None, 75.4504271420182, 79.6597575140202, None, 113.815072384036, 113.284199770021, 108.114153119019]"
C[C@@H](O)[C@@H](N)C(C)(C)C,"[None, None, None, None, None, 82.05935192999, None, None, 99.6339964930271, None, None, None, 105.257104642027, None, 98.8640429500449, None, 98.4517695370157, None, None, None, None, None, None, None, None]"
COc1n[nH]c(C(=O)O)n1,"[72.1974204859915, 111.398535224966, None, None, None, 111.960783288902, None, None, None, None, None, None, None, 103.006857367965, 114.926390822977]"
NCc1[nH]cnc1C=O,"[75.9122737660292, 108.82010074402, None, None, None, None, 107.389380224029, None, None, 104.491543662033, None, 79.318392618026, None, 98.7711716180297, 115.647398664011, 91.6884775350412]"
O=C1C[C@H](CCO)CN1,"[None, None, None, None, 87.1635101360157, 95.3437174599798, None, None, None, 94.6892255729914, None, None, 98.5126379100047, None, 93.2302671480009, None, None, 92.0342349940244, None, 107.699369669996]"
C[C@H]1NC(=O)C[C@@H]1CN,"[None, None, None, None, None, None, None, 87.1428023389966, None, 101.065972031014, None, None, None, 108.741662119039, 94.3553907850495, None, None, 90.2954075550271, None, 98.6582199979939, None]"
C[C@H]1C(=O)NC[C@@H]1CO,"[None, None, None, None, None, None, None, 95.3211271360011, None, 101.077267193022, None, None, None, 108.931797345987, 92.1892297170254, None, None, 93.651953196042, None, 103.165617145028]"
CC[C@H]1NC(=O)C[C@@H]1CN,"[90.3556484190177, None, None, None, None, None, None, None, 87.3266624760318, None, None, None, None, 98.32689524601, None, None, 109.11879502805, 94.3597833480384, None, None, 91.0170429050243, None, 98.8458451889125, None]"
CC(=O)NCC(C)(C)CN,"[88.7448328159826, None, 99.8831175659689, 99.9515160470102, 83.2233811250117, None, None, None, 88.8100937519962, 97.2852303060004, None, None, 109.186565999986, 91.0383782110061, None, None, None, None, None, None, None, 91.3138546619883, None, 98.3808610200164, None]"
COc1ccnn1C,"[None, 107.723842521005, None, None, None, None, 84.3918028830223, None, 97.8386932440298, None, None, 119.150153902014, 114.627696539017, 93.3563964570392, None, None]"
Cc1cc(CN=C=O)no1,"[113.343813124977, None, None, 99.1947401929947, 82.7533768840213, None, None, None, None, None, 90.4359695710289, None, None, 120.297240354007, 82.5594766030114, None]"
NC(N)C1CC1,"[83.4122613340342, None, 91.0013551799926, None, None, None, None, None, 88.5277147020314, None, None, 106.46066690402, None, None, None, None]"
CCO[C@H](CC#N)OC,"[88.1631319730244, 87.2620290490166, None, None, None, None, None, 85.8677040510413, 101.868556042021, None, None, 93.7956527570359, None, None, 95.0142752350268, None, 95.9649513700165, None, None]"
Cn1nc(N)cc1CO,"[None, None, None, 110.088923941991, None, None, 106.269904168002, None, None, 91.7468358719652, None, None, 90.0563266259887, None, None, None, None, 104.525429148019]"
CCn1ccc(C(C)C)n1,"[84.1100513420203, 94.4319468829989, None, None, None, 104.43004778001, 78.271080096995, None, None, None, None, None, None, 90.8714608170352, None, 117.407561409026, 118.473699200009, 85.8269159660373, None, None, None, None, None, None]"
CCn1ccc(CCN)n1,"[84.145819355037, 94.0755217709714, None, None, None, 106.937573743993, 72.2884092910115, 86.8811310860152, None, None, 101.206534046981, None, None, 90.8946786500122, None, 117.490392597031, 118.745410597037, 88.8069562070041, None, 91.1739201549849, None, 97.9434872469792, None]"
COCc1cc(N)nn1C,"[86.1306303220196, None, 105.846335592966, None, None, 110.858877485009, None, None, 79.9289588749826, None, 96.5811652079945, None, None, None, None, 120.102712563998, 89.8505036740089, None, 91.5924686579983, None, None]"
CCn1nc(N)cc1CO,"[83.1461975179925, None, None, None, 109.933301710027, None, None, 106.503337516019, 83.6356545380052, None, 101.199631447927, None, None, 90.0199311040449, None, 90.1648856830356, None, 118.99829672404, 84.5649953670131, None, 105.837550467024]"
CO[C@H](CC(=O)O)C(N)=O,"[None, None, None, 95.4673367330244, None, 112.261987608998, None, 104.211047138993, None, None, None, None, None, None, None, None, None, None]"
O=CNCC(=O)C1CC1,"[None, 102.876963005043, None, 80.0400279679875, None, 99.219840552967, None, None, None, 93.872208855021, 113.142382736022, 80.2238881050227, None, 103.916117909024, None, None, None, None]"
CCN1CC(=O)CCC1=O,"[84.0504379869568, 94.9527793529681, None, None, None, None, None, None, None, None, 100.707036883029, None, None, 92.9968338000196, None, 77.8519040850189, None, 89.714334220996, None, 94.0560689920205, None]"
CC(C)(C)C(=O)CNC=O,"[75.5859690859613, None, None, 82.8406006349794, None, 77.3624470650062, None, 103.506354532024, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1nccc(C#N)n1,"[88.2785936289826, 108.853986230006, None, None, None, None, None, None, None, None, None, None, None, 106.365913044974, 116.57611198402]"
Cc1[nH]nc2ncncc12,"[112.12770068298, None, None, None, None, None, None, None, None, None, None, 85.4548031290137, None, None, 96.0396249410063, 106.713553030988, 102.976736936006]"
NNC[C@@H]1COCCO1,"[None, 64.8022269210073, None, None, None, None, None, None, None, 77.2099623779988, None, 75.5445534919945, 86.9551771480066, None, None, 95.4987121830165, None, 92.5726377160205, None, 95.9047105059902, None]"
NCCc1noc(CO)n1,"[87.9547989850154, 74.2663176590115, 112.021024153, None, None, None, 108.433555200033, 85.6072878159854, None, None, None, None, None, None, None, None, None, None, None]"
CCc1nncn1CCN,"[79.8141247279872, 110.175520183986, None, None, None, None, 87.40196355602, 77.1459564600177, 87.3956884660359, None, 99.1884651030462, None, None, 87.1415473210355, None, 116.680905987041, 92.3542645840368, None, 88.813858806058, None, 98.7994095230298, None]"
C[C@H](O)C[C@H](C)CN,"[None, None, None, None, None, None, 89.5198064310235, 101.217201700025, None, None, None, 105.346838429014, 97.0712497370056, None, None, 98.9343239580102, None, None, 91.402960940013, None, 100.089568027018, None]"
COC[C@H](N)CCO,"[87.336075111008, 87.5073850680392, None, None, None, 89.7959103910041, 98.0947169160254, 95.5646006280285, None, None, 94.7708017430351, None, None, 101.613159879024, None, 100.132238639018, None, 90.8714608170352, None, 109.229236612021]"
Cc1nncn1CCN,"[112.510481172977, None, None, None, None, 87.5356229730036, 77.1654092390043, 87.2519889050063, None, 91.3188747340113, None, None, 116.700358766028, 92.3197515890169, None, 88.849626819039, None, 98.8257649010345, None]"
CC[C@@H]1C[C@H](N)CCO1,"[None, None, None, None, None, None, None, None, None, 100.15545647203, None, None, 98.3582706960021, None, None, 99.2863565070131, None, None, 99.704277501028, None, 99.1991327560193, None, 94.5568211740047, None]"
CC[C@@H]1CCN1,"[None, None, None, None, None, None, 99.9923041320142, None, None, 97.1722786860002, None, None, 101.089817373008, None, 93.765532325005, None, 93.4354625910179]"
OCCOc1cc[nH]c1,"[97.528703797992, 85.7465948140261, 62.9422902450304, 103.87281978799, None, None, None, None, None, 104.904444584025, None, None, 95.8589023490345, None, 118.220185564007, 118.012480085032, 90.8902860870233, 119.286323355026]"
CC[C@H](C)[C@H](N)C(C)C,"[88.4304508069916, None, None, None, None, None, 86.7832396820127, None, 99.6038760610318, None, None, 96.2943935950051, None, None, 99.0046049660111, None, None, None, 99.2976516690203, None, 93.8715813460226, None, None, None, None, None, None]"
C[C@H](N)CCC(=O)N(C)C,"[None, None, None, 87.6667723539935, 85.0751601840091, None, 92.2180951310239, 91.2234933659668, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(CC)[C@H](N)C(C)C,"[None, 96.5510447759635, 77.3649571009998, None, None, None, 87.1220945419776, None, 111.257973209, None, 85.6731762609974, None, 100.398929964022, None, None, None, 98.7259909700011, None, 95.274063961013, None, None, None, None, None, None]"
CCC(=O)[C@H](N)C(C)C,"[83.8879131560104, None, None, None, None, None, 88.2572583229651, None, 100.380104693998, None, None, 88.8358216210026, None, None, 99.8931577100149, None, 95.0538083019983, None, None, None, None, None, None]"
C[C@H](N)C(=O)C(C)(C)C,"[None, None, None, None, 78.0169389519946, 75.5903616489859, None, None, 100.72084208103, None, None, None, 99.769538437006, None, 100.002344276025, None, None, None, None, None, None, None, None]"
C=CCn1ccc(CN)n1,"[None, 92.911492576021, None, None, None, None, 100.081410410003, 77.6818491460202, None, None, 109.896906187976, None, 107.271408532006, 78.9839303209787, None, 117.80163706103, 118.761098322033, 80.0820710710241, None, 99.1821900130264, None]"
COC(C[C@H](C)CN)OC,"[None, 87.8242771130239, 86.3320607110104, None, None, None, 85.8896668660216, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(CO)n1ccnc1,"[None, 87.508012577002, 91.3333074409749, 87.7251306909889, None, None, None, None, None, None, None, 107.464053795019, None, None, None]"
C[C@]12CCCC[C@H]1NC2=O,"[None, None, None, None, None, None, None, None, None, None, None, 99.7513406760162, None, None, 93.3237659890146, None, 94.9967049829998, None, 92.9974613089823, None, 93.31937342599, None, None, 107.02354247699]"
CC(C)C[C@@H]1CC(=O)N1,"[87.1101718709007, None, 85.7352996519833, None, None, None, None, None, None, None, None, None, 94.521053160988, None, None, None, 97.0329716879952, None, None, 99.6440366370018, None, 108.048892183005]"
Cc1cncc(N)c1C,"[102.994307188033, None, None, None, None, 105.830020359043, None, 103.601735899997, None, 90.7007783690381, None, None, 106.741790936024, 105.526306003025, 91.2360435460421, None, 89.3842644870446, None, None]"
CC[C@@H]1CC[C@H](C(=O)O)N1,"[92.0919658219856, None, None, None, None, None, None, 114.31582456602, None, None, 100.148553873048, None, None, 98.4611821720633, None, None, 101.663988108038, None, 97.3147232290329, None, None, None, 95.0255703970696]"
C[C@H](N)CCC1CC1,"[None, None, None, None, 95.4372163009934, None, None, None, 100.187459431021, None, None, None, 98.3576431870037, None, 97.5318413430198, None, 94.5373683950181, None, 103.423523344019, None, None, None, None]"
COC[C@H](N)CC1CC1,"[85.5024938130003, 86.9846700710035, None, None, None, 96.9827709679792, None, None, None, 95.2991643210209, None, None, 94.05230393803, None, None, 101.866046006028, None, 95.5219300160292, None, 103.789361091023, None, None, None, None]"
CN(C)CC1(N)CC1,"[79.8291849440205, None, None, 82.8368355810602, 96.965828225022, None, None, None, 91.5422679380537, None, None, None, None, None, 91.1017566200244, None, 98.1198172760334, None, None, None, None, None]"
COCCC(C)(C)C(=O)O,"[86.656482863976, 84.2462207950332, 85.5520670239822, 76.4456564160023, 76.3239196700243, None, 89.1759314990356, None, 109.387996389013, 94.5756464440285, None, None, 92.1208312360197, None, 96.2598806000209, None, None, None, None, None, None, None, 111.915602641016]"
CCn1nccc1CCO,"[84.7187350720173, 93.4247949380092, None, None, None, None, 111.049640221027, 76.4563240690467, 96.6156782030143, None, 100.796143161018, None, None, 91.4337088810424, None, 115.164844243052, 118.680149661023, 89.2160920750769, None, 92.9704784220504, None, 104.335921429998]"
NNC(=O)COCC1CC1,"[84.1194639769965, 83.9224261509946, None, 87.6636348089658, None, None, 95.6047612039628, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCN(C)C(N)=O,"[83.0388934790138, 86.1569856999887, 76.6502243500209, 89.8611713270533, None, 93.0834300419793, 99.9866565510285, None, 92.708179660035, None, None, 93.0721348800435, 91.3031870090153, None, 91.567368298026, None, 93.1781839010254, None, None, 109.785209586044, None]"
COCCC(=O)N(C)OC,"[88.0733981858586, 85.7428297598929, 82.9064890798487, 88.3871526859226, None, 75.7899095109101, 76.9156606569214, 61.2147579678976, None, 95.3895256167928, None, None, 94.4332019009244, None, 93.4888008560259, None, 93.149318487027, None, None, 96.8704468569062, None, None]"
COCCCCN=C=O,"[85.819385857985, 86.5429037350131, 86.8246552760152, 91.4393564619925, 83.0859566540376, 94.591961678023, None, None, 95.3876430900116, None, None, 94.5003453640046, None, 97.4433625740292, None, None, None, 91.2222383480056, None]"
CC(=O)NC[C@H](C)CN,"[88.7454603250167, None, 100.026189618, 99.401818163007, None, None, None, 88.2315304540301, 97.2933879230154, None, None, 108.687696345033, 90.8758533800241, None, None, 99.1577171620169, None, None, 90.9473894060218, None, 98.5220505450166, None]"
CCC(=O)N1CC(N)C1,"[None, 87.6918727139302, None, 93.5904573139833, None, None, None, None, None, 100.809948359019, None, None, 91.9319510270329, None, None, None, 93.1461809420349, 99.450763865026, None, None, None]"
C[C@H](O)CCNCC1CC1,"[None, None, None, 85.1692865340212, 86.2969202069921, None, 91.7349132009953, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCCCCNC,"[None, 125.940428791027, 79.3635732660189, 90.2464618530437, 81.8227810370166, 83.8490075980016, 83.859675251046, 131.387206911044, 89.4739982740321, None, 97.7972776500273, None, 98.7065381910145, None, 89.3045708440318, None, 94.2901298490359, 91.554818118022, None, None]"
CO[C@H](CCN)C(=O)O,"[None, None, None, 85.5985026900076, 89.9847906000266, None, None, 111.601220632025, 96.5133942360229, None, None, None, 98.8207448290472, None, 91.4242962460305, None, 100.78735803504, None, None]"
N[C@@H]1CCOC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 98.9236563050014, None, None, 99.0052324750095, None, 94.3597833480028, None, 94.7613891079876, None, None, 91.1387796510023, None, None]"
CNCc1cc(=O)nc[nH]1,"[83.443636783955, 75.6135794819629, 99.1163015679787, None, None, None, None, None, None, None, 93.3413362409702, None, None, 93.5063711080172, 81.864196631019, None, 114.676014732002, 102.999954769018, 98.8427076439918]"
CN[C@]1(CO)CCOC1,"[81.5655023470241, None, None, 97.8989341079847, None, None, None, None, None, 90.401456576009, None, None, 96.3853823999894, 91.9532863330147, None, 104.214812193019, 97.2005165910002, None, 92.1013784569975, None, 92.0555703000062, None]"
CCN[C@@H]1CCCOC1,"[None, None, None, None, None, None, None, None, None, 100.407087581037, None, None, 89.7262568920373, None, 93.6626208490151, None, 99.1614822160074, None, 98.1712730140105, None, 94.7638991440169, None, 95.6436667620072, None]"
CN(C)[C@@H]1CNC[C@@H]1O,"[77.8148810539697, None, None, None, None, None, None, None, None, 92.9460055710052, None, None, None, None, None, None, 89.3384563300176, None, 91.1061491830133, 89.6258554520054, None, None, None]"
C[C@H](O)CCNC1CCC1,"[None, None, None, 85.4686083269789, 85.1416761379839, 86.2473469960103, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NCCCc1ncccn1,"[86.8315578749977, 82.05935192999, 79.9741395229755, 100.591575226964, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC(=O)CN1CC(N)C1,"[104.47271839201, None, 81.3954474079541, None, None, None, None, None, None, 114.450739001, None, 85.6530959730125, None, None, None, 92.8870197250115, 103.530199873999, None, None, None]"
CC(C)N[C@@H]1CCOC1,"[81.8177609649936, None, 81.8033282579944, None, None, None, None, None, None, None, None, None, 89.1163181440077, None, None, None, 92.9573007330124, None, 97.7809624159972, None, 92.1998973699985, None, 92.0543152820093, None]"
C[C@H](O)[C@@H]1CCCOC1,"[None, None, None, None, None, None, None, None, None, 100.103373225019, None, None, None, 103.053920543025, None, 96.3031787209829, None, 98.6676326330414, None, 94.7952745940447, None, 92.8681944550233, None]"
CC[C@](N)(COC)C(=O)O,"[91.9639539861661, None, None, None, 88.1694070631156, None, None, None, 110.7239630501, None, None, None, 99.3792278391353, None, 102.887630658124, None, 95.1642498861475, None, 96.0339773601632, None, None, None]"
C[C@H](N=C=O)C1CC1,"[None, None, None, None, None, None, None, None, 101.87294860501, None, None, None, 106.027058185009, None, None, None, None]"
COC[C@H](O)C1CC1,"[84.2173553809634, 87.0882090559918, None, None, None, None, None, None, 95.7352830760256, None, None, 95.8796101460179, None, None, 104.791492964025, 105.151055621009, None, None, None, None]"
CCN(CC)C[C@H](N)CO,"[81.2655530449967, 76.8340844869847, None, None, 78.5089060079652, None, None, None, 97.908974251995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CCN1CCNCC1=O,"[None, 115.649281191006, 81.0340022240105, None, None, None, None, None, None, None, None, None, None, None, None, 92.6278585080237, None, 93.5785346430491, None, None]"
NC[C@]1(N)CCOC1,"[None, None, None, None, None, None, None, None, 98.3934112000204, None, 92.97236094901, None, 100.471093499018, None, 97.4797580960086, None, 91.6081563829944, None, 91.7474633809993, None]"
C[C@H](N)c1cn[nH]c1,"[None, None, None, None, None, None, None, None, 100.618558114038, None, None, None, 99.0912012080421, None, 114.915095661041, 107.860639483017, 117.821089840016]"
CCNC(=O)CCOC,"[83.0828191090456, None, 100.437208013032, None, 90.1197050350427, 84.6522191180069, 87.3605479620176, None, 101.076639684023, None, None, 91.0070027610496, None, 109.286967440018, 95.0563183380633, None, 93.8502460400408, None, 96.0389974320435, None, None]"
CCCN1CC(O)C1,"[89.3610466539963, 81.4086250969921, 81.4324704390033, None, None, 99.4884144050023, None, None, 100.15545647203, None, None, 97.1747887220295, None, 91.154467376034, None, None, None, 96.8585241860076, 102.122069678023, None, None]"
COC[C@H](C)N=C=O,"[85.586580019002, None, None, None, None, None, None, 96.0239372160102, None, None, 94.4024539600377, None, None, 101.670263198023, None, None]"
COCCN1CC(O)C1,"[84.4043530631333, 84.8919275561151, 78.7749698240782, 81.4801611230969, None, None, 99.335929718102, None, None, 95.4478839541091, None, None, 93.3388262051192, None, 90.332430586112, None, None, None, 96.7568677281216, 102.201763321107, None, None]"
C=CCCCCNC1CC1,"[None, 99.3014167229751, 74.344128774922, 88.0175498849996, 80.8570446860293, 79.153357750979, 92.4364682629719, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCCc1cnccn1,"[81.8949445720127, 83.4248115140025, 71.2316841350042, 99.427546032049, None, None, None, None, None, None, 91.8020566640398, None, None, 92.2256252390405, 90.099624747022, None, 87.4320839879797, None, 106.380345752009, 107.091940958031, 106.417368783058]"
CCN[C@@H]1CCNC1=O,"[None, 82.3680863579953, None, None, None, None, None, None, None, 100.336806573001, None, None, 88.7322826360143, None, 92.4452533890211, None, 97.8242605370306, None, 90.6869731710016, None, 108.810688109008]"
CCCNC(=O)CCOC,"[90.7403114359739, 81.9162798779945, None, 101.705403702005, None, 90.5049955609973, 84.9389907309962, 87.1126819070013, 85.3255362750191, 99.9088454350109, None, None, 97.5249387440015, None, 91.8051942090319, None, 108.971957922029, 95.4108609230243, None, 93.7510996180057, None, 95.7829737600122, None, None]"
CCOCc1cocn1,"[None, 84.9502858930034, 74.0686523239755, 104.671638744971, None, None, None, None, None, 101.183943723002, None, None, 92.8644294010328, None, 83.3357052360135, None, 119.830373658008, 117.243154051048]"
COCc1ncoc1C,"[84.1771948049934, None, 105.349348464972, None, None, None, None, 115.13535132002, None, 95.7930139039868, None, None, None, None, 116.618155086986, 87.1038967810235, None, None]"
CN1CCn2ccnc2C1,"[82.0524493310074, None, None, None, None, None, None, None, None, None, None, 92.4339582270139, None, None, 91.5008523440156, None, 92.9334553910012, None, 118.987001561997, 115.37317723099, 80.563370473986, None]"
CCOC(=O)N1CC(N)C1,"[None, None, 100.285978343951, None, 98.0846767719794, None, None, 90.3964365040217, None, None, 101.446242485017, None, None, 95.9097305780132, None, None, None, 93.331923605994, 99.5179073279992, None, None, None]"
N#CCCN1CC(O)C1,"[None, None, 76.1444520960137, 82.4998632480193, None, None, 99.024685253996, None, None, 92.277708486016, None, 91.9263034460115, None, None, None, 96.5234343799975, None, None, None]"
CCOc1[nH]ncc1C#N,"[91.7757012859994, 64.165932794973, 111.213420070005, None, None, None, None, None, None, None, 101.892401384032, None, None, 96.8171085920051, None, 99.336557227029, 116.183918859012]"
COC[C@H](C)[C@H](C)N,"[83.7931592969999, 84.937108204001, None, None, None, None, None, 95.2797115419987, None, None, 93.4643280050164, None, None, None, None, None, None, 99.7664008920139, None, None, 98.6055092420199, None]"
C[C@H](N)Cn1cnnc1,"[None, None, None, 92.4038377950186, None, None, None, None, None, 100.74907998603, None, None, None, 99.8297793010322, None, 94.6848330100025, None, 117.125182359025, None]"
Cc1ccnc(N)c1CN,"[101.191473830983, None, None, None, None, 108.412219894015, None, 97.4490101549792, 76.6646570570201, None, 91.6332567430023, None, None, 112.961032635016, 105.635492569034, 97.668010795997, None, 84.4137656980025, None, 100.469210972023, None]"
CC[C@@H]1CN(C)CCN1,"[89.4658406569814, None, None, None, 82.1057875960154, None, None, None, None, 99.0598257580143, None, None, 97.2212243880193, None, None, 91.7091853320246, None, 91.7618960880342, None, None, 91.1940004430412, None, 91.7242455480223, None, 94.0146533980181]"
C1CC(OC2CNC2)C1,"[None, None, 88.1336390499919, 88.1587394099999, None, None, None, None, None, None, 99.3384397539886, None, None, None, 94.407474032025, 96.3383192250012, None, None, 92.8644294009972, None, None, None, None]"
C#CCCNCCO,"[None, 124.477077802976, 71.6621553089875, 83.9789019609947, 85.0036241579757, 81.389799827004, 97.4069670519784, 131.699706393004, 88.3388344930089, None, 90.5100156330203, None, 92.8205037710011, 91.5830560230221, None, 92.5406347569943, None, 104.498446261016]"
CC(C)NC1COC1,"[81.5949952699496, None, 82.5099033919939, 86.0590942959862, None, None, None, None, None, None, None, 89.42003249999, None, None, None, 94.1144273290158, 91.9928194000219, None, None, None, None]"
Nc1cc(CCO)ccn1,"[107.583280505039, None, None, 102.926536216061, 78.1286355540336, 96.7380424580264, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)C[C@H](N)CN,"[85.183091732022, None, None, 83.5785512190067, None, None, None, 89.0027390150448, 100.757865112043, None, None, None, None, None, None, None, None, 96.9790059140244, None, None, 99.3252620650219, None, 92.8474866580399, None, 98.4028238350323, None]"
C=Cc1c(C)nn(C)c1C,"[None, None, None, 108.15619622202, None, None, 92.0047420709918, None, 110.798009111984, None, 108.289855639039, None, 102.142149966044, 91.4431215160543, None, None, 92.0812981690482, None, None, 87.8506324910644, None, None]"
CCn1ccnc1[C@H](C)O,"[84.7507380309722, 80.7007949449957, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC1COC1,"[82.5142959550185, 83.4292040769914, 86.0785470750084, None, None, None, None, 100.481133643029, None, None, 90.3612959999678, None, 93.7084290060421, 92.9886761830402, None, None, None, None]"
CCOC[C@H](N)CO,"[87.7477210149675, None, 87.9748792729647, None, None, None, 98.3394454259783, 101.319485667016, None, None, 93.9393523179941, None, 94.820374954017, None, None, 101.729876553015, None, 92.5870704230197, None, 107.963550959007]"
CN1CC[C@](O)(CN)C1,"[80.9191680770151, None, None, None, None, None, 88.8791197420002, None, None, 92.0449026470331, None, None, 90.0563266260243, None, 96.8114610110194, None, 104.765765095019, 93.0570746640102, None, 98.3614082410298, None, 89.0121516500211, None]"
CNCC1CCC(C)CC1,"[82.8255404189817, 82.9491596920263, 79.8210273270054, None, None, None, 88.6877294970197, None, None, None, 91.2536137980334, None, None, 92.4540385150346, 90.3286655320145, None, 96.4387206650331, None, None, None, None, 95.4911820750355, 100.334924046041, None, None, None, None, None, None]"
C[C@@H]1C[C@H](CN)CCO1,"[None, None, None, None, None, None, None, None, None, 101.446242485017, None, None, None, 99.1583446710153, None, None, 90.7591367060334, None, 97.9830203140221, None, 98.9600518270165, None, 94.3842561990123, None]"
CN1CCC(=O)NCC1=O,"[95.6154288570072, None, None, None, None, None, None, None, None, None, 93.4116172490068, None, None, 89.1571062290118, None, 94.3447231320051, None, 107.134611570031, 84.6528466270053, None]"
CC(C)C[C@@H]1C[C@@H]1N,"[87.8851454860129, None, 84.1012662160068, None, None, None, None, None, None, None, None, 95.1629948680437, None, None, None, 96.4079727240394, None, None, 109.628959845046, None, None, 94.5674888270134, None]"
CNc1cnc(C#N)cn1,"[87.797294225985, 108.062069871972, None, None, None, None, None, None, None, None, 91.7901339929986, None, None, 95.8425871150044, 105.116542626025, 107.447111052026]"
CC[C@H](CN)NC(C)=O,"[89.7482197070175, None, None, 87.6404169760244, None, 98.9769945699738, 87.9792718359893, None, 99.2411758590202, None, None, 97.4885432220221, None, None, 90.5903367850315, None, 96.8993122710116, None, 105.717068739007, 97.317860774025, None, None]"
CCC1(O)CCOCC1,"[91.0001001619601, 84.1502119179902, None, None, None, None, None, None, None, 98.9399715389959, None, None, 97.0737597729992, None, None, None, None, None, None, None, None, None, None]"
CN(C)C[C@](C)(O)CN,"[79.4953501560073, None, 79.9923372840366, None, None, None, None, 89.1903642060348, 91.7869964480422, None, None, None, None, None, 94.2782071780304, None, 101.613159879024, None, None, 107.77843580401, 93.8728363640194, None, 100.302921087015, None]"
COC[C@]1(C)C[C@@H]1CN,"[85.2659229199912, 85.3845221210128, None, None, None, None, None, 86.0691344400322, None, 95.6248414920191, None, None, 96.5811652080301, None, 98.1844507030486, None, None, 107.320354234025, None, None, 87.873222815043, None, 100.983140843045, None]"
C=CCN[C@@H]1CCOC1,"[None, 92.3599121649868, 69.1947899209748, None, None, None, None, None, None, 109.59319183203, None, 107.100098575011, 76.7468607360266, None, 93.6488156510143, None, 97.4126146329998, None, 92.1302438710317, None, 91.9652090040203, None]"
CCNC(=O)c1cn[nH]n1,"[83.0056355019907, None, 102.696867921999, None, 109.665355367026, None, None, None, None, None, None, None, None, None, None, None, 119.595057783032, 113.425389295021]"
NC[C@]1(O)CCCOC1,"[89.8210107510121, None, None, None, None, None, None, None, None, 99.8498595890172, None, 92.1948772980111, None, None, 98.8872607829863, None, 98.5371107610143, None, 95.2828490869908, None, 96.7600052730066, None]"
CN(C)c1ncc(C=O)[nH]1,"[None, None, 106.865410208997, None, None, None, 113.638114846019, None, None, None, None, None, None, None, None, None, 114.728725488048, 92.4082303580432, 80.8419844700316]"
NCCNC1COC1,"[86.4142643900169, 73.8057260530329, 83.2321662509895, 84.335954581985, None, None, None, None, 98.2070410270272, None, 88.9745011100091, None, 88.8107212610303, None, 91.9783866930227, 92.9830286020188, None, None, None, None]"
CN1CC(CC(=O)O)C1,"[87.9755067819988, None, None, 88.5076344140107, 95.4340787560013, None, 111.987766176012, None, None, 91.8880253970368, None, None, None, None, 100.027444636033, 92.4057203220139, None, 112.171626313012, None, None]"
CCn1ccnc(N)c1=O,"[84.201667656003, 74.3654640809752, None, None, None, None, 113.470569943014, None, None, None, 101.557311578022, None, None, 94.5656063000538, None, 113.608621923022, 110.316082200024, 97.1434132720374, None]"
CC(C)[C@@H]1C[C@@H]1CN,"[85.8915493930168, None, None, None, None, None, 83.2064383820188, None, None, None, None, 93.9148794670203, None, None, None, None, 107.278938640023, None, None, 88.4812790360416, None, 98.9374615030379, None]"
C=CCCNCC(N)=O,"[None, 99.3447148439728, 68.6764674869993, 82.4509175460001, None, 81.3508942689952, None, None, 109.683553128016, None, 106.168875219008, 84.2895189159952, None, 90.0657392610006, None, 92.1540892130071, 83.8885406650088, None, 114.480859432996, None]"
CNC(C)(C)CN(C)C,"[80.2176130150029, 77.746482572964, 77.6347859709606, None, 69.4388909220362, 77.5350120399985, 75.3192777610282, None, 90.3694536170185, None, None, 92.7834807399875, None, None, None, None, None, None, 91.4205311920043, None, 90.2000261870182, None, None, None, None, None]"
COCC(=N)N1CCCC1,"[85.9718705449924, 81.194644528033, 91.2561238339914, None, 95.0042350910165, None, None, None, None, None, 96.3320441350527, None, None, 87.7514860690293, None, 95.4158809950116, 88.5710128230291, None, 97.2049091539891, None, None, None, None, None]"
CCc1ccc(CC=O)o1,"[75.2816272209806, 110.376950572977, None, None, None, 102.298399706935, 67.9435369748879, None, None, None, 101.082287265009, None, None, 83.6331445020472, None, 118.307409315001, 118.340667292024, 75.92607896403, None, 88.416018100028]"
CNCc1ncc(C)cn1,"[82.6241100299909, 74.7532646429592, None, None, None, None, 106.060316162032, None, None, None, 91.1601149569128, None, None, 95.8570198220036, 73.8270613590147, None, 104.61390791701, 90.12472510703, None, None, None]"
CC(C)(O)[C@@H]1CCOC1,"[82.3097280209642, None, 96.6702714859835, None, None, None, None, None, None, None, None, None, None, None, None, 103.823874086007, None, 95.4340787560013, None, 91.9294409910036, None, 89.7400620900024, None]"
CC[C@H](N)[C@@H]1CCOC1,"[90.5878267489665, None, None, None, None, None, None, None, None, 99.4997095670095, None, None, 97.0103813640166, None, None, 99.4978270400142, None, None, 96.6257183470247, None, 91.6583571030103, None, 93.1079028930245, None]"
COC(CNCCN)OC,"[None, 88.1599944280324, 81.2379426490307, 82.8048326219627, 84.3842727750057, 75.2358190640249, 87.8594176170422, None, None, None, None, None, 94.2386741110232, 87.6209641970378, None, 96.3301616080218, 90.713328549042, None, 90.6417925230086, None, 101.382236567036, None, None, None, None]"
CC(C)(C)C[C@H](N)CO,"[83.7749615360102, None, None, 83.4254390229653, None, None, None, 98.1769205949962, 99.3359297179949, None, None, None, None, None, None, None, None, 95.6129188210135, None, None, 99.8611547509887, None, 92.9905587099997, None, 103.976358773014]"
CC1(C)C[C@@H]1N=C=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.386242679002, None, None]"
COCc1nc(CN)n[nH]1,"[85.3029459510404, 76.5705307070081, 106.844074902944, None, None, 102.88010055, 78.9243169660222, None, None, None, 96.4211504130061, None, None, 84.9264405510279, None, 80.2527535190568, None, 100.202519647054, None, 106.981499374025]"
OCCNC1COC1,"[97.4226547770101, 81.0641226560415, 86.0208162470471, 86.0208162470115, None, None, None, None, 105.479870337035, 92.584560387026, None, 91.4820270740274, None, 93.7178416410184, 93.5390015760419, None, None, None, None]"
COC(=O)[C@H](N)CC1CC1,"[None, 100.760375148001, None, None, None, None, 98.2879896879655, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC[C@H](C)N=C=O,"[88.5264596839632, 87.2588915039889, None, None, None, None, None, None, 101.552291505999, None, None, 94.2211038589962, None, 94.3767260910313, None, None, None, None, None]"
CCn1ccnc1[C@H](C)N,"[84.3378371090159, 80.1636472409965, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1C[C@H](C#N)CCO1,"[90.9674696939711, None, None, None, None, None, None, None, None, None, 100.348101735008, None, None, 98.6707701780335, None, None, 100.93419514099, None, None, 101.01326127504, None, 94.8272775530352, None]"
CCO[C@H](CN)CN(C)C,"[86.247974504973, 84.992956504967, None, None, 88.256003305004, None, 79.5731612719892, 79.2242662680139, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
c1cnn(CC2CC2)c1,"[None, None, None, None, 91.8240194789844, None, None, None, None, None, None, None, None, None, 105.619177335004, None, None, None, None, None]"
N[C@@H](CO)c1ncc[nH]1,"[None, None, 99.5750106469977, None, None, None, None, None, None, 103.577263049023, None, None, 94.1545879050214, None, 108.645653241997, 115.767880391992, 118.986374052999, 96.0088770000126]"
CCc1nc(C)ccc1N,"[78.4806681030365, 96.4801362589998, None, None, 99.886882619995, None, None, None, None, None, None, None, None, 86.0760370390147, None, 89.4990986340401, None, None, None, 110.858877485045, None, None]"
COCCn1ccnn1,"[86.6414226480141, 87.1308796679911, 82.8575433779366, None, None, None, None, None, None, 96.0835505710024, None, None, 95.4058408510013, None, 94.8322976250225, None, 120.290965264022, 117.841797637]"
CCCCCn1ccnn1,"[87.9510339309892, 88.2873787549604, 89.3089634069851, 84.8084688589334, None, None, None, None, None, None, 100.211304772996, None, None, 95.4039583240417, None, 97.9108567789903, None, 97.7533520199956, None, 92.6887268810127, None, 119.807783333994, 117.886350775994]"
CN1CC/C(=C\C(=O)O)C1,"[85.4805309980201, None, None, None, None, 106.812071944024, None, 112.349211360027, None, None, 89.1978943140515, None, None, 88.3093415700477, None, 81.6771989490631, None, 108.970075395034, 112.496048466049, 68.3984810000591, None]"
CN1C=C/C(=C(\N)N=O)N1,"[29.0611968080002, None, None, None, None, None, 60.7761291770063, None, None, None, None, None, None, 89.4997261430385, 97.2030266270295, None, None, 45.8602402470337]"
Cc1cn2ccnc2cn1,"[103.518904712028, None, None, None, None, None, None, None, None, None, None, 90.7428214720033, None, None, 114.00897266501, 120.043726718005, 114.728097979013, 106.534085457013]"
CC1(C)CO[C@@H]1CO,"[88.2283929090024, None, None, None, None, None, 94.5549386470094, None, None, None, None, None, None, None, 95.0588283740213, None, None, 89.9891831630155, None, 103.382107750017]"
Cc1[nH]nc(C(=O)O)c1O,"[114.419363550973, None, None, None, None, None, None, None, 121.881073070039, None, 88.2214903100555, None, None, None, None, None]"
NNc1ccc(O)cn1,"[59.2851677930253, 84.5951157990084, None, None, None, 111.679659256898, None, None, None, 77.9629731779881, None, 71.1839934510176, None, 110.817461891006, 79.1125696660106, 104.998570934002]"
C#Cc1cncc(CO)c1,"[None, 139.119372809033, None, None, None, None, 99.361657587037, 83.6287519390227, None, None, 130.36122969603, 107.583908014038, 105.581526795028, 81.6483335350646, None, 102.666747489932, 112.108247903993]"
CC(C)CC1(C(=O)O)CC1,"[87.6579872280157, None, 84.0880885270401, None, 102.477239772054, None, 110.216935778024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1cnc(N)cc1N,"[53.9325160230206, 102.246943968993, None, None, None, 105.586546867015, None, None, 110.44472154502, None, 96.2410553300328, None, None, 104.611397881016, 93.7197241680136, None, 112.943462383025, 97.3247633730076, None]"
CNc1ccnc(CO)n1,"[87.1045242899863, 106.879215407069, None, None, None, None, 99.0704934109517, 89.2982957540477, None, None, None, None, None, 98.8157247570599, 114.514117410054, 105.589056903045, 79.6729352030583, None, 106.718573103047]"
CCN1CC2(COC2)C1,"[83.1819655310093, 81.8987096260032, None, None, None, None, None, None, None, None, 100.306058632042, None, None, 91.0220629770116, None, 92.1779345550183, None, 93.3200009350241, None, None, None, None, None]"
COc1ccn(C)n1,"[None, 107.438953434976, None, None, None, 86.5887118920045, None, None, 97.3159782469941, None, None, 120.324850750008, 117.489137578998, 92.3285367150304, None, None]"
CC1(C)OCC[C@@H]1N,"[83.2967996780047, None, None, None, None, None, None, None, None, None, None, None, None, None, 91.9840342740084, None, 97.4414800470339, None, None, 98.7040281550209, None]"
C#CCCC[C@@H]1C[C@@H]1O,"[None, 124.890606234002, 79.1671629490154, 86.5887118920045, None, None, None, None, None, 131.34390879001, 88.6017607640228, None, 96.7198446970367, None, 92.8079535910327, None, None, 107.056172945015, None, None, 89.8944293040407]"
N#CCC1COC1,"[None, None, 84.3328170370642, None, None, None, None, 91.7255005660191, None, 100.119060950087, None, None, None, None]"
CC(C)(O)[C@H](N)CCO,"[86.6734256070403, None, 98.7448162400249, None, None, None, 88.6626291370118, 97.4057120340172, None, None, None, None, None, None, None, None, 102.95289159403, None, 99.8448395170299, None, 92.7859907760169, None, 106.625701771031]"
CC1(/C(N)=N/O)CC1,"[None, 108.305543363999, 105.526933512023, None, 67.2338242960033, None, None, None, 97.5494115950111, None, None, None, None, None, None, None, None, None]"
CC(C)(CO)/C(N)=N/O,"[None, None, 77.356171975022, 98.555308522004, 102.233766279991, 106.378463225013, None, 68.441151611987, None, None, None, None, None, None, 95.8193692819916, None, 103.621188679019, 89.8222657690089, None, 86.6269899410148]"
CC[C@H](C)[C@H](CN)CO,"[87.8945581210248, None, None, None, None, 88.2196077830602, None, None, 99.2819639440242, None, None, 96.0578227020317, None, None, 98.6048817330215, None, None, None, 90.328038023016, None, 98.9669544260348, None, 89.797792918035, None, 104.973470574029]"
CCC(C)(C)NC1CC1,"[90.0149110319862, 79.1232373189837, 81.6401759180139, None, 77.6711814929758, 92.3448519490249, None, None, None, 98.9700919710269, None, None, 97.7784523800392, None, None, None, None, None, None, None, 91.8397072040161, 96.965828225022, None, None, None, None]"
CN(CCO)C[C@H](O)CN,"[79.5988891409955, 81.5811900720201, 80.4391236920143, 95.9279283390029, 78.7310441940464, None, None, None, 89.2512325790238, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC1(C)CCN(C)CC1,"[80.225770632018, 79.8919358440047, 81.2655530450323, None, None, None, 81.25802293698, None, None, None, 90.4510297870266, None, None, 92.8562717840178, 99.0579432310191, None, None, None, None, None, None, 91.6257266350213, None, None, None, None, None, None]"
NC[C@H](O)CN1CCC1,"[88.0815558030164, None, None, None, 82.1032775600218, None, None, None, None, 99.736907969017, None, 89.6572309020332, None, None, 105.154820675035, 93.2484649090263, None, 94.2637744710311, None, 100.814968431006, None, None, None]"
CON(C)C(=O)C1=CCC1,"[54.1490066280091, None, 73.9996263340428, None, None, 99.6641169250224, None, None, None, None, 96.4876663670522, None, None, 91.7305206380064, None, None, 111.869166975026, 86.8497556360231, None, 91.347112639047, None]"
C#CC1(O)COC1,"[None, 119.708636911959, 84.490949304986, None, None, None, None, 131.883566530003, 102.272671838, None, None, None, None]"
CO[C@@H]1CCN(CCO)C1,"[84.4106281530104, None, None, None, None, 81.891807026985, 80.3142494010086, 97.3109581750067, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCN(CCN)C1,"[83.3382152719715, None, None, None, None, 78.7881475129736, 72.7408432800106, 85.9875582700241, None, None, 94.8912834710163, None, None, None, 97.323508354975, None, 90.3117227890216, None, 89.280725501985, None, 88.4913191800163, None, 98.253476693017, None, 87.84561241897, None]"
CCc1ncc(N)cc1C,"[77.7678178790171, 97.6253401839621, None, None, None, 106.145029876996, None, None, 102.811702068994, None, 99.5505377959882, None, None, 85.6028952530322, None, 105.404569257011, 91.2046680960143, None, 111.049640220991, 89.9898106720139, None, None]"
Cc1[nH]cnc1C1CC1,"[110.002327700031, None, None, None, None, 115.377569793979, None, None, None, None, 84.8429818540246, None, None, 86.177065988045, 114.706762673032, None, None, None, None, None]"
C#CCC1(O)COC1,"[None, 126.832746588986, 80.7120901069672, 102.176662960992, None, None, None, None, 131.830228264995, None, None, 104.611397881016, None, None, None, None]"
CCc1c[nH]c(C(=O)O)c1,"[79.6465798250178, 107.271408531971, None, None, None, 117.821717349015, None, None, None, None, 100.131611130055, None, None, 87.9485238950312, None, 117.918981244054, 100.466700936029, 112.555034312007, 118.34631487301]"
CCn1ccc(C=O)c1C,"[83.5942389441098, 82.170421023102, None, None, None, 107.774043241128, None, None, 110.954886362087, None, 100.605380425107, None, None, 90.7578816881436, None, 117.856857853104, 116.926889515134, 87.2908944631221, 86.2498570321466, None, None]"
C[C@]1(CO)CCNC1,"[None, None, None, None, None, None, None, None, 100.888386983999, None, None, 92.1754245189889, None, None, 96.6194432570048, None, 92.097613403007, None, 92.9704784220148, 90.0293437389854, None]"
CNc1cc(C2CC2)[nH]n1,"[74.3391087030417, 106.100476738038, None, None, None, None, None, None, None, None, None, 91.0252005220394, None, None, 90.1002522560561, 118.783688646011, None, None, None, None, None, 88.3024389710294]"
NCCOC1CCC1,"[88.7699331759905, 80.1034063770059, 86.0741545119838, 89.9076069929718, None, None, None, None, 100.213187299992, None, 90.8902860869876, None, 94.2945224119892, None, 94.5944717140166, None, None, 99.0384904519969, None, None, None]"
CNc1cc(C(C)C)[nH]n1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 118.651911756023, 84.6898696579832, None, None, None, None, None, None, 88.6155659620236]"
CCO[C@H](C)C(=N)N,"[86.9162715899622, 85.6963940939745, None, None, None, None, 100.262760511009, 101.338310937005, None, None, 93.0162865790061, None, None, 100.446620648009, None, None, 94.1470577970048, 100.984395861006, None]"
C[C@H](CO)CC(C)(C)N,"[None, None, 100.832538682997, None, 83.1311373019949, 81.4832986680176, None, 90.147942940007, 100.205029683012, None, None, None, 92.1917397530191, None, 107.503586862026, 96.6119131490238, None, None, None, None, None, None, None, 101.220339245017, None]"
CCC[C@H](CN)CCO,"[88.4197831539828, 86.162005771976, None, None, 89.9264322629956, None, None, 98.2177086800003, 100.20189213802, None, None, 95.9906792390228, None, 97.0128914000102, None, None, 90.5884542580006, None, 100.23013004302, None, 95.8099566470154, None, 90.6192021989943, None, 107.567592780007]"
C1=CCN([C@@H]2CCNC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, 113.781814407013, None, 75.9091362210371, None, None, 96.8315412990044, None, 88.9914438530377, None, 90.3198804060366, 88.5998782370275, None, None, None]"
C[C@]1(CO)CCC[C@@H]1N,"[None, None, 98.5189129999889, None, None, None, None, None, None, 99.1916026480026, None, None, 92.4132504299949, None, 104.988530789991, 98.1317399470033, None, 94.7563690360002, None, 95.248963601005, None, None, 100.03246470802, None]"
C[C@H](N)C(C)(C)CN(C)C,"[None, None, None, 82.8964489360167, None, 74.1514835120517, 77.1434464239884, 76.2410884819838, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](N)C[C@H](C)CO,"[89.7651624500104, None, None, None, None, None, None, 99.1928576659995, 99.308319322029, None, None, 97.0938400610199, None, None, 101.249832168014, None, 96.3540069499973, None, None, 100.213187300027, None, None, 93.1336307619952, None, 108.653810859012]"
COC(C)(C)/C(N)=N/O,"[84.7526205580031, 77.6711814930471, 77.9014772960364, None, 98.6826928490034, 109.067966799036, None, 66.851671315005, 95.0538083019983, None, None, None, None, None, None, None, None, 89.7199818020174, None, 86.2448369600166]"
CCOc1cncnc1N,"[89.5103937960116, 62.1899069539682, 103.665741818014, None, None, None, None, None, 111.122431265021, None, 101.695991067029, None, None, 95.1498171790056, None, 104.773922712034, 107.189832362034, 99.6854522310042, None]"
Cc1cc(CN)c[nH]c1=O,"[107.928410455024, None, None, 98.3683108400124, 75.492470245019, None, None, None, None, None, 86.932586824028, None, None, 109.375446209044, 82.0135437729273, None, 100.279703254038, None, 111.99466877503, 94.962819497014]"
Cc1cc(=O)[nH]cc1C#N,"[106.054041072048, None, None, None, None, None, None, None, None, None, 90.5558237900473, None, None, 114.888740283036, 99.265021201067, 112.867533794038]"
Cc1cc(C#N)c[nH]c1=O,"[109.238021738035, None, None, None, None, None, None, None, None, None, 87.2758342470175, None, None, 111.709779689036, 113.520143153924, 97.518036145019]"
Cc1cc(CO)cnc1N,"[105.902183894003, None, None, 100.979375788983, 83.6525972809981, None, None, None, 107.793496020008, None, 89.7739475760239, None, None, 112.169116277018, 83.4486568560137, None, 103.264763566992, 107.08629337701, 95.4610616430045, None]"
CCCN/N=C/C(C)=O,"[90.1950061149596, 79.2292863399656, 79.2255212859751, 67.5871118629674, None, None, 86.85665823497, None, 99.6703920150066, None, None, 97.8757162749006, None, 89.1558512109793, None, None, None, 94.9414841909966, None, None]"
COC1(CO)CCCC1,"[81.466355924989, 84.6999098020292, 82.3241607279992, 96.9231576130228, None, None, None, None, None, 94.1953759900255, None, None, 92.1471866140245, None, 103.505727023025, None, None, None, None, None, None, None, None]"
CC[C@@H](N)C[C@H](O)CC,"[89.5129038319696, None, None, None, None, None, None, 90.6806980810174, 99.2512160029948, None, None, 96.9024498160037, None, None, 100.873326768001, None, 98.8885158010188, None, None, 106.160090092994, 98.7372861320083, None, 100.169261670031, None, None]"
C=CC1=CCCC1(C)C,"[None, 116.651413064044, None, None, None, None, None, None, None, 107.317844198032, None, 95.9229082670156, 112.035456860035, 78.0652571450153, None, 95.9053380150243, None, None, None, None, None, None, None]"
CCN1COCCOC1,"[77.860689210961, 82.0863348169932, None, None, None, None, None, None, None, 96.2040322989835, None, None, 87.1955130950062, None, 88.1756821529928, None, 96.4230329400013, None, None, None, None, None]"
CCn1cc(N)c(N)n1,"[None, None, None, None, 108.449870433991, None, 110.926648457016, None, None, 101.437457359004, None, None, None, None, 112.757719718994, 84.0109049200209, None, 84.2807337900174, None]"
CCNC(=O)N1CCC1,"[84.2888914070325, None, 96.0346048689833, None, 92.4113679030353, None, None, None, None, 100.979375789055, None, None, 92.077533115022, None, 102.78346416403, 92.8085811000312, None, 100.383869748024, None, None, None]"
Cc1cc(C(C)(C)O)c[nH]1,"[110.279686678009, None, None, 102.903318383013, 77.1434464239884, None, 87.3436052190247, None, None, None, 86.9313318059955, None, None, 116.989640415046, None, None, None, None, None, None, 105.066969415043, 117.533063209066, None]"
OCCN1CCCCO1,"[None, 88.6732967899848, 79.216736159926, None, None, None, None, None, None, None, 93.879738963002, None, 95.2941442489979, None, 94.6327497629913, None, 98.6155493859946, None, 98.6877129209907, None, 96.739924984986, None]"
Cc1[nH]ncc1[C@H](C)O,"[111.975843505007, None, None, None, None, None, None, None, None, 89.2292697640436, None, None, 106.264884096015, 115.071972911037, None, 100.821871030024, None, None, 104.739409717014]"
CC1(C)COCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.5093798360252, None, 94.293267394028, None, 98.086559299046, None, None, 99.4369586670252, None]"
NCCC1=NCN=C1,"[None, 71.925081580037, 103.423523344019, None, None, None, None, None, 97.5079960010443, None, 89.6515833210475, None, 88.4549236580368, None, 77.0901081590161, None, 108.912344567037]"
CN1CC(CN)C1,"[80.9605836710889, None, None, 84.0052573390708, 86.6721705890791, None, None, 91.5071274340711, None, None, None, None, 99.1188116040794, 89.6835862800737, None, 98.6124118410738, None, None, None]"
CC(C)c1occc1CO,"[73.4580860670189, None, 108.049519692003, None, None, None, None, 105.454142468029, 84.1069137969925, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)CNC1COC1,"[None, None, 84.6471990460552, 77.4910864100024, 84.9484033660082, None, None, None, None, None, 76.1249993170272, None, 92.9058449950353, 94.3641759110273, None, None, None, None]"
COC(=O)C1(N)CNC1,"[None, 101.005103658025, None, 88.3570322539986, 83.1010168700353, None, None, None, None, 98.9412265570284, None, None, 99.8027964139933, None, None, None, 92.5902079680118, None, None]"
CCC(=O)N(C)C=O,"[None, 85.7867553899604, None, 102.738911024964, None, 99.8831175659689, None, 101.122447841014, None, None, 91.8830053250138, None, None, None, None, 91.2799691760025]"
C=C(CC)/C(C)=N/O,"[None, 96.212817424997, 76.4902095550325, 104.354119190988, None, None, 60.733458565007, 106.721083139005, None, 85.6499584280204, None, 100.456660792019, None, None, 87.7577611590135, None, None, 81.4782785960303]"
Cc1cn[nH]c1C1CNC1,"[106.866665226994, None, None, None, None, 110.648661970005, None, None, None, None, None, 89.7626524140167, None, None, None, None, 86.785122209008, None, None, None, None, None]"
COc1c(N)ccnc1N,"[50.5653027289969, 102.687455286987, None, 106.971459230014, None, None, None, None, 105.002963496991, None, 96.5661049919968, None, None, 97.6209476210088, None, 113.705258308992, 106.127459625005, 95.2420610020224, None]"
COc1cc(N)cc(N)n1,"[74.9628526490007, 104.391769731, None, None, 108.068344962027, None, None, 107.038602693023, None, None, 97.011008873015, None, None, 115.854476634023, 98.8897708189086, None, 114.421873587002, 95.7089276980208, None]"
COc1cc(N)cnc1N,"[53.7097503280123, 102.422646488906, None, None, 104.463933265996, None, None, None, 106.475727120018, None, 96.6696439770564, None, None, 111.412967932001, 84.5292273539964, None, 107.119551353997, None, None]"
COC(=O)Cc1nnco1,"[95.2445710380874, None, None, 82.1798336581138, 108.491913537099, None, None, None, None, None, 98.7912519061217, None, None, 88.1386591221219, None, 119.494028834144]"
NNCc1ccnnc1,"[65.0877435159998, 52.8381403270014, 90.9925700540147, None, None, None, None, None, None, 77.2695757330266, None, 74.6974163420288, 73.6149633170152, None, 111.380337464012, 107.703134724022, 107.224972866016]"
CNC1CC2(COC2)C1,"[83.1857305849997, None, None, None, None, None, None, None, None, None, 91.8321770960351, None, None, 93.5584543550284, 90.7484690530247, None, None, 93.170026284046, None, None, None, None, None]"
OC[C@]1(O)CCNC1,"[None, None, None, None, None, None, None, None, None, 93.0005988540457, None, None, 96.7901257050376, None, 89.6948814420452, None, 93.2221095310215, 90.5275858850473, None]"
CC1(O)CC(N)C1,"[90.5539412630164, 100.567729884988, None, None, 90.4510297870266, None, None, None, None, None, None, None, None, 94.6126694750063, 99.5404976520135, None, None, None]"
CC(=O)C1(C)COC1,"[84.536757462013, None, 82.0191913540201, None, None, None, None, None, 94.3127201730146, None, None, 99.7482031310242, None, None, None, None, None, None]"
CN1CC[C@@H]1CN,"[80.9135204959937, None, None, None, None, None, None, 91.7493459079946, None, None, 93.9537850249934, None, 99.7701659460044, None, None, 88.1367765950196, None, 98.8853782559911, None]"
COC(=O)C1(N)COC1,"[None, 101.493305660006, None, 88.5007318150282, 84.158369535041, None, None, None, None, 98.5421308330373, None, None, 99.5078671839889, None, None, None, None, None]"
CCC1(N)COC1,"[89.9810255460004, 85.2929058069944, 90.4867978000076, None, None, None, None, 99.2738063270091, None, None, 97.8462233520108, None, 99.8981777820022, None, None, None, None, None]"
CC(C)(O)[C@@H](N)C1CC1,"[83.7046805280093, None, 99.1194391130065, None, None, None, None, None, None, None, None, None, None, None, None, 107.021032441032, None, 99.711807609009, None, 104.330273849013, None, None, None, None]"
CCC(=O)NC1CNC1,"[86.6326375220006, 86.7939073349501, None, 97.3649239490132, 99.2380383139924, None, None, None, None, 100.400812491017, None, None, None, None, 105.553916398991, 94.1727856660112, None, None, 92.9754984940021, None, None]"
Cc1cc(C)o/c(=N/O)c1,"[103.980123827005, None, None, 107.278938640023, None, None, None, 65.3243144090089, None, None, 85.2113296370577, None, None, 115.046245041995, 85.0833178010599, None, None, 83.3658256680444, 114.586280945015]"
CNC[C@H](O)C1CC1,"[83.0621113120265, 85.9147672260295, None, None, None, None, None, None, 92.3912876150503, None, None, 93.3607890200281, 92.5174169240172, None, None, 104.611397881052, 105.55642643502, None, None, None, None]"
CCNCC1CC(C)C1,"[82.2532522109642, 82.8217753649912, 83.0464235869948, 81.8861594460349, None, None, 90.0494240269704, None, None, 100.365671987035, None, None, 90.2671696500271, None, 93.3482388400241, 90.2031637320103, None, 97.3850042370338, None, None, 96.6420335810191, 99.4720991710079, None, None, None, None]"
CNCCC1CCC1,"[82.3806365379636, 82.6655256239934, None, 88.7730707210183, None, None, None, None, 91.3358174770042, None, None, 92.8681944550233, 90.1711607730198, None, 97.2889953599908, None, 96.7035294630065, None, None, 98.6224519850128, None, None, None]"
C=CCNC[C@@H]1C[C@@H]1C,"[None, 91.8008016460073, 70.3506614990171, 81.8152509289999, None, None, None, None, None, 109.559933855042, None, 106.986519446048, 76.4444013980412, None, 95.3305397710487, 88.6362737590427, None, None, 107.424520728048, None, None, 97.6334978010485, None, None]"
C=CCO[C@@H]1CCC1=O,"[None, 96.4280530119887, None, None, None, None, None, None, None, 109.678533055993, None, 107.219952793993, 80.4893244119946, None, None, 100.770415292012, None, 92.2388029280073, None]"
CNCCOCCC(=O)O,"[83.5973764889592, 84.8894175199787, None, 90.5671189520545, 86.3402183280255, 82.812362730015, 95.5137723989785, None, 112.201746745007, 91.3966858500289, None, None, 95.7453232200359, 90.4303219899718, None, 92.8035610281152, None, 94.3528807489845, None, 93.5647294449769, None, 112.865651267043]"
COc1cc(C=O)c[nH]1,"[53.9996594859938, 108.422887546988, None, None, 108.10725052, None, None, None, None, None, None, None, 119.964033074992, None, None, 84.9553059650264]"
NCCCC1=NNC(=O)C1,"[87.8230220950271, 82.3310633270174, 74.1012827920001, 105.191843706049, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC1(CCN)CC1,"[84.3422296720405, 82.910881643016, 92.1120461100063, 96.2567430549931, 78.8709787010499, 85.4824135250154, None, None, None, 95.1190692380476, None, None, 93.9067218500409, None, 96.6614863600414, None, 88.9914438530377, None, 97.7972776500273, None, None, None, None, None]"
CCc1[nH]ccc1C(=O)O,"[76.3088594540267, 111.888619754013, None, None, None, None, 118.892875212021, None, 111.147531625029, None, 100.039367307038, None, None, 84.5944882900456, None, 95.3725828740496, 118.403418192044, 118.614888725045, 112.309050784021]"
NCC[C@@H]1CCC(=O)N1,"[86.4236770250288, 82.629757611048, None, None, None, None, None, None, None, 97.0894474980309, None, 88.5710128230291, None, 97.7552345470265, None, None, 97.4113596150386, None, 94.1909834270366, None, 108.586667396038]"
CCc1cnc(C=O)[nH]1,"[76.352157574953, 110.438446454965, None, None, None, 106.49078733598, None, None, None, 100.073880301987, None, None, 84.6785744960117, None, 115.821218657, 94.6082769119818, 100.098980661995]"
CCc1cc(C=O)no1,"[79.2430915379664, 111.753077809998, None, None, 101.060324450029, None, None, None, None, 101.268657438002, None, None, 86.3301781840151, None, 121.476329765026, 92.1434215599984]"
Cc1cc(CN)c(C)[nH]1,"[110.169245094038, None, None, 99.9471234840213, None, None, 110.162342494984, None, None, 86.0509366790068, None, None, 117.213661128016, 81.9972285390398, None, 98.0338485430364, None, 84.9948390320336, None, None, None]"
CC(C)CC1(CN)CC1,"[87.5149151759846, None, 84.1439368280061, 95.9354584469839, 88.5170470490226, 85.3255362750191, None, None, None, None, None, None, 94.7249935860081, None, None, None, 97.305310594021, None, 90.1228425800347, None, 99.290749070002, None, None, None, None, None]"
Cc1cc(CN)c(C)nn1,"[101.534093745081, None, None, 94.982899785106, 76.8177692531329, None, 101.014516293109, None, None, None, 91.5328553031131, None, None, 111.051522748129, 76.8453796491346, None, 101.175158597131, None, 91.6953801341308, None, None]"
CN1N=C(CN)CC1=O,"[88.6990246589912, None, None, 97.4220272680117, 70.956207684022, None, None, None, None, 92.6084057290372, None, None, 72.1522398380342, None, 99.450763865026, None, 77.3674671370292, None]"
CC[C@](C)(O)CCN,"[90.4133792470146, None, None, None, None, 84.6396689379672, 88.9525382949932, 99.5292024900064, None, None, 98.1926083199923, None, 101.325760757001, None, None, 106.014508005005, 98.6312371109906, None, 90.4893078360013, None, 99.2135654629829, None]"
CC(C)(N)c1ncc[nH]1,"[74.3108707979703, None, 78.0188214789898, 102.644157165989, None, None, None, None, None, None, None, None, None, None, None, 99.3980531090165, None, 115.478598743009, 118.919858098989, 96.3935400170045]"
CN1CCNCC12COC2,"[77.3643295920014, None, None, None, None, None, None, None, None, None, None, 89.4670956750495, None, None, 95.9680889150442, None, 90.0418939190251, None, 93.2798403590185, 90.2257540560246, None, None, None, None, None]"
CN1CC2(CCCCN2)C1,"[79.6089292849702, None, None, None, None, None, None, None, None, None, None, 90.6204572169912, None, None, None, None, 97.5023484199872, None, 96.5937153879984, None, 98.0100032009896, None, 89.1646363369928, None, 92.9541631879846, None, None]"
COCC1(CC(=O)O)CC1,"[86.5071357219964, 84.1615070799974, 94.0253210509911, 93.469348076968, 92.6661365569984, None, 110.604736339973, None, None, None, 94.5499185749864, None, None, 93.0871950960411, None, 90.5263308670148, None, 112.00282639201, None, None, None, None]"
NCC[C@@H]1CNC(=O)C1,"[86.8303028570009, 82.4000893170215, None, None, None, None, None, None, None, 98.2559867290106, None, 90.2910149920025, None, 97.6115349859969, None, None, 91.7374232370247, None, 108.862143847021, 94.5812940250142, None]"
CCC(O)(CC)CCN,"[None, 81.1645240959664, 100.031837198986, None, None, 87.315367313989, 84.6283737759957, 88.9544208219171, None, None, None, None, None, 106.140637314008, None, None, None, None, None, 98.6343746560184, None, 90.4654624940258, None, 99.2022703010114, None]"
CC1(C)NCC[C@@H]1O,"[80.6317689550273, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.5816721880411, 89.0987478920164, None, 96.4757436960466, None, None, 101.98841026104]"
C[C@H](N)[C@@H]1CCCOC1,"[None, None, None, None, None, None, None, None, None, 99.708670064017, None, None, None, 98.3764684570275, None, None, 96.4857838400213, None, 98.8376875720401, None, 94.6402798710436, None, 93.5521792650443, None]"
C=C(C)CC[C@@H](N)C(=O)O,"[None, 98.1813131580208, 96.2071698439756, 76.8654599369055, None, None, None, None, 110.141007189002, 109.171505784024, None, 87.3881583579836, None, None, 85.4799034890217, None, 96.4048351790116, None, None, 100.450385701999, None, None]"
COc1cnc(C)nc1C,"[66.8623389680495, 102.867550370032, None, None, None, 102.293379634983, None, None, 100.890897020028, None, 97.0549345030468, None, None, 103.741670407036, 91.6181965270403, None, None, 91.141289686996, None, None]"
CCc1nc(C)ncc1O,"[80.6399265719711, 97.1057627319541, None, None, 102.424529015973, None, None, None, None, None, None, None, None, 87.3875308489851, None, 91.6294916890118, None, None, 104.191594360006, 86.090469746014]"
CCc1ncc(O)c(C)n1,"[80.4987370469708, 100.496821367989, None, None, None, None, None, 99.3196144839648, None, None, 100.906584744989, None, None, None, None, 104.374199479009, 86.1482005740109, 92.0354900119855, None, None]"
C=C(C)/C(N)=N/O,"[None, None, 111.497681647001, None, None, None, None, None, 89.6064026730188, None, None, 90.00549839701, None, None]"
CC(C)n1cnnc1CO,"[84.0272201539797, None, 87.7452109790095, None, None, None, None, 108.498188627012, 85.9348475140145, None, None, None, None, None, None, None, None, 116.212156764012, None, None, None]"
COCC1CC=CC1,"[84.6365313930108, 86.3370807829977, 82.5343762429678, None, None, None, None, None, 95.2878691590138, None, None, 93.7423144920279, None, 94.5599587189967, None, None, None, None, None, None]"
CC1(C#N)CC(CO)C1,"[None, None, None, None, None, 86.653972828018, None, None, None, 101.694736049032, None, None, None, None, 97.6793059580042, 93.5113911800046, None, None, None, None]"
C/C=C/CC[C@@H]1CO1,"[101.316975630987, None, 99.8454670259926, 72.3837906589847, None, None, None, None, 86.397321647024, None, None, 106.412348710999, 106.257353987998, 84.2606535020324, None, 96.1983847179978, None, None, 102.865040334002, None]"
CC/C=C/CC[C@@H]1CO1,"[75.1868733620058, 99.2763163630028, None, 99.7896187250266, 72.5268627110158, None, None, None, None, 100.429677905016, None, None, 83.1675328240457, None, 106.193975579016, 106.106124319023, 84.3767426670603, None, 96.1952471730414, None, None, 102.863157807043, None]"
CC/C=C/CC[C@@H](O)CO,"[75.4937252629802, 99.2600011290083, None, 98.9550317550292, 75.226406429013, None, None, None, 97.0988601330072, 100.319863830043, None, None, 83.4881899230209, None, 106.33955766704, 106.264884096015, 82.4735078700145, None, 96.9413553740481, None, None, 104.681678889053, 93.9512749890354, None, 103.080275920994]"
CCn1ncc(C(=O)O)n1,"[85.6499584279847, 106.857880101016, None, None, None, 112.197354182018, None, 110.737768247994, None, None, 102.053671197053, None, None, 91.0559484630688, None, 119.587527675051, 112.408824715019]"
COC[C@@H]1C[C@@H](OC)CN1,"[84.3246594199778, 86.4261870609868, None, None, None, None, 84.569387930002, None, None, None, 95.2219807140018, None, None, 94.6741653570294, None, None, 97.8179854470107, None, None, 94.5034829090323, None, None, 89.7187267840206, None, 95.1385220170341]"
CCC(CC)c1nn[nH]n1,"[None, 79.3522781039761, None, None, 112.403177133962, None, None, None, None, None, None, None, None, None, None, 87.8261596400191, None, None, None, None, None, 110.627326664023]"
CC[C@H](C)CON,"[89.0002289789798, None, None, None, 57.3944831760191, 57.239488453018, 99.2342732600376, None, None, 97.1189404210278, None, None, 100.142278782957, None, None, 94.6227096190167, None, 82.142810627029, None]"
CC1=C(C(C)C)CNCC1,"[96.8566416589767, None, 94.3434681140083, 73.8665944260219, None, None, None, None, None, None, None, None, None, 87.733915817038, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1=C(C)CCNC1,"[75.525100713008, 97.5023484199872, None, None, None, None, None, None, None, 99.8906476740212, None, None, 84.8724747770215, None, 86.7788471190238, None, None, 84.2914014430261, None, 90.8356928040185, None, 93.4486402800203, 75.8896834420149, None]"
Cc1cnc(NN)c(N)c1,"[104.482131026986, None, None, None, 86.3232755849612, 54.2305827980171, None, 107.074998215003, None, None, 89.0259568479862, None, None, 107.422010692018, 70.79933043399, 79.4533070530064, None, 84.5449150789211, None, 111.306918911019]"
CCCn1nnnc1NN,"[89.9860456179878, None, None, None, None, None, None, 95.8890227809941, 59.1860213710259, None, 100.934195141026, None, None, 97.1509433800184, None, 93.2271296029732, None, 72.0261105290316, 82.1026500510234, None]"
CCn1nnnc1NN,"[None, None, None, None, None, None, 95.9304383749966, 59.1395857050362, None, 100.225109971033, None, None, None, None, 71.8773908960504, 81.6771989490274, None]"
NC1(CC(=O)O)COC1,"[None, 80.2558910640132, 93.015031561045, None, 108.694598944016, None, None, None, None, 99.4275460320133, None, 92.0110171610116, None, 113.244039194051, None, None, None, None]"
C[C@@H]1CC[C@H](C#N)CN1,"[None, None, None, None, None, None, None, None, None, 101.470715336027, None, None, None, 100.571494939014, None, 103.961926066015, None, None, 90.3104677710247, None, 99.544262706004]"
CCOc1c[nH]cc1C#N,"[89.6296205059959, 64.7946968129906, 105.808057544027, None, None, None, None, None, None, None, 101.655202981918, None, None, 95.1655049040017, None, 119.505323996009, 91.3948033230336, 119.443828114021]"
COC[C@](C)(N)CCO,"[85.8350735829811, 87.1515874650101, None, None, None, None, 90.3500008380319, 97.7527245109971, 95.8883952720314, None, None, 94.5053654360276, None, 101.055304378006, None, None, 101.913736690014, None, 100.24832780401, None, 90.1416678500229, None, 108.502581190037]"
CCC1(C)CCC(N)CC1,"[87.4032185739812, 82.6856059119427, 85.1109281969902, None, None, None, 87.084444002037, None, None, None, None, None, None, None, None, 98.9518942100371, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNC(=O)C1CNC1,"[83.5239579360019, 98.3168551019996, 99.7312603879599, None, 89.7356695270135, None, None, None, None, 101.03334156299, None, None, 91.3069520630058, None, 107.832401578017, 94.1840808280183, None, None, 93.672033484027, None, None]"
C[C@H](CCO)C(C)(C)N,"[None, None, 88.2516107419794, 98.8245098830021, None, 82.3329458540126, None, 88.6620016280134, 98.5477784139873, None, None, None, 95.7459507289987, None, 91.0503008820117, None, 107.915860274984, None, None, None, None, None, None, 100.506234003001, None]"
C[C@H](CCN)C(C)(C)N,"[None, None, 77.8186461079958, 84.6415514650338, None, 79.2769770239879, None, 82.9767700880279, 97.2902503780233, None, None, None, 93.4988410000006, None, 88.2058025850237, None, 98.1838231940145, None, None, None, None, None, None, None, 98.7655240370083, None]"
CN(C)C1(CO)CCC1,"[76.1877502170114, None, 80.1837275290528, 78.0138014070025, 94.3440956230067, None, None, None, None, 86.6169497970045, None, None, None, None, None, 91.8522573840201, None, 98.5822914090072, None, None, 98.5904490260223, None, None, None]"
CO[C@@H]1CNCC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 94.3635484020289, None, None, None, 92.085063223003, None, 96.2040322990192, 91.3195022430097, None, 98.4668297530134, None, None, 100.582162592023, None, None]"
CC(C)(N)C1CCC1,"[81.3483842330372, None, 86.1369054120037, 81.2969284950244, None, None, None, None, None, None, None, None, None, None, 98.6456698180255, None, 97.1365106730191, None, None, 98.6280995660342, None, None, None]"
CC1(C)CC[C@H](CN)C1,"[83.7900217520079, None, None, None, None, None, 86.8227727490199, None, None, None, None, None, None, None, None, 95.0858112610245, None, 94.2700495610153, None, None, 89.9509051140051, None, 98.1041295510017, None, 95.1033815130158, None]"
CC(=O)OC[C@H](N)CO,"[None, None, None, 95.3976832339505, None, None, None, 98.8728280759871, 97.1904764469899, None, None, 98.8107046850012, None, None, 100.832538682997, None, 92.6353886160047, None, 106.06910128801]"
OCCCC1CNC1,"[95.2144506059851, 85.9059820999804, 89.7099416580071, 89.1828340979825, None, None, None, None, 103.601108390999, 93.5697495169999, None, 97.5299588160245, None, 96.3960500529981, None, 98.2183361889987, None, None, 93.6569732679937, None, None]"
C/C=C(\CCN)C(=O)O,"[102.802916943016, None, None, None, 87.5958638370299, 104.800905599001, None, None, 83.8979533000207, None, None, 106.677785018007, 85.8281709839985, None, 89.5856948759998, None, 99.4595489910039, None, 111.228480286003]"
CCCCCC1CNC1,"[89.2775879570286, 87.528092864987, 87.7546236140214, 89.1251032699856, 90.0186760860124, None, None, None, None, 100.136631202042, None, None, 97.1095277860159, None, 96.562339938042, None, 96.8754669290362, None, 96.7643978360312, None, 98.1229548210255, None, None, 92.8845096890178, None, None]"
CNc1ccncc1NC,"[70.5288740550665, None, None, None, None, None, None, None, 67.340500826055, None, 92.0838082050775, None, None, 84.9440108030549, 111.839674052065, 105.979367501058, 104.833536067062, 82.2482321390482, 92.1346364339492, None, None]"
NC1(CCO)COC1,"[92.1704044470373, 88.3595422900279, 89.0058765600369, 96.6903517740041, None, None, None, None, 100.120315968048, None, 99.5706180840445, None, 91.1852153170277, None, 105.575251705044, None, None, None, None]"
COc1c(CO)cnn1C,"[54.2073649650044, 108.048892183041, None, 106.166365183014, 86.8905437210271, None, None, None, 84.1407992830496, None, 96.7618878000376, None, None, 86.7518642320562, None, 105.235141827047, 114.528550117018, 93.4574254059981, None, None]"
Cn1ncnc1CCO,"[None, None, None, None, None, 111.510859336004, 78.3281834160291, 96.3546344589957, None, 94.4658323690204, None, None, 116.030179154043, 90.4221643730281, None, 94.4375944640203, None, 103.325004431018]"
CNOCC1CC1,"[68.6758399780009, 55.2302046349902, None, 94.7820969050066, None, None, None, 94.5336033409563, None, None, 78.190131436021, 93.7398044559629, None, 105.724598847024, None, None, None, None]"
CNOCC(C)C,"[68.8233045930566, 54.6848993140829, 55.7297017990846, 84.6804570230783, 88.7667956310698, None, 94.5066204540957, None, None, 78.311868182106, 94.7067958250897, None, 95.845097151105, None, None, None, None, None, None]"
CC[C@H](O)C1CCC1,"[90.4686000389822, None, None, None, None, None, None, None, 99.5988559890089, None, None, 97.926544504022, None, None, 103.924903035002, 97.6993862460248, None, None, 98.9914272770087, None, None, None]"
COCc1cnc(N)cn1,"[83.6387920829973, 73.4668711930324, 96.8817420190203, None, None, None, 107.737020210043, None, None, None, 95.4447464090101, None, None, 82.5456714050463, None, 107.123316408023, 95.5646006280285, None, 105.338680812035]"
COCc1nc(CO)co1,"[85.7453397959579, 71.8999812199577, 106.027058184902, None, None, 106.641389495992, 85.0293520269821, None, None, None, 96.7951457768823, None, None, 83.0501886409853, None, 81.9997385749978, None, 103.480626662982, 119.795233154026]"
CC(=O)[C@H]1OC(=O)N[C@@H]1C,"[88.9600684029742, None, None, None, None, None, None, None, None, None, 94.0259485598825, None, None, None, 107.150926803989, None, 100.909094780982, None, None]"
CON/C=C1/N=CN=C1C,"[54.0774706020113, 34.6290841649965, None, None, None, None, None, None, 105.349975974042, None, 97.9949429850277, None, None, 67.829957846032, 103.147419384038, 112.745169539062, 85.8953144470073, None, None]"
CCONC=C1N=CC=N1,"[90.8118474619717, 54.8405215459753, 44.2193042119677, 97.8079453030004, None, None, None, None, None, None, None, None, None, 96.128731219031, None, 74.7482445709718, 110.598461250024, 112.74767957502, None]"
CCOc1cc(CO)on1,"[90.7867471019994, 75.771084241029, 108.867163919008, None, None, 106.020155585991, 82.5751643280432, None, None, None, 101.556684068988, None, None, 96.4619384980101, None, 121.215286021007, 80.3299371260047, None, 103.696489759008]"
CN(CCO)C1CCC1,"[79.4583271250294, 82.4609576900105, 80.9480334910136, 97.2507173110161, 82.2871376970213, None, None, None, None, 92.3360668230114, None, None, 91.5573281540157, None, 91.9495212790242, None, 105.629217479015, 91.7775838130303, None, None, 99.0466480690119, None, None, None]"
O=CC1(O)CCOCC1,"[None, 78.5678918540303, 84.4137656980025, None, None, None, None, None, None, 88.3708374519994, 104.285720710018, None, None, None, None, None, None, None, None]"
C[C@@H](CO)N=C(N)N,"[None, None, 99.3867579469736, None, None, 99.0654733390001, None, 101.018908855991, None, None, None, 93.1944991350199, None, 102.913986036021, 98.1562127980129, None, None, None]"
CCn1cc(O)ccc1=O,"[83.6306344659822, 75.159890474967, None, None, 110.942963690975, None, None, None, None, None, 101.410474472001, None, None, 94.8335526430194, None, 112.03671187796, 75.7277861199956, 109.782699550015, 114.328374746024]"
COC(=O)C1CC2(CC2)C1,"[None, 100.374457113012, None, 93.8809939810345, None, None, None, None, None, None, None, 98.1009920060096, None, None, 91.1067766920474, None, None, 106.753086098031, None, None, None, None, None]"
CNC1CC(C(=O)O)C1,"[85.6097978519791, 86.8428530370049, None, None, 96.6081480950333, None, 112.401294607003, None, None, 93.0652322810252, None, None, 95.2759464880439, 92.2965337560042, None, None, 92.3448519490249, 111.166356895017, None, None]"
NC(=O)CC1(N)CCC1,"[102.117677114999, None, 88.5277147020314, None, 89.1558512110149, None, None, None, None, 112.495420957015, None, 93.405969668021, None, 97.2274994780034, None, None, None, 100.58341761002, None, None, None]"
CCN1CC(=O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.15169141804, None, None, 90.8325552590264, None, 75.7290411380281, None, None, 100.582162592023, None, None, 91.4004509040194, None]"
CO[C@@H]1C[C@H](N)C1(C)C,"[81.9564404540001, None, None, None, None, None, 88.109166199018, None, None, 95.2389234570303, None, None, None, 99.0115075650293, None, None, 97.6397728910326, None, None, None, None, None, None, None]"
CNC(=O)N(C)CCCN,"[96.0879431339556, 98.6425322729978, None, 94.7971571210043, 88.6657666820038, 89.8705839620296, 85.4949637049837, 86.2492295230055, 90.9147589379972, 92.3153590259923, None, None, 103.100356209015, 92.2325278380231, None, None, 96.5359845599659, None, 99.6986299200066, None, 91.9614439499941, None, 99.9665762630435, None]"
Cc1c(N)cncc1CO,"[105.600979574015, None, 106.727985738058, None, None, None, None, 99.1847000490201, 85.2828656630198, None, 89.72123682005, None, None, 93.39843956004, None, 105.469202684062, 106.749948553039, 84.8235290750737, None, 103.523297275017]"
NCc1cncc(CO)c1,"[75.2044436140328, 95.1134216570262, None, None, None, None, 99.1520695809954, 83.54278320599, None, None, None, None, None, None, None, None, None, None, None, None]"
CNNC(=O)CCC(=O)O,"[74.288280474063, 84.5562102411066, 82.2250143060711, None, 90.9191515010931, 84.1702922060822, 96.9463754461425, None, 113.183170821097, 95.3637977481431, None, None, 85.0331170811153, 81.1651516051075, 93.6356379620119, None, 92.7527327992435, None, 113.342558107123]"
CC(C)OCC1(CN)CC1,"[85.6825888959737, None, 85.3255362749834, 83.9042283900049, 92.7326525110089, 90.7139560580048, 85.6744312789943, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCC1(C#N)CCC1,"[88.3538947090065, 87.2632840669778, 87.2319086169143, 78.524593732997, None, None, None, None, None, None, 101.48326551596, None, None, 94.3246428440201, None, 94.7256210950065, None, None, None, 99.1972502289884, None, None, None]"
CN(C)CC1(CN)CCC1,"[80.1554896240171, None, 79.9866897030152, 81.5052614830335, 81.8648241400174, 88.098498546045, None, None, None, None, 91.3163646980177, None, None, None, None, None, 91.1971379880333, None, 90.233911673004, None, 102.543755726029, None, None, None, 97.8430858070187, None, None, None]"
CN(C)CC1(C#N)CCC1,"[77.868219319049, None, 80.3111118559452, 72.3756330420409, None, None, None, None, None, None, 92.3900325970535, None, None, None, None, None, 89.9515326230392, None, None, None, 98.7517188390431, None, None, None]"
COCC1(C#N)CCC1,"[85.8733516320271, 86.990945160952, 78.5609892550121, None, None, None, None, None, None, 96.1337512910183, None, None, 94.8548879490012, None, None, None, 99.2562360750178, None, None, None]"
CCOCC1(C(=O)O)CC1,"[88.7398127439239, 89.5593394979593, 84.1301316300052, None, 105.204393886017, None, 111.234755376023, None, None, None, 101.379099022044, None, None, 94.8009221750304, None, 95.5476578850356, None, 112.895144190004, None, None, None, None]"
CCCOCC1(C#N)CC1,"[90.4541673320186, None, 87.695637767992, None, 89.6114227450062, None, None, None, None, None, 100.086430481991, None, None, 98.0407511419833, None, 94.559331210034, None, 95.0864387699873, None, None, None, None, None]"
CCCOCC1(CN)CC1,"[90.2508544160326, 85.2094471099911, 85.7516148859777, 84.5731529840282, 93.4831532750045, 90.8545180740066, 85.852643835008, None, None, None, 99.8975502730395, None, None, 97.8581460230163, None, 93.9299396829823, None, 93.4637004960179, None, 90.4008290670463, None, 101.603119735014, None, None, None, None, None]"
CN(C)CC1CC(O)C1,"[76.1312744070113, None, 78.6463304790106, 81.0465524040145, None, None, 97.8951690539942, None, None, 91.4776345110028, None, None, None, None, None, 90.8281626960375, None, None, None, None, 93.852128567036, 102.342325337002, None, None]"
CC1(C(=O)O)CC(N)C1,"[84.9527959290327, 95.6511968700239, None, 112.400667098004, None, None, 91.0063752520156, None, None, 103.064588196033, None, None, 113.40781904303, None, None, 92.8688219640217, 101.335173392012, None, None, None]"
COCC(COC)NN,"[None, None, 79.267564388976, None, None, None, 69.5436849249143, 70.0594973230388, None, None, None, None, None, 90.7032884050317, None, None, None, None, None, 81.2642980270355, 83.4605795269836, None]"
CC1(C)C[C@H](N)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.1302355829993, None, None, 98.9117336339959, None, 91.2749491040152, None]"
C=CCC1(N)CCCC1,"[None, 101.34395851799, 67.4842003870132, 85.8633114880168, None, None, None, None, None, 109.389251407045, None, 105.275929912015, 85.8639389970152, None, 100.200637120023, None, None, None, None, None, None, None, None, None]"
C[C@]1(C(=O)O)CCN1,"[None, None, None, 111.424263093972, None, None, None, None, 102.526185474002, None, None, None, 100.498076386021, None, 95.57589579, None, 96.5861852800175]"
C=C[C@H](N)COC,"[None, None, None, None, 87.1220945420132, 85.5037488309972, 109.556796310015, None, 107.654816531001, None, 102.425156525007, None, 95.8212518090226, None, 95.5351077049959, None, None]"
Cn1cc(CNN)cn1,"[None, None, None, None, 57.1271643420163, 67.5620115030308, None, None, None, 93.2139519140421, None, None, 117.880075686046, None, None, None, 79.8442451600181, None, 114.903800499034]"
C=CCO[C@H](O)C(C)C,"[None, 96.2285051499931, 70.6104502249675, None, None, None, 89.0140341770163, None, 109.703633416001, None, 106.933181181004, 79.9076235690008, None, None, 103.795008672009, 96.0477825579857, None, None, None, None, None, None]"
COC(=O)C12CC(CN1)C2,"[92.9177676660408, 101.375961477016, None, 101.90746160003, None, None, None, None, None, None, None, 98.2572417470431, None, None, None, None, 107.969198539992, 94.4972078190482, None, 92.1252237990443, None, None]"
COC1(CN)CCC1,"[82.1082976319378, 89.6183253440244, 80.3236620360205, 89.0108966320242, None, None, None, None, 94.0924645140356, None, None, 88.9249278990273, None, 99.6578418350383, None, None, None, 98.854630315033, None, None, None]"
COC(=O)C1(OC)CNC1,"[None, 99.1388918920287, None, 88.943125660017, 79.3899286440237, 83.5314880439829, None, None, None, None, 98.1970008829099, None, None, 95.8890227810298, None, None, None, None, 92.7878733030121, None, None]"
COC1(OC)CC(CN)C1,"[None, 91.2209833300088, None, None, None, None, 82.5519464950304, 86.298802734023, None, None, 94.9910574020497, None, None, None, None, None, None, None, 97.5657268290412, 90.038756374033, None, 100.961805537063, None, None, None]"
COC1(C(=O)O)CNC1,"[None, 80.2345557580314, 90.8789909249805, None, 110.655564569023, None, None, None, None, 97.1528259070493, None, None, None, None, None, 96.0986107870357, None, None]"
CO[C@@H]1CC[C@H](N)C1,"[None, None, None, None, None, None, None, None, 94.7413088200383, None, None, None, 96.2134449340311, None, 95.7177128240343, None, None, None, None, 95.9618138250244, None]"
CCn1nncc1C=O,"[85.8087182050119, 106.741790935952, None, None, None, None, 107.61842100895, None, None, 101.607512298003, None, None, 91.2341610190112, None, 117.480979962019, 91.0879514220236]"
Cc1cc(CN)cc(=O)[nH]1,"[105.539483691992, None, None, 93.9751203310109, 76.6797172730178, None, None, None, None, None, 88.1857222970031, None, None, 115.036832407019, 77.4377481450301, None, 100.159221526021, None, 114.562435603004, 97.3655514580116]"
Cc1cc(CN)cc(N)n1,"[99.6308589479994, None, None, 93.7749449600169, 76.9545662150372, None, None, 107.02981756701, None, None, 91.0935990030094, None, None, 112.46906557901, 78.2779826960489, None, 99.577520683027, None, 112.425139949049, 97.0147739270411, None]"
CCN(CC)C(=O)CNN,"[81.9940909939764, 89.2217396559913, None, None, 93.4743681489553, None, 76.9539387060031, 63.5152059620464, 67.3932115819932, 100.781082945056, None, None, 91.1488197950483, None, None, None, None, None, None, 79.0215808609906, None, 78.9619675060698, 79.9333514380428, None]"
NNCC(=O)N1CCCC1,"[67.4842003870132, 62.9121698129995, 77.8079784549871, None, 93.5521792649729, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CCC(CNN)CC1,"[82.3009428949864, None, None, None, None, 67.2470019850057, 67.984325059999, None, None, None, 91.6520820130261, None, None, None, None, None, None, 94.7243660770097, 90.6505776490221, None, 79.2487391190235, 79.7739641519815, None, None, None, None, None]"
CCc1nc(C=O)co1,"[79.6195969379789, 112.290225513998, None, None, 104.416242581938, None, None, None, None, 101.242929569031, None, None, 86.8692084150453, None, 91.6746723370404, 120.218801729026]"
COc1cnnc(N)c1,"[76.2724639320116, 102.851235136037, None, None, None, None, 109.123187591075, None, None, 97.0593270660713, None, None, 108.456773033045, 97.3479812060559, None, 113.57536394607]"
O=CC1(C(=O)O)CCC1,"[None, 74.9854429729437, 82.1503407350456, None, 110.535082841006, None, None, None, None, 89.6616234650221, 112.609627595012, None, None, 99.3309096460433, None, None, None]"
C[C@@H]1CO[C@H](CO)CN1,"[None, None, None, None, None, 96.6934893189962, None, None, None, 100.334924046005, None, None, None, 94.6227096190167, None, None, 93.6412855430333, None, None, 90.0280887210243, None, 93.8044378830137]"
NCCCC(=O)NC(N)=O,"[89.7902628100184, 84.0222000819924, 87.8895380490018, 92.0750230790284, None, None, 109.270652205988, 107.50233184403, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1(CN)CCCC1,"[88.1857222970388, 82.6341501740012, 76.4393813260182, 86.2555046130253, None, None, None, None, None, 98.9305589040197, None, None, 96.2517229830415, None, 90.0287162300227, None, 97.9742351880443, None, None, None, None, None, None, None, None, None]"
COCCC1(C#N)CCC1,"[85.2935333159929, 86.0791745839355, 88.3093415699407, 82.6987836009807, None, None, None, None, None, None, 95.7566183820431, None, None, 93.7592572350208, None, 99.1752874140082, None, None, None, 98.9983298759912, None, None, None]"
CONCCC(C)C,"[53.9469487299842, 54.9239802430143, 68.217758408016, 83.7636663740031, 85.9963433960019, 87.0041228499901, None, 95.8733350560337, None, None, 78.763047153037, 92.838074023028, None, 97.678050940043, None, 94.7093058610477, None, None, None, None, None, None]"
Cc1ccc(CC#N)nn1,"[102.905828418971, None, None, None, 93.4147547940345, None, None, None, None, None, 91.669024756019, None, None, 110.900920587974, 111.863519393969, 84.5775455470171, None]"
CCCC(C)(OO)OO,"[None, None, None, None, 76.080446177997, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN1CC2(CC2)CNC1=O,"[92.9930687460291, None, None, None, None, None, None, None, None, None, None, 92.7558703440216, None, None, 88.7536179419961, None, None, None, None, None, 88.9330855160067, None, 106.712925522025]"
C#Cc1ncc(C)cc1N,"[None, 134.248647950953, None, None, None, 104.134491040972, None, None, 109.886238535003, None, None, None, None, None, None, None, None, None]"
CCCN(C)C(=O)C=O,"[90.8338102769875, 80.2929140949911, 95.2257457679923, 94.9502693170101, None, None, 74.4068796750133, None, 99.9640662269785, None, None, 97.7244866060328, None, 91.3207572610422, None, 90.4052216300352, None, None, 87.6128065800584]"
Nc1cc(O)cnc1N,"[107.219952794029, None, None, 111.40543782402, None, None, None, 105.739031554023, None, 83.0326183890296, None, 112.201746745043, 79.1709280030416, 105.899046349011, 84.0040023210383, None]"
C/C=C/OC[C@H](O)CO,"[105.402059220982, None, 101.064089504019, 65.6211261660086, None, None, None, 98.5986066430017, 86.7305289260388, None, None, 110.845072287008, 109.250571918039, 96.925040140018, None, None, 106.448744233014, 94.2505967820287, None, 106.904943276004]"
OC[C@@H]1CCO[C@@H]1O,"[94.9734871499871, None, None, None, None, None, None, None, None, 90.0061259060084, None, None, 97.3523737690092, None, 93.7485895820121, None, None, None]"
C=CC[C@H](CCN)C(=O)O,"[None, 100.667503816057, None, None, 84.559347786063, 88.7347926720793, None, None, 112.205511799033, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1CC(CN)(CN)C1,"[89.3710867980066, None, None, 82.1823436940005, 86.8328128930302, None, None, None, None, None, None, None, 95.8457246600321, None, None, 89.837953494005, None, 98.910478615999, None, None, None, None, None, None, None]"
CCCNCC1CC(C)C1,"[89.3127284610469, 80.3700977019746, 82.9121366610128, 83.5980039979933, 81.8616865950253, None, None, 90.0167935589815, None, None, 100.108393297042, None, None, 97.1860838840367, None, 90.2903874830398, None, 93.1806939370191, 90.2019087140135, None, 97.3605313860242, None, None, 96.6006179870167, 100.105883261013, None, None, None, None]"
CCC1CC(C(=O)OC)C1,"[88.8132312969882, 89.2167195839683, None, None, 94.3522532400218, None, 100.451013210998, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)NC[C@H](C)C1CC1,"[81.5749149819647, None, 81.0609851109781, 83.0715239469671, None, None, None, None, None, None, None, None, None, 89.5511818810156, None, None, None, 92.6699016109889, 90.368198598986, None, None, 99.9433584299951, None, None, 104.727487046008, None, None, None, None]"
COCCC1CC(CO)C1,"[85.0808077649949, 86.0496816610099, 85.4472730209971, 89.9540426589972, None, None, 87.325407458035, None, None, None, 95.3092044649956, None, None, 93.6582282860262, None, 98.0081206740657, None, 97.1321181100659, None, None, 97.6178100760167, 93.2591325619281, None, 103.176284798001, None, None]"
CC1CC(CNCCN)C1,"[90.31235029802, None, None, 83.2346762870189, 82.5419063510201, 83.8628127960024, 74.7827575659917, 87.5368779910361, None, None, None, None, None, 96.3590270220203, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](OCCN)C1CC1,"[None, None, 88.3030664799922, 80.474264195997, 88.7448328160182, None, None, None, None, 101.564214177005, None, None, None, 94.6490649970215, None, 90.6781880450238, None, 100.297273506029, None, 106.884235479021, None, None, None, None]"
CC1CC(CO)(CO)C1,"[89.3171210240002, None, None, 88.1581119010014, 95.7352830759899, None, None, None, None, 99.8787250030156, None, None, 95.604133695, None, None, 92.0951033670134, None, 103.132986677003, None, None, None, None, None]"
CC1(C)[C@@H](N)CC[C@H]1N,"[86.0258363189988, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.2869840160115, None, 95.2546111820264, None, 95.2596312540137, None, None, 99.2907490700377, None]"
C=CCC/C(N)=N/O,"[None, 98.7316385509868, None, 102.215568519001, 106.648919604008, None, 67.5814642820173, 109.556796310015, None, 106.210918322008, 83.2233811250117, None, 87.7395633980238, None, 88.7768357750088, None, 86.0314839000202]"
COCc1ncc(O)cn1,"[84.229905561003, 73.423573071999, 95.7729336159662, None, None, None, 112.931539712019, None, None, None, 95.8538822770472, None, None, 82.2363094680069, None, 103.72598268204, 87.8619276530358, None]"
CCNC(=O)N1CC(=O)C1,"[None, None, 97.5243112349674, None, 91.4217862100368, None, None, None, None, None, None, None, None, None, None, None, 83.1769454590219, None, None, None]"
Cc1cnc2nonc2n1,"[102.282084472976, None, None, None, None, None, None, None, None, None, None, 88.8747271790113, None, None, 105.374448825016]"
CC(C)(N)c1ccon1,"[72.2601713860114, None, 77.6379235160241, 100.255857912027, None, None, None, None, None, None, None, None, None, None, None, None, None, 119.547994608008, 116.712908946032]"
C=C[C@H](O)c1cnco1,"[None, None, None, None, None, None, None, None, None, 110.50747244504, None, 108.27542293204, None, None, 117.496040178016, 117.234368925035]"
CONC(=O)c1ccoc1,"[60.3619732369819, None, 75.8696031540656, None, 106.46066690402, None, None, None, None, None, 98.0696165560175, None, None, 85.1071631431424, 117.866897997043, 118.449226349142, 117.633464649133]"
C=CCc1cc(C)co1,"[None, 84.5875856910274, 95.7315180219994, None, None, 109.856745612006, None, None, None, 109.54048107602, None, 106.241666263038, 74.1665437280137, None, 118.124176687036, 90.3010551360128, None, None, 117.918981244019]"
Cc1c(N)cncc1O,"[106.156952548002, None, 106.751831080034, None, None, None, None, 113.224586414993, None, 91.5617207170046, None, None, 92.3517545480074, None, 106.457529359028, 106.089809085029, 86.7926523170246]"
CN(C=O)C1CC1,"[88.9851687630179, 92.4515284790052, None, 105.00735605998, None, None, None, 92.6987670250231, None, None, 93.1028828210015, 99.3660501500259, None, None, None, None]"
CC1(N)CC(O)C1,"[85.6606260810291, 90.8156125159978, None, None, 99.0654733390001, None, None, None, None, None, 99.9094729440094, None, None, None, 95.6355091450278, None, None, None]"
Cc1cnnc(CN)c1,"[None, None, None, None, None, 93.7266267670319, 78.3645789380443, None, None, 90.5024855250393, None, None, 107.273291059037, 74.5806996680382, None, 99.3666776590243, None, 110.739023266026]"
CN(C1CNC1)C1COC1,"[79.2907822219887, 82.5764193460043, None, None, None, 81.8830219010072, None, None, None, None, None, 92.8393290409892, None, None, 93.1480634689945, None, None, 93.0815475150197, None, None, 92.6378986519984, None, None, None, None]"
Cc1ccnnc1CN,"[103.752338059974, None, None, None, None, None, 93.3582789839988, 78.1644035670146, None, 90.7553716520072, None, None, 111.097330905013, 107.705017251017, 74.1188530440271, None, 99.9985792219984, None]"
CC1(C)CCO[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6178100760167, None, 93.0432694660093, None, None, 89.4670956750139]"
CNCC[C@H](O)CNC,"[81.9834233410034, 82.8180103110364, 81.3816422100246, None, None, None, 82.9240593319827, 84.1690371880497, 91.5523080820283, None, None, 91.9721116030385, 89.9760054740131, None, 96.8045584120368, None, None, 103.992674007044, 92.5180444330156, None, 94.9684670780354, 92.2871211210279, None, None]"
OCCO[C@@H]1CCNC1,"[97.8782263110013, 85.0180568650106, 86.7587668310031, None, None, None, None, None, None, 104.905699602022, 94.1363901439961, None, 94.7795868690129, None, None, 97.3222533370139, None, 89.9370999160043, None, 91.8585324740043, 87.3523903450025, None]"
COC(=O)CCN(C)C#N,"[94.0780318070007, 101.932561960002, None, 93.4241674290108, 80.0833260889852, 77.0292397859557, 78.7216315589632, None, None, 97.9717251520149, None, None, 93.8791114540036, None, 92.2751984499867, None, 93.7749449600169, None, None]"
NC1CC(CC(=O)O)C1,"[88.8828847960264, None, None, 86.6257349229823, None, None, None, None, None, 97.893286526999, None, 90.8953061590106, None, None, 96.4895488940117, 91.7449533450057, None, 112.026671734021, None, None]"
CC1(C)C[C@H](CN)O1,"[88.5076344140107, None, None, None, None, 89.2939031909874, None, None, None, None, None, None, None, None, 102.294007144017, None, None, 89.7375520540088, None, 100.683191541018, None]"
COC(=O)C1(C)CC(=O)C1,"[None, 100.613538042015, None, 92.1208312360554, 84.6026459070607, None, None, None, None, None, 98.481889969011, None, None, 100.964315573057, None, None, None, None, None, None]"
CNCC1COC1,"[82.6517204259569, 82.6316401380076, 83.2252636520069, None, None, None, None, 91.7185979670009, None, None, 93.0395044119475, 89.7896353009843, None, 98.7416786949972, None, None, None, None]"
CC1(C)C[C@H](CO)N1,"[85.7886379169913, None, None, None, None, 98.8019195590234, None, None, None, None, None, None, None, None, 101.35650869803, None, None, 92.0850632230387, None, 106.901178222014, 95.8212518090226]"
CC(C)C1(O)COC1,"[89.2575076689723, None, 87.7282682359809, 99.6045035699946, None, None, None, None, None, None, None, 96.7618878000019, None, None, None, 102.744558606021, None, None, None, None]"
COCCN1CC(N)C1,"[84.320894366023, 84.9540509469939, 78.4750205219438, 80.931090747985, None, None, 90.5426461010093, None, None, 95.3650527660329, None, None, 93.550296738049, None, 90.0864470580196, None, None, None, 93.5007235270315, 100.010501893004, None, None, None]"
CN[C@H](C)c1nccn1C,"[83.6682850059585, None, None, None, None, None, None, None, 80.0714034179797, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC1CN(CCO)C1,"[90.3067027170343, None, None, 83.3357052360135, 81.4927113029938, 97.3686890030037, None, None, 101.772547165014, None, 93.0715073710094, None, None, 92.4345857360123, None, 92.4810214020378, None, 105.309815398036, None, None]"
COC(=O)C1CC(C=O)C1,"[92.2846110849986, 100.483643679022, None, 93.5164112520276, None, None, 84.0843234730139, None, None, None, 97.8355556990377, None, None, 91.1783127180095, None, None, 87.4289464430233, 88.780600829035, None, None]"
C=CCC[C@H](O)C1CC1,"[None, 98.8025470680218, 75.5633787619827, None, None, None, None, None, None, 109.541108585019, None, 105.063204361017, 83.4969750490343, None, 98.0809117180246, None, None, 104.530449220042, 105.899046349011, None, None, None, None]"
O=C(O)CC1=COCC1,"[None, 111.002577045967, 78.608679938963, 104.376709514967, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)CCCNC#N,"[94.0585790280142, 102.630979477022, None, None, 88.0413952270108, None, 82.3398484529952, None, None, 98.7448162400249, None, None, 93.038249394022, None, 98.0476537410373, None, 91.6389043240594, None, 94.08054184303]"
CCN1CC(CN)C1,"[82.6385427370258, 81.2617879910062, None, None, 84.0033748120042, 85.8200133670191, None, None, 100.24644527705, None, None, 90.7139560580405, None, None, None, 99.0849261180223, 89.7287669280309, None, 98.626217039039, None, None, None]"
Cc1cn(C(C)C)cn1,"[108.304915855001, None, None, None, 83.1254897209378, None, None, None, None, 90.6311248699999, None, None, 119.165214118011, 90.373218671009, None, None, None, None, None, None, 114.978474069988]"
CN(C)C1(C#N)COC1,"[82.4960981939931, None, 75.3130026710084, None, None, None, None, None, None, 93.9926905830378, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CCN[C@H](C)C1,"[84.9151453889851, None, None, None, None, None, None, None, None, 94.6572226140009, None, None, None, 99.724357789013, None, 90.2533644520262, None, 95.0042350910165, None, 100.899682146006, None, None, 99.7413005320059, None]"
Cc1cccn1CCC#N,"[110.767888680025, None, None, None, None, None, 75.1573804389733, None, None, None, 86.4067342820359, None, None, 117.506080321991, 117.582008911013, 117.891370848017, 92.2689233600025, None, 92.5600875360165, None]"
Cc1ccc(OO)o1,"[113.395268862954, None, None, None, 87.5268378469901, -0.869099965017259, None, None, 85.3951897740216, None, None, 116.037709262024, 119.918852426999, None]"
Cc1occc1OO,"[None, None, None, None, None, 86.1695358799927, None, None, 85.9950883780051, None, None, 117.711275765008, 127.017861744018, None]"
OOCc1ccco1,"[42.7578357509835, 53.7417532870029, 107.004717207002, None, None, None, None, None, None, 83.8628127960024, None, 118.510094722024, 118.508212195029, 117.822344858013]"
Cc1cc(OO)co1,"[112.356741468008, None, None, 85.6794513509816, 15.9217858570012, None, None, None, 86.9752574359916, None, None, 119.494028834001, None, 119.005826831986]"
CC(C)(N)c1ncon1,"[None, None, 76.9338584179825, 103.884114949998, None, None, None, None, None, None, None, None, None, None, None, 101.084169792004, None, 117.093806908998]"
CNC1(CO)COC1,"[83.5208203909741, 89.2913931550294, 84.896320118997, 97.7746873259774, None, None, None, None, 92.2890036480232, None, None, 96.1387713630056, 92.0800431510157, None, 105.568976615024, None, None, None, None]"
CCC1(C(C)=O)COC1,"[88.7630305769723, None, 82.1729310589886, 83.7793540989991, None, None, None, None, None, 99.6973749020098, None, None, 97.1383932000144, None, 93.7052914610144, None, None, None, None, None, None]"
CCC[C@](CC)(CN)OC,"[87.9259335709813, 86.6069096529942, None, None, 88.4128805549646, None, 86.854148199012, None, 82.9912027950272, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCC1(O)COC1,"[90.8156125159621, 89.4388577699425, 99.9094729439737, None, None, None, None, 99.8843725840014, None, None, 98.8150972479901, None, None, None, None, None, None]"
COC(=O)[C@H](O)CC1CC1,"[None, 103.435446014989, None, None, None, None, 99.6396440739772, None, None, None, 98.5942140800128, None, None, None, 108.793745365979, 97.999963057015, None, 105.013003641001, None, None, None, None]"
COC(=O)[C@H](N)C(C)(C)O,"[None, 101.076639683987, None, None, None, None, 84.647826555018, None, 99.7889912160282, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC1(C)CNC1,"[86.5849468379783, 84.53173738999, 88.9217903539995, 89.5787922769815, None, None, None, None, 101.200258957032, None, None, 93.2547399990462, None, 100.387007293016, None, None, None, None, 95.2928892310368, None, None]"
ONCCn1ccnc1,"[64.2876695409866, 71.1212425509977, 79.4162840219929, 83.9161510610104, None, None, None, None, None, 72.8864253679997, 80.7177376880243, 94.1213299279984, None, 93.0545646280165, None, 118.710897602017, 115.324859038005, 115.54887975101]"
C=C=CCNC(C)=O,"[None, None, None, 85.3192611850349, 98.6601025249891, 89.2819805199819, None, None, None, None, 78.8050902560378, None, 107.593948158012, 97.3906518180195, None, None]"
COc1ccc(OC)[nH]1,"[44.160945875115, 106.804541836115, None, None, None, None, None, None, None, None, None, None, 118.176259934118, None, None, None, None, 69.0623855221307]"
COc1cnc(OC)[nH]1,"[46.2411382099995, 107.196734960981, None, None, None, 109.502830536008, 52.8168050210196, None, None, 97.683071011959, None, None, 116.721066563011, None, None, None, 74.5173212589842]"
C=CCCCON,"[None, 99.0190376730103, 75.0645091069938, None, 57.2633337949935, 57.5720682230344, 109.657197750011, None, 105.684438271018, 83.7850016800205, None, 98.1888432660018, None, 93.9726102950172, None, 81.9005921530341, None]"
CC(=O)[C@]1(CO)CO1,"[88.5754053859823, None, None, None, 94.8335526430194, None, None, None, 94.1941209720286, None, None, 92.2149575860318, None, None, 104.965312957014, None]"
NC(=O)CC1(N)COC1,"[103.035722782035, None, 89.8366984760081, None, None, None, None, None, None, 114.772651118008, None, 96.0421349770356, None, 100.893407056022, None, None, None, None, None]"
CC[C@@H](C)[C@@H]1COCCN1,"[87.9184034630003, None, None, None, None, None, None, None, None, None, 99.1621097250414, None, None, 95.7974064670114, None, None, 99.206662864036, None, None, None, 94.3265253710511, None, 95.8024265390344, None, 91.69914518805, None, 93.2377972560176]"
CC(C)N(C)C[C@@H](C)N,"[82.0587244209916, None, 76.2473635720036, 77.2382002830345, 79.412518968038, None, None, None, None, None, None, 91.461319277044, None, None, None, 90.5821791680165, None, None, 96.5196693260427, None, None, 100.562709813037, None, None, 100.509371548029, None]"
CN1Cc2cn[nH]c2C1,"[77.967365740977, None, None, None, None, None, None, None, None, None, 90.1297451790173, None, None, 83.7699414640229, None, 115.200612255998, 107.703134724022, 79.5926140510114, None]"
NC[C@H](N)C1COC1,"[88.4837890719996, None, None, None, None, None, None, None, 98.4298067219998, None, 90.717721112031, None, None, 101.261127330021, None, 98.3049324310297, None, None, None, None]"
N#CC1COC1,"[None, None, None, None, None, None, 92.241940473035, None, None, None, None]"
Nc1oncc1C(=O)O,"[124.524768486998, None, None, None, None, 124.689175845011, None, None, None, 96.9495129910276, None, None, None]"
CCNc1cc(CC)on1,"[83.1568651710013, 78.8000701839792, 107.690584543982, None, None, None, None, None, None, None, 100.440973067023, None, None, None, None, 93.8715813460226, 119.766367740027, None, None, 100.457915810016, None, None]"
C[C@H]1COC[C@@H](C)C1O,"[None, None, None, None, None, None, None, None, None, 99.4620590269975, None, None, None, 94.5041104179951, None, 94.5066204539887, None, None, 99.4796292789888, None, None, None, None]"
CO[C@]1(C)CCCNC1,"[None, None, None, None, None, None, None, None, None, 94.4294368470052, None, None, 99.9584186459928, None, None, 98.8263924099973, None, 98.2867346700043, None, 91.7311481470048, None, 95.2345308940058, 92.8688219640217, None]"
Cc1cc(NC2CC2)no1,"[111.72797744999, None, None, 103.517022184961, 90.7403114359739, None, None, None, None, None, None, 89.7670449770056, None, None, 120.32234071405, 90.5777866050276, 98.6218244760144, None, None, None, None]"
OCC[C@H](O)C1CNC1,"[96.5008440559832, 87.9792718359893, None, None, None, None, None, None, None, 104.045384763018, 93.6180677100206, None, 99.283218962021, None, None, 104.452638104025, 98.9475016470126, None, None, 92.2024074060278, None, None]"
CN[C@H](CCO)C1CNC1,"[83.1192146309893, None, None, 89.1106705629863, 97.5381164330039, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNCC[C@@H]1CCNC1,"[82.3718514119858, 82.4327197849748, None, None, None, None, None, None, None, 91.3364449860026, None, None, 92.7991684650193, 89.8981943580312, None, 97.6498130350073, None, None, 95.9128681230053, None, 89.1439285400094, None, 90.5018580160052, 88.7184774380135, None]"
CN[C@@H]1CCOC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 90.5991219110094, None, None, 93.1919890990262, None, 99.1269692210231, None, 94.9057161780155, None, 95.1949978269986, None, None, 99.2242331160273, None, None]"
CNOCCOC,"[69.1728271060302, 54.1013159439868, 54.6014406170082, 82.5400238239892, 84.904477736012, 83.8094745310301, 94.5913341690245, None, None, 78.5917371960058, 93.7372944200049, None, 92.9999713450117, None, 95.4321962290061, None, None]"
N[C@H](CCO)C1CNC1,"[None, None, 89.8448560929875, 98.0727541009739, None, None, None, None, None, 100.485526206017, None, None, 99.450136355992, None, 91.5391303929903, None, 105.333660740012, 98.788741870021, None, None, 93.2930180480209, None, None]"
CN1CCC2(CC(N)C2)C1,"[79.4369918190119, None, None, None, None, None, 88.6312536870197, None, None, None, None, 90.3763562160367, None, None, 89.2116995120166, None, 95.2533561640296, None, None, None, 90.9304466630289, 97.5889446620183, None, None, None, 87.5833136570616, None]"
CC(=O)N1CC(CO)C1,"[88.4304508069559, None, 94.5555661559008, None, None, 88.7598930319802, None, None, None, 97.160983523993, None, None, None, None, 99.5950909349827, 93.7849851039915, None, None, None, None]"
Cc1c(CN)cnn1O,"[None, None, None, None, None, None, None, 70.2546526220098, None, 89.3008057900057, None, None, 82.6711732049791, None, 99.381737875022, None, 115.725209779922, 76.4111434210181]"
CC[C@H](C)NOC,"[89.4413678060432, None, None, None, 55.119135542021, 53.5911511270264, 99.1363818560351, None, None, 97.1779262670216, None, None, 100.319236321009, None, None, 78.9029816600404, 95.2884966680122, None, None]"
COCCC1(CN)CC1,"[84.9753862529757, 84.422550824016, 82.901469008004, 95.7051626439946, 88.154346847011, 84.5223247550138, None, None, None, 95.3016743570146, None, None, 92.7213573490017, None, 96.5711250640198, None, 89.751984761008, None, 98.4812624600126, None, None, None, None, None]"
CCn1cncc1OC,"[85.1209683410362, 69.5016418219848, None, None, None, None, 107.545629965027, 50.7133948530154, None, 101.677793306039, None, None, 92.1804445910119, None, 114.962786345027, 115.738387469031, 97.7357817680043, None, None]"
COCCn1nnnc1N,"[86.5485513159988, 89.1018854370085, None, 87.0298507189965, None, None, None, None, 120.061296969996, None, 96.6633688870366, None, None, 95.1824476469946, None, None, None, 98.3011673770036, None]"
CNc1nc(C)oc1C,"[None, 105.242671934992, None, None, None, None, None, None, None, 91.2718115590231, None, None, None, 85.9047270820192, None, None, None, None, None]"
CN1C(=O)C[C@H]2NCC[C@H]21,"[97.1289805650025, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.6720334839913, None, None, 93.5892022959865, 89.8279133499946, None, 98.5138929280016, None, None]"
NCC(=O)NC1COC1,"[None, None, None, None, 102.090066718997, None, None, None, None, 98.7830942890353, None, 85.1448136830473, None, 107.625951117038, None, None, None, None, None]"
CN1C[C@@H]2CNC[C@@H]2C1=O,"[96.9426103920093, None, None, None, None, None, None, None, None, None, None, 92.1032609839928, None, None, 91.5636032439998, None, None, 88.6557265379935, None, 93.0545646280165, 90.1278626520221, None, None]"
C[C@H]1C[C@H]2CNCC[C@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 100.948000339027, None, None, None, 96.184579519997, None, None, 89.6239729250102, None, 94.7431913469978, 91.1588599390229, None, 98.1028745330049, None, None]"
CO[C@@H]1CNC[C@@]1(C)N,"[80.9492885090104, None, None, None, None, None, None, None, None, 94.9828997850347, None, None, None, 89.2160920750055, None, 91.0408882469998, 89.437602752017, None, 101.163863435017, None, None, 99.4520188830229, None]"
CC(C)C1CNC1,"[87.9347186970661, None, 88.8515093460699, None, None, None, None, None, None, None, 95.3600326940813, None, None, None, 98.5295806530689, None, None, 92.9535356790576, None, None]"
CN(C)[C@H](C(=O)O)C1CC1,"[79.1226098099496, None, None, None, None, 109.737518901986, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCCC1(CN)CC1,"[87.5525657160322, 86.3960666289915, 84.6942622210434, 82.8958214270183, 95.8225068270194, 88.2597683589231, 84.6446890100259, None, None, None, 100.710174428057, None, None, 93.771179906062, None, 92.6435462330198, None, 96.6206982750373, None, 89.8611713270177, None, 98.5998616609272, None, None, None, None, None]"
CC(C)OCCC(=N)N,"[86.1456905379816, None, 86.0992548719918, 87.3618029799788, 82.5783018729639, 97.3498637330155, None, 105.140387968, None, None, None, 93.6218327640111, None, None, None, 92.7044146060088, None, 94.2825997410193, None, 94.6051393669897, 105.288480092019, None]"
CCn1ccc(=O)c(N)c1,"[None, 65.580965590003, None, None, None, None, None, 111.289348659028, None, None, 100.899054637043, None, None, None, None, 111.044620149039, 114.943961075039, 88.0533178980163, None, 112.437690129018]"
CN(C(=N)N)C1CC1,"[78.1487158420186, 91.0308481030251, None, 101.595589627033, None, None, None, None, 92.3906601060162, None, None, 97.4144971600307, 102.346090391028, None, 97.0505419400222, None, None, None, None]"
CC1(OCCN)CCC1,"[87.6849701149832, 89.3158660060033, None, 79.5762988169812, 89.1784415349936, None, None, None, None, 101.127467913002, None, None, 93.7874951399852, None, 90.9762548199846, None, 100.066350194006, None, None, None, 98.7253634610027, None, None, None]"
NCCC1=CCOCC1,"[86.5008606320122, 68.6381894379532, 99.285728997979, None, None, None, None, None, None, 98.7705441090313, None, 88.4655913110099, None, 86.4035967370081, None, 109.975972322026, 78.5754219620113, None, 95.0776536440095, None, 86.2598971760142, None]"
CC[C@@H]1CNC[C@@H]1O,"[89.9741229470179, None, None, None, None, None, None, None, 100.208794737038, None, None, 97.8110828480281, None, None, 89.7808501750421, None, 92.6372711430356, 88.4568061850321, None, None, None]"
NC[C@@H]1C[C@H](O)CN1,"[None, None, None, None, None, None, None, None, 95.4221560849958, None, 88.0282175380084, None, None, 96.1023758409905, None, None, None, 89.9960857619981, None, 92.7966584289899]"
CCOCC1(CO)CCC1,"[88.3162441689589, 86.6307549950053, 86.6470702290355, 88.0708881500433, 89.0058765600012, 97.0888199889969, None, None, None, None, 101.415494543988, None, None, 94.2819722320209, None, 94.3064450830661, None, 92.1415390330388, None, 104.260620350046, None, None, 97.853125951029, None, None, None]"
CCCC1(C#N)CCC1,"[89.1069055089245, 89.5016086699267, 81.209704743995, None, None, None, None, None, None, 100.310451194996, None, None, 97.0304616520015, None, 98.2064135180288, None, None, None, 98.6055092420199, None, None, None]"
CCCn1cnnc1C,"[90.0356188289696, 83.7605288289753, 87.5927262920021, None, None, None, None, 112.127073173982, None, 100.454778265024, None, None, 97.3668064760084, None, 92.8518792210289, None, 116.771267283027, 90.7597642150318, None, None]"
CC[C@H](N)[C@@H]1CCCO1,"[89.2179746020008, None, None, None, None, None, None, None, None, 99.1652472700335, None, None, 97.3523737690092, None, None, 100.74907998603, None, None, 96.4330730840117, None, 96.392912508006, None, 92.6033856570142, None]"
CCN(C)C(C)(C)C(=O)O,"[82.8776236660286, 77.654866259017, 77.6567487860122, 67.2237841520286, 76.8980904050015, None, 87.3680780700343, None, 110.740278284023, 99.610151151016, None, None, 91.9595614229989, None, 92.5450273200188, None, None, None, None, None, None, None, None, None]"
COCCC1(C(=O)O)CC1,"[86.5077632310662, 84.8649446690405, 82.977397597062, None, 102.246316460066, None, 108.920502184052, None, None, None, 96.2247400960739, None, None, 92.6228384360364, None, 96.4945689660704, None, 111.111763612048, None, None, None, None]"
CNCCNC(=O)N(C)C,"[81.605662922994, 84.2167278719649, 76.2749739679339, None, 94.5499185749864, None, 89.9935757260044, 84.3698400679351, None, 91.423041227998, None, None, 91.8823778160154, 90.5257033580164, None, 89.782105193039, None, 100.069487738998, 90.8011798089629, None, None, None, None, None]"
CCN(CC(=O)O)C1CC1,"[84.3202668569532, 76.0779361420033, 72.3712404790164, 87.1861004599943, None, 109.779562004987, 88.6663941910023, None, None, None, 100.264015529006, None, None, 92.3122214810359, None, 88.7442053070198, None, None, 99.9050803810204, None, None, None, None]"
CNC[C@@H]1CCC[C@@H]1O,"[83.2422063949642, 84.4112556620089, None, None, None, None, None, None, None, 91.8855153610075, None, None, 93.274192777997, None, None, None, 94.7620166170216, None, 95.223863240997, None, 97.1440407810001, None, None, 104.744429789001]"
CN1CC=C(CCN)CC1,"[81.0289821520589, None, None, None, 99.6195637860279, 68.6162266230444, 86.4751327630772, None, None, None, 91.4801445470679, None, None, 75.8150098710608, None, 109.754461645051, 86.4393647500605, None, 88.3300493670667, None, 98.3752134390663, None, 85.8639389970509, None, 91.0139053600679, None]"
CC(C)(CCCN)C(=O)O,"[75.7459838809853, None, 76.5912385039915, 88.8389591659946, 80.8570446860293, 86.3427283640191, 91.0327306299847, None, 110.028055569002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C#CC[C@H](N)C(=O)NN,"[None, 126.39286277999, None, None, None, None, 85.7428297599999, 85.9179047709859, 131.677116068989, 89.1690289000174, None, None, 99.7984038510044, None, 84.7996837329913, 91.1249744530015, None]"
Nc1cc(CCO)[nH]n1,"[109.773914424002, None, None, 111.623183447005, None, 97.2582474189971, None, None, None, 91.3665654179979, None, 119.021514557017, 88.6726692810221, None, 95.1592298140175, None, 103.538357491014, 89.7651624500104]"
C1C[C@H]([C@@H]2CO2)CO1,"[None, None, None, None, None, None, None, None, None, 91.9382261170171, None, 96.7029019540081, None, None, None, 102.799151889026, None, 91.7449533450057, None]"
COC1CCC2(CC1)CO2,"[85.5545770600115, 86.7035460389999, None, None, None, None, None, None, None, None, None, 94.607649403019, None, None, 94.8586530030273, None, None, None, None, None, None, None, None, 103.909215310041, None]"
Cc1ccc2cncn2c1,"[105.57838925, None, None, None, None, None, None, None, None, None, None, 89.224877201019, None, None, 111.968313397026, 112.632845428024, 115.63986855603, 116.457512783035, 114.352220088035]"
CC(C)(O)C1(N)CCC1,"[82.7113337810204, None, 96.9871635310038, 79.00150057297, 89.3139834790081, None, None, None, None, None, None, None, None, None, None, 105.430924635016, 98.1041295510017, None, None, None, 96.9363353020252, None, None, None]"
C[C@@H](N)CN1CC(C#N)C1,"[None, None, None, 82.6077947959608, None, None, None, None, None, None, 99.7074150460201, None, None, None, None, None, 93.4116172490424, None, None, None, 92.9447505530084, None, None]"
N[C@H](CO)[C@@H]1CCCO1,"[None, None, 97.095095078981, None, None, None, None, None, None, 101.579274393003, None, None, 92.2162126040286, None, 106.598718884028, None, 96.4048351790116, None, 96.5014715650173, None, 92.4032102860202, None]"
CO[C@H](CN)c1ncc[nH]1,"[85.8218958940143, None, None, 92.2701783779994, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOCC(C)(C)CN,"[87.3561553989574, 84.3196393479905, 85.8702140869993, 84.176567295995, 87.9529164580201, None, 79.4821724670049, 87.2099458020055, 101.32199570301, None, None, 93.6117926200008, None, 94.1031321670087, None, None, None, None, None, None, None, 92.2532356350065, None, 97.6956211920343, None]"
CON1CCC(N)CC1,"[55.2854254269935, 55.3011131519895, None, None, None, 87.5262103379917, None, None, None, 95.3562676400194, None, None, None, None, None, None, 90.7704318680049, 99.6026210429993, None, None, None, None, None]"
C[C@@H]1NCCN(C)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.572500611004, None, None, None, 94.2298889850097, 90.5319784480005, None, 89.9760054740131, None, 89.4413678060075, None, None, None, 99.7463206039932, None, None]"
CN[C@H](C)C1CCC1,"[81.854156486973, None, None, None, None, None, None, None, 90.2728172310128, None, None, 93.0915876589944, None, 99.2474509490043, None, None, 96.7210997149979, None, None, 98.4724773339991, None, None, None]"
O=Cc1ccc(CCO)o1,"[None, 106.24041124497, None, None, None, 111.681541784001, 71.3364781379893, 96.3703221839917, None, None, None, None, None, None, None, None, None, None]"
CCOCC(=O)NOCC,"[91.1381521419682, 86.2034213660141, 81.7129669620085, 83.9581941639756, None, 78.37022651903, 64.7890492320049, 59.9390321709796, 90.9417418250361, 102.413233854037, None, None, 96.9482579729951, None, 87.4051011009051, None, 89.4043447751366, 97.8092003210329, None, 101.529073672987, None, None]"
CCc1ccc(NN)nc1,"[77.6291383900463, 102.695612903931, None, None, None, 85.6775688240577, 62.173591720045, None, None, None, 100.35751437002, None, None, 86.5102732669528, None, 109.741283956048, 111.069720509047, 72.3687304430584, 78.4480376350833, None, 105.525678494062]"
CCc1cccc(NN)n1,"[79.922056276107, 97.589572171088, None, None, None, None, 85.5972476721178, 63.423589648135, None, None, 100.508744039101, None, None, None, None, 112.95852259913, 109.834782797133, 111.383475009111, 72.8236744681582, 78.7310441941178, None]"
COCC(=O)C1CCC1,"[83.1574926799997, 77.9133999670063, 78.5835795789907, None, 83.5245854450003, None, None, None, None, 95.2659063440336, None, None, 81.7650502090196, None, 87.4571843479876, None, None, 99.169012324024, None, None, None]"
NCCCC1(O)COC1,"[90.8978161950043, 84.9051052450105, 93.5176662699887, 93.6544632319644, 103.986398916989, None, None, None, None, 99.6333689840287, None, 91.9909368730267, None, 96.1142985120318, None, 97.0486594130269, None, 107.577005415019, None, None, None, None]"
NCCCC1(O)CCC1,"[90.5828066770149, 83.1311373020306, 92.1352639429833, 89.6076576910157, 101.592452082005, None, None, None, None, 100.22008989901, None, 91.5435229560149, None, 95.2972817940257, None, 96.9695932790125, None, 105.288480092019, None, None, 97.9817652960253, None, None, None]"
C/C=C/n1ccnc1C,"[102.489162443024, None, None, None, None, None, None, None, None, 84.7739558640206, None, None, 107.290861311028, 107.653561513004, 117.98926225202, 115.493031450008, None, None, None]"
OCCOC1CNC1,"[97.6291052379882, 85.3939347560247, 86.9507845849821, 89.9829080729957, None, None, None, None, 105.007356060015, 94.1250949819889, None, 95.6505693609898, None, 96.8415814430147, None, None, 93.1907340809937, None, None]"
CC(C)CC1(O)CNC1,"[87.3260349669977, None, 86.2937826620357, 89.2769604479945, 99.1865825760153, None, None, None, None, None, None, None, 94.6873430460318, None, None, None, 97.632242783016, None, 102.876963005043, None, None, None, None, None]"
C[C@@H]1OC(=O)NC1(C)C,"[None, None, None, None, None, None, None, None, None, 100.390144838009, None, None, None, 106.290611965021, None, None, None, None, None, None]"
COC[C@@H]1CCC(=O)C1,"[86.5541988969846, 86.0001084499924, None, None, None, None, None, None, None, 95.3807404909933, None, None, 94.1056422030023, None, None, 96.7361599309955, None, 89.8141081519938, None, 90.8601656549923, None]"
COC(=O)c1nc(C)co1,"[96.0741379359191, None, None, 108.072110016018, None, None, 111.394770170976, None, None, None, None, None, None, 91.8754752169615, None, None, 119.640865939987]"
O=C(O)CC[C@@H]1CCO1,"[None, 112.09758025102, 95.7503432920232, 86.6966434400173, None, None, None, None, None, 114.117531722021, 93.0282092500117, None, 98.4555345910419, None, None, 100.684446559015, None, 94.1087797480301, None]"
COC1(C)CCC(N)CC1,"[83.4906999589788, 84.94714834794, 85.5727748210012, None, None, None, 87.3655680340049, None, None, None, 93.8006728289876, None, None, 100.024934600039, None, None, None, None, None, None, 90.5752765689982, 98.948129156011, None, None, None, None, None]"
COCc1cnn(C)c1,"[85.3939347559891, 75.0023857160079, None, None, None, None, 98.7937619419727, None, None, 95.9348309380212, None, None, None, None, 115.378824812011, 93.4756231670235, None, None, 117.973574527024]"
COCCc1cnn(C)c1,"[85.6599985720664, 85.9743805810574, 76.1752000370431, None, None, None, None, None, None, None, None, None, None, 93.8069479190431, None, 89.7237468560436, None, 115.026164754081, 92.868194455059, None, None, 117.653544937047]"
Cc1[nH]nc2c1C=NCC2,"[111.61502582999, None, None, None, None, None, None, None, None, None, None, 88.9299479710503, None, None, 105.087049703028, 100.06697770304, 79.0943719050209, None, 87.011025449044, None]"
CCCc1cn(C)cn1,"[None, None, None, None, None, 80.8746149379849, None, None, None, None, None, None, 97.954782409022, None, 88.3890352130248, None, 119.613255544021, 93.5471591930213, None, None, 115.053775150012]"
CCOc1ocnc1CO,"[90.5934743299879, None, 109.544246130011, None, None, None, None, 106.301907126993, None, None, 101.734896624966, None, None, 96.2523504921112, None, None, None, None, 104.320861214001]"
CCn1cc(N)c(OC)n1,"[None, 74.9176720010078, None, None, 108.668243566046, None, 107.570730325035, 57.8575848179913, None, None, 101.546016416051, None, None, None, None, 111.089173288034, 83.935603839997, None, 97.2632674910201, None, None]"
C[C@H](O)[C@H](O)CN,"[None, None, None, None, None, 90.279092320997, 102.023550765022, None, None, None, 105.058811797992, None, 106.35148033801, 90.459187404006, None, 99.5775206829914, None]"
N[C@H](CO)CC1CCC1,"[None, None, 98.1963733739828, None, 89.6271104699666, None, None, None, None, 99.5762656649946, None, None, 92.6222109270023, None, 105.35876110002, 97.6033773690175, None, 95.6355091449921, None, None, 98.9236563050014, None, None, None]"
OC[C@@H]1N[C@H](CO)[C@@H]1O,"[90.5821791679808, None, None, None, None, 90.5777866049919, None, None, None, 102.078144048027, 94.341585587013, None, None, 91.8685726180146, None, 94.3729610370052, None, 102.037983472022, None, None]"
C[C@@H](O)CCC1OCCO1,"[None, None, None, 93.2591325619994, 87.4427516410241, None, None, None, None, None, 100.995691023013, None, None, None, 105.724598846988, 97.5017209110245, None, 97.8863839280164, None, 91.9576788960036, None, None, None, None]"
CC#CCC[C@@H](C)O,"[125.522507797012, None, 123.418470120009, 78.7686947339871, None, None, None, 89.9829080729957, None, None, 86.6282449590117, None, None, None, None, 100.702644320004, None, None, 104.31709616001]"
C[C@@H](O)CCCCC=O,"[None, None, None, 88.9017100660145, 87.0750313670251, 82.130260447025, 84.5555827320368, None, 99.2618836560392, None, None, None, 104.745057298035, 93.7429420010263, None, 92.68809937205, None, 93.7623947800486, None, 87.5506831890369, None, 88.4116255370391]"
C[C@@H]1C[C@H](CO)CCO1,"[None, None, None, None, None, None, None, None, None, 101.481382989036, None, None, None, 99.1627372340399, None, None, 93.8157330450209, None, None, 98.9487566650451, None, 94.5486635570253, None]"
CC[C@@H]1CC[C@H](C)N1,"[89.655975883965, None, None, None, None, None, None, None, 99.7751860180274, None, None, 97.4483826460165, None, None, 96.4136203050251, None, 96.453780880995, None, None, 100.383869748024, None, None, 92.2764534680192]"
COC1CC(O)C1,"[84.7061848921203, 87.5462906260837, None, None, 97.0988601330785, None, None, 95.0889488060166, None, None, 93.9857879840196, None, None, 93.3840068531122, 101.001338604106, None, None]"
C[C@@H]1OCC[C@]1(C)N,"[None, None, None, None, None, None, None, None, 100.251465349002, None, None, None, 91.8597874920011, None, 97.6046323870143, None, 100.12094347701, None, None, 99.2110554270249, None]"
CC1(C)C(=O)C[C@@H]1O,"[80.7095800710092, None, None, None, None, None, None, None, None, None, None, None, None, None, 94.4137491220092, None, None, 101.584294465026]"
COc1cnc(N)c(C)n1,"[65.0344052510275, 103.291118944997, None, None, None, None, None, 101.003848639957, None, None, 96.8691918390163, None, None, 107.860639483017, 90.0337363019744, None, 87.37372565102, None, None]"
CCc1cc(=O)c(=O)[nH][nH]1,"[None, 102.603369080985, None, None, None, None, None, None, None, None, 99.4790017699191, None, None, None, None, 114.475839361008, 80.4021006610365, 70.9449125220148]"
COC1CC(C=O)C1,"[84.1853524219728, 88.6287436509903, None, None, 84.655356662999, None, None, None, 95.523185034026, None, None, 94.9370916280077, None, None, 87.6241017420299, 89.3729693250018, None, None]"
CC1(O)CC(CN)C1,"[87.7464659969707, 98.3745859299252, None, None, 82.0260939530026, 87.0317332459917, None, None, 100.944235285001, None, None, 102.757108785989, None, None, 96.6759190670049, 90.8313002409939, None, 95.4598066250077, None, None, None]"
CCCCO[C@H](C)COC,"[88.7774632840072, 88.1185788340299, 84.8931825739335, 85.0023691400502, None, None, None, 84.9684836540645, 82.9905752860644, 100.224482462034, None, None, 96.7386699670605, None, 98.0087481830641, None, 92.6366436340372, None, None, 100.382614730063, None, None, 92.8926673060329, None, 95.1648773950389, None, None]"
C=CC[C@]1(C)CCCN1,"[None, None, None, None, None, None, None, None, None, 109.545501148007, None, 105.194981251005, 83.838967454027, None, 100.047524924018, None, None, 95.7541083460137, None, 95.2389234570303, None, 88.5791704400085, None, 91.0038652160219]"
CCC[C@]1(C)CCCN1,"[None, None, None, None, None, None, None, None, None, 100.791750597993, None, None, 96.9903010759959, None, 97.9754902060054, None, 100.257740439022, None, None, 95.7804637240185, None, 95.9605588069919, None, 89.0472921540037, None, 91.4945772539957]"
CONCCC=C(C)C,"[54.860601833996, 55.3619815250142, 70.2151195550026, 69.7469978410074, 99.9665762630079, None, 98.646297327024, None, 95.6693946310136, None, None, 79.4445219270286, 93.1028828210015, None, 83.6287519390227, None, 106.751831080034, 87.4013360470216, None, None, None, None, None]"
CONCC1CCC1,"[54.4834689250207, 55.2910730079792, None, 85.3067110049953, None, None, None, None, 95.5953485690222, None, None, 79.2512491550172, 93.6820736280017, None, 97.7608821280122, None, None, 98.1900982839987, None, None, None]"
CONC1CCC1,"[54.3102764409943, 54.1690869160297, 71.0917496280008, None, None, None, None, 95.6731596849684, None, None, 78.5722844170192, 93.7931427209709, None, None, 98.8439626620243, None, None, None]"
CONCC1CCOCC1,"[54.4251105880611, 58.1010583100186, 69.9283479420132, None, None, None, None, None, None, None, 95.1981353720263, None, None, 81.0879679980526, 94.4808925850537, None, 95.4171360130441, None, None, None, None, None, None, None, None]"
COC[C@H](C)NOC,"[84.2468483039959, 87.0762863850219, None, None, None, 58.0044219240129, 55.0124590119693, 95.4604341340061, None, None, 94.5599587190324, None, None, 101.402316855021, None, None, 80.981918977035, 95.2966542850273, None, None]"
COC[C@](C)(O)C1CC1,"[83.5214479000439, 87.6485745930395, None, None, None, None, None, None, None, 95.7741886340344, None, None, 95.4962021470228, None, 101.895538929024, None, None, 106.510867624036, 105.173018436025, None, None, None, None]"
C[C@H](CO)[C@@H]1CCO1,"[None, None, 97.4634428619785, None, None, None, None, None, 100.363789460004, None, None, None, 91.9696015670092, None, 105.333033231013, None, 100.630480785008, None, 94.7538590000066, None]"
CC(C)(N)CC1CC1,"[82.7345516139974, None, 86.1312578309823, None, 97.1158028760001, None, None, None, None, None, None, None, None, None, 99.2210955709995, None, 96.0804130260103, None, 103.476234099993, None, None, None, None]"
COCCn1cnc(N)c1,"[85.2809831359889, 85.9015895370271, None, 68.7555336210137, None, None, None, 109.056671637029, None, None, 95.8049365750281, None, None, 94.7864894680312, None, None, None, 123.217667240017, 87.1214670330505, None, 108.969447886035]"
COC(=O)CC(=O)N(C)O,"[93.8502460400408, 102.572621139991, None, 92.5989930939896, 86.15698570006, None, 81.5661298559512, 76.1689249470233, 73.9205601999927, 98.8765931300489, None, None, 95.0167852710205, None, 92.5130243609926, None, None, 75.7836344209973]"
C#CCOCC(C)(C)O,"[None, 118.313056896022, 71.5146906940031, 88.5459124630211, 84.2273955250094, None, None, 98.8345500270124, 131.883566530039, 82.1503407350456, None, 96.3395742430337, None, None, None, None, None, None, None, 105.414609401021]"
C[C@]1(O)CCC[C@H](N)C1,"[None, None, None, None, None, None, None, None, None, 100.944862793999, None, None, None, 98.1788031219915, None, 96.7349049129987, None, 98.6588475069923, None, None, 100.370692059022, None, 98.4398468660101, None]"
OCC1[C@H](O)C(O)[C@@H]1O,"[95.6066437309937, None, None, None, None, None, None, None, None, None, 93.8452259680178, None, None, None, 100.379477185035, None, None, None, 100.381987221029]"
CN(C#N)CCCC(=O)O,"[84.1094238329862, None, None, 79.4652297239406, 85.6970216030086, 87.3298000209882, 96.2705482529583, None, 112.392509480989, 93.5364915400125, None, None, 95.7396756390145, None, 99.1137915319851, None, 93.2007742250041, None, 113.598581779012]"
NCCC1(O)CNC1,"[86.331433202012, 81.5523246580217, 89.404344774994, 99.9741063709888, None, None, None, None, 95.1190692380119, None, 90.4071041570304, None, 98.8464726980179, None, 100.586555155012, None, None, 93.4831532750045, None, None]"
CCc1cnccc1CN,"[78.1229879729765, 100.73025471597, None, None, None, None, None, 92.8983148870186, 75.7309236650234, None, 98.928048868026, None, None, 86.7826121729786, None, 105.489282972011, 106.152559985013, 111.661461496016, 76.9457810890237, None, 99.5630879760278, None]"
COCCC1(C=O)CCC1,"[84.2029226740355, None, 85.4221726610248, 79.2543867000092, 83.3131149119992, None, None, None, None, None, 95.3575226579806, None, None, 93.5371190490109, None, 98.0244359079889, None, 87.6247292510283, None, None, 98.0018455840459, None, None, None]"
C[C@@H]1CCC[C@]1(N)C(N)=O,"[None, None, None, None, None, None, None, 102.919633617007, None, None, 99.9797539520103, None, None, None, 95.9141231410021, None, 96.0942182240111, None, 96.2172099880216, None, 98.7630140010503, None, 114.718685344002, None]"
Cc1cc(C(=O)O)cn1C,"[None, None, None, 117.716295837031, None, None, None, None, 88.1392866310133, None, 87.4383590780352, None, None, 118.595435946023, 112.671750986033, 119.210394766004, 93.1875965360373, None, None]"
CNC1CC(C)C1,"[82.2105815990005, 85.2803556270261, None, None, 90.294780045993, None, None, 91.4832820919529, None, None, 92.809836118028, 90.9216615370154, None, None, 96.5096291819967, 99.4093482710236, None, None, None, None]"
CC1CC(CN)C1,"[89.8975668490328, None, None, 82.3254157460317, 86.8842686310073, None, None, 100.104628243016, None, None, 96.5497897579667, None, None, 97.3065656120178, 90.3518833650272, None, 98.6130393500366, None, None, None]"
COC1(CC(=O)O)CCC1,"[82.2262693240323, 87.0273406830028, 81.2341775950045, 94.1809432830263, None, 110.171127621033, None, None, None, None, 93.6889762269842, None, None, 93.8515010580376, None, None, None, None, 98.7881143610583, None, None, None]"
C=CCC(=O)OCC#N,"[None, 95.3399524059893, 81.5824450899813, None, 100.753472549019, 81.0597300930169, None, None, 109.81281998201, None, 108.052657237031, 80.2715787890093, None, 89.0203092670005, None]"
COc1ccn(N)c1,"[59.6271601979823, 102.979874480998, None, None, None, 58.1738493540132, None, None, 95.8971803980092, None, None, 118.333137184007, None, 81.1921344920037, None, 115.964290708996]"
CCc1ccn(N)c1,"[78.5434190030565, 106.142519841074, None, None, None, 62.7069743700895, None, None, 100.049407451048, None, None, 87.2350461620491, None, 117.189188277113, 118.098448818101, 83.0370109520899, None, 118.30678180611]"
C[C@H](CO)c1ncc[nH]1,"[None, None, 97.5638443019746, None, None, None, None, None, None, 100.923527488017, None, None, None, 94.7074233340168, None, 103.166244653991, 115.556409858991, 118.765490884986, 93.2541124900121]"
CC[C@](N)(C(=O)O)C1CC1,"[90.4114967200194, None, None, None, None, 109.030943768023, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C(=O)C(=O)O)CC1,"[90.7127010400436, None, None, 81.3609344130412, None, 107.041740238015, None, None, None, 100.192479503044, None, None, None, None, None, None, None]"
C=C(C)C1(C(=O)O)CC1,"[None, 99.3773453119617, None, 92.1151836549983, None, 109.686690672972, None, None, None, 110.717687960009, None, 88.6262336149967, None, None, None, None, None, None, None]"
CC1(C2(C(=O)O)CC2)CC1,"[94.6503200149826, None, 100.749707494992, None, 109.900671242003, None, None, None, None, None, None, 98.4429844110379, None, None, 110.989399357072, None, None, None, None, None, None, None, None]"
CCN1CC[C@H](C=O)C1,"[None, None, None, None, None, None, None, None, None, 99.8391919360084, None, None, 90.504995561033, None, 89.6195803620213, None, 96.9200200680307, None, None, 87.9623290930321, 89.6271104700379, None]"
NCC[C@H](O)C1CCC1,"[89.2995507720088, 85.5275941730083, None, None, None, None, None, None, None, 99.4005631450101, None, 91.1632525020119, None, 99.7544782210083, None, None, 105.710166140024, 98.3727034030013, None, None, 98.4090989250164, None, None, None]"
NCC[C@H](O)c1ccoc1,"[88.9199078270043, 85.203172020007, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(=O)cc(C#N)[nH]1,"[106.386620842029, None, None, None, None, None, None, None, None, None, 91.8459822940716, None, None, 115.000436885039, 116.160701026035, 92.3762273990527]"
CCNC1(CC)COC1,"[82.3649488129675, 83.3037022769516, 85.8457412359541, 84.3936854099819, 89.7733200670255, None, None, None, None, 100.532589381006, None, None, 90.2439518170143, None, 94.4062190139925, 97.2507173110161, None, 99.5586954130032, None, None, None, None, None, None]"
CCNC1(C)COC1,"[82.5274736439852, 82.9629648899558, 85.0488048060044, 85.5658722220187, None, None, None, None, 100.580280064992, None, None, 90.3882788870066, None, 94.1464302880064, 100.115295896025, None, None, None, None, None, None]"
CCC1(NC)COC1,"[89.6948814419738, 84.3779976849858, 85.9932058509742, 83.2120859630046, None, None, None, None, 99.5304575080032, None, None, 97.186083884001, None, 94.3196227720328, 91.4431215160186, None, None, None, None, None, None]"
CC1=NNC2=NCCCN12,"[112.415099805003, None, None, None, None, None, None, None, None, None, None, 87.0499310070171, None, None, 82.5042558110438, 85.302318442042, None, 98.7874868520242, None, 91.0584584990267, None]"
CN1CC(N)CN(C)C1=O,"[None, None, None, 88.4141355729971, None, None, None, None, None, None, None, None, None, None, None, 93.8828765080297, 100.988788424031, None, None, None, None, None, None]"
C[C@@H]1CCCN[C@@H]1C(N)=O,"[None, None, None, None, None, None, None, 102.21996108199, None, None, 97.6560881250271, None, None, None, 97.9698426250197, None, 97.8713237120187, None, 94.4551647160116, None, 91.3301698960185, None, 114.098078942999, None]"
C#CCCC(=O)CCO,"[None, 127.070572499991, 73.0765605950191, 88.129246487003, None, None, 83.2974271870031, 97.5732569370222, 133.911675618019, 90.913503920036, None, 91.2674189960342, None, 93.6670134120397, None, 93.5421391210339, None, 106.861645155042]"
COc1cc(C#N)ncn1,"[88.798798589989, 108.062069872007, None, None, None, None, None, None, None, None, None, None, None, 116.648903028015, 107.649796459014]"
CCC1=CCNC1=O,"[78.129263062925, 109.950871961983, None, None, None, None, None, None, 100.541374507019, None, None, None, None, 114.465799217034, None, None, None]"
NOCCc1ccco1,"[None, 58.0508575900027, None, 110.873310192044, None, None, None, None, None, 82.4860580500184, None, 94.8937935070456, None, 85.5363792990218, None, 118.388357976046, 118.082133584035, 117.741396197039]"
CN(N)C(=O)c1cnco1,"[61.9891040740471, None, None, None, 105.116542626025, None, None, None, None, None, 92.1660118840127, None, None, 81.0936155790741, None, 118.322469531034, 117.339162927949]"
NCC1CC(CO)C1,"[85.6938840580165, 81.7343022679903, None, None, 86.1381604300006, 94.736916256978, None, None, 95.363170239002, None, 90.0155385410203, None, 96.8359338619933, None, None, 96.793263249994, 92.9874211650077, None, 103.077138376002, None, None]"
NOCCn1ccnc1,"[57.4202110450255, 58.1136084900226, None, 84.333444546027, None, None, None, None, None, 83.3011922410293, None, 94.6804404470136, None, 93.1311207260016, None, 118.68140467902, 115.285325970998, 115.810551004027]"
COC(=O)C1(C)OO1,"[None, 101.679675833034, None, 93.0432694660093, 98.8678080039997, None, None, None, 98.5176579820277, None, None, 100.221972426041, None, None]"
COC[C@H]1COC(=O)N1,"[None, 87.2752067380547, None, None, None, None, None, None, None, 96.1657542500445, None, None, 94.6490649970571, None, None, 95.1184417290848, None, 108.281698022059]"
NCc1coc(CN)c1,"[76.1657874020312, 101.065344522016, None, None, None, 103.24342826101, 72.9121532370061, None, None, 99.4482538290324, None, 81.7305372139998, None, 117.790969408021, 77.6862417090091, None, 100.814968431006, None, 117.863132943017]"
Cc1cc(C#N)cc(=O)[nH]1,"[107.184812290011, None, None, None, None, None, None, None, None, None, 88.907357647036, None, None, 117.029173482054, 116.53155884499, 98.7768191990511]"
COCC(=O)c1ccc[nH]1,"[85.1435586649791, 77.6918892899948, 81.5485596039955, None, 109.42752945602, None, None, None, None, None, 96.9043323429989, None, None, 82.0919823980146, None, 117.838032583045, 117.839915109933, 118.595435946023, 102.922771161999]"
COc1cc(C=O)n(C)n1,"[68.2014431740215, 107.603988301987, None, None, 105.094579810973, None, None, 87.2971695529636, None, None, None, None, None, 120.288455227993, 90.3054476990374, 91.2874992840192, None, None]"
CNCc1cc(C#N)on1,"[None, 75.3939513319824, 102.060573796, None, None, None, None, None, None, None, 92.5908354770459, None, None, None, 76.7079551780178, None, 121.641364632002]"
CN1CCC12CNC2,"[80.6756945849878, None, None, None, None, None, None, None, None, 89.2455849980381, None, None, 92.5632250810442, None, 99.1639922520367, None, None, None, 91.0992465840308, None, None]"
COC(C)(C)CCCN,"[84.0416528609789, 84.9019676999827, 85.0927304359648, None, 83.1298822839981, 87.9573090209734, 80.160509695933, 86.8284203300056, 93.8527560759988, None, None, None, None, None, None, None, None, 97.1051352229913, None, 96.28623597799, None, 90.3192528970026, None, 99.0811610639961, None]"
CCOC(C)(C)CCN,"[85.7974230430048, 82.6536029529878, 84.1257390670163, 84.1213465039561, None, 82.5168059909765, 80.4341036199913, 85.0067617030035, 101.199003939, None, None, 92.2783359950145, None, None, None, None, None, None, None, 96.3220039910067, None, 89.7858702469938, None, 99.2712962910155, None]"
COC1(CCN)CC1,"[71.7625567490193, 92.8274063699836, 93.4975859820037, 79.3391004150094, 86.4619550740035, None, None, None, 94.7074233339811, None, None, 96.1776769210144, None, 88.8345666030057, None, 100.691976666996, None, None, None, None, None]"
CONC[C@@H]1CCOC1,"[None, 55.0394418990081, 69.2399705690034, None, None, None, None, None, None, 95.1962528450311, None, None, 79.4005962969968, 94.0780318070007, None, None, 96.3477318600131, None, 91.8202544250296, None, 91.729893129008, None]"
COc1c[nH]c(OC)c1,"[55.5132111940604, 102.753343732035, None, None, None, 106.878587898035, 45.4874999010474, None, None, 95.451649008064, None, None, 109.852353049053, 78.0458043660644, 97.1879664110676, None, None, 117.982359653037]"
CC1(CO)CNC1,"[91.4989698169847, 87.1867279690284, None, None, None, None, None, 99.2079178820328, None, None, None, None, None, None, None, None, None, None]"
CON/C=C1/C=NC=N1,"[54.2431329779855, 42.946715960006, 96.2247400960026, None, None, None, None, None, None, 98.1944908470232, None, None, 76.8642049190157, 108.186944163013, 111.694719473039, 112.806037912051]"
CC(C)(O)c1cnc[nH]1,"[None, None, 85.4303302780042, 105.877083533995, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.1819489550159]"
Cn1cc(CN)c(N)n1,"[None, None, None, None, None, None, 110.863897557032, None, None, 91.8039391910351, None, None, 117.380578522023, 82.3166306200182, None, 98.4015688170355, None, None, None]"
CCc1noc(C)c1C#N,"[82.1371630460076, 110.808049255994, None, None, None, 115.439693184965, None, None, None, None, 100.718959553999, None, None, 88.7473428519762, None, 90.0387563739974, None, None]"
CO[C@]1(CN)CCOC1,"[None, None, None, 87.452164276036, None, None, None, None, None, 93.2327771840303, None, None, 89.2819805200175, None, 98.9914272770087, None, 97.3824942010401, None, 90.1416678500229, None, 89.9835355820298, None]"
CNCC1(O)CCC1,"[82.9240593319827, 86.8152426410032, 82.1867362569894, 102.013510621012, None, None, None, None, 92.3523820570059, None, None, 93.1813214460175, 92.442115844029, None, 105.347465938013, None, None, 98.7504638210107, None, None, None]"
CONC1CCCC1,"[54.0655479310058, 54.8191862399935, 66.5680372469721, None, None, None, None, None, None, None, None, 78.4844331569914, 90.7603917239946, None, None, None, None, None, None, None, None]"
CN(C#N)C1CC1,"[73.0232223299754, None, None, 86.9714923820011, None, None, None, 94.5750189349587, None, None, 101.089189864027, None, None, None, None]"
C[C@H](C(=N)N)C1CC1,"[None, None, None, 102.896415783994, None, None, None, None, 100.659973708005, None, None, None, 95.5175374530046, 102.492927497014, None, 104.728114555007, None, None, None, None]"
C[C@@H]1[C@H](N)CCCN1C,"[None, None, None, None, None, None, None, None, None, 99.6565868170058, None, None, None, None, 102.342952846001, None, 99.062335794008, None, 99.8009138869981, None, 91.3835081609908, None, 92.077533115022, None, None]"
COC(=O)[C@](C)(O)CN,"[None, 101.089189864027, None, None, None, None, None, 89.1188281800371, 98.7818392710385, None, None, 100.540119489022, None, None, 106.735515846039, 89.5323566110275, None, 102.224981154013, None]"
CN1CCCN(N)C1=O,"[91.9972119629752, None, None, None, None, 76.7794912040156, None, None, None, 92.7872457940137, None, None, 89.7977929179637, None, 98.4812624600126, None, 90.1793183899635, None, 80.7177376880243, None]"
CC(C)(C)CCNN,"[85.7779702640182, None, None, 83.5038776480169, 80.3443698330396, 65.6104585129999, 66.6784788310143, 99.9395933760047, None, None, None, None, None, None, None, None, 96.8095784840242, None, 88.7799733200365, None, 77.8983397510086, 80.1241141740249, None]"
C[C@@H]1CCNCC1(C)C,"[None, None, None, None, None, None, 88.0526903890179, None, None, 99.295769142025, None, None, None, 98.012513237019, None, 90.4296944810091, None, 94.2405566380184, 91.0785387870117, None, None, None, None, None, None, None]"
C/C=C/C[C@H](N)CN,"[101.386629130025, None, 100.024307091005, None, None, None, 88.3237742770112, 86.4952130510265, None, None, 106.382228279004, 106.439331598002, 84.4671039630105, None, None, 99.1997602650177, None, 91.681574936023, None, 98.5396207970079, None]"
COCc1cc(C#N)no1,"[85.956182820139, 72.7088403210914, 107.649796459085, None, None, None, None, None, None, None, 96.6119131491308, None, None, 82.0631169841232, None, 122.610866037086]"
CCc1nccn1COC,"[78.4643528690064, 107.621558553978, None, None, None, None, 80.510032208978, 82.8418556529762, 86.9012113739645, None, 99.7231027710162, None, None, 85.9750080900201, None, 115.370667194996, 118.471189164016, 93.5534342830411, None, 98.4015688169998, None, None]"
CO[C@H](C#N)C(C)C,"[87.4734995820178, None, None, None, None, 90.5671189519118, None, 96.9131174690124, None, None, None, 97.0179114719976, None, None, None, None, None, None]"
COc1cnn(CC#N)c1,"[63.3664863289582, 104.070485122991, None, None, None, 74.0636322519168, None, None, None, None, 96.7367874399939, None, None, 116.286202826003, 82.4753903970454, None, 120.439684897039]"
CCCOc1ccco1,"[90.4962104349125, 86.9194091349899, 48.9820975219991, 108.768017497009, None, None, None, None, None, 100.112785860031, None, None, 97.9259169950236, None, 94.5938442050182, None, 117.663585080986, 117.801009551995, 118.137354376038]"
NOCc1ccncn1,"[55.9493299489938, 47.9266273839887, None, None, None, None, None, None, None, 83.3651981590103, None, 82.6285025930155, None, 114.108746596008, 105.462927594006, 106.956399014017]"
COCCNC1CNC1,"[84.3434846900373, 86.8497556360231, 80.1925126549592, 84.3880378289961, 87.7558786319826, None, None, None, None, 95.4616891520029, None, None, 95.036238050007, None, 90.9448793699925, None, 94.8442202960281, 92.502984217018, None, None, 92.698139515989, None, None]"
CNC1(CN)CCC1,"[82.1710485319933, 85.4409979310129, 75.9668670489984, 87.8995781930121, None, None, None, None, 89.7990479359962, None, None, 93.6331279260182, 90.6863456620032, None, 98.1988834099765, None, None, None, 98.2465740939987, None, None, None]"
CN1CCn2ncc(N)c21,"[None, None, None, None, None, None, None, 108.050147201038, None, None, None, None, None, None, None, None, 91.6545920490198, None, 132.23246153405, 85.2753355550031, None]"
CCO[C@H](C#N)C(C)C,"[89.1238482520244, 88.8540193819923, None, None, None, None, 90.584061694976, None, 101.591824573007, None, None, 94.8454753140249, None, None, 97.0474043950301, None, None, None, None, None, None]"
NCCNCCC1CC1,"[87.8405923470184, 75.09651206602, 84.5944882900099, 82.4860580500184, None, 96.7800855609916, None, None, None, 98.9211462690077, None, 90.4748751290377, None, 90.2533644520262, None, 92.5946005310364, 90.9831574190385, None, 96.3295340990234, None, 104.409967492025, None, None, None, None]"
C[C@@H]1CCCN[C@@H]1CN,"[None, None, None, None, None, None, None, 88.3369519660136, None, 100.796143161018, None, None, None, 97.5889446620183, None, 98.2541042020154, None, 92.3398318770375, None, 95.1604848320144, None, 91.6840849720167, None, 100.138513729037, None]"
CC(C)CC1(CO)CC1,"[87.4778921450067, None, 84.6440615009918, 96.7242372599899, 93.3877719070313, 93.9462549170124, None, None, None, None, None, None, 94.6835779920413, None, None, None, 97.3548838050385, None, 93.7034089340191, None, 103.523924784015, None, None, None, None]"
CON(C)C(=O)CN(C)C,"[54.9264902790436, 61.4651340590146, 76.108684082997, 72.8613250079918, None, 78.5860896150201, 75.4303468539975, 83.3451178709897, None, 97.2118117529717, None, None, 92.837446513994, None, None, 79.8229098540007, None, 91.4211587010384, None, None, None, None, None]"
CC(=O)N1CC(C)(N)C1,"[88.3419720380366, None, 94.5881966240324, None, None, None, 90.1918685700388, None, None, 97.1252155110477, None, None, None, None, None, None, None, 99.8900201650228, None, None, None]"
C#CCC[C@H](O)CN,"[None, 125.331117551996, 79.8342050160078, None, None, None, 90.3751011980399, 131.683391159009, 88.4969667610377, None, 100.753472549019, None, None, 106.16385514702, 93.0376218850236, None, 101.41298450803, None]"
C#C[C@H](N)COC,"[None, None, None, None, 86.911879027009, None, 131.047724542045, None, 101.842200664052, None, 95.487417021045, None, 95.7070451710255, None, None]"
CO[C@](C)(C#N)C1CC1,"[None, None, None, None, None, None, None, None, None, 95.9429885550006, None, None, 101.586804501019, None, None, 106.940711289021, None, None, None, None]"
CN(C)C(=O)C1(N)CC1,"[86.4537974569884, None, 88.040767718048, None, 83.9004633360144, 92.5946005310364, None, None, None, 90.8043173540263, None, None, None, None, None, 94.1991410439803, None, None, None, None, None]"
C#CC[C@H](C)C(=O)OC,"[None, 125.585258697032, None, None, None, None, 101.120565314019, 93.139278342981, 131.678371087022, 89.1627538100332, None, None, 101.696618576027, None, None, 98.3149725750401, None, None]"
CC(C)c1nccnc1N,"[75.6305222249915, None, 95.3286572440178, None, None, None, None, None, 107.128963989009, None, None, None, None, 86.7110761470165, None, None, None, 108.207024450998, 106.972086739013, 95.3412074240218, None]"
COCCC1(CO)CCC1,"[85.8921769020152, 87.7270132180198, 87.0875815469934, 91.60815638303, 88.0501803530243, 98.0576938850119, None, None, None, None, 95.365680275067, None, None, 93.9600601150132, None, 96.8886446180386, None, 94.0949745500649, None, 107.743922809026, None, None, 98.0903243530365, None, None, None]"
CCn1ccc(COC)n1,"[84.4037255539922, 96.3075712839718, None, None, None, 103.585420666003, 75.6123244640018, 84.6308838119894, None, None, 101.266147402008, None, None, 91.0383782109704, None, 117.581381402015, 119.410570137034, 85.6336431940259, None, 96.123711147008, None, None]"
CC[C@H](O)c1ncn[nH]1,"[None, None, None, None, None, None, None, None, None, 98.1041295510017, None, None, 98.7128132809987, None, None, 103.321239376992, 115.35497947, 106.592443794008]"
COC(=O)[C@H](OC)C1CC1,"[None, 98.9449916110189, None, None, None, 87.0982492000021, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(CCO)CCC1CC1,"[77.8305687790014, 80.748485629018, 80.3970805890135, 97.1120378220096, 78.1537359140415, None, 95.7315180219994, None, None, None, 92.2570006890327, None, None, 91.2586338699851, None, 91.6451794140079, None, 104.871814116001, 92.1176936910277, None, 94.6647527220175, None, 104.576257377034, None, None, None, None]"
N[C@]1(CCO)CCOC1,"[None, None, None, None, None, None, None, None, None, 99.8479770620219, None, 99.5505377960238, None, 91.3715854900209, None, 105.716441230044, 97.8336731720425, None, 91.6897325530381, None, 92.7012770610167, None]"
O=Cc1cnon1,"[None, 102.477867281017, None, None, None, None, None, 92.6071507110047, None]"
CCOCCN1CC(O)C1,"[87.6347693949673, 85.7610275209896, 85.0996330350187, 78.7053163250044, 81.5334993879979, None, None, 99.3491074069617, None, None, 101.34646855402, None, None, 93.7868676310224, None, 93.2785853410216, None, 89.6760561720213, None, None, None, 96.7813405790241, 102.154700146012, None, None]"
COC(=O)COCN=C=O,"[None, 101.041499179933, None, 89.6791937169421, 79.8273024169896, 83.1669053149759, 94.820374954017, None, None, 98.6588475069566, None, None, 87.8995781930121, None, 92.8619193649678, None]"
CNC[C@H](C)C(C)(C)C,"[82.0461742409876, 81.7788554070205, None, None, None, 83.5170553369836, None, None, 91.2749491040152, None, None, 92.6065232020063, 88.9161427730138, None, None, 98.636884692012, None, None, 99.4902969319976, None, None, None, None, None, None, None, None]"
C[C@H](C(=O)O)C1(N)CC1,"[None, None, None, 111.948233108969, None, 97.5563141939937, None, None, None, 100.479878624996, None, None, None, None, 95.4635716789982, None, None, None, None, None]"
COCCC1(N)CCC1,"[83.7724515000166, 85.2678054470221, 86.5623565140353, 83.6049065970115, 88.6143109440268, None, None, None, None, 95.5827983890182, None, None, 93.0326018130363, None, 97.8725787300156, None, 100.109648315039, None, None, None, 98.9838971690277, None, None, None]"
CCC(N)(CC)CCO,"[None, 79.8172622730149, 87.921541008028, None, None, 83.8571652150167, 88.8565294180216, 97.6328702920144, None, None, None, None, None, 101.128722931034, None, None, None, None, None, None, 98.0671065200238, None, 90.1843384620222, None, 105.314207961025]"
CO[C@H](CN)C1CC1,"[84.954678456028, None, None, 89.1614987920007, None, None, None, None, 95.0644759550071, None, None, None, 90.5231933220227, None, 100.735274788029, None, 105.962424758029, None, None, None, None]"
CC(C)OC1CC(N)C1,"[85.1617564260045, None, None, 88.7649131040032, None, None, 88.6921220600087, None, None, None, None, None, 92.5450273200188, None, None, None, 93.4768781850204, None, None, 91.7612685790001, 98.621196967016, None, None, None]"
CCONC(=O)CN,"[89.9201571730114, 57.8676249619659, 64.1232621830094, None, None, 81.1940170189989, 84.3183843299937, 101.196493903006, None, None, 95.5118898720189, None, 87.3649405250065, 77.8192736170299, None, 98.7316385510225, None]"
NCCC1(CO)CC1,"[89.9358448980432, 83.3131149119992, 100.262133002011, 97.4810131140054, 97.6767959220105, None, None, None, 100.110275824037, None, 91.8114692990161, None, 96.8729568930425, None, 91.620706563034, None, 107.682426927039, None, None, None, None]"
CCNc1nccnc1C,"[81.9068672430183, 79.6057917400138, None, None, None, None, None, None, 99.3051817770369, None, 100.57149493905, None, None, None, None, 92.8976873780559, 106.76124371501, 108.573489707072, 89.7187267840563, None, None]"
CCC1(CC)CC(N)C1,"[88.4649638019758, 86.3722212869803, None, None, None, None, 87.6184541610085, None, None, 99.3208695019973, None, None, 96.6834491749859, None, None, None, None, None, None, None, None, 89.8366984760081, 97.6516955620025, None, None, None]"
C[C@H](C(=O)O)c1ncc[nH]1,"[None, None, None, 111.650793843007, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@H](C(=O)O)C1CC1,"[None, None, None, None, 109.564326417996, None, None, None, None, 96.8578966770092, None, None, None, None, 106.205898250021, None, None, None, None]"
CC(C)NC(CO)CO,"[83.2773468990181, None, 85.5093964120186, 87.1327621949863, 80.9950966660018, None, None, None, None, None, None, 89.8153631700263, None, None, None, 95.7792087060217, 91.4883021640116, None, None, None, None, None, None]"
CN1CC(C)(N)C1,"[81.6903766380298, None, None, 86.9608247289924, 90.5903367850315, None, None, 91.770681214012, None, None, None, None, 99.8818625480434, None, None, 98.9085960889681, None, None, None]"
CC(C)N1CC(CN)C1,"[83.1003893610369, None, 81.4952213390232, None, None, 84.0165525010066, None, None, None, None, None, None, 90.0820544950307, None, None, None, None, None, 99.1859550670169, 89.7457096710238, None, 99.4545289190165, None, None, None]"
CO[C@H](CN)C1CCCC1,"[83.4718746890264, None, None, 87.0235756290123, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cnc(CN)o1,"[76.290661693037, 111.970823433019, None, None, None, 104.279445620034, 75.6913905980518, None, None, 101.080404738049, None, None, 84.5806830920448, None, 117.05490135106, 77.5557198370533, None, 99.8235042110481, None]"
CO[C@H](C#N)C1CC1,"[None, None, None, None, None, None, None, None, 96.8786044740282, None, None, None, 107.070605652014, None, None, None, None]"
OCCNCCC1CC1,"[97.7627646550075, 81.2686905900244, 86.2969202069921, 83.0847016360408, None, 96.8936646899902, None, None, None, 104.735017154025, 92.5174169240172, None, 91.39229328704, None, 92.9867936560449, 90.1171949990133, None, 95.7371656030208, None, 104.468325829021, None, None, None, None]"
CCCn1cc(C=O)nn1,"[91.0559484629261, 85.3217712209216, 108.141136005915, None, None, 106.198368141933, None, None, None, None, None, None, None, 97.8801088379252, None, 93.309333281944, None, 121.041466027947, 91.8579049649702]"
N#CCC1(CN)CC1,"[None, None, 91.4293163180892, 91.9859168011107, 86.9313318061025, None, None, None, 89.0403895551281, None, 90.8564006011089, None, 99.2003877741231, None, None, None, None, None]"
CN(CC(=O)O)C1CCC1,"[79.782121769068, 75.9951049540698, 86.59498698206, None, 111.635733627045, 82.8813887200191, None, None, None, None, 94.1125448020563, None, None, 88.5496775170473, None, None, 92.9039624680757, None, None, 99.2487059670368, None, None, None]"
CNC[C@@H]1C[C@H](O)CN1,"[83.6300069570195, None, None, None, None, None, None, None, None, 95.8557648040424, None, None, 93.6783085740112, 91.9608164410314, None, None, 100.575259993041, None, None, 105.122190207011, 90.178063372038, None, 97.7759423440099]"
COC(=O)[C@H](O)C(C)(C)N,"[None, 101.327015774997, None, None, None, None, 80.6844797109656, None, 87.7678013029881, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCc1cncn1C,"[None, 86.5579639510107, None, None, None, None, None, 80.9812914680366, None, 109.501575518011, None, 106.173895291031, 76.4876995190032, None, 115.242655359034, 115.084523091005, 93.8684438010305, None, None]"
COCc1ccn(C)n1,"[84.6798295140442, 75.5903616490216, 103.654446656007, None, None, None, 95.9624413340228, None, None, None, None, None, 85.5734023300353, None, 119.453868258031, 117.620286960059, 93.2283846210414, None, None]"
CN1CC(CO)C1,"[81.20719470793, None, None, 88.2942813540144, 94.7111883880073, None, None, 91.8102142810192, None, None, None, None, 99.1188116040081, 92.9246702650234, None, 103.806931343014, None, None]"
CCc1nocc1C=O,"[83.8320648550444, 110.493039738005, None, None, None, None, 107.243170626935, None, None, 101.56044912305, None, None, None, None, 116.585524619032, 90.786747102035]"
CC(C)[C@]1(C)C[C@@H]1CO,"[85.6894914950276, None, None, None, None, None, None, 91.5165400690116, None, None, None, None, 93.1719088110413, None, None, None, 97.8029252310131, None, None, 107.297136401013, None, None, 91.2341610190112, None, None]"
CC[C@@H]1OCC[C@@H]1N,"[None, None, None, None, None, None, None, None, 101.618179951011, None, None, 98.9424815749896, None, None, 93.7335293660144, None, 97.0292066340047, None, None, 99.5166523100024, None]"
NCCC[C@@H]1CC[C@@H]1O,"[86.2197366000086, 81.3628169400008, 86.4870554340114, None, None, None, None, None, None, 94.7613891080232, None, 90.0500515360045, None, 91.3402100400288, None, 90.2602670510088, None, None, 98.9556592640276, None, 99.5348500710278, None, None, 99.5323400350341]"
CCc1cc(CC)n(C)n1,"[79.922056276, 105.995055226018, None, None, 107.999946480986, 77.4691235949865, None, 90.6907382249921, None, None, 100.028072145031, None, None, None, None, 118.25344354103, 85.9863032520273, None, 99.4771192430308, None, None, 92.1867196810674, None, None]"
CN1C2CCC1(C#N)CC2,"[81.7882680419967, None, None, None, None, None, None, None, None, None, None, 92.2933962110121, None, None, 105.979367500987, None, None, None, None, None, None, None, None]"
CC(C)C1(CO)CC1,"[86.0559567510298, None, 93.692113772012, 92.8154836990137, None, None, None, None, None, None, None, 94.4068465229196, None, None, None, 91.9840342740084, None, 103.110396353025, None, None, None, None]"
C[C@@H]1CN[C@H](C(=O)O)CO1,"[None, None, None, None, None, None, 110.405188477977, None, None, None, None, None, None, None, 96.8001658488696, None, 96.0063669640189, None, None, 96.765025345101, None]"
CONCC(C)(C)C,"[52.6065895060153, 53.0966740349907, 69.0310100719959, 80.4585764710009, 86.7229988179865, None, None, 95.8808651640147, None, None, 77.6918892899948, 93.7749449599812, None, 99.9301807410284, None, None, None, None, None, None, None, None]"
Cc1cc(C)c(CN)[nH]1,"[109.954009507011, None, None, 108.196984307024, None, 103.433563487958, 72.6862499970414, None, None, 86.1463180470156, None, None, 117.28896220804, 88.6576090650244, None, None, 81.0045093010493, None, None, None, None]"
CCc1noc(C)c1CN,"[80.6920098190536, 106.69284523404, None, None, None, 110.99190939303, None, 102.12144216906, None, None, 98.8094496670757, None, None, 87.8876555220422, None, 88.9362230610701, None, None, 81.6753164220679, None, 98.7736816540947, None]"
Cc1cnn(C)c1CN,"[109.453257325026, None, None, None, 93.720351677012, None, 102.69875044903, 74.1314032240311, None, 89.9960857620337, None, None, 115.142253919038, 93.4630729870195, None, None, 81.00199926502, None, 99.6547042900462, None]"
C[C@H](O)C[C@@H]1CCOC1,"[None, None, None, None, None, None, None, None, None, 101.029576508999, None, None, None, 104.32713630402, 98.4304342309982, None, None, 96.8516215869894, None, 92.5192994510125, None, 92.1114186010078, None]"
CN[C@@H]1CCC(C)(C)C1,"[82.0041311380224, None, None, None, None, 83.7580187930173, None, None, None, 91.5121475060227, None, None, 92.6799417550349, None, 94.8994410880314, None, 95.1648773950389, None, None, None, None, None, None, None, 95.573385754042, None]"
Cc1c(C(N)=O)ncn1C,"[None, None, 111.699112036028, 105.791742310032, None, None, None, None, 82.8669560129842, None, 88.0451602810013, None, None, None, None, None, 94.1137998200174, None, None]"
CCn1cncc1C(N)=O,"[None, 83.5816887639988, None, None, None, None, 110.911588241054, 101.054049360045, None, None, None, None, None, None, None, 115.785450644019, 113.445469583042, 111.065955455021, None]"
COc1cnc(C(N)=O)o1,"[54.1665768801431, 110.323612308112, None, None, None, None, None, None, None, None, None, None, None, 119.133211159128, None, None]"
CC1(C)C(=O)NC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.258480189011, 91.1343870880134, None, None, 98.4574171180371, None]"
CN[C@]1(C)CCOC1,"[None, None, None, None, None, None, None, None, 89.3723418160034, None, None, 93.6619933400167, 99.8536246430077, None, None, 96.8572691680108, None, 92.0605903720292, None, 92.0373725390164, None]"
CNC1CC(C)(C)C1,"[82.1340255009798, 84.5668778939727, None, None, 88.2020375309976, None, None, None, 91.4870471460148, None, None, 92.7558703440216, 90.1372752869983, None, None, None, None, None, None, None, None, None, None]"
C[C@H](O)C1CNC1,"[None, None, None, None, None, None, None, 100.307941159002, None, None, None, None, 98.6048817330215, None, None, 92.543772302022, None, None]"
CC(C)(C)CCON,"[85.0695126029877, None, None, 84.3974504640437, None, 55.9317596970024, 57.1058290360345, 100.049407451013, None, None, None, None, None, None, None, None, 98.1016195150437, None, 92.8029335190454, None, 82.1170827580226, None]"
CC(C)[C@@H]1CNCCCO1,"[88.1355215770585, None, None, None, None, None, None, None, None, None, None, None, None, 95.0644759550427, None, None, None, None, 91.4531616600646, None, 93.2792128500557, 87.8876555220422, None, 95.5539329749484, None, 91.3797431070717, None]"
CN(C)C(=O)C1(N)CCC1,"[88.4348433700162, None, 89.3510065099859, None, 76.5266050769763, 82.6874884390092, None, None, None, None, 90.9097388660099, None, None, None, None, None, 96.5071191460031, None, None, None, 97.5563141940293, None, None, None]"
COC[C@]1(C)C[C@@H]1CO,"[85.9442601490264, 87.2865018999905, None, None, None, None, None, 96.4964514929943, None, 96.0459000310261, None, None, 93.5421391209983, None, 98.3494855700243, None, None, 107.380595098016, None, None, 90.9329566990226, None, 107.131474025003]"
COC[C@H](NN)C1CC1,"[83.9443889660462, 85.5395168440495, None, None, 68.8484049530646, None, None, None, None, 95.3575226580519, None, None, 97.2287544960716, None, None, 80.1900026190726, 81.2963009860617, None, 105.848845629067, None, None, None, None]"
CCC(C)(C)[C@H](C)N,"[87.6241017419942, 82.3021979129833, 84.9352256770057, None, None, None, None, 98.7504638210107, None, None, 96.0603327380253, None, None, None, None, None, None, None, None, 99.4419787390126, None, None, 98.215826153005, None]"
CCn1ccc(CN)c1,"[83.3087223489746, 81.0791828719678, None, None, None, 100.011129402002, 75.9442767250197, None, None, 100.870816732008, None, None, 90.5445286280045, None, 117.501687759002, 117.140870084021, 81.8598040679944, None, 98.8609054050172, None, 117.876938141018]"
COC(=O)[C@H](N)C1CCC1,"[None, 100.425912851025, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC[C@@H]1CC[C@H](N)C1,"[None, 86.7550017770127, None, None, None, None, None, None, None, 95.2332758760089, None, None, 93.9857879840196, None, None, 95.4384713190259, None, 96.5428871590198, None, None, 98.7699166000329, None, 96.014524581034, None]"
CCC1(C(=O)O)CC(C)C1,"[88.672041771988, 80.2471059379997, 92.8136011720185, None, 109.193468599005, None, None, 89.8718389800264, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)[C@@H]1C[C@@H]1CO,"[86.0151686659901, None, None, None, None, None, 91.9432461890044, None, None, None, None, 93.912996940025, None, None, None, None, 107.258230843039, None, None, 91.5767809330379, None, 103.558437779035]"
C[C@@H]1CCN1CC(=O)O,"[None, None, None, None, 77.7489926089933, None, None, 111.841556578989, None, 100.034347235015, None, None, None, 101.436202341007, None, 96.0415074680015, None, 87.4302014610201, None, None]"
CCc1nocc1CNC,"[81.3019485670118, 108.230869792974, None, None, None, None, 103.015642493943, 73.5497023809659, 84.1470743729625, None, 99.389267983003, None, None, 88.4605712390225, None, 116.716674000022, 81.5259692800169, None, 93.9908080560426, 91.8403347130145, None, None]"
CCCn1ccc(CN)c1,"[90.7999247910018, 82.4076194249668, 82.1515957529711, None, None, None, 99.9188855789856, 75.9631019950079, None, None, 100.942352758005, None, None, 97.5920822070104, None, 92.1722869739968, None, 117.378068485993, 117.081256729029, 81.9344776389842, None, 98.8125872119608, None, 117.790341899022]"
Cc1nnc(CCO)o1,"[115.974330853006, None, None, None, 114.280684062002, 77.0060219530143, 96.2881185050209, None, None, 91.7913890110311, None, None, 89.5932249840165, None, 94.7858619590328, None, 103.647544057024]"
CC(C)OC1CC(O)C1,"[85.1554813359847, None, 85.4221726610248, 87.6040214540093, None, None, 96.9313152300022, None, None, None, None, None, 92.4534110060361, None, None, None, 92.3072014090129, None, None, 93.2014017340381, 100.755982585012, None, None]"
CC(C)(CCN)C1CC1,"[84.9521684200343, None, 82.8142452570102, 79.6070467580106, 85.2508627040292, 92.122713763015, None, None, None, None, None, None, None, None, None, 97.7859824880559, None, 89.6540933570411, None, 98.1078946050278, None, 102.762756367046, None, None, None, None]"
CC(C)[C@@H]1COCC1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, 94.1332525990397, None, None, None, None, 92.5262020500307, None, 80.6254938650075, None]"
Cn1cnnc1CCO,"[None, None, None, None, None, None, 78.3325759790181, 96.4857838400213, None, 95.0883212970182, None, None, 117.191698313036, 90.5508037180243, None, 94.8467303320218, None, 103.294256490024]"
CCc1n[nH]nc1N,"[None, None, None, None, None, None, 111.994041266032, None, 99.2399208410233, None, None, None, None, 93.520176306018, 89.9847906000266, None]"
CCC(CC)CCCNC,"[None, 84.6980272749626, None, None, 84.8323142009802, 86.2247566720316, 79.7262734679949, 82.8230303829881, 82.3674588489968, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CN(C)C[C@@H]1CN,"[None, None, None, 78.1637760580162, None, None, None, 86.3672012150287, None, 99.2963966510234, None, None, None, 88.7454603250167, None, 90.5194282680322, None, None, 88.3582872720311, None, None, 90.2866224290136, None, 98.6105293140073, None]"
CC(C)OC1CC(=O)C1,"[85.6399182840101, None, 85.4209176430279, 88.3532672000081, None, None, None, None, None, None, None, None, 92.8179937350431, None, None, None, 94.14329274305, None, None, None, None]"
CCNC1CC(C)(C)C1,"[82.3705963939889, 82.1873637659878, 84.3811352299779, None, None, 88.2058025850237, None, None, None, 100.323001375035, None, None, 90.3355681310327, None, 92.7966584290256, 90.1786908810007, None, None, None, None, None, None, None, None, None, None]"
CN(N)C1CC1,"[63.3005978839819, 59.7156389670086, 72.4528166489887, None, None, None, 90.7911396650239, None, None, 78.5415364760255, None, 95.8607848760298, None, None, None, None]"
ONCc1ccncn1,"[64.8574477130105, 60.3870735970255, 93.1330032530325, None, None, None, None, None, None, None, 80.0299878240129, 76.9470361070206, None, 113.105359705044, 105.247064498016, 106.955771505018]"
CN(C)C1(C#N)CNC1,"[83.0614838029924, None, 75.0827068680191, None, None, None, None, None, None, 93.7969077749971, None, None, None, None, None, None, None, 93.565356954011, None, None]"
NCC1(CC(=O)O)CC1,"[87.6310043410125, 91.8478648209955, 94.0102608349935, 93.9324497190116, None, 112.133348264001, None, None, None, 99.9960691860047, None, 93.3664366010138, None, 92.1848371540008, None, None, None, None, None, None]"
CNC1CC(OC)C1,"[82.8161277839698, 84.9879364329797, None, None, 88.273573557031, 83.4731297070232, None, None, 91.6665147200253, None, None, 93.2597600710335, 91.7531109620207, None, None, 94.8272775530352, 95.0958514050349, None, None, None, None]"
O=C(O)C1(CCO)CC1,"[None, 110.319219745016, 102.48288735304, None, 84.402470536031, 95.6869648830049, None, None, None, 113.202623600013, 98.192608320028, None, 89.9101170290368, None, 105.904066421034, None, None, None, None]"
Cc1cc(=O)c(C#N)c[nH]1,"[106.67653000001, None, None, None, None, None, None, None, None, None, 91.3245223149971, None, None, 115.119663595024, 112.755209683036, 94.4219067390243]"
CN(C)CC1(N)CCC1,"[78.5440465119835, None, 80.3989631160087, 75.1165923540049, 88.5032418510218, None, None, None, None, 91.5824285140236, None, None, None, None, None, 91.3803706160344, None, 99.9050803810204, None, None, None, 99.0416279970246, None, None, None]"
Cc1cc(NC2CC2)n[nH]1,"[110.600343776984, None, None, 102.002215458969, 86.428069587982, None, None, None, None, None, None, 88.8257814770279, None, None, 120.029921520004, 87.741445925019, 97.8681861670267, None, None, None, None, 89.7921453370136]"
CCC1(C)CNC1,"[None, 88.1110487259776, 90.0224411400029, None, None, None, None, 99.5423801790088, None, None, 97.0712497370056, None, 99.3152219210116, None, None, None, None, 93.1687712660135, None, None]"
NCC1(CCO)CC1,"[88.4869266170274, 92.0944758580149, 100.220717408008, 88.0301000650036, 98.948129156011, None, None, None, 100.830656156002, None, 91.5912136400015, None, 97.7495869660051, None, 92.0047420710275, None, 108.07524756101, None, None, None, None]"
Cc1c[nH]c(CO)cc1=O,"[108.495678591018, None, None, None, 101.925031852057, 86.7550017770483, None, None, None, None, 89.4507804410551, None, None, 111.349589523018, 91.1626249930848, 83.7027980010497, None, 102.97736444504, None]"
C=CC[C@]1(O)CCOC1,"[None, 100.491801296002, None, None, None, None, None, None, None, 109.382348808027, None, 105.547013800008, 85.7748327190261, None, None, 97.3743365840251, None, 91.9419911710076, None, 91.8434722580066, None]"
NCC[C@]1(O)CCOC1,"[89.2010318590436, 84.8467469080151, None, None, None, None, None, None, None, 99.3836204020172, None, 90.9304466630289, None, 99.5222998910238, None, 106.747438517045, 100.464190900036, None, 94.8498678770495, None, 92.5619700630474, None]"
C[C@@H]1CCC[C@]1(C)CN,"[None, None, None, None, None, None, None, 85.7817353180444, None, 98.9795046060388, None, None, None, 94.8134723550344, None, 94.8511228950464, None, 94.5994917860396, None, 99.1388918920287, None, None, 90.4667175120226, None, 97.4941908030435, None]"
CC1(CO)CC(=O)C1,"[None, 86.5730241670084, 96.9890460579991, None, None, None, None, None, 99.9715963349952, None, None, 94.4513996619855, None, None, None, None, None, None]"
CCOC1(C(=O)O)CNC1,"[89.3434764019336, None, 80.4460262909256, 90.8256526599011, None, 110.629836699909, None, None, None, None, 101.562331649903, None, None, 95.2094305338908, None, None, None, None, 96.0182896349175, None, None]"
C=Cc1cnn(CC)c1,"[None, 122.167217174029, None, None, None, 90.9354667349806, 84.3459947259953, None, None, 109.55867883701, None, 103.464311429023, 115.418985388017, 90.8777359070193, None, 101.248577150017, None, None, 117.731983562027]"
CC(C)C(C)(C)CCN,"[85.0425297159845, None, 79.4721323230302, 84.0560855679782, None, 82.203679000018, 79.4966051740041, None, None, None, None, 93.6864661910262, None, None, None, None, None, None, None, None, None, 96.4795087500371, None, 89.1520861570245, None, 98.2572417470431, None]"
COCCC1(C)CNC1,"[86.4425022950169, 85.6719212430006, None, 89.9007043939892, 90.2320291460088, None, None, None, None, 95.3650527659972, None, None, 93.572887061992, None, 98.3865086010021, None, 100.130356112022, None, None, None, None, 94.3296629160075, None, None]"
CC[C@]1(C)C[C@@H]1CO,"[86.8415980189724, None, None, None, None, None, 91.6834574629826, None, 97.9384671750276, None, None, 95.6122913120151, None, 97.8562634960211, None, None, 107.351729684017, None, None, 91.4707319120203, None, 103.491921825025]"
CNCCOCCN,"[84.678574495976, 84.9446383120177, 79.6785827839727, 87.7314057810444, 87.7351708349992, 80.2376933029879, 88.6795718800047, 91.3119721349931, None, None, 94.8530054220059, 90.4077316659932, None, 95.1912327730081, None, 94.5210531610236, None, 90.6292423430046, None, 101.270539964997, None]"
NCCCc1cn[nH]n1,"[None, 82.7910274239619, 81.0672602009979, 110.852602395025, None, None, None, None, None, 98.4348267940228, None, 90.631752379034, None, 98.6036267150247, None, 89.949650096044, None, 118.211400438029, 108.929287310029]"
CN1NC=C/C1=C(/N)N=O,"[26.5285704839739, None, None, None, None, None, 90.3085852439938, 61.3220620069834, None, None, 88.1066561629887, None, None, None, 96.7625153090003, 119.483988690027, 80.4121408050111, None]"
CCC1(CN)CC(C)C1,"[88.256003305004, 87.417023771982, 80.7384454850077, 86.5611014960385, None, None, 89.1125530899816, None, None, 99.1746599050097, None, None, 96.3596545310187, None, 90.3500008380319, None, 98.1700179960137, None, None, None, 95.5507954300277, 100.105883261013, None, None, None, None]"
CCc1nc(CN)c(C)o1,"[77.9736408309969, 110.176147692985, None, None, 102.369935733004, 76.4111434210181, None, 113.827622564004, None, None, 101.074129648029, None, None, 85.8106007320428, None, 80.1084264490289, None, 100.205657192046, None, 86.8359504380223, None, None]"
C/N=C(\N)C(C)(C)OC,"[79.574416289986, None, 100.087685500023, None, 77.9058698589896, None, 79.4947226470445, 84.0209450640312, 87.5274653560242, None, None, 99.9314357590252, None, None, None, None, None, None, None, 96.1306137460262, None, None]"
N#CCc1ccc(CO)o1,"[None, None, 101.516523493018, None, None, None, 106.329517522994, 78.6118174839908, None, None, None, None, None, None, None, None, None]"
COc1nc(C(=O)O)co1,"[61.6904097899808, 114.487134523015, None, None, 112.747052066057, None, None, None, None, None, None, None, None, 113.269767063021, 121.900525848989]"
CNC(=O)c1cnc(C)[nH]1,"[97.8914040000037, 99.7337704239893, None, 113.094064543037, None, None, None, None, None, None, 92.2651583060121, None, None, None, 114.351592579037, 90.1027622920141, None, None, None]"
OCCCC[C@@H]1CN1,"[94.7011482440326, 85.129753467014, 88.2497282150198, 84.0654982030257, None, None, None, None, 100.422775306033, 85.9373575500438, None, 93.5245688690426, None, 91.1074042010459, None, 95.6863373740422, None, None, 103.727237700037, None, 92.5274570680275]"
COc1nc(N)ccc1C,"[70.1730764520374, 104.953390286009, None, None, 106.840309849025, None, None, None, 106.765636278035, None, 97.1227054750183, None, None, 93.2804678680525, None, 113.419114205037, 110.477352013045, 88.4492760770154, None, None]"
COC[C@](C)(O)CCN,"[88.0426502450076, 88.3068315340183, None, None, None, None, 84.8473744170135, 88.7580105050206, 95.2113130610287, None, None, 98.3576431870037, None, 101.701638648015, None, None, 106.495179899004, 101.123075350013, None, 92.8123461540217, None, 101.764389548035, None]"
CN(C)Cc1noc(N)n1,"[80.841984469996, None, None, None, None, None, None, 119.949600368028, None, None, 92.8700769819829, None, None, None, None, None, 79.9408815459882, None, 98.7912519060147, None]"
NCC[C@@H]1CCO1,"[86.4575625110146, 81.6633937510266, None, None, None, None, None, 98.2823421070154, None, 90.210693840027, None, 97.6868360660208, None, None, 100.633618330036, None, 93.9939456010347, None]"
CCNC[C@@H]1CC[C@@H]1C,"[82.5155509729796, 82.7445917579721, None, None, None, None, None, None, None, 100.390772347007, None, None, 90.4962104350195, None, 93.1549660680127, 89.6296205059959, None, None, 99.5649705029874, None, 99.2449409130107, None, None, 99.3673051680227, None, None]"
CCOC1CC(NC)C1,"[87.1961406040047, 84.7432079229912, 88.3946827940462, None, None, 85.0023691399789, 82.766554572988, None, None, 101.273050001027, None, None, 93.4530328430449, None, 94.8065697560518, None, None, 91.7367957280263, 93.2446998550358, 91.6784373910309, None, None, None, None]"
Cc1cc(NC(C)C)n[nH]1,"[110.562693237008, None, None, 106.258609006031, 76.326429706018, None, None, None, None, None, 89.3171210240358, None, None, 119.093678092049, 90.2972900820223, 91.4952047629942, None, None, None, None, None, None, 88.707182276042]"
COC[C@H](N)CC(C)(C)C,"[84.7576406300261, 87.4935798700384, None, None, None, 83.3250375830047, 84.7896435890166, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCc1cc(N)ccn1,"[83.2949171509738, 76.4274586550126, 95.3198721180043, None, None, 108.185689145016, None, None, None, None, 95.2659063439979, None, None, 83.2478539760212, None, 113.532693334035, 98.1744105590383, None, 113.310555148025, 105.765386932028]"
COCCN1CNCC1=O,"[85.5589696229648, 86.8202627129906, 80.122231646994, 97.1697686499708, None, None, None, None, None, None, 95.6242139830207, None, None, 94.3472331680344, None, 94.1746681930421, None, 88.9443806780138, None, 92.9591832600076, 83.3156249479928, None]"
CCC[C@]1(N)CCOC1,"[88.6488239390466, None, None, None, None, None, None, None, None, 100.016149474025, None, None, 96.5159042720165, None, 98.3017948860377, None, 99.6038760610318, None, 97.9014441440497, None, 91.6897325530381, None, 92.6517038500349, None]"
CC(C)C1(CN)COC1,"[85.0550798960242, None, 85.7704401559659, 80.4786567590215, 85.4673533090177, None, None, None, None, None, None, None, 92.8694494730202, None, None, None, 89.7250018740404, None, 97.5249387440372, None, None, None, None, None]"
COc1ccoc1C1CC1,"[55.8144155140134, 103.391520384993, None, None, None, None, 121.397891139974, None, None, None, None, 96.6677614500255, None, None, 117.924001316006, 117.580753893017, 92.9918137279966, None, None, None, None]"
CC(C)(O)C(C)(C)CN,"[81.2260199779538, None, 98.1474276719994, 82.244467085022, 86.3653186879621, None, 79.4187940579865, 89.0717650050132, None, None, None, None, None, None, 105.525678493991, None, None, None, None, None, None, 91.1237194350047, None, 98.4956951670118, None]"
CC1CN(CC(=O)O)C1,"[None, None, None, 76.9382509810071, 86.6834657510149, None, 111.645146262021, None, None, 99.5963459530152, None, None, 98.4411018840427, None, None, 86.1858511140228, None, None, None, None]"
CC1(CNN)CCCC1,"[83.8170046389754, 75.8903109510133, 66.9188147779782, 66.0371646330283, None, None, None, None, None, 99.389267983003, None, None, 90.9097388660099, None, 77.3593095200141, 80.0532056570256, None, None, None, None, None, None, None, None, None]"
CCN1CNCC1=O,"[82.6103048320258, 95.002980072984, None, None, None, None, None, None, 100.313588740023, None, None, 90.8745983620272, None, 87.3549003810319, None, 91.4180211560464, 83.8866581380492, None]"
C[C@@H]1[C@H](CN)CCN1C,"[None, None, None, 86.4249320430256, None, None, None, 77.9949761370143, None, 99.2725513090123, None, None, None, None, 89.8072055530112, None, 97.6134175130278, None, 95.3983107430203, None, 89.5003536520369, None, 90.5068780880282, None, None]"
CCc1nn(C)cc1C#N,"[80.8896751540182, 109.638999988985, None, None, 98.4341992850244, None, None, None, None, None, 100.608517969992, None, None, None, None, 93.9995931820561, None, None, 119.002689287065]"
CN1CC(CCN)C1,"[81.0634951470074, None, None, 90.8720883259979, 81.2159798340148, 86.4920755060344, None, None, 91.8171168799305, None, None, None, None, 98.842080135029, 97.0097538550181, None, 90.2495993979287, None, 97.9767452240379, None, None, None]"
O=CCCCc1nn[nH]n1,"[None, 84.9427557850224, None, 81.6477060259949, 113.872175703034, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cn(C(C)C)c(=O)[nH]1,"[108.738524574012, None, None, 71.0861020470151, None, None, None, None, None, None, None, None, None, 112.634100446021, None, None, None, None, None, None, None, None]"
CCc1c(N)c(C)nn1C,"[None, 104.025931983889, None, 107.776553277015, None, 107.992416373005, None, None, 77.4597109599746, None, 99.1024963700136, None, None, 84.6045284340203, None, 83.1719253869989, None, 90.1303726880514, None, None, 91.199648024027, None, None]"
C[C@H](O)[C@]1(C)CCCO1,"[None, None, None, None, None, None, None, None, None, 100.440345558024, None, None, None, 105.770407004015, 101.147548201022, None, None, 97.751469493036, None, 96.7010194270129, None, 92.4810214020378, None]"
CCN1CCCNCC1=O,"[82.9259418589779, 95.7930139039868, None, None, None, None, None, None, None, None, 100.659973708005, None, None, 92.4640786589022, None, 91.4581817320163, None, 98.899810963026, None, 91.1707826100285, None, 94.9006961059925, 82.3329458540126, None]"
C[C@H](N)C1COC1,"[None, None, None, None, None, None, None, 100.841323809011, None, None, None, 99.3227520290282, None, 98.8973009270323, None, None, None, None]"
CO[C@H](C=O)CC(C)C,"[84.133269175033, None, None, None, None, 86.3891640300089, 87.4383590780352, None, 96.2234850780058, None, None, None, 87.2325361260198, 97.1741612130311, None, 94.0855619150174, None, None, None, None, None, None]"
CO[C@H](C=O)C1CC1,"[None, None, None, None, None, None, None, None, 95.5953485690222, None, None, None, 87.1409198120014, 106.409838675006, None, None, None, None]"
CCn1cnc(C(C)=O)c1,"[85.4403704219788, 86.0001084499924, None, None, None, 105.242044425993, 88.509516941006, None, None, None, 101.337055919008, None, None, 92.2237427120096, None, 115.605355560974, 94.4394769910156, None, None, 119.759465141009]"
CCc1cncc(OC)c1,"[79.1834781830099, 101.941974595014, None, None, None, None, 102.044886071004, 69.1119587330412, None, None, 100.383242239062, None, None, 87.587078711052, None, 106.234763664055, 106.921258510034, 96.7606327820407, None, None, 110.132849572023]"
CCc1ccnc(OC)n1,"[80.8369643980443, 98.3733309119997, None, None, None, None, 107.226855393012, 85.0833178010242, None, None, 100.72084208103, None, None, 87.1277421230347, None, 114.646521809005, 105.082657140039, 97.5669818470024, None, None]"
C[C@@H]1OCC[C@]1(O)CN,"[None, None, None, None, None, None, None, 89.3403388570129, None, 100.766650238021, None, None, None, 91.7938990470248, None, 97.0474043950301, None, 105.92979429004, 92.4992191630275, None, 99.2091729000296, None]"
CO[C@](C)(C(C)=O)C1CC1,"[84.1420543010108, None, None, None, 85.0789252379996, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)OCC[C@@H]1CO1,"[85.5520670239822, None, 86.1444355200204, 86.727391381011, 83.9399964029859, None, None, None, None, None, None, None, 93.099117767011, None, None, None, 93.4818982570077, None, 97.6717758500232, None, None, 102.822997231001, None]"
CONCC1CCCCC1,"[53.8101517680442, 54.8254613300133, 69.7068372650017, 83.7467236310102, None, None, None, None, None, None, 95.2640238170383, None, None, 79.0466812210343, 94.3001699930463, None, 96.9545330630149, None, None, None, None, 97.4559127540331, None, None, None, None, None]"
C[C@@H]1C[C@](C)(O)CCN1,"[None, None, None, None, None, None, None, None, None, 100.873954277035, None, None, None, 99.1922301570367, None, 101.025811455044, None, None, None, 99.0441380330183, None, 89.8542687280351, None, 95.188095228016]"
CNCC(C)(C)C1CC1,"[81.1544839520274, 82.1384180639687, 76.2467360630052, 85.1686590250228, None, 93.3381986960138, None, None, None, 91.3182472250129, None, None, 91.7725637410073, 89.4652131480186, None, None, None, None, None, None, None, 103.364537497918, None, None, None, None]"
O=C(O)CCOC1COC1,"[None, None, 95.5238125430245, 82.865700995023, 85.1881118040093, 92.1842096450381, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c(C)n(O)ccc1=O,"[105.792369818995, None, 104.33341139404, None, 49.5907812519962, None, None, None, None, None, 88.195134932015, None, None, 89.0987478920164, None, None, None, 112.25696753701, None]"
C=CCc1ccnn1C,"[None, 88.0508078620227, 95.8275268990067, None, None, None, None, None, None, 109.544873639009, None, None, 77.3624470650062, None, 118.730977890002, 115.221947562015, 93.2189719860294, None, None]"
C[C@@H]1CNC[C@H](CO)C1,"[None, None, None, None, None, None, 94.9270514839973, None, None, 100.410225126029, None, None, None, 90.7453315080326, None, 97.4515201910086, 89.891291759013, None, None, 93.8031828650169, None, None, 96.7505926380304, None]"
Nc1ccc(CCO)nc1,"[106.835289777037, None, None, None, 102.418881435023, 78.5741669440145, 98.5320906890269, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](CO)CCN1,"[None, None, None, None, 95.4177635220069, None, None, None, None, 100.82375355702, None, None, None, 98.3124625390107, None, None, 93.7636497980097, None, None, 98.1486826900319, None, 90.7810995210136, None, 94.9615644790172]"
C[C@H](CN)n1ccnn1,"[None, None, 87.5425255720219, None, None, None, None, None, None, 101.361528770017, None, None, None, 92.4019552680234, None, 97.5832970810325, None, 119.800253226013, 117.86815301504]"
COCC1(CCN)CCC1,"[83.8966982819882, 84.7419529049943, 84.305834149954, 87.7339158170024, None, 84.8731022860199, None, None, None, None, 94.4551647160116, None, None, 93.9023292870163, None, 96.0327223420237, None, 88.3978203390026, None, 97.571374410027, None, None, None, 97.0768973179913, None, None, None]"
NCCC1(O)COC1,"[90.4209093550313, 86.7104486380181, 93.8452259679821, 103.958161012025, None, None, None, None, 99.7814611080472, None, 91.3602903280138, None, 98.7397961680376, None, 105.759111842043, None, None, None, None]"
O=C(O)[C@H](O)C1COC1,"[None, 110.838169688025, None, None, None, None, None, None, None, None, None, None, 100.494938841029, None, None, None, None]"
Nc1cncnc1CO,"[108.806923055017, None, None, None, None, None, 97.6115349859969, 87.0361258090163, None, 94.1476853060032, None, 105.649925276034, 108.68267627301, 78.1505983690138, None, None]"
CN(CCN)C1COC1,"[77.4741436670095, 79.12072728299, 73.5835878669874, 85.6549785000077, 80.2063178529601, None, None, None, None, 92.3329292780193, None, None, 90.5401360650156, None, 86.7368040160229, None, 99.7362804599829, None, 92.4791388750069, None, None, None, None]"
NCCCOC1COC1,"[86.6564828640474, 82.4709978340208, 86.3954391200287, 85.6894914950276, 87.7690563210206, None, None, None, None, 99.5712455930429, None, 90.1812009170301, None, 99.0309603440515, None, 94.0472838660427, None, 96.3960500530338, None, None, None, None]"
CONCc1ccc(C)o1,"[53.7135153820028, 55.6079650530352, 52.9906250140088, 104.692974050989, None, None, None, 112.300265658044, None, None, 95.5263225790538, None, None, 79.2631718260227, 80.3518999410562, None, 118.219558055045, 118.245913433049, 86.5623565140353, None, None]"
C[C@@H]1CCN[C@H](CN)C1,"[None, None, None, None, None, None, 87.655477192022, None, None, 100.693231685028, None, None, None, 99.1370093650335, None, 90.4786401830282, None, 93.6400305250365, None, 90.464207476029, None, 97.1929864830192, None, 97.9961980030245, None]"
CCN1CCOC12COC2,"[85.5526945329806, 77.4289630189809, None, None, None, None, None, None, None, None, None, 100.01050189304, None, None, 94.3051900650336, None, 90.9178964830249, None, 95.4478839540378, None, None, None, None, None]"
N[C@@H]1COCC[C@@H]1CO,"[None, None, None, None, None, None, None, None, None, 102.637882076005, None, None, 95.5821708800198, None, 95.0456506850189, None, 98.1292299110096, None, None, 91.9062231580265, None, None]"
C[C@H](O)CN1CCC1,"[None, None, None, 85.0186843740091, None, None, None, None, 101.455027610995, None, None, None, 106.493297372009, 94.5317208139967, None, 93.6494431600127, None, 100.813713413009, None, None, None]"
COC1(C(C)=O)CCC1,"[79.3610632300609, None, 78.7028062890107, 85.9348475140145, None, None, None, None, None, 92.7445751820858, None, None, 92.462823641048, None, None, None, None, 97.9334471030402, None, None, None]"
NCCO[C@@H]1CCNC1,"[88.9801486910305, 79.8699730290245, 86.0804296020036, None, None, None, None, None, None, 100.74907998603, None, 91.0496733730133, None, 94.3033075380027, None, None, 97.4126146330354, None, 89.9283147900265, None, 92.0047420710275, 87.7351708350349, None]"
CC1CN(CCO)C1,"[92.0976134030427, None, None, 84.1840974040117, 81.8165059470324, 97.5927097160088, None, None, None, None, None, 98.4053338710259, None, None, 92.0831806960435, None, 92.4000727410281, None, 105.550151345036, None, None]"
COC[C@]1(N)CCOC1,"[None, None, None, None, None, None, None, None, None, 95.6524518880207, None, None, 94.9898023840173, None, 100.679426487027, None, 99.0717484290199, None, 93.0288367590101, None, 92.797285938024, None]"
COC1(CCN)CCC1,"[81.5629923110304, 88.0131573220107, 85.8256609480048, 82.1898738020172, 85.6060327980243, None, None, None, None, 94.0566965010189, None, None, 98.44612195603, None, 89.4219150270209, None, 97.9108567790259, None, None, None, 98.5521709770476, None, None, None]"
C[C@H](N)Cn1ccnn1,"[None, None, None, None, None, None, None, None, None, 100.639265910986, None, None, None, 99.7871086889973, None, 93.8213806260066, None, 119.945207805004, 117.917098716988]"
COc1c(N)ccnc1C,"[56.3001074799642, 101.182061196007, None, 106.027685694007, None, None, None, None, 96.7336498949662, None, 96.0000918739991, None, None, 95.4660817150275, None, 112.867533794003, 105.758484332974, 91.0559484629974, None, None]"
CC[C@H](N)[C@@H]1C[C@@H]1C,"[89.6867238249944, None, None, None, None, None, None, None, 98.7856043249933, None, None, 96.9752408599983, None, None, 98.8659254770045, None, None, 107.117668827002, None, None, 95.730890513001, None, None]"
COC(=O)/C=C/C1CCC1,"[94.1809432829906, None, None, 106.613151591063, None, 103.435446015025, None, None, None, None, 97.6962487010327, None, None, 111.579257817045, 108.161843803041, 80.1962777090567, None, None, 99.0573157220563, None, None, None]"
CCONC(=O)NC1CC1,"[91.6903600620365, 64.1019268769919, 60.0501012640202, 77.4753986849707, None, 92.480393892968, 103.613658571003, None, None, None, 101.19712141204, None, None, 97.5801595360405, None, 86.4437573130137, 97.8104553390297, 101.266774911042, None, None, None, None]"
COCC1(C)CNC1,"[None, None, 87.1133094159998, 92.3661872550067, None, None, None, None, 95.248963601005, None, None, 94.6252196550103, None, 99.7576157660004, None, None, None, None, 94.8191199359845, None, None]"
COCC1(CO)CCC1,"[85.1711690610164, 86.3364532739993, 88.0376301729846, 88.8182513690112, None, None, None, None, None, 96.0264472519682, None, None, 94.3328004610352, None, 92.1151836549983, None, 104.135746059004, None, None, 97.8148479020187, None, None, None]"
CNCC1(COC)CCC1,"[82.028603989032, None, 81.7204970700251, 85.9304549510256, 84.9007126820215, 84.5806830920091, None, None, None, None, 90.4918178720306, None, None, 92.5142793790251, 88.8295465310184, None, 93.4812707480093, None, 95.2483360920422, None, None, None, None, 97.7332717320106, None, None, None]"
C#CCC[C@H](O)CCN,"[None, 125.003557854002, 80.1385468810242, None, None, None, 85.4610782190336, 89.3547715640121, 131.436152613027, 87.8751053420383, None, 99.5135147650103, None, None, 107.072488179009, 99.6019935340366, None, 91.3100896080335, None, 99.5593229220373, None]"
C[C@H](O)CCN(C)CCN,"[None, None, None, 84.7225001260078, 79.260034280995, 77.4917139190365, 78.7147289600163, 74.569404506031, 85.3675793780199, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](N)C[C@H](C)O,"[89.5066287420211, None, None, None, None, None, None, 99.2794539080305, None, None, 96.8654267850258, None, None, 100.832538683033, None, 98.8941633820045, None, None, 101.327015775033, None, None, 106.20652575902]"
COC(=N)C[C@@H]1CCOC1,"[None, None, None, 99.8140915760005, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCNCCn1ccnn1,"[83.2786019169793, 81.3640719579976, 83.3777483390143, 76.8560473020006, None, None, None, None, None, None, 100.475486062007, None, None, 91.0076302700481, None, 91.4719869299814, 88.97638363704, None, 92.9748709850037, None, 119.984113363012, 117.922746298009]"
COCC1(CO)CCCC1,"[84.4978519040399, None, 83.3539029970032, 84.1012662160068, 97.1929864830192, None, None, None, None, None, 95.9994643650363, None, None, 94.2142012600493, None, 91.7782113220287, None, 104.094330465038, None, None, None, None, None, None, None, None]"
COC1CCC(NN)CC1,"[84.8310591829477, 87.3479977820136, None, None, None, 67.2539045839883, 66.9840757140275, None, None, None, 94.4815200940521, None, None, 93.2698002150081, None, None, None, None, 89.4959610890123, 77.8324513060323, 79.3748684280261, None, None, None, None, None]"
C#CC[C@H](O)CCN,"[None, 126.710382334009, None, None, None, 85.8074631870151, 89.9126270649948, 131.495765968019, 89.7155892390285, None, None, 107.368044918012, 99.6691369970098, None, 91.4594367500131, None, 99.5932084080231, None]"
COc1nccnc1CO,"[76.3684728090189, 106.094829157016, None, None, None, None, None, 99.3252620650219, 85.6518409550156, None, None, None, None, 108.266010297028, 109.685435654975, 76.8761275900213, None, 106.916238438011]"
CCCNC(=O)[C@@H](N)CC,"[90.6995233510056, 81.7468524479943, 100.394537400997, 100.857639043005, None, None, None, None, 89.7105691670055, 99.9471234840213, None, None, 97.4151246689934, None, 91.7976641010153, None, 108.722209340017, None, 98.3055599400282, None, 96.4048351790116, None, 99.5863058090405, None, None]"
CC[C@@H](O)[C@@H]1CCOC1,"[89.6748011539532, None, None, None, None, None, None, None, None, 99.0799060459993, None, None, 97.9478798100038, None, None, 103.798773725999, None, 96.3125913559948, None, 92.4703537489934, None, 90.046286482014, None]"
C=C(C)OC(=O)N(C)C,"[None, 103.52831734704, 99.2461959310075, None, None, None, 92.1678944110436, None, None, None, 89.8938017950423, None, None, 92.6115432740293, None, None, None, None, None]"
CNCC1(O)CC1,"[83.4881899229852, 83.8395949630254, 88.8810022689955, 106.411721202037, None, None, None, 92.1842096450381, None, None, 93.7573747080256, 91.3364449860383, None, 93.6299903810261, None, None, None, None]"
OCCCC1(O)CCC1,"[97.3028005579917, 86.1011373990227, 90.6355174329888, 86.9288217700018, 99.9634387179801, None, None, None, None, 103.999576606027, 93.2516024540184, None, 95.7258704410137, None, 97.3724540570298, None, 101.508993385002, None, None, 98.641277255001, None, None, None]"
Cc1cn[nH]c1C(C)(C)C,"[108.329388705975, None, None, None, None, 104.669756218011, 75.6945281429726, None, None, None, 89.9916931989735, None, None, 114.980356597019, 105.896536313017, 100.447875666041, None, None, None, None, None, None, None, None]"
COc1nnccc1CO,"[74.6509806760034, 106.367795572005, None, None, None, None, None, 101.914364199013, 83.9098759709906, None, None, None, None, 108.372686826972, 112.991153067011, 80.5909808700233, None, 103.10851382603]"
COc1ncncc1CO,"[82.0995125059956, 106.699120323989, None, None, None, None, None, 102.875080478013, 83.2748368629888, None, None, None, None, 106.973969266008, 107.939705617031, 81.8045832760268, None, 104.27630807497]"
C[C@H](N)c1cnnn1C,"[None, None, None, None, None, None, None, None, None, 100.326138920027, None, None, None, 100.826263593013, None, 117.457134620008, 95.1265993460286, None, None]"
Cc1nc([C@H](C)O)no1,"[None, None, None, None, None, None, None, None, None, 93.1706537930088, None, None, None, 101.999077914013, None, None, 106.192720560983]"
CC(C)(CN)C1CCC1,"[85.6963940940101, None, 77.2124724139925, 86.1475730650125, 86.1325128490148, None, None, None, None, None, None, None, None, None, None, 91.2134532220278, None, 97.6629907240097, None, 94.9891748750188, None, None, 98.5684862110064, None, None, None]"
CC(=O)[C@@H]1CC[C@H](N)C1,"[83.4254390230009, None, None, None, None, None, None, None, None, 94.9791347310085, None, None, None, 95.8394495700123, None, 96.1306137459906, None, None, 100.033719726017, None, 95.4516490079926, None]"
C[C@H](O)c1cnnn1C,"[None, None, None, None, None, None, None, None, None, 100.619185623001, None, None, None, 104.711171812014, 117.558791078001, 95.3481100230044, None, None]"
COC1([C@H](C)N)CCC1,"[78.6337802990067, 85.6072878159854, None, None, None, None, None, None, None, 91.3220122790034, None, None, None, 97.8299081180163, None, None, 96.1557141059985, None, None, None, 96.6112856400254, None, None, None]"
CO[C@H](C(=N)N)C1CC1,"[None, None, None, None, 100.91850741603, None, None, None, None, 95.4943196200276, None, None, None, 94.3522532400218, 101.431809778018, None, 105.55266138103, None, None, None, None]"
c1cc(C2CC2)no1,"[None, None, 117.368028342019, None, None, None, None, None, None, 116.980227780035, 120.120910325024, None, None, None, None, None]"
CCNC1(C)CC1,"[81.9037296980262, 78.854663466984, 90.6079070369872, 89.6283654880347, None, None, None, 100.260250475051, None, None, 89.8109706070374, None, 91.8459822940359, 97.8179854470107, None, None, None, None, None, None]"
CC(=O)[C@@H]1CCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 95.0092551630038, None, None, None, 95.8206242999885, None, 95.6047612039984, None, 96.1299862369921, None, None, 99.2606286380067, None]"
C[C@H](CO)CNN,"[None, None, 96.242937857028, None, 67.3160279750098, 64.7796365970286, 97.5029759290213, None, None, None, 90.1266076340252, None, 102.285222018039, 88.7969160630294, None, 77.9397553450467, 79.0768016530296, None]"
CCN(CCO)C1CCC1,"[81.298811021984, 77.5908603410002, 80.6110611580083, 80.1661572770258, 97.3454711700266, 80.3832753910127, None, None, None, None, 99.6013660250382, None, None, 91.2661639779304, None, 93.4298150100322, None, 91.8478648210312, None, 104.450755577029, 90.4591874040416, None, None, 99.2022703010471, None, None, None]"
CNCCCC1CCC1,"[82.4013443349826, 82.8085976760245, 80.4516738719826, None, 88.8006811170199, None, None, None, None, 91.2987944460263, None, None, 92.9246702650234, 90.1655131919984, None, 97.467835425003, None, 96.9470029549982, None, 96.3803623280021, None, None, 98.646297327024, None, None, None]"
CN(C)c1noc(CN)n1,"[None, None, 108.608630210983, None, None, None, 104.542371891012, 78.5070234810413, None, None, None, None, None, None, None, None, 77.140308879032, None, 100.309823686033, None]"
C[C@H](O)COC1COC1,"[None, None, None, 87.8374548019906, 88.8684520889915, None, None, None, None, 102.031080873003, None, None, None, 105.446612360012, 95.825016863013, None, 96.5993629690199, None, None, None, None]"
COc1cnn(C)c1C=O,"[63.1230128370379, 105.683810762019, None, None, None, 94.4620673150299, None, 109.905063804991, None, None, 97.424537304041, None, None, 116.297497988046, 92.5707551890609, None, None, 90.9511544600123]"
COCCn1cc(O)cn1,"[85.0136643019861, 86.8164976590001, 80.5639979830201, 88.4461385319876, None, None, 113.342558107016, None, None, None, 95.7591284180011, None, None, 95.1862127010207, None, 92.9428680260131, None, 119.44445562302, 79.4213040940159, 116.417979715992]"
CO[C@@H](C1CC1)[C@H](C)N,"[84.871219758989, None, None, None, None, None, None, None, None, 94.6722828299985, None, None, None, 105.668750546022, None, None, None, None, None, 101.178923651015, None, None, 102.05680874201, None]"
CN(C)c1noc(CO)n1,"[None, None, 109.350973357964, None, None, None, 107.589555594988, 85.3042009690016, None, None, 92.0467851740283, None, None, None, None, None, 80.7215027420148, None, 106.418623800983]"
C[C@@H]1OCC[C@]1(C)CN,"[None, None, None, None, None, None, None, 86.6125572340156, None, 100.104628243016, None, None, None, 92.3643047280114, None, 96.4700961150252, None, 99.4043281990006, None, None, 90.6524601760174, None, 99.2311357150098, None]"
CCNCCCC1CCC1,"[82.2030514909839, 82.475390396974, 82.6435628090131, 80.4610865069945, None, 88.770560684989, None, None, None, None, 100.319236321009, None, None, 90.2144588940175, None, 92.9936962549918, 90.180573407996, None, 97.6303602559851, None, 96.9407278650141, None, 96.3922849990076, None, None, 98.6331196379859, None, None, None]"
CNC(=O)NC1CCC1,"[91.2567513430255, 95.1491896700429, None, 95.0983614410285, None, None, None, None, None, 93.2403072920113, None, None, 100.534471908037, 100.046269906056, 93.9148794670559, None, None, 99.2888665430424, None, None, None]"
OCCCOC1COC1,"[96.0967282600048, 88.1612494459935, 87.6159441250148, 85.7309070889587, 88.5754053859823, None, None, None, None, 105.167370855004, 91.4274337910226, None, 98.8401976079981, None, 93.5684944990031, None, 96.1732843580255, None, None, None, None]"
NO[C@H](C(=O)O)C1CC1,"[None, None, None, None, 110.744670846976, None, None, None, None, 83.3865334649922, None, None, None, 106.869175263023, None, None, None, None]"
O=C1C=C[C@](O)(CO)C1,"[None, None, None, None, None, None, None, None, None, 114.496547158027, 112.48538081304, None, 93.309333282051, None, None, 94.9452492450227, None]"
Cc1cnn(C)c1CO,"[109.673512984005, None, None, None, 93.2070493149882, None, 106.834034759005, 82.0166813179907, None, 90.1153124720181, None, None, 115.267128210008, 92.797285938024, None, None, 84.1169539410028, None, 105.72585386502]"
Cc1cnoc1CO,"[None, None, None, None, None, 106.203388214027, 80.7648008629411, None, 90.7352913640223, None, None, 115.063187785024, 79.1640254040234, None, None]"
CN(C)[C@@H]1CN[C@@H](CO)C1,"[79.199165908006, None, None, None, None, None, None, None, None, None, 92.1754245190246, None, None, None, None, None, None, 90.9216615370511, None, 93.3909094520234, None, 93.2886254850319, None, 105.860140791002, 97.9334471030046, None]"
CN1CCN(CCN)C1=O,"[91.1563499029579, None, None, None, 92.5732652249832, 76.881775171007, 88.3720924699962, None, None, None, 92.9585557510092, None, None, 91.4889296730457, None, 90.654970212011, None, 93.8094579550011, None, 88.4693563650004, None, 99.1370093650335, None]"
CN1CC[C@@H](O)[C@H](N)C1,"[86.05532924196, None, None, None, None, None, None, None, None, 91.8572774560074, None, None, 91.1168168360221, None, 99.960301172988, None, None, 106.212173340005, None, 100.394537400997, None, 90.2709347040175, None]"
Cc1[nH]c(=O)n(C)c1C,"[105.848218119961, None, None, None, None, None, None, None, None, 84.05483054991, None, None, None, 92.3448519490249, None, None, 83.7385660140308, None, None]"
CN(C)[C@@H]1CCNC[C@H]1O,"[79.5907315239805, None, None, None, None, None, None, None, None, None, 91.1965104790349, None, None, None, None, None, None, 100.265898056037, None, 90.6198297080284, None, 102.550658325011, 92.2670408330073, None, None, 101.982762680018]"
N[C@@H]1CC[C@H](CCO)C1,"[None, None, None, None, None, None, 94.8799883090091, None, None, 98.5998616610342, None, None, 95.8701975110417, None, 94.8140998640328, None, None, 97.6460479810168, None, 93.2810953770509, None, 102.819232177047, 95.8952978710496, None]"
O=C(O)CC1CC(=O)C1,"[None, 112.550014239984, 95.122206783004, 86.1914986950086, None, None, None, None, None, 112.800390331029, None, None, None, None, None, None, None]"
CNC(=O)C1(CO)CC1,"[97.2933879230154, 99.5423801789731, None, 98.7661515460067, 96.6583488150136, 94.5781564799865, None, None, None, 92.406975339975, None, None, 106.805796853969, 93.352631403013, None, None, None, None, None, None]"
CNc1cncc(C)c1,"[75.9976149900278, 102.061828813997, None, None, None, None, None, None, None, 91.2297684560223, None, None, 90.1353927600387, 104.546764454001, 106.473217084024, None, None, None, 111.043365131007]"
CO[C@@H]1CCNC[C@@H]1O,"[85.5213190830241, None, None, None, None, None, None, None, None, 95.2470810740097, None, None, None, 98.842080135029, None, 91.5880760950094, None, 98.0131407460174, 92.1170661820292, None, None, None]"
CNC(=O)CC1(N)COC1,"[99.6528217629796, 100.108393297042, None, 90.6574802480404, 85.0852003280195, 92.7954034109931, None, None, None, None, 92.9905587099284, None, None, 107.497311772042, 95.826899390044, None, 100.903447200032, None, None, None, None, None]"
CC1([C@H](N)C#N)COC1,"[None, None, None, None, None, None, None, None, None, 99.5674805390167, None, None, None, 101.419887107013, None, None, None, None, None]"
CNC(=O)NNC(=O)CO,"[91.7581310341151, 97.8286531001265, None, 76.6546169130811, None, 79.9107611141356, None, 86.2573871400919, 91.9539138421915, 93.7906326852626, None, None, None, None, 84.0874610181486, 82.7791047530276, None, 102.789111745158]"
COC1(CO)COC1,"[82.4691153070255, 90.3487458200351, 87.0179280479552, 96.3596545310187, None, None, None, None, 94.7563690360359, None, None, 92.2921411930153, None, 103.362027462032, None, None, None, None]"
CCc1c(N)cccc1O,"[78.6124449929892, 102.706908065973, None, 105.540738710024, None, None, None, None, 112.807292930012, None, 98.9631893720443, None, None, 90.4880528180044, None, 91.7411882910508, None, 112.393136989988, 110.90719567803, 112.556916839038, 86.699153476011]"
CCc1cnc(C#N)nc1,"[78.6708033299845, 105.432179652977, None, None, None, None, None, None, None, None, 100.538864471025, None, None, 86.0910972550124, None, 106.037725838018, None]"
C[C@@H]1CNC(=O)CCO1,"[None, None, None, None, None, None, None, None, None, 101.808315177995, None, None, None, 92.9679683860211, None, 106.755596133989, 96.4493883180061, None, 95.6273515279057, None]"
CCOC(C)(C)C(N)=O,"[87.6084140169982, 85.0726501480155, 80.4202984220262, 77.794173257022, None, 83.6814626949966, 103.359517426038, None, 100.95302041105, None, None, 93.8151055360225, None, None, None, None, None, None, None, 115.983743488054, None]"
NC[C@@H]1COC[C@@H]1O,"[87.2513613960436, None, None, None, None, None, None, None, 98.3501130790227, None, 89.5963625290442, None, None, 90.9693522210377, None, 91.4738694570124, None, None, None]"
COC(=O)C1CC(CN)C1,"[None, 100.478623606999, None, 94.0868169330142, None, None, 82.7847523339777, 86.1927537130054, None, None, None, None, None, 90.9674696938998, None, None, 97.4628153530157, 90.6417925230086, None, 98.5389932880095, None, None, None]"
C=CC1CNC1,"[None, 101.413612017028, None, None, None, None, 109.519773279019, None, 105.777937112032, 84.533619917021, None, None, 92.8826271620404, None, None]"
COC1(OC)CC(N)C1,"[None, 91.8252744969812, None, None, None, None, 88.791268482008, None, None, 95.0236878700387, None, None, None, None, None, None, None, 91.3163646980177, 102.597093991001, None, None, None]"
COC(=O)[C@H](CN)C1CC1,"[None, 100.168006651999, None, None, None, 87.5274653560242, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c[nH]c2ncncc12,"[110.036213186017, None, None, None, None, None, None, None, None, None, None, 89.209189476023, None, None, 117.713158292039, 96.9037048340362, 107.416363111033, 104.894404440015]"
COC(=O)C1COC1,"[None, 101.278070073014, None, 94.1345076170008, None, None, None, None, 98.2930097600242, None, None, 92.9604382780401, None, None, None, None]"
COC(=O)[C@@H]1CN[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 98.1725280320073, None, None, None, 94.1169373650095, None, 94.6459274520294, None, 99.7758135270258, None, None]"
COC1CC2(CNC2)C1,"[83.360178087023, None, None, None, None, None, None, None, None, None, 95.274063961013, None, None, 94.4877951840006, None, None, 93.2647801430208, None, 93.1543385590143, None, None, None, None]"
COC1(OC)CC(C)(N)C1,"[None, 90.5307234300394, None, None, None, None, 84.2248854890157, 88.1681520450474, None, None, 95.0607109010166, None, None, None, None, None, None, None, 99.4777467520649, None, None, 102.893278239038, None, None, None]"
CC(=O)OC1CC(O)C1,"[95.619193910962, None, 101.533466236011, 96.5711250639841, None, None, 98.0005905659777, None, None, 97.198634064005, None, None, 98.060831430004, None, None, 94.4520271710196, None, None, None]"
C[C@]1(CN)CCO1,"[None, None, 89.8868991960241, None, None, None, None, 101.519033529048, None, None, 89.9873006360203, None, 100.237660151037, None, 101.707913738034, None, 95.028707942026, None]"
CC1(O)CC2(CNC2)C1,"[87.3147398049906, 97.8581460230163, None, None, None, None, None, None, None, None, 100.09521560804, None, None, 101.106760116018, None, None, 92.3504995300463, None, 94.1627455220365, None, None, None, None]"
C1=CCC2(C1)CNC2,"[None, None, None, None, None, None, None, None, None, 112.149035989033, None, 83.4574419820271, None, None, None, 94.1985135350176, None, 93.1913615900278, None, None]"
CCOC(=O)C1COC1,"[90.2502269070698, None, 101.256107258034, None, 93.5948498770435, None, None, None, None, 101.507110858042, None, None, 96.1161810390627, None, 92.9579282420465, None, None, None, None]"
C[C@]1(CN)CNC1=O,"[None, None, None, None, None, None, None, None, 99.4896694230348, None, None, 91.5818010050252, None, 98.2553592200122, None, 97.6698933230279, None, 109.315832854017]"
CNCC1(OC)CC1,"[83.3934360639747, 81.3672095030254, 86.4268145700208, 93.7831025769963, 72.4270887799824, None, None, None, 91.0001001620314, None, None, 93.9268021380258, 87.8562800720144, None, 94.9377191370061, None, None, None, None, None, None]"
COCC1(CO)COC1,"[86.5058807040352, 86.8729734690002, 89.8574062729915, 90.7403114360096, 96.311336337998, None, None, None, None, 96.7512201470288, None, None, 93.7561196900287, None, 92.10263347503, None, 104.014009312991, None, None, None, None]"
Cc1cc(C2CC2)ncn1,"[100.289743398012, None, None, None, None, None, None, None, None, None, None, 92.1032609840284, None, None, 113.065826638001, None, None, None, None, None, None]"
CO[C@@H]1CCOC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 95.0682410090689, None, None, None, 99.1583446710866, None, 95.462316661037, None, 96.1199460930888, None, None, 100.569612412019, None]"
C#Cc1ccnn1C(C)C,"[None, 145.681234422017, None, None, None, None, 95.5407552860173, 82.4120119879914, None, None, 124.805265010039, 119.639610922026, 115.543232170024, 92.5538124460323, None, None, None, None, None, None]"
CCOC1CC(CCN)C1,"[87.2551264499984, 84.6490815729791, 88.8276640040231, None, None, 89.2198571289604, 80.543290186001, 86.4117543539875, None, None, 101.269284947, None, None, 93.6086550750087, None, 94.529210778003, None, None, 97.0561895210436, 97.4659528979008, None, 90.2483443800032, None, 97.753979528994, None, None, None]"
CC(C)C1CC(C=O)C1,"[88.3137341330009, None, 87.8669477249875, None, None, 84.6515916089728, None, None, None, None, None, None, 95.5827983890182, None, None, None, 97.2733076349948, None, None, 87.2990520799945, 87.9278160980122, None, None]"
CCOC1CC(NN)C1,"[87.262029048981, 84.7350503059761, 88.6877294969484, None, None, 69.671069251985, 67.4879654410037, None, None, 101.274932528022, None, None, 93.5107636709705, None, 94.4695974230109, None, None, 91.5585831720125, 78.4637253600436, 80.6970298910409, None, None, None]"
CCOC1CC(C=O)C1,"[85.7629100480206, 83.5948664529655, 86.889288702959, None, None, 82.8092251849873, None, None, None, 101.42867223299, None, None, 93.1367683069873, None, 92.5814228419983, None, None, 85.7120818190062, 87.4923248520059, None, None]"
CCCC(=O)[C@@H]1CC1(C)C,"[89.4005797210035, 82.9585723270026, 84.3064616590238, None, None, None, None, 96.8478565330345, None, None, 100.260250475051, None, None, 97.6171825670183, None, 90.2903874830398, None, None, 107.664229166049, None, None, None, None, None, None, None]"
COc1cc(CN)nn1C,"[56.5291482649567, 107.647286422985, None, None, 99.8454670259926, 77.5375220759922, None, None, None, None, 97.8989341080204, None, None, None, 79.784631805026, None, 99.7406730229718, None, 92.9717334399759, None, None]"
COCCn1ccnc1N,"[85.8143657859977, 87.888283031005, None, 69.6666766889961, None, None, None, None, 115.213162436037, None, None, None, None, 94.8335526430194, None, 94.0742667530459, None, 117.372420905007, 115.243282868033, 86.2799774640349, None]"
CCOC1CC(CO)C1,"[87.3429777100263, None, 88.4473935500202, None, None, 86.9012113740002, 94.2976599570169, None, None, 101.234144443054, None, None, 93.6130476380333, None, 94.4175141760354, None, None, 97.4283023580315, 93.4040871410258, None, 102.836174920039, None, None]"
COC(=N)[C@@H]1CC1(C)C,"[80.670047004002, 102.284594509005, None, None, None, None, 95.5256950700197, None, None, 97.9064642160014, None, None, 97.3887692910243, None, 107.39314527802, None, None, None, None, None, None, None]"
CCNCC1CC(OC)C1,"[82.3737339390167, 83.3683357040024, 82.4251896770294, 82.1622634059799, None, None, 88.5967406919998, 83.5208203909741, None, None, 100.362534442043, None, None, 90.3430982390494, None, 93.86467874704, 90.28411239302, None, 97.5826695720341, None, None, 94.6346322900222, 95.1460521250508, None, None, None, None]"
CCOC1CC(C(=O)O)C1,"[87.510522613067, None, 88.9293204620518, None, None, 95.302301866013, None, 112.270772735047, None, None, 101.331408338058, None, None, 93.6632483580492, None, None, None, None, 91.3207572610422, 111.309428947048, None, None]"
COCOC(=O)[C@H](C)O,"[None, 89.0002289790155, None, 98.6833203580375, None, None, None, None, 97.117685403031, None, None, 96.4638210250054, None, None, 101.626965077025, None, None, 107.878837244006]"
COC1CC(CCN)C1,"[83.4053587349803, 88.7329101450127, None, None, 89.2317797999659, 80.5702730730042, 86.4324621509709, None, None, 95.1811926290334, None, None, 94.5844315700063, None, None, 97.1264705290088, 97.5105060370023, None, 90.2452068350112, None, 97.8029252310131, None, None, None]"
CCOCCC(=N)OC,"[87.9824093809814, 86.7920248079905, 86.1193351599768, 81.4820436499851, 101.891773874998, None, 104.165866491, 83.2434614130323, 101.419887107013, None, None, 93.9688452410267, None, 93.5666119720078, None, 93.1010002940063, None, 98.2974023230131, 97.9026991620109, None, None]"
COC[C@H](ON)C(=O)O,"[None, 85.7547524311482, None, None, 55.466775528142, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOC1CC(O)(CN)C1,"[87.4226713529678, 85.4083674629883, 87.7414459249477, None, None, 101.691598504004, 82.9617098719946, 90.0274612119902, None, None, 101.261754838984, None, None, 93.6801911010064, None, 95.0814186980356, None, None, 103.357007390009, 92.280218521974, None, 99.0704934110231, None, None, None]"
CC[C@H](O)C1CC(C)C1,"[90.5313509390021, None, None, None, None, None, 90.6047694920308, None, None, 99.6616068890288, None, None, 98.0018455840459, None, None, 104.039737182033, 97.9303095580482, None, None, 96.9614356620331, 99.4946894950222, None, None, None, None]"
CC[C@@H]1NCC[C@@H]1CO,"[89.1225932340276, None, None, None, None, None, None, 98.6644950880137, None, 99.4413512300141, None, None, 100.287860871017, None, None, 93.0514270830244, 93.1261006540142, None, 96.2862359780257, None, None, 96.7229822420288, None, 107.453386142046]"
COC(C)(C)CC(=O)NN,"[84.118208959071, 85.7604000120982, 84.8881625020532, None, None, 91.3985683770955, None, 84.0862060001161, 83.7373109961053, 94.9759971861235, None, None, None, None, None, None, None, None, 94.3535082581256, None, 83.0024979571057, 87.3159948231301, None]"
COC(=O)[C@@H]1C[C@H](C)N1,"[None, None, None, None, None, None, None, None, None, 98.314345066006, None, None, None, 100.35751437002, None, None, 99.9276707050347, None, None, 96.1500665250128]"
C[C@]1(CO)CCCOC1,"[None, None, 95.2997918299837, None, None, None, None, None, None, 99.222350589032, None, None, 91.0634785709784, None, 102.416998907992, 97.0687397010119, None, 97.8826188740259, None, 95.5319701599682, None, 93.6130476380333, None]"
C=CCC1(C(C)=O)CC1,"[None, 95.7465782379971, None, 91.519677613968, 83.3463728889865, None, None, None, None, 108.421005019993, None, 105.789232274003, 82.5582215850146, None, 93.3996945780012, None, None, None, None, None, None]"
CC[C@H](N)[C@@H]1CC1(C)C,"[89.7162167479556, None, None, None, None, None, 94.5881966239968, None, None, 98.7579939289916, None, None, 96.9394728470172, None, None, 98.7994095229941, None, None, 106.938201252991, None, None, None, None, None, None, None]"
ONCc1ccnnc1,"[66.3333488809939, 60.0494737550218, 97.9240344680283, None, None, None, None, None, None, None, 80.5150522810366, 81.5309893520399, None, 111.240402957009, 107.706272269014, 107.326629324009]"
CNCc1nc(CN)no1,"[84.1288766119727, 74.6553732389923, 104.317723669009, None, None, 103.961926066015, 79.1175897380336, None, None, None, 92.5443998109848, None, None, 95.9122406140068, 75.5445534920302, None, 78.8916864980332, None, 100.308568668036, None]"
NC[C@H](CO)C1CCC1,"[89.130750851007, None, None, None, None, None, None, None, None, 98.96883695303, None, 91.5064999250013, None, None, 91.3345624590074, None, 104.564962215026, 95.996954329007, None, None, 98.7805842530059, None, None, None]"
CON=C1CC(C(=O)O)C1,"[65.7780034161476, 52.4246118961181, None, None, None, 94.8643005841201, None, 111.359002158066, None, None, 96.4795087501084, None, None, None, None, 92.1653843751569, None, None, None]"
C[C@H](C(=N)N)C1CCC1,"[None, None, None, 102.619684315015, None, None, None, None, None, 100.071370265993, None, None, None, 94.9339540830156, 101.675910779008, None, 96.3088263020043, None, None, None, None, None, None]"
CCN1CCC[C@@H]1C=O,"[80.9091279330048, 78.3175157629847, None, None, None, None, None, None, None, 99.9515160470102, None, None, 89.3811269420169, None, 90.03373630201, None, 95.8984354160417, None, 95.568365682019, None, None, 88.4856715990305]"
Cc1c(N)cncc1C#N,"[107.384360151971, None, 108.030694422015, None, None, None, None, None, None, None, 89.8216382599748, None, None, 93.6808186099692, None, 105.965562303022, 108.504463716996]"
CCC1(C=O)CC(C)C1,"[88.5741503679855, 77.7452275550028, 83.2578941199959, None, None, None, 89.5499268630188, None, None, 100.355004334026, None, None, 96.1990122270319, None, 87.3523903450382, None, None, 95.6242139830563, 100.352494298032, None, None, None, None]"
CCOC1CC2(CNC2)C1,"[87.4333390059765, 84.6892421489847, None, None, None, None, None, None, None, None, None, None, None, None, 93.6481881420159, None, 94.5342308499904, None, None, 92.1409115240047, None, 93.1769288829929, None, None, None, None]"
COC[C@H](O)C1(CO)CC1,"[86.4029692280097, 87.1503324470133, None, None, None, 96.3339266620123, 96.9570430990085, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cnn(CCN)c1,"[79.1759480750289, 107.719449957981, None, None, None, 98.6575924889954, 76.0051450980088, 87.6084140170339, None, None, 100.094588099006, None, None, 87.8543975450192, None, 114.829126928044, 91.8986930500456, None, 92.0787881329832, None, 98.3852535829696, None, 117.939689041002]"
CC(C)CC1(C=O)CCC1,"[86.7688069750135, None, 83.8615577780056, 76.681599800013, 80.9787814320073, None, None, None, None, None, None, None, None, 94.1395276890238, None, None, None, 95.3418349330202, None, 86.0051285220154, None, None, 97.713818953024, None, None, None]"
CCN1CC(N)=C(C#N)C1,"[81.749989993022, None, None, None, 116.559169241028, None, None, None, None, None, 100.238915168998, None, None, 90.2270090740214, None, 76.0384030750318, None, 93.5797896609745, None, 81.5378919510224, None]"
NCCOCCCC1CC1,"[88.6444313760221, 80.0262227699867, 87.8318072209692, 86.1431805019879, 85.5690097669751, None, 96.2962761219647, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCCC1(N)CC(C)C1,"[89.2807255020207, 86.7186062549975, 88.1763096619912, 82.3423584889889, 88.3890352130248, None, None, 89.6358955959801, None, None, 100.141023764995, None, None, 97.0950950790167, None, 96.5516722850332, None, 97.4389700110046, None, 98.3312878089989, None, None, None, 96.3439668060226, 99.9879115690253, None, None, None, None]"
C[C@]1(CO)CNC(=O)C1,"[None, None, None, None, None, None, None, None, None, 101.235399461015, None, None, 94.2581268900097, None, None, 92.1992698610001, None, 107.64728642302, 95.4585516070109, None]"
CO[C@@H]1[C@H](CN)C1(C)C,"[68.4656244629966, None, None, None, 83.2886420610253, None, 96.2034047900208, None, None, 95.3004193390178, None, None, None, None, 88.7699331760262, None, 97.8594010410132, None, None, None, None, None, None, None]"
CNC(=O)C1CC(=O)C1,"[98.7335210780178, 99.9282982139262, None, 89.1947567690594, None, None, None, None, None, 92.8970598690575, None, None, 107.711292341037, 94.4702249320806, None, None, None, None]"
CCC1(CO)CC(C)C1,"[87.6636348090371, 87.6479470840054, 85.3983273190136, 94.9709771140291, None, None, 89.2662927949858, None, None, 99.3735802580426, None, None, 95.8331744800281, None, 93.5666119720435, None, 102.352992990047, None, None, 95.6166838750397, None, None, None, None, None]"
CC[C@H](O)C1(CN)CC1,"[89.6490732850181, None, None, None, 92.7508502719986, 88.3369519660136, None, None, None, 100.015521964991, None, None, 97.2293820049987, None, None, 105.694478414993, 90.8934236320154, None, 99.7080425550185, None, None, None, None, None]"
Cc1cccn1C(C)(C)C,"[104.637125750023, None, None, None, None, None, 80.2113379249831, None, None, None, 86.0936072910417, None, None, 116.876688795046, 117.285197154014, 114.802771550039, 98.8019195590234, None, None, None, None, None, None, None, None]"
CCCC1(N)CCC1,"[88.4072329739789, 87.8663202159891, 82.2275243419934, 88.2409430890063, None, None, None, None, 100.10713827901, None, None, 96.3370642070044, None, 97.4791305870102, None, 98.2264938060138, None, None, None, 98.0896968440024, None, None, None]"
CCCC1(N)CC(C)C1,"[88.3626798350557, 87.8468674370025, 82.3781265020056, 88.2974188990421, None, None, 89.528591557037, None, None, 100.094588099041, None, None, 96.4406031920283, None, 97.4646978800466, None, 98.2603792920352, None, None, None, 96.283725942032, None, None, None, None, None]"
CCC1(C(=O)CN)CC1,"[86.400459192016, None, None, None, 76.0421681290223, 81.7939156230181, None, None, None, 100.725862153017, None, None, 95.5056147819991, None, 73.2334378450154, None, 101.829022975014, None, None, None, None, None]"
C[C@H](N)C1(O)CC1,"[None, None, None, 106.643272022987, None, None, None, 101.330780829024, None, None, None, 100.60161537101, None, 93.8013003380217, None, None, None, None]"
C[C@H](ON)c1ccncc1,"[None, None, 57.3116519880142, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)n1cncc1CN,"[82.9535522549796, None, 79.9923372840009, None, None, None, None, 104.186574288019, 74.9559500500181, None, None, None, None, 93.4467577530251, None, None, None, 113.882215847009, 115.039342443012, 82.0580969120288, None, 99.7594982930313, None]"
CNCC1(C)CC(C)C1,"[82.2833726430308, 83.7655489009983, 80.0437930220137, 89.1746764810388, None, None, 89.5944800019776, None, None, 91.3270323510264, None, None, 92.8136011720185, 90.5514312270584, None, 99.0773960100413, None, None, None, None, 95.9856591670355, 100.081410409932, None, None, None, None]"
CC(C)[C@@H]1NCC1(C)C,"[87.3599204529835, None, None, None, None, None, 90.5871992399681, None, None, None, None, None, 94.1564704320167, None, None, None, None, 93.5791621520118, 94.896931052002, None, None, None, None, None, None, None]"
CCC[C@H](CO)OC,"[88.1970174590102, None, None, None, 96.418012868014, None, 84.6792020049744, 99.8172291210282, None, None, 96.0590777200285, None, 98.3432104800044, None, None, 92.7244948940294, None, 103.357634899007, 94.9458767540211, None, None]"
Cc1c(C#N)cc[nH]c1=O,"[111.501446700992, None, None, None, None, None, None, None, None, None, 83.9644692539955, None, None, 116.751814504005, 112.79160520498, 97.7671572179964]"
Nc1ccnc(CO)n1,"[110.833777125037, None, None, None, None, 99.6917273210241, 89.5762822410236, None, None, 103.251585877989, None, 115.055030168008, 106.454391814036, 79.4413843820365, None, 107.398792859006]"
CN1CCCCC12CNC2,"[77.951678015981, None, None, None, None, None, None, None, None, None, None, 89.7413171080349, None, None, 95.8789826370195, None, 97.624712675035, None, 96.5736351000135, None, 98.012513237019, None, None, None, 93.2283846210057, None, None]"
CO[C@H](CO)CC(C)C,"[84.2217479439879, None, None, 96.1130434939993, None, 85.9204148070153, 86.313862949985, None, 94.9364641190092, None, None, None, 92.0204297960235, None, 102.732635935016, 98.2735569810019, None, 94.1715306480143, None, None, None, None, None, None]"
CC[C@@H]1C[C@H](OC)CN1,"[90.0720143510204, None, None, None, None, None, None, None, None, 99.6729020510002, None, None, 97.6366353460049, None, None, 96.6037555320088, None, None, 94.5863140970015, None, None, 91.5272077220204, None, 92.4383507900028]"
CO[C@]1(CO)CCOC1,"[None, None, None, 96.466331060999, None, None, None, None, None, 93.8245181709987, None, None, 92.224370221008, None, 102.78722921802, 95.0400031039975, None, 90.9135039200004, None, 89.8109706070017, None]"
CC1(C)OCC[C@@H]1CN,"[83.2541290659697, None, None, None, None, None, None, 85.7221219630165, None, None, None, None, None, None, None, 91.6752998460032, None, 96.7894981960035, None, None, 89.0548222620203, None, 98.403451343995, None]"
COC1(CO)CCC1,"[81.8924345359834, 90.4114967200194, 85.5765398749917, 98.0137682549801, None, None, None, None, 94.3986889060115, None, None, 93.740431964997, None, 103.409718146018, None, None, 98.9587968090197, None, None, None]"
CC[C@](C)(C=O)OC,"[88.9876787990115, None, None, None, None, None, 83.2930346240499, 98.7090482270439, None, None, 96.7568677280502, None, 99.6063860970255, None, None, 87.287756918023, 94.1734131750453, None, None]"
COc1nccc(N)c1C,"[76.1475896410058, 104.229244900018, None, None, None, None, 107.77467075002, None, 106.759361187979, None, 97.1716511770374, None, None, 106.310064744043, 113.694590656019, 96.8748394200377, None, 88.7900134640112, None, None]"
OCC[C@]1(O)CCNC1,"[97.2450697299947, None, None, None, None, None, None, None, None, 105.860140791038, 91.3552702560264, None, 98.7504638210107, None, 103.485646735041, 98.874710603018, None, 89.6371506140126, None, 93.8056929010106, 90.6104170730165, None]"
COc1c(C)cncc1N,"[57.1089665810266, 101.338310937005, None, 101.310073032004, None, None, None, None, 103.09031606504, None, 96.0722554090309, None, None, 89.9377274250027, None, None, 106.738025882033, 105.772917040044, 90.5156632140061, None]"
C[C@]1(CO)CCNC1=O,"[None, None, None, None, None, None, None, None, None, 101.030204017998, None, None, 93.7950252480018, None, None, 97.4854056769943, None, 91.9507762970211, None, 106.937573743993]"
COc1cnc(C)nc1,"[None, None, None, None, None, 102.796641852997, None, None, None, 97.0944675700183, None, None, 105.675653145004, 91.5761534240038, None, None, None]"
C[C@@H]1CNC[C@H](CO)O1,"[None, None, None, None, None, None, None, None, None, 101.571116776023, None, None, None, 91.5730158790474, None, 94.1690206120207, 91.7612685790358, None, None, 93.7015264070239, None, None]"
CCC1(CC#N)COC1,"[89.2255047099818, 91.2529862889993, 83.828927309981, None, None, None, None, None, None, 99.6929823390209, None, None, 97.3611588950227, None, 91.9037131220329, None, None, None, None, None]"
CO[C@]1(C=O)CCOC1,"[None, None, None, None, None, None, None, None, None, 94.5587037010356, None, None, 88.9870512900131, 98.2773220350281, None, 93.5220588330133, None, 90.4340870440337, None]"
CCn1nnc(C)c1C=O,"[85.3914247200311, 96.9877910400023, None, None, None, 111.321979127052, None, 108.266010296992, None, None, 101.549781470041, None, None, 90.8996987219995, None, 90.5871992400395, None, None, 89.9314523350186]"
CC(C)(O)[C@@H]1CCN1,"[84.4482786930224, None, 100.139141238, None, None, None, None, None, None, None, None, None, None, None, 108.520778950991, None, 100.794260634023, None, 94.6145520020016, None, 95.0048626000149]"
CC1(C)C[C@H](O)CN1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6002398240254, None, None, None, 89.5875774030307, None, 94.084934406019]"
CC(C)[C@H](CO)ON,"[87.7853715550151, None, None, None, 97.3511187510124, None, 57.2300758180061, None, None, None, 95.5068698000316, None, None, None, None, 91.836569659024, None, 105.289735110016, 82.0147987910312, None]"
CC1(C)CC[C@H](N)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.4973283479999, None, 98.2252387880169, None, None, 98.9901722590118, None, 93.9286846650211, None]"
OCC1(CO)CC(O)C1,"[None, 88.4103705190066, None, None, None, None, 97.3260183910044, None, None, 103.407835619023, 93.7354118930097, None, None, None, None, None, None, 93.1687712660135, 103.350104791026, None, None]"
Cc1cnnc(CO)c1,"[104.67603130796, None, None, None, None, 99.376717802999, 87.7646637579961, None, None, 90.8168675339947, None, None, 107.814203816991, 78.6362903350003, None, None, 111.287466131997]"
NCCC1CC(O)C1,"[86.4255595519883, 80.522582388982, 89.1043954730022, None, None, 98.1580953250081, None, None, 98.469339789007, None, 90.1673957189936, None, 97.467835425003, None, 97.1754162309923, None, None, 93.9945731099974, 101.404826891015, None, None]"
CCN(C)C(=O)[C@H](C)N,"[81.9815408139724, 90.5859442219713, 90.6122996000118, 91.3740955259789, None, None, None, None, 100.478623606999, None, None, 91.2674189959986, None, 90.6355174330245, None, None, None, 100.659346199007, None, None, 99.5536753410159, None]"
C[C@@H]1CN[C@H](C)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.334924046005, None, None, None, 89.5116488140084, None, 94.5016003820371, None, 99.1639922520367, None, None, None, 99.7651458740171, None, None, 96.9582981170054, None]"
Cc1c(CO)[nH]ccc1=O,"[106.794501691997, None, 100.728372189011, None, None, None, None, None, None, None, 88.1330115409935, None, None, None, None, 102.046768598035, 89.0366245010306, 110.947983762998, 114.926390823012]"
CC[C@@H]1CCN[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.8347993730195, None, None, 96.5341020330063, None, None, 95.2470810740097, None, 88.2823586830088, None, 91.0528109180053, None, 99.9094729440094, None, None]"
CNCC1(O)CCOCC1,"[82.3229057099666, 87.5293478830195, 80.0921112150344, 99.6841972130074, None, None, None, None, None, None, 92.508004289041, None, None, 92.6404086880634, 91.8284120420446, None, 105.718323757039, None, None, None, None, None, None, None, None]"
CC(C)[C@H](N)c1ncc[nH]1,"[88.0614755149957, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1NCC[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.1953677020288, None, None, 96.6219532930342, None, None, 90.5595888440022, 88.9381055880297, None, 95.6875923920033, None, None, 99.6521942540169, None, None]"
CN(C)CC[C@](C)(O)CN,"[82.0242114260074, None, 81.0892230160138, 82.3549086690285, None, None, None, None, 89.7808501750064, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](C(=O)O)C1CNC1,"[None, None, None, 111.120548738026, None, None, None, None, None, 100.522549237031, None, None, None, 113.546498532036, 99.0460205600135, None, None, 100.110275824037, None, None]"
C[C@H](N)c1ncn(C)n1,"[None, None, None, None, None, None, None, None, None, 101.229751879993, None, None, None, 99.8636647869823, None, 116.138738210983, 94.2819722319852, None, None]"
CC(C)C(C)(C)CN,"[85.2703154829801, None, 81.6734338950013, 86.3226480759628, None, 77.0468100379827, 86.6627579539959, None, None, None, 93.9977106550252, None, None, None, None, None, None, None, None, None, 91.3333074410105, None, 97.7345267500074, None]"
CCn1ccc(CNC)c1,"[83.2346762870189, 81.9294575669613, None, None, None, 99.6327414749946, 72.3417475559838, 83.065876366017, None, None, 100.839441282016, None, None, 90.4893078359656, None, 117.510472885016, 117.280177081991, 82.0122887550018, None, 94.2505967819931, 90.9392317889711, None, None, 117.835522547015]"
COC(=O)C[C@H](CN)OC,"[95.5689931909817, 101.05906943196, None, 94.8461028230234, None, None, 88.2409430890063, None, 85.365696850989, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@H](C)C1CNC1,"[None, None, None, None, None, None, None, None, 94.7256210950065, None, None, None, 100.312961230989, None, None, 99.4206434329951, None, None, 92.9428680260131, None, None]"
Cc1ccc(=O)[nH]c1C#N,"[109.034081313015, None, None, None, None, None, None, None, None, None, 86.372221287016, None, None, 110.136614626013, 114.463916690003, None]"
Cc1ccc(C#N)[nH]c1=O,"[109.364151047037, None, None, None, None, None, None, None, None, None, None, None, None, 110.669369767024, 116.028296627048, 96.6414060720207]"
COc1cnc(N)cc1C,"[58.894857195012, 101.839690628023, None, None, None, 105.756601806014, None, None, 105.711421158021, None, 96.2692932350328, None, None, 104.583159976016, 92.8010509920145, None, 111.849086687006, 90.8833834880407, None, None]"
COc1c[nH]c(=O)c(C)c1,"[58.2604455960086, 101.739916696989, None, None, None, None, None, 108.485638447044, None, None, 96.6050105500056, None, None, 112.671123477035, 88.5528150620037, 86.6891133320007, None, None, 111.418615513022]"
COCn1cc(C)cn1,"[86.1532206459982, 82.5619866390051, 95.7283804770073, None, None, 109.966559687015, None, None, None, 98.7536013660384, None, None, 93.4718581129974, None, 118.447971331003, 90.7227411840183, None, None, 115.112133487007]"
CC1(C)CC[C@@H]1N,"[87.8186295320025, None, None, None, None, None, None, None, None, None, None, None, None, 99.7136901360043, None, 97.9560374270189, None, None, 97.6291052380239, None]"
C=C(C#N)COC(=O)OC,"[None, None, None, 94.2876198130066, 80.3079743109888, 104.504721350964, None, 104.817848341959, None, None, None, None, None, None, None, None]"
COC(=O)N1CC(C)(N)C1,"[None, 99.6214463130232, None, 100.191851994045, None, None, None, 90.1742983180475, None, None, 97.9610574990419, None, None, None, None, 101.013888784039, None, None, 100.043132361029, None, None, None]"
CC(=O)N1CC(CN)C1,"[88.273573557031, None, 94.4357119370251, None, None, 84.597625835002, None, None, None, 97.1591009970334, None, None, None, None, 99.0924562260389, 90.5006029980084, None, 98.8565128420283, None, None, None]"
C#CCN(C)CC,"[None, 116.175133732998, 67.9322418130234, None, 81.3326965080055, 82.9209217870263, 130.90214245402, 79.9057410420412, None, 92.6391536700309, None, None, 92.2093100050104, None, 99.5505377960238, None, None]"
Cc1nc(N(C)C)n[nH]1,"[111.197732345009, None, None, None, 77.4641035229992, None, None, None, None, 90.6725404640023, None, None, None, None, None, None, None, None, 85.9925783420114]"
COCC1=CCNCC1,"[84.1037762520004, 72.2808791829948, 96.2322702039836, None, None, None, None, None, None, 95.29728179399, None, None, 81.4117626420199, None, 108.530191586003, 74.298320618002, None, 92.8317989330082, 90.7635292689866, None, 85.0877103640131, None]"
CCC[C@H](C)C(=N)N,"[89.1533411749856, 87.5569582789854, None, None, None, None, 103.213307829015, 98.5534259950088, None, None, 97.0411293050103, None, 96.3609095490155, None, None, 99.328399610014, None, None, 94.7450738740287, 101.639515257029, None]"
CNC[C@H](CO)C(=O)O,"[None, 84.5034994850257, None, None, 95.2677888709931, None, None, 108.255342644019, 92.1898572260238, None, None, 89.7218643290127, 88.1568568830046, None, None, 89.9653378210044, None, 106.286219402032, 110.161714986021]"
CC(=O)c1cnn(C)n1,"[89.5474168270251, None, 104.956527831001, None, None, None, None, None, None, 94.6176895470293, None, None, 119.032809719024, 93.9042118140115, None, None]"
NCCc1cncc(O)c1,"[86.9463920220288, 71.0446864530126, 102.767776438998, None, None, None, None, 112.745797047989, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H](N)CC1OCCO1,"[None, None, None, 86.5918494370322, None, None, None, None, None, 100.355631843024, None, None, None, 98.2992848500083, None, 99.7249852980114, None, 91.5504255550331, None, None, None, None]"
C=C[C@H](C)CNC,"[None, None, None, None, 83.3269201099643, 81.9338501299858, 109.438824617991, None, 106.063453706988, None, 100.215697335985, None, None, 89.5041187059917, None, 92.4389782990012, 91.5039898890077, None, None]"
CC(C)OCC[C@H](N)C#N,"[84.7532480669302, None, 86.8836411220446, 85.7039242020268, 86.8704634330065, None, None, None, None, None, None, None, 91.8804952890201, None, None, None, 92.5349871760442, None, 100.289115889014, None, None, 99.7067875370217, None]"
COCC(=O)NC1CNC1,"[84.0799309100606, 83.1493350630203, 85.1460687010085, None, 99.3158494300456, 103.088433538045, None, None, None, None, 96.1870895560263, None, None, 87.9478963860328, None, 109.019648606051, 93.7498446000446, None, None, 93.3024306830328, None, None]"
Cc1nc([C@H](C)O)co1,"[113.357618323014, None, None, None, None, None, None, None, None, 90.3393331849875, None, None, None, 101.777567237001, None, None, 104.442597960014, 119.85170896399]"
CN[C@H](C)CC(C)(C)NC,"[82.8487582520301, None, None, None, 79.2374439570164, 81.2297850319799, None, 80.332447162034, 82.0204463719812, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1ncn(N)c1=O,"[84.9276955690248, 86.1751834609784, None, None, None, 60.3814260160398, None, None, None, 101.768782111059, None, None, 93.390281943025, None, 117.597069127011, 85.2784731000309, None]"
O=NN1CC[C@H](CO)C1,"[None, 46.0792408879802, None, None, None, None, None, None, None, 88.0671230960172, None, 97.7834724519909, None, None, 93.6023799849888, None, None, 88.0294725560052, None]"
C#CCN(C)C1CC1,"[None, 115.634848483971, 65.6324213280158, 78.6607631860099, 91.1576049209905, None, None, None, 131.538436580018, 78.9199244029976, None, 93.0012263630085, None, None, 98.2522216750202, None, None, None, None]"
NC[C@H]1CC[C@@H](CN)C1,"[86.593104455029, None, None, None, None, None, 86.6043996170362, None, None, 98.2302588600043, None, None, None, None, 94.9276789930314, None, 94.9772522040133, None, None, 90.5558237900117, None, 98.2258662970153, None, 95.1014989860206, None]"
C[C@@H]1[C@H](O)CC(=O)N1C,"[None, None, None, None, None, None, None, None, None, 101.007613694019, None, None, None, None, None, 95.9931892750165, None, 92.3894050880194, None, None]"
C#CCC(N)CC#C,"[None, None, None, None, None, None, None, None, None, None, 93.5471591930213, 104.201006995018, None, None, None, None]"
NCCCc1ccn[nH]1,"[89.7714375400302, 85.0632375130036, 81.172054203983, 113.422251750029, None, None, None, None, None, 100.075762829018, None, 92.0373725390164, None, 98.1348774920311, None, 88.0595929880362, None, 118.747293124032, 116.166348607021, 110.124064446009]"
CCN1CC(CO)C1,"[82.9096266249834, 81.476396068928, None, None, 88.2603958679929, 93.8270282069924, None, None, 100.274683182015, None, None, 90.8940511410138, None, None, None, 99.0435105240198, 92.9052174860369, None, 102.814212105024, None, None]"
COCC1(CC(=N)N)CC1,"[85.3255362749834, 83.9663517810264, 94.0617165730419, 94.247459237001, 94.6904805910239, None, 104.131353496015, None, None, None, 94.952151844041, None, None, 95.0010975460244, None, 92.1057710200578, None, 94.447634607995, 103.085923502015, None, None, None, None, None]"
C[C@@H]1NCC[C@@H]1N(C)C,"[None, None, None, None, None, None, 77.2030597789806, None, None, 99.610151151016, None, None, None, 91.4224137189996, 88.4693563650004, None, 96.9790059140244, None, None, 92.1415390330031, None, None, None, None, None]"
CN(C)CCC#CC(=O)O,"[81.6646487690234, None, None, 69.2958188700407, 126.488244147999, None, 123.373289472016, None, 106.857880101016, 92.0386275570489, None, None, None, None, None, 90.7252512200119, None, 85.9386125680407, None, 112.360506522034]"
CN(C)C(=N)N(C)N,"[77.7627978069585, None, 88.195134932015, None, 72.7966915810123, 60.9568517690137, 63.2303168759453, 90.5313509390021, None, None, None, None, None, 93.3563964570035, 87.5745285310124, None, None, 77.322913997999, None]"
NCCOC(=O)C1CC1,"[88.0941059830204, None, 94.5518011019817, 101.028948999965, None, 104.020284402975, None, None, None, 99.592580898989, None, 90.2615220690056, None, 100.874581785998, None, 107.19547994302, None, None, None, None]"
CC1(C)NC(=O)CCC1=O,"[67.3944666000257, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 108.111643083025, 93.5854372420316, None, 89.2035418950372, None]"
COc1c[nH]c(=O)cc1C,"[56.8096447879975, 101.955779793015, None, None, None, None, None, None, 104.878089205914, None, 96.5912053520048, None, None, 111.92815282102, 89.5103937960116, 114.344689979911, 90.5489211910291, None, None]"
CCc1[nH]ccc(=O)c1C,"[None, 101.923776833989, None, None, None, None, None, None, 106.72045562997, None, 100.240170186995, None, None, 86.8836411220089, None, 90.1975161509889, 110.887115390009, 114.885602737901, 88.4398634420035, None, None]"
Cc1c(O)cncc1C=O,"[103.932433143018, None, 113.090926998009, None, None, None, None, 96.0283297789991, None, None, 90.0117734870298, None, None, 87.8299246940096, 105.124072734006, 105.392019077007, None]"
CCc1ccc(C)c(=O)[nH]1,"[75.8150098709894, 103.85901458999, None, None, None, 108.144901060048, None, None, None, None, 99.9107279620419, None, None, 84.8774948490445, None, 114.714292781013, 109.580641652061, 86.5102732670241, None, None, 95.0920863510087]"
CCc1cc(=O)[nH]cc1C,"[78.4292123650238, 99.7306328789615, None, None, None, None, None, None, 105.29350016397, None, 99.4752367160356, None, None, 86.1657708259665, None, 114.031562988989, 94.6170620380309, 111.374062374028, 88.5415198999965, None, None]"
CCc1c[nH]c(=O)c(C)c1,"[77.6071755749947, 104.29450583596, None, None, None, None, None, 108.004339044011, None, None, 99.9697138079999, None, None, 86.7669244480182, None, 112.044869495011, 93.5521792650443, 86.5604739869687, None, None, 109.181545927999]"
Cc1cc(=O)cc(C=O)[nH]1,"[105.852610682986, None, None, None, None, None, 100.590320208931, None, None, None, 91.76754366902, None, None, 114.910703098016, 115.25457803004, None, 95.4378438099918]"
CCc1ncc(O)cc1C,"[78.5842070880248, 97.8305356270147, None, None, None, 112.442082692007, None, None, 103.031957728009, None, 99.6189362770295, None, None, 86.1199626690465, None, 104.500328788047, 86.3069603510381, 111.063445419027, 89.8423460570295, None, None]"
Cc1ccc(CO)[nH]c1=O,"[108.270402859981, None, None, None, 101.890518857001, 81.4079975879937, None, None, None, None, 86.306332842004, None, None, 109.694220781024, None, 80.1667847860242, None, 103.47560659103, 92.4534110060005]"
Cc1ccc(N)c(NN)c1,"[102.754598749996, None, None, None, 106.350852829048, None, 86.0258363189988, 51.3691417580363, None, None, 88.5634827150481, None, None, 111.744292684056, 111.346451977991, 83.6174567770155, None, 77.7646803340607, 79.9082510780349, None, 110.552653093033]"
Cc1cc(O)cnc1CO,"[None, None, None, 112.698733873001, None, None, None, 98.6801828130097, 86.9953377239766, None, 90.2119488580238, None, None, 111.439323310041, 87.3103472420017, None, 78.9469072899652, None, 105.577761741002]"
Cc1c[nH]c(C=O)cc1=O,"[109.03596384001, None, None, None, 100.690094140036, None, None, None, None, None, 88.7799733200365, None, None, 111.729859976986, 93.4881733470275, None, 115.201239765032]"
Cc1c(N)ccnc1C#N,"[107.650423968012, None, 109.694220780989, None, None, None, None, None, None, None, 90.0858195490212, None, None, 98.8081946490076, None, 113.242784176018, 106.843447394017]"
Cc1cccc(N)c1NN,"[97.4785030780118, None, None, None, None, None, None, 81.222254923999, 46.0930460860167, None, 89.878741579009, None, None, 111.738017594001, 110.782948896022, 111.701622071986, 90.1699057549873, None, 72.7659436400186, 75.3945788410165, None]"
Cc1c(C#N)[nH]ccc1=O,"[111.243540502001, None, None, None, None, None, None, None, None, None, 87.1766878250538, None, None, 91.1437997230253, 111.815828710018, 115.315446403064]"
Cc1cc(CO)c[nH]c1=O,"[108.232752320005, None, None, 102.637882076005, 83.5120352649963, None, None, None, None, None, 86.9307042970328, None, None, 110.041233258004, 84.4256883690081, None, 105.379468897039, 112.090677652038, 94.9810172580394]"
Cc1cncc(O)c1N,"[104.952135268012, None, None, None, None, 111.722957378003, None, 107.661091621057, None, 88.0771632400275, None, None, 106.08541652204, 103.095336137027, 77.0888531410192, 87.0499310070171, None]"
Cc1cnc(CO)c(N)c1,"[104.417497600006, None, None, None, 98.0219258719952, 87.1779428430149, None, 107.445228525031, None, None, 90.1993986780555, None, None, 108.043244602055, 79.1916358000607, None, None, 93.4731131310299, None, 111.479483886047]"
Cc1c(O)cncc1C#N,"[108.126075789989, None, 113.862763068022, None, None, None, None, None, None, None, 91.4914397090393, None, None, None, 105.776682093928, 108.467440685947]"
Cc1cnc(CO)cc1N,"[106.072238832966, None, None, None, 98.162487887997, 88.4643362929774, None, None, 109.184055963993, None, 90.4058491389623, None, None, None, 79.4853100119969, None, 104.098095518992, 113.008095810004, 98.0313385070071, None]"
Cc1ccc(N)nc1CO,"[105.473595247015, None, None, None, 107.581397978008, None, None, 97.9974530209856, 87.5952363279958, None, 88.9857962720163, None, None, 110.440956490994, 112.825490691002, 95.2985368120225, None, 78.3375960510054, None, 106.271159185963]"
Cc1cc(CO)ncc1N,"[104.636498240988, None, None, 98.4229041230172, 86.4305796240113, None, None, None, 107.332904414029, None, None, None, None, 111.845949141978, 79.1677904580139, None, 103.919255454016, 106.578638596007, 90.941114316002, None]"
CCc1cc(=O)c(C)c[nH]1,"[80.2326732310362, 102.964186756002, None, None, None, None, 108.383981989015, None, None, None, 99.5122597470135, None, None, 87.7765864290373, None, 114.456386582022, 89.5599670070291, None, None, 111.20588996206, 90.4221643730638]"
CCc1cc(=O)cc(C)[nH]1,"[79.8392250880308, 102.733263443871, None, None, None, None, None, 104.887501840997, None, None, 99.5298299990048, None, None, 87.4659694740011, None, 114.53357018897, 114.618283904005, 91.2479662170477, None, None, 91.9808967290164]"
Cc1cc(=O)[nH]cc1CO,"[103.06145065097, None, None, None, None, None, None, 102.749578678008, 83.4662271079693, None, 91.328914877986, None, None, 115.112760996005, 97.353628787006, 111.336411834016, 82.9560622909019, None, 104.020911912009]"
Cc1cc(=O)[nH]cc1C=O,"[102.555678397034, None, None, None, None, None, None, 103.099101191018, None, None, 91.4487690970401, None, None, 114.662209534002, 99.9515160470102, 110.813696837052, 88.6827094250324]"
Cc1c(C=O)[nH]ccc1=O,"[114.746923249002, None, 99.6503117270216, None, None, None, None, None, None, None, 85.4792759800589, None, None, None, 93.2660351610533, 111.279936024016, 115.309798822043]"
CCc1c(C)cncc1O,"[80.0845811069821, 102.492299988016, None, 103.633111350025, None, None, None, None, 113.379581137994, None, 100.240170187031, None, None, 90.8488704930209, None, 90.3474908020383, None, None, 106.773793895014, 105.168625873036, 87.0354983000179]"
CCc1ccnc(C)c1O,"[80.5213273710208, 102.408841290977, None, None, None, None, 99.0560607040238, None, 113.101594651018, None, 99.5354775800262, None, None, 88.6500789570435, None, 112.778427516014, 106.839054831028, None, None, None, 84.917027916016]"
Cc1cccc(O)c1NN,"[102.196743248977, None, None, None, None, None, None, 85.89029437502, 50.2496657020091, None, 90.3951814860249, None, None, 111.610005758039, 111.389750099024, 113.202623600013, 80.5840782710051, 77.3731147179792, 75.7497489350472, None]"
Cc1ccc(C#N)nc1N,"[105.781074656988, None, None, None, None, None, None, None, 109.305792710006, None, 88.9192803180058, None, None, 111.193967290983, 114.657816971013, 98.1574678160097, None]"
Cc1ccnc(CO)c1N,"[104.505976369033, None, None, None, None, 97.8512434240338, 87.6504571200347, None, 107.906447640044, None, 90.5633538980283, None, None, 112.319090928032, 107.989278828049, 79.5009977370287, None, 104.512251459017, 93.1863415180405, None]"
Cc1ccc(NN)c(N)c1,"[102.956029139058, None, None, None, 85.761027521061, 50.7278275600503, None, 106.494552390041, None, None, 88.6256061060696, None, None, 111.466933706043, 110.447859090083, 77.31287385406, None, None, 84.1903724940672, None, 111.436813274048]"
Cc1ccc(CO)nc1N,"[105.457907521983, None, None, None, 97.6811884849994, 86.9978477600059, None, None, 108.399669714011, None, 89.4244250630146, None, None, 110.464801833005, 113.404053989039, 78.6199751010415, None, 103.832659212056, 95.2144506060565, None]"
Cc1c[nH]c(C#N)cc1=O,"[109.313950326986, None, None, None, None, None, None, None, None, None, 89.2757054299977, None, None, 112.071224873016, 90.4221643730281, 116.10987279702]"
C/C=C/C[C@H](N)CO,"[102.395036092976, None, 101.722346444998, None, None, None, 99.3491074069973, 86.825910294012, None, None, 107.145279223039, 106.300024600033, 85.6756862970268, None, None, 100.646796019038, None, 92.4722362760243, None, 105.614157263017]"
NC/C=C/C1CC1,"[71.7788719829781, 92.3580296379916, None, 108.389629569965, None, None, None, 99.7092975730154, None, 76.9187982019849, None, 106.468824520999, 105.155448183998, 93.0551921370149, None, None, None, None]"
Cc1[nH][nH]c(=O)c1N,"[100.321746357039, None, None, None, None, None, 112.517383772031, None, 83.7793540990348, None, None, None, None, 84.5191872100217, None]"
N#CC1(N)COC1,"[None, None, 80.7315428860964, None, None, None, None, 100.404577545079, None, None, None, None, None]"
C=CC[C@@H](N)CC(=O)OC,"[None, 100.198127084065, None, None, None, 94.5957267320491, None, 100.91850741603, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CC[C@H]1N,"[None, None, None, None, None, None, None, 94.9383466460045, None, None, None, 100.307313650004, None, 98.7328935690193, None, None, 97.6046323870143, None]"
CCc1nocc1CO,"[81.2875158600125, 108.75107475398, None, None, None, None, 107.299018927936, 84.8072138409723, None, 99.6816871770137, None, None, 88.2767111019874, None, 116.633842812017, 84.8417268360278, None, 103.821364050013]"
CN(C)C1CC(CN)C1,"[79.9935923020334, None, 82.5569665669821, None, None, 82.6103048319901, 86.2875075720159, None, None, 91.7945265560232, None, None, None, None, None, 91.3351899680058, None, None, 97.4308123939895, 90.4773851649957, None, 99.8818625480077, None, None, None]"
C[C@@H]1OCC[C@@H]1CN,"[None, None, None, None, None, None, 86.167025843999, None, 100.585927646014, None, None, None, 92.0599628630307, None, 95.8262718810099, None, None, 89.7601423780231, None, 98.428551704003, None]"
CC(C)OCC[C@H](C)N,"[85.5740298390337, None, 84.7683082830348, 85.4579406740058, 85.6744312789943, None, None, None, None, None, None, 93.1806939370191, None, None, None, 92.5481648650466, None, 98.8119597030337, None, None, 100.252092858036, None, None, 100.221972426041, None]"
C[C@H](CN)n1nccn1,"[None, None, 88.5044968690187, None, None, None, None, None, None, 101.539741325995, None, None, None, 92.0806706600141, None, 98.2308863690027, None, 117.913333662997, None]"
CCNCCn1nccn1,"[83.040776006009, 82.3680863579953, None, 75.8244225059657, None, None, None, None, None, None, 100.458543318979, None, None, 90.7936497010176, None, 92.7182198040096, 87.8995781930121, None, 92.095103367049, None, 117.87191806903, None]"
Cc1nc(N)cnc1N,"[None, None, None, 105.681928235024, None, None, None, 106.015135513932, None, 88.0031171780361, None, None, 88.5741503680212, None, 106.394778459008, 87.716345565011, None]"
CN1CC2(CCN2)C1,"[80.2151029790092, None, None, None, None, None, None, None, None, 91.1607424660182, None, None, None, None, 99.4212709419935, None, 93.5741420800245, None, 93.0658597900237, None, None]"
NC1(CCCO)COC1,"[93.2064218059898, 87.462831929009, 91.8164893710034, 87.8976956659812, 98.1386425459859, None, None, None, None, 101.209671592008, None, 96.6922343009994, None, 97.1678861230113, None, 92.1289888529992, None, 107.551277546013, None, None, None, None]"
CC(C)OC(=O)C#CCN,"[88.6933770780768, None, 95.7873663230368, 97.7903750510091, None, 121.309412371055, None, 118.83890943805, 75.1360451330985, None, None, None, 97.0681121920491, None, None, None, 75.9844373010967, None, None, None]"
O=C1COC12CCCC2,"[None, None, None, None, None, None, None, None, None, None, 82.6586230250108, None, None, None, None, None, None, None, None, None]"
CNCCn1nccn1,"[82.2476046300498, None, 75.7685742049997, None, None, None, None, None, None, 92.090083295026, None, None, 92.6416637060246, 87.7533685960246, None, 92.0831806960435, None, 117.891370848017, None]"
C=C[C@@H]1CCN(C(C)=O)C1,"[None, None, None, None, None, 92.4527834970021, None, None, None, None, 110.235761048013, None, 106.78571656602, None, 98.1461726540025, None, 89.7764576120175, None, 97.553804158, None, None, 89.5179239039926, None]"
NCCC[C@@H]1C=CCC1,"[86.146945556014, 80.3550374860126, 88.1706620809698, None, None, None, None, None, None, 97.873206239014, None, 89.8674464170018, None, 96.7938907589924, None, 96.3734597290195, None, None, 111.115528666003, 111.977098523004, 83.8057094770039, None, 95.5514229389904, None]"
CC1(C)C[C@H](C=O)CO1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.1697686500422, None, None, 89.0585873160108, 91.3847631790233, None]"
CN1CCC2(CC1)COC2,"[None, None, None, None, None, None, None, None, None, None, None, 86.1431805020236, None, None, 84.5304823719932, None, 93.0319743040022, None, None, None, None, None, 88.8314290580136, None, None, None]"
C[C@@H]1CNC[C@]1(C)CO,"[None, None, None, None, None, None, None, 98.4423569020038, None, 99.5561853770096, None, None, None, 90.520055776995, None, 92.6479387960087, 89.6999015139968, None, 100.015521965027, None, None, 91.4318263540115, None, 106.84219237602]"
CCO[C@@H]1COC[C@@H]1N,"[87.2764617559802, None, None, None, None, None, None, None, None, 101.399806819028, None, None, 93.4473852620235, None, None, 90.6662653740182, None, 93.1122954560134, None, None, 101.495188187036, None]"
COC1CNCCCNC1,"[82.2061890360116, 85.606660306987, None, None, None, None, None, None, None, None, 94.2104362060231, None, None, 92.1333814159881, None, None, None, None, None, 94.3315454430027, None, None, None, None, None, None]"
N#CC1(CCO)CC1,"[None, None, 93.3363161689829, None, 96.0904531699849, None, None, None, 97.3686890030037, None, 93.5810446790071, None, None, None, None, None, None]"
CC(C)(C#N)C1CCC1,"[None, None, None, None, 80.1780799479957, None, None, None, None, None, None, None, None, None, None, 98.0652239930286, None, None, 99.0190376730103, None, None, None]"
COCC1(C=O)CCC1,"[84.7463454680189, 84.4865567419971, 75.4993728439659, 83.8966982820239, None, None, None, None, None, 95.7986614850083, None, None, 92.7351625470025, None, 87.5274653559885, None, None, 98.3068149579893, None, None, None]"
CCc1nccc(C)c1N,"[78.9312195650404, 96.6934893190319, None, None, None, None, 103.84520939206, None, 106.235391173054, None, 98.7040281550565, None, None, 86.5109007759512, None, 106.770656350058, 111.881717155066, 90.5313509390378, None, None, 91.0321031210576, None]"
COC(=O)CN1CCC1,"[None, 100.559572268009, None, 85.102143071048, 76.4757768479976, None, None, None, None, 98.2465740940344, None, None, 79.0140507530453, None, 93.0940976950237, None, 100.799280706046, None, None, None]"
CC1(CNN)CCC1,"[89.0033665240432, 80.0933662330312, 67.7439891129994, 66.3308388450359, None, None, None, None, 99.1420294370208, None, None, 90.8074548990184, None, 77.5996454670494, 80.0732859450462, None, None, None, 98.3143450660417, None, None, None]"
C[C@H](C(=O)O)N1CCC1,"[None, None, None, 110.946728745001, None, None, None, None, None, 100.841951318009, None, None, None, None, 94.5248182150141, None, 101.029576509035, None, None, None]"
CCCn1nccc1NN,"[89.6578584109959, None, None, None, None, None, None, 89.4099923560154, 50.5521250399945, None, None, None, None, 97.0499144310238, None, 91.6087838920284, None, 114.758218411044, 118.690817314032, 71.5761865760262, 81.7066918720243, None]"
CCn1nc(C)cc1NN,"[None, None, None, None, 108.028184386022, None, None, 89.5103937960116, 50.2226828150416, None, 99.9659487540451, None, None, None, None, 91.0785387870474, None, None, 118.435421151035, 71.4726475910379, 82.6052847600384, None]"
CCn1ccnc1NN,"[None, None, None, None, None, None, 91.613176454946, 49.6918102009194, None, 100.046269906021, None, None, None, None, None, 115.613513178025, 69.1753371420239, 80.5319950240295, None]"
CCn1ncnc1NN,"[None, None, None, None, None, None, 93.3482388399884, 55.7849225910165, None, 100.302921087015, None, None, None, None, 115.977468397998, 71.0164485480126, 81.4989863930137, None]"
CCn1ncc(C)c1C=O,"[83.9770194340351, 96.3075712840075, None, None, None, 110.363145374976, None, 107.02354247699, None, None, 101.522171074004, None, None, 95.5043597640022, None, 116.234119579028, 89.1495761210308, None, None, 89.1564787200134]"
CCn1nccc1NN,"[None, None, None, None, None, None, 89.6484457760197, 50.5320447520452, None, 99.9935591500111, None, None, None, None, 114.741903177014, 118.675757098034, 71.4086416730568, 81.3465017060063, None]"
CCn1cc(C)nc1CO,"[84.4576913279986, None, None, None, 109.103107302983, None, None, 106.282454348006, 84.1922550209911, None, 100.831283665036, None, None, 91.2611439060144, None, 118.865892325018, 90.3995740490495, None, None, 80.725267796041, None, 104.344079047013]"
CCn1c(C)cnc1CO,"[84.2349256329904, None, None, 111.985256139983, None, None, None, 106.258609005959, 83.9594491820081, None, 101.022046401018, None, None, None, None, 87.4295739520217, None, None, 115.965545726921, 80.7102075800076, None, 104.224852337029]"
CCc1cnn(CC)c1C,"[78.8759987730015, 107.691839562015, None, None, None, None, 83.4593245090581, None, 111.022029825025, None, 99.6114061690485, None, None, 87.6617522820775, None, 114.870542522046, 90.1987711690571, None, 100.607890461065, None, None, 88.3124791150754, None, None]"
CCn1c(C)cnc1NN,"[83.6224768490028, 63.8716310740026, None, None, None, None, None, 91.286244265951, 48.0464816030071, None, 100.114668387026, None, None, 93.6889762270556, None, 85.5777948930242, None, None, None, 68.7630637290303, 80.5244649160486, None]"
CCn1cc(C)nc1NN,"[None, None, None, None, 108.832023415025, None, None, 91.4519066420321, 48.7831771690377, None, 100.050662469045, None, None, None, None, None, 89.3779893970605, None, None, 69.0473253060617, 80.5345050600589, None]"
CCCNc1cnn(C)c1,"[None, None, 70.345641426994, None, None, None, None, 77.761542789033, None, None, None, None, None, 97.4239097950069, None, 90.3550209100193, None, 83.5603534580527, 114.96780641705, 92.2149575860318, None, None, 111.33201927092]"
CCOCc1ccn(C)n1,"[None, 85.9750080899844, 75.7365712460091, 103.523297274981, None, None, None, 95.735910585024, None, None, 101.208416574011, None, None, 94.4482621169934, None, 85.42405518802, None, 119.456378293989, 117.612129343044, 93.1919890990262, None, None]"
CCCNc1ccn(C)n1,"[None, None, 74.1194805529898, 106.302534635991, None, None, None, 77.7458550640369, None, None, 99.062335794008, None, None, 97.3624139130195, None, 90.165513192034, None, 89.384264487009, 119.306403643047, 117.292099752996, 91.7204804940318, None, None]"
CCNCc1ccnn1C,"[82.8098526940213, 84.1991576199736, 71.8648407159751, 102.355503025969, None, None, None, None, 95.4271761569831, None, 100.467328445028, None, None, 90.6223397440221, None, 94.5229356880189, 80.7478581200196, None, 118.687052260006, 115.264618174014, 93.1562210859739, None, None]"
CCOCc1ccnn1C,"[88.6739242990189, 87.5450356079799, 73.9105200559824, 106.372188134994, None, None, None, None, 96.0973557689675, None, 102.214941010003, None, None, 94.7055408070215, None, 85.4516655840216, None, 119.665966299995, 116.222196908022, 94.2568718719772, None, None]"
CCn1nccc1COC,"[85.9417501129971, 97.0969776060119, None, None, None, None, 106.91059085699, 74.5235963490397, 88.040767718048, None, 101.847848245038, None, None, 92.5111418340331, None, 116.317578275995, 119.775780375039, 86.0898422370155, None, 96.6734090310469, None, None]"
C[C@@H]1CCC[C@H](CN)O1,"[None, None, None, None, None, None, 88.8816297779939, None, None, 101.57237179402, None, None, None, 99.0422555059873, None, 97.480385605007, None, 98.5502884500167, None, None, 91.3897832510106, None, 99.0918287170049, None]"
CCN(OC)C(=O)CN,"[84.4024705359954, 75.8739957169832, None, 54.6139907970122, None, None, 81.3032035850086, 84.4463961660272, None, None, None, 92.4502734609727, None, 96.9087249060235, None, None, 78.0665121630121, None, 104.202262013015, None]"
CCC[C@@H]1CCN(C)C1,"[88.847116782974, None, None, None, None, None, 78.1236154820106, None, None, 99.9810089700071, None, None, 96.6903517740398, None, 97.5525491400388, None, None, 96.2172099880216, None, 89.1301233420086, None, 90.6129271090102, None, None, None, None]"
CN1CC(C)(C)[C@H]1C(=O)O,"[83.3344502180166, None, None, 90.5978668930125, None, None, None, None, 112.246299884002, None, 93.9224095750013, None, None, 96.2937660860067, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CN(C)[C@@H]1C(=O)O,"[None, None, None, 83.6450671729815, None, None, None, 112.233122194999, None, 100.092078063012, None, None, None, 95.8080741200202, None, 93.9173895030139, None, None, None, None]"
CCOC(=O)CN1CCC1,"[90.1686507370261, None, 100.502468948975, None, 84.5273448270011, 76.4381263080213, None, None, None, None, 101.450007539008, None, None, 96.1092784400088, None, 79.0510737840232, None, 93.0470345200355, None, 100.831911174035, None, None, None]"
CN1C=C(C(=N)N=O)NN1,"[37.9109562350217, None, None, None, None, 38.3420549180033, None, None, None, None, 87.6937552410324, None, None, 96.9526505360196, None, 67.3361082630304, 41.8460651740383]"
CC(C)OCCC1(N)CC1,"[85.8112282410056, None, 85.0412746979877, 85.9975984139631, None, 90.6694029190103, 96.082923062004, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCn1nnc(C)c1CO,"[85.2546277579841, None, None, None, None, 110.690705073041, None, 108.911089549004, 82.8569158690095, None, 100.775435364035, None, None, 91.5134025240196, None, 91.5203051230378, None, None, 84.4520437469772, None, 106.148794931023]"
C[C@H](N)Cn1nccn1,"[None, None, None, None, None, None, None, None, None, 101.080404738014, None, None, None, 99.3108293580227, None, 92.9497706250314, None, 117.795989480008, None]"
CC[C@H](C)[C@H](CO)OC,"[88.0395127000155, None, None, None, None, 95.7484607649923, None, 84.4212958060192, 99.0836711000255, None, None, 96.3339266620123, None, None, 99.7136901360043, None, None, None, 93.5904573140189, None, 103.459918865998, 94.9690945869982, None, None]"
CCn1nc(C)c(C=O)n1,"[84.8241565840365, 102.082536611016, None, None, 113.667607769051, None, 106.402308566989, None, None, None, None, None, None, 90.3669435810605, None, 91.9244209190163, None, None, 92.6793142460365]"
CCC(=O)C1(C(=O)O)CC1,"[84.0341227529623, 85.5727748210012, None, None, None, None, 108.427907618976, None, None, None, 100.425912851025, None, None, 89.2606452140001, None, None, None, None, None, None]"
Cc1cnc(C(C)(C)N)[nH]1,"[111.444970890992, None, None, None, 102.066848885984, 71.9715172459911, None, 77.4885763740088, None, None, 87.6498296110363, None, None, 115.493031450044, None, None, None, None, None, None, 99.3993081270133, None, None]"
C[C@H](O)c1ncnn1C,"[None, None, None, None, None, None, None, None, None, 101.566096704, None, None, None, 105.559563980012, 116.670865842995, 94.5235631970173, None, None]"
CC[C@H](C)[C@H](C=O)OC,"[88.3771125420192, None, None, None, None, None, None, 83.5201928820114, 99.2123104450217, None, None, 96.332044135017, None, None, 99.2210955709995, None, None, None, 86.6928783860268, None, None, None]"
CCn1nc(C)c(CO)n1,"[84.295794006015, None, None, None, 111.490151539056, None, 106.268021641007, 84.8003112420253, None, None, None, None, None, 90.5752765690696, None, 91.4857921280179, None, None, 81.8529014690475, None, 103.454898794047]"
CCO[C@H](CO)C1CC1,"[87.9974695970147, 87.2908944629794, None, None, 97.8970515810251, None, None, None, None, 101.224104299043, None, None, 94.1370176530301, None, None, 93.1970091710136, None, 104.431302798043, 107.519902096021, None, None, None, None]"
CNC1CCN(OC)CC1,"[82.6617605699672, 82.7778497349595, None, None, None, 55.3720216689889, 53.9155732799921, None, None, None, 90.4786401830282, None, None, 93.9449998990156, 90.8419678940026, None, None, None, None, 95.3368148609972, None, None, None, None, None, None]"
CNC12CC(C1)C2,"[82.9679849620858, 93.5471591930569, None, None, None, None, None, None, 91.7694261960866, None, None, None, 105.416491928088, None, 106.427408927068, None, None, None, None]"
CC(C)OC1(C=O)CC1,"[85.7246319990102, None, 74.2644351320162, 90.4152617740098, 89.7764576120532, None, None, None, None, None, None, None, 93.1499459960254, None, None, None, 89.356654091043, None, None, None, None]"
CC(=O)CNCC(C)C,"[84.883769938993, None, 76.5950035580176, 77.3869199160157, 84.5041269940241, 78.9230619480254, 88.225882872973, None, 95.1102841120341, None, None, 71.5812066480135, None, 93.7962802660343, 90.3763562160011, None, 95.8764726010258, None, None, None, None, None, None]"
C=C[C@@H]1OCC[C@H]1CN,"[None, None, None, None, None, None, None, None, None, 109.687945691005, None, 107.027935040015, None, 92.3448519490249, None, 96.7210997149979, None, None, 90.4698550570147, None, 98.6764177590192, None]"
CCn1nc(C)c(CN)n1,"[84.0040023210027, 95.6693946309779, None, None, 111.033952495959, None, 102.152190109983, 76.9344859270166, None, None, 101.896793947021, None, None, 90.4648349849917, None, 91.187097844023, None, None, 79.2694469160426, None, 99.5059846569936, None]"
CC1(C)OCC[C@@H]1NN,"[83.1430599729648, None, None, None, None, None, None, 66.5241116170117, None, None, None, None, None, None, None, 91.7687986870168, None, 98.076519155, None, None, 77.1578791310233, 80.5552128570066, None]"
CCn1ncc(C=O)n1,"[85.4340953319947, None, None, None, None, 104.969078010969, None, None, None, None, None, None, 90.8670682540106, None, 118.959391166031, 91.2241208750009]"
CCON(C)C(=O)CN,"[89.4482704050257, 56.2888123179927, None, 75.7064508139782, None, None, 81.5818175810186, 84.5537002050059, 101.622572514036, None, None, 95.0098826720379, None, 93.1223356000237, None, None, 78.2346845750155, None, 104.370434425018, None]"
CCn1cncc(N)c1=O,"[None, 77.6874967270416, None, None, None, None, 112.047379531076, None, None, None, 101.756859440089, None, None, None, None, 107.679916891081, 108.399042205048, 89.1163181440434, None]"
CCn1nnc(C)c1CN,"[85.3562842159771, 91.7907615019613, None, None, None, 110.479234539969, None, 105.217571574984, 75.4134041110046, None, 100.65809118101, None, None, 91.7455808540041, None, 91.4142561020202, None, None, 81.5811900719845, None, 100.172399215023, None]"
O=CCCc1cnoc1,"[None, 84.8097238770373, 73.109191063008, 110.546378003013, None, None, None, None, None, 90.3537658920224, 89.8875267050225, None, 89.7934003550104, None, 114.98600417804, 117.022270883035]"
CC(C)[C@]1(C)CCNC1,"[87.502992504979, None, None, None, None, None, None, None, None, None, None, None, 95.1975078630279, None, None, None, 99.2662762190281, None, None, 96.2153274610264, None, 88.5057518870155, None, 90.5702564970109, 89.3334362580303, None]"
NCC1(CC(N)=O)CC1,"[86.2875075720159, 90.2150864029802, None, 86.547296298002, 102.267651766012, None, None, None, None, 98.9914272770087, None, 91.1801952450048, None, 92.4088578670059, None, 114.367280303997, None, None, None, None, None]"
N#CCCC1(O)CCC1,"[None, None, 83.6594998800164, 87.9234235350233, 98.4542795730094, None, None, None, None, 90.0895846030117, None, 98.3225026830211, None, None, None, None, 98.1938633380248, None, None, None]"
CO[C@](C)(CN)CO,"[85.9612028920193, None, None, None, 89.6647610100142, None, 100.143533800989, 96.9294327030069, None, None, 104.286975728015, None, None, 92.0449026469974, None, 102.793504308005, None, 95.5991136230127, None, 105.696988451022]"
O=CCC[C@@H]1CCO1,"[None, 85.0255869729916, 83.4028486990223, None, None, None, None, None, 89.087452730045, 89.3315537310351, None, 97.2808377430471, None, None, 100.659346199042, None, 94.1156823470483, None]"
CN1CC[C@@H]2NC[C@@H]2C1,"[81.5975053060146, None, None, None, None, None, None, None, None, None, 91.770681214012, None, None, None, None, 96.618188239008, None, None, 93.2735652689986, 94.5756464440285, None, None, 88.841469202024, None]"
C[C@@H]1CC[C@@H](C(=O)O)N1C,"[None, None, None, None, None, None, 107.742040281959, None, 77.5538373099867, None, 98.6839478670002, None, None, None, 95.3876430899045, None, 96.7418075120169, None, None, None, 93.1198255639944, None, None]"
OC[C@@H]1C[C@@H](O)C[C@@H]1O,"[96.4155028320204, None, None, None, None, None, None, None, None, 104.446363014005, 94.6722828300342, None, None, 97.0122638910118, None, None, 104.047267290014, 97.5901996800151, None, None, 103.803166289024]"
CCn1ncc(CN)n1,"[84.5750355109877, 99.2179580260074, None, None, None, 101.973350045006, 77.5312469860437, None, None, 101.951387230026, None, None, 90.8695782900399, None, 117.580126384018, 79.6390497170368, None, 98.9481291560466, None]"
CC1(C(=O)NN)COC1,"[None, 88.48190654504, None, 81.8717267390357, 80.8783799920467, None, None, None, None, 99.4595489910039, None, None, 79.7714541160236, 81.6408034270123, None, None, None, None, None]"
CC1(C)C[C@@H]1C(=O)C=O,"[96.9576706080426, None, None, None, None, None, 73.2955612360012, None, None, None, None, None, None, None, None, 107.714429886029, None, None, 87.039263354044]"
CCN1CCN(N)C1=O,"[83.3539029970032, 91.1212093989753, None, None, None, 74.3002031449973, None, None, None, 100.305431123008, None, None, 91.5447779740473, None, 91.096109039003, None, 92.0147822150021, None, 81.0371397690026, None]"
Cc1cc[nH]c1C(N)=O,"[108.134860916002, None, None, None, None, 112.517383771995, 101.120565314055, None, None, 89.9019594120217, None, None, None, 117.909568609042, 94.1194474010388, 111.187064692036, None]"
C[C@@H]1C[C@@H](C(=O)O)N(C)C1,"[None, None, None, None, None, 112.378704282988, None, 80.6160812299599, None, None, 100.535726925998, None, None, None, 100.077645356013, None, None, None, 92.8512517119948, None, None, 92.6222109269667, None]"
C[C@@H]1CCNC[C@@]1(C)O,"[None, None, None, None, None, None, None, None, None, 100.536354435032, None, None, None, 98.1047570600358, None, 91.0986190750324, None, 96.1180635660222, 91.8070767360272, None, None, None, None, 104.777687766024]"
C[C@@H]1CC[C@H](CO)NC1,"[None, None, None, None, None, 97.251972329013, None, None, None, 98.7874868520242, None, None, None, 97.4257923220378, None, 97.3956718900069, None, None, 92.5080042890053, None, None, 93.6757985380175, 91.1877253530214, None]"
CCNCCCC(=O)OC,"[82.4339748030073, 81.9489103459835, 83.6833452219918, 81.7819929520125, 86.0616043319798, 94.8674381290052, None, 100.990043441992, 93.1888515539628, 100.336179064002, None, None, 90.3907889230003, None, 93.1668887390183, 88.9550483310226, None, 97.280210233906, None, 93.1392783430166, None, 98.0627139569636, None, None]"
C[C@@H]1CNCC[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 98.6663776150089, None, None, None, 88.7071822760063, None, 94.7243660770097, 88.4938292160099, None, 99.5762656649946, None, 100.361906933008, None, None, None]"
CC12CNC(C(=O)O)(C1)C2,"[101.667753162029, None, None, None, 102.963559247039, None, 111.739272611998, None, None, None, None, 99.6565868170414, None, None, 94.5743914260316, None, 90.1899860430436, 108.383981989015, None, None, None, None]"
C[C@H](N)C1(CO)CC1,"[None, None, None, 97.0750147909961, 96.5366120689999, None, None, None, 100.495566350028, None, None, None, 100.937332686018, None, 90.3713361440138, None, 106.070356306007, None, None, None, None]"
COC[C@H](CCN)OC,"[85.594110126983, 84.8116064039968, None, None, 81.1005181779853, 86.0986273629934, None, 83.7856291889833, 95.3870155810131, None, None, 92.8261513519868, None, None, 97.0210490169896, None, 90.2106938399913, None, 99.4777467519936, None, 94.6227096190167, None, None]"
CO[C@@H]1COC[C@@H]1N,"[None, None, None, None, None, None, None, None, 95.0952238960008, None, None, None, None, None, 93.1480634689945, None, None, 101.601864717017, None]"
COC1NCC(C=O)CN1,"[None, 85.9612028920193, None, None, None, 83.5685110749964, None, None, None, None, 95.0450231760562, None, None, 90.5514312270228, None, None, None, 87.0819339660433, 86.9112515180462, None, None, None]"
Cc1cnncc1CO,"[104.044757253984, None, None, None, None, None, 98.6130393500009, 83.0972518160091, None, 90.6888556980325, None, None, 107.59081061302, 108.077757597039, 80.9185405680167, None, None]"
Cc1nnccc1CO,"[101.423652161039, None, None, None, None, None, 99.0591982490516, 84.3089716950174, None, 91.9670915310512, None, None, 107.820478907047, 112.775289971021, 81.141306263025, None, None]"
CNC1(C(=O)N(C)C)CC1,"[78.2164868139901, 88.8044461710104, 83.7285258699848, None, 87.8048243340373, 86.3251581120635, None, None, None, None, 91.9118707390479, None, None, 91.0634785710141, 90.8959336680447, None, None, None, None, None, None, None, None, None]"
CN(C)C(=O)C[C@@H]1CCN1,"[91.9827792560473, None, 92.8179937350074, None, None, None, None, None, None, None, 91.0151603780647, None, None, None, None, None, 93.6017524760261, None, None, 100.361906933044, None, 93.83644084204, None, 95.0801636800388]"
CNC1CC2(CC2)C1,"[82.330435818019, 84.9716211989852, None, None, None, None, None, None, None, 91.5654857710307, None, None, 92.8945498330281, 90.9599395860258, None, None, 106.687197653019, None, None, None, None, None]"
C[C@@H]1[C@H](CO)CCN1C,"[None, None, None, 98.9305589040197, None, None, None, 80.8990877889945, None, 99.754478221044, None, None, None, None, 91.7079303140278, None, 105.393901604038, 96.5861852800531, None, 93.5509242470474, None, 92.8242688250272, None, None]"
C1C[C@H]2OCC[C@H]2N1,"[None, None, None, None, None, None, None, None, None, 90.5263308670148, None, 98.7780742170123, None, None, 92.4948266000029, None, 97.6240851660009, None, None, 92.0555703000062]"
NCc1n[nH]c(CO)n1,"[78.9481623080333, 102.885120621916, None, None, None, 107.012247314947, 86.1356503940069, None, None, None, None, None, None, None, None, None, 103.442348614043]"
C[C@@H]1O[C@H](C)[C@H](N)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 99.7456930949948, None, None, None, None, 100.572122448013, None, None, None, 99.2687862549861, None, None, 99.5932084079874, None, None]"
CC(C)O[C@@]1(C)C[C@H]1N,"[85.013036792952, None, None, None, None, None, None, None, None, None, None, None, 92.3442244399908, None, None, None, 96.932570247999, None, None, 106.496434917001, None, None, 92.490434037014, None]"
C[C@H](N)c1cc(=O)[nH][nH]1,"[None, None, None, None, None, None, None, None, None, 101.505855840045, None, None, None, 100.265898056037, None, 119.708009403032, 80.2577735910442, 74.7237717200336]"
Nc1ccc(CO)nn1,"[110.332397434018, None, None, None, 99.8222491930156, 86.6621304449974, None, None, None, 97.4270473400347, None, 111.070975527008, 110.92915849301, 79.0749191260343, None, None]"
CN(C)c1n[nH]c(CN)n1,"[79.2349339210227, None, 105.947364541996, None, None, None, 104.201634504016, 78.3181432720188, None, None, 91.3019319910541, None, None, None, None, None, 87.6372794310323, 79.8059671110434, None, 99.0334703800452, None]"
Cc1cc(N)c(C)nc1C,"[None, None, None, None, None, 99.4695891350499, None, None, 99.7896187250266, None, 89.7827327020374, None, None, 111.018264771034, 90.3029376630438, None, 89.9132545740289, None, None, 89.1822065890198, None, None]"
Cc1ccco1,"[112.32160096399, None, None, None, None, None, 87.0279681920012, None, None, 118.268503756992, 118.155552136992, 117.829247456996]"
Cc1ccc(C)o1,"[112.031691806008, None, None, None, None, None, None, 86.1080399980053, None, None, 118.063308314011, None, None, None, None]"
CC1CCCO1,"[None, None, None, None, None, None, 101.314465595029, None, None, None, 97.2199693700224, None, 96.2498404560106, None, 91.9947019270172, None]"
CC1CCC(C)O1,"[None, None, None, None, None, None, None, 101.23728198801, None, None, None, 96.9997137110435, None, None, None, None, None, None, None]"
O=Cc1ccco1,"[None, 106.102986773996, None, None, None, None, None, 90.6047694919951, 119.232357580949, 119.602587891013, 117.836777565012]"
OCc1ccco1,"[79.9565692709842, 106.858507609979, None, None, None, None, None, 103.43481850599, 80.0764234900027, None, 118.456756457016, 118.345059855013, 117.885095757997]"
Cc1ccc(C=O)o1,"[112.959150107985, None, None, None, 106.73300581001, None, None, None, 85.8256609480048, None, None, 118.525154938022, 119.140741267037, 90.3236454600272]"
COc1ccccc1,"[69.2606783660224, 101.832788029005, None, None, None, None, None, None, 96.5297094700174, None, None, 110.682547456026, 110.692587600036, 112.101972814009, None, None]"
OCc1ccccc1,"[84.1910000029942, 98.6080192780136, None, None, None, None, None, None, 102.677415143012, 82.6899984750386, None, 110.996301956019, 110.993164411026, None, None, None]"
O=Cc1ccccc1,"[None, 98.9035760170164, None, None, None, None, None, None, 90.0858195490212, 111.729232468023, 111.525292043003, 111.133726427028, None, None]"
CC(O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, 101.780077273031, None, None, None, 104.36980691602, 110.97747668603, 110.961788960999, 111.298133785006, None, None]"
Cc1ccc(O)c(C)c1,"[103.026937655915, None, None, None, 113.218311325009, None, 103.961298556981, None, None, 89.077412585999, None, None, 111.177024548026, 111.515879408027, 84.5982533440005, 90.2972900820223, None, None, 110.79800911202]"
Nc1ccccc1,"[105.821235233029, None, None, None, None, None, None, 92.7665379970303, None, 111.729232468023, 110.646151934047, 112.157193606013, None, None]"
c1ccncc1,"[None, None, None, None, None, None, 110.395148334003, 112.142760898995, 105.996937753014, None, None]"
CCCCN,"[89.0874527300093, 87.5739010219783, 81.0358847510058, 86.4556799839836, 100.145416328002, None, None, 96.9821434590165, None, 97.4590502990074, None, 90.341843220999, None, 98.2578692560059, None]"
CCC(C)N,"[89.9069794839912, None, None, None, 99.1721498689982, None, None, 98.5741337919921, None, None, 100.670641360996, None, None, 99.0447655419988, None]"
CNC(C)C,"[82.7941649690074, 82.1333979919992, 81.6483335350111, None, 90.6901107160115, None, None, 93.7416869830117, 89.5599670070113, None, None, None, None, None, None]"
Cc1cccnc1,"[104.142648657987, None, None, None, None, None, None, 90.0080084330037, None, None, 110.285961768029, 111.954508199025, 106.227233556003, 105.635492568999]"
Cc1ccccc1N,"[103.929295598026, None, None, None, None, None, 106.298769582036, None, 89.7105691670412, None, None, 110.578380961968, 111.942585528019, 110.900920587974, 111.526547061035, 91.5623482260387, None]"
CC1CCCCN1,"[None, None, None, None, None, None, None, 100.763512692993, None, None, None, 99.0962212799938, None, 97.447755137018, None, 98.9092235980022, None, 90.6373999600197, None, 94.5932166960198]"
CC1CCCNC1,"[None, None, None, None, None, None, None, 100.288488380016, None, None, None, 97.6429104360247, None, 98.8483552250132, None, 90.5445286280045, None, 94.2568718720129, 90.5087606150235, None]"
c1ccc2ncccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.29625125801, 110.975594158999, 113.235254068002, 104.813455779005, 112.327248545011, 110.825619508021, 111.389750099024]"
Cn1ccc2ccccc21,"[80.9223056219715, None, None, None, None, None, None, None, None, None, None, None, None, None, 117.056156369021, 118.146767011014, 111.385357535999, 111.326999199004, 111.190202237028, 111.792610877006]"
NCc1ccccc1,"[75.7842619299957, 93.9512749889997, None, None, None, None, None, None, 99.3560100060156, None, 78.7279066490187, None, 110.161714986021, 110.865152574993, 111.293113712947, None, None]"
CNCc1ccccc1,"[83.6940128750362, 72.3147646690163, 93.7059189700128, None, None, None, None, None, None, 91.5272077220204, None, None, 94.5580761920372, 78.9218069300285, None, 110.874565210041, 110.89276297103, 111.177024548026, None, None]"
CC(N)c1ccccc1,"[None, None, None, None, None, None, None, None, None, 100.451640720032, None, None, None, 99.2085453910312, None, 109.982874921045, 110.708902834031, 111.33076425303, None, None]"
CC1(C)OCC(CO)O1,"[86.6087921800251, None, None, None, None, None, 96.6922343009994, None, None, None, None, None, None, None, None, None, None, None, 93.0677423170189, None, 104.229244900018]"
CC1COC(C)(C)O1,"[None, None, None, None, 86.3879090120121, None, None, None, 101.35023360801, None, None, None, 93.6582282860262, None, None, None, None, None, None, None]"
CCCC1OC(C)C(C)O1,"[None, 90.020558612972, 86.338963309993, None, None, 88.3131066239668, None, None, None, None, 100.193107012007, None, None, 97.2350295860201, None, 99.2556085660194, None, 92.1245962900102, 93.4273049740028, None, None, None, None, None, None, None]"
c1ccc2ccccc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 111.065955455021, None, 111.429283166031, None, None, None, None, None]"
C=CCc1ccccc1,"[None, 88.6645116639714, 87.5161701940171, None, None, None, None, None, None, 109.633352408035, None, 105.708283612922, 77.8468840130315, None, 110.926648457016, 110.865780084027, 111.263620790021, None, None]"
Cc1ccc(C)c(C)c1,"[102.619684315015, None, None, None, 103.145536857043, None, 102.781581637035, None, None, 89.4815283820131, None, None, 111.08038816202, 110.605363849043, 89.5392592100457, None, None, 89.736924545046, None, None, 110.625444137027]"
CC(C)(C)c1ccccc1,"[75.5144330599992, None, None, 95.697632535978, None, None, None, None, None, None, 100.170516687992, None, None, None, None, None, None, None, None, 109.108754884004, 110.657447096018, 111.333274289024, None, None]"
CCc1ccccc1C,"[78.0307441500311, 100.258995456983, None, None, None, None, None, 101.790744925968, None, 99.4626865359959, None, None, 86.5818092930219, None, 110.570223344917, 111.079133144023, 111.086663252004, 110.579635980107, 89.6873513339928, None, None]"
CC(C)Cc1ccccc1,"[88.3739749970272, None, 76.1312744070113, 101.752466876993, None, None, None, None, None, None, None, None, None, 95.3788579640337, None, None, None, 88.3971928300399, None, 110.871427665013, 110.829384562048, 111.281191042013, None, None]"
CC(C)c1ccccc1,"[76.8767550990197, None, 98.5207955270198, None, None, None, None, None, None, None, None, None, 85.665018644018, None, None, None, 110.791106513037, 110.83001207101, 111.294368731051, None, None]"
C=Cc1ccccc1,"[None, 114.234248396012, None, None, None, None, None, None, 108.97948803001, None, 101.541623853026, 110.198738016999, 110.914725786011, 111.353982086007, None, None]"
c1ccccc1,"[None, None, None, None, None, None, 110.976221667998, None, None, None, None, None]"
CC1CCC(C)C(C)C1,"[None, None, None, None, None, None, None, None, None, 100.41399018002, None, None, None, 97.6391453820342, None, 97.5067409830475, None, None, None, None, None, None, 99.8774699850188, None, None, 97.7288791690217, None]"
CC1CCCC(C)C1,"[None, None, None, None, None, None, None, None, 100.401440000016, None, None, None, 97.7382918040336, None, 97.3743365840251, None, None, None, None, None, None, None, 97.8581460230163, None]"
CC(CC=O)CC(C)(C)C,"[None, None, 83.6563623349886, None, None, None, 84.0880885270401, None, None, 99.1169290770128, None, None, None, 88.1279914690418, None, 88.6111733990347, 96.2818434150368, None, 99.4419787390126, None, None, None, None, None, None, None, None]"
CCCCC(C)C(C)C,"[89.2424474529747, 86.6364025759911, 86.661502935999, None, None, None, None, None, 100.090823045015, None, None, 97.0423843230071, None, 96.3376917160384, None, 96.2617631270161, None, None, 99.3120843760195, None, None, 93.7190966590152, None, None, None, None, None, None]"
CC(CO)CC(C)(C)C,"[None, None, 94.647809978989, None, 82.9422570930081, 83.9431339480137, None, None, 99.6791771410201, None, None, None, 92.7765781410049, None, 102.095714300018, 95.9335759200243, None, 98.915498688022, None, None, None, None, None, None, None, None]"
CCC1CCCC1,"[89.4758808009917, 83.8345748909667, None, None, None, None, None, 99.785226162002, None, None, 97.1515708890168, None, 93.4367176090147, None, None, None, None, None, None, None, None]"
CCC(C)CC(C)C,"[88.8446067469804, None, None, None, 85.4767659439939, 86.8277928210072, None, 99.2167030080106, None, None, 96.1826969930017, None, None, 99.6540767810121, None, None, 96.8127160290162, None, 94.6823229740088, None, None, None, None, None, None]"
C=CCC(C)CC,"[None, 99.3867579470093, None, None, None, 88.677061844011, 109.485887793015, None, 104.809063216016, 84.8925550650065, None, None, 99.4137408340125, None, None, 96.539749613992, None, 99.1263417120247, None, None]"
CCC(C)C(C)CC,"[88.3928002669796, None, None, None, None, None, None, 99.2487059670368, None, None, 96.2611356180177, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C\C(C)C,"[99.8021689050127, None, 96.3088263019865, 76.0578558540005, None, 85.8714691049962, None, None, 105.523795966995, 106.152559984995, 83.6726775690009, None, None, None, None, None, None]"
CCC(C)OC(C)CC,"[91.1965104790349, None, None, None, None, None, None, None, 99.9747338800229, None, None, 98.4254141590109, None, None, 100.549532124034, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C(\C)CC,"[100.512509092985, None, 97.4621878439994, 95.8601573669778, None, 84.9898189599928, None, None, None, 86.6527178099855, None, None, 84.3635649779866, None, 99.6195637859922, None, None]"
CCC=C(C)C,"[74.0799474860005, 98.4241591409963, None, 98.1273473840144, None, 100.326766429008, None, None, 85.6712937340022, None, None, 87.4804021810004, None, None, None, None, None]"
C/C=C\CCCC,"[99.3139669029791, None, 98.2653993639512, None, 87.8613001439661, 89.2518600879866, 85.8149932949961, None, None, 105.702636032008, 105.954267141014, 85.8225234030127, None, 97.5707469009929, None, None, None, 100.132238639018, None, None]"
CCCCC(CC)CO,"[89.2920206640279, 86.4174019349733, 87.7640362489976, None, None, 89.3190035510311, None, 94.7833519230034, 100.051917487006, None, None, 97.1270980380072, None, 96.2699207440312, None, 96.8572691680108, None, None, 96.5171592900134, None, 99.0617082850096, None, None, 93.0326018130006, None, 102.078771557026]"
CCC(C)C(C)C,"[88.1430516849681, None, None, None, 86.2573871399849, None, 99.2612561470051, None, None, 96.1356338180136, None, None, 99.2461959310075, None, None, 93.7642773070081, None, None, None, None, None, None]"
CCCCC(C)CC,"[89.1690289000174, 86.4086168089954, 87.155980027999, None, None, None, 88.6789443709706, 100.085175464029, None, None, 97.0310891610356, None, 96.2473304200169, None, 96.5849302620206, None, None, 99.450763865026, None, None, None, None, 99.0573157220207, None, None]"
C=CCCCCC,"[None, 99.2480784579671, 74.3660915899736, 88.1223438879847, 87.4245538799987, 89.2374273809873, 109.556168801016, None, 105.572114160016, 83.9851770510145, None, 97.4816406230038, None, 97.2243619330114, None, 97.0486594129913, None, 100.132866148016, None, None]"
CCCCCCC(C)O,"[None, None, 87.6052764720061, 87.5676259319942, 89.2104444939841, None, None, None, 100.051917487006, None, None, 96.9470029550339, None, 97.3015455400305, None, 97.153453416012, None, None, None, 98.6029992060263, None, None, 100.627343240016, None, None, 103.501961969035]"
CCC(O)C(C)(C)C,"[88.0470428079965, None, None, None, 86.4274420790193, None, None, 98.7140682990312, None, None, 96.2812159060384, None, None, 102.742048570027, 99.6967473930114, None, None, None, None, None, None, None, None]"
C=CC(C)CC,"[None, None, None, None, 89.9509051140051, 109.425019419991, None, 105.897163821998, None, None, None, None, 97.2601299459924, None, 99.8799800209946, None, None]"
CC(C)CCC(C)O,"[87.2469688329833, None, 85.5413993710091, 89.0717650050132, None, None, None, None, None, None, 94.5994917860396, None, None, None, 97.264522509017, None, 97.5293313070261, None, None, 100.693231685028, None, None, 103.516394676034]"
C/C=C\CCC,"[99.9860290420122, None, 98.3764684569918, None, 89.5806748039946, 85.8068356779988, None, None, 105.688830833989, 105.018023712988, 85.9436326399923, None, 97.3511187509945, None, 100.141023764995, None, None]"
CC(O)COC(C)(C)C,"[None, None, None, 88.742950289023, 85.3650693419906, 85.2784730999952, None, None, 101.343331009028, None, None, None, 106.305672181019, 94.7080508430152, None, 100.181811850035, None, None, None, None, None, None, None, None]"
CCCCC(O)CCC,"[89.1577337380102, 87.2055532390166, 88.1750546439943, None, None, None, 87.9303261340058, 88.8828847959907, 100.073880302022, None, None, 96.9262951580148, None, 97.0888199890325, None, 97.3617864040211, None, None, 103.214562847047, 97.4816406230395, None, 96.8472290240361, None, 99.9646937360483, None, None]"
CCCCCC(O)CC,"[None, 87.4628319289734, 87.5055025409727, 88.1512093019832, None, None, None, 89.8103430980033, 100.132866148016, None, None, None, None, 97.2820927610083, None, 97.0850549350064, None, 97.467835425003, None, None, 103.183187397019, 97.3166057560282, None, None, None, None]"
CCC(=O)CC(C)CC,"[84.6660243160077, 83.2271461789665, None, 84.4376110400137, None, None, None, 89.0184267400052, 100.34308166302, None, None, 89.6239729250102, None, 90.410869211021, None, None, 100.359396897015, None, None, None, None, 99.3039267590044, None, None]"
CCCC(C)CC,"[88.0765357310291, 86.8503831449859, None, None, None, 88.6444313760221, 100.006736839013, None, None, 96.0484100670198, None, 96.577400154004, None, None, 99.4080932530268, None, None, 96.3973050710306, None, 98.9788770970047, None, None]"
C=C(C)CCC,"[None, 98.0539288310036, 96.4111102689958, 75.5426709649815, 88.8571569270022, 110.437191437003, None, 88.122971397001, None, None, 86.0126586300142, None, 96.6708989949998, None, 100.172399215005, None, None]"
CC(C)CC(C)O,"[87.6121790710243, None, 87.4157687539852, None, None, None, None, None, None, 95.6530793970191, None, None, None, 98.6048817330215, None, None, 100.69636923002, None, None, 103.48376420801]"
CCC=C(C)C(=O)OC,"[72.0882339199818, 99.6026210429993, None, 102.597721499999, 103.025055129026, None, 98.9067135620085, 92.9309453550076, None, None, None, 83.0163031550351, None, 106.406701130014, 87.4534192940328, None, None, 97.8223780100353, None, None]"
CCCCCCCCO,"[89.2361723630262, 87.4847947439893, 87.7270132179841, 87.8092168969906, 86.4575625109789, 87.8550250540176, 85.5213190830241, 94.848612859017, 100.078272865047, None, None, 97.0166564540007, None, 97.3034280670257, None, 97.2475797660241, None, 96.9325702480347, None, 95.8105841560138, None, 97.1666311050144, None, 93.2340322020271, None, 102.117049606036]"
CCC(=O)OCC(C)C,"[86.6828382420165, 93.278585340986, None, 101.036479108018, 95.8645499300202, 86.9652172919813, 88.9412431330217, None, 100.516274147011, None, None, 91.9156357930028, None, 96.7060394990002, None, 95.8614123849925, None, None, None, None, None, None]"
C/C=C\CC,"[99.9891665870043, None, 98.0043556199861, None, 85.9317099690046, None, None, 105.681928235006, 105.30605034401, 85.6003852170029, None, 100.351866788998, None, None]"
CCCCCC(C)O,"[None, 87.3881583579836, 87.7157180560126, 89.211699511981, None, None, None, None, None, None, 97.0492869220253, None, 97.2344020770217, None, 97.2664050360122, None, 98.5829189180056, None, None, 100.690721648999, None, None, 103.396540457016]"
CCCCC(O)CC,"[89.1778140259952, 87.2469688329833, 88.2578858320349, None, None, None, 89.8228932780073, None, None, None, 97.0172839630348, None, 97.1616110330271, None, 97.444617592026, None, None, 103.271666166046, 97.3084481390487, None, 99.9452409570261, None, None]"
CCC(C)C(C)O,"[89.0215642849616, None, None, None, None, None, 98.9669544259991, None, None, 95.9768740409863, None, None, 99.351617442991, None, None, None, 100.472348517015, None, None, 103.204522703001]"
CCCCC(C=O)CC,"[None, 87.2739517199865, 87.4697345279916, None, None, None, None, 88.8483718010065, 100.20189213802, None, None, 97.051796958019, None, 96.8415814430147, None, 96.2040322990192, None, None, 87.9868019440059, 96.0427624859983, None, 99.8799800210125, None, None]"
CCOC(=O)CC(C)C,"[90.0556991169903, 94.7858619589971, 100.626715730982, None, 93.7592572349851, 83.4875624140224, 88.4825340540384, None, 101.483893025029, None, None, 96.0760204630214, None, 92.7790881770343, None, 95.1134216570618, None, None, None, None, None, None]"
COC(=O)C=C(C)C,"[92.9014524320107, 98.2434365490067, None, 106.50710257001, None, None, None, 97.5148986000269, None, None, 110.44472154502, 87.1553525190006, None, None, None, None, None]"
CCC(C)CCO,"[88.6230960700046, None, None, None, 84.6139410689965, 93.4015771049964, 98.8345500270124, None, None, 96.3571444949893, None, None, 99.2669037279909, None, None, 97.4157521779918, None, 92.1327539069896, None, 103.033212746006]"
CCCC(C)CO,"[88.3733474879931, 87.8387098199875, None, None, None, 95.4855344940141, None, None, None, 96.3502418960424, None, 97.518036145019, None, None, 100.772297819042, None, None, 93.5320989770236, None, None]"
CCCCCOC=O,"[89.4871759628918, 87.6485745929681, 88.9588133849774, 88.704672239977, 95.7114377340145, 101.133743003022, None, None, None, None, 97.1961240280113, None, 97.3674339850068, None, 98.1053845690342, None, 96.2749408160185, None, 98.1329949650001]"
CCC(C)OC(C)=O,"[90.9624496219838, None, None, None, 101.529701181985, 94.1332525989683, None, 100.52066671, None, None, 98.2346514229932, None, None, None, None, None, 97.2921329050186, None, None]"
CCCCC(C)O,"[89.1552237020165, 87.5092675949631, 89.3704592890082, None, None, None, None, None, None, 97.0618371019936, None, 97.3831217100029, None, 98.636884692012, None, None, 100.755355076014, None, None, 103.623071206015]"
C/C=C(\C)C(=O)OCC,"[101.85098579003, None, 102.83554741097, 102.779699110004, None, 98.8169797749854, 93.8364408420043, 89.838581003039, 83.8577927240151, None, None, None, 87.6956377680277, None, None, 98.6268445480374, None, 101.423652161039, None, None]"
CCCC(O)CC,"[88.9418706419488, 87.9792718359536, None, None, None, 89.7890077919502, 100.042504851995, None, None, 96.9237851219855, None, 97.5155261089896, None, None, 103.263508548995, 97.2764451799869, None, 99.9628112090174, None, None]"
CC(C)C(C)O,"[88.2440806339984, None, None, None, None, None, None, None, 96.3458493330179, None, None, None, None, None, None, None, 103.172519744011]"
CCC(C)CO,"[89.6057751640204, None, None, None, 95.4585516070109, 99.3102018490242, None, None, 97.2952704500463, None, None, 100.734019770032, None, None, 93.4756231670235, None, 101.967702464021]"
CCCCOCC(C)O,"[None, None, 86.1726734249848, 86.1130600699926, 90.3292930409772, None, None, None, 100.270918128024, None, None, 96.8177361010036, None, 98.4279241950046, None, 94.1470577970048, None, 95.6963775180168, None, None, 101.461930210013, None, None, 106.03270576603]"
COC(=O)C(C)(C)C,"[92.5249470319625, 99.5988559890089, None, 89.7682999950025, 78.8684686649848, None, None, 98.121699802993, None, None, 101.515268475021, None, None, None, None, None, None, None, None]"
CCCC(C)O,"[89.209189476023, 89.0968653650212, None, None, None, 100.024934600039, None, None, 97.1402757270453, None, 98.7109307540391, None, None, 100.726489662015, None, None, 103.565340378018]"
CC(C)(C)OC=O,"[88.2403155800436, None, None, 94.7908820310201, 100.850108935024, None, 102.201135812038, None, None, None, None, None, None, None, None, 96.5679875190277]"
CCOC(=O)C(C)CC,"[90.0375013560005, None, 100.255230403028, None, None, None, None, 90.3681985990217, 101.442477431027, None, None, 98.8408251170322, None, None, 101.01137874801, None, None, 98.1091496230247, None, 100.223854953036, None, None]"
CCC(C)C(C)=O,"[90.1924960790016, None, None, None, 84.0611056400012, None, 99.9402208850387, None, None, 97.9384671750276, None, None, 99.8423294810362, None, None, 94.6904805910239, None, None]"
CCC(C)OC,"[90.7723143950001, None, None, None, 84.2311605789999, 100.101490698024, None, None, 98.3005398680052, None, None, 100.183066868032, None, None, 94.0253210510268, None, None]"
CCCC(C)C=O,"[89.2280147459754, 87.9504064219908, None, None, None, None, 100.228247516025, None, None, 96.8509940780266, None, 97.83241815401, None, None, 99.9301807410284, None, None, 87.6692823900229]"
CCOC(=O)C(C)C,"[90.038756374033, 94.1464302880064, 100.391399856005, None, 90.9505269510139, 81.6677863139085, None, 101.431809778054, None, None, 96.0597052290269, None, 87.9679766740535, None, None, None, None, None, None]"
CC[C@@H](C)O,"[90.1485704490055, None, None, None, 99.0912012080243, None, None, 97.5067409830118, None, None, 100.759120129987, None, None, 103.458663848002]"
CCC(C)C(=O)OC,"[90.3926714500312, None, None, None, None, 100.338689100031, None, None, None, None, 98.1348774920311, None, None, 101.089817373026, None, None, 98.1417800910493, None, None]"
CCC(C)C=O,"[89.6572309019975, None, None, None, None, 100.104628243016, None, None, 97.4540302270022, None, None, 100.017404492022, None, None, 87.6962652770261]"
COC1CCCCO1,"[85.4485280389939, None, None, None, None, None, None, None, 95.8118391740107, None, None, None, 99.8209941750187, None, 98.1047570600001, None, 98.6419047639994, None, 95.2301383310168, None]"
C=CC(=O)OCC,"[None, 104.244305116016, None, None, 95.3895256169711, 89.7457096710238, 110.765378644031, None, 112.058047184013, 98.6324921290231, None, 101.480755480037, None, None]"
CCC(O)COC,"[90.6336349059936, None, None, None, 87.9579365300075, 84.8398443089969, 100.351866789034, None, None, 98.4373368300165, None, None, 105.78860476504, 95.6813173020192, None, 95.7585009090383, None, None]"
CCC1CO1,"[87.6874801509947, None, None, None, None, 100.331158991997, None, None, 95.8124666829912, None, None, 102.942223940986, None]"
COCC(C)OC,"[83.6551073169918, 86.1651433170038, None, None, None, 84.3403471450452, 95.3663077840297, None, None, 94.7708017430351, None, None, 101.409846963038, None, None, 94.8605355300226, None, None]"
COCCCO,"[85.5244566279805, 87.0235756289766, 88.524577156968, 89.1376534499896, 97.2651500180154, 97.7119364260288, None, None, 94.325897862017, None, 99.4677066080189, None, 92.1660118839414, None, 106.122439553018]"
COCC(C)O,"[84.9452658210161, 88.9933263799973, None, None, None, 95.7829737600122, None, None, 95.7955239400162, None, None, 101.488913097017, None, None, 106.187072980033]"
COCCOCCOC,"[84.0585956040075, 85.3500091260286, 82.7019211460085, 84.9634635820058, None, None, None, None, 95.474866841041, None, None, 94.8567704760321, None, 95.0638484460086, None, None, None, None, None, None, None, None]"
COC(OC)C(C)=O,"[None, 74.3805242970085, None, None, 78.2472347550195, 86.2730748650166, None, None, None, None, 78.823915526026, None, None, None, 94.3171127360391, None, None]"
COC(OC)OC,"[89.7701825219977, 92.9177676660052, None, None, None, None, 96.0019744009943, None, None, 95.3405799150234, None, None, None, None, None, None]"
C1=C\CCCCCC/1,"[None, None, None, None, None, None, None, None, 106.172012764035, None, 86.8924262480224, None, 95.2000178990216, None, 99.5110047290166, None, None, None, None, None, None, None]"
CC1C=CCCC1,"[None, None, None, None, None, None, None, 100.789240562, None, None, None, 107.913350238991, 107.610263392007, 83.2465989579888, None, 97.2130667710042, None, 97.7226040790019, None]"
CC1CC=CCC1,"[None, None, None, None, None, None, None, 100.429677905016, None, None, None, 83.8502626159984, None, 107.779690822007, 107.972963594018, 83.3739832850238, None, 97.5293313070261, None]"
C=CCNC,"[None, 91.9137532660075, 69.3742574950032, 84.0203175549971, 109.536088513013, None, 107.005344716, 76.5586080359847, None, 93.8577761480039, 91.4901846910068, None, None]"
CCCC,"[89.298295754012, 87.3247799489652, None, 100.07639033798, None, None, 97.0957225879973, None, None, None, None, None, None]"
CCCC(C)C(C)C,"[88.3576597630327, 86.4092443179939, None, None, None, 86.2768399190071, None, 100.133493657014, None, None, 96.202149772024, None, 96.3816173460346, None, None, 99.2938866150298, None, None, 93.7448245280216, None, None, None, None, None, None]"
CCCCCC(C)CC,"[89.1740489720047, 87.4276914249908, 86.6407951390156, 87.0229481200139, None, None, None, 88.6532165020355, 100.124708531037, None, None, 97.044266850038, None, 97.2507173110161, None, 96.1902271010184, None, 96.5805376990317, None, None, 99.4752367160356, None, None, 96.4412307010267, None, 99.1012413520168, None, None]"
CC(C)/C=C\C(C)C,"[76.0710335430207, None, 95.9812666040109, None, None, None, None, None, None, None, 83.8019444230134, None, None, None, 104.446990523003, None, None, None, None, None, None, None, None]"
C1=CCC=C1,"[None, None, None, None, None, 113.978224723998, 114.698605055999, 81.7010442909851, None, None, None]"
C1=C\CCCC\C=C/1,"[None, None, None, None, None, None, None, None, 102.590191392018, 105.852610683021, 86.0685069309981, None, 96.8616617309997, None, None, None, None, None, None, None]"
CC1CC=CCC1C,"[None, None, None, None, None, None, None, None, 100.125963549033, None, None, None, 83.7699414640229, None, 107.952255797035, None, None, None, None, None, None, None]"
C[C@H]1CC[C@H](C)CC1,"[88.6218410520078, None, None, None, None, None, None, None, 100.344336681017, None, None, 95.4880445300078, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@H]1CC[C@@H](C)CC1,"[86.8579132530025, None, None, None, None, None, None, None, 98.7423062039956, None, None, 93.7228617130057, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CCC[C@@H](C)C1,"[None, None, None, None, None, None, None, None, 98.7084207180098, None, None, None, 97.5425089960285, None, 96.6470536530065, None, None, None, None, None, None, None, 97.7125639350272, None]"
C[C@H]1CCCC[C@@H]1C,"[None, None, None, None, None, None, None, None, 99.7908737430234, None, None, None, 97.5362339060087, None, 97.4157521779918, None, None, None, None, None, None, None, None, None]"
CC(C)(C)C12CC(C1)C2,"[86.3728487960144, None, None, 93.7523546360026, None, None, None, None, None, None, 100.677543960032, None, None, None, None, None, None, None, None, 104.933309998024, None, 103.982633863034, None, None, None, None]"
c1ccc2c(c1)CC2,"[None, None, None, None, None, None, None, None, None, 110.62858168202, None, None, None, 92.9378479540258, None, None, None]"
CCC(C)C(C)(C)C,"[87.1390372850061, None, None, None, 83.3087223489746, None, None, 98.9362064850054, None, None, 95.2960267759932, None, None, 98.1254648570192, None, None, 99.430056068007, None, None, None, None, None, None, None, None]"
C/C=C\C,"[100.244562749984, None, None, None, None, None, 105.952384614001, None, None, None, None]"
C=C/C=C\C,"[None, 113.803149712977, None, None, 110.176147693003, None, 105.365036189986, None, 105.517520876993, 82.4559376179875, None, None]"
C/C=C\C(C)(C)C,"[95.8739625649965, None, 91.7305206379708, 71.7669493119726, None, None, 86.7142136920086, None, None, 103.170009708017, 104.284465691986, 98.747953785017, None, None, None, None, None, None, None, None]"
CC1C=Cc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 100.715822009007, None, None, None, 114.006462629016, 113.980107251011, 111.387240062995, 111.05215025702, 111.123686283018, 110.83001207101]"
CC1CO1,"[None, None, None, None, 98.7335210779999, None, None, None, 102.931556287995, None]"
NCCO,"[89.9822805639973, 82.1290054289925, 98.2020209549864, 99.2863565069953, None, 92.1001234390007, None, 92.4835314379958, None, 105.198118795997]"
CC(=O)C=O,"[None, None, 73.0709130139977, None, 93.5088811440109, None, None, None]"
CC(N)C(=O)O,"[None, None, None, None, 109.923889075015, 100.797398179015, None, None, None, 100.344964190016, None, None]"
CC(O)C(C)O,"[None, None, None, None, None, 101.39478674704, None, None, None, 103.94812086805, None, None, None, None, None]"
CC(=O)c1ccccc1,"[85.4246826970184, None, 97.2136942800026, None, None, None, None, None, None, 95.4604341340061, None, None, 109.851098031021, 111.356492122001, 111.14878664299, None, None]"
O=C(O)C1CCCN1,"[None, 111.771903080022, None, None, None, None, None, None, None, None, 97.2205968790209, None, 97.9842753320189, None, 92.4596860960203, None, 94.4388494820171]"
COC(=O)c1ccccc1,"[93.6500706689754, 101.223476790009, None, 107.33666946802, None, None, None, None, None, None, 98.0162782910095, None, None, 111.820848782006, 111.377827428018, 111.106743540025, None, None]"
CC(C(=O)O)C(C)C(=O)O,"[None, None, None, 112.782192569968, None, None, None, None, None, 103.321866886026, None, None, None, 112.162213677964, None, None, None, None, None]"
C=C(C)[C@H]1CC=C(C)CC1,"[None, None, None, None, None, None, None, None, None, None, 109.425019419991, None, 88.1694070630086, None, None, None, 83.2491089940181, None, 108.033204458009, 88.1399141400117, None, None, 85.2288998890134, None, 97.7006412640216, None]"
NC(CO)(CO)CO,"[None, None, None, None, None, None, None, None, None, 91.5642307529982, None, None, None, None, None, None, None, None]"
O=c1[nH]cnc2[nH]ncc12,"[None, None, None, None, None, None, None, None, None, None, None, None, 107.892014933009, None, 116.257337412041]"
CC(N)Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 100.517529165008, None, None, None, None, None, 88.7812283379977, None, 110.577125944007, 110.825619508021, 111.262365772025, None, None]"
C1=C[C@H]2C=C[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, 107.813576308028, None, None, None, 103.271038657012, None]"
C#CCC(C)CC,"[None, 125.740880928996, None, None, None, 89.7821051930033, 131.496393477018, 88.5672477690029, None, None, 100.653071109022, None, None, 97.3090756480115, None, 99.5448902150024, None, None]"
C=CCC#N,"[None, 92.5268295590113, None, None, 110.065706109014, None, 107.260740878997, 80.2816189330018, None]"
CC=CC#N,"[105.341190847993, None, None, None, 84.9352256769879, None, None, 107.238778063999, 105.868925916998]"
CC(N)CN,"[None, None, None, 88.6369012680054, None, None, None, None, 98.9500116830062, None, 92.0198022870073, None, 99.0259402720107, None]"